USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 122:sc= 1.09 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.928 USER MOD Set 2.1: A 22 THR OG1 : rot -170:sc= 0.579 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.76 K(o=1.3,f=0.4) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 163:sc= 1.2 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 1.1 USER MOD Set 4.1: A 7 THR OG1 : rot 180:sc= 0.0925 USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0065 (180deg=-0.415) USER MOD Single : A 1 MET N :NH3+ -161:sc= 2.38 (180deg=2.03) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.31 (180deg=0.284) USER MOD Single : A 14 THR OG1 : rot -75:sc= 0.0805 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.3 (180deg=1.26) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.452 K(o=-0.45,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.248) USER MOD Single : A 40 GLN : amide:sc= -0.0397 X(o=-0.04,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.415 K(o=0.41,f=-3.9!) 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=-0.02) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.134 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 62 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -131:sc=0.000468 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.627 -7.665 -4.815 1.00 9.67 N ATOM 2 CA MET A 1 11.619 -7.522 -3.326 1.00 10.38 C ATOM 3 C MET A 1 10.219 -7.922 -2.799 1.00 9.62 C ATOM 4 O MET A 1 9.174 -7.695 -3.431 1.00 9.62 O ATOM 5 CB MET A 1 12.035 -6.038 -2.945 1.00 13.77 C ATOM 6 CG MET A 1 12.184 -5.742 -1.476 1.00 16.29 C ATOM 7 SD MET A 1 12.495 -3.961 -0.907 1.00 17.17 S ATOM 8 CE MET A 1 10.823 -3.396 -1.310 1.00 16.11 C ATOM 0 H1 MET A 1 12.609 -7.718 -5.153 1.00 9.67 H new ATOM 0 H2 MET A 1 11.121 -8.533 -5.083 1.00 9.67 H new ATOM 0 H3 MET A 1 11.157 -6.843 -5.245 1.00 9.67 H new ATOM 0 HA MET A 1 12.345 -8.184 -2.853 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.981 -5.811 -3.437 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.290 -5.358 -3.357 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.278 -6.089 -0.980 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.006 -6.352 -1.102 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.626 -2.452 -0.802 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.737 -3.253 -2.387 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.098 -4.142 -0.984 1.00 16.11 H new ATOM 20 N GLN A 2 10.206 -8.612 -1.647 1.00 9.27 N ATOM 21 CA GLN A 2 8.908 -8.907 -1.020 1.00 9.07 C ATOM 22 C GLN A 2 8.586 -7.906 0.046 1.00 8.72 C ATOM 23 O GLN A 2 9.402 -7.655 0.916 1.00 8.22 O ATOM 24 CB GLN A 2 9.012 -10.284 -0.275 1.00 14.46 C ATOM 25 CG GLN A 2 7.838 -10.604 0.665 1.00 17.01 C ATOM 26 CD GLN A 2 7.894 -12.022 1.161 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.237 -12.937 0.736 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.677 -12.219 2.251 1.00 19.49 N ATOM 0 H GLN A 2 11.029 -8.959 -1.154 1.00 9.27 H new ATOM 0 HA GLN A 2 8.151 -8.898 -1.805 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.089 -11.077 -1.018 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.936 -10.298 0.304 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.855 -9.921 1.514 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.897 -10.439 0.141 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.238 -11.452 2.621 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.704 -13.134 2.701 1.00 19.49 H new ATOM 37 N ILE A 3 7.272 -7.481 0.044 1.00 5.87 N ATOM 38 CA ILE A 3 6.713 -6.872 1.243 1.00 5.07 C ATOM 39 C ILE A 3 5.406 -7.488 1.562 1.00 4.01 C ATOM 40 O ILE A 3 4.873 -8.265 0.775 1.00 4.61 O ATOM 41 CB ILE A 3 6.441 -5.357 1.242 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.571 -4.895 0.010 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.769 -4.567 1.311 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.422 -3.394 -0.031 1.00 10.83 C ATOM 0 H ILE A 3 6.633 -7.556 -0.748 1.00 5.87 H new ATOM 0 HA ILE A 3 7.513 -7.049 1.962 1.00 5.07 H new ATOM 0 HB ILE A 3 5.854 -5.138 2.134 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.034 -5.241 -0.914 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.586 -5.358 0.065 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.557 -3.498 1.309 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.302 -4.830 2.225 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.386 -4.816 0.447 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.817 -3.112 -0.893 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.935 -3.052 0.882 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.406 -2.933 -0.112 1.00 10.83 H new ATOM 56 N PHE A 4 4.727 -7.172 2.674 1.00 4.55 N ATOM 57 CA PHE A 4 3.439 -7.799 3.003 1.00 4.68 C ATOM 58 C PHE A 4 2.517 -6.610 3.229 1.00 5.30 C ATOM 59 O PHE A 4 2.934 -5.460 3.431 1.00 5.58 O ATOM 60 CB PHE A 4 3.488 -8.548 4.367 1.00 4.83 C ATOM 61 CG PHE A 4 4.547 -9.620 4.437 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.450 -10.623 3.513 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.508 -9.675 5.481 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.278 -11.761 3.598 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.387 -10.762 5.561 1.00 10.61 C ATOM 66 CZ PHE A 4 6.235 -11.818 4.667 1.00 8.90 C ATOM 0 H PHE A 4 5.047 -6.488 3.359 1.00 4.55 H new ATOM 0 HA PHE A 4 3.146 -8.505 2.226 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.665 -7.824 5.162 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.514 -9.000 4.558 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.732 -10.543 2.710 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.561 -8.881 6.211 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.195 -12.565 2.881 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.170 -10.781 6.304 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.850 -12.699 4.780 1.00 8.90 H new ATOM 76 N VAL A 5 1.186 -6.865 3.235 1.00 4.44 N ATOM 77 CA VAL A 5 0.092 -5.964 3.574 1.00 3.87 C ATOM 78 C VAL A 5 -0.828 -6.629 4.544 1.00 4.93 C ATOM 79 O VAL A 5 -1.201 -7.756 4.394 1.00 6.84 O ATOM 80 CB VAL A 5 -0.708 -5.417 2.319 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.921 -4.571 2.782 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.253 -4.694 1.392 1.00 9.13 C ATOM 0 H VAL A 5 0.836 -7.788 2.979 1.00 4.44 H new ATOM 0 HA VAL A 5 0.545 -5.085 4.032 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.136 -6.235 1.740 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.461 -4.202 1.910 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.586 -5.188 3.386 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.570 -3.727 3.376 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.291 -4.316 0.527 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.714 -3.861 1.923 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.027 -5.385 1.059 1.00 9.13 H new ATOM 92 N LYS A 6 -1.243 -5.961 5.672 1.00 6.04 N ATOM 93 CA LYS A 6 -2.124 -6.516 6.740 1.00 6.12 C ATOM 94 C LYS A 6 -3.401 -5.694 6.849 1.00 6.57 C ATOM 95 O LYS A 6 -3.358 -4.462 6.880 1.00 5.76 O ATOM 96 CB LYS A 6 -1.483 -6.488 8.221 1.00 7.45 C ATOM 97 CG LYS A 6 -0.330 -7.416 8.392 1.00 11.12 C ATOM 98 CD LYS A 6 -0.732 -8.909 8.226 1.00 14.54 C ATOM 99 CE LYS A 6 0.338 -9.810 8.765 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.124 -11.167 8.851 1.00 20.55 N ATOM 0 H LYS A 6 -0.963 -4.999 5.860 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.290 -7.550 6.436 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.157 -5.473 8.447 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.255 -6.744 8.946 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.442 -7.168 7.663 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.106 -7.269 9.380 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.670 -9.098 8.748 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.903 -9.130 7.172 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.217 -9.762 8.122 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.646 -9.464 9.752 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.691 -11.806 8.945 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.743 -11.271 9.680 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.655 -11.408 7.990 1.00 20.55 H new ATOM 114 N THR A 7 -4.562 -6.338 6.806 1.00 7.41 N ATOM 115 CA THR A 7 -5.900 -5.687 6.803 1.00 7.48 C ATOM 116 C THR A 7 -6.635 -5.942 8.107 1.00 8.75 C ATOM 117 O THR A 7 -6.307 -6.870 8.835 1.00 8.58 O ATOM 118 CB THR A 7 -6.677 -6.116 5.647 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.405 -7.330 5.774 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.790 -6.319 4.418 1.00 9.17 C ATOM 0 H THR A 7 -4.618 -7.356 6.771 1.00 7.41 H new ATOM 0 HA THR A 7 -5.759 -4.609 6.722 1.00 7.48 H new ATOM 0 HB THR A 7 -7.389 -5.296 5.554 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.886 -7.512 4.940 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.403 -6.639 3.575 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.292 -5.382 4.170 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.041 -7.082 4.632 1.00 9.17 H new ATOM 128 N LEU A 8 -7.583 -5.031 8.507 1.00 9.84 N ATOM 129 CA LEU A 8 -8.391 -5.257 9.692 1.00 14.15 C ATOM 130 C LEU A 8 -9.334 -6.465 9.650 1.00 17.37 C ATOM 131 O LEU A 8 -9.746 -7.060 10.638 1.00 17.01 O ATOM 132 CB LEU A 8 -9.257 -3.979 9.885 1.00 16.63 C ATOM 133 CG LEU A 8 -8.458 -2.675 10.138 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.349 -1.451 10.087 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.748 -2.863 11.526 1.00 18.59 C ATOM 0 H LEU A 8 -7.782 -4.159 8.017 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.696 -5.471 10.504 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.876 -3.841 8.998 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.934 -4.141 10.724 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.718 -2.501 9.357 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.751 -0.558 10.269 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.815 -1.381 9.104 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.122 -1.532 10.851 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.166 -1.972 11.761 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.499 -3.020 12.300 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.086 -3.728 11.482 1.00 18.59 H new ATOM 147 N THR A 9 -9.728 -6.891 8.450 1.00 18.33 N ATOM 148 CA THR A 9 -10.567 -8.094 8.325 1.00 19.24 C ATOM 149 C THR A 9 -9.736 -9.308 8.190 1.00 19.48 C ATOM 150 O THR A 9 -10.240 -10.410 7.883 1.00 23.14 O ATOM 151 CB THR A 9 -11.641 -8.052 7.234 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.141 -7.676 5.955 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.745 -7.116 7.661 1.00 19.70 C ATOM 0 H THR A 9 -9.490 -6.438 7.568 1.00 18.33 H new ATOM 0 HA THR A 9 -11.127 -8.124 9.259 1.00 19.24 H new ATOM 0 HB THR A 9 -12.021 -9.067 7.119 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.875 -7.670 5.306 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.513 -7.082 6.888 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.184 -7.472 8.593 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.337 -6.116 7.811 1.00 19.70 H new ATOM 161 N GLY A 10 -8.456 -9.168 8.418 1.00 19.43 N ATOM 162 CA GLY A 10 -7.690 -10.393 8.822 1.00 18.74 C ATOM 163 C GLY A 10 -7.031 -11.065 7.637 1.00 17.62 C ATOM 164 O GLY A 10 -6.580 -12.174 7.770 1.00 19.74 O ATOM 0 H GLY A 10 -7.923 -8.301 8.348 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.929 -10.120 9.554 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.364 -11.097 9.310 1.00 18.74 H new ATOM 168 N LYS A 11 -6.917 -10.393 6.526 1.00 13.56 N ATOM 169 CA LYS A 11 -6.105 -10.937 5.409 1.00 11.91 C ATOM 170 C LYS A 11 -4.658 -10.553 5.454 1.00 10.18 C ATOM 171 O LYS A 11 -4.332 -9.479 5.941 1.00 9.10 O ATOM 172 CB LYS A 11 -6.764 -10.598 4.044 1.00 13.43 C ATOM 173 CG LYS A 11 -6.411 -11.507 2.841 1.00 16.69 C ATOM 174 CD LYS A 11 -7.059 -11.188 1.499 1.00 17.92 C ATOM 175 CE LYS A 11 -7.056 -12.377 0.480 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.561 -11.941 -0.858 1.00 21.93 N ATOM 0 H LYS A 11 -7.353 -9.489 6.345 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.098 -12.020 5.533 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.846 -10.619 4.177 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.495 -9.574 3.784 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.330 -11.480 2.706 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.674 -12.531 3.106 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.089 -10.876 1.672 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.540 -10.340 1.051 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.045 -12.771 0.380 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.678 -13.187 0.860 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.837 -12.776 -1.414 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.386 -11.320 -0.732 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.812 -11.423 -1.360 1.00 21.93 H new ATOM 190 N THR A 12 -3.753 -11.443 4.965 1.00 9.63 N ATOM 191 CA THR A 12 -2.366 -10.992 4.733 1.00 9.85 C ATOM 192 C THR A 12 -2.139 -11.020 3.262 1.00 11.66 C ATOM 193 O THR A 12 -2.360 -12.046 2.619 1.00 12.33 O ATOM 194 CB THR A 12 -1.301 -11.791 5.284 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.584 -11.928 6.639 1.00 10.91 O ATOM 196 CG2 THR A 12 0.010 -11.152 5.181 1.00 9.63 C ATOM 0 H THR A 12 -3.946 -12.418 4.737 1.00 9.63 H new ATOM 0 HA THR A 12 -2.313 -10.022 5.228 1.00 9.85 H new ATOM 0 HB THR A 12 -1.253 -12.731 4.735 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.377 -12.842 6.926 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.768 -11.805 5.614 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.244 -10.969 4.132 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.004 -10.205 5.720 1.00 9.63 H new ATOM 204 N ILE A 13 -1.577 -9.987 2.564 1.00 10.42 N ATOM 205 CA ILE A 13 -1.340 -10.022 1.098 1.00 11.84 C ATOM 206 C ILE A 13 0.175 -9.822 0.924 1.00 10.55 C ATOM 207 O ILE A 13 0.792 -9.020 1.576 1.00 11.92 O ATOM 208 CB ILE A 13 -1.989 -8.868 0.387 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.482 -8.718 0.766 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.806 -9.032 -1.104 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.157 -7.448 0.272 1.00 16.46 C ATOM 0 H ILE A 13 -1.280 -9.116 3.004 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.738 -10.953 0.693 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.502 -7.946 0.705 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.027 -9.576 0.372 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.569 -8.757 1.852 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.276 -8.196 -1.622 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.742 -9.053 -1.340 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.268 -9.965 -1.427 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.199 -7.442 0.591 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.646 -6.579 0.687 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.111 -7.411 -0.816 1.00 16.46 H new ATOM 223 N THR A 14 0.787 -10.696 0.095 1.00 9.39 N ATOM 224 CA THR A 14 2.218 -10.625 -0.044 1.00 9.63 C ATOM 225 C THR A 14 2.440 -10.104 -1.432 1.00 11.20 C ATOM 226 O THR A 14 1.779 -10.501 -2.431 1.00 11.63 O ATOM 227 CB THR A 14 2.732 -12.033 -0.034 1.00 10.38 C ATOM 228 OG1 THR A 14 2.581 -12.554 1.242 1.00 16.30 O ATOM 229 CG2 THR A 14 4.251 -12.065 -0.269 1.00 11.66 C ATOM 0 H THR A 14 0.321 -11.418 -0.455 1.00 9.39 H new ATOM 0 HA THR A 14 2.692 -10.022 0.730 1.00 9.63 H new ATOM 0 HB THR A 14 2.190 -12.582 -0.804 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.266 -12.177 1.833 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.599 -13.098 -0.257 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.479 -11.616 -1.236 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.753 -11.504 0.519 1.00 11.66 H new ATOM 237 N LEU A 15 3.406 -9.122 -1.608 1.00 8.29 N ATOM 238 CA LEU A 15 3.617 -8.359 -2.797 1.00 9.03 C ATOM 239 C LEU A 15 5.065 -8.717 -3.315 1.00 8.59 C ATOM 240 O LEU A 15 5.963 -9.021 -2.514 1.00 7.79 O ATOM 241 CB LEU A 15 3.366 -6.868 -2.588 1.00 11.08 C ATOM 242 CG LEU A 15 2.060 -6.453 -1.893 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.943 -4.920 -1.780 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.764 -7.049 -2.496 1.00 15.27 C ATOM 0 H LEU A 15 4.058 -8.871 -0.865 1.00 8.29 H new ATOM 0 HA LEU A 15 2.891 -8.618 -3.567 1.00 9.03 H new ATOM 0 HB2 LEU A 15 4.197 -6.466 -2.008 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.395 -6.383 -3.564 1.00 11.08 H new ATOM 0 HG LEU A 15 2.141 -6.892 -0.899 1.00 15.79 H new ATOM 0 HD11 LEU A 15 1.008 -4.662 -1.284 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.781 -4.533 -1.200 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.958 -4.479 -2.777 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.097 -6.692 -1.931 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.670 -6.738 -3.536 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.806 -8.137 -2.445 1.00 15.27 H new ATOM 256 N GLU A 16 5.280 -8.590 -4.674 1.00 11.04 N ATOM 257 CA GLU A 16 6.609 -8.609 -5.331 1.00 11.50 C ATOM 258 C GLU A 16 6.820 -7.287 -6.079 1.00 10.13 C ATOM 259 O GLU A 16 6.058 -6.992 -7.038 1.00 9.83 O ATOM 260 CB GLU A 16 6.750 -9.841 -6.315 1.00 17.22 C ATOM 261 CG GLU A 16 8.126 -9.977 -7.003 1.00 23.33 C ATOM 262 CD GLU A 16 9.223 -10.091 -5.981 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.031 -10.747 -4.916 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.355 -9.520 -6.252 1.00 28.86 O ATOM 0 H GLU A 16 4.514 -8.471 -5.336 1.00 11.04 H new ATOM 0 HA GLU A 16 7.378 -8.720 -4.566 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.548 -10.756 -5.758 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.983 -9.761 -7.085 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.130 -10.856 -7.648 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.306 -9.112 -7.642 1.00 23.33 H new ATOM 271 N VAL A 17 7.733 -6.435 -5.593 1.00 8.99 N ATOM 272 CA VAL A 17 7.898 -5.064 -5.992 1.00 8.85 C ATOM 273 C VAL A 17 9.383 -4.768 -6.173 1.00 8.04 C ATOM 274 O VAL A 17 10.251 -5.530 -5.783 1.00 8.99 O ATOM 275 CB VAL A 17 7.321 -4.154 -4.976 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.827 -4.135 -5.154 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.714 -4.375 -3.515 1.00 10.54 C ATOM 0 H VAL A 17 8.402 -6.715 -4.875 1.00 8.99 H new ATOM 0 HA VAL A 17 7.375 -4.902 -6.934 1.00 8.85 H new ATOM 0 HB VAL A 17 7.772 -3.182 -5.173 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.381 -3.470 -4.415 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.584 -3.779 -6.155 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.432 -5.142 -5.021 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.216 -3.635 -2.888 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.413 -5.376 -3.205 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.794 -4.272 -3.409 1.00 10.54 H new ATOM 287 N GLU A 18 9.772 -3.615 -6.742 1.00 7.29 N ATOM 288 CA GLU A 18 11.111 -3.096 -6.647 1.00 7.08 C ATOM 289 C GLU A 18 11.012 -1.711 -5.968 1.00 6.45 C ATOM 290 O GLU A 18 9.954 -1.053 -5.999 1.00 5.28 O ATOM 291 CB GLU A 18 11.826 -2.927 -8.017 1.00 10.28 C ATOM 292 CG GLU A 18 10.894 -2.380 -9.152 1.00 12.65 C ATOM 293 CD GLU A 18 11.646 -1.752 -10.267 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.509 -0.868 -10.007 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.418 -2.164 -11.465 1.00 14.33 O ATOM 0 H GLU A 18 9.143 -3.023 -7.284 1.00 7.29 H new ATOM 0 HA GLU A 18 11.706 -3.813 -6.081 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.671 -2.249 -7.895 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.233 -3.890 -8.326 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.289 -3.198 -9.544 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.205 -1.649 -8.728 1.00 12.65 H new ATOM 302 N PRO A 19 12.031 -1.258 -5.249 1.00 7.24 N ATOM 303 CA PRO A 19 11.930 0.011 -4.562 1.00 7.07 C ATOM 304 C PRO A 19 11.548 1.235 -5.284 1.00 6.65 C ATOM 305 O PRO A 19 11.131 2.231 -4.676 1.00 6.37 O ATOM 306 CB PRO A 19 13.214 0.089 -3.796 1.00 7.61 C ATOM 307 CG PRO A 19 13.637 -1.273 -3.549 1.00 8.16 C ATOM 308 CD PRO A 19 13.176 -2.083 -4.744 1.00 7.49 C ATOM 0 HA PRO A 19 11.029 0.002 -3.949 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.970 0.632 -4.363 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.073 0.626 -2.858 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.720 -1.330 -3.435 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.199 -1.655 -2.627 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.962 -2.193 -5.491 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.863 -3.088 -4.461 1.00 7.49 H new ATOM 316 N SER A 20 11.718 1.252 -6.633 1.00 6.80 N ATOM 317 CA SER A 20 11.410 2.375 -7.477 1.00 6.28 C ATOM 318 C SER A 20 9.979 2.353 -7.942 1.00 8.45 C ATOM 319 O SER A 20 9.656 3.257 -8.673 1.00 7.26 O ATOM 320 CB SER A 20 12.328 2.497 -8.664 1.00 8.57 C ATOM 321 OG SER A 20 13.636 2.979 -8.305 1.00 11.13 O ATOM 0 H SER A 20 12.084 0.452 -7.150 1.00 6.80 H new ATOM 0 HA SER A 20 11.566 3.253 -6.850 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.423 1.524 -9.147 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.884 3.173 -9.394 1.00 8.57 H new ATOM 0 HG SER A 20 14.194 3.039 -9.108 1.00 11.13 H new ATOM 327 N ASP A 21 9.160 1.370 -7.576 1.00 7.50 N ATOM 328 CA ASP A 21 7.743 1.409 -7.795 1.00 7.70 C ATOM 329 C ASP A 21 7.148 2.464 -6.848 1.00 7.08 C ATOM 330 O ASP A 21 7.589 2.585 -5.709 1.00 8.11 O ATOM 331 CB ASP A 21 7.105 0.069 -7.517 1.00 11.00 C ATOM 332 CG ASP A 21 7.383 -0.988 -8.599 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.591 -0.579 -9.806 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.281 -2.231 -8.343 1.00 18.03 O ATOM 0 H ASP A 21 9.480 0.519 -7.114 1.00 7.50 H new ATOM 0 HA ASP A 21 7.548 1.659 -8.838 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.466 -0.303 -6.558 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.027 0.203 -7.422 1.00 11.00 H new ATOM 339 N THR A 22 6.086 3.195 -7.339 1.00 5.37 N ATOM 340 CA THR A 22 5.259 4.234 -6.624 1.00 6.01 C ATOM 341 C THR A 22 4.078 3.628 -5.920 1.00 8.01 C ATOM 342 O THR A 22 3.614 2.531 -6.129 1.00 8.11 O ATOM 343 CB THR A 22 4.709 5.306 -7.582 1.00 8.92 C ATOM 344 OG1 THR A 22 3.824 4.778 -8.619 1.00 10.22 O ATOM 345 CG2 THR A 22 5.841 6.060 -8.252 1.00 9.65 C ATOM 0 H THR A 22 5.768 3.066 -8.299 1.00 5.37 H new ATOM 0 HA THR A 22 5.941 4.688 -5.905 1.00 6.01 H new ATOM 0 HB THR A 22 4.117 5.971 -6.954 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.640 5.478 -9.280 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.429 6.812 -8.925 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.453 6.548 -7.493 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.456 5.363 -8.821 1.00 9.65 H new ATOM 353 N ILE A 23 3.439 4.400 -5.010 1.00 8.32 N ATOM 354 CA ILE A 23 2.337 3.918 -4.207 1.00 9.92 C ATOM 355 C ILE A 23 1.164 3.737 -5.045 1.00 10.01 C ATOM 356 O ILE A 23 0.502 2.721 -4.810 1.00 8.71 O ATOM 357 CB ILE A 23 2.067 4.914 -2.982 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.266 5.147 -2.114 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.814 4.389 -2.227 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.782 3.901 -1.408 1.00 12.30 C ATOM 0 H ILE A 23 3.688 5.372 -4.827 1.00 8.32 H new ATOM 0 HA ILE A 23 2.587 2.948 -3.778 1.00 9.92 H new ATOM 0 HB ILE A 23 1.864 5.917 -3.357 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.067 5.562 -2.726 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.016 5.898 -1.364 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.597 5.043 -1.383 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.040 4.376 -2.904 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.005 3.379 -1.864 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.650 4.160 -0.802 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.999 3.496 -0.767 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.067 3.154 -2.149 1.00 12.30 H new ATOM 372 N GLU A 24 0.908 4.649 -6.044 1.00 9.54 N ATOM 373 CA GLU A 24 0.105 4.375 -7.182 1.00 11.81 C ATOM 374 C GLU A 24 0.291 2.961 -7.832 1.00 11.14 C ATOM 375 O GLU A 24 -0.695 2.237 -8.000 1.00 10.62 O ATOM 376 CB GLU A 24 0.373 5.343 -8.421 1.00 19.24 C ATOM 377 CG GLU A 24 -0.468 5.011 -9.662 1.00 27.76 C ATOM 378 CD GLU A 24 -0.393 6.039 -10.778 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.584 7.247 -10.560 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.129 5.526 -11.907 1.00 36.51 O ATOM 0 H GLU A 24 1.283 5.597 -6.034 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.880 4.493 -6.731 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.167 6.370 -8.119 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.429 5.294 -8.686 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.146 4.046 -10.054 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.509 4.900 -9.359 1.00 27.76 H new ATOM 387 N ASN A 25 1.528 2.507 -8.090 1.00 9.43 N ATOM 388 CA ASN A 25 1.794 1.109 -8.444 1.00 10.96 C ATOM 389 C ASN A 25 1.340 0.072 -7.371 1.00 9.68 C ATOM 390 O ASN A 25 0.849 -1.002 -7.701 1.00 9.33 O ATOM 391 CB ASN A 25 3.255 0.848 -8.762 1.00 16.78 C ATOM 392 CG ASN A 25 3.494 1.252 -10.216 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.484 0.320 -11.032 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.788 2.534 -10.494 1.00 24.70 N ATOM 0 H ASN A 25 2.362 3.094 -8.059 1.00 9.43 H new ATOM 0 HA ASN A 25 1.186 0.964 -9.337 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.900 1.421 -8.095 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.497 -0.204 -8.613 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.029 2.807 -11.447 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.770 3.234 -9.752 1.00 24.70 H new ATOM 401 N VAL A 26 1.557 0.254 -6.028 1.00 6.52 N ATOM 402 CA VAL A 26 1.040 -0.621 -4.962 1.00 5.53 C ATOM 403 C VAL A 26 -0.460 -0.762 -4.882 1.00 4.42 C ATOM 404 O VAL A 26 -0.976 -1.810 -4.741 1.00 3.40 O ATOM 405 CB VAL A 26 1.533 -0.108 -3.558 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.104 -0.975 -2.378 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.045 0.079 -3.639 1.00 8.12 C ATOM 0 H VAL A 26 2.109 1.033 -5.667 1.00 6.52 H new ATOM 0 HA VAL A 26 1.432 -1.603 -5.225 1.00 5.53 H new ATOM 0 HB VAL A 26 1.044 0.843 -3.346 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.488 -0.546 -1.453 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.016 -1.017 -2.334 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.501 -1.982 -2.503 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.420 0.435 -2.679 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.517 -0.873 -3.882 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.280 0.809 -4.414 1.00 8.12 H new ATOM 417 N LYS A 27 -1.157 0.350 -5.029 1.00 2.64 N ATOM 418 CA LYS A 27 -2.593 0.472 -5.115 1.00 4.14 C ATOM 419 C LYS A 27 -3.222 -0.201 -6.337 1.00 5.58 C ATOM 420 O LYS A 27 -4.276 -0.883 -6.203 1.00 4.11 O ATOM 421 CB LYS A 27 -3.203 1.892 -4.964 1.00 3.97 C ATOM 422 CG LYS A 27 -2.796 2.599 -3.640 1.00 7.45 C ATOM 423 CD LYS A 27 -3.540 3.934 -3.191 1.00 9.02 C ATOM 424 CE LYS A 27 -3.484 5.034 -4.230 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.152 6.220 -3.750 1.00 15.47 N ATOM 0 H LYS A 27 -0.695 1.257 -5.096 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.861 -0.077 -4.212 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.888 2.507 -5.807 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.290 1.820 -5.010 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.916 1.874 -2.835 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.732 2.827 -3.708 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.583 3.704 -2.973 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.093 4.296 -2.265 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.446 5.266 -4.467 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.953 4.694 -5.153 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.089 6.969 -4.469 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.152 6.003 -3.563 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.697 6.543 -2.872 1.00 15.47 H new ATOM 439 N ALA A 28 -2.566 -0.127 -7.532 1.00 6.61 N ATOM 440 CA ALA A 28 -2.995 -0.856 -8.729 1.00 7.74 C ATOM 441 C ALA A 28 -2.765 -2.342 -8.556 1.00 9.17 C ATOM 442 O ALA A 28 -3.638 -3.075 -8.976 1.00 11.45 O ATOM 443 CB ALA A 28 -2.223 -0.278 -9.865 1.00 7.68 C ATOM 0 H ALA A 28 -1.731 0.441 -7.676 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.063 -0.749 -8.916 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.502 -0.784 -10.789 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.446 0.785 -9.952 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.156 -0.412 -9.685 1.00 7.68 H new ATOM 449 N LYS A 29 -1.712 -2.733 -7.793 1.00 8.96 N ATOM 450 CA LYS A 29 -1.430 -4.132 -7.482 1.00 7.90 C ATOM 451 C LYS A 29 -2.544 -4.755 -6.688 1.00 6.92 C ATOM 452 O LYS A 29 -3.115 -5.787 -7.085 1.00 6.87 O ATOM 453 CB LYS A 29 0.001 -4.442 -6.975 1.00 10.28 C ATOM 454 CG LYS A 29 0.445 -5.883 -6.691 1.00 14.94 C ATOM 455 CD LYS A 29 1.853 -6.121 -6.158 1.00 19.69 C ATOM 456 CE LYS A 29 3.032 -5.722 -7.116 1.00 22.63 C ATOM 457 NZ LYS A 29 3.032 -6.314 -8.418 1.00 24.98 N ATOM 0 H LYS A 29 -1.045 -2.079 -7.384 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.414 -4.646 -8.443 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.695 -4.033 -7.709 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.142 -3.877 -6.054 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.257 -6.310 -5.975 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.341 -6.450 -7.616 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.965 -5.566 -5.226 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.953 -7.178 -5.913 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.021 -4.639 -7.235 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.971 -5.980 -6.625 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.856 -5.974 -8.954 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.080 -7.349 -8.329 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.160 -6.050 -8.920 1.00 24.98 H new ATOM 471 N ILE A 30 -2.969 -4.126 -5.566 1.00 4.57 N ATOM 472 CA ILE A 30 -4.084 -4.579 -4.802 1.00 5.58 C ATOM 473 C ILE A 30 -5.332 -4.596 -5.596 1.00 7.26 C ATOM 474 O ILE A 30 -6.073 -5.593 -5.505 1.00 9.46 O ATOM 475 CB ILE A 30 -4.138 -3.588 -3.544 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.853 -3.772 -2.595 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.469 -3.653 -2.736 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.750 -5.082 -1.812 1.00 2.00 C ATOM 0 H ILE A 30 -2.524 -3.289 -5.190 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.977 -5.615 -4.480 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.110 -2.583 -3.964 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.960 -3.675 -3.212 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.838 -2.949 -1.881 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.423 -2.952 -1.902 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.303 -3.389 -3.387 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.613 -4.663 -2.353 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.839 -5.077 -1.213 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.615 -5.183 -1.156 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.722 -5.921 -2.508 1.00 2.00 H new ATOM 490 N GLN A 31 -5.647 -3.531 -6.474 1.00 7.06 N ATOM 491 CA GLN A 31 -6.766 -3.501 -7.414 1.00 8.67 C ATOM 492 C GLN A 31 -6.829 -4.819 -8.267 1.00 10.90 C ATOM 493 O GLN A 31 -7.874 -5.404 -8.391 1.00 9.63 O ATOM 494 CB GLN A 31 -6.785 -2.315 -8.352 1.00 9.12 C ATOM 495 CG GLN A 31 -8.215 -2.346 -9.094 1.00 10.76 C ATOM 496 CD GLN A 31 -8.288 -1.148 -10.067 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.283 -0.648 -10.597 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.509 -0.699 -10.385 1.00 14.76 N ATOM 0 H GLN A 31 -5.088 -2.679 -6.508 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.643 -3.409 -6.774 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.652 -1.383 -7.803 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.971 -2.378 -9.074 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.340 -3.283 -9.637 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.022 -2.291 -8.364 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.334 -1.111 -9.948 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.614 0.055 -11.064 1.00 14.76 H new ATOM 507 N ASP A 32 -5.656 -5.238 -8.808 1.00 10.93 N ATOM 508 CA ASP A 32 -5.507 -6.416 -9.535 1.00 14.01 C ATOM 509 C ASP A 32 -5.816 -7.653 -8.824 1.00 14.04 C ATOM 510 O ASP A 32 -6.692 -8.447 -9.245 1.00 13.39 O ATOM 511 CB ASP A 32 -4.115 -6.450 -10.201 1.00 18.01 C ATOM 512 CG ASP A 32 -3.981 -7.563 -11.236 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.851 -7.578 -12.186 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.060 -8.414 -11.157 1.00 26.29 O ATOM 0 H ASP A 32 -4.788 -4.709 -8.717 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.281 -6.385 -10.302 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.923 -5.490 -10.680 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.353 -6.581 -9.433 1.00 18.01 H new ATOM 519 N LYS A 33 -5.150 -7.825 -7.635 1.00 14.22 N ATOM 520 CA LYS A 33 -5.329 -9.019 -6.829 1.00 14.00 C ATOM 521 C LYS A 33 -6.709 -9.063 -6.167 1.00 12.37 C ATOM 522 O LYS A 33 -7.391 -10.105 -6.205 1.00 12.17 O ATOM 523 CB LYS A 33 -4.310 -9.015 -5.734 1.00 18.62 C ATOM 524 CG LYS A 33 -2.888 -9.180 -6.269 1.00 24.00 C ATOM 525 CD LYS A 33 -1.909 -9.092 -5.081 1.00 27.61 C ATOM 526 CE LYS A 33 -0.469 -9.512 -5.434 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.519 -10.985 -5.563 1.00 30.06 N ATOM 0 H LYS A 33 -4.499 -7.145 -7.243 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.224 -9.881 -7.488 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.381 -8.081 -5.177 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.529 -9.821 -5.033 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.783 -10.138 -6.777 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.666 -8.404 -7.002 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.898 -8.069 -4.705 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.275 -9.725 -4.272 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.138 -9.046 -6.362 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.232 -9.208 -4.657 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.177 -11.414 -4.920 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.472 -11.323 -5.318 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.297 -11.255 -6.542 1.00 30.06 H new ATOM 541 N GLU A 34 -7.210 -7.958 -5.539 1.00 10.11 N ATOM 542 CA GLU A 34 -8.269 -7.925 -4.576 1.00 10.07 C ATOM 543 C GLU A 34 -9.549 -7.328 -5.126 1.00 9.32 C ATOM 544 O GLU A 34 -10.650 -7.429 -4.560 1.00 11.61 O ATOM 545 CB GLU A 34 -7.911 -7.051 -3.334 1.00 14.77 C ATOM 546 CG GLU A 34 -6.760 -7.588 -2.483 1.00 18.75 C ATOM 547 CD GLU A 34 -7.032 -9.018 -1.984 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.011 -9.127 -1.165 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.274 -9.993 -2.167 1.00 21.95 O ATOM 0 H GLU A 34 -6.838 -7.027 -5.728 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.409 -8.972 -4.307 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.655 -6.048 -3.675 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.797 -6.958 -2.705 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.840 -7.577 -3.068 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.602 -6.930 -1.629 1.00 18.75 H new ATOM 556 N GLY A 35 -9.535 -6.574 -6.240 1.00 7.22 N ATOM 557 CA GLY A 35 -10.762 -5.857 -6.752 1.00 6.29 C ATOM 558 C GLY A 35 -11.229 -4.659 -5.964 1.00 6.93 C ATOM 559 O GLY A 35 -12.445 -4.452 -5.742 1.00 7.41 O ATOM 0 H GLY A 35 -8.703 -6.433 -6.814 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.565 -5.535 -7.775 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.581 -6.575 -6.796 1.00 6.29 H new ATOM 563 N ILE A 36 -10.231 -3.843 -5.455 1.00 5.86 N ATOM 564 CA ILE A 36 -10.513 -2.686 -4.555 1.00 6.07 C ATOM 565 C ILE A 36 -10.126 -1.407 -5.332 1.00 6.36 C ATOM 566 O ILE A 36 -8.984 -1.278 -5.837 1.00 6.18 O ATOM 567 CB ILE A 36 -9.714 -2.721 -3.237 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.966 -4.068 -2.612 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.059 -1.543 -2.322 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.231 -4.371 -1.282 1.00 9.49 C ATOM 0 H ILE A 36 -9.240 -3.975 -5.659 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.567 -2.719 -4.279 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.646 -2.601 -3.422 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.037 -4.166 -2.438 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.689 -4.835 -3.335 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.472 -1.610 -1.406 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.831 -0.607 -2.832 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.120 -1.572 -2.076 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.498 -5.370 -0.938 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.154 -4.318 -1.441 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.523 -3.638 -0.530 1.00 9.49 H new ATOM 582 N PRO A 37 -10.985 -0.396 -5.659 1.00 8.65 N ATOM 583 CA PRO A 37 -10.551 0.821 -6.382 1.00 9.18 C ATOM 584 C PRO A 37 -9.325 1.571 -5.773 1.00 9.85 C ATOM 585 O PRO A 37 -9.310 1.734 -4.533 1.00 8.51 O ATOM 586 CB PRO A 37 -11.795 1.714 -6.303 1.00 11.42 C ATOM 587 CG PRO A 37 -12.973 0.872 -5.708 1.00 9.27 C ATOM 588 CD PRO A 37 -12.286 -0.271 -5.029 1.00 8.33 C ATOM 0 HA PRO A 37 -10.208 0.562 -7.383 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.598 2.584 -5.677 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.058 2.086 -7.293 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.567 1.456 -5.005 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.651 0.525 -6.488 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.184 -0.084 -3.960 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.861 -1.191 -5.138 1.00 8.33 H new ATOM 596 N PRO A 38 -8.286 2.112 -6.581 1.00 8.71 N ATOM 597 CA PRO A 38 -7.080 2.813 -6.031 1.00 9.08 C ATOM 598 C PRO A 38 -7.495 4.017 -5.164 1.00 9.28 C ATOM 599 O PRO A 38 -6.710 4.473 -4.341 1.00 6.50 O ATOM 600 CB PRO A 38 -6.321 3.189 -7.281 1.00 10.31 C ATOM 601 CG PRO A 38 -6.508 1.986 -8.210 1.00 10.81 C ATOM 602 CD PRO A 38 -8.009 1.667 -7.960 1.00 12.00 C ATOM 0 HA PRO A 38 -6.470 2.212 -5.356 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.716 4.102 -7.727 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.267 3.368 -7.068 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.304 2.231 -9.252 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.857 1.153 -7.945 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.645 2.189 -8.675 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.208 0.601 -8.075 1.00 12.00 H new ATOM 610 N ASP A 39 -8.653 4.598 -5.490 1.00 11.20 N ATOM 611 CA ASP A 39 -9.161 5.794 -4.850 1.00 14.96 C ATOM 612 C ASP A 39 -9.905 5.523 -3.568 1.00 13.99 C ATOM 613 O ASP A 39 -10.414 6.428 -2.911 1.00 13.75 O ATOM 614 CB ASP A 39 -10.186 6.476 -5.807 1.00 24.16 C ATOM 615 CG ASP A 39 -10.383 7.978 -5.586 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.390 8.731 -5.840 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.499 8.394 -5.208 1.00 34.22 O ATOM 0 H ASP A 39 -9.267 4.237 -6.220 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.291 6.412 -4.627 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.862 6.316 -6.835 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.150 5.979 -5.696 1.00 24.16 H new ATOM 622 N GLN A 40 -9.967 4.261 -3.112 1.00 11.60 N ATOM 623 CA GLN A 40 -10.592 3.741 -1.913 1.00 10.76 C ATOM 624 C GLN A 40 -9.567 3.029 -1.086 1.00 8.01 C ATOM 625 O GLN A 40 -9.896 2.553 0.006 1.00 8.96 O ATOM 626 CB GLN A 40 -11.676 2.708 -2.380 1.00 11.14 C ATOM 627 CG GLN A 40 -12.664 2.253 -1.233 1.00 14.85 C ATOM 628 CD GLN A 40 -13.692 1.316 -1.689 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.762 0.182 -1.267 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.639 1.758 -2.594 1.00 18.16 N ATOM 0 H GLN A 40 -9.528 3.508 -3.643 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.032 4.543 -1.320 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.256 3.147 -3.192 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.175 1.829 -2.785 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.089 1.789 -0.432 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.147 3.133 -0.810 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.592 2.710 -2.957 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.385 1.132 -2.898 1.00 18.16 H new ATOM 639 N GLN A 41 -8.232 3.049 -1.372 1.00 6.52 N ATOM 640 CA GLN A 41 -7.239 2.394 -0.578 1.00 3.87 C ATOM 641 C GLN A 41 -6.328 3.353 0.137 1.00 4.79 C ATOM 642 O GLN A 41 -5.595 4.155 -0.458 1.00 6.34 O ATOM 643 CB GLN A 41 -6.316 1.555 -1.536 1.00 4.20 C ATOM 644 CG GLN A 41 -7.098 0.366 -2.257 1.00 3.20 C ATOM 645 CD GLN A 41 -6.113 -0.253 -3.238 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.960 -0.584 -2.864 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.586 -0.558 -4.416 1.00 7.13 N ATOM 0 H GLN A 41 -7.847 3.538 -2.180 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.772 1.793 0.159 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.888 2.214 -2.291 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.484 1.144 -0.964 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.441 -0.372 -1.531 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.982 0.738 -2.775 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.528 -0.269 -4.678 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -6.013 -1.086 -5.075 1.00 7.13 H new ATOM 656 N ARG A 42 -6.320 3.222 1.477 1.00 5.73 N ATOM 657 CA ARG A 42 -5.396 4.005 2.307 1.00 6.97 C ATOM 658 C ARG A 42 -4.324 3.163 2.858 1.00 7.15 C ATOM 659 O ARG A 42 -4.682 2.062 3.378 1.00 7.33 O ATOM 660 CB ARG A 42 -6.048 4.792 3.433 1.00 13.23 C ATOM 661 CG ARG A 42 -6.881 6.020 2.910 1.00 21.27 C ATOM 662 CD ARG A 42 -7.006 7.236 3.882 1.00 26.14 C ATOM 663 NE ARG A 42 -8.028 8.103 3.171 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.162 8.450 3.796 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.747 7.717 4.754 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.813 9.463 3.335 1.00 36.39 N ATOM 0 H ARG A 42 -6.932 2.593 1.997 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.984 4.742 1.618 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.701 4.131 4.002 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.277 5.146 4.118 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.429 6.369 1.982 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.885 5.673 2.665 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.346 6.934 4.873 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.055 7.752 4.015 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.852 8.422 2.218 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.328 6.835 5.049 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.611 8.041 5.188 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.461 9.969 2.522 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.680 9.758 3.783 1.00 36.39 H new ATOM 680 N LEU A 43 -3.041 3.506 2.807 1.00 4.65 N ATOM 681 CA LEU A 43 -1.950 2.693 3.411 1.00 3.51 C ATOM 682 C LEU A 43 -1.322 3.432 4.510 1.00 5.56 C ATOM 683 O LEU A 43 -0.894 4.614 4.455 1.00 4.19 O ATOM 684 CB LEU A 43 -0.826 2.240 2.445 1.00 3.74 C ATOM 685 CG LEU A 43 -1.236 1.038 1.605 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.361 1.075 0.387 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.051 -0.293 2.311 1.00 6.41 C ATOM 0 H LEU A 43 -2.710 4.355 2.348 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.454 1.786 3.745 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.561 3.067 1.787 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.066 1.991 3.020 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.301 1.107 1.381 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.605 0.234 -0.262 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.526 2.009 -0.151 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.685 1.009 0.688 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.364 -1.102 1.651 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.001 -0.424 2.572 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.655 -0.311 3.218 1.00 6.41 H new ATOM 699 N ILE A 44 -1.143 2.765 5.658 1.00 4.58 N ATOM 700 CA ILE A 44 -0.378 3.253 6.744 1.00 5.55 C ATOM 701 C ILE A 44 0.947 2.427 7.001 1.00 5.46 C ATOM 702 O ILE A 44 0.861 1.167 7.152 1.00 6.04 O ATOM 703 CB ILE A 44 -1.266 3.340 8.045 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.449 4.271 7.656 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.347 3.983 9.110 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.434 4.507 8.789 1.00 13.90 C ATOM 0 H ILE A 44 -1.551 1.846 5.832 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.049 4.256 6.472 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.656 2.396 8.425 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.052 5.231 7.325 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.980 3.836 6.809 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.891 4.080 10.050 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.530 3.354 9.262 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.031 4.969 8.770 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.232 5.165 8.446 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.860 3.555 9.105 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.918 4.971 9.629 1.00 13.90 H new ATOM 718 N PHE A 45 2.070 3.098 6.985 1.00 6.75 N ATOM 719 CA PHE A 45 3.322 2.495 7.367 1.00 4.70 C ATOM 720 C PHE A 45 4.144 3.511 8.124 1.00 6.34 C ATOM 721 O PHE A 45 4.134 4.698 7.750 1.00 5.45 O ATOM 722 CB PHE A 45 4.034 1.869 6.099 1.00 5.51 C ATOM 723 CG PHE A 45 5.425 1.391 6.430 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.720 0.215 7.161 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.541 2.315 6.195 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.017 0.003 7.686 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.841 1.970 6.563 1.00 6.64 C ATOM 728 CZ PHE A 45 8.055 0.897 7.366 1.00 6.84 C ATOM 0 H PHE A 45 2.143 4.077 6.707 1.00 6.75 H new ATOM 0 HA PHE A 45 3.171 1.657 8.047 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.441 1.036 5.721 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.083 2.612 5.303 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.950 -0.525 7.319 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.353 3.272 5.732 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.209 -0.842 8.330 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.677 2.556 6.209 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.043 0.726 7.768 1.00 6.84 H new ATOM 738 N ALA A 46 4.737 3.135 9.241 1.00 6.53 N ATOM 739 CA ALA A 46 5.583 3.938 10.118 1.00 7.15 C ATOM 740 C ALA A 46 4.935 5.187 10.543 1.00 9.00 C ATOM 741 O ALA A 46 5.552 6.238 10.400 1.00 11.15 O ATOM 742 CB ALA A 46 7.045 4.086 9.463 1.00 8.99 C ATOM 0 H ALA A 46 4.634 2.183 9.591 1.00 6.53 H new ATOM 0 HA ALA A 46 5.731 3.422 11.066 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.678 4.686 10.117 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.488 3.098 9.335 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.961 4.574 8.492 1.00 8.99 H new ATOM 748 N GLY A 47 3.666 5.191 11.082 1.00 9.35 N ATOM 749 CA GLY A 47 2.948 6.393 11.460 1.00 11.68 C ATOM 750 C GLY A 47 2.425 7.246 10.335 1.00 11.14 C ATOM 751 O GLY A 47 1.839 8.320 10.567 1.00 13.93 O ATOM 0 H GLY A 47 3.138 4.336 11.254 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.106 6.104 12.088 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.608 7.006 12.074 1.00 11.68 H new ATOM 755 N LYS A 48 2.674 6.899 9.004 1.00 10.47 N ATOM 756 CA LYS A 48 2.506 7.827 7.943 1.00 8.82 C ATOM 757 C LYS A 48 1.496 7.184 7.085 1.00 7.68 C ATOM 758 O LYS A 48 1.467 5.997 6.944 1.00 6.47 O ATOM 759 CB LYS A 48 3.860 8.004 7.204 1.00 9.74 C ATOM 760 CG LYS A 48 4.909 8.759 8.078 1.00 14.14 C ATOM 761 CD LYS A 48 6.101 9.201 7.238 1.00 16.32 C ATOM 762 CE LYS A 48 7.196 9.939 7.995 1.00 20.04 C ATOM 763 NZ LYS A 48 8.239 10.405 7.037 1.00 23.92 N ATOM 0 H LYS A 48 2.987 5.975 8.707 1.00 10.47 H new ATOM 0 HA LYS A 48 2.195 8.822 8.260 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.254 7.025 6.930 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.698 8.554 6.277 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.443 9.629 8.541 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.249 8.111 8.886 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.538 8.321 6.767 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.740 9.845 6.436 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.773 10.789 8.530 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.641 9.282 8.742 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.986 10.909 7.556 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.650 9.586 6.546 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.809 11.046 6.340 1.00 23.92 H new ATOM 777 N GLN A 49 0.665 8.032 6.430 1.00 8.89 N ATOM 778 CA GLN A 49 -0.199 7.699 5.324 1.00 7.18 C ATOM 779 C GLN A 49 0.498 7.881 3.998 1.00 8.23 C ATOM 780 O GLN A 49 0.901 9.008 3.586 1.00 9.70 O ATOM 781 CB GLN A 49 -1.461 8.560 5.305 1.00 11.67 C ATOM 782 CG GLN A 49 -2.346 8.304 6.531 1.00 15.82 C ATOM 783 CD GLN A 49 -3.744 8.907 6.415 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.762 8.278 6.297 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.721 10.240 6.525 1.00 20.67 N ATOM 0 H GLN A 49 0.593 9.015 6.692 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.468 6.652 5.466 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.182 9.613 5.272 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.029 8.353 4.398 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.435 7.229 6.686 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.855 8.713 7.414 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.831 10.728 6.623 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.594 10.768 6.511 1.00 20.67 H new ATOM 794 N LEU A 50 0.685 6.814 3.201 1.00 6.51 N ATOM 795 CA LEU A 50 1.451 6.871 1.988 1.00 7.41 C ATOM 796 C LEU A 50 0.720 7.471 0.814 1.00 8.27 C ATOM 797 O LEU A 50 -0.427 7.179 0.498 1.00 8.34 O ATOM 798 CB LEU A 50 2.023 5.456 1.600 1.00 7.13 C ATOM 799 CG LEU A 50 2.527 4.543 2.786 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.827 3.159 2.260 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.677 5.151 3.593 1.00 9.11 C ATOM 0 H LEU A 50 0.298 5.892 3.400 1.00 6.51 H new ATOM 0 HA LEU A 50 2.274 7.549 2.214 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.248 4.913 1.059 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.852 5.603 0.908 1.00 7.13 H new ATOM 0 HG LEU A 50 1.722 4.467 3.516 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.175 2.527 3.077 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.923 2.730 1.829 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.600 3.221 1.494 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.966 4.464 4.389 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.530 5.326 2.937 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.355 6.097 4.029 1.00 9.11 H new ATOM 813 N GLU A 51 1.369 8.482 0.157 1.00 9.43 N ATOM 814 CA GLU A 51 0.818 9.367 -0.840 1.00 11.90 C ATOM 815 C GLU A 51 1.117 8.841 -2.211 1.00 11.49 C ATOM 816 O GLU A 51 2.162 8.184 -2.395 1.00 9.88 O ATOM 817 CB GLU A 51 1.404 10.883 -0.702 1.00 16.56 C ATOM 818 CG GLU A 51 1.259 11.363 0.756 1.00 26.06 C ATOM 819 CD GLU A 51 1.582 12.817 0.933 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.710 13.637 0.554 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.745 13.138 1.378 1.00 32.13 O ATOM 0 H GLU A 51 2.350 8.687 0.344 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.260 9.407 -0.681 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.452 10.907 -1.001 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.866 11.554 -1.372 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.238 11.180 1.092 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.915 10.771 1.394 1.00 26.06 H new ATOM 828 N ASP A 52 0.252 9.092 -3.230 1.00 12.71 N ATOM 829 CA ASP A 52 0.275 8.370 -4.554 1.00 16.56 C ATOM 830 C ASP A 52 1.475 8.460 -5.410 1.00 15.83 C ATOM 831 O ASP A 52 1.839 7.508 -6.040 1.00 17.21 O ATOM 832 CB ASP A 52 -0.965 8.820 -5.478 1.00 21.05 C ATOM 833 CG ASP A 52 -2.227 9.082 -4.703 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.300 10.049 -3.935 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.261 8.426 -4.919 1.00 25.82 O ATOM 0 H ASP A 52 -0.483 9.797 -3.168 1.00 12.71 H new ATOM 0 HA ASP A 52 0.240 7.337 -4.207 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.691 9.721 -6.026 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.157 8.043 -6.218 1.00 21.05 H new ATOM 840 N GLY A 53 2.159 9.592 -5.498 1.00 15.00 N ATOM 841 CA GLY A 53 3.263 9.732 -6.421 1.00 11.77 C ATOM 842 C GLY A 53 4.555 9.461 -5.741 1.00 11.10 C ATOM 843 O GLY A 53 5.595 9.681 -6.318 1.00 11.25 O ATOM 0 H GLY A 53 1.965 10.423 -4.939 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.135 9.043 -7.256 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.270 10.739 -6.837 1.00 11.77 H new ATOM 847 N ARG A 54 4.542 9.000 -4.443 1.00 8.53 N ATOM 848 CA ARG A 54 5.787 8.697 -3.731 1.00 9.05 C ATOM 849 C ARG A 54 6.255 7.345 -4.005 1.00 8.96 C ATOM 850 O ARG A 54 5.466 6.518 -4.513 1.00 11.60 O ATOM 851 CB ARG A 54 5.625 8.987 -2.217 1.00 7.97 C ATOM 852 CG ARG A 54 5.484 10.408 -1.719 1.00 9.62 C ATOM 853 CD ARG A 54 6.618 10.884 -0.846 1.00 12.20 C ATOM 854 NE ARG A 54 6.541 12.348 -0.638 1.00 18.23 N ATOM 855 CZ ARG A 54 7.390 13.055 0.140 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.686 12.709 0.357 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.972 14.249 0.548 1.00 23.38 N ATOM 0 H ARG A 54 3.693 8.841 -3.900 1.00 8.53 H new ATOM 0 HA ARG A 54 6.569 9.358 -4.106 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.747 8.438 -1.876 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.488 8.553 -1.712 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.401 11.073 -2.578 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.552 10.492 -1.159 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.582 10.373 0.116 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.571 10.627 -1.308 1.00 12.20 H new ATOM 0 HE ARG A 54 5.797 12.857 -1.114 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.070 11.871 -0.080 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.275 13.287 0.956 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.051 14.589 0.272 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.572 14.826 1.137 1.00 23.38 H new ATOM 871 N THR A 55 7.510 6.955 -3.690 1.00 9.05 N ATOM 872 CA THR A 55 7.992 5.603 -3.961 1.00 9.03 C ATOM 873 C THR A 55 8.320 4.874 -2.711 1.00 8.15 C ATOM 874 O THR A 55 8.328 5.427 -1.617 1.00 5.91 O ATOM 875 CB THR A 55 9.205 5.564 -4.888 1.00 11.15 C ATOM 876 OG1 THR A 55 10.270 6.424 -4.523 1.00 11.95 O ATOM 877 CG2 THR A 55 8.790 5.922 -6.330 1.00 11.71 C ATOM 0 H THR A 55 8.199 7.564 -3.249 1.00 9.05 H new ATOM 0 HA THR A 55 7.164 5.109 -4.470 1.00 9.03 H new ATOM 0 HB THR A 55 9.573 4.542 -4.805 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.087 5.898 -4.396 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.665 5.890 -6.979 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.049 5.205 -6.684 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.362 6.924 -6.347 1.00 11.71 H new ATOM 885 N LEU A 56 8.503 3.548 -2.743 1.00 6.91 N ATOM 886 CA LEU A 56 8.962 2.653 -1.655 1.00 8.29 C ATOM 887 C LEU A 56 10.383 3.112 -1.201 1.00 8.05 C ATOM 888 O LEU A 56 10.682 3.074 0.047 1.00 10.17 O ATOM 889 CB LEU A 56 9.088 1.238 -2.161 1.00 6.60 C ATOM 890 CG LEU A 56 7.714 0.683 -2.552 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.762 -0.675 -3.220 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.786 0.589 -1.321 1.00 8.64 C ATOM 0 H LEU A 56 8.321 3.023 -3.598 1.00 6.91 H new ATOM 0 HA LEU A 56 8.243 2.695 -0.837 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.756 1.212 -3.022 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.535 0.609 -1.391 1.00 6.60 H new ATOM 0 HG LEU A 56 7.324 1.393 -3.281 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.750 -0.996 -3.465 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.353 -0.610 -4.134 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.218 -1.397 -2.543 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.817 0.192 -1.625 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.232 -0.073 -0.579 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.653 1.581 -0.889 1.00 8.64 H new ATOM 904 N SER A 57 11.289 3.455 -2.120 1.00 8.92 N ATOM 905 CA SER A 57 12.603 4.131 -1.845 1.00 9.00 C ATOM 906 C SER A 57 12.595 5.442 -1.057 1.00 9.44 C ATOM 907 O SER A 57 13.364 5.625 -0.087 1.00 10.91 O ATOM 908 CB SER A 57 13.450 4.310 -3.128 1.00 10.32 C ATOM 909 OG SER A 57 12.705 5.103 -4.118 1.00 13.59 O ATOM 0 H SER A 57 11.144 3.273 -3.113 1.00 8.92 H new ATOM 0 HA SER A 57 13.059 3.413 -1.163 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.390 4.806 -2.886 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.702 3.335 -3.546 1.00 10.32 H new ATOM 0 HG SER A 57 13.249 5.212 -4.926 1.00 13.59 H new ATOM 915 N ASP A 58 11.648 6.326 -1.422 1.00 9.11 N ATOM 916 CA ASP A 58 11.358 7.600 -0.757 1.00 7.91 C ATOM 917 C ASP A 58 11.001 7.394 0.736 1.00 9.12 C ATOM 918 O ASP A 58 11.511 8.064 1.631 1.00 8.61 O ATOM 919 CB ASP A 58 10.181 8.349 -1.457 1.00 8.41 C ATOM 920 CG ASP A 58 10.048 9.848 -1.094 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.472 10.135 -0.048 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.462 10.709 -1.951 1.00 11.70 O ATOM 0 H ASP A 58 11.040 6.160 -2.224 1.00 9.11 H new ATOM 0 HA ASP A 58 12.264 8.201 -0.828 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.306 8.262 -2.536 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.248 7.845 -1.203 1.00 8.41 H new ATOM 927 N TYR A 59 10.197 6.384 1.035 1.00 7.97 N ATOM 928 CA TYR A 59 9.781 6.154 2.415 1.00 8.45 C ATOM 929 C TYR A 59 10.739 5.148 3.124 1.00 10.98 C ATOM 930 O TYR A 59 10.640 4.941 4.352 1.00 12.95 O ATOM 931 CB TYR A 59 8.325 5.508 2.334 1.00 7.94 C ATOM 932 CG TYR A 59 7.254 6.526 2.075 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.095 7.616 2.974 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.446 6.420 0.910 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.041 8.481 2.718 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.394 7.322 0.747 1.00 6.52 C ATOM 937 CZ TYR A 59 5.280 8.381 1.613 1.00 6.76 C ATOM 938 OH TYR A 59 4.211 9.271 1.358 1.00 7.63 O ATOM 0 H TYR A 59 9.824 5.720 0.356 1.00 7.97 H new ATOM 0 HA TYR A 59 9.795 7.086 2.980 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.308 4.759 1.542 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.109 4.989 3.268 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.760 7.763 3.812 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.642 5.659 0.169 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.824 9.262 3.431 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.678 7.189 -0.051 1.00 6.52 H new ATOM 0 HH TYR A 59 4.564 10.110 0.995 1.00 7.63 H new ATOM 948 N ASN A 60 11.784 4.595 2.387 1.00 12.38 N ATOM 949 CA ASN A 60 12.817 3.719 2.799 1.00 13.94 C ATOM 950 C ASN A 60 12.298 2.399 3.353 1.00 14.16 C ATOM 951 O ASN A 60 12.746 1.873 4.320 1.00 14.26 O ATOM 952 CB ASN A 60 13.693 4.466 3.815 1.00 19.23 C ATOM 953 CG ASN A 60 15.149 3.924 3.692 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.734 4.238 2.684 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.729 3.154 4.640 1.00 24.09 N ATOM 0 H ASN A 60 11.875 4.814 1.395 1.00 12.38 H new ATOM 0 HA ASN A 60 13.409 3.437 1.929 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.669 5.539 3.622 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.315 4.315 4.826 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.685 2.823 4.513 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.210 2.904 5.482 1.00 24.09 H new ATOM 962 N ILE A 61 11.305 1.790 2.630 1.00 11.08 N ATOM 963 CA ILE A 61 10.821 0.426 2.851 1.00 11.78 C ATOM 964 C ILE A 61 11.854 -0.637 2.313 1.00 13.74 C ATOM 965 O ILE A 61 12.399 -0.394 1.197 1.00 14.60 O ATOM 966 CB ILE A 61 9.473 0.323 2.140 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.500 1.287 2.820 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.808 -1.167 2.227 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.075 1.548 2.226 1.00 11.42 C ATOM 0 H ILE A 61 10.822 2.262 1.866 1.00 11.08 H new ATOM 0 HA ILE A 61 10.706 0.215 3.914 1.00 11.78 H new ATOM 0 HB ILE A 61 9.648 0.556 1.090 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.360 0.932 3.841 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.001 2.253 2.885 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.853 -1.170 1.702 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.478 -1.892 1.765 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.649 -1.434 3.272 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.543 2.261 2.856 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.169 1.953 1.218 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.519 0.611 2.190 1.00 11.42 H new ATOM 981 N GLN A 62 12.089 -1.769 3.014 1.00 13.97 N ATOM 982 CA GLN A 62 12.931 -2.813 2.580 1.00 15.52 C ATOM 983 C GLN A 62 12.196 -4.124 2.641 1.00 13.94 C ATOM 984 O GLN A 62 10.968 -4.185 2.876 1.00 12.15 O ATOM 985 CB GLN A 62 14.161 -2.831 3.478 1.00 19.53 C ATOM 986 CG GLN A 62 14.986 -1.506 3.392 1.00 26.38 C ATOM 987 CD GLN A 62 16.136 -1.540 4.315 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.431 -0.674 5.125 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.028 -2.549 4.073 1.00 32.71 N ATOM 0 H GLN A 62 11.664 -1.949 3.924 1.00 13.97 H new ATOM 0 HA GLN A 62 13.238 -2.656 1.546 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.851 -2.995 4.510 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.798 -3.670 3.199 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.338 -1.358 2.371 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.345 -0.658 3.634 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.800 -3.281 3.400 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.921 -2.569 4.565 1.00 32.71 H new ATOM 998 N LYS A 63 12.946 -5.269 2.430 1.00 11.73 N ATOM 999 CA LYS A 63 12.485 -6.620 2.321 1.00 11.97 C ATOM 1000 C LYS A 63 11.836 -7.135 3.529 1.00 10.41 C ATOM 1001 O LYS A 63 12.297 -6.856 4.651 1.00 9.59 O ATOM 1002 CB LYS A 63 13.645 -7.589 1.919 1.00 13.73 C ATOM 1003 CG LYS A 63 14.877 -7.675 2.859 1.00 16.98 C ATOM 1004 CD LYS A 63 15.842 -8.835 2.528 1.00 20.19 C ATOM 1005 CE LYS A 63 16.868 -9.202 3.606 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.696 -10.366 3.263 1.00 25.97 N ATOM 0 H LYS A 63 13.960 -5.214 2.331 1.00 11.73 H new ATOM 0 HA LYS A 63 11.729 -6.587 1.537 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.226 -8.591 1.824 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.998 -7.296 0.930 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.426 -6.734 2.809 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.530 -7.787 3.886 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.247 -9.721 2.308 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.382 -8.579 1.616 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.518 -8.345 3.783 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.344 -9.403 4.540 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.365 -10.556 4.036 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.086 -11.196 3.122 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.224 -10.171 2.388 1.00 25.97 H new ATOM 1020 N GLU A 64 10.714 -7.881 3.368 1.00 10.04 N ATOM 1021 CA GLU A 64 9.994 -8.422 4.523 1.00 10.94 C ATOM 1022 C GLU A 64 9.198 -7.456 5.378 1.00 9.74 C ATOM 1023 O GLU A 64 8.626 -7.830 6.391 1.00 9.42 O ATOM 1024 CB GLU A 64 10.829 -9.407 5.372 1.00 18.31 C ATOM 1025 CG GLU A 64 11.738 -10.409 4.618 1.00 24.16 C ATOM 1026 CD GLU A 64 12.681 -11.230 5.488 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.031 -10.951 6.630 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.111 -12.232 4.863 1.00 31.72 O ATOM 0 H GLU A 64 10.303 -8.112 2.463 1.00 10.04 H new ATOM 0 HA GLU A 64 9.212 -8.992 4.022 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.458 -8.823 6.044 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.142 -9.979 5.995 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.104 -11.094 4.055 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.333 -9.856 3.891 1.00 24.16 H new ATOM 1035 N SER A 65 9.140 -6.168 5.055 1.00 6.85 N ATOM 1036 CA SER A 65 8.464 -5.092 5.808 1.00 6.90 C ATOM 1037 C SER A 65 6.935 -5.282 5.701 1.00 4.72 C ATOM 1038 O SER A 65 6.454 -5.686 4.629 1.00 3.91 O ATOM 1039 CB SER A 65 8.822 -3.660 5.396 1.00 7.28 C ATOM 1040 OG SER A 65 8.514 -2.759 6.454 1.00 10.56 O ATOM 0 H SER A 65 9.589 -5.815 4.210 1.00 6.85 H new ATOM 0 HA SER A 65 8.825 -5.192 6.832 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.882 -3.597 5.151 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.270 -3.382 4.498 1.00 7.28 H new ATOM 0 HG SER A 65 7.997 -2.005 6.101 1.00 10.56 H new ATOM 1046 N THR A 66 6.171 -4.979 6.754 1.00 4.48 N ATOM 1047 CA THR A 66 4.727 -5.139 6.715 1.00 3.80 C ATOM 1048 C THR A 66 4.043 -3.776 6.695 1.00 4.60 C ATOM 1049 O THR A 66 4.305 -2.974 7.615 1.00 5.33 O ATOM 1050 CB THR A 66 4.207 -5.857 7.910 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.689 -7.218 7.762 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.665 -6.015 7.869 1.00 3.40 C ATOM 0 H THR A 66 6.533 -4.623 7.639 1.00 4.48 H new ATOM 0 HA THR A 66 4.511 -5.714 5.814 1.00 3.80 H new ATOM 0 HB THR A 66 4.509 -5.319 8.809 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.384 -7.757 8.521 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.330 -6.545 8.761 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.199 -5.030 7.835 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.381 -6.581 6.982 1.00 3.40 H new ATOM 1060 N LEU A 67 3.168 -3.515 5.677 1.00 4.17 N ATOM 1061 CA LEU A 67 2.293 -2.341 5.674 1.00 3.85 C ATOM 1062 C LEU A 67 0.952 -2.680 6.218 1.00 3.80 C ATOM 1063 O LEU A 67 0.470 -3.829 6.323 1.00 5.54 O ATOM 1064 CB LEU A 67 2.083 -1.826 4.261 1.00 7.18 C ATOM 1065 CG LEU A 67 3.203 -1.904 3.178 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.591 -1.552 1.838 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.438 -0.978 3.447 1.00 11.66 C ATOM 0 H LEU A 67 3.064 -4.112 4.857 1.00 4.17 H new ATOM 0 HA LEU A 67 2.778 -1.584 6.290 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.219 -2.355 3.859 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.802 -0.776 4.347 1.00 7.18 H new ATOM 0 HG LEU A 67 3.592 -2.922 3.200 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.357 -1.600 1.064 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.795 -2.259 1.605 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.180 -0.543 1.879 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.165 -1.098 2.644 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.111 0.061 3.488 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.898 -1.252 4.396 1.00 11.66 H new ATOM 1079 N HIS A 68 0.161 -1.655 6.564 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.186 -1.717 7.074 1.00 4.17 C ATOM 1081 C HIS A 68 -2.178 -1.074 6.082 1.00 5.32 C ATOM 1082 O HIS A 68 -1.951 0.031 5.648 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.324 -0.925 8.414 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.392 -1.472 9.519 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.833 -0.877 9.778 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.391 -2.594 10.284 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.457 -1.585 10.674 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.783 -2.667 11.018 1.00 16.30 N ATOM 0 H HIS A 68 0.487 -0.692 6.482 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.408 -2.773 7.226 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.096 0.126 8.237 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.357 -0.973 8.757 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.188 -3.322 10.316 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.418 -1.318 11.089 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.063 -3.394 11.676 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.329 -1.703 5.769 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.251 -1.189 4.759 1.00 3.97 C ATOM 1098 C LEU A 69 -5.532 -0.794 5.421 1.00 5.07 C ATOM 1099 O LEU A 69 -6.111 -1.473 6.270 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.605 -2.261 3.753 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.617 -1.852 2.588 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.046 -0.738 1.731 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.068 -3.072 1.751 1.00 9.96 C ATOM 0 H LEU A 69 -3.635 -2.571 6.208 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.765 -0.348 4.264 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.682 -2.612 3.292 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.033 -3.105 4.293 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.519 -1.462 3.060 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.758 -0.481 0.946 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.858 0.138 2.351 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.111 -1.070 1.279 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.755 -2.744 0.971 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.197 -3.541 1.293 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.570 -3.792 2.398 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.063 0.368 5.072 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.230 0.907 5.696 1.00 6.26 C ATOM 1117 C VAL A 70 -8.088 1.115 4.415 1.00 9.22 C ATOM 1118 O VAL A 70 -7.540 1.559 3.439 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.096 2.174 6.479 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.282 2.348 7.394 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.764 2.258 7.240 1.00 8.54 C ATOM 0 H VAL A 70 -5.679 0.960 4.336 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.611 0.259 6.486 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.085 3.003 5.771 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.173 3.274 7.959 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.196 2.390 6.801 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.336 1.506 8.084 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.719 3.197 7.791 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.690 1.424 7.938 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.937 2.213 6.532 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.382 0.900 4.457 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.295 1.197 3.412 1.00 16.06 C ATOM 1133 C LEU A 71 -11.076 2.493 3.740 1.00 18.09 C ATOM 1134 O LEU A 71 -11.324 2.874 4.892 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.190 0.018 2.924 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.420 -1.155 2.265 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.437 -2.263 1.842 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.567 -0.648 1.043 1.00 19.57 C ATOM 0 H LEU A 71 -9.837 0.490 5.273 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.687 1.377 2.525 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.753 -0.368 3.774 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.917 0.404 2.209 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.720 -1.582 2.983 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.901 -3.091 1.378 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.969 -2.624 2.722 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.151 -1.849 1.130 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.036 -1.488 0.597 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.227 -0.200 0.300 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.847 0.096 1.385 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.464 3.245 2.700 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.983 4.588 2.827 1.00 25.83 C ATOM 1152 C ARG A 72 -13.406 4.669 2.358 1.00 27.74 C ATOM 1153 O ARG A 72 -13.804 4.002 1.377 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.119 5.320 1.793 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.416 6.803 1.447 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.487 7.403 0.386 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.892 8.810 0.235 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.578 9.654 -0.722 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.685 9.388 -1.645 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.075 10.882 -0.679 1.00 35.02 N ATOM 0 H ARG A 72 -11.420 2.918 1.735 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.958 4.966 3.849 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.086 5.268 2.138 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.174 4.753 0.864 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.446 6.883 1.098 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.341 7.398 2.357 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.444 7.329 0.695 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.578 6.868 -0.559 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.496 9.178 0.970 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.199 8.491 -1.641 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.477 10.078 -2.367 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.689 11.157 0.087 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.843 11.552 -1.412 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.215 5.550 3.064 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.553 6.037 2.741 1.00 30.76 C ATOM 1176 C LEU A 73 -15.411 7.520 2.405 1.00 32.18 C ATOM 1177 O LEU A 73 -14.425 8.182 2.735 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.504 5.937 3.957 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.982 4.543 4.464 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.696 4.689 5.809 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.969 3.942 3.446 1.00 29.11 C ATOM 0 H LEU A 73 -13.887 5.951 3.943 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.962 5.443 1.924 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.013 6.434 4.793 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.395 6.518 3.719 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.114 3.893 4.580 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.026 3.709 6.154 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.011 5.119 6.540 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.560 5.343 5.693 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.305 2.967 3.798 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.828 4.604 3.337 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.473 3.829 2.482 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.344 8.112 1.602 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.136 9.446 1.030 1.00 35.33 C ATOM 1195 C ARG A 74 -16.233 10.555 2.088 1.00 36.22 C ATOM 1196 O ARG A 74 -15.641 11.629 1.882 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.074 9.776 -0.149 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.079 8.985 -1.468 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.839 9.232 -2.339 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.710 8.476 -1.751 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.477 8.387 -2.321 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.037 9.305 -3.172 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.723 7.323 -2.047 1.00 41.93 N ATOM 0 H ARG A 74 -17.232 7.679 1.348 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.120 9.413 0.637 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.090 9.729 0.243 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.882 10.816 -0.414 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.148 7.921 -1.243 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.970 9.249 -2.037 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.022 8.908 -3.364 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.606 10.296 -2.378 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.865 7.993 -0.866 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.627 10.101 -3.413 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.109 9.214 -3.585 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.073 6.597 -1.422 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.796 7.234 -2.462 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.988 10.379 3.130 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.085 11.266 4.244 1.00 36.07 C ATOM 1219 C GLY A 75 -15.921 11.105 5.209 1.00 36.16 C ATOM 1220 O GLY A 75 -15.851 11.948 6.126 1.00 36.26 O ATOM 0 H GLY A 75 -17.589 9.561 3.228 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.118 12.295 3.885 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.021 11.082 4.772 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.030 10.088 5.055 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.901 9.930 5.972 1.00 36.19 C ATOM 1226 C GLY A 76 -12.588 9.793 5.268 1.00 36.20 C ATOM 1227 O GLY A 76 -11.731 9.078 5.876 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.331 10.373 4.219 1.00 0.00 O ATOM 0 H GLY A 76 -15.081 9.386 4.316 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.860 10.790 6.640 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.066 9.051 6.594 1.00 36.19 H new TER 1232 GLY A 76