USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 144:sc= 0.971 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.786 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.12 K(o=1.1,f=-0.68) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 175:sc= 1.12 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 0.967 USER MOD Single : A 1 MET CE :methyl -175:sc= -0.025 (180deg=-0.0746) USER MOD Single : A 1 MET N :NH3+ -144:sc= 1.34 (180deg=0.121) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0145) USER MOD Single : A 14 THR OG1 : rot -76:sc= 0.618 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 153:sc= 1.08 (180deg=0.351) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.107) USER MOD Single : A 31 GLN : amide:sc=-0.000348 X(o=-0.00035,f=-0.027) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 41 GLN : amide:sc= 0.429 K(o=0.43,f=-1.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.0022) USER MOD Single : A 59 TYR OH : rot 157:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0134 K(o=-0.013,f=-0.66) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -160:sc= 0.03 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.905 -7.564 -4.668 1.00 9.67 N ATOM 2 CA MET A 1 11.706 -7.430 -3.182 1.00 10.38 C ATOM 3 C MET A 1 10.312 -7.837 -2.781 1.00 9.62 C ATOM 4 O MET A 1 9.363 -7.677 -3.568 1.00 9.62 O ATOM 5 CB MET A 1 11.989 -5.944 -2.806 1.00 13.77 C ATOM 6 CG MET A 1 11.780 -5.623 -1.314 1.00 16.29 C ATOM 7 SD MET A 1 12.641 -4.146 -0.685 1.00 17.17 S ATOM 8 CE MET A 1 11.201 -3.087 -1.210 1.00 16.11 C ATOM 0 H1 MET A 1 12.877 -7.881 -4.861 1.00 9.67 H new ATOM 0 H2 MET A 1 11.232 -8.261 -5.047 1.00 9.67 H new ATOM 0 H3 MET A 1 11.744 -6.643 -5.124 1.00 9.67 H new ATOM 0 HA MET A 1 12.387 -8.092 -2.647 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.016 -5.700 -3.079 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.340 -5.300 -3.400 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.712 -5.500 -1.136 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.103 -6.484 -0.729 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.440 -2.037 -1.040 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.999 -3.246 -2.269 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.320 -3.357 -0.628 1.00 16.11 H new ATOM 20 N GLN A 2 10.087 -8.418 -1.594 1.00 9.27 N ATOM 21 CA GLN A 2 8.809 -8.875 -1.124 1.00 9.07 C ATOM 22 C GLN A 2 8.297 -7.998 -0.005 1.00 8.72 C ATOM 23 O GLN A 2 9.077 -7.436 0.780 1.00 8.22 O ATOM 24 CB GLN A 2 8.910 -10.412 -0.751 1.00 14.46 C ATOM 25 CG GLN A 2 7.535 -11.079 -0.355 1.00 17.01 C ATOM 26 CD GLN A 2 7.702 -12.566 -0.218 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.030 -13.181 0.779 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.507 -13.253 -1.401 1.00 19.49 N ATOM 0 H GLN A 2 10.835 -8.581 -0.920 1.00 9.27 H new ATOM 0 HA GLN A 2 8.062 -8.788 -1.913 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.331 -10.952 -1.599 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.608 -10.527 0.078 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.175 -10.658 0.584 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.783 -10.858 -1.113 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.232 -12.749 -2.244 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.638 -14.264 -1.431 1.00 19.49 H new ATOM 37 N ILE A 3 6.980 -7.678 0.050 1.00 5.87 N ATOM 38 CA ILE A 3 6.307 -6.944 1.119 1.00 5.07 C ATOM 39 C ILE A 3 4.953 -7.516 1.426 1.00 4.01 C ATOM 40 O ILE A 3 4.234 -8.132 0.661 1.00 4.61 O ATOM 41 CB ILE A 3 6.078 -5.447 0.918 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.348 -5.114 -0.326 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.490 -4.808 0.944 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.199 -3.602 -0.467 1.00 10.83 C ATOM 0 H ILE A 3 6.337 -7.945 -0.695 1.00 5.87 H new ATOM 0 HA ILE A 3 7.031 -7.062 1.926 1.00 5.07 H new ATOM 0 HB ILE A 3 5.432 -5.057 1.705 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.882 -5.515 -1.187 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.364 -5.583 -0.315 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.404 -3.730 0.805 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.965 -5.014 1.903 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.095 -5.230 0.142 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.660 -3.374 -1.387 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.644 -3.210 0.385 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.186 -3.141 -0.501 1.00 10.83 H new ATOM 56 N PHE A 4 4.562 -7.336 2.709 1.00 4.55 N ATOM 57 CA PHE A 4 3.325 -7.875 3.245 1.00 4.68 C ATOM 58 C PHE A 4 2.359 -6.738 3.588 1.00 5.30 C ATOM 59 O PHE A 4 2.784 -5.754 4.200 1.00 5.58 O ATOM 60 CB PHE A 4 3.608 -8.676 4.565 1.00 4.83 C ATOM 61 CG PHE A 4 4.394 -9.881 4.154 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.716 -11.013 3.702 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.807 -9.791 4.091 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.426 -12.105 3.202 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.483 -10.866 3.521 1.00 10.61 C ATOM 66 CZ PHE A 4 5.813 -12.042 3.099 1.00 8.90 C ATOM 0 H PHE A 4 5.109 -6.809 3.390 1.00 4.55 H new ATOM 0 HA PHE A 4 2.890 -8.530 2.490 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.167 -8.069 5.277 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.677 -8.965 5.054 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.637 -11.044 3.739 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.335 -8.928 4.468 1.00 8.34 H new ATOM 0 HE1 PHE A 4 3.901 -12.997 2.895 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.554 -10.802 3.396 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.371 -12.878 2.703 1.00 8.90 H new ATOM 76 N VAL A 5 1.087 -6.860 3.222 1.00 4.44 N ATOM 77 CA VAL A 5 0.096 -5.729 3.428 1.00 3.87 C ATOM 78 C VAL A 5 -0.954 -6.316 4.403 1.00 4.93 C ATOM 79 O VAL A 5 -1.626 -7.237 3.965 1.00 6.84 O ATOM 80 CB VAL A 5 -0.495 -5.076 2.145 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.318 -3.918 2.631 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.684 -4.567 1.259 1.00 9.13 C ATOM 0 H VAL A 5 0.693 -7.696 2.789 1.00 4.44 H new ATOM 0 HA VAL A 5 0.599 -4.854 3.839 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.094 -5.768 1.553 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.767 -3.408 1.779 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.105 -4.283 3.292 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.680 -3.222 3.176 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.287 -4.106 0.355 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.266 -3.832 1.815 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.324 -5.407 0.987 1.00 9.13 H new ATOM 92 N LYS A 6 -1.164 -5.761 5.591 1.00 6.04 N ATOM 93 CA LYS A 6 -2.165 -6.121 6.574 1.00 6.12 C ATOM 94 C LYS A 6 -3.470 -5.298 6.392 1.00 6.57 C ATOM 95 O LYS A 6 -3.445 -4.086 6.184 1.00 5.76 O ATOM 96 CB LYS A 6 -1.534 -5.947 8.019 1.00 7.45 C ATOM 97 CG LYS A 6 -0.783 -7.248 8.407 1.00 11.12 C ATOM 98 CD LYS A 6 -0.919 -7.570 9.929 1.00 14.54 C ATOM 99 CE LYS A 6 -0.173 -8.833 10.406 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.665 -10.051 9.825 1.00 20.55 N ATOM 0 H LYS A 6 -0.588 -4.983 5.913 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.457 -7.162 6.439 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.848 -5.100 8.030 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.316 -5.733 8.747 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.176 -8.081 7.824 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.272 -7.148 8.150 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.553 -6.715 10.498 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.977 -7.682 10.167 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.886 -8.730 10.168 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.251 -8.902 11.491 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.065 -10.846 10.124 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.642 -10.217 10.141 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.645 -9.974 8.788 1.00 20.55 H new ATOM 114 N THR A 7 -4.633 -6.045 6.305 1.00 7.41 N ATOM 115 CA THR A 7 -5.982 -5.482 6.170 1.00 7.48 C ATOM 116 C THR A 7 -6.825 -5.772 7.425 1.00 8.75 C ATOM 117 O THR A 7 -6.526 -6.650 8.240 1.00 8.58 O ATOM 118 CB THR A 7 -6.643 -5.947 4.834 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.718 -6.868 4.932 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.734 -6.523 3.819 1.00 9.17 C ATOM 0 H THR A 7 -4.629 -7.065 6.330 1.00 7.41 H new ATOM 0 HA THR A 7 -5.917 -4.396 6.106 1.00 7.48 H new ATOM 0 HB THR A 7 -7.012 -4.971 4.520 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.151 -6.960 4.058 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.307 -6.808 2.937 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.984 -5.783 3.540 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.240 -7.403 4.231 1.00 9.17 H new ATOM 128 N LEU A 8 -7.938 -4.946 7.614 1.00 9.84 N ATOM 129 CA LEU A 8 -8.869 -4.903 8.774 1.00 14.15 C ATOM 130 C LEU A 8 -9.402 -6.221 9.204 1.00 17.37 C ATOM 131 O LEU A 8 -9.371 -6.601 10.355 1.00 17.01 O ATOM 132 CB LEU A 8 -10.079 -3.937 8.458 1.00 16.63 C ATOM 133 CG LEU A 8 -11.260 -3.892 9.456 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.859 -3.366 10.899 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.395 -3.056 8.850 1.00 18.59 C ATOM 0 H LEU A 8 -8.201 -4.263 6.904 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.268 -4.535 9.606 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.682 -2.926 8.366 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.479 -4.212 7.482 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.594 -4.917 9.615 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.739 -3.363 11.543 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.099 -4.020 11.326 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.463 -2.353 10.820 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -13.232 -3.019 9.547 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -12.039 -2.044 8.657 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.722 -3.510 7.915 1.00 18.59 H new ATOM 147 N THR A 9 -9.828 -7.048 8.251 1.00 18.33 N ATOM 148 CA THR A 9 -10.525 -8.274 8.416 1.00 19.24 C ATOM 149 C THR A 9 -9.574 -9.420 8.502 1.00 19.48 C ATOM 150 O THR A 9 -10.018 -10.525 8.509 1.00 23.14 O ATOM 151 CB THR A 9 -11.696 -8.489 7.483 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.241 -8.375 6.120 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.807 -7.434 7.711 1.00 19.70 C ATOM 0 H THR A 9 -9.669 -6.837 7.266 1.00 18.33 H new ATOM 0 HA THR A 9 -11.030 -8.207 9.379 1.00 19.24 H new ATOM 0 HB THR A 9 -12.105 -9.480 7.682 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.995 -8.515 5.510 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.632 -7.620 7.023 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.168 -7.502 8.737 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.404 -6.437 7.533 1.00 19.70 H new ATOM 161 N GLY A 10 -8.279 -9.173 8.629 1.00 19.43 N ATOM 162 CA GLY A 10 -7.260 -10.138 9.019 1.00 18.74 C ATOM 163 C GLY A 10 -6.258 -10.600 7.984 1.00 17.62 C ATOM 164 O GLY A 10 -5.235 -11.154 8.336 1.00 19.74 O ATOM 0 H GLY A 10 -7.890 -8.247 8.454 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.701 -9.709 9.851 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.771 -11.022 9.400 1.00 18.74 H new ATOM 168 N LYS A 11 -6.523 -10.331 6.694 1.00 13.56 N ATOM 169 CA LYS A 11 -5.707 -10.693 5.567 1.00 11.91 C ATOM 170 C LYS A 11 -4.368 -10.012 5.605 1.00 10.18 C ATOM 171 O LYS A 11 -4.232 -8.817 5.901 1.00 9.10 O ATOM 172 CB LYS A 11 -6.405 -10.458 4.148 1.00 13.43 C ATOM 173 CG LYS A 11 -5.682 -11.230 3.009 1.00 16.69 C ATOM 174 CD LYS A 11 -6.557 -11.336 1.768 1.00 17.92 C ATOM 175 CE LYS A 11 -5.849 -12.055 0.593 1.00 20.81 C ATOM 176 NZ LYS A 11 -5.552 -13.494 0.922 1.00 21.93 N ATOM 0 H LYS A 11 -7.364 -9.826 6.415 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.564 -11.769 5.666 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.446 -10.777 4.199 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.409 -9.393 3.918 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.751 -10.722 2.757 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.417 -12.229 3.356 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.471 -11.874 2.019 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.852 -10.336 1.451 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.478 -12.007 -0.296 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -4.920 -11.536 0.355 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -5.140 -13.962 0.090 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -4.878 -13.537 1.713 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.433 -13.978 1.191 1.00 21.93 H new ATOM 190 N THR A 12 -3.285 -10.760 5.195 1.00 9.63 N ATOM 191 CA THR A 12 -2.005 -10.188 4.988 1.00 9.85 C ATOM 192 C THR A 12 -1.705 -10.544 3.496 1.00 11.66 C ATOM 193 O THR A 12 -1.687 -11.712 3.083 1.00 12.33 O ATOM 194 CB THR A 12 -0.848 -10.762 5.860 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.165 -10.726 7.239 1.00 10.91 O ATOM 196 CG2 THR A 12 0.426 -9.890 5.642 1.00 9.63 C ATOM 0 H THR A 12 -3.327 -11.763 5.014 1.00 9.63 H new ATOM 0 HA THR A 12 -2.038 -9.131 5.251 1.00 9.85 H new ATOM 0 HB THR A 12 -0.686 -11.798 5.561 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.850 -11.548 7.669 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.243 -10.282 6.247 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.709 -9.916 4.590 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.218 -8.861 5.936 1.00 9.63 H new ATOM 204 N ILE A 13 -1.568 -9.547 2.632 1.00 10.42 N ATOM 205 CA ILE A 13 -1.469 -9.675 1.171 1.00 11.84 C ATOM 206 C ILE A 13 -0.052 -9.633 0.834 1.00 10.55 C ATOM 207 O ILE A 13 0.646 -8.723 1.242 1.00 11.92 O ATOM 208 CB ILE A 13 -2.180 -8.582 0.427 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.722 -8.703 0.659 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.937 -8.626 -1.161 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.364 -7.325 0.363 1.00 16.46 C ATOM 0 H ILE A 13 -1.520 -8.576 2.939 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.947 -10.609 0.875 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.775 -7.647 0.813 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.146 -9.468 0.008 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.930 -9.007 1.685 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.480 -7.808 -1.635 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.872 -8.523 -1.369 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.294 -9.576 -1.558 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.441 -7.385 0.518 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.942 -6.576 1.033 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.161 -7.044 -0.670 1.00 16.46 H new ATOM 223 N THR A 14 0.508 -10.684 0.136 1.00 9.39 N ATOM 224 CA THR A 14 1.929 -10.705 -0.162 1.00 9.63 C ATOM 225 C THR A 14 2.164 -10.176 -1.530 1.00 11.20 C ATOM 226 O THR A 14 1.571 -10.655 -2.532 1.00 11.63 O ATOM 227 CB THR A 14 2.492 -12.059 -0.149 1.00 10.38 C ATOM 228 OG1 THR A 14 2.086 -12.722 1.043 1.00 16.30 O ATOM 229 CG2 THR A 14 4.015 -12.032 -0.161 1.00 11.66 C ATOM 0 H THR A 14 -0.014 -11.490 -0.208 1.00 9.39 H new ATOM 0 HA THR A 14 2.406 -10.101 0.610 1.00 9.63 H new ATOM 0 HB THR A 14 2.133 -12.575 -1.040 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.614 -12.389 1.798 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.397 -13.053 -0.151 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.363 -11.523 -1.060 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.376 -11.501 0.719 1.00 11.66 H new ATOM 237 N LEU A 15 3.097 -9.180 -1.648 1.00 8.29 N ATOM 238 CA LEU A 15 3.376 -8.567 -2.933 1.00 9.03 C ATOM 239 C LEU A 15 4.900 -8.589 -3.274 1.00 8.59 C ATOM 240 O LEU A 15 5.754 -8.561 -2.389 1.00 7.79 O ATOM 241 CB LEU A 15 2.949 -7.063 -2.993 1.00 11.08 C ATOM 242 CG LEU A 15 1.578 -6.675 -2.643 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.449 -5.165 -2.468 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.574 -7.275 -3.680 1.00 15.27 C ATOM 0 H LEU A 15 3.644 -8.810 -0.871 1.00 8.29 H new ATOM 0 HA LEU A 15 2.799 -9.160 -3.643 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.620 -6.509 -2.337 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.136 -6.713 -4.008 1.00 11.08 H new ATOM 0 HG LEU A 15 1.322 -7.097 -1.671 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.420 -4.915 -2.209 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.114 -4.833 -1.671 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.720 -4.666 -3.398 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.442 -6.983 -3.414 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.811 -6.899 -4.675 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.652 -8.362 -3.675 1.00 15.27 H new ATOM 256 N GLU A 16 5.211 -8.554 -4.582 1.00 11.04 N ATOM 257 CA GLU A 16 6.510 -8.355 -5.143 1.00 11.50 C ATOM 258 C GLU A 16 6.609 -6.823 -5.599 1.00 10.13 C ATOM 259 O GLU A 16 5.785 -6.347 -6.402 1.00 9.83 O ATOM 260 CB GLU A 16 6.725 -9.151 -6.485 1.00 17.22 C ATOM 261 CG GLU A 16 8.096 -9.058 -7.223 1.00 23.33 C ATOM 262 CD GLU A 16 9.288 -9.459 -6.371 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.293 -10.507 -5.712 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.308 -8.731 -6.517 1.00 28.86 O ATOM 0 H GLU A 16 4.498 -8.674 -5.301 1.00 11.04 H new ATOM 0 HA GLU A 16 7.230 -8.671 -4.389 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.539 -10.204 -6.273 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.955 -8.826 -7.185 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.064 -9.695 -8.107 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.240 -8.035 -7.572 1.00 23.33 H new ATOM 271 N VAL A 17 7.650 -6.129 -5.142 1.00 8.99 N ATOM 272 CA VAL A 17 7.912 -4.739 -5.427 1.00 8.85 C ATOM 273 C VAL A 17 9.340 -4.412 -5.825 1.00 8.04 C ATOM 274 O VAL A 17 10.134 -5.392 -5.852 1.00 8.99 O ATOM 275 CB VAL A 17 7.361 -3.844 -4.294 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.825 -3.788 -4.355 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.889 -4.244 -2.891 1.00 10.54 C ATOM 0 H VAL A 17 8.358 -6.547 -4.538 1.00 8.99 H new ATOM 0 HA VAL A 17 7.362 -4.509 -6.340 1.00 8.85 H new ATOM 0 HB VAL A 17 7.741 -2.836 -4.460 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.452 -3.154 -3.551 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.514 -3.377 -5.315 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.419 -4.793 -4.242 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.465 -3.578 -2.139 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.597 -5.271 -2.672 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.976 -4.164 -2.875 1.00 10.54 H new ATOM 287 N GLU A 18 9.707 -3.198 -6.028 1.00 7.29 N ATOM 288 CA GLU A 18 11.042 -2.710 -6.073 1.00 7.08 C ATOM 289 C GLU A 18 10.980 -1.442 -5.295 1.00 6.45 C ATOM 290 O GLU A 18 9.873 -0.828 -5.290 1.00 5.28 O ATOM 291 CB GLU A 18 11.535 -2.522 -7.432 1.00 10.28 C ATOM 292 CG GLU A 18 10.798 -1.618 -8.431 1.00 12.65 C ATOM 293 CD GLU A 18 11.515 -1.460 -9.748 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.688 -1.075 -9.726 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.899 -1.652 -10.852 1.00 18.17 O ATOM 0 H GLU A 18 9.024 -2.456 -6.180 1.00 7.29 H new ATOM 0 HA GLU A 18 11.756 -3.419 -5.653 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.553 -2.142 -7.351 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.599 -3.511 -7.886 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.805 -2.028 -8.615 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.658 -0.634 -7.983 1.00 12.65 H new ATOM 302 N PRO A 19 11.990 -0.926 -4.562 1.00 7.24 N ATOM 303 CA PRO A 19 11.967 0.422 -3.935 1.00 7.07 C ATOM 304 C PRO A 19 11.755 1.590 -4.874 1.00 6.65 C ATOM 305 O PRO A 19 11.211 2.546 -4.404 1.00 6.37 O ATOM 306 CB PRO A 19 13.313 0.460 -3.193 1.00 7.61 C ATOM 307 CG PRO A 19 14.201 -0.576 -3.895 1.00 8.16 C ATOM 308 CD PRO A 19 13.196 -1.664 -4.188 1.00 7.49 C ATOM 0 HA PRO A 19 11.099 0.549 -3.288 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.758 1.454 -3.240 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.186 0.217 -2.138 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.658 -0.181 -4.802 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.012 -0.925 -3.256 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.534 -2.315 -4.994 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.025 -2.297 -3.317 1.00 7.49 H new ATOM 316 N SER A 20 12.116 1.538 -6.180 1.00 6.80 N ATOM 317 CA SER A 20 11.838 2.644 -7.075 1.00 6.28 C ATOM 318 C SER A 20 10.438 2.725 -7.568 1.00 8.45 C ATOM 319 O SER A 20 9.961 3.758 -8.063 1.00 7.26 O ATOM 320 CB SER A 20 12.869 2.704 -8.285 1.00 8.57 C ATOM 321 OG SER A 20 14.259 2.957 -7.920 1.00 11.13 O ATOM 0 H SER A 20 12.592 0.747 -6.614 1.00 6.80 H new ATOM 0 HA SER A 20 11.972 3.527 -6.450 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.821 1.759 -8.826 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.546 3.484 -8.975 1.00 8.57 H new ATOM 0 HG SER A 20 14.812 2.974 -8.729 1.00 11.13 H new ATOM 327 N ASP A 21 9.621 1.760 -7.182 1.00 7.50 N ATOM 328 CA ASP A 21 8.194 1.695 -7.451 1.00 7.70 C ATOM 329 C ASP A 21 7.377 2.626 -6.507 1.00 7.08 C ATOM 330 O ASP A 21 7.901 3.169 -5.522 1.00 8.11 O ATOM 331 CB ASP A 21 7.564 0.276 -7.391 1.00 11.00 C ATOM 332 CG ASP A 21 6.373 0.052 -8.300 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.260 0.762 -9.346 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.547 -0.869 -8.083 1.00 14.36 O ATOM 0 H ASP A 21 9.952 0.959 -6.644 1.00 7.50 H new ATOM 0 HA ASP A 21 8.130 2.033 -8.485 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.333 -0.455 -7.642 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.258 0.077 -6.364 1.00 11.00 H new ATOM 339 N THR A 22 6.128 2.973 -6.948 1.00 5.37 N ATOM 340 CA THR A 22 5.428 4.130 -6.316 1.00 6.01 C ATOM 341 C THR A 22 4.168 3.613 -5.615 1.00 8.01 C ATOM 342 O THR A 22 3.757 2.465 -5.756 1.00 8.11 O ATOM 343 CB THR A 22 5.070 5.197 -7.301 1.00 8.92 C ATOM 344 OG1 THR A 22 4.220 4.703 -8.298 1.00 10.22 O ATOM 345 CG2 THR A 22 6.349 5.743 -7.953 1.00 9.65 C ATOM 0 H THR A 22 5.614 2.500 -7.692 1.00 5.37 H new ATOM 0 HA THR A 22 6.109 4.588 -5.599 1.00 6.01 H new ATOM 0 HB THR A 22 4.550 5.992 -6.766 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.001 5.422 -8.927 1.00 10.22 H new ATOM 0 HG21 THR A 22 6.088 6.521 -8.671 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.999 6.162 -7.185 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.869 4.935 -8.467 1.00 9.65 H new ATOM 353 N ILE A 23 3.567 4.446 -4.715 1.00 8.32 N ATOM 354 CA ILE A 23 2.420 4.062 -3.866 1.00 9.92 C ATOM 355 C ILE A 23 1.174 3.812 -4.629 1.00 10.01 C ATOM 356 O ILE A 23 0.427 2.912 -4.318 1.00 8.71 O ATOM 357 CB ILE A 23 2.137 5.080 -2.769 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.355 5.445 -1.935 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.004 4.725 -1.740 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.205 4.285 -1.364 1.00 12.30 C ATOM 0 H ILE A 23 3.874 5.407 -4.565 1.00 8.32 H new ATOM 0 HA ILE A 23 2.730 3.122 -3.409 1.00 9.92 H new ATOM 0 HB ILE A 23 1.799 5.914 -3.384 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.006 6.069 -2.547 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.018 6.058 -1.099 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.906 5.532 -1.014 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.060 4.595 -2.269 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.260 3.801 -1.222 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.039 4.692 -0.792 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.586 3.667 -0.714 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.590 3.678 -2.184 1.00 12.30 H new ATOM 372 N GLU A 24 1.014 4.553 -5.727 1.00 9.54 N ATOM 373 CA GLU A 24 -0.030 4.517 -6.755 1.00 11.81 C ATOM 374 C GLU A 24 -0.077 3.152 -7.356 1.00 11.14 C ATOM 375 O GLU A 24 -1.049 2.442 -7.622 1.00 10.62 O ATOM 376 CB GLU A 24 0.222 5.660 -7.844 1.00 19.24 C ATOM 377 CG GLU A 24 -0.585 5.602 -9.164 1.00 27.76 C ATOM 378 CD GLU A 24 -0.198 6.613 -10.195 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.212 7.832 -9.914 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.077 6.264 -11.349 1.00 36.51 O ATOM 0 H GLU A 24 1.695 5.281 -5.943 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.004 4.721 -6.311 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.019 6.621 -7.371 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.281 5.648 -8.100 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.474 4.607 -9.595 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.642 5.732 -8.930 1.00 27.76 H new ATOM 387 N ASN A 25 1.167 2.588 -7.642 1.00 9.43 N ATOM 388 CA ASN A 25 1.385 1.330 -8.290 1.00 10.96 C ATOM 389 C ASN A 25 1.131 0.165 -7.341 1.00 9.68 C ATOM 390 O ASN A 25 0.465 -0.810 -7.667 1.00 9.33 O ATOM 391 CB ASN A 25 2.865 1.265 -8.823 1.00 16.78 C ATOM 392 CG ASN A 25 3.083 2.297 -9.976 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.161 2.821 -10.597 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.345 2.363 -10.406 1.00 24.70 N ATOM 0 H ASN A 25 2.039 3.056 -7.397 1.00 9.43 H new ATOM 0 HA ASN A 25 0.684 1.248 -9.121 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.559 1.470 -8.008 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.084 0.259 -9.182 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.564 2.858 -11.271 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.090 1.919 -9.870 1.00 24.70 H new ATOM 401 N VAL A 26 1.591 0.320 -6.121 1.00 6.52 N ATOM 402 CA VAL A 26 1.161 -0.604 -5.074 1.00 5.53 C ATOM 403 C VAL A 26 -0.348 -0.699 -4.819 1.00 4.42 C ATOM 404 O VAL A 26 -0.909 -1.809 -4.816 1.00 3.40 O ATOM 405 CB VAL A 26 2.071 -0.490 -3.810 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.667 -1.480 -2.672 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.478 -0.911 -4.262 1.00 8.12 C ATOM 0 H VAL A 26 2.241 1.048 -5.826 1.00 6.52 H new ATOM 0 HA VAL A 26 1.327 -1.603 -5.476 1.00 5.53 H new ATOM 0 HB VAL A 26 1.994 0.526 -3.422 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.337 -1.351 -1.822 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.643 -1.277 -2.360 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.739 -2.504 -3.038 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.164 -0.852 -3.417 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.449 -1.935 -4.635 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.820 -0.245 -5.055 1.00 8.12 H new ATOM 417 N LYS A 27 -1.115 0.411 -4.763 1.00 2.64 N ATOM 418 CA LYS A 27 -2.498 0.379 -4.755 1.00 4.14 C ATOM 419 C LYS A 27 -3.174 -0.307 -5.930 1.00 5.58 C ATOM 420 O LYS A 27 -4.083 -1.092 -5.707 1.00 4.11 O ATOM 421 CB LYS A 27 -3.184 1.732 -4.403 1.00 3.97 C ATOM 422 CG LYS A 27 -2.730 2.306 -3.093 1.00 7.45 C ATOM 423 CD LYS A 27 -3.502 3.557 -2.638 1.00 9.02 C ATOM 424 CE LYS A 27 -3.506 4.649 -3.670 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.325 5.793 -3.175 1.00 15.47 N ATOM 0 H LYS A 27 -0.728 1.354 -4.723 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.672 -0.291 -3.913 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.981 2.451 -5.196 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.264 1.587 -4.373 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.822 1.539 -2.324 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.672 2.556 -3.168 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.530 3.279 -2.406 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.059 3.936 -1.717 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.487 4.977 -3.872 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.913 4.275 -4.610 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.988 6.675 -3.610 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.322 5.641 -3.428 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.237 5.861 -2.141 1.00 15.47 H new ATOM 439 N ALA A 28 -2.682 -0.112 -7.223 1.00 6.61 N ATOM 440 CA ALA A 28 -3.227 -0.744 -8.376 1.00 7.74 C ATOM 441 C ALA A 28 -2.906 -2.284 -8.349 1.00 9.17 C ATOM 442 O ALA A 28 -3.634 -3.124 -8.865 1.00 11.45 O ATOM 443 CB ALA A 28 -2.639 -0.139 -9.643 1.00 7.68 C ATOM 0 H ALA A 28 -1.893 0.501 -7.430 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.306 -0.592 -8.370 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.067 -0.634 -10.515 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.871 0.925 -9.680 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.557 -0.275 -9.643 1.00 7.68 H new ATOM 449 N LYS A 29 -1.735 -2.660 -7.724 1.00 8.96 N ATOM 450 CA LYS A 29 -1.455 -4.058 -7.459 1.00 7.90 C ATOM 451 C LYS A 29 -2.386 -4.725 -6.474 1.00 6.92 C ATOM 452 O LYS A 29 -2.685 -5.915 -6.575 1.00 6.87 O ATOM 453 CB LYS A 29 0.022 -4.222 -7.063 1.00 10.28 C ATOM 454 CG LYS A 29 0.507 -5.598 -7.426 1.00 14.94 C ATOM 455 CD LYS A 29 2.043 -5.754 -7.273 1.00 19.69 C ATOM 456 CE LYS A 29 2.505 -7.100 -7.794 1.00 22.63 C ATOM 457 NZ LYS A 29 2.493 -7.084 -9.288 1.00 24.98 N ATOM 0 H LYS A 29 -1.011 -2.011 -7.415 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.648 -4.591 -8.390 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.627 -3.470 -7.569 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.139 -4.058 -5.992 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.007 -6.333 -6.795 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.225 -5.818 -8.456 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.549 -4.956 -7.816 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.320 -5.651 -6.224 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.509 -7.318 -7.430 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.852 -7.890 -7.422 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.010 -7.911 -9.648 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.511 -7.115 -9.628 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.950 -6.215 -9.630 1.00 24.98 H new ATOM 471 N ILE A 30 -2.851 -3.994 -5.448 1.00 4.57 N ATOM 472 CA ILE A 30 -3.934 -4.459 -4.606 1.00 5.58 C ATOM 473 C ILE A 30 -5.286 -4.439 -5.331 1.00 7.26 C ATOM 474 O ILE A 30 -6.163 -5.252 -5.051 1.00 9.46 O ATOM 475 CB ILE A 30 -4.038 -3.582 -3.385 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.693 -3.529 -2.604 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.169 -4.034 -2.367 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.292 -4.839 -1.884 1.00 2.00 C ATOM 0 H ILE A 30 -2.484 -3.078 -5.192 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.706 -5.489 -4.332 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.299 -2.599 -3.778 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.899 -3.259 -3.300 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.753 -2.731 -1.864 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.183 -3.355 -1.514 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.138 -4.010 -2.866 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.963 -5.047 -2.021 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.341 -4.696 -1.371 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.060 -5.105 -1.158 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.192 -5.641 -2.616 1.00 2.00 H new ATOM 490 N GLN A 31 -5.451 -3.602 -6.385 1.00 7.06 N ATOM 491 CA GLN A 31 -6.700 -3.804 -7.263 1.00 8.67 C ATOM 492 C GLN A 31 -6.692 -5.114 -7.994 1.00 10.90 C ATOM 493 O GLN A 31 -7.729 -5.802 -8.094 1.00 9.63 O ATOM 494 CB GLN A 31 -6.803 -2.623 -8.292 1.00 9.12 C ATOM 495 CG GLN A 31 -8.107 -2.550 -9.082 1.00 10.76 C ATOM 496 CD GLN A 31 -8.250 -1.287 -9.950 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.291 -0.772 -10.529 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.521 -0.830 -9.983 1.00 14.76 N ATOM 0 H GLN A 31 -4.823 -2.845 -6.656 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.567 -3.816 -6.602 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.671 -1.684 -7.755 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.976 -2.706 -8.997 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.179 -3.428 -9.724 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.944 -2.595 -8.385 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.253 -1.322 -9.471 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.748 0.007 -10.520 1.00 14.76 H new ATOM 507 N ASP A 32 -5.531 -5.508 -8.546 1.00 10.93 N ATOM 508 CA ASP A 32 -5.137 -6.669 -9.366 1.00 14.01 C ATOM 509 C ASP A 32 -5.318 -7.953 -8.516 1.00 14.04 C ATOM 510 O ASP A 32 -5.940 -8.894 -8.977 1.00 13.39 O ATOM 511 CB ASP A 32 -3.694 -6.322 -9.849 1.00 18.01 C ATOM 512 CG ASP A 32 -3.327 -7.287 -10.926 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.028 -7.220 -12.001 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.301 -8.056 -10.859 1.00 25.17 O ATOM 0 H ASP A 32 -4.712 -4.918 -8.401 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.740 -6.871 -10.252 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.652 -5.299 -10.223 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.988 -6.388 -9.021 1.00 18.01 H new ATOM 519 N LYS A 33 -4.926 -7.971 -7.269 1.00 14.22 N ATOM 520 CA LYS A 33 -5.120 -9.075 -6.343 1.00 14.00 C ATOM 521 C LYS A 33 -6.522 -9.167 -5.708 1.00 12.37 C ATOM 522 O LYS A 33 -7.078 -10.229 -5.696 1.00 12.17 O ATOM 523 CB LYS A 33 -4.164 -8.825 -5.164 1.00 18.62 C ATOM 524 CG LYS A 33 -2.663 -9.083 -5.362 1.00 24.00 C ATOM 525 CD LYS A 33 -2.351 -10.470 -5.759 1.00 27.61 C ATOM 526 CE LYS A 33 -0.827 -10.823 -5.852 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.548 -12.190 -6.096 1.00 30.06 N ATOM 0 H LYS A 33 -4.439 -7.182 -6.843 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.957 -9.988 -6.916 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.283 -7.786 -4.857 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.498 -9.443 -4.331 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.283 -8.401 -6.123 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.137 -8.852 -4.436 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.819 -11.147 -5.045 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.810 -10.663 -6.729 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.378 -10.228 -6.647 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.343 -10.528 -4.921 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.481 -12.331 -6.142 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.943 -12.768 -5.327 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.977 -12.476 -6.999 1.00 30.06 H new ATOM 541 N GLU A 34 -7.070 -8.046 -5.162 1.00 10.11 N ATOM 542 CA GLU A 34 -8.205 -8.244 -4.237 1.00 10.07 C ATOM 543 C GLU A 34 -9.457 -7.379 -4.657 1.00 9.32 C ATOM 544 O GLU A 34 -10.437 -7.294 -3.963 1.00 11.61 O ATOM 545 CB GLU A 34 -7.774 -7.905 -2.806 1.00 14.77 C ATOM 546 CG GLU A 34 -6.941 -9.086 -2.172 1.00 18.75 C ATOM 547 CD GLU A 34 -7.791 -10.335 -2.132 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.931 -10.327 -1.620 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.312 -11.350 -2.694 1.00 25.19 O ATOM 0 H GLU A 34 -6.775 -7.084 -5.328 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.502 -9.292 -4.285 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.176 -6.994 -2.809 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.654 -7.707 -2.194 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.039 -9.265 -2.758 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.619 -8.819 -1.165 1.00 18.75 H new ATOM 556 N GLY A 35 -9.417 -6.818 -5.880 1.00 7.22 N ATOM 557 CA GLY A 35 -10.545 -6.155 -6.539 1.00 6.29 C ATOM 558 C GLY A 35 -10.882 -4.729 -6.103 1.00 6.93 C ATOM 559 O GLY A 35 -11.915 -4.225 -6.490 1.00 7.41 O ATOM 0 H GLY A 35 -8.571 -6.817 -6.449 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.346 -6.140 -7.611 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.432 -6.771 -6.388 1.00 6.29 H new ATOM 563 N ILE A 36 -10.002 -4.026 -5.337 1.00 5.86 N ATOM 564 CA ILE A 36 -10.290 -2.863 -4.541 1.00 6.07 C ATOM 565 C ILE A 36 -9.859 -1.648 -5.337 1.00 6.36 C ATOM 566 O ILE A 36 -8.675 -1.500 -5.758 1.00 6.18 O ATOM 567 CB ILE A 36 -9.613 -2.937 -3.227 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.040 -4.201 -2.412 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.875 -1.670 -2.414 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.284 -4.302 -1.042 1.00 9.49 C ATOM 0 H ILE A 36 -9.020 -4.297 -5.275 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.356 -2.799 -4.325 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.544 -3.021 -3.423 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.114 -4.169 -2.231 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.842 -5.096 -3.002 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.369 -1.744 -1.452 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.496 -0.804 -2.957 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.947 -1.557 -2.252 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.612 -5.195 -0.510 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.211 -4.361 -1.222 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.503 -3.420 -0.440 1.00 9.49 H new ATOM 582 N PRO A 37 -10.702 -0.650 -5.563 1.00 8.65 N ATOM 583 CA PRO A 37 -10.301 0.609 -6.146 1.00 9.18 C ATOM 584 C PRO A 37 -9.154 1.288 -5.431 1.00 9.85 C ATOM 585 O PRO A 37 -9.287 1.415 -4.210 1.00 8.51 O ATOM 586 CB PRO A 37 -11.568 1.446 -6.041 1.00 11.42 C ATOM 587 CG PRO A 37 -12.722 0.435 -6.023 1.00 9.27 C ATOM 588 CD PRO A 37 -12.133 -0.745 -5.251 1.00 8.33 C ATOM 0 HA PRO A 37 -9.924 0.473 -7.160 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.564 2.054 -5.136 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.658 2.130 -6.884 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.605 0.840 -5.529 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.023 0.148 -7.031 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.321 -0.663 -4.180 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.557 -1.695 -5.577 1.00 8.33 H new ATOM 596 N PRO A 38 -8.062 1.729 -5.992 1.00 8.71 N ATOM 597 CA PRO A 38 -6.942 2.488 -5.347 1.00 9.08 C ATOM 598 C PRO A 38 -7.358 3.646 -4.510 1.00 9.28 C ATOM 599 O PRO A 38 -6.708 3.965 -3.506 1.00 6.50 O ATOM 600 CB PRO A 38 -5.966 2.901 -6.466 1.00 10.31 C ATOM 601 CG PRO A 38 -6.131 1.709 -7.397 1.00 10.81 C ATOM 602 CD PRO A 38 -7.613 1.309 -7.368 1.00 12.00 C ATOM 0 HA PRO A 38 -6.462 1.830 -4.623 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.245 3.843 -6.938 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.943 3.014 -6.108 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.822 1.967 -8.410 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.503 0.879 -7.074 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.181 1.816 -8.148 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.743 0.238 -7.524 1.00 12.00 H new ATOM 610 N ASP A 39 -8.426 4.397 -4.877 1.00 11.20 N ATOM 611 CA ASP A 39 -8.927 5.579 -4.215 1.00 14.96 C ATOM 612 C ASP A 39 -9.831 5.191 -3.073 1.00 13.99 C ATOM 613 O ASP A 39 -10.252 6.019 -2.271 1.00 13.75 O ATOM 614 CB ASP A 39 -9.814 6.383 -5.179 1.00 24.16 C ATOM 615 CG ASP A 39 -8.891 7.126 -6.167 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.137 6.462 -6.972 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.885 8.359 -6.100 1.00 34.22 O ATOM 0 H ASP A 39 -8.981 4.159 -5.699 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.065 6.153 -3.875 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.492 5.720 -5.716 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.432 7.092 -4.627 1.00 24.16 H new ATOM 622 N GLN A 40 -10.186 3.895 -2.925 1.00 11.60 N ATOM 623 CA GLN A 40 -10.851 3.494 -1.652 1.00 10.76 C ATOM 624 C GLN A 40 -9.783 2.925 -0.725 1.00 8.01 C ATOM 625 O GLN A 40 -10.050 2.552 0.408 1.00 8.96 O ATOM 626 CB GLN A 40 -11.903 2.334 -1.768 1.00 11.14 C ATOM 627 CG GLN A 40 -13.207 2.854 -2.479 1.00 14.85 C ATOM 628 CD GLN A 40 -14.258 1.732 -2.579 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.388 0.808 -1.783 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.172 1.910 -3.538 1.00 18.16 N ATOM 0 H GLN A 40 -10.041 3.153 -3.610 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.360 4.395 -1.311 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.479 1.503 -2.332 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.147 1.954 -0.776 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.619 3.696 -1.923 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.962 3.220 -3.476 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.070 2.676 -4.203 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.971 1.280 -3.604 1.00 18.16 H new ATOM 639 N GLN A 41 -8.481 2.896 -1.189 1.00 6.52 N ATOM 640 CA GLN A 41 -7.364 2.381 -0.400 1.00 3.87 C ATOM 641 C GLN A 41 -6.516 3.544 0.193 1.00 4.79 C ATOM 642 O GLN A 41 -6.151 4.413 -0.604 1.00 6.34 O ATOM 643 CB GLN A 41 -6.414 1.502 -1.315 1.00 4.20 C ATOM 644 CG GLN A 41 -7.059 0.221 -1.808 1.00 3.20 C ATOM 645 CD GLN A 41 -6.037 -0.322 -2.755 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.882 -0.542 -2.368 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.384 -0.593 -4.053 1.00 7.13 N ATOM 0 H GLN A 41 -8.210 3.232 -2.113 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.781 1.782 0.409 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.101 2.095 -2.174 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.513 1.253 -0.755 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.261 -0.471 -0.990 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.010 0.412 -2.305 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.335 -0.413 -4.375 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.691 -0.975 -4.697 1.00 7.13 H new ATOM 656 N ARG A 42 -6.179 3.505 1.482 1.00 5.73 N ATOM 657 CA ARG A 42 -5.154 4.320 2.096 1.00 6.97 C ATOM 658 C ARG A 42 -4.093 3.288 2.570 1.00 7.15 C ATOM 659 O ARG A 42 -4.399 2.389 3.294 1.00 7.33 O ATOM 660 CB ARG A 42 -5.579 5.263 3.292 1.00 13.23 C ATOM 661 CG ARG A 42 -6.513 6.425 2.822 1.00 21.27 C ATOM 662 CD ARG A 42 -6.767 7.518 3.829 1.00 26.14 C ATOM 663 NE ARG A 42 -7.895 8.417 3.299 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.894 8.953 4.045 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.265 8.423 5.195 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.522 10.001 3.515 1.00 36.39 N ATOM 0 H ARG A 42 -6.635 2.878 2.145 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.814 5.049 1.361 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.090 4.674 4.054 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.687 5.682 3.758 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.079 6.875 1.929 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.472 5.998 2.530 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.045 7.089 4.792 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.861 8.102 3.990 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.893 8.629 2.301 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.797 7.587 5.546 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.020 8.849 5.733 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.242 10.354 2.600 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.283 10.451 4.024 1.00 36.39 H new ATOM 680 N LEU A 43 -2.837 3.481 2.152 1.00 4.65 N ATOM 681 CA LEU A 43 -1.696 2.694 2.615 1.00 3.51 C ATOM 682 C LEU A 43 -1.040 3.459 3.749 1.00 5.56 C ATOM 683 O LEU A 43 -0.849 4.687 3.754 1.00 4.19 O ATOM 684 CB LEU A 43 -0.691 2.236 1.565 1.00 3.74 C ATOM 685 CG LEU A 43 -1.150 1.235 0.450 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.039 0.970 -0.596 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.516 -0.165 0.964 1.00 6.41 C ATOM 0 H LEU A 43 -2.584 4.199 1.473 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.097 1.737 2.948 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.308 3.127 1.068 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.147 1.779 2.091 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.022 1.737 0.031 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.406 0.270 -1.347 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.238 1.908 -1.078 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.834 0.545 -0.100 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.822 -0.792 0.126 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.650 -0.611 1.453 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.336 -0.088 1.678 1.00 6.41 H new ATOM 699 N ILE A 44 -0.605 2.673 4.763 1.00 4.58 N ATOM 700 CA ILE A 44 -0.025 3.030 6.006 1.00 5.55 C ATOM 701 C ILE A 44 1.177 2.173 6.037 1.00 5.46 C ATOM 702 O ILE A 44 1.084 0.976 5.891 1.00 6.04 O ATOM 703 CB ILE A 44 -0.965 2.783 7.185 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.054 3.950 7.362 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.154 2.673 8.456 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.196 3.909 6.260 1.00 13.90 C ATOM 0 H ILE A 44 -0.678 1.659 4.682 1.00 4.58 H new ATOM 0 HA ILE A 44 0.200 4.093 6.096 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.503 1.857 6.981 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.508 3.869 8.350 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.552 4.917 7.320 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.822 2.497 9.299 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.548 1.844 8.369 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.397 3.599 8.617 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.900 4.723 6.435 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.751 4.020 5.271 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.722 2.956 6.316 1.00 13.90 H new ATOM 718 N PHE A 45 2.314 2.782 6.417 1.00 6.75 N ATOM 719 CA PHE A 45 3.552 2.088 6.846 1.00 4.70 C ATOM 720 C PHE A 45 3.907 2.684 8.196 1.00 6.34 C ATOM 721 O PHE A 45 4.196 3.853 8.291 1.00 5.45 O ATOM 722 CB PHE A 45 4.690 2.316 5.842 1.00 5.51 C ATOM 723 CG PHE A 45 5.979 1.644 6.344 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.107 0.233 6.496 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.145 2.412 6.571 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.332 -0.398 6.811 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.348 1.835 6.963 1.00 6.64 C ATOM 728 CZ PHE A 45 8.436 0.408 7.043 1.00 6.84 C ATOM 0 H PHE A 45 2.405 3.798 6.436 1.00 6.75 H new ATOM 0 HA PHE A 45 3.402 1.010 6.904 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.414 1.910 4.869 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.857 3.385 5.706 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.229 -0.382 6.365 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.099 3.482 6.435 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.406 -1.474 6.869 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.201 2.452 7.203 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.382 -0.050 7.289 1.00 6.84 H new ATOM 738 N ALA A 46 3.899 1.831 9.272 1.00 6.53 N ATOM 739 CA ALA A 46 4.247 2.327 10.625 1.00 7.15 C ATOM 740 C ALA A 46 3.486 3.525 11.209 1.00 9.00 C ATOM 741 O ALA A 46 3.982 4.516 11.734 1.00 11.15 O ATOM 742 CB ALA A 46 5.780 2.477 10.692 1.00 8.99 C ATOM 0 H ALA A 46 3.664 0.840 9.223 1.00 6.53 H new ATOM 0 HA ALA A 46 3.877 1.565 11.311 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.067 2.841 11.678 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.248 1.509 10.512 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.110 3.186 9.933 1.00 8.99 H new ATOM 748 N GLY A 47 2.148 3.489 11.062 1.00 9.35 N ATOM 749 CA GLY A 47 1.266 4.565 11.458 1.00 11.68 C ATOM 750 C GLY A 47 1.382 5.848 10.676 1.00 11.14 C ATOM 751 O GLY A 47 0.915 6.910 11.027 1.00 13.93 O ATOM 0 H GLY A 47 1.657 2.692 10.657 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.238 4.210 11.382 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.449 4.788 12.509 1.00 11.68 H new ATOM 755 N LYS A 48 2.004 5.748 9.499 1.00 10.47 N ATOM 756 CA LYS A 48 2.191 6.841 8.490 1.00 8.82 C ATOM 757 C LYS A 48 1.480 6.452 7.214 1.00 7.68 C ATOM 758 O LYS A 48 1.953 5.634 6.415 1.00 6.47 O ATOM 759 CB LYS A 48 3.684 7.105 8.265 1.00 9.74 C ATOM 760 CG LYS A 48 4.003 8.270 7.301 1.00 14.14 C ATOM 761 CD LYS A 48 5.433 8.804 7.281 1.00 16.32 C ATOM 762 CE LYS A 48 5.628 10.059 6.386 1.00 20.04 C ATOM 763 NZ LYS A 48 7.050 10.439 6.234 1.00 23.92 N ATOM 0 H LYS A 48 2.418 4.868 9.191 1.00 10.47 H new ATOM 0 HA LYS A 48 1.757 7.773 8.854 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.150 7.312 9.228 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.144 6.196 7.877 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.751 7.948 6.291 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.339 9.099 7.546 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.733 9.047 8.300 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.099 8.015 6.932 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.200 9.868 5.402 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.077 10.895 6.816 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.121 11.281 5.628 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.455 10.649 7.169 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.575 9.654 5.798 1.00 23.92 H new ATOM 777 N GLN A 49 0.483 7.267 6.898 1.00 8.89 N ATOM 778 CA GLN A 49 -0.201 7.464 5.629 1.00 7.18 C ATOM 779 C GLN A 49 0.704 7.901 4.457 1.00 8.23 C ATOM 780 O GLN A 49 1.383 8.924 4.389 1.00 9.70 O ATOM 781 CB GLN A 49 -1.525 8.307 5.723 1.00 11.67 C ATOM 782 CG GLN A 49 -2.565 7.603 6.537 1.00 15.82 C ATOM 783 CD GLN A 49 -3.897 8.366 6.684 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.988 7.803 6.532 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.786 9.609 7.144 1.00 20.67 N ATOM 0 H GLN A 49 0.088 7.879 7.612 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.518 6.453 5.373 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.309 9.278 6.168 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.911 8.494 4.721 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.766 6.633 6.083 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.160 7.412 7.531 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.864 10.032 7.253 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.623 10.139 7.388 1.00 20.67 H new ATOM 794 N LEU A 50 0.661 7.044 3.388 1.00 6.51 N ATOM 795 CA LEU A 50 1.514 7.150 2.234 1.00 7.41 C ATOM 796 C LEU A 50 0.844 7.961 1.127 1.00 8.27 C ATOM 797 O LEU A 50 -0.396 8.100 1.088 1.00 8.34 O ATOM 798 CB LEU A 50 2.022 5.780 1.832 1.00 7.13 C ATOM 799 CG LEU A 50 2.677 4.908 2.912 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.806 3.423 2.384 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.002 5.524 3.435 1.00 9.11 C ATOM 0 H LEU A 50 0.011 6.260 3.337 1.00 6.51 H new ATOM 0 HA LEU A 50 2.409 7.724 2.476 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.183 5.222 1.416 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.745 5.915 1.028 1.00 7.13 H new ATOM 0 HG LEU A 50 2.037 4.875 3.794 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.271 2.803 3.151 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.815 3.032 2.153 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.421 3.409 1.484 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.430 4.873 4.197 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.706 5.627 2.609 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.802 6.505 3.866 1.00 9.11 H new ATOM 813 N GLU A 51 1.637 8.420 0.075 1.00 9.43 N ATOM 814 CA GLU A 51 1.158 9.294 -0.989 1.00 11.90 C ATOM 815 C GLU A 51 1.521 8.824 -2.421 1.00 11.49 C ATOM 816 O GLU A 51 2.589 8.359 -2.731 1.00 9.88 O ATOM 817 CB GLU A 51 1.665 10.722 -0.797 1.00 16.56 C ATOM 818 CG GLU A 51 0.915 11.801 -1.556 1.00 26.06 C ATOM 819 CD GLU A 51 1.444 13.233 -1.450 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.289 13.588 -2.278 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.045 14.066 -0.590 1.00 33.44 O ATOM 0 H GLU A 51 2.621 8.171 -0.022 1.00 9.43 H new ATOM 0 HA GLU A 51 0.072 9.255 -0.906 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.627 10.960 0.266 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.713 10.758 -1.095 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.902 11.524 -2.610 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.119 11.798 -1.212 1.00 26.06 H new ATOM 828 N ASP A 52 0.509 8.904 -3.288 1.00 12.71 N ATOM 829 CA ASP A 52 0.451 8.170 -4.574 1.00 16.56 C ATOM 830 C ASP A 52 1.693 8.162 -5.441 1.00 15.83 C ATOM 831 O ASP A 52 2.240 7.108 -5.847 1.00 17.21 O ATOM 832 CB ASP A 52 -0.707 8.765 -5.422 1.00 21.05 C ATOM 833 CG ASP A 52 -2.088 8.519 -4.725 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.531 7.371 -4.546 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.555 9.567 -4.169 1.00 28.37 O ATOM 0 H ASP A 52 -0.311 9.488 -3.122 1.00 12.71 H new ATOM 0 HA ASP A 52 0.315 7.130 -4.276 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.550 9.835 -5.561 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.709 8.311 -6.413 1.00 21.05 H new ATOM 840 N GLY A 53 2.214 9.337 -5.672 1.00 15.00 N ATOM 841 CA GLY A 53 3.371 9.489 -6.530 1.00 11.77 C ATOM 842 C GLY A 53 4.716 9.524 -5.979 1.00 11.10 C ATOM 843 O GLY A 53 5.671 9.822 -6.740 1.00 11.25 O ATOM 0 H GLY A 53 1.859 10.209 -5.279 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.343 8.671 -7.250 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.232 10.413 -7.091 1.00 11.77 H new ATOM 847 N ARG A 54 4.838 9.315 -4.670 1.00 8.53 N ATOM 848 CA ARG A 54 6.047 9.065 -3.906 1.00 9.05 C ATOM 849 C ARG A 54 6.506 7.660 -4.107 1.00 8.96 C ATOM 850 O ARG A 54 5.743 6.756 -4.459 1.00 11.60 O ATOM 851 CB ARG A 54 5.943 9.356 -2.361 1.00 7.97 C ATOM 852 CG ARG A 54 5.848 10.837 -1.976 1.00 9.62 C ATOM 853 CD ARG A 54 7.297 11.320 -1.742 1.00 12.20 C ATOM 854 NE ARG A 54 7.241 12.763 -1.643 1.00 18.23 N ATOM 855 CZ ARG A 54 8.307 13.594 -1.594 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.536 13.119 -1.552 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.039 14.898 -1.614 1.00 23.38 N ATOM 0 H ARG A 54 4.015 9.318 -4.067 1.00 8.53 H new ATOM 0 HA ARG A 54 6.770 9.781 -4.297 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.067 8.839 -1.969 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.814 8.925 -1.868 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.369 11.414 -2.767 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.245 10.967 -1.077 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.708 10.885 -0.831 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.945 11.013 -2.563 1.00 12.20 H new ATOM 0 HE ARG A 54 6.316 13.191 -1.607 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.694 12.111 -1.556 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.329 13.759 -1.515 1.00 25.50 H new ATOM 0 HH21 ARG A 54 7.072 15.219 -1.664 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.800 15.576 -1.579 1.00 23.38 H new ATOM 871 N THR A 55 7.814 7.411 -3.989 1.00 9.05 N ATOM 872 CA THR A 55 8.313 6.063 -4.152 1.00 9.03 C ATOM 873 C THR A 55 8.238 5.312 -2.801 1.00 8.15 C ATOM 874 O THR A 55 8.031 5.798 -1.686 1.00 5.91 O ATOM 875 CB THR A 55 9.765 6.007 -4.617 1.00 11.15 C ATOM 876 OG1 THR A 55 10.581 6.696 -3.641 1.00 11.95 O ATOM 877 CG2 THR A 55 9.937 6.724 -5.961 1.00 11.71 C ATOM 0 H THR A 55 8.524 8.115 -3.786 1.00 9.05 H new ATOM 0 HA THR A 55 7.686 5.603 -4.916 1.00 9.03 H new ATOM 0 HB THR A 55 10.058 4.963 -4.726 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.442 6.237 -3.552 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.981 6.670 -6.271 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.310 6.244 -6.712 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.643 7.768 -5.856 1.00 11.71 H new ATOM 885 N LEU A 56 8.438 3.961 -2.934 1.00 6.91 N ATOM 886 CA LEU A 56 8.566 3.086 -1.762 1.00 8.29 C ATOM 887 C LEU A 56 9.884 3.418 -0.951 1.00 8.05 C ATOM 888 O LEU A 56 9.987 3.431 0.278 1.00 10.17 O ATOM 889 CB LEU A 56 8.537 1.587 -2.169 1.00 6.60 C ATOM 890 CG LEU A 56 7.166 0.975 -2.279 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.304 1.459 -3.463 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.368 -0.566 -2.187 1.00 8.64 C ATOM 0 H LEU A 56 8.510 3.480 -3.831 1.00 6.91 H new ATOM 0 HA LEU A 56 7.709 3.274 -1.116 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.043 1.478 -3.128 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.113 1.018 -1.439 1.00 6.60 H new ATOM 0 HG LEU A 56 6.542 1.324 -1.456 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.339 0.952 -3.442 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.150 2.535 -3.385 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.813 1.232 -4.400 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.402 -1.065 -2.261 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.011 -0.898 -3.002 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.833 -0.816 -1.233 1.00 8.64 H new ATOM 904 N SER A 57 10.955 3.670 -1.754 1.00 8.92 N ATOM 905 CA SER A 57 12.283 4.115 -1.295 1.00 9.00 C ATOM 906 C SER A 57 12.286 5.419 -0.411 1.00 9.44 C ATOM 907 O SER A 57 12.981 5.422 0.609 1.00 10.91 O ATOM 908 CB SER A 57 13.360 4.321 -2.445 1.00 10.32 C ATOM 909 OG SER A 57 13.111 5.404 -3.341 1.00 13.59 O ATOM 0 H SER A 57 10.907 3.563 -2.767 1.00 8.92 H new ATOM 0 HA SER A 57 12.571 3.263 -0.679 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.334 4.474 -1.981 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.425 3.401 -3.026 1.00 10.32 H new ATOM 0 HG SER A 57 13.828 5.448 -4.008 1.00 13.59 H new ATOM 915 N ASP A 58 11.476 6.443 -0.599 1.00 9.11 N ATOM 916 CA ASP A 58 11.270 7.653 0.172 1.00 7.91 C ATOM 917 C ASP A 58 10.882 7.458 1.616 1.00 9.12 C ATOM 918 O ASP A 58 11.382 8.068 2.536 1.00 8.61 O ATOM 919 CB ASP A 58 10.125 8.444 -0.553 1.00 8.41 C ATOM 920 CG ASP A 58 10.207 9.920 -0.420 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.081 10.462 0.728 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.219 10.549 -1.506 1.00 11.70 O ATOM 0 H ASP A 58 10.861 6.443 -1.413 1.00 9.11 H new ATOM 0 HA ASP A 58 12.227 8.174 0.213 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.140 8.187 -1.612 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.166 8.110 -0.158 1.00 8.41 H new ATOM 927 N TYR A 59 10.078 6.384 1.845 1.00 7.97 N ATOM 928 CA TYR A 59 9.510 5.990 3.075 1.00 8.45 C ATOM 929 C TYR A 59 10.310 4.985 3.867 1.00 10.98 C ATOM 930 O TYR A 59 10.014 4.813 5.040 1.00 12.95 O ATOM 931 CB TYR A 59 8.082 5.423 2.633 1.00 7.94 C ATOM 932 CG TYR A 59 7.222 6.512 2.155 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.003 7.626 3.020 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.462 6.538 0.944 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.070 8.634 2.770 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.530 7.584 0.621 1.00 6.52 C ATOM 937 CZ TYR A 59 5.364 8.563 1.559 1.00 6.76 C ATOM 938 OH TYR A 59 4.291 9.460 1.336 1.00 7.63 O ATOM 0 H TYR A 59 9.817 5.752 1.089 1.00 7.97 H new ATOM 0 HA TYR A 59 9.466 6.824 3.776 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.207 4.679 1.847 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.607 4.920 3.475 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.594 7.693 3.921 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.595 5.732 0.237 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.899 9.433 3.477 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.990 7.595 -0.314 1.00 6.52 H new ATOM 0 HH TYR A 59 4.138 9.554 0.373 1.00 7.63 H new ATOM 948 N ASN A 60 11.431 4.484 3.330 1.00 12.38 N ATOM 949 CA ASN A 60 12.375 3.600 3.906 1.00 13.94 C ATOM 950 C ASN A 60 11.893 2.134 4.071 1.00 14.16 C ATOM 951 O ASN A 60 11.868 1.530 5.106 1.00 14.26 O ATOM 952 CB ASN A 60 13.017 4.109 5.291 1.00 19.23 C ATOM 953 CG ASN A 60 13.634 5.427 5.015 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.348 5.621 4.028 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.423 6.397 5.886 1.00 24.09 N ATOM 0 H ASN A 60 11.700 4.734 2.378 1.00 12.38 H new ATOM 0 HA ASN A 60 13.158 3.605 3.148 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.253 4.194 6.064 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.762 3.402 5.655 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.851 7.312 5.744 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.832 6.231 6.700 1.00 24.09 H new ATOM 962 N ILE A 61 11.238 1.548 2.949 1.00 11.08 N ATOM 963 CA ILE A 61 10.543 0.261 2.921 1.00 11.78 C ATOM 964 C ILE A 61 11.619 -0.861 2.516 1.00 13.74 C ATOM 965 O ILE A 61 12.504 -0.692 1.710 1.00 14.60 O ATOM 966 CB ILE A 61 9.298 0.259 2.070 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.371 1.454 2.448 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.585 -1.166 2.145 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.131 1.569 1.595 1.00 11.42 C ATOM 0 H ILE A 61 11.212 2.017 2.044 1.00 11.08 H new ATOM 0 HA ILE A 61 10.146 0.037 3.911 1.00 11.78 H new ATOM 0 HB ILE A 61 9.563 0.413 1.024 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.072 1.352 3.491 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.940 2.380 2.369 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.687 -1.157 1.527 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.268 -1.934 1.781 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.312 -1.382 3.178 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.542 2.425 1.923 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.418 1.705 0.552 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.537 0.660 1.692 1.00 11.42 H new ATOM 981 N GLN A 62 11.467 -2.062 3.093 1.00 13.97 N ATOM 982 CA GLN A 62 12.539 -2.956 3.086 1.00 15.52 C ATOM 983 C GLN A 62 12.071 -4.391 2.896 1.00 13.94 C ATOM 984 O GLN A 62 10.893 -4.743 2.902 1.00 12.15 O ATOM 985 CB GLN A 62 13.412 -2.864 4.370 1.00 19.53 C ATOM 986 CG GLN A 62 14.245 -1.565 4.435 1.00 26.38 C ATOM 987 CD GLN A 62 15.157 -1.355 5.681 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.070 -2.073 6.699 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.100 -0.392 5.634 1.00 32.71 N ATOM 0 H GLN A 62 10.617 -2.394 3.550 1.00 13.97 H new ATOM 0 HA GLN A 62 13.157 -2.663 2.238 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.767 -2.921 5.247 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.082 -3.723 4.411 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.875 -1.525 3.547 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.557 -0.721 4.376 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.182 0.202 4.809 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.731 -0.257 6.424 1.00 32.71 H new ATOM 998 N LYS A 63 13.020 -5.230 2.617 1.00 11.73 N ATOM 999 CA LYS A 63 13.011 -6.664 2.557 1.00 11.97 C ATOM 1000 C LYS A 63 12.089 -7.271 3.548 1.00 10.41 C ATOM 1001 O LYS A 63 12.337 -7.411 4.726 1.00 9.59 O ATOM 1002 CB LYS A 63 14.436 -7.215 2.677 1.00 13.73 C ATOM 1003 CG LYS A 63 14.632 -8.719 2.733 1.00 16.98 C ATOM 1004 CD LYS A 63 16.164 -9.063 2.813 1.00 20.19 C ATOM 1005 CE LYS A 63 16.583 -10.548 2.587 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.191 -11.102 1.312 1.00 25.97 N ATOM 0 H LYS A 63 13.950 -4.875 2.395 1.00 11.73 H new ATOM 0 HA LYS A 63 12.621 -6.950 1.580 1.00 11.97 H new ATOM 0 HB2 LYS A 63 15.009 -6.838 1.830 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.880 -6.790 3.577 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.114 -9.129 3.600 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.193 -9.184 1.850 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.685 -8.451 2.076 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.526 -8.757 3.795 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.666 -10.623 2.682 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.150 -11.157 3.380 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.510 -12.090 1.250 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.156 -11.066 1.222 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.625 -10.549 0.545 1.00 25.97 H new ATOM 1020 N GLU A 64 10.946 -7.757 3.023 1.00 10.04 N ATOM 1021 CA GLU A 64 9.913 -8.466 3.748 1.00 10.94 C ATOM 1022 C GLU A 64 9.240 -7.547 4.887 1.00 9.74 C ATOM 1023 O GLU A 64 8.778 -8.019 5.925 1.00 9.42 O ATOM 1024 CB GLU A 64 10.371 -9.811 4.263 1.00 18.31 C ATOM 1025 CG GLU A 64 10.627 -10.797 3.077 1.00 24.16 C ATOM 1026 CD GLU A 64 11.103 -12.138 3.472 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.544 -12.758 4.405 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.985 -12.706 2.749 1.00 32.61 O ATOM 0 H GLU A 64 10.723 -7.652 2.033 1.00 10.04 H new ATOM 0 HA GLU A 64 9.125 -8.690 3.029 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.284 -9.691 4.847 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.617 -10.226 4.932 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.702 -10.908 2.511 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.360 -10.351 2.405 1.00 24.16 H new ATOM 1035 N SER A 65 9.216 -6.202 4.699 1.00 6.85 N ATOM 1036 CA SER A 65 8.421 -5.330 5.590 1.00 6.90 C ATOM 1037 C SER A 65 6.896 -5.526 5.531 1.00 4.72 C ATOM 1038 O SER A 65 6.386 -6.191 4.654 1.00 3.91 O ATOM 1039 CB SER A 65 8.688 -3.904 5.076 1.00 7.28 C ATOM 1040 OG SER A 65 9.956 -3.363 5.531 1.00 10.56 O ATOM 0 H SER A 65 9.723 -5.713 3.961 1.00 6.85 H new ATOM 0 HA SER A 65 8.716 -5.550 6.616 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.672 -3.908 3.986 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.881 -3.249 5.405 1.00 7.28 H new ATOM 0 HG SER A 65 9.940 -2.386 5.457 1.00 10.56 H new ATOM 1046 N THR A 66 6.152 -5.031 6.553 1.00 4.48 N ATOM 1047 CA THR A 66 4.731 -5.180 6.764 1.00 3.80 C ATOM 1048 C THR A 66 4.259 -3.756 6.511 1.00 4.60 C ATOM 1049 O THR A 66 4.787 -2.842 7.141 1.00 5.33 O ATOM 1050 CB THR A 66 4.304 -5.724 8.153 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.767 -7.033 8.272 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.763 -5.802 8.371 1.00 3.40 C ATOM 0 H THR A 66 6.584 -4.479 7.294 1.00 4.48 H new ATOM 0 HA THR A 66 4.291 -5.941 6.120 1.00 3.80 H new ATOM 0 HB THR A 66 4.719 -5.029 8.882 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.508 -7.394 9.146 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.556 -6.193 9.367 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.331 -4.806 8.275 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.323 -6.462 7.624 1.00 3.40 H new ATOM 1060 N LEU A 67 3.248 -3.557 5.682 1.00 4.17 N ATOM 1061 CA LEU A 67 2.489 -2.350 5.512 1.00 3.85 C ATOM 1062 C LEU A 67 1.089 -2.659 5.911 1.00 3.80 C ATOM 1063 O LEU A 67 0.677 -3.790 6.199 1.00 5.54 O ATOM 1064 CB LEU A 67 2.501 -1.746 4.032 1.00 7.18 C ATOM 1065 CG LEU A 67 3.868 -1.246 3.593 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.860 -2.272 3.061 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.667 -0.051 2.700 1.00 11.66 C ATOM 0 H LEU A 67 2.918 -4.300 5.066 1.00 4.17 H new ATOM 0 HA LEU A 67 2.953 -1.581 6.130 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.161 -2.510 3.333 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.787 -0.924 3.978 1.00 7.18 H new ATOM 0 HG LEU A 67 4.397 -0.956 4.501 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.789 -1.772 2.787 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.062 -3.016 3.831 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.440 -2.763 2.183 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.636 0.325 2.372 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.078 -0.342 1.830 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.142 0.730 3.250 1.00 11.66 H new ATOM 1079 N HIS A 68 0.237 -1.658 5.967 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.086 -1.750 6.525 1.00 4.17 C ATOM 1081 C HIS A 68 -1.984 -0.941 5.599 1.00 5.32 C ATOM 1082 O HIS A 68 -1.627 0.080 4.954 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.159 -1.108 8.013 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.952 -2.099 9.063 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.940 -2.846 9.690 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.188 -2.589 9.645 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.341 -3.682 10.554 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.021 -3.535 10.552 1.00 16.30 N ATOM 0 H HIS A 68 0.458 -0.728 5.612 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.386 -2.795 6.608 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.406 -0.325 8.104 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.130 -0.634 8.153 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.175 -2.235 9.387 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.870 -4.389 11.176 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.669 -4.032 11.115 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.171 -1.514 5.405 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.187 -1.068 4.416 1.00 3.97 C ATOM 1098 C LEU A 69 -5.434 -0.710 5.187 1.00 5.07 C ATOM 1099 O LEU A 69 -5.802 -1.474 6.080 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.443 -2.218 3.413 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.396 -1.949 2.276 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.939 -0.780 1.391 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.467 -3.177 1.396 1.00 9.96 C ATOM 0 H LEU A 69 -3.474 -2.327 5.941 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.855 -0.200 3.847 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.484 -2.512 2.986 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.819 -3.075 3.972 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.361 -1.699 2.717 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.660 -0.628 0.588 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.870 0.126 1.993 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.962 -1.007 0.964 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.154 -2.993 0.570 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.476 -3.399 1.001 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.823 -4.024 1.982 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.113 0.380 4.905 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.444 0.829 5.422 1.00 6.26 C ATOM 1117 C VAL A 70 -8.213 1.261 4.204 1.00 9.22 C ATOM 1118 O VAL A 70 -7.704 1.730 3.206 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.418 1.903 6.454 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.645 1.426 7.722 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.837 3.233 5.910 1.00 8.54 C ATOM 0 H VAL A 70 -5.734 1.060 4.246 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.905 0.002 5.962 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.452 2.107 6.734 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.637 2.224 8.465 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.137 0.547 8.139 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.620 1.173 7.450 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.840 3.982 6.702 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.815 3.071 5.568 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.447 3.583 5.077 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.486 0.965 4.316 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.357 0.878 3.169 1.00 16.06 C ATOM 1133 C LEU A 71 -11.440 1.931 3.496 1.00 18.09 C ATOM 1134 O LEU A 71 -12.101 1.890 4.499 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.023 -0.439 2.987 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.043 -1.580 2.884 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.762 -3.006 2.866 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.091 -1.450 1.665 1.00 19.57 C ATOM 0 H LEU A 71 -9.947 0.778 5.206 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.790 1.028 2.250 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.697 -0.619 3.825 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.636 -0.410 2.086 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.438 -1.515 3.789 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.010 -3.792 2.791 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.333 -3.137 3.785 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.434 -3.064 2.010 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.409 -2.300 1.644 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.677 -1.432 0.746 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.518 -0.527 1.748 1.00 19.57 H new