USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 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 60 ASN : amide:sc=-0.000684 K(o=0.00067,f=-0.78) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.00135 K(o=0.00067,f=-0.78) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -176:sc= 1.12 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 130:sc= 0.903 USER MOD Single : A 1 MET CE :methyl 179:sc= 0 (180deg=-0.00134) USER MOD Single : A 1 MET N :NH3+ -163:sc= 2.17 (180deg=2.07) USER MOD Single : A 2 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.2!) USER MOD Single : A 7 THR OG1 : rot -86:sc= 1.29 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= 1.24 (180deg=-0.0137!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0421 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 1.28 (180deg=1.1) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 1.26 (180deg=1.12) USER MOD Single : A 31 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.38) 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) USER MOD Single : A 41 GLN : amide:sc= 0.847 K(o=0.85,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 158:sc= -0.16 (180deg=-1.02) USER MOD Single : A 49 GLN : amide:sc= 0.852 K(o=0.85,f=-0.32) USER MOD Single : A 55 THR OG1 : rot -77:sc= 0.982 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -39:sc= 0.576 USER MOD Single : A 63 LYS NZ :NH3+ 179:sc= 1.13 (180deg=1.08) USER MOD Single : A 65 SER OG : rot 99:sc= 1.28 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.846 K(o=0.85,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.330 -7.606 -5.113 1.00 9.67 N ATOM 2 CA MET A 1 11.382 -7.327 -3.683 1.00 10.38 C ATOM 3 C MET A 1 10.092 -7.775 -3.015 1.00 9.62 C ATOM 4 O MET A 1 9.027 -7.628 -3.591 1.00 9.62 O ATOM 5 CB MET A 1 11.794 -5.866 -3.268 1.00 13.77 C ATOM 6 CG MET A 1 12.041 -5.662 -1.742 1.00 16.29 C ATOM 7 SD MET A 1 12.733 -3.945 -1.523 1.00 17.17 S ATOM 8 CE MET A 1 11.192 -3.029 -1.494 1.00 16.11 C ATOM 0 H1 MET A 1 12.291 -7.571 -5.509 1.00 9.67 H new ATOM 0 H2 MET A 1 10.926 -8.552 -5.268 1.00 9.67 H new ATOM 0 H3 MET A 1 10.736 -6.894 -5.584 1.00 9.67 H new ATOM 0 HA MET A 1 12.217 -7.920 -3.310 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.701 -5.593 -3.808 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.012 -5.178 -3.590 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.112 -5.777 -1.183 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.737 -6.409 -1.361 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.401 -1.969 -1.351 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.667 -3.171 -2.438 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.570 -3.390 -0.675 1.00 16.11 H new ATOM 20 N GLN A 2 10.094 -8.391 -1.851 1.00 9.27 N ATOM 21 CA GLN A 2 8.893 -8.650 -1.132 1.00 9.07 C ATOM 22 C GLN A 2 8.591 -7.636 -0.086 1.00 8.72 C ATOM 23 O GLN A 2 9.495 -7.046 0.580 1.00 8.22 O ATOM 24 CB GLN A 2 9.009 -10.029 -0.510 1.00 14.46 C ATOM 25 CG GLN A 2 7.756 -10.721 -0.031 1.00 17.01 C ATOM 26 CD GLN A 2 7.847 -12.123 0.518 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.890 -12.825 0.744 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.086 -12.501 0.870 1.00 19.49 N ATOM 0 H GLN A 2 10.940 -8.722 -1.387 1.00 9.27 H new ATOM 0 HA GLN A 2 8.063 -8.597 -1.836 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.487 -10.681 -1.241 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.688 -9.951 0.339 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.312 -10.095 0.743 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.055 -10.741 -0.865 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.881 -11.894 0.670 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.233 -13.396 1.337 1.00 19.49 H new ATOM 37 N ILE A 3 7.286 -7.313 0.072 1.00 5.87 N ATOM 38 CA ILE A 3 6.655 -6.566 1.132 1.00 5.07 C ATOM 39 C ILE A 3 5.402 -7.364 1.475 1.00 4.01 C ATOM 40 O ILE A 3 4.917 -8.114 0.614 1.00 4.61 O ATOM 41 CB ILE A 3 6.243 -5.150 0.846 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.083 -4.934 -0.193 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.559 -4.373 0.463 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.806 -3.479 -0.556 1.00 10.83 C ATOM 0 H ILE A 3 6.599 -7.609 -0.621 1.00 5.87 H new ATOM 0 HA ILE A 3 7.398 -6.455 1.922 1.00 5.07 H new ATOM 0 HB ILE A 3 5.773 -4.756 1.747 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.325 -5.480 -1.104 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.170 -5.373 0.208 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.317 -3.333 0.244 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.261 -4.415 1.295 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.010 -4.833 -0.416 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.991 -3.433 -1.278 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.528 -2.927 0.342 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.702 -3.036 -0.992 1.00 10.83 H new ATOM 56 N PHE A 4 4.791 -7.177 2.630 1.00 4.55 N ATOM 57 CA PHE A 4 3.584 -7.764 3.070 1.00 4.68 C ATOM 58 C PHE A 4 2.540 -6.614 3.232 1.00 5.30 C ATOM 59 O PHE A 4 2.808 -5.402 3.554 1.00 5.58 O ATOM 60 CB PHE A 4 3.720 -8.615 4.412 1.00 4.83 C ATOM 61 CG PHE A 4 4.727 -9.698 4.235 1.00 7.97 C ATOM 62 CD1 PHE A 4 6.108 -9.440 4.187 1.00 8.34 C ATOM 63 CD2 PHE A 4 4.261 -10.993 3.955 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.978 -10.485 3.957 1.00 10.61 C ATOM 65 CE2 PHE A 4 5.147 -11.950 3.500 1.00 9.10 C ATOM 66 CZ PHE A 4 6.540 -11.737 3.549 1.00 8.90 C ATOM 0 H PHE A 4 5.181 -6.549 3.333 1.00 4.55 H new ATOM 0 HA PHE A 4 3.265 -8.492 2.324 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.016 -7.965 5.235 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.755 -9.046 4.677 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.483 -8.437 4.328 1.00 8.34 H new ATOM 0 HD2 PHE A 4 3.219 -11.239 4.094 1.00 6.69 H new ATOM 0 HE1 PHE A 4 8.036 -10.324 4.099 1.00 10.61 H new ATOM 0 HE2 PHE A 4 4.766 -12.878 3.100 1.00 9.10 H new ATOM 0 HZ PHE A 4 7.238 -12.516 3.280 1.00 8.90 H new ATOM 76 N VAL A 5 1.241 -6.922 3.040 1.00 4.44 N ATOM 77 CA VAL A 5 0.145 -6.008 3.361 1.00 3.87 C ATOM 78 C VAL A 5 -0.850 -6.613 4.299 1.00 4.93 C ATOM 79 O VAL A 5 -1.587 -7.610 3.974 1.00 6.84 O ATOM 80 CB VAL A 5 -0.678 -5.669 2.144 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.815 -4.642 2.525 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.203 -5.052 1.023 1.00 9.13 C ATOM 0 H VAL A 5 0.930 -7.815 2.657 1.00 4.44 H new ATOM 0 HA VAL A 5 0.644 -5.140 3.792 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.120 -6.595 1.776 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.403 -4.405 1.638 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.463 -5.082 3.283 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.365 -3.730 2.917 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.419 -4.818 0.159 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.672 -4.139 1.390 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.975 -5.765 0.733 1.00 9.13 H new ATOM 92 N LYS A 6 -0.977 -6.062 5.550 1.00 6.04 N ATOM 93 CA LYS A 6 -1.883 -6.564 6.587 1.00 6.12 C ATOM 94 C LYS A 6 -3.215 -5.789 6.440 1.00 6.57 C ATOM 95 O LYS A 6 -3.290 -4.583 6.040 1.00 5.76 O ATOM 96 CB LYS A 6 -1.383 -6.438 8.014 1.00 7.45 C ATOM 97 CG LYS A 6 -0.384 -7.526 8.511 1.00 11.12 C ATOM 98 CD LYS A 6 -1.165 -8.812 8.803 1.00 14.54 C ATOM 99 CE LYS A 6 -0.360 -9.842 9.683 1.00 18.84 C ATOM 100 NZ LYS A 6 0.704 -10.480 8.929 1.00 20.55 N ATOM 0 H LYS A 6 -0.438 -5.249 5.849 1.00 6.04 H new ATOM 0 HA LYS A 6 -1.984 -7.637 6.427 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.905 -5.464 8.121 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.248 -6.443 8.678 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.380 -7.711 7.756 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.131 -7.184 9.409 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.094 -8.557 9.313 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.438 -9.285 7.860 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.064 -9.329 10.547 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.040 -10.603 10.066 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.167 -11.199 9.521 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.306 -10.933 8.082 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.403 -9.765 8.643 1.00 20.55 H new ATOM 114 N THR A 7 -4.319 -6.547 6.674 1.00 7.41 N ATOM 115 CA THR A 7 -5.667 -6.115 6.274 1.00 7.48 C ATOM 116 C THR A 7 -6.588 -6.137 7.508 1.00 8.75 C ATOM 117 O THR A 7 -6.255 -6.853 8.514 1.00 8.58 O ATOM 118 CB THR A 7 -6.296 -6.951 5.141 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.542 -8.256 5.517 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.441 -7.059 3.933 1.00 9.17 C ATOM 0 H THR A 7 -4.293 -7.456 7.137 1.00 7.41 H new ATOM 0 HA THR A 7 -5.561 -5.107 5.873 1.00 7.48 H new ATOM 0 HB THR A 7 -7.215 -6.408 4.921 1.00 9.61 H new ATOM 0 HG1 THR A 7 -5.735 -8.794 5.379 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.949 -7.661 3.180 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.249 -6.063 3.533 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.495 -7.532 4.198 1.00 9.17 H new ATOM 128 N LEU A 8 -7.757 -5.428 7.525 1.00 9.84 N ATOM 129 CA LEU A 8 -8.645 -5.211 8.688 1.00 14.15 C ATOM 130 C LEU A 8 -9.284 -6.498 9.190 1.00 17.37 C ATOM 131 O LEU A 8 -9.315 -6.681 10.405 1.00 17.01 O ATOM 132 CB LEU A 8 -9.821 -4.182 8.460 1.00 16.63 C ATOM 133 CG LEU A 8 -9.361 -2.770 8.133 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.389 -1.948 7.369 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.858 -2.093 9.423 1.00 18.59 C ATOM 0 H LEU A 8 -8.114 -4.975 6.684 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.955 -4.795 9.422 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.452 -4.543 7.648 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.441 -4.152 9.356 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.530 -2.835 7.431 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.987 -0.954 7.173 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.618 -2.440 6.423 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.299 -1.861 7.962 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.526 -1.080 9.197 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.666 -2.056 10.153 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.025 -2.664 9.833 1.00 18.59 H new ATOM 147 N THR A 9 -9.713 -7.424 8.305 1.00 18.33 N ATOM 148 CA THR A 9 -10.120 -8.778 8.688 1.00 19.24 C ATOM 149 C THR A 9 -8.988 -9.809 8.791 1.00 19.48 C ATOM 150 O THR A 9 -9.226 -11.034 8.766 1.00 23.14 O ATOM 151 CB THR A 9 -11.143 -9.376 7.741 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.871 -9.217 6.340 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.478 -8.628 7.965 1.00 19.70 C ATOM 0 H THR A 9 -9.784 -7.245 7.303 1.00 18.33 H new ATOM 0 HA THR A 9 -10.534 -8.606 9.682 1.00 19.24 H new ATOM 0 HB THR A 9 -11.144 -10.443 7.964 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.586 -9.637 5.818 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.239 -9.034 7.298 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.797 -8.755 8.999 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.340 -7.567 7.756 1.00 19.70 H new ATOM 161 N GLY A 10 -7.715 -9.368 8.879 1.00 19.43 N ATOM 162 CA GLY A 10 -6.611 -10.188 9.450 1.00 18.74 C ATOM 163 C GLY A 10 -5.782 -11.010 8.481 1.00 17.62 C ATOM 164 O GLY A 10 -4.740 -11.574 8.778 1.00 19.74 O ATOM 0 H GLY A 10 -7.420 -8.445 8.562 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.938 -9.520 9.987 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.041 -10.867 10.186 1.00 18.74 H new ATOM 168 N LYS A 11 -6.243 -11.014 7.232 1.00 13.56 N ATOM 169 CA LYS A 11 -5.585 -11.591 6.107 1.00 11.91 C ATOM 170 C LYS A 11 -4.351 -10.846 5.759 1.00 10.18 C ATOM 171 O LYS A 11 -4.295 -9.646 5.887 1.00 9.10 O ATOM 172 CB LYS A 11 -6.523 -11.670 4.879 1.00 13.43 C ATOM 173 CG LYS A 11 -5.943 -12.662 3.859 1.00 16.69 C ATOM 174 CD LYS A 11 -6.819 -12.913 2.627 1.00 17.92 C ATOM 175 CE LYS A 11 -6.859 -11.765 1.575 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.789 -12.055 0.468 1.00 21.93 N ATOM 0 H LYS A 11 -7.136 -10.586 6.986 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.306 -12.606 6.390 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.519 -11.989 5.188 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.630 -10.685 4.425 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.973 -12.292 3.527 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.767 -13.614 4.360 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.468 -13.819 2.134 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.838 -13.107 2.963 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.157 -10.837 2.064 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.858 -11.607 1.174 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.423 -11.637 -0.411 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.879 -13.084 0.351 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.722 -11.648 0.683 1.00 21.93 H new ATOM 190 N THR A 12 -3.312 -11.512 5.262 1.00 9.63 N ATOM 191 CA THR A 12 -2.093 -10.888 4.776 1.00 9.85 C ATOM 192 C THR A 12 -1.985 -11.018 3.308 1.00 11.66 C ATOM 193 O THR A 12 -2.317 -12.078 2.743 1.00 12.33 O ATOM 194 CB THR A 12 -0.806 -11.412 5.410 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.888 -11.488 6.839 1.00 10.91 O ATOM 196 CG2 THR A 12 0.327 -10.482 5.088 1.00 9.63 C ATOM 0 H THR A 12 -3.298 -12.529 5.186 1.00 9.63 H new ATOM 0 HA THR A 12 -2.186 -9.843 5.072 1.00 9.85 H new ATOM 0 HB THR A 12 -0.647 -12.412 5.006 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.598 -12.375 7.137 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.245 -10.857 5.541 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.453 -10.423 4.007 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.107 -9.490 5.482 1.00 9.63 H new ATOM 204 N ILE A 13 -1.605 -9.987 2.593 1.00 10.42 N ATOM 205 CA ILE A 13 -1.233 -10.131 1.190 1.00 11.84 C ATOM 206 C ILE A 13 0.287 -10.161 0.931 1.00 10.55 C ATOM 207 O ILE A 13 0.977 -9.303 1.458 1.00 11.92 O ATOM 208 CB ILE A 13 -1.835 -9.106 0.240 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.089 -8.321 0.755 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.143 -9.726 -1.103 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.425 -7.075 -0.051 1.00 16.46 C ATOM 0 H ILE A 13 -1.542 -9.034 2.952 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.667 -11.106 0.970 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.050 -8.354 0.157 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.950 -8.989 0.744 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -2.921 -8.033 1.793 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.572 -8.971 -1.762 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.225 -10.113 -1.544 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.855 -10.541 -0.973 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.306 -6.593 0.374 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.583 -6.384 -0.020 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.628 -7.354 -1.085 1.00 16.46 H new ATOM 223 N THR A 14 0.795 -11.074 0.089 1.00 9.39 N ATOM 224 CA THR A 14 2.163 -11.059 -0.418 1.00 9.63 C ATOM 225 C THR A 14 2.127 -10.399 -1.797 1.00 11.20 C ATOM 226 O THR A 14 1.631 -10.939 -2.794 1.00 11.63 O ATOM 227 CB THR A 14 2.730 -12.490 -0.522 1.00 10.38 C ATOM 228 OG1 THR A 14 2.546 -13.133 0.692 1.00 16.30 O ATOM 229 CG2 THR A 14 4.168 -12.539 -0.868 1.00 11.66 C ATOM 0 H THR A 14 0.247 -11.859 -0.263 1.00 9.39 H new ATOM 0 HA THR A 14 2.812 -10.506 0.261 1.00 9.63 H new ATOM 0 HB THR A 14 2.192 -12.982 -1.332 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.901 -14.045 0.637 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.494 -13.578 -0.923 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.327 -12.058 -1.833 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.744 -12.018 -0.103 1.00 11.66 H new ATOM 237 N LEU A 15 2.879 -9.274 -1.839 1.00 8.29 N ATOM 238 CA LEU A 15 3.161 -8.642 -3.066 1.00 9.03 C ATOM 239 C LEU A 15 4.638 -8.742 -3.489 1.00 8.59 C ATOM 240 O LEU A 15 5.535 -8.770 -2.679 1.00 7.79 O ATOM 241 CB LEU A 15 2.864 -7.081 -2.975 1.00 11.08 C ATOM 242 CG LEU A 15 1.591 -6.686 -2.234 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.427 -5.184 -2.142 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.320 -7.277 -2.842 1.00 15.27 C ATOM 0 H LEU A 15 3.281 -8.818 -1.020 1.00 8.29 H new ATOM 0 HA LEU A 15 2.528 -9.158 -3.788 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.710 -6.598 -2.486 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.810 -6.682 -3.988 1.00 11.08 H new ATOM 0 HG LEU A 15 1.719 -7.106 -1.236 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.507 -4.951 -1.606 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.276 -4.757 -1.608 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.380 -4.761 -3.145 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.545 -6.953 -2.263 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.216 -6.935 -3.872 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.381 -8.365 -2.826 1.00 15.27 H new ATOM 256 N GLU A 16 4.975 -8.725 -4.778 1.00 11.04 N ATOM 257 CA GLU A 16 6.326 -8.562 -5.322 1.00 11.50 C ATOM 258 C GLU A 16 6.408 -7.204 -5.909 1.00 10.13 C ATOM 259 O GLU A 16 5.529 -6.772 -6.699 1.00 9.83 O ATOM 260 CB GLU A 16 6.689 -9.632 -6.379 1.00 17.22 C ATOM 261 CG GLU A 16 8.178 -9.655 -6.745 1.00 23.33 C ATOM 262 CD GLU A 16 9.081 -10.295 -5.709 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.627 -11.285 -5.087 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.184 -9.828 -5.438 1.00 28.90 O ATOM 0 H GLU A 16 4.275 -8.830 -5.513 1.00 11.04 H new ATOM 0 HA GLU A 16 7.047 -8.692 -4.515 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.401 -10.614 -6.003 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.105 -9.452 -7.281 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.297 -10.188 -7.688 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.512 -8.631 -6.913 1.00 23.33 H new ATOM 271 N VAL A 17 7.472 -6.477 -5.669 1.00 8.99 N ATOM 272 CA VAL A 17 7.512 -5.050 -5.807 1.00 8.85 C ATOM 273 C VAL A 17 8.952 -4.717 -5.982 1.00 8.04 C ATOM 274 O VAL A 17 9.825 -5.537 -5.727 1.00 8.99 O ATOM 275 CB VAL A 17 6.991 -4.233 -4.570 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.457 -4.091 -4.555 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.537 -4.831 -3.265 1.00 10.54 C ATOM 0 H VAL A 17 8.358 -6.879 -5.363 1.00 8.99 H new ATOM 0 HA VAL A 17 6.856 -4.779 -6.634 1.00 8.85 H new ATOM 0 HB VAL A 17 7.375 -3.217 -4.660 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.153 -3.518 -3.679 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.131 -3.574 -5.458 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.000 -5.080 -4.518 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.167 -4.254 -2.418 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.206 -5.865 -3.172 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.626 -4.799 -3.278 1.00 10.54 H new ATOM 287 N GLU A 18 9.343 -3.524 -6.515 1.00 7.29 N ATOM 288 CA GLU A 18 10.689 -2.969 -6.617 1.00 7.08 C ATOM 289 C GLU A 18 10.801 -1.701 -5.738 1.00 6.45 C ATOM 290 O GLU A 18 9.783 -1.101 -5.375 1.00 5.28 O ATOM 291 CB GLU A 18 11.009 -2.662 -8.129 1.00 10.28 C ATOM 292 CG GLU A 18 11.101 -3.914 -9.023 1.00 12.65 C ATOM 293 CD GLU A 18 12.352 -4.684 -8.737 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.372 -4.316 -9.325 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.370 -5.708 -7.967 1.00 18.17 O ATOM 0 H GLU A 18 8.653 -2.887 -6.912 1.00 7.29 H new ATOM 0 HA GLU A 18 11.422 -3.688 -6.252 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.237 -2.002 -8.525 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.952 -2.119 -8.186 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.232 -4.550 -8.856 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.083 -3.619 -10.072 1.00 12.65 H new ATOM 302 N PRO A 19 12.001 -1.261 -5.349 1.00 7.24 N ATOM 303 CA PRO A 19 12.139 -0.006 -4.564 1.00 7.07 C ATOM 304 C PRO A 19 11.640 1.196 -5.336 1.00 6.65 C ATOM 305 O PRO A 19 11.239 2.213 -4.757 1.00 6.37 O ATOM 306 CB PRO A 19 13.628 0.052 -4.395 1.00 7.61 C ATOM 307 CG PRO A 19 14.131 -1.394 -4.496 1.00 8.16 C ATOM 308 CD PRO A 19 13.241 -1.920 -5.648 1.00 7.49 C ATOM 0 HA PRO A 19 11.567 0.005 -3.636 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.082 0.676 -5.165 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.893 0.489 -3.432 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.193 -1.448 -4.734 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.983 -1.950 -3.570 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.629 -1.646 -6.629 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.146 -3.006 -5.635 1.00 7.49 H new ATOM 316 N SER A 20 11.805 1.104 -6.672 1.00 6.80 N ATOM 317 CA SER A 20 11.614 2.153 -7.659 1.00 6.28 C ATOM 318 C SER A 20 10.105 2.241 -8.036 1.00 8.45 C ATOM 319 O SER A 20 9.759 3.137 -8.887 1.00 7.26 O ATOM 320 CB SER A 20 12.302 1.740 -9.043 1.00 8.57 C ATOM 321 OG SER A 20 12.114 0.383 -9.333 1.00 11.13 O ATOM 0 H SER A 20 12.096 0.228 -7.106 1.00 6.80 H new ATOM 0 HA SER A 20 12.019 3.071 -7.234 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.888 2.345 -9.850 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.369 1.957 -8.998 1.00 8.57 H new ATOM 0 HG SER A 20 12.546 0.168 -10.186 1.00 11.13 H new ATOM 327 N ASP A 21 9.216 1.399 -7.484 1.00 7.50 N ATOM 328 CA ASP A 21 7.782 1.424 -7.674 1.00 7.70 C ATOM 329 C ASP A 21 7.138 2.568 -6.936 1.00 7.08 C ATOM 330 O ASP A 21 7.625 2.987 -5.919 1.00 8.11 O ATOM 331 CB ASP A 21 7.205 0.126 -7.060 1.00 11.00 C ATOM 332 CG ASP A 21 7.357 -0.979 -8.068 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.418 -0.653 -9.316 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.242 -2.192 -7.700 1.00 14.36 O ATOM 0 H ASP A 21 9.509 0.646 -6.861 1.00 7.50 H new ATOM 0 HA ASP A 21 7.582 1.525 -8.741 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.731 -0.125 -6.139 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.155 0.262 -6.801 1.00 11.00 H new ATOM 339 N THR A 22 6.077 3.159 -7.520 1.00 5.37 N ATOM 340 CA THR A 22 5.295 4.290 -6.927 1.00 6.01 C ATOM 341 C THR A 22 4.227 3.783 -5.985 1.00 8.01 C ATOM 342 O THR A 22 3.791 2.677 -6.217 1.00 8.11 O ATOM 343 CB THR A 22 4.747 5.342 -7.858 1.00 8.92 C ATOM 344 OG1 THR A 22 3.673 4.771 -8.701 1.00 10.22 O ATOM 345 CG2 THR A 22 5.849 5.885 -8.856 1.00 9.65 C ATOM 0 H THR A 22 5.724 2.868 -8.432 1.00 5.37 H new ATOM 0 HA THR A 22 6.061 4.840 -6.381 1.00 6.01 H new ATOM 0 HB THR A 22 4.383 6.149 -7.223 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.324 5.464 -9.300 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.409 6.640 -9.507 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.668 6.327 -8.288 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.230 5.062 -9.461 1.00 9.65 H new ATOM 353 N ILE A 23 3.773 4.533 -4.925 1.00 8.32 N ATOM 354 CA ILE A 23 2.626 4.211 -4.053 1.00 9.92 C ATOM 355 C ILE A 23 1.352 3.997 -4.787 1.00 10.01 C ATOM 356 O ILE A 23 0.545 3.081 -4.527 1.00 8.71 O ATOM 357 CB ILE A 23 2.470 5.205 -2.942 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.661 5.142 -1.982 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.084 5.071 -2.196 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.741 3.832 -1.230 1.00 12.30 C ATOM 0 H ILE A 23 4.225 5.408 -4.659 1.00 8.32 H new ATOM 0 HA ILE A 23 2.867 3.247 -3.604 1.00 9.92 H new ATOM 0 HB ILE A 23 2.464 6.198 -3.392 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.583 5.289 -2.544 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.589 5.962 -1.267 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.025 5.815 -1.401 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.272 5.232 -2.905 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.997 4.073 -1.766 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.605 3.846 -0.565 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.833 3.694 -0.643 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.843 3.011 -1.940 1.00 12.30 H new ATOM 372 N GLU A 24 1.213 4.765 -5.885 1.00 9.54 N ATOM 373 CA GLU A 24 0.148 4.615 -6.841 1.00 11.81 C ATOM 374 C GLU A 24 0.103 3.241 -7.555 1.00 11.14 C ATOM 375 O GLU A 24 -0.938 2.609 -7.759 1.00 10.62 O ATOM 376 CB GLU A 24 0.145 5.681 -7.977 1.00 19.24 C ATOM 377 CG GLU A 24 -0.877 5.531 -9.030 1.00 27.76 C ATOM 378 CD GLU A 24 -0.763 6.637 -10.063 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.478 7.692 -9.831 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.073 6.479 -11.082 1.00 36.51 O ATOM 0 H GLU A 24 1.862 5.517 -6.118 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.722 4.736 -6.196 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.020 6.663 -7.521 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.126 5.673 -8.452 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.763 4.562 -9.516 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.871 5.548 -8.582 1.00 27.76 H new ATOM 387 N ASN A 25 1.326 2.768 -7.979 1.00 9.43 N ATOM 388 CA ASN A 25 1.550 1.436 -8.565 1.00 10.96 C ATOM 389 C ASN A 25 1.224 0.346 -7.587 1.00 9.68 C ATOM 390 O ASN A 25 0.599 -0.604 -8.057 1.00 9.33 O ATOM 391 CB ASN A 25 3.024 1.291 -9.015 1.00 16.78 C ATOM 392 CG ASN A 25 3.199 0.120 -9.980 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.552 -0.976 -9.553 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.850 0.308 -11.314 1.00 24.70 N ATOM 0 H ASN A 25 2.179 3.323 -7.914 1.00 9.43 H new ATOM 0 HA ASN A 25 0.889 1.340 -9.426 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.352 2.213 -9.496 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.660 1.143 -8.142 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.884 -0.476 -11.965 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.561 1.230 -11.640 1.00 24.70 H new ATOM 401 N VAL A 26 1.543 0.448 -6.283 1.00 6.52 N ATOM 402 CA VAL A 26 1.141 -0.528 -5.281 1.00 5.53 C ATOM 403 C VAL A 26 -0.383 -0.628 -5.142 1.00 4.42 C ATOM 404 O VAL A 26 -0.886 -1.727 -4.985 1.00 3.40 O ATOM 405 CB VAL A 26 1.687 -0.141 -3.920 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.379 -1.194 -2.826 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.233 0.012 -3.957 1.00 8.12 C ATOM 0 H VAL A 26 2.091 1.220 -5.903 1.00 6.52 H new ATOM 0 HA VAL A 26 1.539 -1.486 -5.615 1.00 5.53 H new ATOM 0 HB VAL A 26 1.196 0.801 -3.678 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.794 -0.862 -1.874 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.300 -1.313 -2.729 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.826 -2.149 -3.104 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.595 0.290 -2.967 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.685 -0.933 -4.257 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.505 0.787 -4.673 1.00 8.12 H new ATOM 417 N LYS A 27 -1.112 0.470 -5.272 1.00 2.64 N ATOM 418 CA LYS A 27 -2.569 0.511 -5.211 1.00 4.14 C ATOM 419 C LYS A 27 -3.167 -0.254 -6.414 1.00 5.58 C ATOM 420 O LYS A 27 -4.203 -0.932 -6.320 1.00 4.11 O ATOM 421 CB LYS A 27 -3.135 1.866 -5.050 1.00 3.97 C ATOM 422 CG LYS A 27 -2.635 2.501 -3.780 1.00 7.45 C ATOM 423 CD LYS A 27 -3.364 3.748 -3.412 1.00 9.02 C ATOM 424 CE LYS A 27 -2.873 4.442 -2.087 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.331 5.846 -2.018 1.00 15.47 N ATOM 0 H LYS A 27 -0.694 1.387 -5.428 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.864 0.002 -4.293 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.861 2.484 -5.905 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.223 1.812 -5.032 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.724 1.783 -2.965 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.575 2.728 -3.890 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.272 4.460 -4.232 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.424 3.514 -3.310 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.248 3.891 -1.224 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.785 4.409 -2.038 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.857 6.327 -1.227 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.098 6.331 -2.908 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.360 5.869 -1.871 1.00 15.47 H new ATOM 439 N ALA A 28 -2.471 -0.222 -7.592 1.00 6.61 N ATOM 440 CA ALA A 28 -2.941 -1.024 -8.689 1.00 7.74 C ATOM 441 C ALA A 28 -2.642 -2.498 -8.541 1.00 9.17 C ATOM 442 O ALA A 28 -3.518 -3.342 -8.862 1.00 11.45 O ATOM 443 CB ALA A 28 -2.256 -0.454 -9.975 1.00 7.68 C ATOM 0 H ALA A 28 -1.631 0.329 -7.770 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.028 -0.964 -8.733 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.578 -1.028 -10.844 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.539 0.591 -10.105 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.173 -0.527 -9.873 1.00 7.68 H new ATOM 449 N LYS A 29 -1.540 -2.843 -7.924 1.00 8.96 N ATOM 450 CA LYS A 29 -1.220 -4.200 -7.510 1.00 7.90 C ATOM 451 C LYS A 29 -2.232 -4.779 -6.483 1.00 6.92 C ATOM 452 O LYS A 29 -2.703 -5.916 -6.545 1.00 6.87 O ATOM 453 CB LYS A 29 0.174 -4.210 -6.830 1.00 10.28 C ATOM 454 CG LYS A 29 0.802 -5.613 -6.689 1.00 14.94 C ATOM 455 CD LYS A 29 2.326 -5.704 -6.948 1.00 19.69 C ATOM 456 CE LYS A 29 2.727 -5.717 -8.456 1.00 22.63 C ATOM 457 NZ LYS A 29 4.155 -5.340 -8.586 1.00 24.98 N ATOM 0 H LYS A 29 -0.812 -2.170 -7.685 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.250 -4.813 -8.411 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.851 -3.578 -7.405 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.085 -3.763 -5.840 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.602 -5.979 -5.682 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.295 -6.287 -7.380 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.815 -4.860 -6.462 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.709 -6.609 -6.476 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.560 -6.707 -8.880 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.103 -5.021 -9.016 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.504 -5.619 -9.525 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.254 -4.311 -8.472 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.710 -5.825 -7.852 1.00 24.98 H new ATOM 471 N ILE A 30 -2.658 -3.949 -5.471 1.00 4.57 N ATOM 472 CA ILE A 30 -3.654 -4.317 -4.426 1.00 5.58 C ATOM 473 C ILE A 30 -5.009 -4.420 -5.105 1.00 7.26 C ATOM 474 O ILE A 30 -5.801 -5.314 -4.707 1.00 9.46 O ATOM 475 CB ILE A 30 -3.565 -3.376 -3.246 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.271 -3.455 -2.500 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.763 -3.740 -2.251 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.998 -2.320 -1.440 1.00 2.00 C ATOM 0 H ILE A 30 -2.309 -2.996 -5.366 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.454 -5.291 -3.979 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.629 -2.358 -3.630 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.231 -4.416 -1.988 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.458 -3.446 -3.226 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.730 -3.079 -1.385 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.715 -3.615 -2.767 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.661 -4.774 -1.922 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.030 -2.488 -0.968 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.995 -1.350 -1.938 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.780 -2.336 -0.681 1.00 2.00 H new ATOM 490 N GLN A 31 -5.274 -3.670 -6.160 1.00 7.06 N ATOM 491 CA GLN A 31 -6.572 -3.803 -6.925 1.00 8.67 C ATOM 492 C GLN A 31 -6.598 -5.091 -7.687 1.00 10.90 C ATOM 493 O GLN A 31 -7.562 -5.853 -7.811 1.00 9.63 O ATOM 494 CB GLN A 31 -6.744 -2.626 -7.950 1.00 9.12 C ATOM 495 CG GLN A 31 -8.109 -2.623 -8.677 1.00 10.76 C ATOM 496 CD GLN A 31 -8.478 -1.450 -9.596 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.698 -0.794 -10.262 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.840 -1.247 -9.674 1.00 14.76 N ATOM 0 H GLN A 31 -4.639 -2.962 -6.529 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.383 -3.777 -6.197 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.621 -1.679 -7.425 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.948 -2.684 -8.692 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.162 -3.534 -9.274 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.884 -2.696 -7.914 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.473 -1.810 -9.106 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.214 -0.534 -10.300 1.00 14.76 H new ATOM 507 N ASP A 32 -5.478 -5.478 -8.310 1.00 10.93 N ATOM 508 CA ASP A 32 -5.312 -6.700 -9.044 1.00 14.01 C ATOM 509 C ASP A 32 -5.523 -7.921 -8.178 1.00 14.04 C ATOM 510 O ASP A 32 -6.202 -8.878 -8.565 1.00 13.39 O ATOM 511 CB ASP A 32 -3.840 -6.753 -9.640 1.00 18.01 C ATOM 512 CG ASP A 32 -3.699 -7.883 -10.647 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.444 -8.035 -11.607 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.773 -8.652 -10.360 1.00 26.29 O ATOM 0 H ASP A 32 -4.633 -4.907 -8.305 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.061 -6.712 -9.836 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.604 -5.803 -10.119 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.122 -6.890 -8.832 1.00 18.01 H new ATOM 519 N LYS A 33 -4.952 -7.969 -6.950 1.00 14.22 N ATOM 520 CA LYS A 33 -5.202 -8.987 -5.972 1.00 14.00 C ATOM 521 C LYS A 33 -6.625 -9.049 -5.323 1.00 12.37 C ATOM 522 O LYS A 33 -7.206 -10.102 -5.117 1.00 12.17 O ATOM 523 CB LYS A 33 -4.252 -8.660 -4.799 1.00 18.62 C ATOM 524 CG LYS A 33 -2.742 -9.032 -5.117 1.00 24.00 C ATOM 525 CD LYS A 33 -2.591 -10.603 -5.137 1.00 27.61 C ATOM 526 CE LYS A 33 -1.094 -11.001 -5.070 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.867 -12.471 -5.008 1.00 30.06 N ATOM 0 H LYS A 33 -4.287 -7.265 -6.629 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.074 -9.932 -6.499 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.320 -7.597 -4.567 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.577 -9.202 -3.911 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.446 -8.613 -6.079 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.082 -8.600 -4.365 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.128 -11.037 -4.294 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.041 -11.007 -6.044 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.581 -10.600 -5.944 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.642 -10.535 -4.194 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.154 -12.663 -4.965 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.328 -12.858 -4.160 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.269 -12.920 -5.856 1.00 30.06 H new ATOM 541 N GLU A 34 -7.188 -7.868 -5.006 1.00 10.11 N ATOM 542 CA GLU A 34 -8.323 -7.837 -4.104 1.00 10.07 C ATOM 543 C GLU A 34 -9.587 -7.255 -4.731 1.00 9.32 C ATOM 544 O GLU A 34 -10.713 -7.529 -4.309 1.00 11.61 O ATOM 545 CB GLU A 34 -8.104 -7.202 -2.713 1.00 14.77 C ATOM 546 CG GLU A 34 -7.102 -7.998 -1.793 1.00 18.75 C ATOM 547 CD GLU A 34 -7.741 -9.212 -1.102 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.394 -8.989 -0.039 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.432 -10.350 -1.562 1.00 25.19 O ATOM 0 H GLU A 34 -6.880 -6.960 -5.354 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.456 -8.903 -3.921 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.731 -6.186 -2.844 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.065 -7.126 -2.205 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.257 -8.334 -2.394 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.704 -7.325 -1.034 1.00 18.75 H new ATOM 556 N GLY A 35 -9.434 -6.455 -5.813 1.00 7.22 N ATOM 557 CA GLY A 35 -10.535 -5.799 -6.552 1.00 6.29 C ATOM 558 C GLY A 35 -10.897 -4.547 -5.884 1.00 6.93 C ATOM 559 O GLY A 35 -11.958 -3.983 -6.186 1.00 7.41 O ATOM 0 H GLY A 35 -8.516 -6.244 -6.205 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.229 -5.600 -7.579 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.400 -6.461 -6.600 1.00 6.29 H new ATOM 563 N ILE A 36 -10.128 -4.034 -4.932 1.00 5.86 N ATOM 564 CA ILE A 36 -10.480 -2.763 -4.291 1.00 6.07 C ATOM 565 C ILE A 36 -9.963 -1.565 -5.151 1.00 6.36 C ATOM 566 O ILE A 36 -8.773 -1.494 -5.513 1.00 6.18 O ATOM 567 CB ILE A 36 -9.812 -2.667 -2.910 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.059 -3.956 -2.035 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.211 -1.386 -2.197 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.103 -4.179 -0.873 1.00 9.49 C ATOM 0 H ILE A 36 -9.270 -4.465 -4.588 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.565 -2.722 -4.195 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.735 -2.621 -3.068 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.073 -3.910 -1.639 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.011 -4.827 -2.689 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.724 -1.345 -1.223 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.903 -0.527 -2.793 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.293 -1.366 -2.063 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.375 -5.095 -0.349 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.085 -4.266 -1.251 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.164 -3.336 -0.185 1.00 9.49 H new ATOM 582 N PRO A 37 -10.814 -0.603 -5.612 1.00 8.65 N ATOM 583 CA PRO A 37 -10.488 0.658 -6.316 1.00 9.18 C ATOM 584 C PRO A 37 -9.354 1.469 -5.656 1.00 9.85 C ATOM 585 O PRO A 37 -9.470 1.739 -4.473 1.00 8.51 O ATOM 586 CB PRO A 37 -11.809 1.412 -6.326 1.00 11.42 C ATOM 587 CG PRO A 37 -12.880 0.259 -6.436 1.00 9.27 C ATOM 588 CD PRO A 37 -12.253 -0.703 -5.356 1.00 8.33 C ATOM 0 HA PRO A 37 -10.094 0.469 -7.315 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.943 2.001 -5.419 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.872 2.102 -7.167 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.889 0.586 -6.184 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.929 -0.187 -7.430 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.504 -0.389 -4.343 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.612 -1.726 -5.471 1.00 8.33 H new ATOM 596 N PRO A 38 -8.254 1.798 -6.326 1.00 8.71 N ATOM 597 CA PRO A 38 -7.069 2.436 -5.813 1.00 9.08 C ATOM 598 C PRO A 38 -7.366 3.815 -5.110 1.00 9.28 C ATOM 599 O PRO A 38 -6.557 4.215 -4.320 1.00 6.50 O ATOM 600 CB PRO A 38 -6.185 2.491 -7.083 1.00 10.31 C ATOM 601 CG PRO A 38 -7.124 2.793 -8.191 1.00 10.81 C ATOM 602 CD PRO A 38 -8.278 1.842 -7.825 1.00 12.00 C ATOM 0 HA PRO A 38 -6.576 1.912 -4.994 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.417 3.259 -6.996 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.671 1.544 -7.248 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.433 3.838 -8.203 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.698 2.575 -9.170 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.233 2.212 -8.198 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.130 0.852 -8.255 1.00 12.00 H new ATOM 610 N ASP A 39 -8.448 4.578 -5.396 1.00 11.20 N ATOM 611 CA ASP A 39 -8.809 5.784 -4.633 1.00 14.96 C ATOM 612 C ASP A 39 -9.469 5.461 -3.281 1.00 13.99 C ATOM 613 O ASP A 39 -9.614 6.350 -2.495 1.00 13.75 O ATOM 614 CB ASP A 39 -9.912 6.542 -5.367 1.00 24.16 C ATOM 615 CG ASP A 39 -9.309 7.090 -6.616 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.332 7.917 -6.519 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.819 6.788 -7.717 1.00 35.55 O ATOM 0 H ASP A 39 -9.090 4.371 -6.161 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.875 6.333 -4.509 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.746 5.880 -5.600 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.307 7.345 -4.745 1.00 24.16 H new ATOM 622 N GLN A 40 -9.954 4.177 -3.137 1.00 11.60 N ATOM 623 CA GLN A 40 -10.573 3.740 -1.891 1.00 10.76 C ATOM 624 C GLN A 40 -9.551 3.068 -1.012 1.00 8.01 C ATOM 625 O GLN A 40 -9.866 2.460 -0.013 1.00 8.96 O ATOM 626 CB GLN A 40 -11.808 2.837 -2.131 1.00 11.14 C ATOM 627 CG GLN A 40 -13.055 3.573 -2.838 1.00 14.85 C ATOM 628 CD GLN A 40 -14.299 2.694 -3.004 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.895 2.112 -2.089 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.811 2.582 -4.271 1.00 18.16 N ATOM 0 H GLN A 40 -9.916 3.465 -3.866 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.944 4.625 -1.374 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.507 1.990 -2.747 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.137 2.434 -1.173 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.322 4.452 -2.252 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.742 3.928 -3.820 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.348 3.048 -5.051 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.655 2.033 -4.433 1.00 18.16 H new ATOM 639 N GLN A 41 -8.240 3.181 -1.371 1.00 6.52 N ATOM 640 CA GLN A 41 -7.257 2.430 -0.613 1.00 3.87 C ATOM 641 C GLN A 41 -6.392 3.444 0.109 1.00 4.79 C ATOM 642 O GLN A 41 -5.793 4.351 -0.507 1.00 6.34 O ATOM 643 CB GLN A 41 -6.302 1.592 -1.422 1.00 4.20 C ATOM 644 CG GLN A 41 -7.029 0.516 -2.302 1.00 3.20 C ATOM 645 CD GLN A 41 -5.922 -0.221 -3.006 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.744 -0.179 -2.591 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.225 -0.897 -4.160 1.00 7.13 N ATOM 0 H GLN A 41 -7.878 3.752 -2.134 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.827 1.748 0.018 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.712 2.243 -2.067 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.605 1.093 -0.749 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.625 -0.159 -1.688 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.709 0.982 -3.015 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.188 -0.928 -4.495 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.487 -1.368 -4.684 1.00 7.13 H new ATOM 656 N ARG A 42 -6.315 3.317 1.489 1.00 5.73 N ATOM 657 CA ARG A 42 -5.389 4.099 2.286 1.00 6.97 C ATOM 658 C ARG A 42 -4.309 3.283 2.873 1.00 7.15 C ATOM 659 O ARG A 42 -4.568 2.264 3.537 1.00 7.33 O ATOM 660 CB ARG A 42 -6.174 4.909 3.409 1.00 13.23 C ATOM 661 CG ARG A 42 -5.210 5.756 4.295 1.00 21.27 C ATOM 662 CD ARG A 42 -5.899 6.695 5.260 1.00 26.14 C ATOM 663 NE ARG A 42 -6.504 7.746 4.442 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.087 8.789 5.013 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.492 8.856 6.287 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.389 9.790 4.223 1.00 36.39 N ATOM 0 H ARG A 42 -6.894 2.676 2.031 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.904 4.807 1.614 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.906 5.566 2.939 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.728 4.213 4.038 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.571 5.079 4.862 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.559 6.339 3.644 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.656 6.169 5.841 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.187 7.115 5.970 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.477 7.675 3.425 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.359 8.057 6.907 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.933 9.706 6.638 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.173 9.737 3.227 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.840 10.622 4.604 1.00 36.39 H new ATOM 680 N LEU A 43 -3.014 3.593 2.689 1.00 4.65 N ATOM 681 CA LEU A 43 -2.014 2.676 3.002 1.00 3.51 C ATOM 682 C LEU A 43 -1.217 3.288 4.092 1.00 5.56 C ATOM 683 O LEU A 43 -0.549 4.304 3.892 1.00 4.19 O ATOM 684 CB LEU A 43 -1.079 2.420 1.771 1.00 3.74 C ATOM 685 CG LEU A 43 -1.752 1.496 0.715 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.943 1.286 -0.539 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.077 0.129 1.264 1.00 6.41 C ATOM 0 H LEU A 43 -2.680 4.484 2.322 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.452 1.721 3.292 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.819 3.372 1.308 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.148 1.966 2.110 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.661 2.041 0.461 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.488 0.630 -1.218 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.768 2.246 -1.024 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.013 0.830 -0.283 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.545 -0.474 0.486 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.160 -0.357 1.597 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.762 0.229 2.106 1.00 6.41 H new ATOM 699 N ILE A 44 -1.244 2.648 5.312 1.00 4.58 N ATOM 700 CA ILE A 44 -0.502 3.229 6.428 1.00 5.55 C ATOM 701 C ILE A 44 0.664 2.387 6.753 1.00 5.46 C ATOM 702 O ILE A 44 0.585 1.179 6.644 1.00 6.04 O ATOM 703 CB ILE A 44 -1.492 3.336 7.665 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.774 4.123 7.365 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.756 3.931 8.896 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.534 5.528 6.812 1.00 13.90 C ATOM 0 H ILE A 44 -1.746 1.784 5.515 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.128 4.220 6.169 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.813 2.319 7.888 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.373 3.560 6.649 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.361 4.201 8.280 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.447 3.998 9.736 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.081 3.287 9.166 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.384 4.926 8.652 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.492 6.015 6.628 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.964 6.111 7.535 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.975 5.461 5.879 1.00 13.90 H new ATOM 718 N PHE A 45 1.817 2.963 7.163 1.00 6.75 N ATOM 719 CA PHE A 45 3.037 2.319 7.355 1.00 4.70 C ATOM 720 C PHE A 45 3.478 2.875 8.718 1.00 6.34 C ATOM 721 O PHE A 45 4.053 3.962 8.792 1.00 5.45 O ATOM 722 CB PHE A 45 3.985 2.576 6.174 1.00 5.51 C ATOM 723 CG PHE A 45 5.306 1.976 6.230 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.516 0.601 6.068 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.403 2.834 6.300 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.827 0.136 6.377 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.691 2.336 6.544 1.00 6.64 C ATOM 728 CZ PHE A 45 7.923 0.955 6.547 1.00 6.84 C ATOM 0 H PHE A 45 1.871 3.960 7.369 1.00 6.75 H new ATOM 0 HA PHE A 45 3.006 1.230 7.377 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.494 2.224 5.267 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.110 3.654 6.072 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.735 -0.064 5.731 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.259 3.896 6.165 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.972 -0.929 6.485 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.506 3.019 6.730 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.916 0.550 6.677 1.00 6.84 H new ATOM 738 N ALA A 46 3.249 2.007 9.781 1.00 6.53 N ATOM 739 CA ALA A 46 3.756 2.267 11.108 1.00 7.15 C ATOM 740 C ALA A 46 3.347 3.679 11.605 1.00 9.00 C ATOM 741 O ALA A 46 4.211 4.518 11.926 1.00 11.15 O ATOM 742 CB ALA A 46 5.249 1.998 11.187 1.00 8.99 C ATOM 0 H ALA A 46 2.716 1.141 9.700 1.00 6.53 H new ATOM 0 HA ALA A 46 3.289 1.567 11.801 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.603 2.202 12.198 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.444 0.955 10.938 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.773 2.643 10.482 1.00 8.99 H new ATOM 748 N GLY A 47 2.090 3.993 11.554 1.00 9.35 N ATOM 749 CA GLY A 47 1.607 5.369 11.687 1.00 11.68 C ATOM 750 C GLY A 47 1.709 6.345 10.584 1.00 11.14 C ATOM 751 O GLY A 47 1.091 7.450 10.723 1.00 13.93 O ATOM 0 H GLY A 47 1.347 3.308 11.418 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.552 5.307 11.955 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.128 5.804 12.540 1.00 11.68 H new ATOM 755 N LYS A 48 2.453 6.110 9.520 1.00 10.47 N ATOM 756 CA LYS A 48 2.608 7.034 8.372 1.00 8.82 C ATOM 757 C LYS A 48 1.691 6.759 7.300 1.00 7.68 C ATOM 758 O LYS A 48 1.671 5.674 6.757 1.00 6.47 O ATOM 759 CB LYS A 48 4.087 6.939 7.821 1.00 9.74 C ATOM 760 CG LYS A 48 4.515 7.946 6.767 1.00 14.14 C ATOM 761 CD LYS A 48 4.336 9.453 7.076 1.00 16.32 C ATOM 762 CE LYS A 48 5.156 9.917 8.326 1.00 20.04 C ATOM 763 NZ LYS A 48 6.532 9.482 8.048 1.00 23.92 N ATOM 0 H LYS A 48 2.990 5.249 9.411 1.00 10.47 H new ATOM 0 HA LYS A 48 2.387 8.037 8.738 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.767 7.031 8.668 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.227 5.940 7.407 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.569 7.774 6.551 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.963 7.726 5.853 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.644 10.036 6.208 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.279 9.662 7.242 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.101 10.998 8.458 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.774 9.464 9.241 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.196 10.049 8.613 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.636 8.478 8.297 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.739 9.611 7.037 1.00 23.92 H new ATOM 777 N GLN A 49 0.936 7.816 6.805 1.00 8.89 N ATOM 778 CA GLN A 49 0.286 7.837 5.553 1.00 7.18 C ATOM 779 C GLN A 49 1.135 7.703 4.289 1.00 8.23 C ATOM 780 O GLN A 49 2.147 8.384 4.163 1.00 9.70 O ATOM 781 CB GLN A 49 -0.758 9.028 5.438 1.00 11.67 C ATOM 782 CG GLN A 49 -1.681 8.869 4.167 1.00 15.82 C ATOM 783 CD GLN A 49 -3.057 9.549 4.275 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.762 9.424 5.256 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.405 10.478 3.307 1.00 20.67 N ATOM 0 H GLN A 49 0.798 8.677 7.334 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.242 6.884 5.571 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.376 9.060 6.336 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.224 9.977 5.385 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.157 9.277 3.303 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.831 7.806 3.976 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.822 10.594 2.478 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.244 11.046 3.424 1.00 20.67 H new ATOM 794 N LEU A 50 0.780 6.919 3.185 1.00 6.51 N ATOM 795 CA LEU A 50 1.576 6.780 2.013 1.00 7.41 C ATOM 796 C LEU A 50 0.869 7.398 0.800 1.00 8.27 C ATOM 797 O LEU A 50 -0.268 6.984 0.526 1.00 8.34 O ATOM 798 CB LEU A 50 1.891 5.304 1.740 1.00 7.13 C ATOM 799 CG LEU A 50 2.685 4.562 2.866 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.952 3.113 2.361 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.877 5.339 3.262 1.00 9.11 C ATOM 0 H LEU A 50 -0.088 6.385 3.146 1.00 6.51 H new ATOM 0 HA LEU A 50 2.513 7.311 2.180 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.952 4.776 1.574 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.462 5.238 0.814 1.00 7.13 H new ATOM 0 HG LEU A 50 2.121 4.478 3.795 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.506 2.560 3.119 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.002 2.614 2.169 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.535 3.150 1.441 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.415 4.806 4.046 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.529 5.470 2.399 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.568 6.316 3.634 1.00 9.11 H new ATOM 813 N GLU A 51 1.513 8.371 0.145 1.00 9.43 N ATOM 814 CA GLU A 51 0.925 9.248 -0.788 1.00 11.90 C ATOM 815 C GLU A 51 1.364 8.811 -2.160 1.00 11.49 C ATOM 816 O GLU A 51 2.531 8.638 -2.450 1.00 9.88 O ATOM 817 CB GLU A 51 1.164 10.775 -0.568 1.00 16.56 C ATOM 818 CG GLU A 51 0.692 11.191 0.868 1.00 26.06 C ATOM 819 CD GLU A 51 -0.859 11.227 0.924 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.642 11.097 -0.077 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.328 11.486 2.054 1.00 32.13 O ATOM 0 H GLU A 51 2.508 8.550 0.281 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.153 9.166 -0.652 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.221 11.008 -0.694 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.620 11.348 -1.319 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.075 10.485 1.605 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.097 12.170 1.124 1.00 26.06 H new ATOM 828 N ASP A 52 0.361 8.671 -3.069 1.00 12.71 N ATOM 829 CA ASP A 52 0.449 8.095 -4.394 1.00 16.56 C ATOM 830 C ASP A 52 1.652 8.377 -5.284 1.00 15.83 C ATOM 831 O ASP A 52 2.344 7.477 -5.812 1.00 17.21 O ATOM 832 CB ASP A 52 -0.791 8.581 -5.246 1.00 21.05 C ATOM 833 CG ASP A 52 -1.985 8.351 -4.496 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.324 7.190 -4.213 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.676 9.346 -4.065 1.00 25.82 O ATOM 0 H ASP A 52 -0.586 8.986 -2.858 1.00 12.71 H new ATOM 0 HA ASP A 52 0.515 7.035 -4.147 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.693 9.640 -5.484 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.831 8.044 -6.194 1.00 21.05 H new ATOM 840 N GLY A 53 2.041 9.619 -5.526 1.00 15.00 N ATOM 841 CA GLY A 53 3.037 10.102 -6.461 1.00 11.77 C ATOM 842 C GLY A 53 4.361 10.177 -5.883 1.00 11.10 C ATOM 843 O GLY A 53 5.154 10.984 -6.301 1.00 11.25 O ATOM 0 H GLY A 53 1.619 10.394 -5.015 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.062 9.444 -7.330 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.745 11.090 -6.817 1.00 11.77 H new ATOM 847 N ARG A 54 4.681 9.259 -4.944 1.00 8.53 N ATOM 848 CA ARG A 54 6.038 9.048 -4.455 1.00 9.05 C ATOM 849 C ARG A 54 6.240 7.589 -4.517 1.00 8.96 C ATOM 850 O ARG A 54 5.361 6.787 -4.771 1.00 11.60 O ATOM 851 CB ARG A 54 6.215 9.548 -2.919 1.00 7.97 C ATOM 852 CG ARG A 54 5.238 10.689 -2.559 1.00 9.62 C ATOM 853 CD ARG A 54 5.525 11.336 -1.206 1.00 12.20 C ATOM 854 NE ARG A 54 4.533 12.465 -0.991 1.00 18.23 N ATOM 855 CZ ARG A 54 4.187 12.863 0.243 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.786 12.532 1.398 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.126 13.711 0.329 1.00 23.38 N ATOM 0 H ARG A 54 3.992 8.646 -4.509 1.00 8.53 H new ATOM 0 HA ARG A 54 6.756 9.611 -5.050 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.053 8.707 -2.244 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.239 9.887 -2.765 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.284 11.453 -3.335 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.221 10.298 -2.557 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.438 10.599 -0.408 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.545 11.718 -1.178 1.00 12.20 H new ATOM 0 HE ARG A 54 4.122 12.930 -1.800 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.597 11.913 1.393 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.430 12.899 2.281 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.641 14.009 -0.518 1.00 23.38 H new ATOM 0 HH22 ARG A 54 2.815 14.048 1.240 1.00 23.38 H new ATOM 871 N THR A 55 7.496 7.151 -4.329 1.00 9.05 N ATOM 872 CA THR A 55 7.988 5.798 -4.427 1.00 9.03 C ATOM 873 C THR A 55 8.230 5.106 -3.094 1.00 8.15 C ATOM 874 O THR A 55 8.257 5.695 -2.022 1.00 5.91 O ATOM 875 CB THR A 55 9.310 5.568 -5.275 1.00 11.15 C ATOM 876 OG1 THR A 55 10.412 6.201 -4.675 1.00 11.95 O ATOM 877 CG2 THR A 55 8.987 6.178 -6.687 1.00 11.71 C ATOM 0 H THR A 55 8.243 7.801 -4.085 1.00 9.05 H new ATOM 0 HA THR A 55 7.144 5.360 -4.959 1.00 9.03 H new ATOM 0 HB THR A 55 9.582 4.515 -5.342 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.372 7.164 -4.852 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.852 6.061 -7.340 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.132 5.659 -7.121 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.753 7.237 -6.581 1.00 11.71 H new ATOM 885 N LEU A 56 8.330 3.753 -3.098 1.00 6.91 N ATOM 886 CA LEU A 56 8.711 3.031 -1.890 1.00 8.29 C ATOM 887 C LEU A 56 10.004 3.592 -1.330 1.00 8.05 C ATOM 888 O LEU A 56 10.103 3.911 -0.165 1.00 10.17 O ATOM 889 CB LEU A 56 8.838 1.532 -2.251 1.00 6.60 C ATOM 890 CG LEU A 56 7.595 0.644 -2.168 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.829 0.809 -3.496 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.961 -0.850 -2.058 1.00 8.64 C ATOM 0 H LEU A 56 8.154 3.164 -3.912 1.00 6.91 H new ATOM 0 HA LEU A 56 7.956 3.147 -1.113 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.220 1.470 -3.270 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.597 1.099 -1.599 1.00 6.60 H new ATOM 0 HG LEU A 56 7.020 0.937 -1.290 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.932 0.190 -3.478 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.546 1.854 -3.626 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.466 0.500 -4.325 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.049 -1.445 -2.001 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.536 -1.149 -2.934 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.557 -1.013 -1.160 1.00 8.64 H new ATOM 904 N SER A 57 11.031 3.772 -2.249 1.00 8.92 N ATOM 905 CA SER A 57 12.351 4.364 -1.929 1.00 9.00 C ATOM 906 C SER A 57 12.284 5.760 -1.359 1.00 9.44 C ATOM 907 O SER A 57 13.010 6.080 -0.399 1.00 10.91 O ATOM 908 CB SER A 57 13.212 4.370 -3.181 1.00 10.32 C ATOM 909 OG SER A 57 14.551 4.873 -2.998 1.00 13.59 O ATOM 0 H SER A 57 10.942 3.502 -3.229 1.00 8.92 H new ATOM 0 HA SER A 57 12.786 3.740 -1.148 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.272 3.352 -3.567 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.715 4.971 -3.942 1.00 10.32 H new ATOM 0 HG SER A 57 15.033 4.839 -3.851 1.00 13.59 H new ATOM 915 N ASP A 58 11.363 6.649 -1.767 1.00 9.11 N ATOM 916 CA ASP A 58 11.259 7.976 -1.180 1.00 7.91 C ATOM 917 C ASP A 58 10.821 7.913 0.289 1.00 9.12 C ATOM 918 O ASP A 58 11.292 8.633 1.187 1.00 8.61 O ATOM 919 CB ASP A 58 10.248 8.869 -1.855 1.00 8.41 C ATOM 920 CG ASP A 58 10.612 9.039 -3.359 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.729 9.534 -3.718 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.799 8.712 -4.248 1.00 11.70 O ATOM 0 H ASP A 58 10.683 6.463 -2.504 1.00 9.11 H new ATOM 0 HA ASP A 58 12.262 8.386 -1.301 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.250 8.441 -1.759 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.225 9.842 -1.365 1.00 8.41 H new ATOM 927 N TYR A 59 9.794 7.086 0.628 1.00 7.97 N ATOM 928 CA TYR A 59 9.403 6.803 2.037 1.00 8.45 C ATOM 929 C TYR A 59 10.421 5.954 2.843 1.00 10.98 C ATOM 930 O TYR A 59 10.331 5.906 4.073 1.00 12.95 O ATOM 931 CB TYR A 59 8.059 6.056 2.156 1.00 7.94 C ATOM 932 CG TYR A 59 6.935 7.023 1.996 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.677 7.981 3.019 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.154 6.994 0.817 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.545 8.815 2.947 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.110 7.964 0.749 1.00 6.52 C ATOM 937 CZ TYR A 59 4.769 8.771 1.773 1.00 6.76 C ATOM 938 OH TYR A 59 3.558 9.476 1.702 1.00 7.63 O ATOM 0 H TYR A 59 9.219 6.601 -0.061 1.00 7.97 H new ATOM 0 HA TYR A 59 9.347 7.808 2.454 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.995 5.278 1.395 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.991 5.560 3.124 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.355 8.068 3.855 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.336 6.286 0.022 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.280 9.467 3.766 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.561 8.057 -0.177 1.00 6.52 H new ATOM 0 HH TYR A 59 3.090 9.410 2.561 1.00 7.63 H new ATOM 948 N ASN A 60 11.375 5.365 2.104 1.00 12.38 N ATOM 949 CA ASN A 60 12.308 4.362 2.562 1.00 13.94 C ATOM 950 C ASN A 60 11.598 3.058 2.955 1.00 14.16 C ATOM 951 O ASN A 60 11.954 2.434 3.950 1.00 14.26 O ATOM 952 CB ASN A 60 13.171 4.881 3.708 1.00 19.23 C ATOM 953 CG ASN A 60 14.617 4.206 3.737 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.919 3.442 4.681 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.454 4.494 2.745 1.00 24.09 N ATOM 0 H ASN A 60 11.511 5.599 1.120 1.00 12.38 H new ATOM 0 HA ASN A 60 12.967 4.137 1.724 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.280 5.962 3.616 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.665 4.691 4.655 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.389 4.086 2.732 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.161 5.123 1.997 1.00 24.09 H new ATOM 962 N ILE A 61 10.740 2.542 2.113 1.00 11.08 N ATOM 963 CA ILE A 61 10.063 1.289 2.476 1.00 11.78 C ATOM 964 C ILE A 61 10.957 0.137 1.959 1.00 13.74 C ATOM 965 O ILE A 61 11.066 -0.028 0.809 1.00 14.60 O ATOM 966 CB ILE A 61 8.630 1.193 1.970 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.810 2.392 2.515 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.994 -0.126 2.448 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.452 2.550 1.701 1.00 11.42 C ATOM 0 H ILE A 61 10.490 2.936 1.206 1.00 11.08 H new ATOM 0 HA ILE A 61 9.948 1.236 3.559 1.00 11.78 H new ATOM 0 HB ILE A 61 8.630 1.215 0.880 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.592 2.241 3.572 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.397 3.307 2.438 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.969 -0.189 2.083 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.569 -0.968 2.062 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.994 -0.156 3.538 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.888 3.395 2.095 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.677 2.723 0.648 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.860 1.640 1.801 1.00 11.42 H new ATOM 981 N GLN A 62 11.487 -0.672 2.906 1.00 13.97 N ATOM 982 CA GLN A 62 12.491 -1.738 2.600 1.00 15.52 C ATOM 983 C GLN A 62 11.948 -3.086 2.425 1.00 13.94 C ATOM 984 O GLN A 62 10.767 -3.339 2.572 1.00 12.15 O ATOM 985 CB GLN A 62 13.574 -1.728 3.694 1.00 19.53 C ATOM 986 CG GLN A 62 14.147 -0.343 3.983 1.00 26.38 C ATOM 987 CD GLN A 62 15.369 -0.045 3.088 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.472 -0.525 1.976 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.173 0.980 3.569 1.00 32.71 N ATOM 0 H GLN A 62 11.240 -0.612 3.894 1.00 13.97 H new ATOM 0 HA GLN A 62 12.907 -1.490 1.623 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.152 -2.135 4.613 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.386 -2.391 3.394 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.379 0.413 3.817 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.437 -0.278 5.032 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.033 1.337 4.514 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.904 1.376 2.977 1.00 32.71 H new ATOM 998 N LYS A 63 12.842 -4.102 2.079 1.00 11.73 N ATOM 999 CA LYS A 63 12.402 -5.520 1.856 1.00 11.97 C ATOM 1000 C LYS A 63 11.788 -6.049 3.141 1.00 10.41 C ATOM 1001 O LYS A 63 12.183 -5.760 4.225 1.00 9.59 O ATOM 1002 CB LYS A 63 13.574 -6.432 1.428 1.00 13.73 C ATOM 1003 CG LYS A 63 14.875 -6.484 2.355 1.00 16.98 C ATOM 1004 CD LYS A 63 15.997 -7.326 1.673 1.00 20.19 C ATOM 1005 CE LYS A 63 15.867 -8.850 1.567 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.141 -9.449 2.868 1.00 25.97 N ATOM 0 H LYS A 63 13.844 -3.953 1.955 1.00 11.73 H new ATOM 0 HA LYS A 63 11.672 -5.527 1.047 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.189 -7.448 1.339 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.889 -6.122 0.431 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.235 -5.473 2.544 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.623 -6.919 3.322 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.118 -6.942 0.660 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.925 -7.118 2.206 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.864 -9.119 1.234 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.564 -9.235 0.823 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.037 -10.482 2.804 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.112 -9.216 3.160 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.470 -9.077 3.570 1.00 25.97 H new ATOM 1020 N GLU A 64 10.800 -6.907 2.997 1.00 10.04 N ATOM 1021 CA GLU A 64 10.137 -7.553 4.110 1.00 10.94 C ATOM 1022 C GLU A 64 9.401 -6.595 4.963 1.00 9.74 C ATOM 1023 O GLU A 64 9.348 -6.881 6.169 1.00 9.42 O ATOM 1024 CB GLU A 64 11.039 -8.492 4.894 1.00 18.31 C ATOM 1025 CG GLU A 64 11.686 -9.458 3.880 1.00 24.16 C ATOM 1026 CD GLU A 64 12.950 -10.131 4.406 1.00 29.00 C ATOM 1027 OE1 GLU A 64 14.011 -9.496 4.355 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.852 -11.340 4.783 1.00 31.72 O ATOM 0 H GLU A 64 10.429 -7.180 2.087 1.00 10.04 H new ATOM 0 HA GLU A 64 9.381 -8.203 3.668 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.803 -7.931 5.432 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.465 -9.044 5.639 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.961 -10.225 3.607 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.927 -8.909 2.970 1.00 24.16 H new ATOM 1035 N SER A 65 8.801 -5.511 4.463 1.00 6.85 N ATOM 1036 CA SER A 65 8.007 -4.528 5.239 1.00 6.90 C ATOM 1037 C SER A 65 6.521 -4.828 5.294 1.00 4.72 C ATOM 1038 O SER A 65 5.987 -5.509 4.416 1.00 3.91 O ATOM 1039 CB SER A 65 8.090 -3.064 4.650 1.00 7.28 C ATOM 1040 OG SER A 65 9.403 -2.538 4.748 1.00 10.56 O ATOM 0 H SER A 65 8.851 -5.277 3.472 1.00 6.85 H new ATOM 0 HA SER A 65 8.458 -4.604 6.229 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.777 -3.073 3.606 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.396 -2.416 5.185 1.00 7.28 H new ATOM 0 HG SER A 65 9.859 -2.635 3.886 1.00 10.56 H new ATOM 1046 N THR A 66 5.742 -4.298 6.265 1.00 4.48 N ATOM 1047 CA THR A 66 4.358 -4.564 6.470 1.00 3.80 C ATOM 1048 C THR A 66 3.617 -3.301 6.433 1.00 4.60 C ATOM 1049 O THR A 66 3.765 -2.373 7.227 1.00 5.33 O ATOM 1050 CB THR A 66 4.077 -5.168 7.798 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.683 -6.426 7.909 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.534 -5.312 8.076 1.00 3.40 C ATOM 0 H THR A 66 6.114 -3.639 6.949 1.00 4.48 H new ATOM 0 HA THR A 66 4.058 -5.259 5.686 1.00 3.80 H new ATOM 0 HB THR A 66 4.494 -4.489 8.541 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.488 -6.806 8.791 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.381 -5.758 9.059 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.066 -4.328 8.048 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.085 -5.949 7.314 1.00 3.40 H new ATOM 1060 N LEU A 67 2.849 -3.183 5.347 1.00 4.17 N ATOM 1061 CA LEU A 67 1.925 -2.063 5.163 1.00 3.85 C ATOM 1062 C LEU A 67 0.654 -2.521 5.838 1.00 3.80 C ATOM 1063 O LEU A 67 0.456 -3.713 6.143 1.00 5.54 O ATOM 1064 CB LEU A 67 1.642 -1.879 3.639 1.00 7.18 C ATOM 1065 CG LEU A 67 2.697 -1.022 2.787 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.193 -1.434 2.914 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.173 -1.147 1.388 1.00 11.66 C ATOM 0 H LEU A 67 2.850 -3.854 4.578 1.00 4.17 H new ATOM 0 HA LEU A 67 2.311 -1.125 5.561 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.571 -2.869 3.188 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.664 -1.410 3.533 1.00 7.18 H new ATOM 0 HG LEU A 67 2.751 0.001 3.159 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.804 -0.781 2.292 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.508 -1.344 3.954 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.315 -2.466 2.586 1.00 8.12 H new ATOM 0 HD21 LEU A 67 2.820 -0.595 0.706 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.154 -2.198 1.099 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.163 -0.739 1.340 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.196 -1.522 6.230 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.486 -1.681 6.786 1.00 4.17 C ATOM 1081 C HIS A 68 -2.601 -1.135 5.819 1.00 5.32 C ATOM 1082 O HIS A 68 -2.496 -0.010 5.336 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.599 -0.945 8.153 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.310 -1.000 8.971 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.426 -2.117 9.159 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.381 0.041 9.436 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.564 -1.767 9.728 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.583 -0.477 9.895 1.00 16.30 N ATOM 0 H HIS A 68 0.063 -0.540 6.140 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.637 -2.750 6.935 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.866 0.097 7.977 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.409 -1.389 8.732 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.150 -3.066 8.905 1.00 13.74 H new ATOM 0 HD2 HIS A 68 0.069 1.075 9.452 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.356 -2.445 10.011 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.620 -1.919 5.531 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.589 -1.555 4.496 1.00 3.97 C ATOM 1098 C LEU A 69 -5.842 -1.062 5.147 1.00 5.07 C ATOM 1099 O LEU A 69 -6.560 -1.798 5.790 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.778 -2.742 3.491 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.896 -2.418 2.400 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.649 -1.112 1.590 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.028 -3.561 1.358 1.00 9.96 C ATOM 0 H LEU A 69 -3.805 -2.810 5.992 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.227 -0.729 3.884 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.832 -2.950 2.992 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.054 -3.643 4.039 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.802 -2.301 2.994 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.457 -0.971 0.872 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.616 -0.262 2.271 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.701 -1.188 1.058 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.799 -3.304 0.632 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.076 -3.697 0.844 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.302 -4.486 1.865 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.103 0.253 4.898 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.206 1.028 5.489 1.00 6.26 C ATOM 1117 C VAL A 70 -7.989 1.352 4.294 1.00 9.22 C ATOM 1118 O VAL A 70 -7.519 1.607 3.159 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.651 2.204 6.219 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.670 3.146 6.761 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.772 1.701 7.347 1.00 8.54 C ATOM 0 H VAL A 70 -5.530 0.808 4.262 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.814 0.528 6.243 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.087 2.782 5.487 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.170 3.967 7.274 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.271 3.542 5.943 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.316 2.619 7.463 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.358 2.550 7.892 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.366 1.089 8.026 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.959 1.102 6.936 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.299 1.403 4.425 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.233 1.659 3.334 1.00 16.06 C ATOM 1133 C LEU A 71 -11.005 2.932 3.517 1.00 18.09 C ATOM 1134 O LEU A 71 -11.476 3.322 4.565 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.177 0.453 2.993 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.536 -0.868 2.690 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.540 -2.017 2.448 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.607 -0.843 1.496 1.00 19.57 C ATOM 0 H LEU A 71 -9.764 1.263 5.322 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.595 1.787 2.460 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.857 0.311 3.833 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.786 0.736 2.134 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.968 -1.057 3.601 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.996 -2.937 2.236 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.155 -2.156 3.337 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.179 -1.769 1.600 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.184 -1.836 1.343 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.164 -0.545 0.608 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.803 -0.130 1.676 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.065 3.697 2.433 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.498 5.099 2.456 1.00 25.83 C ATOM 1152 C ARG A 72 -12.780 4.977 1.687 1.00 27.74 C ATOM 1153 O ARG A 72 -12.741 4.874 0.456 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.407 5.956 1.753 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.684 7.470 1.668 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.503 8.305 1.170 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.077 9.663 1.247 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.348 10.810 1.106 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.060 10.856 0.743 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.863 11.954 1.533 1.00 35.02 N ATOM 0 H ARG A 72 -10.813 3.363 1.503 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.638 5.579 3.425 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.464 5.809 2.279 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.271 5.575 0.741 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.534 7.634 1.005 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.976 7.829 2.655 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.621 8.192 1.801 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.206 8.038 0.156 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.079 9.750 1.416 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.554 9.992 0.550 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.585 11.755 0.660 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.790 11.969 1.959 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.333 12.820 1.436 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.938 5.084 2.338 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.215 4.998 1.646 1.00 30.76 C ATOM 1176 C LEU A 73 -15.589 6.351 1.001 1.00 32.18 C ATOM 1177 O LEU A 73 -15.043 7.344 1.439 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.336 4.579 2.583 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.179 3.284 3.384 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.316 3.098 4.433 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.064 2.081 2.416 1.00 29.11 C ATOM 0 H LEU A 73 -14.014 5.230 3.345 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.098 4.241 0.871 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.493 5.390 3.294 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.247 4.493 1.991 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.257 3.345 3.962 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.161 2.166 4.976 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.304 3.932 5.134 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.279 3.066 3.924 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.952 1.161 2.990 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.964 2.019 1.804 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.195 2.214 1.772 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.444 6.369 -0.025 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.857 7.582 -0.772 1.00 35.33 C ATOM 1195 C ARG A 74 -17.151 8.807 -0.011 1.00 36.22 C ATOM 1196 O ARG A 74 -17.695 8.749 1.063 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.023 7.253 -1.734 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.615 6.287 -2.823 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.610 6.000 -3.977 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.222 4.877 -4.840 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.367 5.047 -5.823 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.912 6.198 -6.281 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.918 3.993 -6.534 1.00 41.93 N ATOM 0 H ARG A 74 -16.887 5.520 -0.377 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.947 7.849 -1.310 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.850 6.828 -1.166 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.388 8.175 -2.187 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.693 6.661 -3.268 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.377 5.335 -2.348 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.593 5.795 -3.552 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.708 6.897 -4.589 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.621 3.953 -4.674 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.226 7.073 -5.862 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.246 6.212 -7.054 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.242 3.052 -6.311 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.254 4.137 -7.295 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.864 10.063 -0.569 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.349 11.278 0.093 1.00 36.07 C ATOM 1219 C GLY A 75 -16.542 11.836 1.248 1.00 36.16 C ATOM 1220 O GLY A 75 -16.938 12.853 1.792 1.00 36.26 O ATOM 0 H GLY A 75 -16.329 10.215 -1.424 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.431 12.059 -0.663 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.357 11.079 0.457 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.402 11.154 1.625 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.524 11.510 2.683 1.00 36.19 C ATOM 1226 C GLY A 76 -13.031 11.379 2.246 1.00 36.20 C ATOM 1227 O GLY A 76 -12.589 10.337 1.737 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.259 12.338 2.403 1.00 0.00 O ATOM 0 H GLY A 76 -15.102 10.307 1.143 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.725 12.534 2.997 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.711 10.870 3.545 1.00 36.19 H new TER 1232 GLY A 76