USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 125:sc= 1.27 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.993 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -166:sc= -0.0731 (180deg=-0.835) USER MOD Set 2.2: A 12 THR OG1 : rot 157:sc= 0.139 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= 2.27 (180deg=2.12) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0409 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.25 (180deg=1.25) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 2.07 (180deg=1.17) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0.915 (180deg=0.717) USER MOD Single : A 31 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.45) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.108 (180deg=-0.5) USER MOD Single : A 40 GLN : amide:sc=-0.000926 X(o=-0.00093,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.653 K(o=0.65,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.466 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0155 K(o=-0.015,f=-0.79) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 76:sc= 1.13 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=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.413 -7.336 -4.908 1.00 9.67 N ATOM 2 CA MET A 1 11.398 -7.031 -3.385 1.00 10.38 C ATOM 3 C MET A 1 10.073 -7.447 -2.816 1.00 9.62 C ATOM 4 O MET A 1 9.057 -6.991 -3.351 1.00 9.62 O ATOM 5 CB MET A 1 11.729 -5.514 -3.171 1.00 13.77 C ATOM 6 CG MET A 1 11.946 -5.139 -1.756 1.00 16.29 C ATOM 7 SD MET A 1 12.499 -3.368 -1.424 1.00 17.17 S ATOM 8 CE MET A 1 10.886 -2.633 -1.470 1.00 16.11 C ATOM 0 H1 MET A 1 12.366 -7.162 -5.288 1.00 9.67 H new ATOM 0 H2 MET A 1 11.154 -8.331 -5.065 1.00 9.67 H new ATOM 0 H3 MET A 1 10.730 -6.720 -5.392 1.00 9.67 H new ATOM 0 HA MET A 1 12.159 -7.599 -2.851 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.622 -5.263 -3.744 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.913 -4.914 -3.574 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.018 -5.313 -1.212 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.693 -5.813 -1.336 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.970 -1.561 -1.294 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.435 -2.806 -2.447 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.260 -3.080 -0.697 1.00 16.11 H new ATOM 20 N GLN A 2 10.071 -8.345 -1.805 1.00 9.27 N ATOM 21 CA GLN A 2 8.890 -8.705 -1.070 1.00 9.07 C ATOM 22 C GLN A 2 8.500 -7.779 0.049 1.00 8.72 C ATOM 23 O GLN A 2 9.313 -7.254 0.829 1.00 8.22 O ATOM 24 CB GLN A 2 9.200 -10.090 -0.535 1.00 14.46 C ATOM 25 CG GLN A 2 8.165 -10.679 0.447 1.00 17.01 C ATOM 26 CD GLN A 2 8.388 -12.189 0.603 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.172 -12.670 1.393 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.670 -12.988 -0.225 1.00 19.49 N ATOM 0 H GLN A 2 10.911 -8.832 -1.492 1.00 9.27 H new ATOM 0 HA GLN A 2 8.024 -8.652 -1.730 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.299 -10.771 -1.380 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.169 -10.058 -0.036 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.251 -10.188 1.417 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.156 -10.488 0.082 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.012 -12.576 -0.887 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.788 -14.000 -0.186 1.00 19.49 H new ATOM 37 N ILE A 3 7.121 -7.536 0.089 1.00 5.87 N ATOM 38 CA ILE A 3 6.415 -6.746 1.162 1.00 5.07 C ATOM 39 C ILE A 3 5.176 -7.464 1.654 1.00 4.01 C ATOM 40 O ILE A 3 4.677 -8.352 0.974 1.00 4.61 O ATOM 41 CB ILE A 3 6.083 -5.357 0.609 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.428 -5.382 -0.769 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.352 -4.467 0.588 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.609 -4.130 -1.162 1.00 10.83 C ATOM 0 H ILE A 3 6.485 -7.888 -0.627 1.00 5.87 H new ATOM 0 HA ILE A 3 7.070 -6.641 2.027 1.00 5.07 H new ATOM 0 HB ILE A 3 5.343 -4.931 1.287 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.208 -5.529 -1.516 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.771 -6.250 -0.820 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.100 -3.483 0.192 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.740 -4.362 1.601 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.110 -4.929 -0.045 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.193 -4.266 -2.161 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.798 -3.987 -0.448 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.258 -3.254 -1.155 1.00 10.83 H new ATOM 56 N PHE A 4 4.577 -7.048 2.775 1.00 4.55 N ATOM 57 CA PHE A 4 3.466 -7.730 3.454 1.00 4.68 C ATOM 58 C PHE A 4 2.497 -6.675 3.619 1.00 5.30 C ATOM 59 O PHE A 4 2.823 -5.589 4.045 1.00 5.58 O ATOM 60 CB PHE A 4 3.830 -8.450 4.821 1.00 4.83 C ATOM 61 CG PHE A 4 5.033 -9.321 4.511 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.035 -10.424 3.663 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.095 -9.045 5.311 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.173 -11.227 3.566 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.243 -9.851 5.234 1.00 10.61 C ATOM 66 CZ PHE A 4 7.356 -10.955 4.363 1.00 8.90 C ATOM 0 H PHE A 4 4.863 -6.194 3.254 1.00 4.55 H new ATOM 0 HA PHE A 4 3.109 -8.577 2.868 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.062 -7.722 5.599 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.995 -9.049 5.184 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.157 -10.659 3.080 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.057 -8.214 6.000 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.173 -12.066 2.886 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.081 -9.614 5.873 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.253 -11.552 4.294 1.00 8.90 H new ATOM 76 N VAL A 5 1.244 -6.902 3.170 1.00 4.44 N ATOM 77 CA VAL A 5 0.147 -5.950 3.305 1.00 3.87 C ATOM 78 C VAL A 5 -0.898 -6.461 4.200 1.00 4.93 C ATOM 79 O VAL A 5 -1.490 -7.504 3.846 1.00 6.84 O ATOM 80 CB VAL A 5 -0.340 -5.400 1.894 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.429 -4.284 2.243 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.875 -4.986 1.021 1.00 9.13 C ATOM 0 H VAL A 5 0.974 -7.766 2.699 1.00 4.44 H new ATOM 0 HA VAL A 5 0.511 -5.055 3.810 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.823 -6.135 1.250 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.817 -3.853 1.320 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.247 -4.737 2.804 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.967 -3.500 2.844 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.522 -4.612 0.060 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.439 -4.204 1.529 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.519 -5.851 0.860 1.00 9.13 H new ATOM 92 N LYS A 6 -1.127 -5.816 5.348 1.00 6.04 N ATOM 93 CA LYS A 6 -2.038 -6.279 6.373 1.00 6.12 C ATOM 94 C LYS A 6 -3.310 -5.504 6.244 1.00 6.57 C ATOM 95 O LYS A 6 -3.263 -4.377 5.806 1.00 5.76 O ATOM 96 CB LYS A 6 -1.460 -6.060 7.792 1.00 7.45 C ATOM 97 CG LYS A 6 -0.468 -7.184 8.201 1.00 11.12 C ATOM 98 CD LYS A 6 0.094 -7.001 9.568 1.00 14.54 C ATOM 99 CE LYS A 6 0.979 -8.179 10.059 1.00 18.84 C ATOM 100 NZ LYS A 6 0.165 -9.405 9.941 1.00 20.55 N ATOM 0 H LYS A 6 -0.668 -4.937 5.586 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.204 -7.348 6.240 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.951 -5.097 7.831 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.277 -6.018 8.513 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.978 -8.146 8.151 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.349 -7.218 7.481 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.686 -6.086 9.585 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.728 -6.862 10.270 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.885 -8.258 9.458 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.293 -8.022 11.091 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.619 -10.176 10.472 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.784 -9.230 10.329 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.086 -9.674 8.940 1.00 20.55 H new ATOM 114 N THR A 7 -4.453 -6.124 6.609 1.00 7.41 N ATOM 115 CA THR A 7 -5.741 -5.436 6.391 1.00 7.48 C ATOM 116 C THR A 7 -6.773 -5.842 7.462 1.00 8.75 C ATOM 117 O THR A 7 -6.556 -6.842 8.121 1.00 8.58 O ATOM 118 CB THR A 7 -6.279 -5.801 5.036 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.454 -5.053 4.728 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.589 -7.313 4.929 1.00 9.17 C ATOM 0 H THR A 7 -4.512 -7.050 7.033 1.00 7.41 H new ATOM 0 HA THR A 7 -5.570 -4.362 6.456 1.00 7.48 H new ATOM 0 HB THR A 7 -5.500 -5.555 4.315 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.782 -5.309 3.841 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.976 -7.536 3.935 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.677 -7.884 5.100 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.333 -7.586 5.677 1.00 9.17 H new ATOM 128 N LEU A 8 -7.956 -5.104 7.643 1.00 9.84 N ATOM 129 CA LEU A 8 -8.874 -5.179 8.781 1.00 14.15 C ATOM 130 C LEU A 8 -9.808 -6.422 8.648 1.00 17.37 C ATOM 131 O LEU A 8 -10.795 -6.505 9.424 1.00 17.01 O ATOM 132 CB LEU A 8 -9.722 -3.902 9.078 1.00 16.63 C ATOM 133 CG LEU A 8 -8.865 -2.626 9.327 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.712 -1.343 9.284 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.062 -2.722 10.611 1.00 18.59 C ATOM 0 H LEU A 8 -8.268 -4.427 6.947 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.214 -5.272 9.643 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.394 -3.720 8.239 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.346 -4.086 9.952 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.151 -2.565 8.505 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.072 -0.479 9.463 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.182 -1.250 8.305 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.482 -1.390 10.054 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.479 -1.811 10.745 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.740 -2.847 11.456 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.389 -3.578 10.556 1.00 18.59 H new ATOM 147 N THR A 9 -9.534 -7.306 7.741 1.00 18.33 N ATOM 148 CA THR A 9 -10.337 -8.550 7.639 1.00 19.24 C ATOM 149 C THR A 9 -9.457 -9.745 7.974 1.00 19.48 C ATOM 150 O THR A 9 -9.831 -10.893 7.755 1.00 23.14 O ATOM 151 CB THR A 9 -10.944 -8.766 6.275 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.959 -8.582 5.281 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.947 -7.653 6.092 1.00 19.70 C ATOM 0 H THR A 9 -8.781 -7.221 7.058 1.00 18.33 H new ATOM 0 HA THR A 9 -11.160 -8.446 8.346 1.00 19.24 H new ATOM 0 HB THR A 9 -11.374 -9.764 6.197 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.356 -8.725 4.397 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.426 -7.751 5.118 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.703 -7.712 6.875 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.438 -6.691 6.151 1.00 19.70 H new ATOM 161 N GLY A 10 -8.318 -9.431 8.658 1.00 19.43 N ATOM 162 CA GLY A 10 -7.493 -10.300 9.431 1.00 18.74 C ATOM 163 C GLY A 10 -6.521 -11.123 8.633 1.00 17.62 C ATOM 164 O GLY A 10 -5.888 -12.007 9.178 1.00 19.74 O ATOM 0 H GLY A 10 -7.957 -8.477 8.658 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.935 -9.702 10.152 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.133 -10.972 10.002 1.00 18.74 H new ATOM 168 N LYS A 11 -6.472 -10.882 7.297 1.00 13.56 N ATOM 169 CA LYS A 11 -5.461 -11.530 6.497 1.00 11.91 C ATOM 170 C LYS A 11 -4.240 -10.663 6.214 1.00 10.18 C ATOM 171 O LYS A 11 -4.219 -9.475 6.447 1.00 9.10 O ATOM 172 CB LYS A 11 -6.004 -12.136 5.204 1.00 13.43 C ATOM 173 CG LYS A 11 -6.446 -11.140 4.121 1.00 16.69 C ATOM 174 CD LYS A 11 -7.353 -11.817 3.043 1.00 17.92 C ATOM 175 CE LYS A 11 -7.938 -10.821 1.960 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.496 -11.608 0.783 1.00 21.93 N ATOM 0 H LYS A 11 -7.105 -10.264 6.789 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.124 -12.352 7.129 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.237 -12.784 4.781 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.855 -12.770 5.454 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.987 -10.315 4.585 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.566 -10.713 3.639 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.777 -12.590 2.534 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.182 -12.316 3.545 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.722 -10.207 2.403 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.157 -10.142 1.618 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.879 -10.949 0.075 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.737 -12.175 0.354 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.254 -12.238 1.115 1.00 21.93 H new ATOM 190 N THR A 12 -3.132 -11.245 5.653 1.00 9.63 N ATOM 191 CA THR A 12 -1.985 -10.658 5.192 1.00 9.85 C ATOM 192 C THR A 12 -1.780 -11.119 3.793 1.00 11.66 C ATOM 193 O THR A 12 -1.646 -12.310 3.511 1.00 12.33 O ATOM 194 CB THR A 12 -0.780 -11.043 6.010 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.977 -10.755 7.356 1.00 10.91 O ATOM 196 CG2 THR A 12 0.470 -10.245 5.601 1.00 9.63 C ATOM 0 H THR A 12 -3.093 -12.257 5.533 1.00 9.63 H new ATOM 0 HA THR A 12 -2.093 -9.575 5.258 1.00 9.85 H new ATOM 0 HB THR A 12 -0.640 -12.110 5.837 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.388 -11.318 7.901 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.316 -10.554 6.215 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.696 -10.435 4.552 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.286 -9.181 5.746 1.00 9.63 H new ATOM 204 N ILE A 13 -1.680 -10.167 2.872 1.00 10.42 N ATOM 205 CA ILE A 13 -1.487 -10.390 1.468 1.00 11.84 C ATOM 206 C ILE A 13 -0.109 -9.877 0.967 1.00 10.55 C ATOM 207 O ILE A 13 0.416 -8.835 1.357 1.00 11.92 O ATOM 208 CB ILE A 13 -2.651 -9.781 0.707 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.844 -8.269 0.853 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.948 -10.511 1.161 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.791 -7.697 -0.191 1.00 16.46 C ATOM 0 H ILE A 13 -1.736 -9.176 3.109 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.470 -11.464 1.281 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.422 -9.920 -0.349 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.231 -8.050 1.848 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.877 -7.773 0.771 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.804 -10.095 0.631 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.864 -11.574 0.937 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.085 -10.376 2.234 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.892 -6.622 -0.041 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.393 -7.889 -1.187 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.768 -8.170 -0.094 1.00 16.46 H new ATOM 223 N THR A 14 0.579 -10.674 0.145 1.00 9.39 N ATOM 224 CA THR A 14 2.005 -10.602 -0.150 1.00 9.63 C ATOM 225 C THR A 14 2.169 -10.162 -1.574 1.00 11.20 C ATOM 226 O THR A 14 1.621 -10.825 -2.493 1.00 11.63 O ATOM 227 CB THR A 14 2.740 -11.878 0.137 1.00 10.38 C ATOM 228 OG1 THR A 14 2.510 -12.277 1.488 1.00 16.30 O ATOM 229 CG2 THR A 14 4.279 -11.720 -0.094 1.00 11.66 C ATOM 0 H THR A 14 0.123 -11.433 -0.362 1.00 9.39 H new ATOM 0 HA THR A 14 2.461 -9.872 0.519 1.00 9.63 H new ATOM 0 HB THR A 14 2.364 -12.637 -0.549 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.991 -13.111 1.669 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.778 -12.664 0.124 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.465 -11.442 -1.132 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.668 -10.943 0.565 1.00 11.66 H new ATOM 237 N LEU A 15 3.006 -9.183 -1.757 1.00 8.29 N ATOM 238 CA LEU A 15 3.311 -8.633 -3.043 1.00 9.03 C ATOM 239 C LEU A 15 4.788 -8.775 -3.382 1.00 8.59 C ATOM 240 O LEU A 15 5.676 -8.989 -2.562 1.00 7.79 O ATOM 241 CB LEU A 15 2.917 -7.165 -3.247 1.00 11.08 C ATOM 242 CG LEU A 15 1.448 -6.807 -3.056 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.164 -5.289 -3.154 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.504 -7.681 -3.851 1.00 15.27 C ATOM 0 H LEU A 15 3.509 -8.733 -0.992 1.00 8.29 H new ATOM 0 HA LEU A 15 2.691 -9.227 -3.715 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.505 -6.558 -2.559 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.208 -6.874 -4.256 1.00 11.08 H new ATOM 0 HG LEU A 15 1.221 -7.051 -2.018 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.099 -5.108 -3.008 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.730 -4.763 -2.386 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.463 -4.926 -4.137 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.524 -7.369 -3.666 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.727 -7.585 -4.914 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.628 -8.720 -3.547 1.00 15.27 H new ATOM 256 N GLU A 16 5.034 -8.787 -4.688 1.00 11.04 N ATOM 257 CA GLU A 16 6.382 -8.573 -5.304 1.00 11.50 C ATOM 258 C GLU A 16 6.314 -7.169 -5.934 1.00 10.13 C ATOM 259 O GLU A 16 5.399 -6.834 -6.708 1.00 9.83 O ATOM 260 CB GLU A 16 6.709 -9.641 -6.366 1.00 17.22 C ATOM 261 CG GLU A 16 8.188 -9.691 -6.773 1.00 23.33 C ATOM 262 CD GLU A 16 9.069 -10.199 -5.605 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.625 -11.087 -4.853 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.214 -9.660 -5.390 1.00 28.90 O ATOM 0 H GLU A 16 4.302 -8.947 -5.380 1.00 11.04 H new ATOM 0 HA GLU A 16 7.175 -8.655 -4.560 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.416 -10.619 -5.984 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.106 -9.451 -7.254 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.309 -10.346 -7.636 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.519 -8.698 -7.077 1.00 23.33 H new ATOM 271 N VAL A 17 7.221 -6.259 -5.582 1.00 8.99 N ATOM 272 CA VAL A 17 7.259 -4.907 -6.010 1.00 8.85 C ATOM 273 C VAL A 17 8.770 -4.527 -6.189 1.00 8.04 C ATOM 274 O VAL A 17 9.599 -5.377 -5.990 1.00 8.99 O ATOM 275 CB VAL A 17 6.628 -3.943 -5.026 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.133 -4.235 -4.900 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.314 -4.041 -3.659 1.00 10.54 C ATOM 0 H VAL A 17 7.988 -6.486 -4.949 1.00 8.99 H new ATOM 0 HA VAL A 17 6.685 -4.825 -6.933 1.00 8.85 H new ATOM 0 HB VAL A 17 6.758 -2.926 -5.397 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.685 -3.539 -4.191 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.656 -4.119 -5.873 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.990 -5.256 -4.545 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.847 -3.341 -2.966 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.213 -5.055 -3.273 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.371 -3.796 -3.764 1.00 10.54 H new ATOM 287 N GLU A 18 9.031 -3.255 -6.597 1.00 7.29 N ATOM 288 CA GLU A 18 10.357 -2.749 -6.586 1.00 7.08 C ATOM 289 C GLU A 18 10.355 -1.597 -5.576 1.00 6.45 C ATOM 290 O GLU A 18 9.263 -1.103 -5.243 1.00 5.28 O ATOM 291 CB GLU A 18 10.739 -2.200 -7.981 1.00 10.28 C ATOM 292 CG GLU A 18 10.646 -3.235 -9.136 1.00 12.65 C ATOM 293 CD GLU A 18 11.133 -2.665 -10.398 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.434 -1.918 -11.082 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.276 -3.016 -10.761 1.00 14.33 O ATOM 0 H GLU A 18 8.324 -2.598 -6.927 1.00 7.29 H new ATOM 0 HA GLU A 18 11.073 -3.529 -6.326 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.089 -1.357 -8.214 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.758 -1.815 -7.938 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.231 -4.120 -8.884 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.612 -3.560 -9.255 1.00 12.65 H new ATOM 302 N PRO A 19 11.513 -1.144 -5.098 1.00 7.24 N ATOM 303 CA PRO A 19 11.516 -0.014 -4.252 1.00 7.07 C ATOM 304 C PRO A 19 11.378 1.251 -5.065 1.00 6.65 C ATOM 305 O PRO A 19 11.100 2.327 -4.517 1.00 6.37 O ATOM 306 CB PRO A 19 12.937 -0.158 -3.529 1.00 7.61 C ATOM 307 CG PRO A 19 13.811 -0.840 -4.517 1.00 8.16 C ATOM 308 CD PRO A 19 12.801 -1.850 -5.138 1.00 7.49 C ATOM 0 HA PRO A 19 10.692 0.041 -3.540 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.339 0.817 -3.255 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.854 -0.739 -2.610 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.217 -0.151 -5.258 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.659 -1.338 -4.047 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.079 -2.114 -6.158 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.764 -2.778 -4.567 1.00 7.49 H new ATOM 316 N SER A 20 11.554 1.168 -6.387 1.00 6.80 N ATOM 317 CA SER A 20 11.441 2.368 -7.143 1.00 6.28 C ATOM 318 C SER A 20 9.977 2.698 -7.660 1.00 8.45 C ATOM 319 O SER A 20 9.703 3.774 -8.157 1.00 7.26 O ATOM 320 CB SER A 20 12.362 2.610 -8.401 1.00 8.57 C ATOM 321 OG SER A 20 13.700 2.633 -7.873 1.00 11.13 O ATOM 0 H SER A 20 11.764 0.319 -6.913 1.00 6.80 H new ATOM 0 HA SER A 20 11.791 3.020 -6.343 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.241 1.817 -9.139 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.116 3.548 -8.898 1.00 8.57 H new ATOM 0 HG SER A 20 14.337 2.779 -8.603 1.00 11.13 H new ATOM 327 N ASP A 21 8.964 1.742 -7.478 1.00 7.50 N ATOM 328 CA ASP A 21 7.540 1.857 -7.623 1.00 7.70 C ATOM 329 C ASP A 21 6.944 2.937 -6.787 1.00 7.08 C ATOM 330 O ASP A 21 7.447 3.238 -5.700 1.00 8.11 O ATOM 331 CB ASP A 21 6.924 0.562 -7.194 1.00 11.00 C ATOM 332 CG ASP A 21 7.141 -0.534 -8.144 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.535 -0.281 -9.338 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.849 -1.710 -7.812 1.00 18.03 O ATOM 0 H ASP A 21 9.214 0.794 -7.198 1.00 7.50 H new ATOM 0 HA ASP A 21 7.342 2.100 -8.667 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.333 0.278 -6.225 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.852 0.707 -7.057 1.00 11.00 H new ATOM 339 N THR A 22 5.837 3.479 -7.260 1.00 5.37 N ATOM 340 CA THR A 22 5.018 4.372 -6.432 1.00 6.01 C ATOM 341 C THR A 22 4.048 3.610 -5.498 1.00 8.01 C ATOM 342 O THR A 22 3.692 2.435 -5.651 1.00 8.11 O ATOM 343 CB THR A 22 4.221 5.407 -7.300 1.00 8.92 C ATOM 344 OG1 THR A 22 3.411 4.740 -8.219 1.00 10.22 O ATOM 345 CG2 THR A 22 5.208 6.225 -8.141 1.00 9.65 C ATOM 0 H THR A 22 5.479 3.324 -8.203 1.00 5.37 H new ATOM 0 HA THR A 22 5.725 4.912 -5.802 1.00 6.01 H new ATOM 0 HB THR A 22 3.633 6.030 -6.626 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.916 5.395 -8.755 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.659 6.946 -8.747 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.897 6.754 -7.482 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.771 5.557 -8.793 1.00 9.65 H new ATOM 353 N ILE A 23 3.504 4.332 -4.491 1.00 8.32 N ATOM 354 CA ILE A 23 2.416 3.867 -3.657 1.00 9.92 C ATOM 355 C ILE A 23 1.157 3.511 -4.476 1.00 10.01 C ATOM 356 O ILE A 23 0.485 2.471 -4.238 1.00 8.71 O ATOM 357 CB ILE A 23 2.013 4.923 -2.640 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.262 5.457 -1.900 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.928 4.365 -1.690 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.006 4.392 -1.116 1.00 12.30 C ATOM 0 H ILE A 23 3.828 5.268 -4.246 1.00 8.32 H new ATOM 0 HA ILE A 23 2.791 2.973 -3.158 1.00 9.92 H new ATOM 0 HB ILE A 23 1.567 5.777 -3.150 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.942 5.902 -2.627 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.958 6.252 -1.219 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.649 5.131 -0.967 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.051 4.076 -2.269 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.318 3.494 -1.163 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.870 4.839 -0.624 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.342 3.963 -0.365 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.341 3.608 -1.795 1.00 12.30 H new ATOM 372 N GLU A 24 0.785 4.381 -5.450 1.00 9.54 N ATOM 373 CA GLU A 24 -0.198 4.234 -6.481 1.00 11.81 C ATOM 374 C GLU A 24 -0.002 2.984 -7.272 1.00 11.14 C ATOM 375 O GLU A 24 -0.972 2.270 -7.527 1.00 10.62 O ATOM 376 CB GLU A 24 -0.081 5.467 -7.419 1.00 19.24 C ATOM 377 CG GLU A 24 -0.791 5.415 -8.767 1.00 27.76 C ATOM 378 CD GLU A 24 -1.046 6.777 -9.319 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.029 7.457 -9.727 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.202 7.220 -9.295 1.00 36.51 O ATOM 0 H GLU A 24 1.235 5.294 -5.512 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.185 4.169 -6.023 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.458 6.335 -6.877 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.978 5.643 -7.607 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.187 4.845 -9.473 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.737 4.885 -8.658 1.00 27.76 H new ATOM 387 N ASN A 25 1.234 2.671 -7.620 1.00 9.43 N ATOM 388 CA ASN A 25 1.529 1.432 -8.364 1.00 10.96 C ATOM 389 C ASN A 25 1.261 0.169 -7.548 1.00 9.68 C ATOM 390 O ASN A 25 0.759 -0.852 -8.067 1.00 9.33 O ATOM 391 CB ASN A 25 3.061 1.368 -8.673 1.00 16.78 C ATOM 392 CG ASN A 25 3.432 0.377 -9.772 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.180 -0.603 -9.673 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.844 0.703 -10.987 1.00 24.70 N ATOM 0 H ASN A 25 2.051 3.243 -7.408 1.00 9.43 H new ATOM 0 HA ASN A 25 0.893 1.461 -9.249 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.404 2.361 -8.963 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.594 1.100 -7.761 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.027 0.131 -11.812 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.229 1.514 -11.055 1.00 24.70 H new ATOM 401 N VAL A 26 1.612 0.212 -6.255 1.00 6.52 N ATOM 402 CA VAL A 26 1.270 -0.770 -5.233 1.00 5.53 C ATOM 403 C VAL A 26 -0.270 -0.912 -4.998 1.00 4.42 C ATOM 404 O VAL A 26 -0.906 -1.978 -5.154 1.00 3.40 O ATOM 405 CB VAL A 26 2.086 -0.580 -3.931 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.603 -1.445 -2.759 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.599 -0.796 -4.233 1.00 8.12 C ATOM 0 H VAL A 26 2.173 0.977 -5.880 1.00 6.52 H new ATOM 0 HA VAL A 26 1.576 -1.738 -5.631 1.00 5.53 H new ATOM 0 HB VAL A 26 1.925 0.444 -3.594 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.226 -1.254 -1.885 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.567 -1.198 -2.527 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.673 -2.498 -3.031 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.175 -0.663 -3.318 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.753 -1.805 -4.615 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.928 -0.072 -4.978 1.00 8.12 H new ATOM 417 N LYS A 27 -1.032 0.227 -4.865 1.00 2.64 N ATOM 418 CA LYS A 27 -2.472 0.187 -4.895 1.00 4.14 C ATOM 419 C LYS A 27 -3.117 -0.469 -6.066 1.00 5.58 C ATOM 420 O LYS A 27 -3.974 -1.299 -5.953 1.00 4.11 O ATOM 421 CB LYS A 27 -3.175 1.557 -4.660 1.00 3.97 C ATOM 422 CG LYS A 27 -2.810 2.199 -3.325 1.00 7.45 C ATOM 423 CD LYS A 27 -3.484 3.477 -3.153 1.00 9.02 C ATOM 424 CE LYS A 27 -3.257 4.087 -1.778 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.846 5.395 -1.615 1.00 15.47 N ATOM 0 H LYS A 27 -0.641 1.160 -4.738 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.633 -0.465 -4.036 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.908 2.238 -5.468 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.255 1.416 -4.705 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.083 1.529 -2.510 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.731 2.344 -3.271 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.133 4.172 -3.916 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.554 3.342 -3.313 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.667 3.418 -1.022 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.185 4.156 -1.594 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.262 5.960 -0.965 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.896 5.871 -2.538 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.805 5.298 -1.224 1.00 15.47 H new ATOM 439 N ALA A 28 -2.554 -0.154 -7.280 1.00 6.61 N ATOM 440 CA ALA A 28 -3.034 -0.717 -8.537 1.00 7.74 C ATOM 441 C ALA A 28 -2.777 -2.226 -8.529 1.00 9.17 C ATOM 442 O ALA A 28 -3.565 -3.010 -9.058 1.00 11.45 O ATOM 443 CB ALA A 28 -2.167 -0.197 -9.757 1.00 7.68 C ATOM 0 H ALA A 28 -1.769 0.489 -7.387 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.085 -0.444 -8.635 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.545 -0.631 -10.683 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.232 0.890 -9.813 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.127 -0.491 -9.616 1.00 7.68 H new ATOM 449 N LYS A 29 -1.666 -2.703 -7.960 1.00 8.96 N ATOM 450 CA LYS A 29 -1.327 -4.084 -7.708 1.00 7.90 C ATOM 451 C LYS A 29 -2.336 -4.803 -6.802 1.00 6.92 C ATOM 452 O LYS A 29 -2.884 -5.851 -7.101 1.00 6.87 O ATOM 453 CB LYS A 29 0.138 -4.210 -7.201 1.00 10.28 C ATOM 454 CG LYS A 29 0.809 -5.601 -7.179 1.00 14.94 C ATOM 455 CD LYS A 29 2.294 -5.467 -7.285 1.00 19.69 C ATOM 456 CE LYS A 29 2.740 -5.440 -8.732 1.00 22.63 C ATOM 457 NZ LYS A 29 4.169 -5.197 -8.772 1.00 24.98 N ATOM 0 H LYS A 29 -0.929 -2.073 -7.643 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.391 -4.607 -8.662 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.756 -3.557 -7.817 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.169 -3.814 -6.186 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.550 -6.122 -6.257 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.433 -6.206 -8.004 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.616 -4.553 -6.786 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.774 -6.298 -6.769 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.504 -6.386 -9.218 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.208 -4.660 -9.277 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.539 -5.457 -9.709 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.355 -4.189 -8.593 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.639 -5.770 -8.043 1.00 24.98 H new ATOM 471 N ILE A 30 -2.705 -4.125 -5.712 1.00 4.57 N ATOM 472 CA ILE A 30 -3.733 -4.601 -4.776 1.00 5.58 C ATOM 473 C ILE A 30 -5.169 -4.619 -5.396 1.00 7.26 C ATOM 474 O ILE A 30 -6.061 -5.436 -5.146 1.00 9.46 O ATOM 475 CB ILE A 30 -3.767 -3.885 -3.457 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.371 -4.032 -2.772 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.857 -4.398 -2.455 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.996 -2.841 -1.811 1.00 2.00 C ATOM 0 H ILE A 30 -2.299 -3.227 -5.451 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.420 -5.626 -4.575 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.021 -2.850 -3.687 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.353 -4.962 -2.204 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.606 -4.116 -3.544 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.804 -3.820 -1.532 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.845 -4.280 -2.900 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.682 -5.451 -2.235 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.013 -3.020 -1.376 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.979 -1.909 -2.376 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.737 -2.769 -1.015 1.00 2.00 H new ATOM 490 N GLN A 31 -5.536 -3.670 -6.276 1.00 7.06 N ATOM 491 CA GLN A 31 -6.739 -3.774 -7.075 1.00 8.67 C ATOM 492 C GLN A 31 -6.710 -4.986 -7.965 1.00 10.90 C ATOM 493 O GLN A 31 -7.623 -5.778 -8.037 1.00 9.63 O ATOM 494 CB GLN A 31 -6.886 -2.512 -7.882 1.00 9.12 C ATOM 495 CG GLN A 31 -8.206 -2.497 -8.711 1.00 10.76 C ATOM 496 CD GLN A 31 -8.456 -1.239 -9.602 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.396 -0.474 -9.393 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.538 -0.909 -10.536 1.00 14.76 N ATOM 0 H GLN A 31 -5.000 -2.818 -6.442 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.599 -3.893 -6.416 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.868 -1.651 -7.214 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.035 -2.411 -8.555 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.215 -3.377 -9.354 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.043 -2.598 -8.021 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.752 -1.532 -10.721 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.630 -0.036 -11.056 1.00 14.76 H new ATOM 507 N ASP A 32 -5.598 -5.232 -8.613 1.00 10.93 N ATOM 508 CA ASP A 32 -5.321 -6.346 -9.502 1.00 14.01 C ATOM 509 C ASP A 32 -5.563 -7.635 -8.750 1.00 14.04 C ATOM 510 O ASP A 32 -6.250 -8.517 -9.293 1.00 13.39 O ATOM 511 CB ASP A 32 -3.957 -6.170 -10.129 1.00 18.01 C ATOM 512 CG ASP A 32 -3.683 -7.230 -11.196 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.189 -7.123 -12.321 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.707 -8.019 -10.988 1.00 25.17 O ATOM 0 H ASP A 32 -4.794 -4.610 -8.529 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.998 -6.384 -10.355 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.887 -5.178 -10.575 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.191 -6.226 -9.355 1.00 18.01 H new ATOM 519 N LYS A 33 -4.955 -7.872 -7.543 1.00 14.22 N ATOM 520 CA LYS A 33 -5.269 -8.967 -6.699 1.00 14.00 C ATOM 521 C LYS A 33 -6.690 -9.098 -6.144 1.00 12.37 C ATOM 522 O LYS A 33 -7.300 -10.172 -6.103 1.00 12.17 O ATOM 523 CB LYS A 33 -4.265 -8.922 -5.543 1.00 18.62 C ATOM 524 CG LYS A 33 -4.322 -10.238 -4.760 1.00 24.00 C ATOM 525 CD LYS A 33 -3.332 -10.447 -3.656 1.00 27.61 C ATOM 526 CE LYS A 33 -1.962 -10.807 -4.125 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.943 -12.077 -4.847 1.00 30.06 N ATOM 0 H LYS A 33 -4.225 -7.268 -7.165 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.206 -9.846 -7.340 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.258 -8.760 -5.929 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.492 -8.085 -4.883 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.321 -10.329 -4.333 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.204 -11.055 -5.472 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.272 -9.537 -3.059 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.698 -11.236 -2.999 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.582 -10.017 -4.773 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.291 -10.868 -3.268 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.974 -12.456 -4.858 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.574 -12.755 -4.374 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.267 -11.926 -5.824 1.00 30.06 H new ATOM 541 N GLU A 34 -7.201 -8.057 -5.445 1.00 10.11 N ATOM 542 CA GLU A 34 -8.376 -8.111 -4.557 1.00 10.07 C ATOM 543 C GLU A 34 -9.577 -7.386 -5.026 1.00 9.32 C ATOM 544 O GLU A 34 -10.647 -7.512 -4.386 1.00 11.61 O ATOM 545 CB GLU A 34 -7.918 -7.573 -3.159 1.00 14.77 C ATOM 546 CG GLU A 34 -6.970 -8.520 -2.372 1.00 18.75 C ATOM 547 CD GLU A 34 -7.595 -9.786 -1.855 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.568 -9.738 -1.077 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.063 -10.844 -2.121 1.00 21.95 O ATOM 0 H GLU A 34 -6.788 -7.125 -5.489 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.707 -9.149 -4.525 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.416 -6.616 -3.301 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.803 -7.382 -2.552 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.134 -8.787 -3.019 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.556 -7.970 -1.527 1.00 18.75 H new ATOM 556 N GLY A 35 -9.498 -6.605 -6.152 1.00 7.22 N ATOM 557 CA GLY A 35 -10.685 -5.929 -6.682 1.00 6.29 C ATOM 558 C GLY A 35 -10.875 -4.452 -6.169 1.00 6.93 C ATOM 559 O GLY A 35 -11.722 -3.717 -6.680 1.00 7.41 O ATOM 0 H GLY A 35 -8.642 -6.444 -6.682 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.627 -5.918 -7.770 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.568 -6.510 -6.416 1.00 6.29 H new ATOM 563 N ILE A 36 -10.087 -3.982 -5.150 1.00 5.86 N ATOM 564 CA ILE A 36 -10.292 -2.677 -4.452 1.00 6.07 C ATOM 565 C ILE A 36 -9.805 -1.435 -5.261 1.00 6.36 C ATOM 566 O ILE A 36 -8.622 -1.331 -5.580 1.00 6.18 O ATOM 567 CB ILE A 36 -9.601 -2.704 -3.082 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.040 -3.931 -2.285 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.838 -1.339 -2.446 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.026 -4.248 -1.180 1.00 9.49 C ATOM 0 H ILE A 36 -9.288 -4.505 -4.791 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.370 -2.563 -4.341 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.521 -2.837 -3.138 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.021 -3.754 -1.845 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.139 -4.788 -2.951 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.364 -1.307 -1.465 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.411 -0.563 -3.081 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.909 -1.170 -2.337 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.357 -5.125 -0.624 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.052 -4.447 -1.626 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.948 -3.397 -0.503 1.00 9.49 H new ATOM 582 N PRO A 37 -10.571 -0.379 -5.506 1.00 8.65 N ATOM 583 CA PRO A 37 -10.071 0.857 -6.118 1.00 9.18 C ATOM 584 C PRO A 37 -8.925 1.551 -5.370 1.00 9.85 C ATOM 585 O PRO A 37 -9.063 1.776 -4.182 1.00 8.51 O ATOM 586 CB PRO A 37 -11.305 1.766 -6.217 1.00 11.42 C ATOM 587 CG PRO A 37 -12.512 0.863 -6.103 1.00 9.27 C ATOM 588 CD PRO A 37 -12.022 -0.282 -5.246 1.00 8.33 C ATOM 0 HA PRO A 37 -9.616 0.626 -7.081 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.302 2.512 -5.423 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.313 2.308 -7.163 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.355 1.377 -5.641 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.847 0.517 -7.081 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.220 -0.094 -4.191 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.530 -1.211 -5.505 1.00 8.33 H new ATOM 596 N PRO A 38 -7.877 1.922 -6.004 1.00 8.71 N ATOM 597 CA PRO A 38 -6.806 2.686 -5.396 1.00 9.08 C ATOM 598 C PRO A 38 -7.271 3.982 -4.748 1.00 9.28 C ATOM 599 O PRO A 38 -6.688 4.344 -3.722 1.00 6.50 O ATOM 600 CB PRO A 38 -5.839 2.996 -6.603 1.00 10.31 C ATOM 601 CG PRO A 38 -5.994 1.751 -7.508 1.00 10.81 C ATOM 602 CD PRO A 38 -7.503 1.508 -7.392 1.00 12.00 C ATOM 0 HA PRO A 38 -6.343 2.127 -4.582 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.125 3.910 -7.123 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.809 3.127 -6.271 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.683 1.943 -8.535 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.409 0.903 -7.151 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.051 2.089 -8.134 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.745 0.459 -7.566 1.00 12.00 H new ATOM 610 N ASP A 39 -8.356 4.675 -5.255 1.00 11.20 N ATOM 611 CA ASP A 39 -8.956 5.808 -4.521 1.00 14.96 C ATOM 612 C ASP A 39 -9.698 5.391 -3.180 1.00 13.99 C ATOM 613 O ASP A 39 -9.632 6.195 -2.262 1.00 13.75 O ATOM 614 CB ASP A 39 -9.915 6.625 -5.446 1.00 24.16 C ATOM 615 CG ASP A 39 -9.041 7.539 -6.300 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.595 8.548 -5.743 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.826 7.289 -7.530 1.00 34.22 O ATOM 0 H ASP A 39 -8.806 4.461 -6.145 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.119 6.437 -4.218 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.505 5.958 -6.075 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.619 7.209 -4.852 1.00 24.16 H new ATOM 622 N GLN A 40 -10.282 4.214 -3.024 1.00 11.60 N ATOM 623 CA GLN A 40 -10.793 3.769 -1.727 1.00 10.76 C ATOM 624 C GLN A 40 -9.742 3.500 -0.637 1.00 8.01 C ATOM 625 O GLN A 40 -9.879 3.815 0.531 1.00 8.96 O ATOM 626 CB GLN A 40 -11.668 2.515 -1.923 1.00 11.14 C ATOM 627 CG GLN A 40 -12.502 2.014 -0.727 1.00 14.85 C ATOM 628 CD GLN A 40 -13.409 0.853 -1.172 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.266 -0.269 -0.632 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.403 1.079 -2.050 1.00 18.16 N ATOM 0 H GLN A 40 -10.417 3.543 -3.780 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.368 4.615 -1.350 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.353 2.713 -2.747 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.016 1.700 -2.239 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.842 1.685 0.075 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.107 2.828 -0.328 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.504 1.998 -2.480 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.055 0.331 -2.286 1.00 18.16 H new ATOM 639 N GLN A 41 -8.628 2.919 -1.081 1.00 6.52 N ATOM 640 CA GLN A 41 -7.435 2.563 -0.428 1.00 3.87 C ATOM 641 C GLN A 41 -6.695 3.727 0.238 1.00 4.79 C ATOM 642 O GLN A 41 -6.366 4.767 -0.441 1.00 6.34 O ATOM 643 CB GLN A 41 -6.386 1.826 -1.388 1.00 4.20 C ATOM 644 CG GLN A 41 -6.874 0.486 -1.931 1.00 3.20 C ATOM 645 CD GLN A 41 -5.876 -0.400 -2.738 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.744 -0.485 -2.362 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.368 -0.859 -3.941 1.00 7.13 N ATOM 0 H GLN A 41 -8.569 2.661 -2.066 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.791 1.883 0.346 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.153 2.483 -2.226 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.457 1.667 -0.840 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.231 -0.103 -1.086 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.735 0.682 -2.570 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.355 -0.737 -4.168 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.745 -1.321 -4.604 1.00 7.13 H new ATOM 656 N ARG A 42 -6.353 3.623 1.498 1.00 5.73 N ATOM 657 CA ARG A 42 -5.304 4.326 2.244 1.00 6.97 C ATOM 658 C ARG A 42 -4.278 3.296 2.659 1.00 7.15 C ATOM 659 O ARG A 42 -4.664 2.226 3.099 1.00 7.33 O ATOM 660 CB ARG A 42 -5.899 5.084 3.452 1.00 13.23 C ATOM 661 CG ARG A 42 -7.350 5.621 3.387 1.00 21.27 C ATOM 662 CD ARG A 42 -7.614 6.738 2.363 1.00 26.14 C ATOM 663 NE ARG A 42 -8.879 7.419 2.922 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.477 8.394 2.205 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.150 8.733 1.010 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.507 9.021 2.782 1.00 36.39 N ATOM 0 H ARG A 42 -6.851 2.973 2.106 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.827 5.085 1.624 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -5.837 4.420 4.315 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.247 5.934 3.656 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -8.015 4.787 3.163 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.624 5.990 4.375 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.776 7.432 2.296 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.778 6.339 1.362 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.260 7.136 3.825 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.386 8.252 0.534 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.654 9.483 0.537 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.805 8.755 3.720 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.995 9.766 2.284 1.00 36.39 H new ATOM 680 N LEU A 43 -2.978 3.684 2.563 1.00 4.65 N ATOM 681 CA LEU A 43 -1.879 2.760 2.915 1.00 3.51 C ATOM 682 C LEU A 43 -1.144 3.414 4.021 1.00 5.56 C ATOM 683 O LEU A 43 -0.986 4.623 3.989 1.00 4.19 O ATOM 684 CB LEU A 43 -1.011 2.292 1.745 1.00 3.74 C ATOM 685 CG LEU A 43 -1.762 1.407 0.718 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.904 0.891 -0.447 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.547 0.233 1.284 1.00 6.41 C ATOM 0 H LEU A 43 -2.676 4.607 2.252 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.283 1.800 3.237 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.610 3.166 1.232 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.161 1.734 2.137 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.479 2.137 0.342 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.519 0.282 -1.110 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.498 1.737 -1.003 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.085 0.287 -0.056 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.028 -0.310 0.470 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.869 -0.435 1.815 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.307 0.602 1.973 1.00 6.41 H new ATOM 699 N ILE A 44 -0.743 2.553 5.000 1.00 4.58 N ATOM 700 CA ILE A 44 -0.127 2.966 6.266 1.00 5.55 C ATOM 701 C ILE A 44 1.175 2.234 6.567 1.00 5.46 C ATOM 702 O ILE A 44 1.234 1.039 6.560 1.00 6.04 O ATOM 703 CB ILE A 44 -1.065 2.860 7.486 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.249 3.814 7.262 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.271 3.272 8.774 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.326 3.914 8.331 1.00 13.90 C ATOM 0 H ILE A 44 -0.846 1.542 4.917 1.00 4.58 H new ATOM 0 HA ILE A 44 0.093 4.021 6.106 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.433 1.841 7.609 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.842 4.814 7.110 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.735 3.523 6.331 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.925 3.201 9.643 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.581 2.605 8.905 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.084 4.297 8.670 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.086 4.629 8.016 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.786 2.937 8.477 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.879 4.248 9.268 1.00 13.90 H new ATOM 718 N PHE A 45 2.312 2.932 6.758 1.00 6.75 N ATOM 719 CA PHE A 45 3.563 2.263 7.139 1.00 4.70 C ATOM 720 C PHE A 45 4.157 3.113 8.259 1.00 6.34 C ATOM 721 O PHE A 45 4.324 4.297 8.111 1.00 5.45 O ATOM 722 CB PHE A 45 4.456 2.072 5.840 1.00 5.51 C ATOM 723 CG PHE A 45 5.814 1.464 6.179 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.997 0.196 6.687 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.969 2.237 5.854 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.324 -0.304 6.931 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.224 1.773 6.038 1.00 6.64 C ATOM 728 CZ PHE A 45 8.428 0.483 6.581 1.00 6.84 C ATOM 0 H PHE A 45 2.386 3.944 6.656 1.00 6.75 H new ATOM 0 HA PHE A 45 3.450 1.251 7.529 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.935 1.429 5.131 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.599 3.036 5.351 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.140 -0.425 6.903 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.835 3.228 5.446 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.467 -1.276 7.379 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.071 2.387 5.771 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.430 0.107 6.725 1.00 6.84 H new ATOM 738 N ALA A 46 4.536 2.470 9.354 1.00 6.53 N ATOM 739 CA ALA A 46 5.334 3.053 10.450 1.00 7.15 C ATOM 740 C ALA A 46 4.702 4.229 11.161 1.00 9.00 C ATOM 741 O ALA A 46 5.333 5.184 11.640 1.00 11.15 O ATOM 742 CB ALA A 46 6.770 3.320 9.997 1.00 8.99 C ATOM 0 H ALA A 46 4.293 1.493 9.520 1.00 6.53 H new ATOM 0 HA ALA A 46 5.361 2.291 11.229 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.338 3.750 10.822 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.233 2.384 9.686 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.764 4.017 9.159 1.00 8.99 H new ATOM 748 N GLY A 47 3.377 4.077 11.371 1.00 9.35 N ATOM 749 CA GLY A 47 2.560 5.123 11.880 1.00 11.68 C ATOM 750 C GLY A 47 2.332 6.259 10.897 1.00 11.14 C ATOM 751 O GLY A 47 1.879 7.277 11.320 1.00 13.93 O ATOM 0 H GLY A 47 2.872 3.211 11.182 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.595 4.708 12.171 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.020 5.524 12.783 1.00 11.68 H new ATOM 755 N LYS A 48 2.608 6.163 9.614 1.00 10.47 N ATOM 756 CA LYS A 48 2.414 7.176 8.610 1.00 8.82 C ATOM 757 C LYS A 48 1.592 6.692 7.481 1.00 7.68 C ATOM 758 O LYS A 48 1.875 5.633 6.909 1.00 6.47 O ATOM 759 CB LYS A 48 3.825 7.589 8.026 1.00 9.74 C ATOM 760 CG LYS A 48 4.871 8.065 9.133 1.00 14.14 C ATOM 761 CD LYS A 48 6.142 8.625 8.570 1.00 16.32 C ATOM 762 CE LYS A 48 7.124 7.461 8.194 1.00 20.04 C ATOM 763 NZ LYS A 48 8.299 8.100 7.504 1.00 23.92 N ATOM 0 H LYS A 48 3.003 5.309 9.221 1.00 10.47 H new ATOM 0 HA LYS A 48 1.902 8.014 9.084 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.245 6.741 7.485 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.686 8.392 7.302 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.400 8.821 9.762 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.113 7.220 9.777 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.924 9.227 7.688 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.611 9.286 9.299 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.444 6.920 9.085 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.636 6.738 7.540 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.984 7.366 7.233 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.972 8.600 6.653 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.755 8.777 8.149 1.00 23.92 H new ATOM 777 N GLN A 49 0.455 7.427 7.168 1.00 8.89 N ATOM 778 CA GLN A 49 -0.255 7.210 5.903 1.00 7.18 C ATOM 779 C GLN A 49 0.608 7.667 4.682 1.00 8.23 C ATOM 780 O GLN A 49 1.326 8.676 4.716 1.00 9.70 O ATOM 781 CB GLN A 49 -1.625 7.863 6.005 1.00 11.67 C ATOM 782 CG GLN A 49 -2.605 7.437 4.938 1.00 15.82 C ATOM 783 CD GLN A 49 -3.741 8.465 4.969 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.700 8.408 5.793 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.720 9.356 3.953 1.00 20.67 N ATOM 0 H GLN A 49 0.047 8.142 7.770 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.420 6.148 5.722 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.050 7.635 6.982 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.502 8.945 5.956 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.128 7.413 3.958 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.982 6.433 5.134 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.931 9.374 3.307 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.493 10.010 3.832 1.00 20.67 H new ATOM 794 N LEU A 50 0.601 6.917 3.599 1.00 6.51 N ATOM 795 CA LEU A 50 1.389 7.057 2.419 1.00 7.41 C ATOM 796 C LEU A 50 0.678 7.760 1.318 1.00 8.27 C ATOM 797 O LEU A 50 -0.425 7.424 0.926 1.00 8.34 O ATOM 798 CB LEU A 50 1.815 5.628 1.925 1.00 7.13 C ATOM 799 CG LEU A 50 2.415 4.765 3.063 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.808 3.411 2.511 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.567 5.561 3.714 1.00 9.11 C ATOM 0 H LEU A 50 -0.026 6.115 3.530 1.00 6.51 H new ATOM 0 HA LEU A 50 2.255 7.667 2.678 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.948 5.118 1.505 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.547 5.727 1.123 1.00 7.13 H new ATOM 0 HG LEU A 50 1.694 4.557 3.853 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.231 2.801 3.310 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.927 2.915 2.103 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.549 3.541 1.723 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.006 4.973 4.520 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.329 5.776 2.965 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.180 6.497 4.117 1.00 9.11 H new ATOM 813 N GLU A 51 1.265 8.810 0.746 1.00 9.43 N ATOM 814 CA GLU A 51 0.648 9.481 -0.416 1.00 11.90 C ATOM 815 C GLU A 51 0.843 8.726 -1.735 1.00 11.49 C ATOM 816 O GLU A 51 1.928 8.322 -2.044 1.00 9.88 O ATOM 817 CB GLU A 51 1.063 11.024 -0.565 1.00 16.56 C ATOM 818 CG GLU A 51 -0.085 11.873 -1.317 1.00 26.06 C ATOM 819 CD GLU A 51 0.306 13.285 -1.572 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.465 13.628 -1.495 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.569 14.155 -1.890 1.00 32.13 O ATOM 0 H GLU A 51 2.149 9.214 1.054 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.419 9.462 -0.194 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.245 11.450 0.422 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.997 11.099 -1.122 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.322 11.391 -2.265 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.994 11.857 -0.715 1.00 26.06 H new ATOM 828 N ASP A 52 -0.223 8.594 -2.501 1.00 12.71 N ATOM 829 CA ASP A 52 -0.321 7.975 -3.783 1.00 16.56 C ATOM 830 C ASP A 52 0.793 8.182 -4.817 1.00 15.83 C ATOM 831 O ASP A 52 1.320 7.240 -5.356 1.00 17.21 O ATOM 832 CB ASP A 52 -1.682 8.457 -4.401 1.00 21.05 C ATOM 833 CG ASP A 52 -2.853 8.102 -3.497 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.301 6.917 -3.550 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.242 8.933 -2.628 1.00 25.82 O ATOM 0 H ASP A 52 -1.126 8.959 -2.198 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.234 6.908 -3.577 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.652 9.536 -4.556 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.823 7.998 -5.380 1.00 21.05 H new ATOM 840 N GLY A 53 1.242 9.412 -5.040 1.00 15.00 N ATOM 841 CA GLY A 53 2.186 9.765 -6.128 1.00 11.77 C ATOM 842 C GLY A 53 3.651 9.563 -5.790 1.00 11.10 C ATOM 843 O GLY A 53 4.576 9.841 -6.532 1.00 11.25 O ATOM 0 H GLY A 53 0.965 10.212 -4.471 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.945 9.168 -7.007 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.031 10.809 -6.400 1.00 11.77 H new ATOM 847 N ARG A 54 4.000 9.128 -4.596 1.00 8.53 N ATOM 848 CA ARG A 54 5.363 9.076 -4.052 1.00 9.05 C ATOM 849 C ARG A 54 5.851 7.634 -4.170 1.00 8.96 C ATOM 850 O ARG A 54 5.082 6.718 -4.536 1.00 11.60 O ATOM 851 CB ARG A 54 5.281 9.457 -2.617 1.00 7.97 C ATOM 852 CG ARG A 54 4.542 10.832 -2.453 1.00 9.62 C ATOM 853 CD ARG A 54 4.655 11.464 -1.060 1.00 12.20 C ATOM 854 NE ARG A 54 4.025 12.772 -1.288 1.00 18.23 N ATOM 855 CZ ARG A 54 4.642 13.826 -1.911 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.932 13.777 -2.315 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.851 14.870 -2.152 1.00 23.38 N ATOM 0 H ARG A 54 3.308 8.779 -3.933 1.00 8.53 H new ATOM 0 HA ARG A 54 6.042 9.744 -4.581 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.751 8.684 -2.060 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.284 9.524 -2.195 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.941 11.532 -3.187 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.487 10.691 -2.688 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.132 10.882 -0.301 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.691 11.557 -0.733 1.00 12.20 H new ATOM 0 HE ARG A 54 3.068 12.904 -0.962 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.483 12.933 -2.159 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.353 14.584 -2.775 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.869 14.841 -1.876 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.227 15.699 -2.613 1.00 23.38 H new ATOM 871 N THR A 55 7.145 7.427 -3.897 1.00 9.05 N ATOM 872 CA THR A 55 7.803 6.069 -4.078 1.00 9.03 C ATOM 873 C THR A 55 7.968 5.379 -2.795 1.00 8.15 C ATOM 874 O THR A 55 8.113 5.954 -1.732 1.00 5.91 O ATOM 875 CB THR A 55 9.153 6.070 -4.849 1.00 11.15 C ATOM 876 OG1 THR A 55 10.216 6.640 -4.143 1.00 11.95 O ATOM 877 CG2 THR A 55 8.941 6.793 -6.222 1.00 11.71 C ATOM 0 H THR A 55 7.774 8.153 -3.553 1.00 9.05 H new ATOM 0 HA THR A 55 7.103 5.528 -4.715 1.00 9.03 H new ATOM 0 HB THR A 55 9.444 5.030 -4.998 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.957 6.001 -4.095 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.879 6.803 -6.777 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.184 6.263 -6.799 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.612 7.817 -6.047 1.00 11.71 H new ATOM 885 N LEU A 56 8.121 4.021 -2.918 1.00 6.91 N ATOM 886 CA LEU A 56 8.483 3.148 -1.783 1.00 8.29 C ATOM 887 C LEU A 56 9.888 3.466 -1.188 1.00 8.05 C ATOM 888 O LEU A 56 9.948 3.725 0.081 1.00 10.17 O ATOM 889 CB LEU A 56 8.531 1.686 -2.276 1.00 6.60 C ATOM 890 CG LEU A 56 7.209 0.962 -2.230 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.141 1.507 -3.196 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.373 -0.548 -2.349 1.00 8.64 C ATOM 0 H LEU A 56 7.996 3.521 -3.798 1.00 6.91 H new ATOM 0 HA LEU A 56 7.732 3.314 -1.011 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.901 1.675 -3.301 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.252 1.136 -1.671 1.00 6.60 H new ATOM 0 HG LEU A 56 6.816 1.174 -1.236 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.225 0.925 -3.092 1.00 9.85 H new ATOM 0 HD12 LEU A 56 5.936 2.551 -2.960 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.505 1.432 -4.221 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.393 -1.025 -2.311 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.856 -0.788 -3.296 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.987 -0.913 -1.526 1.00 8.64 H new ATOM 904 N SER A 57 10.932 3.706 -1.998 1.00 8.92 N ATOM 905 CA SER A 57 12.184 4.284 -1.515 1.00 9.00 C ATOM 906 C SER A 57 12.114 5.630 -0.802 1.00 9.44 C ATOM 907 O SER A 57 12.894 5.824 0.162 1.00 10.91 O ATOM 908 CB SER A 57 13.151 4.456 -2.732 1.00 10.32 C ATOM 909 OG SER A 57 12.482 5.074 -3.837 1.00 13.59 O ATOM 0 H SER A 57 10.927 3.504 -2.998 1.00 8.92 H new ATOM 0 HA SER A 57 12.521 3.577 -0.756 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.008 5.061 -2.437 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.537 3.483 -3.035 1.00 10.32 H new ATOM 0 HG SER A 57 13.108 5.172 -4.585 1.00 13.59 H new ATOM 915 N ASP A 58 11.183 6.572 -1.185 1.00 9.11 N ATOM 916 CA ASP A 58 11.155 7.850 -0.458 1.00 7.91 C ATOM 917 C ASP A 58 10.444 7.814 0.891 1.00 9.12 C ATOM 918 O ASP A 58 10.522 8.698 1.757 1.00 8.61 O ATOM 919 CB ASP A 58 10.680 9.017 -1.318 1.00 8.41 C ATOM 920 CG ASP A 58 11.024 10.411 -0.784 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.163 10.807 -0.632 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.056 11.126 -0.427 1.00 11.70 O ATOM 0 H ASP A 58 10.501 6.467 -1.936 1.00 9.11 H new ATOM 0 HA ASP A 58 12.203 8.026 -0.218 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.111 8.911 -2.313 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.598 8.947 -1.430 1.00 8.41 H new ATOM 927 N TYR A 59 9.768 6.685 1.166 1.00 7.97 N ATOM 928 CA TYR A 59 9.012 6.422 2.397 1.00 8.45 C ATOM 929 C TYR A 59 9.726 5.355 3.210 1.00 10.98 C ATOM 930 O TYR A 59 9.260 4.894 4.250 1.00 12.95 O ATOM 931 CB TYR A 59 7.594 5.836 1.956 1.00 7.94 C ATOM 932 CG TYR A 59 6.634 7.017 1.894 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.429 7.838 3.062 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.845 7.210 0.722 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.358 8.690 3.089 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.919 8.240 0.787 1.00 6.52 C ATOM 937 CZ TYR A 59 4.638 8.938 1.923 1.00 6.76 C ATOM 938 OH TYR A 59 3.715 9.984 1.956 1.00 7.63 O ATOM 0 H TYR A 59 9.734 5.904 0.511 1.00 7.97 H new ATOM 0 HA TYR A 59 8.913 7.332 2.989 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.664 5.342 0.987 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.244 5.090 2.670 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.108 7.782 3.900 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.961 6.595 -0.158 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.072 9.169 4.013 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.389 8.505 -0.116 1.00 6.52 H new ATOM 0 HH TYR A 59 4.191 10.839 2.003 1.00 7.63 H new ATOM 948 N ASN A 60 10.954 4.940 2.698 1.00 12.38 N ATOM 949 CA ASN A 60 11.942 4.023 3.287 1.00 13.94 C ATOM 950 C ASN A 60 11.481 2.557 3.272 1.00 14.16 C ATOM 951 O ASN A 60 12.030 1.736 3.971 1.00 14.26 O ATOM 952 CB ASN A 60 12.374 4.468 4.706 1.00 19.23 C ATOM 953 CG ASN A 60 13.052 5.811 4.714 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.219 5.831 4.426 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.345 6.896 4.997 1.00 24.09 N ATOM 0 H ASN A 60 11.272 5.283 1.792 1.00 12.38 H new ATOM 0 HA ASN A 60 12.821 4.078 2.645 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.498 4.505 5.353 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.049 3.723 5.126 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.789 7.814 4.977 1.00 24.09 H new ATOM 0 HD22 ASN A 60 11.356 6.813 5.234 1.00 24.09 H new ATOM 962 N ILE A 61 10.448 2.209 2.525 1.00 11.08 N ATOM 963 CA ILE A 61 10.013 0.864 2.382 1.00 11.78 C ATOM 964 C ILE A 61 11.033 -0.011 1.754 1.00 13.74 C ATOM 965 O ILE A 61 11.488 0.226 0.622 1.00 14.60 O ATOM 966 CB ILE A 61 8.686 0.820 1.620 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.557 1.622 2.295 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.127 -0.621 1.344 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.268 1.816 1.461 1.00 11.42 C ATOM 0 H ILE A 61 9.889 2.880 1.998 1.00 11.08 H new ATOM 0 HA ILE A 61 9.858 0.463 3.384 1.00 11.78 H new ATOM 0 HB ILE A 61 8.963 1.280 0.671 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.291 1.123 3.227 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.946 2.605 2.560 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.185 -0.548 0.800 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.847 -1.183 0.749 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.960 -1.134 2.291 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.545 2.394 2.037 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.507 2.348 0.540 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.842 0.843 1.217 1.00 11.42 H new ATOM 981 N GLN A 62 11.523 -0.954 2.586 1.00 13.97 N ATOM 982 CA GLN A 62 12.594 -1.831 2.242 1.00 15.52 C ATOM 983 C GLN A 62 12.043 -3.242 2.168 1.00 13.94 C ATOM 984 O GLN A 62 10.880 -3.504 2.346 1.00 12.15 O ATOM 985 CB GLN A 62 13.745 -1.711 3.360 1.00 19.53 C ATOM 986 CG GLN A 62 13.298 -1.996 4.826 1.00 26.38 C ATOM 987 CD GLN A 62 14.513 -2.421 5.658 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.681 -2.262 5.296 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.222 -2.936 6.846 1.00 32.71 N ATOM 0 H GLN A 62 11.159 -1.107 3.526 1.00 13.97 H new ATOM 0 HA GLN A 62 13.028 -1.569 1.277 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.548 -2.402 3.104 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.164 -0.706 3.317 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.842 -1.105 5.258 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.541 -2.781 4.841 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.248 -3.058 7.124 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.972 -3.209 7.481 1.00 32.71 H new ATOM 998 N LYS A 63 12.865 -4.245 1.901 1.00 11.73 N ATOM 999 CA LYS A 63 12.493 -5.648 2.017 1.00 11.97 C ATOM 1000 C LYS A 63 11.888 -6.053 3.338 1.00 10.41 C ATOM 1001 O LYS A 63 12.268 -5.534 4.368 1.00 9.59 O ATOM 1002 CB LYS A 63 13.744 -6.558 1.699 1.00 13.73 C ATOM 1003 CG LYS A 63 14.840 -6.546 2.826 1.00 16.98 C ATOM 1004 CD LYS A 63 16.142 -7.193 2.345 1.00 20.19 C ATOM 1005 CE LYS A 63 17.176 -7.401 3.463 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.848 -8.618 4.291 1.00 25.97 N ATOM 0 H LYS A 63 13.827 -4.105 1.592 1.00 11.73 H new ATOM 0 HA LYS A 63 11.698 -5.794 1.286 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.406 -7.583 1.544 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.194 -6.226 0.763 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.035 -5.519 3.136 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.469 -7.078 3.702 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.913 -8.157 1.890 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.582 -6.570 1.566 1.00 20.19 H new ATOM 0 HE2 LYS A 63 18.169 -7.511 3.027 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.205 -6.519 4.103 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.563 -8.733 5.037 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.910 -8.500 4.725 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.844 -9.461 3.682 1.00 25.97 H new ATOM 1020 N GLU A 64 10.881 -6.994 3.247 1.00 10.04 N ATOM 1021 CA GLU A 64 10.183 -7.688 4.277 1.00 10.94 C ATOM 1022 C GLU A 64 9.327 -6.700 5.074 1.00 9.74 C ATOM 1023 O GLU A 64 9.044 -6.900 6.285 1.00 9.42 O ATOM 1024 CB GLU A 64 10.992 -8.752 5.032 1.00 18.31 C ATOM 1025 CG GLU A 64 11.540 -9.829 4.078 1.00 24.16 C ATOM 1026 CD GLU A 64 12.237 -10.928 4.894 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.215 -10.559 5.597 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.647 -12.060 4.946 1.00 31.72 O ATOM 0 H GLU A 64 10.539 -7.280 2.330 1.00 10.04 H new ATOM 0 HA GLU A 64 9.467 -8.375 3.825 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.819 -8.276 5.558 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.362 -9.221 5.788 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.728 -10.257 3.490 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.242 -9.383 3.374 1.00 24.16 H new ATOM 1035 N SER A 65 8.918 -5.606 4.416 1.00 6.85 N ATOM 1036 CA SER A 65 8.310 -4.495 5.166 1.00 6.90 C ATOM 1037 C SER A 65 6.876 -4.637 5.268 1.00 4.72 C ATOM 1038 O SER A 65 6.217 -4.948 4.329 1.00 3.91 O ATOM 1039 CB SER A 65 8.505 -3.119 4.436 1.00 7.28 C ATOM 1040 OG SER A 65 9.862 -2.795 4.562 1.00 10.56 O ATOM 0 H SER A 65 8.991 -5.466 3.408 1.00 6.85 H new ATOM 0 HA SER A 65 8.800 -4.520 6.139 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.219 -3.192 3.387 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.878 -2.349 4.885 1.00 7.28 H new ATOM 0 HG SER A 65 10.388 -3.343 3.943 1.00 10.56 H new ATOM 1046 N THR A 66 6.359 -4.389 6.503 1.00 4.48 N ATOM 1047 CA THR A 66 4.945 -4.543 6.756 1.00 3.80 C ATOM 1048 C THR A 66 4.147 -3.298 6.465 1.00 4.60 C ATOM 1049 O THR A 66 3.984 -2.434 7.278 1.00 5.33 O ATOM 1050 CB THR A 66 4.602 -5.026 8.123 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.180 -6.320 8.356 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.096 -5.303 8.334 1.00 3.40 C ATOM 0 H THR A 66 6.908 -4.089 7.308 1.00 4.48 H new ATOM 0 HA THR A 66 4.664 -5.325 6.050 1.00 3.80 H new ATOM 0 HB THR A 66 4.962 -4.230 8.775 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.948 -6.624 9.258 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.929 -5.651 9.353 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.530 -4.386 8.166 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.765 -6.067 7.631 1.00 3.40 H new ATOM 1060 N LEU A 67 3.458 -3.172 5.294 1.00 4.17 N ATOM 1061 CA LEU A 67 2.407 -2.126 5.154 1.00 3.85 C ATOM 1062 C LEU A 67 1.077 -2.517 5.847 1.00 3.80 C ATOM 1063 O LEU A 67 0.826 -3.689 6.204 1.00 5.54 O ATOM 1064 CB LEU A 67 2.104 -1.905 3.650 1.00 7.18 C ATOM 1065 CG LEU A 67 3.338 -1.655 2.736 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.803 -1.487 1.280 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.160 -0.455 3.143 1.00 11.66 C ATOM 0 H LEU A 67 3.603 -3.754 4.469 1.00 4.17 H new ATOM 0 HA LEU A 67 2.793 -1.225 5.630 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.570 -2.778 3.275 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.429 -1.054 3.557 1.00 7.18 H new ATOM 0 HG LEU A 67 4.016 -2.504 2.823 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.639 -1.309 0.603 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.279 -2.394 0.978 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.117 -0.641 1.240 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.003 -0.343 2.461 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.540 0.441 3.104 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.531 -0.596 4.158 1.00 11.66 H new ATOM 1079 N HIS A 68 0.227 -1.452 6.151 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.077 -1.624 6.705 1.00 4.17 C ATOM 1081 C HIS A 68 -2.090 -1.019 5.757 1.00 5.32 C ATOM 1082 O HIS A 68 -1.814 0.003 5.172 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.192 -1.075 8.077 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.187 -1.786 9.019 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.111 -1.392 9.213 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.382 -2.848 9.864 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.713 -2.273 10.026 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.836 -3.137 10.518 1.00 16.30 N ATOM 0 H HIS A 68 0.480 -0.476 5.998 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.277 -2.690 6.811 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.996 -0.003 8.066 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.208 -1.210 8.447 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.313 -3.376 10.006 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.770 -2.278 10.250 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.005 -3.858 11.220 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.296 -1.569 5.525 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.185 -1.159 4.568 1.00 3.97 C ATOM 1098 C LEU A 69 -5.509 -0.792 5.167 1.00 5.07 C ATOM 1099 O LEU A 69 -6.036 -1.585 5.958 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.328 -2.324 3.580 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.251 -2.057 2.311 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.550 -2.776 1.136 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.708 -2.480 2.622 1.00 9.96 C ATOM 0 H LEU A 69 -3.642 -2.360 6.068 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.824 -0.261 4.066 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.334 -2.600 3.229 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.726 -3.184 4.119 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.358 -1.008 2.036 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.131 -2.635 0.225 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -3.552 -2.360 0.998 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.472 -3.841 1.356 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.335 -2.295 1.750 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.734 -3.541 2.869 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.082 -1.902 3.467 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.989 0.417 4.817 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.295 0.952 5.299 1.00 6.26 C ATOM 1117 C VAL A 70 -8.150 1.447 4.156 1.00 9.22 C ATOM 1118 O VAL A 70 -7.651 1.937 3.184 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.068 2.094 6.311 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.356 2.988 6.556 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.587 1.534 7.682 1.00 8.54 C ATOM 0 H VAL A 70 -5.491 1.054 4.195 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.823 0.133 5.788 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.301 2.727 5.864 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.124 3.771 7.278 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.667 3.443 5.616 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.163 2.365 6.943 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.434 2.359 8.378 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.340 0.856 8.083 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.649 0.995 7.546 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.500 1.284 4.223 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.418 1.581 3.257 1.00 16.06 C ATOM 1133 C LEU A 71 -11.448 2.559 3.631 1.00 18.09 C ATOM 1134 O LEU A 71 -12.057 2.492 4.668 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.152 0.271 2.918 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.216 -0.878 2.419 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.028 -2.133 2.176 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.459 -0.472 1.101 1.00 19.57 C ATOM 0 H LEU A 71 -9.942 0.902 5.059 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.858 2.027 2.435 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.688 -0.071 3.803 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.899 0.474 2.151 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.471 -1.065 3.193 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.371 -2.930 1.829 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.511 -2.439 3.104 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.788 -1.934 1.420 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.817 -1.293 0.782 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.184 -0.253 0.317 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.850 0.412 1.289 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.612 3.492 2.714 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.743 4.438 2.777 1.00 25.83 C ATOM 1152 C ARG A 72 -14.162 3.784 2.710 1.00 27.74 C ATOM 1153 O ARG A 72 -14.464 2.701 2.160 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.550 5.437 1.599 1.00 28.49 C ATOM 1155 CG ARG A 72 -13.270 6.838 1.798 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.992 7.822 0.670 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.840 9.059 0.939 1.00 35.08 N ATOM 1158 CZ ARG A 72 -13.891 10.185 0.193 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -13.210 10.293 -0.945 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -14.689 11.167 0.600 1.00 35.02 N ATOM 0 H ARG A 72 -10.990 3.627 1.917 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.723 4.922 3.754 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.483 5.608 1.456 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.924 4.977 0.684 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -14.346 6.679 1.875 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.944 7.276 2.742 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.934 8.080 0.635 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -13.245 7.384 -0.295 1.00 34.05 H new ATOM 0 HE ARG A 72 -14.432 9.035 1.770 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -12.634 9.516 -1.271 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -13.264 11.152 -1.492 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -15.239 11.057 1.452 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -14.751 12.030 0.060 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.126 4.484 3.413 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.518 4.019 3.588 1.00 30.76 C ATOM 1176 C LEU A 73 -17.418 4.794 2.680 1.00 32.18 C ATOM 1177 O LEU A 73 -17.185 5.872 2.147 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.005 4.222 5.074 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.140 3.541 6.133 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.717 3.923 7.545 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.121 2.012 5.909 1.00 29.11 C ATOM 0 H LEU A 73 -14.939 5.380 3.864 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.552 2.956 3.349 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.040 5.290 5.287 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.024 3.846 5.162 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.106 3.879 6.066 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.118 3.450 8.323 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.685 5.005 7.670 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.748 3.579 7.622 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.501 1.540 6.671 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.137 1.622 5.975 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.712 1.794 4.922 1.00 29.11 H new ATOM 1193 N ARG A 74 -18.564 4.149 2.404 1.00 33.82 N ATOM 1194 CA ARG A 74 -19.699 4.794 1.738 1.00 35.33 C ATOM 1195 C ARG A 74 -20.252 5.891 2.526 1.00 36.22 C ATOM 1196 O ARG A 74 -20.560 5.725 3.700 1.00 36.70 O ATOM 1197 CB ARG A 74 -20.743 3.721 1.360 1.00 36.91 C ATOM 1198 CG ARG A 74 -20.250 2.581 0.455 1.00 38.62 C ATOM 1199 CD ARG A 74 -21.411 1.843 -0.268 1.00 39.75 C ATOM 1200 NE ARG A 74 -20.861 0.865 -1.318 1.00 41.13 N ATOM 1201 CZ ARG A 74 -20.388 -0.335 -0.963 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -20.475 -0.780 0.308 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -19.816 -1.157 -1.864 1.00 41.93 N ATOM 0 H ARG A 74 -18.726 3.169 2.637 1.00 33.82 H new ATOM 0 HA ARG A 74 -19.354 5.265 0.817 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -21.133 3.284 2.279 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -21.578 4.216 0.863 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.563 2.985 -0.289 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.687 1.865 1.054 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -22.014 1.301 0.461 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -22.067 2.569 -0.748 1.00 39.75 H new ATOM 0 HE ARG A 74 -20.856 1.135 -2.302 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -20.909 -0.197 1.024 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -20.107 -1.699 0.553 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -19.737 -0.869 -2.839 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.462 -2.068 -1.571 1.00 41.93 H new ATOM 1217 N GLY A 75 -20.331 7.118 1.910 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.792 8.339 2.596 1.00 36.07 C ATOM 1219 C GLY A 75 -19.795 9.088 3.347 1.00 36.16 C ATOM 1220 O GLY A 75 -20.201 10.128 3.951 1.00 36.26 O ATOM 0 H GLY A 75 -20.076 7.269 0.934 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.225 9.005 1.849 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.594 8.062 3.280 1.00 36.07 H new ATOM 1224 N GLY A 76 -18.579 8.618 3.349 1.00 36.05 N ATOM 1225 CA GLY A 76 -17.463 9.083 4.118 1.00 36.19 C ATOM 1226 C GLY A 76 -16.291 9.401 3.207 1.00 36.20 C ATOM 1227 O GLY A 76 -15.099 8.961 3.376 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.510 10.272 2.341 1.00 0.00 O ATOM 0 H GLY A 76 -18.323 7.827 2.758 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.746 9.972 4.681 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -17.172 8.324 4.845 1.00 36.19 H new TER 1232 GLY A 76