USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 3 TYR OH : rot 165:sc= -5.01! USER MOD Set 2.2: A 45 TYR OH : rot 23:sc= -1.48 USER MOD Single : A 2 THR OG1 : rot 14:sc= 0.648 USER MOD Single : A 8 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.07) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.579 K(o=-0.58,f=-5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.935 K(o=-0.94,f=-1.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 110:sc= -2.86! USER MOD Single : A 44 THR OG1 : rot -54:sc= -0.0515 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.933 USER MOD Single : A 53 THR OG1 : rot 170:sc= -0.938 USER MOD Single : A 55 THR OG1 : rot 96:sc= 0.549 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 5.042 -10.144 -2.930 1.00 0.00 N ATOM 18 CA THR A 2 5.615 -8.810 -3.061 1.00 0.00 C ATOM 19 C THR A 2 4.527 -7.745 -3.043 1.00 0.00 C ATOM 20 O THR A 2 3.584 -7.790 -3.834 1.00 0.00 O ATOM 21 CB THR A 2 6.426 -8.706 -4.354 1.00 0.00 C ATOM 22 OG1 THR A 2 7.130 -7.478 -4.406 1.00 0.00 O ATOM 23 CG2 THR A 2 5.578 -8.803 -5.605 1.00 0.00 C ATOM 0 HA THR A 2 6.276 -8.641 -2.211 1.00 0.00 H new ATOM 0 HB THR A 2 7.110 -9.554 -4.334 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.120 -7.057 -3.521 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.217 -8.722 -6.485 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.060 -9.762 -5.620 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.846 -7.995 -5.612 1.00 0.00 H new ATOM 31 N TYR A 3 4.663 -6.786 -2.134 1.00 0.00 N ATOM 32 CA TYR A 3 3.694 -5.705 -2.010 1.00 0.00 C ATOM 33 C TYR A 3 4.210 -4.437 -2.680 1.00 0.00 C ATOM 34 O TYR A 3 5.385 -4.088 -2.544 1.00 0.00 O ATOM 35 CB TYR A 3 3.384 -5.442 -0.536 1.00 0.00 C ATOM 36 CG TYR A 3 2.076 -6.043 -0.082 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.884 -5.343 -0.210 1.00 0.00 C ATOM 38 CD2 TYR A 3 2.031 -7.318 0.462 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.316 -5.899 0.190 1.00 0.00 C ATOM 40 CE2 TYR A 3 0.838 -7.880 0.867 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.332 -7.168 0.729 1.00 0.00 C ATOM 42 OH TYR A 3 -1.525 -7.728 1.123 1.00 0.00 O ATOM 0 H TYR A 3 5.437 -6.736 -1.471 1.00 0.00 H new ATOM 0 HA TYR A 3 2.775 -6.006 -2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.192 -5.845 0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.360 -4.366 -0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.895 -4.348 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.946 -7.881 0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.236 -5.343 0.081 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.822 -8.874 1.290 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.407 -8.692 1.253 1.00 0.00 H new ATOM 52 N LYS A 4 3.332 -3.752 -3.408 1.00 0.00 N ATOM 53 CA LYS A 4 3.708 -2.524 -4.103 1.00 0.00 C ATOM 54 C LYS A 4 2.980 -1.314 -3.528 1.00 0.00 C ATOM 55 O LYS A 4 1.764 -1.338 -3.339 1.00 0.00 O ATOM 56 CB LYS A 4 3.408 -2.645 -5.599 1.00 0.00 C ATOM 57 CG LYS A 4 3.996 -3.891 -6.242 1.00 0.00 C ATOM 58 CD LYS A 4 3.810 -3.881 -7.749 1.00 0.00 C ATOM 59 CE LYS A 4 2.599 -4.699 -8.167 1.00 0.00 C ATOM 60 NZ LYS A 4 2.162 -4.370 -9.543 1.00 0.00 N ATOM 0 H LYS A 4 2.357 -4.026 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 4 4.779 -2.379 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.328 -2.647 -5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.797 -1.765 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.058 -3.957 -6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.521 -4.777 -5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.694 -2.854 -8.095 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.703 -4.280 -8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.839 -5.761 -8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.779 -4.517 -7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.334 -4.948 -9.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.909 -3.363 -9.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.935 -4.568 -10.210 1.00 0.00 H new ATOM 74 N LEU A 5 3.736 -0.255 -3.245 1.00 0.00 N ATOM 75 CA LEU A 5 3.163 0.968 -2.695 1.00 0.00 C ATOM 76 C LEU A 5 3.593 2.186 -3.508 1.00 0.00 C ATOM 77 O LEU A 5 4.752 2.302 -3.909 1.00 0.00 O ATOM 78 CB LEU A 5 3.581 1.143 -1.231 1.00 0.00 C ATOM 79 CG LEU A 5 3.307 2.528 -0.634 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.817 2.830 -0.657 1.00 0.00 C ATOM 81 CD2 LEU A 5 3.851 2.612 0.784 1.00 0.00 C ATOM 0 H LEU A 5 4.745 -0.221 -3.388 1.00 0.00 H new ATOM 0 HA LEU A 5 2.078 0.884 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.061 0.397 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.647 0.933 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 5 3.817 3.276 -1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.639 3.817 -0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.458 2.810 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.285 2.080 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.648 3.602 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.368 1.857 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.927 2.438 0.772 1.00 0.00 H new ATOM 93 N ILE A 6 2.652 3.090 -3.746 1.00 0.00 N ATOM 94 CA ILE A 6 2.929 4.302 -4.508 1.00 0.00 C ATOM 95 C ILE A 6 2.325 5.524 -3.823 1.00 0.00 C ATOM 96 O ILE A 6 1.109 5.615 -3.654 1.00 0.00 O ATOM 97 CB ILE A 6 2.378 4.206 -5.943 1.00 0.00 C ATOM 98 CG1 ILE A 6 0.958 3.634 -5.937 1.00 0.00 C ATOM 99 CG2 ILE A 6 3.295 3.353 -6.807 1.00 0.00 C ATOM 100 CD1 ILE A 6 0.161 3.982 -7.173 1.00 0.00 C ATOM 0 H ILE A 6 1.688 3.007 -3.422 1.00 0.00 H new ATOM 0 HA ILE A 6 4.013 4.408 -4.554 1.00 0.00 H new ATOM 0 HB ILE A 6 2.340 5.210 -6.366 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.012 2.549 -5.843 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.430 4.004 -5.058 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.892 3.295 -7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.288 3.802 -6.837 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.363 2.350 -6.385 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.834 3.544 -7.100 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.075 5.065 -7.257 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.667 3.588 -8.055 1.00 0.00 H new ATOM 112 N LEU A 7 3.181 6.460 -3.427 1.00 0.00 N ATOM 113 CA LEU A 7 2.725 7.672 -2.758 1.00 0.00 C ATOM 114 C LEU A 7 2.868 8.888 -3.667 1.00 0.00 C ATOM 115 O LEU A 7 3.907 9.081 -4.303 1.00 0.00 O ATOM 116 CB LEU A 7 3.501 7.905 -1.462 1.00 0.00 C ATOM 117 CG LEU A 7 3.331 6.814 -0.399 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.594 5.974 -0.282 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.973 7.432 0.946 1.00 0.00 C ATOM 0 H LEU A 7 4.191 6.403 -3.557 1.00 0.00 H new ATOM 0 HA LEU A 7 1.670 7.536 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.560 7.995 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.188 8.858 -1.036 1.00 0.00 H new ATOM 0 HG LEU A 7 2.515 6.160 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.451 5.206 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.806 5.501 -1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.431 6.613 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.856 6.643 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.768 8.110 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.039 7.986 0.855 1.00 0.00 H new ATOM 131 N ASN A 8 1.822 9.708 -3.721 1.00 0.00 N ATOM 132 CA ASN A 8 1.835 10.906 -4.547 1.00 0.00 C ATOM 133 C ASN A 8 1.578 12.153 -3.705 1.00 0.00 C ATOM 134 O ASN A 8 0.438 12.454 -3.355 1.00 0.00 O ATOM 135 CB ASN A 8 0.784 10.800 -5.654 1.00 0.00 C ATOM 136 CG ASN A 8 0.854 9.477 -6.391 1.00 0.00 C ATOM 137 OD1 ASN A 8 1.374 9.401 -7.505 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.328 8.426 -5.774 1.00 0.00 N ATOM 0 H ASN A 8 0.956 9.563 -3.202 1.00 0.00 H new ATOM 0 HA ASN A 8 2.823 10.992 -4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.209 10.920 -5.221 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.923 11.616 -6.363 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.345 7.510 -6.223 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.093 8.534 -4.851 1.00 0.00 H new ATOM 145 N LEU A 9 2.647 12.873 -3.381 1.00 0.00 N ATOM 146 CA LEU A 9 2.534 14.087 -2.579 1.00 0.00 C ATOM 147 C LEU A 9 2.427 15.316 -3.471 1.00 0.00 C ATOM 148 O LEU A 9 2.473 15.211 -4.697 1.00 0.00 O ATOM 149 CB LEU A 9 3.740 14.224 -1.644 1.00 0.00 C ATOM 150 CG LEU A 9 3.560 13.613 -0.253 1.00 0.00 C ATOM 151 CD1 LEU A 9 4.837 13.764 0.562 1.00 0.00 C ATOM 152 CD2 LEU A 9 2.385 14.258 0.468 1.00 0.00 C ATOM 0 H LEU A 9 3.599 12.638 -3.660 1.00 0.00 H new ATOM 0 HA LEU A 9 1.627 14.013 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.603 13.757 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.973 15.283 -1.531 1.00 0.00 H new ATOM 0 HG LEU A 9 3.347 12.550 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.693 13.324 1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.655 13.254 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.078 14.822 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.274 13.810 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.566 15.328 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.473 14.099 -0.108 1.00 0.00 H new ATOM 164 N LYS A 10 2.278 16.477 -2.849 1.00 0.00 N ATOM 165 CA LYS A 10 2.173 17.729 -3.590 1.00 0.00 C ATOM 166 C LYS A 10 3.543 18.224 -4.034 1.00 0.00 C ATOM 167 O LYS A 10 3.668 18.923 -5.034 1.00 0.00 O ATOM 168 CB LYS A 10 1.487 18.795 -2.732 1.00 0.00 C ATOM 169 CG LYS A 10 -0.023 18.801 -2.869 1.00 0.00 C ATOM 170 CD LYS A 10 -0.495 19.871 -3.842 1.00 0.00 C ATOM 171 CE LYS A 10 -1.882 20.370 -3.488 1.00 0.00 C ATOM 172 NZ LYS A 10 -2.950 19.618 -4.203 1.00 0.00 N ATOM 0 H LYS A 10 2.227 16.580 -1.835 1.00 0.00 H new ATOM 0 HA LYS A 10 1.573 17.542 -4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.749 18.632 -1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.873 19.776 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.361 17.823 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.476 18.971 -1.893 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.206 20.706 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.500 19.467 -4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.035 20.281 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.959 21.429 -3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.881 19.993 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.821 19.724 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.895 18.611 -3.949 1.00 0.00 H new ATOM 186 N GLN A 11 4.572 17.851 -3.277 1.00 0.00 N ATOM 187 CA GLN A 11 5.941 18.262 -3.599 1.00 0.00 C ATOM 188 C GLN A 11 6.579 17.293 -4.590 1.00 0.00 C ATOM 189 O GLN A 11 7.151 17.713 -5.599 1.00 0.00 O ATOM 190 CB GLN A 11 6.784 18.330 -2.323 1.00 0.00 C ATOM 191 CG GLN A 11 6.106 19.080 -1.186 1.00 0.00 C ATOM 192 CD GLN A 11 6.031 20.565 -1.428 1.00 0.00 C ATOM 193 OE1 GLN A 11 6.120 21.026 -2.571 1.00 0.00 O ATOM 194 NE2 GLN A 11 5.884 21.332 -0.356 1.00 0.00 N ATOM 0 H GLN A 11 4.488 17.270 -2.443 1.00 0.00 H new ATOM 0 HA GLN A 11 5.902 19.250 -4.057 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.012 17.316 -1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.734 18.813 -2.550 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.098 18.688 -1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 11 6.650 18.895 -0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.815 20.908 0.569 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.840 22.346 -0.457 1.00 0.00 H new ATOM 203 N ALA A 12 6.480 16.000 -4.298 1.00 0.00 N ATOM 204 CA ALA A 12 7.052 14.980 -5.167 1.00 0.00 C ATOM 205 C ALA A 12 6.361 13.634 -4.965 1.00 0.00 C ATOM 206 O ALA A 12 5.885 13.328 -3.872 1.00 0.00 O ATOM 207 CB ALA A 12 8.543 14.844 -4.915 1.00 0.00 C ATOM 0 H ALA A 12 6.011 15.636 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 12 6.894 15.293 -6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.955 14.078 -5.572 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.034 15.796 -5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.712 14.560 -3.876 1.00 0.00 H new ATOM 213 N LYS A 13 6.309 12.838 -6.029 1.00 0.00 N ATOM 214 CA LYS A 13 5.672 11.520 -5.967 1.00 0.00 C ATOM 215 C LYS A 13 6.721 10.416 -6.039 1.00 0.00 C ATOM 216 O LYS A 13 7.513 10.354 -6.977 1.00 0.00 O ATOM 217 CB LYS A 13 4.672 11.370 -7.110 1.00 0.00 C ATOM 218 CG LYS A 13 3.677 12.515 -7.207 1.00 0.00 C ATOM 219 CD LYS A 13 3.315 12.818 -8.653 1.00 0.00 C ATOM 220 CE LYS A 13 4.059 14.041 -9.177 1.00 0.00 C ATOM 221 NZ LYS A 13 3.196 15.252 -9.180 1.00 0.00 N ATOM 0 H LYS A 13 6.697 13.078 -6.941 1.00 0.00 H new ATOM 0 HA LYS A 13 5.143 11.433 -5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.218 11.294 -8.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.126 10.436 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.775 12.262 -6.650 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.099 13.406 -6.742 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.550 11.955 -9.275 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.241 12.984 -8.732 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.939 14.223 -8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.414 13.845 -10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.737 16.063 -9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.369 15.087 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.878 15.454 -8.211 1.00 0.00 H new ATOM 235 N GLU A 14 6.716 9.542 -5.040 1.00 0.00 N ATOM 236 CA GLU A 14 7.666 8.437 -4.989 1.00 0.00 C ATOM 237 C GLU A 14 6.945 7.092 -4.999 1.00 0.00 C ATOM 238 O GLU A 14 5.862 6.953 -4.429 1.00 0.00 O ATOM 239 CB GLU A 14 8.540 8.549 -3.738 1.00 0.00 C ATOM 240 CG GLU A 14 9.067 9.951 -3.487 1.00 0.00 C ATOM 241 CD GLU A 14 10.239 10.301 -4.384 1.00 0.00 C ATOM 242 OE1 GLU A 14 10.303 9.769 -5.513 1.00 0.00 O ATOM 243 OE2 GLU A 14 11.092 11.103 -3.959 1.00 0.00 O ATOM 0 H GLU A 14 6.066 9.577 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 14 8.298 8.494 -5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.962 8.227 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.383 7.864 -3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.264 10.671 -3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.373 10.039 -2.444 1.00 0.00 H new ATOM 250 N GLU A 15 7.553 6.104 -5.648 1.00 0.00 N ATOM 251 CA GLU A 15 6.973 4.769 -5.733 1.00 0.00 C ATOM 252 C GLU A 15 8.048 3.701 -5.561 1.00 0.00 C ATOM 253 O GLU A 15 9.170 3.849 -6.041 1.00 0.00 O ATOM 254 CB GLU A 15 6.266 4.583 -7.077 1.00 0.00 C ATOM 255 CG GLU A 15 7.110 4.990 -8.270 1.00 0.00 C ATOM 256 CD GLU A 15 6.712 6.342 -8.833 1.00 0.00 C ATOM 257 OE1 GLU A 15 6.356 7.234 -8.036 1.00 0.00 O ATOM 258 OE2 GLU A 15 6.757 6.505 -10.072 1.00 0.00 O ATOM 0 H GLU A 15 8.450 6.204 -6.124 1.00 0.00 H new ATOM 0 HA GLU A 15 6.245 4.662 -4.929 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.980 3.537 -7.185 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.346 5.167 -7.078 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.159 5.018 -7.975 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.018 4.234 -9.050 1.00 0.00 H new ATOM 265 N ALA A 16 7.699 2.620 -4.867 1.00 0.00 N ATOM 266 CA ALA A 16 8.638 1.530 -4.634 1.00 0.00 C ATOM 267 C ALA A 16 7.912 0.209 -4.394 1.00 0.00 C ATOM 268 O ALA A 16 6.706 0.188 -4.147 1.00 0.00 O ATOM 269 CB ALA A 16 9.541 1.856 -3.455 1.00 0.00 C ATOM 0 H ALA A 16 6.775 2.477 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 16 9.248 1.418 -5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.237 1.034 -3.292 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.099 2.768 -3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.934 2.000 -2.561 1.00 0.00 H new ATOM 275 N ILE A 17 8.656 -0.889 -4.465 1.00 0.00 N ATOM 276 CA ILE A 17 8.091 -2.216 -4.252 1.00 0.00 C ATOM 277 C ILE A 17 8.828 -2.947 -3.134 1.00 0.00 C ATOM 278 O ILE A 17 10.051 -2.859 -3.025 1.00 0.00 O ATOM 279 CB ILE A 17 8.153 -3.067 -5.536 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.593 -2.286 -6.725 1.00 0.00 C ATOM 281 CG2 ILE A 17 7.395 -4.371 -5.344 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.186 -1.773 -6.508 1.00 0.00 C ATOM 0 H ILE A 17 9.655 -0.886 -4.669 1.00 0.00 H new ATOM 0 HA ILE A 17 7.047 -2.077 -3.970 1.00 0.00 H new ATOM 0 HB ILE A 17 9.196 -3.304 -5.745 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.250 -1.442 -6.935 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.605 -2.926 -7.607 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.448 -4.961 -6.259 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.841 -4.933 -4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.352 -4.155 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.856 -1.229 -7.393 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.516 -2.614 -6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.171 -1.106 -5.646 1.00 0.00 H new ATOM 294 N LYS A 18 8.078 -3.659 -2.297 1.00 0.00 N ATOM 295 CA LYS A 18 8.668 -4.393 -1.181 1.00 0.00 C ATOM 296 C LYS A 18 8.117 -5.815 -1.106 1.00 0.00 C ATOM 297 O LYS A 18 7.150 -6.154 -1.788 1.00 0.00 O ATOM 298 CB LYS A 18 8.404 -3.666 0.144 1.00 0.00 C ATOM 299 CG LYS A 18 8.238 -2.158 0.013 1.00 0.00 C ATOM 300 CD LYS A 18 9.180 -1.408 0.939 1.00 0.00 C ATOM 301 CE LYS A 18 10.446 -0.976 0.217 1.00 0.00 C ATOM 302 NZ LYS A 18 11.507 -2.018 0.287 1.00 0.00 N ATOM 0 H LYS A 18 7.064 -3.743 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 18 9.743 -4.445 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.504 -4.080 0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.229 -3.870 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.426 -1.859 -1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.208 -1.884 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.673 -0.531 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.442 -2.043 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.214 -0.763 -0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.817 -0.050 0.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.354 -1.686 -0.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.747 -2.203 1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.163 -2.894 -0.155 1.00 0.00 H new ATOM 316 N GLU A 19 8.735 -6.636 -0.263 1.00 0.00 N ATOM 317 CA GLU A 19 8.306 -8.022 -0.084 1.00 0.00 C ATOM 318 C GLU A 19 7.519 -8.172 1.214 1.00 0.00 C ATOM 319 O GLU A 19 7.889 -7.614 2.244 1.00 0.00 O ATOM 320 CB GLU A 19 9.517 -8.957 -0.075 1.00 0.00 C ATOM 321 CG GLU A 19 10.476 -8.697 1.076 1.00 0.00 C ATOM 322 CD GLU A 19 11.929 -8.842 0.664 1.00 0.00 C ATOM 323 OE1 GLU A 19 12.253 -8.507 -0.495 1.00 0.00 O ATOM 324 OE2 GLU A 19 12.741 -9.289 1.500 1.00 0.00 O ATOM 0 H GLU A 19 9.536 -6.367 0.308 1.00 0.00 H new ATOM 0 HA GLU A 19 7.659 -8.293 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.169 -9.989 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.055 -8.851 -1.017 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.310 -7.692 1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.261 -9.391 1.888 1.00 0.00 H new ATOM 331 N LEU A 20 6.427 -8.928 1.157 1.00 0.00 N ATOM 332 CA LEU A 20 5.584 -9.143 2.328 1.00 0.00 C ATOM 333 C LEU A 20 4.944 -10.532 2.295 1.00 0.00 C ATOM 334 O LEU A 20 5.057 -11.250 1.301 1.00 0.00 O ATOM 335 CB LEU A 20 4.496 -8.063 2.395 1.00 0.00 C ATOM 336 CG LEU A 20 4.519 -7.171 3.639 1.00 0.00 C ATOM 337 CD1 LEU A 20 3.945 -7.909 4.835 1.00 0.00 C ATOM 338 CD2 LEU A 20 5.929 -6.682 3.933 1.00 0.00 C ATOM 0 H LEU A 20 6.105 -9.402 0.313 1.00 0.00 H new ATOM 0 HA LEU A 20 6.210 -9.078 3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.586 -7.428 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.523 -8.550 2.338 1.00 0.00 H new ATOM 0 HG LEU A 20 3.896 -6.299 3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.970 -7.259 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.915 -8.196 4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.538 -8.803 5.030 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.917 -6.051 4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.582 -7.537 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.299 -6.107 3.084 1.00 0.00 H new ATOM 350 N VAL A 21 4.275 -10.903 3.384 1.00 0.00 N ATOM 351 CA VAL A 21 3.622 -12.204 3.470 1.00 0.00 C ATOM 352 C VAL A 21 2.103 -12.061 3.440 1.00 0.00 C ATOM 353 O VAL A 21 1.399 -12.917 2.905 1.00 0.00 O ATOM 354 CB VAL A 21 4.030 -12.956 4.752 1.00 0.00 C ATOM 355 CG1 VAL A 21 3.514 -14.387 4.719 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.539 -12.929 4.931 1.00 0.00 C ATOM 0 H VAL A 21 4.172 -10.322 4.216 1.00 0.00 H new ATOM 0 HA VAL A 21 3.948 -12.778 2.602 1.00 0.00 H new ATOM 0 HB VAL A 21 3.578 -12.451 5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.812 -14.902 5.632 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.427 -14.380 4.644 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.934 -14.905 3.857 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.807 -13.465 5.841 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.016 -13.407 4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.878 -11.896 5.005 1.00 0.00 H new ATOM 366 N ASP A 22 1.604 -10.972 4.020 1.00 0.00 N ATOM 367 CA ASP A 22 0.169 -10.714 4.059 1.00 0.00 C ATOM 368 C ASP A 22 -0.109 -9.217 3.964 1.00 0.00 C ATOM 369 O ASP A 22 0.816 -8.409 3.906 1.00 0.00 O ATOM 370 CB ASP A 22 -0.438 -11.284 5.343 1.00 0.00 C ATOM 371 CG ASP A 22 -1.322 -12.487 5.081 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.225 -12.383 4.225 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.112 -13.532 5.732 1.00 0.00 O ATOM 0 H ASP A 22 2.173 -10.255 4.469 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.293 -11.207 3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.363 -11.567 6.026 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.022 -10.509 5.841 1.00 0.00 H new ATOM 378 N ALA A 23 -1.389 -8.850 3.949 1.00 0.00 N ATOM 379 CA ALA A 23 -1.771 -7.447 3.860 1.00 0.00 C ATOM 380 C ALA A 23 -1.763 -6.787 5.231 1.00 0.00 C ATOM 381 O ALA A 23 -1.212 -5.700 5.395 1.00 0.00 O ATOM 382 CB ALA A 23 -3.137 -7.301 3.214 1.00 0.00 C ATOM 0 H ALA A 23 -2.172 -9.501 3.997 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.034 -6.942 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.402 -6.245 3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.111 -7.723 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.880 -7.830 3.811 1.00 0.00 H new ATOM 388 N ALA A 24 -2.367 -7.446 6.216 1.00 0.00 N ATOM 389 CA ALA A 24 -2.413 -6.912 7.572 1.00 0.00 C ATOM 390 C ALA A 24 -1.033 -6.410 7.975 1.00 0.00 C ATOM 391 O ALA A 24 -0.874 -5.278 8.436 1.00 0.00 O ATOM 392 CB ALA A 24 -2.903 -7.972 8.547 1.00 0.00 C ATOM 0 H ALA A 24 -2.830 -8.348 6.100 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.114 -6.077 7.600 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.931 -7.555 9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.904 -8.295 8.260 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.226 -8.826 8.526 1.00 0.00 H new ATOM 398 N THR A 25 -0.031 -7.256 7.765 1.00 0.00 N ATOM 399 CA THR A 25 1.337 -6.886 8.074 1.00 0.00 C ATOM 400 C THR A 25 1.814 -5.841 7.086 1.00 0.00 C ATOM 401 O THR A 25 2.479 -4.876 7.463 1.00 0.00 O ATOM 402 CB THR A 25 2.261 -8.111 8.031 1.00 0.00 C ATOM 403 OG1 THR A 25 2.070 -8.925 9.176 1.00 0.00 O ATOM 404 CG2 THR A 25 3.734 -7.756 7.961 1.00 0.00 C ATOM 0 H THR A 25 -0.143 -8.196 7.384 1.00 0.00 H new ATOM 0 HA THR A 25 1.367 -6.475 9.083 1.00 0.00 H new ATOM 0 HB THR A 25 1.990 -8.641 7.118 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.667 -9.701 9.129 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.328 -8.670 7.933 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.925 -7.172 7.061 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.009 -7.171 8.838 1.00 0.00 H new ATOM 412 N ALA A 26 1.463 -6.030 5.817 1.00 0.00 N ATOM 413 CA ALA A 26 1.852 -5.082 4.788 1.00 0.00 C ATOM 414 C ALA A 26 1.484 -3.679 5.240 1.00 0.00 C ATOM 415 O ALA A 26 2.328 -2.792 5.321 1.00 0.00 O ATOM 416 CB ALA A 26 1.177 -5.418 3.464 1.00 0.00 C ATOM 0 H ALA A 26 0.916 -6.823 5.483 1.00 0.00 H new ATOM 0 HA ALA A 26 2.929 -5.139 4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.482 -4.696 2.707 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.471 -6.419 3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.095 -5.380 3.587 1.00 0.00 H new ATOM 422 N GLU A 27 0.211 -3.512 5.573 1.00 0.00 N ATOM 423 CA GLU A 27 -0.305 -2.247 6.064 1.00 0.00 C ATOM 424 C GLU A 27 0.552 -1.730 7.212 1.00 0.00 C ATOM 425 O GLU A 27 0.749 -0.527 7.364 1.00 0.00 O ATOM 426 CB GLU A 27 -1.742 -2.437 6.544 1.00 0.00 C ATOM 427 CG GLU A 27 -2.755 -2.508 5.415 1.00 0.00 C ATOM 428 CD GLU A 27 -4.134 -2.915 5.895 1.00 0.00 C ATOM 429 OE1 GLU A 27 -4.490 -2.567 7.043 1.00 0.00 O ATOM 430 OE2 GLU A 27 -4.860 -3.582 5.125 1.00 0.00 O ATOM 0 H GLU A 27 -0.490 -4.250 5.509 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.279 -1.518 5.254 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.802 -3.352 7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.007 -1.614 7.207 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.817 -1.536 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.410 -3.221 4.666 1.00 0.00 H new ATOM 437 N LYS A 28 1.068 -2.655 8.015 1.00 0.00 N ATOM 438 CA LYS A 28 1.913 -2.291 9.145 1.00 0.00 C ATOM 439 C LYS A 28 3.234 -1.723 8.647 1.00 0.00 C ATOM 440 O LYS A 28 3.664 -0.649 9.067 1.00 0.00 O ATOM 441 CB LYS A 28 2.166 -3.508 10.037 1.00 0.00 C ATOM 442 CG LYS A 28 2.378 -3.156 11.502 1.00 0.00 C ATOM 443 CD LYS A 28 3.596 -3.859 12.078 1.00 0.00 C ATOM 444 CE LYS A 28 3.454 -5.372 12.010 1.00 0.00 C ATOM 445 NZ LYS A 28 3.372 -5.983 13.366 1.00 0.00 N ATOM 0 H LYS A 28 0.916 -3.658 7.905 1.00 0.00 H new ATOM 0 HA LYS A 28 1.400 -1.530 9.733 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.320 -4.190 9.955 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.043 -4.041 9.670 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.498 -2.077 11.603 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.493 -3.433 12.075 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.487 -3.552 11.530 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.737 -3.553 13.114 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.560 -5.628 11.442 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.304 -5.793 11.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.276 -7.015 13.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.236 -5.761 13.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.546 -5.601 13.870 1.00 0.00 H new ATOM 459 N TYR A 29 3.862 -2.451 7.731 1.00 0.00 N ATOM 460 CA TYR A 29 5.128 -2.029 7.155 1.00 0.00 C ATOM 461 C TYR A 29 4.919 -0.854 6.204 1.00 0.00 C ATOM 462 O TYR A 29 5.455 0.236 6.413 1.00 0.00 O ATOM 463 CB TYR A 29 5.775 -3.192 6.400 1.00 0.00 C ATOM 464 CG TYR A 29 7.099 -2.841 5.766 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.158 -1.998 4.661 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.292 -3.341 6.271 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.362 -1.668 4.079 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.504 -3.014 5.694 1.00 0.00 C ATOM 469 CZ TYR A 29 9.533 -2.176 4.598 1.00 0.00 C ATOM 470 OH TYR A 29 10.737 -1.850 4.019 1.00 0.00 O ATOM 0 H TYR A 29 3.512 -3.339 7.372 1.00 0.00 H new ATOM 0 HA TYR A 29 5.786 -1.714 7.965 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.921 -4.024 7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.091 -3.536 5.625 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.243 -1.595 4.252 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.272 -3.996 7.129 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.388 -1.014 3.220 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.423 -3.412 6.098 1.00 0.00 H new ATOM 0 HH TYR A 29 11.464 -2.290 4.507 1.00 0.00 H new ATOM 480 N PHE A 30 4.137 -1.093 5.156 1.00 0.00 N ATOM 481 CA PHE A 30 3.843 -0.075 4.153 1.00 0.00 C ATOM 482 C PHE A 30 3.481 1.261 4.797 1.00 0.00 C ATOM 483 O PHE A 30 4.074 2.290 4.481 1.00 0.00 O ATOM 484 CB PHE A 30 2.702 -0.559 3.244 1.00 0.00 C ATOM 485 CG PHE A 30 3.135 -1.013 1.868 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.416 -0.765 1.385 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.246 -1.698 1.053 1.00 0.00 C ATOM 488 CE1 PHE A 30 4.793 -1.189 0.128 1.00 0.00 C ATOM 489 CE2 PHE A 30 2.621 -2.125 -0.204 1.00 0.00 C ATOM 490 CZ PHE A 30 3.897 -1.871 -0.666 1.00 0.00 C ATOM 0 H PHE A 30 3.691 -1.993 4.978 1.00 0.00 H new ATOM 0 HA PHE A 30 4.741 0.084 3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.188 -1.384 3.738 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.977 0.248 3.133 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.125 -0.233 2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.246 -1.900 1.408 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.790 -0.987 -0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.917 -2.658 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.193 -2.207 -1.649 1.00 0.00 H new ATOM 500 N LYS A 31 2.508 1.240 5.704 1.00 0.00 N ATOM 501 CA LYS A 31 2.087 2.459 6.386 1.00 0.00 C ATOM 502 C LYS A 31 3.252 3.069 7.158 1.00 0.00 C ATOM 503 O LYS A 31 3.343 4.289 7.302 1.00 0.00 O ATOM 504 CB LYS A 31 0.925 2.171 7.334 1.00 0.00 C ATOM 505 CG LYS A 31 0.217 3.423 7.827 1.00 0.00 C ATOM 506 CD LYS A 31 0.429 3.638 9.315 1.00 0.00 C ATOM 507 CE LYS A 31 -0.692 4.463 9.923 1.00 0.00 C ATOM 508 NZ LYS A 31 -1.734 3.605 10.552 1.00 0.00 N ATOM 0 H LYS A 31 2.000 0.400 5.982 1.00 0.00 H new ATOM 0 HA LYS A 31 1.754 3.172 5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.203 1.531 6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.297 1.612 8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.585 4.290 7.278 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.850 3.344 7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.486 2.673 9.819 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.382 4.140 9.479 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.280 5.141 10.671 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.149 5.081 9.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.481 4.206 10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.146 2.976 9.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.304 3.034 11.307 1.00 0.00 H new ATOM 522 N LEU A 32 4.145 2.214 7.646 1.00 0.00 N ATOM 523 CA LEU A 32 5.309 2.672 8.399 1.00 0.00 C ATOM 524 C LEU A 32 6.263 3.444 7.493 1.00 0.00 C ATOM 525 O LEU A 32 6.957 4.357 7.942 1.00 0.00 O ATOM 526 CB LEU A 32 6.029 1.479 9.032 1.00 0.00 C ATOM 527 CG LEU A 32 6.063 1.492 10.562 1.00 0.00 C ATOM 528 CD1 LEU A 32 5.082 0.478 11.125 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.471 1.213 11.069 1.00 0.00 C ATOM 0 H LEU A 32 4.086 1.202 7.534 1.00 0.00 H new ATOM 0 HA LEU A 32 4.969 3.340 9.191 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.543 0.561 8.701 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.053 1.450 8.659 1.00 0.00 H new ATOM 0 HG LEU A 32 5.767 2.484 10.904 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.120 0.501 12.214 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.074 0.723 10.792 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.348 -0.519 10.774 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.475 1.226 12.159 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.797 0.234 10.717 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.151 1.978 10.694 1.00 0.00 H new ATOM 541 N TYR A 33 6.295 3.073 6.218 1.00 0.00 N ATOM 542 CA TYR A 33 7.161 3.730 5.247 1.00 0.00 C ATOM 543 C TYR A 33 6.588 5.088 4.854 1.00 0.00 C ATOM 544 O TYR A 33 7.283 6.104 4.893 1.00 0.00 O ATOM 545 CB TYR A 33 7.329 2.842 4.007 1.00 0.00 C ATOM 546 CG TYR A 33 7.901 3.563 2.805 1.00 0.00 C ATOM 547 CD1 TYR A 33 7.097 4.369 2.005 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.241 3.437 2.469 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.614 5.027 0.907 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.768 4.094 1.373 1.00 0.00 C ATOM 551 CZ TYR A 33 8.950 4.888 0.595 1.00 0.00 C ATOM 552 OH TYR A 33 9.471 5.540 -0.498 1.00 0.00 O ATOM 0 H TYR A 33 5.729 2.318 5.832 1.00 0.00 H new ATOM 0 HA TYR A 33 8.139 3.888 5.701 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.979 2.004 4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.359 2.423 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.051 4.482 2.247 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.884 2.815 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.975 5.647 0.296 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.814 3.987 1.127 1.00 0.00 H new ATOM 0 HH TYR A 33 10.426 5.336 -0.576 1.00 0.00 H new ATOM 562 N ALA A 34 5.317 5.093 4.469 1.00 0.00 N ATOM 563 CA ALA A 34 4.645 6.317 4.063 1.00 0.00 C ATOM 564 C ALA A 34 4.563 7.317 5.211 1.00 0.00 C ATOM 565 O ALA A 34 4.466 8.524 4.988 1.00 0.00 O ATOM 566 CB ALA A 34 3.253 5.999 3.539 1.00 0.00 C ATOM 0 H ALA A 34 4.731 4.259 4.430 1.00 0.00 H new ATOM 0 HA ALA A 34 5.232 6.774 3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.758 6.922 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.331 5.332 2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.671 5.515 4.323 1.00 0.00 H new ATOM 572 N ASN A 35 4.599 6.813 6.439 1.00 0.00 N ATOM 573 CA ASN A 35 4.525 7.670 7.617 1.00 0.00 C ATOM 574 C ASN A 35 5.874 8.322 7.907 1.00 0.00 C ATOM 575 O ASN A 35 5.944 9.508 8.229 1.00 0.00 O ATOM 576 CB ASN A 35 4.067 6.860 8.833 1.00 0.00 C ATOM 577 CG ASN A 35 2.580 7.012 9.099 1.00 0.00 C ATOM 578 OD1 ASN A 35 1.771 6.203 8.648 1.00 0.00 O ATOM 579 ND2 ASN A 35 2.216 8.057 9.834 1.00 0.00 N ATOM 0 H ASN A 35 4.679 5.817 6.645 1.00 0.00 H new ATOM 0 HA ASN A 35 3.799 8.458 7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.300 5.807 8.674 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.626 7.181 9.712 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.230 8.214 10.045 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.922 8.703 10.187 1.00 0.00 H new ATOM 586 N ALA A 36 6.943 7.540 7.793 1.00 0.00 N ATOM 587 CA ALA A 36 8.289 8.043 8.042 1.00 0.00 C ATOM 588 C ALA A 36 8.812 8.840 6.852 1.00 0.00 C ATOM 589 O ALA A 36 9.194 10.002 6.992 1.00 0.00 O ATOM 590 CB ALA A 36 9.228 6.891 8.366 1.00 0.00 C ATOM 0 H ALA A 36 6.903 6.555 7.530 1.00 0.00 H new ATOM 0 HA ALA A 36 8.246 8.716 8.899 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.230 7.279 8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.872 6.370 9.255 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.256 6.197 7.526 1.00 0.00 H new ATOM 596 N LYS A 37 8.829 8.209 5.686 1.00 0.00 N ATOM 597 CA LYS A 37 9.313 8.858 4.472 1.00 0.00 C ATOM 598 C LYS A 37 8.467 10.081 4.129 1.00 0.00 C ATOM 599 O LYS A 37 8.935 11.218 4.222 1.00 0.00 O ATOM 600 CB LYS A 37 9.302 7.873 3.303 1.00 0.00 C ATOM 601 CG LYS A 37 10.490 6.924 3.297 1.00 0.00 C ATOM 602 CD LYS A 37 10.558 6.107 4.577 1.00 0.00 C ATOM 603 CE LYS A 37 11.612 5.015 4.489 1.00 0.00 C ATOM 604 NZ LYS A 37 12.331 4.835 5.778 1.00 0.00 N ATOM 0 H LYS A 37 8.513 7.248 5.553 1.00 0.00 H new ATOM 0 HA LYS A 37 10.336 9.188 4.652 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.382 7.290 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.289 8.432 2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.417 6.254 2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.412 7.494 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.783 6.764 5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.584 5.659 4.775 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.139 4.076 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.328 5.263 3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.041 4.082 5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.804 5.724 6.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.652 4.573 6.521 1.00 0.00 H new ATOM 618 N THR A 38 7.222 9.842 3.727 1.00 0.00 N ATOM 619 CA THR A 38 6.317 10.926 3.364 1.00 0.00 C ATOM 620 C THR A 38 5.221 11.097 4.422 1.00 0.00 C ATOM 621 O THR A 38 5.413 10.733 5.583 1.00 0.00 O ATOM 622 CB THR A 38 5.695 10.652 1.991 1.00 0.00 C ATOM 623 OG1 THR A 38 4.700 9.648 2.083 1.00 0.00 O ATOM 624 CG2 THR A 38 6.706 10.202 0.956 1.00 0.00 C ATOM 0 H THR A 38 6.818 8.909 3.645 1.00 0.00 H new ATOM 0 HA THR A 38 6.889 11.853 3.315 1.00 0.00 H new ATOM 0 HB THR A 38 5.269 11.603 1.671 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.817 10.049 1.946 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.201 10.025 0.007 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.462 10.976 0.826 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.183 9.281 1.290 1.00 0.00 H new ATOM 632 N VAL A 39 4.075 11.651 4.023 1.00 0.00 N ATOM 633 CA VAL A 39 2.967 11.863 4.946 1.00 0.00 C ATOM 634 C VAL A 39 1.824 10.895 4.662 1.00 0.00 C ATOM 635 O VAL A 39 1.862 10.140 3.691 1.00 0.00 O ATOM 636 CB VAL A 39 2.435 13.306 4.863 1.00 0.00 C ATOM 637 CG1 VAL A 39 3.445 14.282 5.448 1.00 0.00 C ATOM 638 CG2 VAL A 39 2.101 13.670 3.425 1.00 0.00 C ATOM 0 H VAL A 39 3.893 11.959 3.068 1.00 0.00 H new ATOM 0 HA VAL A 39 3.352 11.683 5.950 1.00 0.00 H new ATOM 0 HB VAL A 39 1.520 13.371 5.451 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.052 15.296 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.629 14.033 6.493 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.379 14.217 4.890 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.727 14.693 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.998 13.588 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.338 12.990 3.045 1.00 0.00 H new ATOM 648 N GLU A 40 0.809 10.923 5.518 1.00 0.00 N ATOM 649 CA GLU A 40 -0.347 10.048 5.361 1.00 0.00 C ATOM 650 C GLU A 40 -1.561 10.825 4.861 1.00 0.00 C ATOM 651 O GLU A 40 -1.931 11.849 5.433 1.00 0.00 O ATOM 652 CB GLU A 40 -0.677 9.360 6.687 1.00 0.00 C ATOM 653 CG GLU A 40 -1.103 10.322 7.783 1.00 0.00 C ATOM 654 CD GLU A 40 -1.047 9.693 9.163 1.00 0.00 C ATOM 655 OE1 GLU A 40 -1.676 8.633 9.356 1.00 0.00 O ATOM 656 OE2 GLU A 40 -0.376 10.264 10.049 1.00 0.00 O ATOM 0 H GLU A 40 0.763 11.542 6.328 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.096 9.291 4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.474 8.635 6.522 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.197 8.802 7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.458 11.201 7.761 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.118 10.666 7.585 1.00 0.00 H new ATOM 663 N GLY A 41 -2.179 10.324 3.797 1.00 0.00 N ATOM 664 CA GLY A 41 -3.343 10.969 3.237 1.00 0.00 C ATOM 665 C GLY A 41 -4.366 9.973 2.729 1.00 0.00 C ATOM 666 O GLY A 41 -4.556 8.916 3.326 1.00 0.00 O ATOM 0 H GLY A 41 -1.888 9.475 3.312 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.803 11.604 3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.036 11.620 2.419 1.00 0.00 H new ATOM 670 N VAL A 42 -5.020 10.305 1.619 1.00 0.00 N ATOM 671 CA VAL A 42 -6.019 9.417 1.038 1.00 0.00 C ATOM 672 C VAL A 42 -5.385 8.100 0.635 1.00 0.00 C ATOM 673 O VAL A 42 -4.329 8.070 0.010 1.00 0.00 O ATOM 674 CB VAL A 42 -6.703 10.050 -0.187 1.00 0.00 C ATOM 675 CG1 VAL A 42 -7.511 11.274 0.226 1.00 0.00 C ATOM 676 CG2 VAL A 42 -5.675 10.411 -1.248 1.00 0.00 C ATOM 0 H VAL A 42 -4.877 11.176 1.108 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.778 9.242 1.801 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.388 9.319 -0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.988 11.709 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -8.275 10.980 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.849 12.010 0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -6.179 10.857 -2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.961 11.124 -0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.147 9.511 -1.565 1.00 0.00 H new ATOM 686 N TRP A 43 -6.037 7.017 1.020 1.00 0.00 N ATOM 687 CA TRP A 43 -5.550 5.677 0.735 1.00 0.00 C ATOM 688 C TRP A 43 -6.419 4.977 -0.304 1.00 0.00 C ATOM 689 O TRP A 43 -7.627 5.210 -0.382 1.00 0.00 O ATOM 690 CB TRP A 43 -5.530 4.871 2.030 1.00 0.00 C ATOM 691 CG TRP A 43 -4.316 5.123 2.874 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.158 6.102 3.813 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.093 4.382 2.856 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.909 6.013 4.378 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.237 4.964 3.806 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.644 3.282 2.126 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -0.951 4.482 4.045 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.368 2.802 2.363 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.536 3.402 3.316 1.00 0.00 C ATOM 0 H TRP A 43 -6.916 7.040 1.537 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.543 5.751 0.325 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.422 5.109 2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.581 3.809 1.788 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.905 6.838 4.073 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.542 6.627 5.105 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.280 2.814 1.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.307 4.944 4.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.008 1.951 1.804 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.454 3.003 3.479 1.00 0.00 H new ATOM 710 N THR A 44 -5.793 4.115 -1.099 1.00 0.00 N ATOM 711 CA THR A 44 -6.497 3.369 -2.136 1.00 0.00 C ATOM 712 C THR A 44 -5.753 2.074 -2.446 1.00 0.00 C ATOM 713 O THR A 44 -4.653 2.092 -2.994 1.00 0.00 O ATOM 714 CB THR A 44 -6.638 4.213 -3.405 1.00 0.00 C ATOM 715 OG1 THR A 44 -5.372 4.656 -3.857 1.00 0.00 O ATOM 716 CG2 THR A 44 -7.511 5.435 -3.215 1.00 0.00 C ATOM 0 H THR A 44 -4.794 3.915 -1.044 1.00 0.00 H new ATOM 0 HA THR A 44 -7.495 3.126 -1.771 1.00 0.00 H new ATOM 0 HB THR A 44 -7.110 3.558 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.908 5.118 -3.128 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.570 5.989 -4.152 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.511 5.124 -2.914 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.081 6.073 -2.442 1.00 0.00 H new ATOM 724 N TYR A 45 -6.360 0.949 -2.079 1.00 0.00 N ATOM 725 CA TYR A 45 -5.754 -0.359 -2.302 1.00 0.00 C ATOM 726 C TYR A 45 -6.146 -0.930 -3.659 1.00 0.00 C ATOM 727 O TYR A 45 -7.193 -0.595 -4.210 1.00 0.00 O ATOM 728 CB TYR A 45 -6.167 -1.320 -1.189 1.00 0.00 C ATOM 729 CG TYR A 45 -5.470 -2.660 -1.248 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.114 -2.771 -0.968 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.169 -3.815 -1.579 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.475 -3.993 -1.016 1.00 0.00 C ATOM 733 CE2 TYR A 45 -5.536 -5.042 -1.631 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.190 -5.126 -1.348 1.00 0.00 C ATOM 735 OH TYR A 45 -3.559 -6.350 -1.395 1.00 0.00 O ATOM 0 H TYR A 45 -7.273 0.918 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.671 -0.236 -2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.959 -0.855 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.244 -1.479 -1.240 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.551 -1.887 -0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.224 -3.752 -1.799 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.420 -4.063 -0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.093 -5.930 -1.892 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.752 -6.324 -0.839 1.00 0.00 H new ATOM 745 N LYS A 46 -5.294 -1.804 -4.187 1.00 0.00 N ATOM 746 CA LYS A 46 -5.539 -2.439 -5.476 1.00 0.00 C ATOM 747 C LYS A 46 -5.511 -3.958 -5.342 1.00 0.00 C ATOM 748 O LYS A 46 -4.566 -4.523 -4.791 1.00 0.00 O ATOM 749 CB LYS A 46 -4.499 -1.984 -6.500 1.00 0.00 C ATOM 750 CG LYS A 46 -5.010 -1.988 -7.931 1.00 0.00 C ATOM 751 CD LYS A 46 -5.240 -0.576 -8.447 1.00 0.00 C ATOM 752 CE LYS A 46 -6.127 -0.572 -9.683 1.00 0.00 C ATOM 753 NZ LYS A 46 -6.559 0.805 -10.051 1.00 0.00 N ATOM 0 H LYS A 46 -4.423 -2.089 -3.738 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.528 -2.139 -5.821 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.167 -0.978 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.627 -2.634 -6.433 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.292 -2.498 -8.573 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.941 -2.552 -7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.701 0.028 -7.665 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.282 -0.113 -8.684 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.588 -1.019 -10.518 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.005 -1.192 -9.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.161 0.765 -10.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.095 1.223 -9.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.722 1.390 -10.249 1.00 0.00 H new ATOM 767 N ASP A 47 -6.555 -4.611 -5.846 1.00 0.00 N ATOM 768 CA ASP A 47 -6.647 -6.068 -5.778 1.00 0.00 C ATOM 769 C ASP A 47 -6.174 -6.712 -7.074 1.00 0.00 C ATOM 770 O ASP A 47 -6.610 -7.804 -7.427 1.00 0.00 O ATOM 771 CB ASP A 47 -8.088 -6.515 -5.469 1.00 0.00 C ATOM 772 CG ASP A 47 -9.132 -5.593 -6.063 1.00 0.00 C ATOM 773 OD1 ASP A 47 -9.135 -5.425 -7.305 1.00 0.00 O ATOM 774 OD2 ASP A 47 -9.946 -5.038 -5.298 1.00 0.00 O ATOM 0 H ASP A 47 -7.346 -4.158 -6.304 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.995 -6.397 -4.969 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.240 -7.523 -5.854 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.225 -6.562 -4.389 1.00 0.00 H new ATOM 779 N GLU A 48 -5.273 -6.030 -7.774 1.00 0.00 N ATOM 780 CA GLU A 48 -4.738 -6.544 -9.035 1.00 0.00 C ATOM 781 C GLU A 48 -3.552 -7.466 -8.771 1.00 0.00 C ATOM 782 O GLU A 48 -3.348 -8.455 -9.475 1.00 0.00 O ATOM 783 CB GLU A 48 -4.310 -5.388 -9.935 1.00 0.00 C ATOM 784 CG GLU A 48 -4.681 -5.595 -11.402 1.00 0.00 C ATOM 785 CD GLU A 48 -4.643 -4.305 -12.195 1.00 0.00 C ATOM 786 OE1 GLU A 48 -5.239 -3.308 -11.739 1.00 0.00 O ATOM 787 OE2 GLU A 48 -4.017 -4.294 -13.276 1.00 0.00 O ATOM 0 H GLU A 48 -4.898 -5.124 -7.493 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.520 -7.113 -9.538 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.772 -4.468 -9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.231 -5.255 -9.856 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.995 -6.314 -11.850 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.680 -6.027 -11.464 1.00 0.00 H new ATOM 794 N THR A 49 -2.775 -7.132 -7.747 1.00 0.00 N ATOM 795 CA THR A 49 -1.608 -7.920 -7.371 1.00 0.00 C ATOM 796 C THR A 49 -1.024 -7.414 -6.056 1.00 0.00 C ATOM 797 O THR A 49 0.193 -7.343 -5.889 1.00 0.00 O ATOM 798 CB THR A 49 -0.547 -7.860 -8.470 1.00 0.00 C ATOM 799 OG1 THR A 49 -0.622 -6.633 -9.173 1.00 0.00 O ATOM 800 CG2 THR A 49 -0.666 -8.982 -9.479 1.00 0.00 C ATOM 0 H THR A 49 -2.934 -6.314 -7.159 1.00 0.00 H new ATOM 0 HA THR A 49 -1.922 -8.956 -7.241 1.00 0.00 H new ATOM 0 HB THR A 49 0.409 -7.960 -7.956 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.066 -6.613 -9.871 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.117 -8.880 -10.231 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.559 -9.941 -8.971 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.642 -8.935 -9.962 1.00 0.00 H new ATOM 808 N LYS A 50 -1.907 -7.056 -5.128 1.00 0.00 N ATOM 809 CA LYS A 50 -1.488 -6.546 -3.828 1.00 0.00 C ATOM 810 C LYS A 50 -0.688 -5.256 -3.988 1.00 0.00 C ATOM 811 O LYS A 50 0.542 -5.266 -3.939 1.00 0.00 O ATOM 812 CB LYS A 50 -0.650 -7.592 -3.088 1.00 0.00 C ATOM 813 CG LYS A 50 -1.481 -8.647 -2.377 1.00 0.00 C ATOM 814 CD LYS A 50 -0.616 -9.779 -1.852 1.00 0.00 C ATOM 815 CE LYS A 50 -1.452 -10.994 -1.480 1.00 0.00 C ATOM 816 NZ LYS A 50 -0.621 -12.225 -1.364 1.00 0.00 N ATOM 0 H LYS A 50 -2.918 -7.110 -5.253 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.382 -6.332 -3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.013 -8.083 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.017 -7.088 -2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.022 -8.188 -1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.227 -9.047 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.117 -10.059 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.059 -9.438 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.961 -10.809 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.225 -11.147 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.227 -13.031 -1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.155 -12.416 -2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.101 -12.089 -0.628 1.00 0.00 H new ATOM 830 N THR A 51 -1.395 -4.148 -4.192 1.00 0.00 N ATOM 831 CA THR A 51 -0.740 -2.856 -4.370 1.00 0.00 C ATOM 832 C THR A 51 -1.478 -1.750 -3.620 1.00 0.00 C ATOM 833 O THR A 51 -2.678 -1.551 -3.801 1.00 0.00 O ATOM 834 CB THR A 51 -0.663 -2.509 -5.857 1.00 0.00 C ATOM 835 OG1 THR A 51 -0.039 -3.554 -6.583 1.00 0.00 O ATOM 836 CG2 THR A 51 0.106 -1.235 -6.136 1.00 0.00 C ATOM 0 H THR A 51 -2.414 -4.118 -4.238 1.00 0.00 H new ATOM 0 HA THR A 51 0.267 -2.932 -3.960 1.00 0.00 H new ATOM 0 HB THR A 51 -1.696 -2.368 -6.175 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.000 -3.315 -7.533 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.122 -1.048 -7.210 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.377 -0.400 -5.629 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.128 -1.339 -5.770 1.00 0.00 H new ATOM 844 N PHE A 52 -0.740 -1.023 -2.783 1.00 0.00 N ATOM 845 CA PHE A 52 -1.310 0.077 -2.010 1.00 0.00 C ATOM 846 C PHE A 52 -1.042 1.407 -2.711 1.00 0.00 C ATOM 847 O PHE A 52 -0.011 1.577 -3.360 1.00 0.00 O ATOM 848 CB PHE A 52 -0.711 0.107 -0.602 1.00 0.00 C ATOM 849 CG PHE A 52 -1.450 -0.746 0.392 1.00 0.00 C ATOM 850 CD1 PHE A 52 -1.239 -2.113 0.444 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.349 -0.174 1.277 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.913 -2.899 1.360 1.00 0.00 C ATOM 853 CE2 PHE A 52 -3.025 -0.952 2.199 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.806 -2.318 2.240 1.00 0.00 C ATOM 0 H PHE A 52 0.256 -1.177 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.386 -0.077 -1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.326 -0.225 -0.652 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.699 1.137 -0.245 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.539 -2.571 -0.239 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.524 0.891 1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.742 -3.965 1.388 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.722 -0.495 2.885 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.332 -2.929 2.959 1.00 0.00 H new ATOM 864 N THR A 53 -1.973 2.345 -2.581 1.00 0.00 N ATOM 865 CA THR A 53 -1.824 3.654 -3.209 1.00 0.00 C ATOM 866 C THR A 53 -2.395 4.755 -2.322 1.00 0.00 C ATOM 867 O THR A 53 -3.609 4.858 -2.149 1.00 0.00 O ATOM 868 CB THR A 53 -2.516 3.667 -4.572 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.000 2.647 -5.408 1.00 0.00 O ATOM 870 CG2 THR A 53 -2.369 4.981 -5.306 1.00 0.00 C ATOM 0 H THR A 53 -2.835 2.225 -2.049 1.00 0.00 H new ATOM 0 HA THR A 53 -0.760 3.845 -3.347 1.00 0.00 H new ATOM 0 HB THR A 53 -3.573 3.505 -4.359 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.559 2.566 -6.209 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.883 4.921 -6.265 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.806 5.782 -4.709 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.312 5.188 -5.473 1.00 0.00 H new ATOM 878 N VAL A 54 -1.512 5.580 -1.765 1.00 0.00 N ATOM 879 CA VAL A 54 -1.935 6.674 -0.901 1.00 0.00 C ATOM 880 C VAL A 54 -1.320 7.996 -1.356 1.00 0.00 C ATOM 881 O VAL A 54 -0.161 8.043 -1.766 1.00 0.00 O ATOM 882 CB VAL A 54 -1.545 6.410 0.569 1.00 0.00 C ATOM 883 CG1 VAL A 54 -0.037 6.283 0.711 1.00 0.00 C ATOM 884 CG2 VAL A 54 -2.083 7.509 1.479 1.00 0.00 C ATOM 0 H VAL A 54 -0.503 5.511 -1.897 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.021 6.739 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.996 5.466 0.875 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.216 6.097 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.318 5.454 0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.439 7.207 0.381 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.796 7.301 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.669 8.470 1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.170 7.543 1.405 1.00 0.00 H new ATOM 894 N THR A 55 -2.103 9.064 -1.284 1.00 0.00 N ATOM 895 CA THR A 55 -1.629 10.381 -1.694 1.00 0.00 C ATOM 896 C THR A 55 -2.147 11.462 -0.751 1.00 0.00 C ATOM 897 O THR A 55 -2.999 11.201 0.094 1.00 0.00 O ATOM 898 CB THR A 55 -2.060 10.682 -3.128 1.00 0.00 C ATOM 899 OG1 THR A 55 -1.993 12.073 -3.394 1.00 0.00 O ATOM 900 CG2 THR A 55 -3.468 10.229 -3.437 1.00 0.00 C ATOM 0 H THR A 55 -3.066 9.046 -0.947 1.00 0.00 H new ATOM 0 HA THR A 55 -0.540 10.378 -1.649 1.00 0.00 H new ATOM 0 HB THR A 55 -1.366 10.124 -3.758 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.136 12.284 -3.821 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.710 10.473 -4.471 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.544 9.151 -3.291 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.167 10.735 -2.772 1.00 0.00 H new ATOM 908 N GLU A 56 -1.619 12.671 -0.906 1.00 0.00 N ATOM 909 CA GLU A 56 -2.031 13.793 -0.070 1.00 0.00 C ATOM 910 C GLU A 56 -2.449 14.987 -0.925 1.00 0.00 C ATOM 911 O GLU A 56 -3.657 15.298 -0.957 1.00 0.00 O ATOM 912 CB GLU A 56 -0.893 14.196 0.871 1.00 0.00 C ATOM 913 CG GLU A 56 -1.370 14.654 2.241 1.00 0.00 C ATOM 914 CD GLU A 56 -1.913 16.068 2.226 1.00 0.00 C ATOM 915 OE1 GLU A 56 -1.116 17.009 2.420 1.00 0.00 O ATOM 916 OE2 GLU A 56 -3.133 16.233 2.022 1.00 0.00 O ATOM 917 OXT GLU A 56 -1.560 15.598 -1.554 1.00 0.00 O ATOM 0 H GLU A 56 -0.907 12.899 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.890 13.478 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.218 13.349 0.995 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.317 14.998 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.145 13.975 2.598 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.543 14.594 2.948 1.00 0.00 H new