USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 8 ASN : amide:sc= -0.372 K(o=-0.37,f=-3.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= 0.147 USER MOD Set 2.2: A 53 THR OG1 : rot 131:sc= 0.721 USER MOD Set 3.1: A 1 THR OG1 : rot -120:sc= -0.769 USER MOD Set 3.2: A 50 LYS NZ :NH3+ -116:sc=-0.000482 (180deg=-0.958) USER MOD Single : A 1 THR N :NH3+ -147:sc= 0.209 (180deg=-0.533) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0513 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 40:sc= -0.462 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -116:sc= -0.0754 (180deg=-0.31) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 37 ASN : amide:sc= -5.55 K(o=-5.5,f=-18!) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.811 USER MOD Single : A 49 THR OG1 : rot -53:sc= 0.648 USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.95 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 15.185 1.613 2.522 1.00 0.00 N ATOM 2 CA THR A 1 14.279 2.656 3.085 1.00 0.00 C ATOM 3 C THR A 1 12.944 2.031 3.498 1.00 0.00 C ATOM 4 O THR A 1 12.652 0.897 3.166 1.00 0.00 O ATOM 5 CB THR A 1 14.075 3.658 1.948 1.00 0.00 C ATOM 6 OG1 THR A 1 13.741 2.958 0.757 1.00 0.00 O ATOM 7 CG2 THR A 1 15.361 4.456 1.730 1.00 0.00 C ATOM 0 H1 THR A 1 16.171 1.846 2.757 1.00 0.00 H new ATOM 0 H2 THR A 1 14.942 0.687 2.927 1.00 0.00 H new ATOM 0 H3 THR A 1 15.075 1.578 1.488 1.00 0.00 H new ATOM 0 HA THR A 1 14.695 3.129 3.975 1.00 0.00 H new ATOM 0 HB THR A 1 13.267 4.342 2.207 1.00 0.00 H new ATOM 0 HG1 THR A 1 14.412 3.146 0.068 1.00 0.00 H new ATOM 0 HG21 THR A 1 15.213 5.169 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 1 15.615 4.993 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 1 16.172 3.775 1.471 1.00 0.00 H new ATOM 17 N THR A 2 12.135 2.764 4.220 1.00 0.00 N ATOM 18 CA THR A 2 10.815 2.221 4.660 1.00 0.00 C ATOM 19 C THR A 2 9.708 2.683 3.710 1.00 0.00 C ATOM 20 O THR A 2 9.535 3.864 3.473 1.00 0.00 O ATOM 21 CB THR A 2 10.597 2.798 6.060 1.00 0.00 C ATOM 22 OG1 THR A 2 11.807 2.711 6.799 1.00 0.00 O ATOM 23 CG2 THR A 2 9.501 2.008 6.775 1.00 0.00 C ATOM 0 H THR A 2 12.333 3.717 4.524 1.00 0.00 H new ATOM 0 HA THR A 2 10.796 1.131 4.660 1.00 0.00 H new ATOM 0 HB THR A 2 10.294 3.842 5.980 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.670 3.082 7.696 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.347 2.420 7.772 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.573 2.077 6.207 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.800 0.963 6.857 1.00 0.00 H new ATOM 31 N PHE A 3 8.958 1.759 3.165 1.00 0.00 N ATOM 32 CA PHE A 3 7.858 2.134 2.227 1.00 0.00 C ATOM 33 C PHE A 3 6.595 2.500 3.013 1.00 0.00 C ATOM 34 O PHE A 3 6.457 2.161 4.173 1.00 0.00 O ATOM 35 CB PHE A 3 7.624 0.886 1.375 1.00 0.00 C ATOM 36 CG PHE A 3 8.855 0.614 0.543 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.342 1.598 -0.326 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.511 -0.620 0.642 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.485 1.349 -1.095 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.654 -0.868 -0.128 1.00 0.00 C ATOM 41 CZ PHE A 3 11.140 0.116 -0.996 1.00 0.00 C ATOM 0 H PHE A 3 9.061 0.758 3.330 1.00 0.00 H new ATOM 0 HA PHE A 3 8.110 3.001 1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.406 0.030 2.014 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.758 1.030 0.729 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.836 2.549 -0.403 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.135 -1.379 1.312 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.861 2.108 -1.765 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.160 -1.819 -0.052 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.021 -0.076 -1.590 1.00 0.00 H new ATOM 51 N LYS A 4 5.678 3.195 2.388 1.00 0.00 N ATOM 52 CA LYS A 4 4.421 3.595 3.092 1.00 0.00 C ATOM 53 C LYS A 4 3.206 3.357 2.193 1.00 0.00 C ATOM 54 O LYS A 4 3.299 3.438 0.986 1.00 0.00 O ATOM 55 CB LYS A 4 4.581 5.092 3.365 1.00 0.00 C ATOM 56 CG LYS A 4 3.899 5.454 4.683 1.00 0.00 C ATOM 57 CD LYS A 4 3.668 6.964 4.731 1.00 0.00 C ATOM 58 CE LYS A 4 2.235 7.280 4.294 1.00 0.00 C ATOM 59 NZ LYS A 4 1.796 8.388 5.187 1.00 0.00 N ATOM 0 H LYS A 4 5.746 3.503 1.418 1.00 0.00 H new ATOM 0 HA LYS A 4 4.264 3.019 4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.639 5.352 3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.145 5.668 2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.950 4.926 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.518 5.142 5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.841 7.336 5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.378 7.471 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.199 7.579 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.589 6.408 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.821 8.661 4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.835 8.072 6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.425 9.206 5.060 1.00 0.00 H new ATOM 73 N LEU A 5 2.067 3.082 2.778 1.00 0.00 N ATOM 74 CA LEU A 5 0.830 2.859 1.967 1.00 0.00 C ATOM 75 C LEU A 5 -0.394 3.311 2.769 1.00 0.00 C ATOM 76 O LEU A 5 -0.437 3.173 3.977 1.00 0.00 O ATOM 77 CB LEU A 5 0.769 1.348 1.701 1.00 0.00 C ATOM 78 CG LEU A 5 0.018 1.076 0.381 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.844 0.141 -0.514 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.333 0.416 0.682 1.00 0.00 C ATOM 0 H LEU A 5 1.940 3.002 3.787 1.00 0.00 H new ATOM 0 HA LEU A 5 0.843 3.423 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.778 0.939 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.265 0.845 2.526 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.140 2.024 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.304 -0.044 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.804 0.606 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.011 -0.804 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.861 0.225 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.169 -0.526 1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.931 1.079 1.307 1.00 0.00 H new ATOM 92 N ILE A 6 -1.381 3.857 2.107 1.00 0.00 N ATOM 93 CA ILE A 6 -2.601 4.329 2.826 1.00 0.00 C ATOM 94 C ILE A 6 -3.828 3.531 2.371 1.00 0.00 C ATOM 95 O ILE A 6 -4.039 3.316 1.192 1.00 0.00 O ATOM 96 CB ILE A 6 -2.720 5.811 2.444 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.513 6.575 3.012 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.023 6.407 2.997 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.506 6.503 4.545 1.00 0.00 C ATOM 0 H ILE A 6 -1.394 3.997 1.097 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.537 4.194 3.906 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.736 5.900 1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.589 6.152 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.550 7.616 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.090 7.458 2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.875 5.866 2.584 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.030 6.320 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.645 7.049 4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.422 6.948 4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.446 5.461 4.860 1.00 0.00 H new ATOM 111 N ILE A 7 -4.635 3.094 3.304 1.00 0.00 N ATOM 112 CA ILE A 7 -5.854 2.308 2.944 1.00 0.00 C ATOM 113 C ILE A 7 -7.011 3.256 2.617 1.00 0.00 C ATOM 114 O ILE A 7 -7.468 4.003 3.462 1.00 0.00 O ATOM 115 CB ILE A 7 -6.176 1.473 4.189 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.986 0.571 4.529 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.406 0.601 3.920 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.180 -0.024 5.925 1.00 0.00 C ATOM 0 H ILE A 7 -4.502 3.248 4.303 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.697 1.680 2.067 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.377 2.143 5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.898 -0.226 3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.059 1.144 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.633 0.008 4.806 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.258 1.237 3.681 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.204 -0.064 3.081 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.333 -0.666 6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.247 0.781 6.657 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.098 -0.611 5.946 1.00 0.00 H new ATOM 130 N ASN A 8 -7.488 3.227 1.399 1.00 0.00 N ATOM 131 CA ASN A 8 -8.619 4.121 1.010 1.00 0.00 C ATOM 132 C ASN A 8 -9.882 3.292 0.768 1.00 0.00 C ATOM 133 O ASN A 8 -10.512 3.391 -0.269 1.00 0.00 O ATOM 134 CB ASN A 8 -8.163 4.804 -0.281 1.00 0.00 C ATOM 135 CG ASN A 8 -7.254 5.991 0.053 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.745 6.095 1.153 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.027 6.897 -0.857 1.00 0.00 N ATOM 0 H ASN A 8 -7.142 2.621 0.655 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.860 4.848 1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.630 4.092 -0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.029 5.146 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.423 7.692 -0.646 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.453 6.811 -1.780 1.00 0.00 H new ATOM 144 N GLY A 9 -10.253 2.477 1.721 1.00 0.00 N ATOM 145 CA GLY A 9 -11.474 1.635 1.562 1.00 0.00 C ATOM 146 C GLY A 9 -12.708 2.456 1.935 1.00 0.00 C ATOM 147 O GLY A 9 -12.671 3.273 2.836 1.00 0.00 O ATOM 0 H GLY A 9 -9.760 2.359 2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.555 1.283 0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.405 0.752 2.197 1.00 0.00 H new ATOM 151 N LYS A 10 -13.801 2.249 1.244 1.00 0.00 N ATOM 152 CA LYS A 10 -15.047 3.018 1.544 1.00 0.00 C ATOM 153 C LYS A 10 -15.450 2.848 3.014 1.00 0.00 C ATOM 154 O LYS A 10 -15.917 3.776 3.647 1.00 0.00 O ATOM 155 CB LYS A 10 -16.118 2.425 0.624 1.00 0.00 C ATOM 156 CG LYS A 10 -15.730 2.672 -0.836 1.00 0.00 C ATOM 157 CD LYS A 10 -16.909 2.320 -1.745 1.00 0.00 C ATOM 158 CE LYS A 10 -17.884 3.499 -1.798 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.369 3.533 -3.206 1.00 0.00 N ATOM 0 H LYS A 10 -13.884 1.577 0.481 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.911 4.087 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.220 1.356 0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.086 2.878 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.448 3.715 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.861 2.069 -1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.551 2.085 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.417 1.431 -1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.709 3.361 -1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.390 4.432 -1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.043 4.316 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.563 3.672 -3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.840 2.634 -3.433 1.00 0.00 H new ATOM 173 N THR A 11 -15.276 1.669 3.554 1.00 0.00 N ATOM 174 CA THR A 11 -15.649 1.427 4.979 1.00 0.00 C ATOM 175 C THR A 11 -14.391 1.308 5.845 1.00 0.00 C ATOM 176 O THR A 11 -14.413 1.601 7.026 1.00 0.00 O ATOM 177 CB THR A 11 -16.425 0.100 4.985 1.00 0.00 C ATOM 178 OG1 THR A 11 -16.096 -0.679 3.837 1.00 0.00 O ATOM 179 CG2 THR A 11 -17.929 0.385 5.000 1.00 0.00 C ATOM 0 H THR A 11 -14.890 0.860 3.067 1.00 0.00 H new ATOM 0 HA THR A 11 -16.244 2.245 5.384 1.00 0.00 H new ATOM 0 HB THR A 11 -16.149 -0.462 5.877 1.00 0.00 H new ATOM 0 HG1 THR A 11 -16.598 -1.521 3.858 1.00 0.00 H new ATOM 0 HG21 THR A 11 -18.478 -0.557 5.004 1.00 0.00 H new ATOM 0 HG22 THR A 11 -18.182 0.956 5.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 -18.199 0.959 4.113 1.00 0.00 H new ATOM 187 N LEU A 12 -13.298 0.876 5.268 1.00 0.00 N ATOM 188 CA LEU A 12 -12.036 0.730 6.055 1.00 0.00 C ATOM 189 C LEU A 12 -11.008 1.779 5.619 1.00 0.00 C ATOM 190 O LEU A 12 -11.120 2.367 4.560 1.00 0.00 O ATOM 191 CB LEU A 12 -11.534 -0.679 5.736 1.00 0.00 C ATOM 192 CG LEU A 12 -12.539 -1.710 6.256 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.598 -2.900 5.295 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.103 -2.195 7.642 1.00 0.00 C ATOM 0 H LEU A 12 -13.225 0.618 4.284 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.198 0.875 7.123 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.402 -0.795 4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.559 -0.842 6.196 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.525 -1.251 6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.314 -3.633 5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.910 -2.556 4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.612 -3.360 5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.819 -2.929 8.012 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.116 -2.653 7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.064 -1.349 8.328 1.00 0.00 H new ATOM 206 N LYS A 13 -10.009 2.015 6.433 1.00 0.00 N ATOM 207 CA LYS A 13 -8.966 3.024 6.079 1.00 0.00 C ATOM 208 C LYS A 13 -7.776 2.909 7.037 1.00 0.00 C ATOM 209 O LYS A 13 -7.768 2.081 7.929 1.00 0.00 O ATOM 210 CB LYS A 13 -9.657 4.380 6.241 1.00 0.00 C ATOM 211 CG LYS A 13 -9.222 5.316 5.111 1.00 0.00 C ATOM 212 CD LYS A 13 -9.995 6.633 5.211 1.00 0.00 C ATOM 213 CE LYS A 13 -9.237 7.728 4.458 1.00 0.00 C ATOM 214 NZ LYS A 13 -9.859 9.004 4.907 1.00 0.00 N ATOM 0 H LYS A 13 -9.871 1.550 7.330 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.577 2.883 5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.739 4.252 6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.402 4.816 7.207 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.150 5.506 5.174 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.406 4.847 4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.994 6.513 4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.120 6.915 6.256 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.173 7.704 4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.329 7.602 3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.392 9.803 4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.870 9.001 4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.750 9.100 5.937 1.00 0.00 H new ATOM 228 N GLY A 14 -6.774 3.734 6.860 1.00 0.00 N ATOM 229 CA GLY A 14 -5.585 3.680 7.758 1.00 0.00 C ATOM 230 C GLY A 14 -4.306 3.776 6.925 1.00 0.00 C ATOM 231 O GLY A 14 -4.339 4.118 5.758 1.00 0.00 O ATOM 0 H GLY A 14 -6.731 4.444 6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.624 4.497 8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.590 2.751 8.329 1.00 0.00 H new ATOM 235 N GLU A 15 -3.179 3.475 7.520 1.00 0.00 N ATOM 236 CA GLU A 15 -1.887 3.546 6.772 1.00 0.00 C ATOM 237 C GLU A 15 -0.974 2.385 7.182 1.00 0.00 C ATOM 238 O GLU A 15 -1.209 1.725 8.177 1.00 0.00 O ATOM 239 CB GLU A 15 -1.267 4.893 7.167 1.00 0.00 C ATOM 240 CG GLU A 15 -1.057 4.953 8.684 1.00 0.00 C ATOM 241 CD GLU A 15 -0.804 6.401 9.108 1.00 0.00 C ATOM 242 OE1 GLU A 15 -1.471 7.276 8.581 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.052 6.610 9.951 1.00 0.00 O ATOM 0 H GLU A 15 -3.098 3.183 8.494 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.029 3.469 5.694 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.314 5.027 6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.917 5.708 6.850 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.934 4.560 9.199 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.212 4.326 8.970 1.00 0.00 H new ATOM 250 N THR A 16 0.062 2.134 6.421 1.00 0.00 N ATOM 251 CA THR A 16 0.993 1.014 6.766 1.00 0.00 C ATOM 252 C THR A 16 2.347 1.207 6.077 1.00 0.00 C ATOM 253 O THR A 16 2.449 1.881 5.069 1.00 0.00 O ATOM 254 CB THR A 16 0.302 -0.258 6.257 1.00 0.00 C ATOM 255 OG1 THR A 16 1.131 -1.380 6.524 1.00 0.00 O ATOM 256 CG2 THR A 16 0.053 -0.155 4.749 1.00 0.00 C ATOM 0 H THR A 16 0.304 2.654 5.578 1.00 0.00 H new ATOM 0 HA THR A 16 1.192 0.966 7.837 1.00 0.00 H new ATOM 0 HB THR A 16 -0.654 -0.375 6.767 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.692 -2.195 6.202 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.438 -1.063 4.398 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.585 0.705 4.543 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.004 -0.033 4.231 1.00 0.00 H new ATOM 264 N THR A 17 3.383 0.615 6.615 1.00 0.00 N ATOM 265 CA THR A 17 4.738 0.754 5.998 1.00 0.00 C ATOM 266 C THR A 17 5.485 -0.576 6.065 1.00 0.00 C ATOM 267 O THR A 17 5.181 -1.425 6.883 1.00 0.00 O ATOM 268 CB THR A 17 5.471 1.800 6.840 1.00 0.00 C ATOM 269 OG1 THR A 17 5.623 1.312 8.166 1.00 0.00 O ATOM 270 CG2 THR A 17 4.677 3.107 6.866 1.00 0.00 C ATOM 0 H THR A 17 3.349 0.040 7.457 1.00 0.00 H new ATOM 0 HA THR A 17 4.673 1.046 4.950 1.00 0.00 H new ATOM 0 HB THR A 17 6.450 1.990 6.401 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.094 1.979 8.708 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.209 3.844 7.468 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.563 3.484 5.850 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.693 2.926 7.299 1.00 0.00 H new ATOM 278 N THR A 18 6.463 -0.761 5.216 1.00 0.00 N ATOM 279 CA THR A 18 7.235 -2.026 5.228 1.00 0.00 C ATOM 280 C THR A 18 8.703 -1.730 4.860 1.00 0.00 C ATOM 281 O THR A 18 9.032 -0.657 4.392 1.00 0.00 O ATOM 282 CB THR A 18 6.503 -2.921 4.191 1.00 0.00 C ATOM 283 OG1 THR A 18 5.772 -3.921 4.884 1.00 0.00 O ATOM 284 CG2 THR A 18 7.483 -3.600 3.234 1.00 0.00 C ATOM 0 H THR A 18 6.757 -0.082 4.513 1.00 0.00 H new ATOM 0 HA THR A 18 7.278 -2.523 6.197 1.00 0.00 H new ATOM 0 HB THR A 18 5.840 -2.286 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.365 -3.532 5.686 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.931 -4.217 2.525 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.047 -2.841 2.692 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.170 -4.227 3.802 1.00 0.00 H new ATOM 292 N GLU A 19 9.569 -2.689 5.057 1.00 0.00 N ATOM 293 CA GLU A 19 11.007 -2.496 4.711 1.00 0.00 C ATOM 294 C GLU A 19 11.459 -3.625 3.782 1.00 0.00 C ATOM 295 O GLU A 19 11.407 -4.787 4.140 1.00 0.00 O ATOM 296 CB GLU A 19 11.750 -2.561 6.045 1.00 0.00 C ATOM 297 CG GLU A 19 13.249 -2.342 5.811 1.00 0.00 C ATOM 298 CD GLU A 19 13.969 -3.692 5.781 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.346 -4.164 6.841 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.132 -4.230 4.698 1.00 0.00 O ATOM 0 H GLU A 19 9.340 -3.604 5.445 1.00 0.00 H new ATOM 0 HA GLU A 19 11.196 -1.554 4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.363 -1.802 6.725 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.583 -3.528 6.519 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.407 -1.814 4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.663 -1.716 6.602 1.00 0.00 H new ATOM 307 N ALA A 20 11.890 -3.295 2.591 1.00 0.00 N ATOM 308 CA ALA A 20 12.331 -4.354 1.634 1.00 0.00 C ATOM 309 C ALA A 20 13.309 -3.782 0.605 1.00 0.00 C ATOM 310 O ALA A 20 13.621 -2.607 0.614 1.00 0.00 O ATOM 311 CB ALA A 20 11.045 -4.814 0.947 1.00 0.00 C ATOM 0 H ALA A 20 11.955 -2.339 2.240 1.00 0.00 H new ATOM 0 HA ALA A 20 12.850 -5.170 2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.278 -5.595 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.354 -5.205 1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.585 -3.970 0.433 1.00 0.00 H new ATOM 317 N VAL A 21 13.795 -4.616 -0.280 1.00 0.00 N ATOM 318 CA VAL A 21 14.761 -4.141 -1.321 1.00 0.00 C ATOM 319 C VAL A 21 14.136 -3.023 -2.165 1.00 0.00 C ATOM 320 O VAL A 21 14.786 -2.051 -2.500 1.00 0.00 O ATOM 321 CB VAL A 21 15.067 -5.371 -2.189 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.697 -6.464 -1.323 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.776 -5.908 -2.824 1.00 0.00 C ATOM 0 H VAL A 21 13.564 -5.608 -0.327 1.00 0.00 H new ATOM 0 HA VAL A 21 15.666 -3.728 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 21 15.759 -5.081 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.914 -7.337 -1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.622 -6.091 -0.883 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.004 -6.744 -0.529 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.007 -6.780 -3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.075 -6.192 -2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.328 -5.134 -3.448 1.00 0.00 H new ATOM 333 N ASP A 22 12.880 -3.157 -2.507 1.00 0.00 N ATOM 334 CA ASP A 22 12.198 -2.112 -3.327 1.00 0.00 C ATOM 335 C ASP A 22 10.705 -2.089 -2.995 1.00 0.00 C ATOM 336 O ASP A 22 10.177 -3.025 -2.424 1.00 0.00 O ATOM 337 CB ASP A 22 12.410 -2.534 -4.785 1.00 0.00 C ATOM 338 CG ASP A 22 13.906 -2.582 -5.101 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.495 -1.523 -5.248 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.438 -3.676 -5.192 1.00 0.00 O ATOM 0 H ASP A 22 12.294 -3.952 -2.251 1.00 0.00 H new ATOM 0 HA ASP A 22 12.594 -1.115 -3.135 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.961 -3.512 -4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.911 -1.831 -5.452 1.00 0.00 H new ATOM 345 N ALA A 23 10.022 -1.031 -3.350 1.00 0.00 N ATOM 346 CA ALA A 23 8.559 -0.953 -3.056 1.00 0.00 C ATOM 347 C ALA A 23 7.816 -2.057 -3.808 1.00 0.00 C ATOM 348 O ALA A 23 6.778 -2.521 -3.376 1.00 0.00 O ATOM 349 CB ALA A 23 8.117 0.427 -3.547 1.00 0.00 C ATOM 0 H ALA A 23 10.413 -0.220 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 23 8.345 -1.087 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.050 0.554 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.672 1.198 -3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.313 0.513 -4.616 1.00 0.00 H new ATOM 355 N ALA A 24 8.346 -2.491 -4.927 1.00 0.00 N ATOM 356 CA ALA A 24 7.677 -3.579 -5.705 1.00 0.00 C ATOM 357 C ALA A 24 7.569 -4.837 -4.840 1.00 0.00 C ATOM 358 O ALA A 24 6.530 -5.464 -4.766 1.00 0.00 O ATOM 359 CB ALA A 24 8.583 -3.833 -6.912 1.00 0.00 C ATOM 0 H ALA A 24 9.212 -2.138 -5.334 1.00 0.00 H new ATOM 0 HA ALA A 24 6.668 -3.308 -6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.154 -4.622 -7.530 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.671 -2.919 -7.500 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.571 -4.139 -6.567 1.00 0.00 H new ATOM 365 N THR A 25 8.637 -5.195 -4.173 1.00 0.00 N ATOM 366 CA THR A 25 8.608 -6.403 -3.294 1.00 0.00 C ATOM 367 C THR A 25 7.695 -6.138 -2.090 1.00 0.00 C ATOM 368 O THR A 25 6.833 -6.939 -1.763 1.00 0.00 O ATOM 369 CB THR A 25 10.069 -6.614 -2.851 1.00 0.00 C ATOM 370 OG1 THR A 25 10.833 -7.060 -3.963 1.00 0.00 O ATOM 371 CG2 THR A 25 10.146 -7.662 -1.731 1.00 0.00 C ATOM 0 H THR A 25 9.529 -4.702 -4.199 1.00 0.00 H new ATOM 0 HA THR A 25 8.219 -7.286 -3.800 1.00 0.00 H new ATOM 0 HB THR A 25 10.465 -5.670 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.653 -7.492 -3.644 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.185 -7.798 -1.431 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.562 -7.323 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.745 -8.610 -2.091 1.00 0.00 H new ATOM 379 N ALA A 26 7.882 -5.023 -1.425 1.00 0.00 N ATOM 380 CA ALA A 26 7.031 -4.714 -0.239 1.00 0.00 C ATOM 381 C ALA A 26 5.562 -4.662 -0.649 1.00 0.00 C ATOM 382 O ALA A 26 4.740 -5.379 -0.119 1.00 0.00 O ATOM 383 CB ALA A 26 7.488 -3.339 0.258 1.00 0.00 C ATOM 0 H ALA A 26 8.584 -4.319 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 26 7.130 -5.474 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.900 -3.054 1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.543 -3.382 0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.347 -2.601 -0.532 1.00 0.00 H new ATOM 389 N GLU A 27 5.233 -3.810 -1.592 1.00 0.00 N ATOM 390 CA GLU A 27 3.811 -3.668 -2.057 1.00 0.00 C ATOM 391 C GLU A 27 3.112 -5.029 -2.209 1.00 0.00 C ATOM 392 O GLU A 27 1.931 -5.153 -1.941 1.00 0.00 O ATOM 393 CB GLU A 27 3.905 -2.959 -3.409 1.00 0.00 C ATOM 394 CG GLU A 27 2.499 -2.651 -3.928 1.00 0.00 C ATOM 395 CD GLU A 27 2.550 -2.423 -5.440 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.501 -1.808 -5.894 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.638 -2.867 -6.117 1.00 0.00 O ATOM 0 H GLU A 27 5.897 -3.198 -2.067 1.00 0.00 H new ATOM 0 HA GLU A 27 3.216 -3.113 -1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.476 -2.036 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.438 -3.587 -4.124 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.826 -3.477 -3.697 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.102 -1.767 -3.430 1.00 0.00 H new ATOM 404 N LYS A 28 3.834 -6.051 -2.604 1.00 0.00 N ATOM 405 CA LYS A 28 3.201 -7.402 -2.730 1.00 0.00 C ATOM 406 C LYS A 28 2.749 -7.850 -1.341 1.00 0.00 C ATOM 407 O LYS A 28 1.638 -8.307 -1.152 1.00 0.00 O ATOM 408 CB LYS A 28 4.296 -8.326 -3.266 1.00 0.00 C ATOM 409 CG LYS A 28 4.750 -7.845 -4.645 1.00 0.00 C ATOM 410 CD LYS A 28 6.184 -8.314 -4.901 1.00 0.00 C ATOM 411 CE LYS A 28 6.159 -9.642 -5.662 1.00 0.00 C ATOM 412 NZ LYS A 28 6.176 -10.691 -4.606 1.00 0.00 N ATOM 0 H LYS A 28 4.825 -6.009 -2.842 1.00 0.00 H new ATOM 0 HA LYS A 28 2.334 -7.407 -3.391 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.142 -8.340 -2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.922 -9.348 -3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.085 -8.235 -5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.696 -6.758 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.726 -7.563 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.713 -8.434 -3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.268 -9.723 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.020 -9.734 -6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.052 -11.246 -4.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.131 -10.241 -3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.357 -11.320 -4.728 1.00 0.00 H new ATOM 426 N VAL A 29 3.603 -7.680 -0.363 1.00 0.00 N ATOM 427 CA VAL A 29 3.230 -8.049 1.035 1.00 0.00 C ATOM 428 C VAL A 29 2.131 -7.095 1.510 1.00 0.00 C ATOM 429 O VAL A 29 1.228 -7.483 2.227 1.00 0.00 O ATOM 430 CB VAL A 29 4.527 -7.873 1.854 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.223 -7.788 3.359 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.448 -9.067 1.595 1.00 0.00 C ATOM 0 H VAL A 29 4.543 -7.301 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 29 2.846 -9.064 1.134 1.00 0.00 H new ATOM 0 HB VAL A 29 5.009 -6.945 1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.154 -7.664 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.571 -6.936 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.728 -8.704 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.366 -8.950 2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.946 -9.986 1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.689 -9.117 0.533 1.00 0.00 H new ATOM 442 N LEU A 30 2.207 -5.847 1.122 1.00 0.00 N ATOM 443 CA LEU A 30 1.167 -4.874 1.558 1.00 0.00 C ATOM 444 C LEU A 30 -0.168 -5.285 0.944 1.00 0.00 C ATOM 445 O LEU A 30 -1.212 -5.114 1.537 1.00 0.00 O ATOM 446 CB LEU A 30 1.638 -3.507 1.035 1.00 0.00 C ATOM 447 CG LEU A 30 2.772 -2.894 1.907 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.186 -2.115 3.079 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.729 -3.951 2.470 1.00 0.00 C ATOM 0 H LEU A 30 2.941 -5.464 0.526 1.00 0.00 H new ATOM 0 HA LEU A 30 1.032 -4.839 2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.991 -3.616 0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.792 -2.820 1.010 1.00 0.00 H new ATOM 0 HG LEU A 30 3.334 -2.236 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.994 -1.694 3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.556 -1.309 2.702 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.588 -2.784 3.698 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.498 -3.463 3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.172 -4.651 3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.198 -4.492 1.648 1.00 0.00 H new ATOM 461 N LYS A 31 -0.130 -5.876 -0.227 1.00 0.00 N ATOM 462 CA LYS A 31 -1.392 -6.355 -0.868 1.00 0.00 C ATOM 463 C LYS A 31 -1.989 -7.436 0.022 1.00 0.00 C ATOM 464 O LYS A 31 -3.172 -7.460 0.298 1.00 0.00 O ATOM 465 CB LYS A 31 -0.962 -6.972 -2.199 1.00 0.00 C ATOM 466 CG LYS A 31 -2.126 -6.922 -3.196 1.00 0.00 C ATOM 467 CD LYS A 31 -3.157 -8.010 -2.857 1.00 0.00 C ATOM 468 CE LYS A 31 -2.487 -9.391 -2.876 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.321 -10.222 -3.790 1.00 0.00 N ATOM 0 H LYS A 31 0.720 -6.046 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.126 -5.562 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.104 -6.432 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.646 -8.004 -2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.599 -5.940 -3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.753 -7.066 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.589 -7.820 -1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.976 -7.984 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.459 -9.324 -3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.449 -9.823 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.921 -11.180 -3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.292 -10.275 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.333 -9.792 -4.737 1.00 0.00 H new ATOM 483 N GLN A 32 -1.149 -8.323 0.491 1.00 0.00 N ATOM 484 CA GLN A 32 -1.623 -9.413 1.396 1.00 0.00 C ATOM 485 C GLN A 32 -2.341 -8.793 2.600 1.00 0.00 C ATOM 486 O GLN A 32 -3.373 -9.269 3.035 1.00 0.00 O ATOM 487 CB GLN A 32 -0.362 -10.147 1.837 1.00 0.00 C ATOM 488 CG GLN A 32 -0.153 -11.385 0.961 1.00 0.00 C ATOM 489 CD GLN A 32 0.945 -12.260 1.567 1.00 0.00 C ATOM 490 OE1 GLN A 32 0.665 -13.276 2.172 1.00 0.00 O ATOM 491 NE2 GLN A 32 2.194 -11.906 1.430 1.00 0.00 N ATOM 0 H GLN A 32 -0.150 -8.339 0.285 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.325 -10.090 0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.501 -9.486 1.761 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.447 -10.440 2.883 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.082 -11.950 0.884 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.123 -11.086 -0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.430 -11.053 0.922 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.934 -12.482 1.831 1.00 0.00 H new ATOM 500 N TYR A 33 -1.813 -7.705 3.111 1.00 0.00 N ATOM 501 CA TYR A 33 -2.477 -7.012 4.257 1.00 0.00 C ATOM 502 C TYR A 33 -3.838 -6.492 3.781 1.00 0.00 C ATOM 503 O TYR A 33 -4.813 -6.500 4.508 1.00 0.00 O ATOM 504 CB TYR A 33 -1.541 -5.853 4.621 1.00 0.00 C ATOM 505 CG TYR A 33 -2.163 -5.030 5.715 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.082 -5.467 7.036 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.831 -3.841 5.404 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.667 -4.717 8.055 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.417 -3.087 6.424 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.336 -3.524 7.753 1.00 0.00 C ATOM 511 OH TYR A 33 -3.915 -2.782 8.762 1.00 0.00 O ATOM 0 H TYR A 33 -0.951 -7.269 2.783 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.648 -7.659 5.117 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.575 -6.240 4.947 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.356 -5.232 3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.566 -6.386 7.270 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.894 -3.507 4.379 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.604 -5.056 9.078 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.932 -2.168 6.188 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.337 -1.984 8.380 1.00 0.00 H new ATOM 521 N ILE A 34 -3.898 -6.061 2.549 1.00 0.00 N ATOM 522 CA ILE A 34 -5.183 -5.555 1.977 1.00 0.00 C ATOM 523 C ILE A 34 -6.133 -6.735 1.687 1.00 0.00 C ATOM 524 O ILE A 34 -7.283 -6.539 1.341 1.00 0.00 O ATOM 525 CB ILE A 34 -4.783 -4.849 0.674 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.794 -3.698 0.989 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.034 -4.327 -0.053 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.524 -2.445 1.489 1.00 0.00 C ATOM 0 H ILE A 34 -3.105 -6.037 1.908 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.708 -4.885 2.658 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.286 -5.559 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.079 -4.028 1.743 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.223 -3.454 0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.737 -3.828 -0.976 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.693 -5.163 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.559 -3.620 0.589 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.797 -1.660 1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.220 -2.100 0.724 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.074 -2.683 2.399 1.00 0.00 H new ATOM 540 N ASN A 35 -5.659 -7.955 1.821 1.00 0.00 N ATOM 541 CA ASN A 35 -6.530 -9.139 1.554 1.00 0.00 C ATOM 542 C ASN A 35 -7.517 -9.345 2.709 1.00 0.00 C ATOM 543 O ASN A 35 -8.579 -9.912 2.533 1.00 0.00 O ATOM 544 CB ASN A 35 -5.567 -10.325 1.453 1.00 0.00 C ATOM 545 CG ASN A 35 -6.312 -11.544 0.905 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.960 -11.466 -0.120 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.247 -12.677 1.551 1.00 0.00 N ATOM 0 H ASN A 35 -4.705 -8.177 2.104 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.124 -9.017 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.731 -10.073 0.801 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.149 -10.552 2.434 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.740 -13.496 1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.703 -12.743 2.411 1.00 0.00 H new ATOM 554 N ASP A 36 -7.172 -8.889 3.889 1.00 0.00 N ATOM 555 CA ASP A 36 -8.085 -9.057 5.061 1.00 0.00 C ATOM 556 C ASP A 36 -9.199 -8.007 5.026 1.00 0.00 C ATOM 557 O ASP A 36 -10.367 -8.334 4.930 1.00 0.00 O ATOM 558 CB ASP A 36 -7.197 -8.854 6.290 1.00 0.00 C ATOM 559 CG ASP A 36 -8.009 -9.128 7.558 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.095 -10.281 7.945 1.00 0.00 O ATOM 561 OD2 ASP A 36 -8.529 -8.179 8.120 1.00 0.00 O ATOM 0 H ASP A 36 -6.296 -8.407 4.090 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.571 -10.033 5.065 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.337 -9.522 6.245 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.809 -7.836 6.307 1.00 0.00 H new ATOM 566 N ASN A 37 -8.845 -6.747 5.104 1.00 0.00 N ATOM 567 CA ASN A 37 -9.882 -5.666 5.078 1.00 0.00 C ATOM 568 C ASN A 37 -10.716 -5.753 3.792 1.00 0.00 C ATOM 569 O ASN A 37 -11.867 -5.360 3.763 1.00 0.00 O ATOM 570 CB ASN A 37 -9.101 -4.345 5.139 1.00 0.00 C ATOM 571 CG ASN A 37 -8.170 -4.221 3.928 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.732 -5.209 3.377 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.847 -3.035 3.490 1.00 0.00 N ATOM 0 H ASN A 37 -7.882 -6.420 5.185 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.582 -5.753 5.909 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.795 -3.505 5.160 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.519 -4.301 6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.227 -2.940 2.686 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.214 -2.203 3.952 1.00 0.00 H new ATOM 580 N GLY A 38 -10.143 -6.273 2.737 1.00 0.00 N ATOM 581 CA GLY A 38 -10.895 -6.399 1.453 1.00 0.00 C ATOM 582 C GLY A 38 -11.022 -5.027 0.786 1.00 0.00 C ATOM 583 O GLY A 38 -12.110 -4.579 0.478 1.00 0.00 O ATOM 0 H GLY A 38 -9.183 -6.617 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.380 -7.091 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.885 -6.815 1.641 1.00 0.00 H new ATOM 587 N ILE A 39 -9.918 -4.363 0.556 1.00 0.00 N ATOM 588 CA ILE A 39 -9.967 -3.021 -0.098 1.00 0.00 C ATOM 589 C ILE A 39 -8.890 -2.929 -1.185 1.00 0.00 C ATOM 590 O ILE A 39 -7.803 -2.439 -0.950 1.00 0.00 O ATOM 591 CB ILE A 39 -9.692 -2.015 1.029 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.778 -2.133 2.111 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.684 -0.589 0.466 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.165 -1.843 1.518 1.00 0.00 C ATOM 0 H ILE A 39 -8.983 -4.693 0.794 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.924 -2.829 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.719 -2.234 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.763 -3.134 2.542 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.569 -1.434 2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.488 0.119 1.271 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.905 -0.501 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.653 -0.370 0.017 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.920 -1.931 2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.182 -0.833 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.378 -2.559 0.724 1.00 0.00 H new ATOM 606 N ASP A 40 -9.189 -3.394 -2.371 1.00 0.00 N ATOM 607 CA ASP A 40 -8.189 -3.335 -3.480 1.00 0.00 C ATOM 608 C ASP A 40 -8.798 -2.644 -4.702 1.00 0.00 C ATOM 609 O ASP A 40 -9.923 -2.913 -5.079 1.00 0.00 O ATOM 610 CB ASP A 40 -7.862 -4.795 -3.796 1.00 0.00 C ATOM 611 CG ASP A 40 -6.718 -4.852 -4.811 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.589 -4.611 -4.415 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.990 -5.137 -5.965 1.00 0.00 O ATOM 0 H ASP A 40 -10.085 -3.813 -2.620 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.299 -2.769 -3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.580 -5.322 -2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.743 -5.298 -4.195 1.00 0.00 H new ATOM 618 N GLY A 41 -8.062 -1.755 -5.322 1.00 0.00 N ATOM 619 CA GLY A 41 -8.596 -1.042 -6.520 1.00 0.00 C ATOM 620 C GLY A 41 -7.460 -0.310 -7.239 1.00 0.00 C ATOM 621 O GLY A 41 -6.885 -0.819 -8.182 1.00 0.00 O ATOM 0 H GLY A 41 -7.115 -1.493 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.068 -1.754 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.365 -0.331 -6.218 1.00 0.00 H new ATOM 625 N GLU A 42 -7.140 0.885 -6.806 1.00 0.00 N ATOM 626 CA GLU A 42 -6.046 1.658 -7.470 1.00 0.00 C ATOM 627 C GLU A 42 -4.982 2.067 -6.448 1.00 0.00 C ATOM 628 O GLU A 42 -5.267 2.754 -5.485 1.00 0.00 O ATOM 629 CB GLU A 42 -6.734 2.898 -8.060 1.00 0.00 C ATOM 630 CG GLU A 42 -6.389 3.025 -9.547 1.00 0.00 C ATOM 631 CD GLU A 42 -5.210 3.984 -9.720 1.00 0.00 C ATOM 632 OE1 GLU A 42 -4.093 3.574 -9.447 1.00 0.00 O ATOM 633 OE2 GLU A 42 -5.443 5.112 -10.121 1.00 0.00 O ATOM 0 H GLU A 42 -7.589 1.358 -6.022 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.536 1.072 -8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.814 2.821 -7.933 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.413 3.792 -7.525 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.138 2.047 -9.957 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.253 3.391 -10.101 1.00 0.00 H new ATOM 640 N TRP A 43 -3.758 1.647 -6.656 1.00 0.00 N ATOM 641 CA TRP A 43 -2.669 2.007 -5.701 1.00 0.00 C ATOM 642 C TRP A 43 -1.810 3.139 -6.271 1.00 0.00 C ATOM 643 O TRP A 43 -0.734 2.907 -6.793 1.00 0.00 O ATOM 644 CB TRP A 43 -1.813 0.746 -5.548 1.00 0.00 C ATOM 645 CG TRP A 43 -2.497 -0.278 -4.703 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.827 -0.540 -4.669 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.880 -1.191 -3.767 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.051 -1.573 -3.780 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.880 -2.001 -3.191 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.553 -1.387 -3.372 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.572 -2.977 -2.250 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.234 -2.368 -2.421 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.242 -3.160 -1.860 1.00 0.00 C ATOM 0 H TRP A 43 -3.468 1.071 -7.446 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.076 2.346 -4.749 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.602 0.326 -6.532 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.854 1.007 -5.101 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.585 -0.026 -5.242 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.970 -1.970 -3.583 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.230 -0.780 -3.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.354 -3.589 -1.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.793 -2.512 -2.121 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.993 -3.912 -1.126 1.00 0.00 H new ATOM 664 N THR A 44 -2.266 4.360 -6.169 1.00 0.00 N ATOM 665 CA THR A 44 -1.459 5.499 -6.699 1.00 0.00 C ATOM 666 C THR A 44 -0.145 5.602 -5.922 1.00 0.00 C ATOM 667 O THR A 44 -0.130 5.577 -4.705 1.00 0.00 O ATOM 668 CB THR A 44 -2.311 6.749 -6.481 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.570 6.907 -5.093 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.633 6.611 -7.239 1.00 0.00 C ATOM 0 H THR A 44 -3.157 4.617 -5.744 1.00 0.00 H new ATOM 0 HA THR A 44 -1.209 5.371 -7.752 1.00 0.00 H new ATOM 0 HB THR A 44 -1.775 7.622 -6.853 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.115 7.709 -4.951 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.238 7.504 -7.081 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.431 6.493 -8.304 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.173 5.738 -6.873 1.00 0.00 H new ATOM 678 N TYR A 45 0.955 5.713 -6.617 1.00 0.00 N ATOM 679 CA TYR A 45 2.277 5.815 -5.928 1.00 0.00 C ATOM 680 C TYR A 45 2.664 7.292 -5.769 1.00 0.00 C ATOM 681 O TYR A 45 2.084 8.158 -6.397 1.00 0.00 O ATOM 682 CB TYR A 45 3.259 5.096 -6.858 1.00 0.00 C ATOM 683 CG TYR A 45 4.647 5.125 -6.261 1.00 0.00 C ATOM 684 CD1 TYR A 45 4.880 4.569 -4.998 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.701 5.709 -6.973 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.166 4.597 -4.447 1.00 0.00 C ATOM 687 CE2 TYR A 45 6.987 5.737 -6.423 1.00 0.00 C ATOM 688 CZ TYR A 45 7.220 5.181 -5.159 1.00 0.00 C ATOM 689 OH TYR A 45 8.488 5.210 -4.616 1.00 0.00 O ATOM 0 H TYR A 45 0.997 5.738 -7.636 1.00 0.00 H new ATOM 0 HA TYR A 45 2.268 5.376 -4.930 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.941 4.065 -7.010 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.264 5.576 -7.837 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.067 4.118 -4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.521 6.138 -7.948 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.345 4.168 -3.472 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.800 6.187 -6.973 1.00 0.00 H new ATOM 0 HH TYR A 45 9.101 5.650 -5.241 1.00 0.00 H new ATOM 699 N ASP A 46 3.639 7.586 -4.943 1.00 0.00 N ATOM 700 CA ASP A 46 4.061 9.012 -4.757 1.00 0.00 C ATOM 701 C ASP A 46 5.587 9.110 -4.685 1.00 0.00 C ATOM 702 O ASP A 46 6.226 8.418 -3.913 1.00 0.00 O ATOM 703 CB ASP A 46 3.441 9.473 -3.431 1.00 0.00 C ATOM 704 CG ASP A 46 1.929 9.219 -3.437 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.232 9.929 -4.142 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.497 8.319 -2.736 1.00 0.00 O ATOM 0 H ASP A 46 4.160 6.904 -4.391 1.00 0.00 H new ATOM 0 HA ASP A 46 3.732 9.633 -5.590 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.903 8.940 -2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.638 10.534 -3.278 1.00 0.00 H new ATOM 711 N ASP A 47 6.170 9.974 -5.476 1.00 0.00 N ATOM 712 CA ASP A 47 7.657 10.135 -5.452 1.00 0.00 C ATOM 713 C ASP A 47 8.104 10.924 -4.208 1.00 0.00 C ATOM 714 O ASP A 47 9.285 11.096 -3.973 1.00 0.00 O ATOM 715 CB ASP A 47 8.001 10.904 -6.734 1.00 0.00 C ATOM 716 CG ASP A 47 7.285 12.259 -6.742 1.00 0.00 C ATOM 717 OD1 ASP A 47 7.725 13.144 -6.026 1.00 0.00 O ATOM 718 OD2 ASP A 47 6.310 12.387 -7.464 1.00 0.00 O ATOM 0 H ASP A 47 5.681 10.576 -6.138 1.00 0.00 H new ATOM 0 HA ASP A 47 8.166 9.172 -5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.079 11.053 -6.800 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.705 10.322 -7.607 1.00 0.00 H new ATOM 723 N ALA A 48 7.174 11.403 -3.409 1.00 0.00 N ATOM 724 CA ALA A 48 7.550 12.177 -2.183 1.00 0.00 C ATOM 725 C ALA A 48 8.463 11.337 -1.282 1.00 0.00 C ATOM 726 O ALA A 48 9.649 11.586 -1.178 1.00 0.00 O ATOM 727 CB ALA A 48 6.222 12.466 -1.476 1.00 0.00 C ATOM 0 H ALA A 48 6.171 11.290 -3.556 1.00 0.00 H new ATOM 0 HA ALA A 48 8.095 13.090 -2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.411 13.032 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.577 13.046 -2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.732 11.526 -1.224 1.00 0.00 H new ATOM 733 N THR A 49 7.911 10.344 -0.639 1.00 0.00 N ATOM 734 CA THR A 49 8.725 9.470 0.256 1.00 0.00 C ATOM 735 C THR A 49 8.403 8.002 -0.038 1.00 0.00 C ATOM 736 O THR A 49 8.305 7.186 0.857 1.00 0.00 O ATOM 737 CB THR A 49 8.292 9.848 1.677 1.00 0.00 C ATOM 738 OG1 THR A 49 9.038 9.086 2.616 1.00 0.00 O ATOM 739 CG2 THR A 49 6.799 9.560 1.854 1.00 0.00 C ATOM 0 H THR A 49 6.923 10.098 -0.696 1.00 0.00 H new ATOM 0 HA THR A 49 9.798 9.601 0.116 1.00 0.00 H new ATOM 0 HB THR A 49 8.475 10.910 1.842 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.957 8.133 2.402 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.494 9.830 2.865 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.228 10.146 1.134 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.611 8.499 1.689 1.00 0.00 H new ATOM 747 N LYS A 50 8.216 7.675 -1.291 1.00 0.00 N ATOM 748 CA LYS A 50 7.875 6.272 -1.681 1.00 0.00 C ATOM 749 C LYS A 50 6.583 5.824 -0.993 1.00 0.00 C ATOM 750 O LYS A 50 6.468 4.701 -0.539 1.00 0.00 O ATOM 751 CB LYS A 50 9.061 5.394 -1.249 1.00 0.00 C ATOM 752 CG LYS A 50 10.351 5.913 -1.895 1.00 0.00 C ATOM 753 CD LYS A 50 11.234 4.732 -2.305 1.00 0.00 C ATOM 754 CE LYS A 50 12.109 4.313 -1.121 1.00 0.00 C ATOM 755 NZ LYS A 50 13.257 5.261 -1.138 1.00 0.00 N ATOM 0 H LYS A 50 8.286 8.329 -2.071 1.00 0.00 H new ATOM 0 HA LYS A 50 7.707 6.191 -2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.157 5.404 -0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.886 4.359 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.113 6.522 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.887 6.555 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.614 3.895 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.860 5.009 -3.153 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.559 4.375 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.447 3.282 -1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.137 4.738 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.112 5.968 -1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.325 5.741 -0.218 1.00 0.00 H new ATOM 769 N THR A 51 5.603 6.693 -0.932 1.00 0.00 N ATOM 770 CA THR A 51 4.304 6.322 -0.295 1.00 0.00 C ATOM 771 C THR A 51 3.435 5.582 -1.313 1.00 0.00 C ATOM 772 O THR A 51 3.730 5.564 -2.494 1.00 0.00 O ATOM 773 CB THR A 51 3.647 7.649 0.102 1.00 0.00 C ATOM 774 OG1 THR A 51 4.491 8.341 1.008 1.00 0.00 O ATOM 775 CG2 THR A 51 2.295 7.379 0.771 1.00 0.00 C ATOM 0 H THR A 51 5.649 7.644 -1.297 1.00 0.00 H new ATOM 0 HA THR A 51 4.436 5.669 0.568 1.00 0.00 H new ATOM 0 HB THR A 51 3.492 8.255 -0.791 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.073 9.190 1.261 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.832 8.325 1.051 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.644 6.849 0.076 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.445 6.771 1.663 1.00 0.00 H new ATOM 783 N TRP A 52 2.370 4.973 -0.865 1.00 0.00 N ATOM 784 CA TRP A 52 1.480 4.234 -1.802 1.00 0.00 C ATOM 785 C TRP A 52 0.014 4.530 -1.496 1.00 0.00 C ATOM 786 O TRP A 52 -0.305 5.375 -0.682 1.00 0.00 O ATOM 787 CB TRP A 52 1.764 2.761 -1.542 1.00 0.00 C ATOM 788 CG TRP A 52 3.007 2.344 -2.248 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.233 2.250 -1.692 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.151 1.949 -3.632 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.130 1.833 -2.662 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.505 1.633 -3.879 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.237 1.843 -4.684 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.938 1.222 -5.140 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.662 1.430 -5.957 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.013 1.121 -6.185 1.00 0.00 C ATOM 0 H TRP A 52 2.079 4.956 0.112 1.00 0.00 H new ATOM 0 HA TRP A 52 1.662 4.521 -2.838 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.870 2.587 -0.471 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.924 2.156 -1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.475 2.464 -0.661 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.127 1.691 -2.499 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.197 2.080 -4.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.978 0.984 -5.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.948 1.350 -6.763 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.337 0.806 -7.166 1.00 0.00 H new ATOM 807 N THR A 53 -0.876 3.822 -2.140 1.00 0.00 N ATOM 808 CA THR A 53 -2.332 4.029 -1.896 1.00 0.00 C ATOM 809 C THR A 53 -3.099 2.757 -2.271 1.00 0.00 C ATOM 810 O THR A 53 -2.516 1.770 -2.674 1.00 0.00 O ATOM 811 CB THR A 53 -2.744 5.199 -2.800 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.694 6.156 -2.861 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.001 5.866 -2.239 1.00 0.00 C ATOM 0 H THR A 53 -0.654 3.104 -2.830 1.00 0.00 H new ATOM 0 HA THR A 53 -2.550 4.246 -0.850 1.00 0.00 H new ATOM 0 HB THR A 53 -2.947 4.819 -3.801 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.515 6.386 -3.797 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.291 6.696 -2.883 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.812 5.138 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.798 6.239 -1.235 1.00 0.00 H new ATOM 821 N VAL A 54 -4.401 2.771 -2.129 1.00 0.00 N ATOM 822 CA VAL A 54 -5.227 1.561 -2.467 1.00 0.00 C ATOM 823 C VAL A 54 -6.712 1.889 -2.255 1.00 0.00 C ATOM 824 O VAL A 54 -7.304 1.519 -1.260 1.00 0.00 O ATOM 825 CB VAL A 54 -4.751 0.434 -1.514 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.707 0.945 -0.078 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.699 -0.771 -1.578 1.00 0.00 C ATOM 0 H VAL A 54 -4.935 3.572 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.109 1.251 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.755 0.126 -1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.372 0.146 0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.015 1.785 -0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.703 1.270 0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.345 -1.549 -0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.701 -0.461 -1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.725 -1.160 -2.596 1.00 0.00 H new ATOM 837 N THR A 55 -7.307 2.583 -3.191 1.00 0.00 N ATOM 838 CA THR A 55 -8.750 2.945 -3.064 1.00 0.00 C ATOM 839 C THR A 55 -9.630 1.790 -3.547 1.00 0.00 C ATOM 840 O THR A 55 -9.367 1.189 -4.571 1.00 0.00 O ATOM 841 CB THR A 55 -8.930 4.167 -3.966 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.852 5.070 -3.758 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.250 4.860 -3.632 1.00 0.00 C ATOM 0 H THR A 55 -6.853 2.916 -4.042 1.00 0.00 H new ATOM 0 HA THR A 55 -9.035 3.151 -2.032 1.00 0.00 H new ATOM 0 HB THR A 55 -8.943 3.850 -5.009 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.965 5.853 -4.336 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.377 5.731 -4.275 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.076 4.167 -3.792 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.240 5.178 -2.589 1.00 0.00 H new ATOM 851 N GLU A 56 -10.672 1.479 -2.819 1.00 0.00 N ATOM 852 CA GLU A 56 -11.575 0.361 -3.235 1.00 0.00 C ATOM 853 C GLU A 56 -12.297 0.724 -4.535 1.00 0.00 C ATOM 854 O GLU A 56 -12.522 -0.170 -5.335 1.00 0.00 O ATOM 855 CB GLU A 56 -12.579 0.202 -2.091 1.00 0.00 C ATOM 856 CG GLU A 56 -13.152 -1.216 -2.107 1.00 0.00 C ATOM 857 CD GLU A 56 -14.545 -1.211 -1.476 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.645 -0.864 -0.311 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.489 -1.554 -2.169 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.613 1.889 -4.709 1.00 0.00 O ATOM 0 H GLU A 56 -10.937 1.950 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.026 -0.562 -3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.092 0.398 -1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.382 0.931 -2.194 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.206 -1.586 -3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.495 -1.891 -1.558 1.00 0.00 H new TER 867 GLU A 56