USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 487 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 0 HIS : no HD1:sc= -9.08! C(o=-17!,f=-26!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.55 K(o=-17,f=-22!) USER MOD Set 1.3: A 52 GLN : amide:sc= -6.91! C(o=-17!,f=-16!) USER MOD Single : A 1 MET CE :methyl 174:sc=-0.00224 (180deg=-0.0652) USER MOD Single : A 5 SER OG : rot 43:sc= 0.0593 USER MOD Single : A 7 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.018) USER MOD Single : A 9 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.23) USER MOD Single : A -1 ARG N :NH3+ -109:sc= 0.118 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -4.38! C(o=-4.4!,f=-3.6!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0876 K(o=-0.088,f=-1.9) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 1.03 (180deg=0.873) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HE2:sc= -3.24 X(o=-3.2,f=-3.7!) USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= 1.21 (180deg=1.14) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.318 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 55 ASN : amide:sc= -3.26! C(o=-3.3!,f=-6.3!) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 7.773 8.840 -3.557 1.00 0.82 N ATOM 108 CA ARG A -1 6.461 8.232 -3.462 1.00 0.69 C ATOM 109 C ARG A -1 6.578 6.801 -2.984 1.00 0.61 C ATOM 110 O ARG A -1 7.666 6.225 -2.970 1.00 0.73 O ATOM 111 CB ARG A -1 5.752 8.250 -4.822 1.00 0.76 C ATOM 112 CG ARG A -1 6.262 7.185 -5.786 1.00 0.86 C ATOM 113 CD ARG A -1 5.349 7.039 -6.992 1.00 1.44 C ATOM 114 NE ARG A -1 5.605 5.805 -7.729 1.00 1.94 N ATOM 115 CZ ARG A -1 4.688 5.184 -8.472 1.00 2.72 C ATOM 116 NH1 ARG A -1 3.476 5.709 -8.606 1.00 3.04 N ATOM 117 NH2 ARG A -1 4.983 4.040 -9.083 1.00 3.51 N ATOM 0 H1 ARG A -1 7.884 9.546 -2.801 1.00 0.82 H new ATOM 0 H2 ARG A -1 8.504 8.107 -3.456 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.874 9.305 -4.482 1.00 0.82 H new ATOM 0 HA ARG A -1 5.876 8.810 -2.747 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.683 8.107 -4.668 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.880 9.232 -5.277 1.00 0.76 H new ATOM 0 HG2 ARG A -1 7.267 7.446 -6.119 1.00 0.86 H new ATOM 0 HG3 ARG A -1 6.336 6.229 -5.267 1.00 0.86 H new ATOM 0 HD2 ARG A -1 4.310 7.055 -6.663 1.00 1.44 H new ATOM 0 HD3 ARG A -1 5.487 7.892 -7.656 1.00 1.44 H new ATOM 0 HE ARG A -1 6.537 5.395 -7.672 1.00 1.94 H new ATOM 0 HH11 ARG A -1 3.246 6.587 -8.141 1.00 3.04 H new ATOM 0 HH12 ARG A -1 2.775 5.234 -9.174 1.00 3.04 H new ATOM 0 HH21 ARG A -1 5.914 3.634 -8.984 1.00 3.51 H new ATOM 0 HH22 ARG A -1 4.279 3.568 -9.650 1.00 3.51 H new ATOM 131 N HIS A 0 5.453 6.240 -2.596 1.00 0.50 N ATOM 132 CA HIS A 0 5.415 4.884 -2.104 1.00 0.53 C ATOM 133 C HIS A 0 4.321 4.087 -2.797 1.00 0.44 C ATOM 134 O HIS A 0 3.238 4.609 -3.072 1.00 0.41 O ATOM 135 CB HIS A 0 5.215 4.868 -0.585 1.00 0.61 C ATOM 136 CG HIS A 0 4.011 5.621 -0.106 1.00 0.57 C ATOM 137 ND1 HIS A 0 4.091 6.647 0.803 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.696 5.487 -0.397 1.00 0.51 C ATOM 139 CE1 HIS A 0 2.882 7.110 1.050 1.00 0.85 C ATOM 140 NE2 HIS A 0 2.021 6.425 0.334 1.00 0.66 N ATOM 0 H HIS A 0 4.547 6.708 -2.613 1.00 0.50 H new ATOM 0 HA HIS A 0 6.372 4.413 -2.330 1.00 0.53 H new ATOM 0 HB2 HIS A 0 5.135 3.833 -0.253 1.00 0.61 H new ATOM 0 HB3 HIS A 0 6.102 5.288 -0.111 1.00 0.61 H new ATOM 0 HD2 HIS A 0 2.261 4.772 -1.080 1.00 0.51 H new ATOM 0 HE1 HIS A 0 2.641 7.916 1.727 1.00 0.85 H new ATOM 0 HE2 HIS A 0 1.011 6.569 0.324 1.00 0.66 H new ATOM 149 N MET A 1 4.626 2.846 -3.112 1.00 0.50 N ATOM 150 CA MET A 1 3.632 1.911 -3.603 1.00 0.47 C ATOM 151 C MET A 1 3.501 0.765 -2.618 1.00 0.43 C ATOM 152 O MET A 1 4.403 -0.065 -2.502 1.00 0.51 O ATOM 153 CB MET A 1 4.015 1.372 -4.986 1.00 0.56 C ATOM 154 CG MET A 1 3.094 0.263 -5.480 1.00 0.56 C ATOM 155 SD MET A 1 3.562 -0.378 -7.100 1.00 0.67 S ATOM 156 CE MET A 1 2.456 -1.781 -7.227 1.00 1.75 C ATOM 0 H MET A 1 5.566 2.457 -3.036 1.00 0.50 H new ATOM 0 HA MET A 1 2.679 2.430 -3.699 1.00 0.47 H new ATOM 0 HB2 MET A 1 4.001 2.192 -5.704 1.00 0.56 H new ATOM 0 HB3 MET A 1 5.038 0.996 -4.951 1.00 0.56 H new ATOM 0 HG2 MET A 1 3.099 -0.553 -4.758 1.00 0.56 H new ATOM 0 HG3 MET A 1 2.073 0.641 -5.527 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.544 -2.225 -8.219 1.00 1.75 H new ATOM 0 HE2 MET A 1 2.721 -2.522 -6.473 1.00 1.75 H new ATOM 0 HE3 MET A 1 1.430 -1.451 -7.066 1.00 1.75 H new ATOM 166 N LEU A 2 2.392 0.716 -1.901 1.00 0.34 N ATOM 167 CA LEU A 2 2.207 -0.330 -0.919 1.00 0.32 C ATOM 168 C LEU A 2 1.287 -1.389 -1.483 1.00 0.30 C ATOM 169 O LEU A 2 0.162 -1.104 -1.892 1.00 0.33 O ATOM 170 CB LEU A 2 1.657 0.219 0.403 1.00 0.33 C ATOM 171 CG LEU A 2 1.827 -0.716 1.619 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.785 -1.821 1.633 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.218 -1.330 1.629 1.00 0.50 C ATOM 0 H LEU A 2 1.620 1.378 -1.980 1.00 0.34 H new ATOM 0 HA LEU A 2 3.179 -0.771 -0.699 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.152 1.166 0.620 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.596 0.436 0.276 1.00 0.33 H new ATOM 0 HG LEU A 2 1.690 -0.108 2.513 1.00 0.38 H new ATOM 0 HD11 LEU A 2 0.940 -2.456 2.505 1.00 0.36 H new ATOM 0 HD12 LEU A 2 -0.211 -1.381 1.677 1.00 0.36 H new ATOM 0 HD13 LEU A 2 0.877 -2.420 0.727 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.320 -1.986 2.493 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.368 -1.906 0.716 1.00 0.50 H new ATOM 0 HD23 LEU A 2 3.965 -0.538 1.685 1.00 0.50 H new ATOM 185 N VAL A 3 1.781 -2.608 -1.505 1.00 0.42 N ATOM 186 CA VAL A 3 1.065 -3.705 -2.109 1.00 0.40 C ATOM 187 C VAL A 3 0.390 -4.572 -1.033 1.00 0.40 C ATOM 188 O VAL A 3 1.030 -5.071 -0.107 1.00 0.52 O ATOM 189 CB VAL A 3 2.019 -4.518 -3.019 1.00 0.54 C ATOM 190 CG1 VAL A 3 3.010 -5.357 -2.223 1.00 1.03 C ATOM 191 CG2 VAL A 3 1.235 -5.362 -4.004 1.00 1.53 C ATOM 0 H VAL A 3 2.685 -2.863 -1.107 1.00 0.42 H new ATOM 0 HA VAL A 3 0.266 -3.315 -2.739 1.00 0.40 H new ATOM 0 HB VAL A 3 2.613 -3.801 -3.585 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.655 -5.907 -2.909 1.00 1.03 H new ATOM 0 HG12 VAL A 3 3.619 -4.705 -1.597 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.467 -6.061 -1.593 1.00 1.03 H new ATOM 0 HG21 VAL A 3 1.926 -5.924 -4.632 1.00 1.53 H new ATOM 0 HG22 VAL A 3 0.594 -6.055 -3.460 1.00 1.53 H new ATOM 0 HG23 VAL A 3 0.620 -4.715 -4.630 1.00 1.53 H new ATOM 201 N LEU A 4 -0.916 -4.729 -1.170 1.00 0.34 N ATOM 202 CA LEU A 4 -1.740 -5.424 -0.192 1.00 0.41 C ATOM 203 C LEU A 4 -2.211 -6.739 -0.786 1.00 0.36 C ATOM 204 O LEU A 4 -2.592 -6.794 -1.952 1.00 0.32 O ATOM 205 CB LEU A 4 -2.952 -4.557 0.164 1.00 0.49 C ATOM 206 CG LEU A 4 -3.172 -4.273 1.660 1.00 0.96 C ATOM 207 CD1 LEU A 4 -3.834 -5.463 2.337 1.00 1.85 C ATOM 208 CD2 LEU A 4 -1.859 -3.944 2.354 1.00 1.66 C ATOM 0 H LEU A 4 -1.440 -4.375 -1.970 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.159 -5.616 0.710 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -2.854 -3.603 -0.354 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -3.846 -5.042 -0.227 1.00 0.49 H new ATOM 0 HG LEU A 4 -3.830 -3.408 1.742 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -3.982 -5.244 3.395 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -4.799 -5.658 1.869 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -3.197 -6.341 2.234 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -2.045 -3.748 3.410 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -1.175 -4.787 2.256 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -1.415 -3.061 1.894 1.00 1.66 H new ATOM 220 N SER A 5 -2.219 -7.793 0.001 1.00 0.42 N ATOM 221 CA SER A 5 -2.518 -9.104 -0.535 1.00 0.43 C ATOM 222 C SER A 5 -4.019 -9.354 -0.544 1.00 0.43 C ATOM 223 O SER A 5 -4.658 -9.444 0.503 1.00 0.55 O ATOM 224 CB SER A 5 -1.779 -10.174 0.268 1.00 0.55 C ATOM 225 OG SER A 5 -1.888 -9.933 1.659 1.00 1.19 O ATOM 0 H SER A 5 -2.025 -7.770 1.002 1.00 0.42 H new ATOM 0 HA SER A 5 -2.174 -9.152 -1.568 1.00 0.43 H new ATOM 0 HB2 SER A 5 -2.188 -11.157 0.033 1.00 0.55 H new ATOM 0 HB3 SER A 5 -0.728 -10.189 -0.021 1.00 0.55 H new ATOM 0 HG SER A 5 -2.809 -9.676 1.875 1.00 1.19 H new ATOM 231 N ARG A 6 -4.579 -9.435 -1.744 1.00 0.37 N ATOM 232 CA ARG A 6 -6.007 -9.617 -1.912 1.00 0.42 C ATOM 233 C ARG A 6 -6.244 -10.420 -3.175 1.00 0.38 C ATOM 234 O ARG A 6 -5.933 -9.962 -4.274 1.00 0.37 O ATOM 235 CB ARG A 6 -6.696 -8.254 -2.010 1.00 0.50 C ATOM 236 CG ARG A 6 -8.213 -8.294 -1.876 1.00 0.96 C ATOM 237 CD ARG A 6 -8.662 -8.321 -0.419 1.00 1.31 C ATOM 238 NE ARG A 6 -8.493 -9.632 0.208 1.00 1.92 N ATOM 239 CZ ARG A 6 -8.576 -9.840 1.521 1.00 2.57 C ATOM 240 NH1 ARG A 6 -8.710 -8.821 2.359 1.00 2.77 N ATOM 241 NH2 ARG A 6 -8.491 -11.070 2.007 1.00 3.50 N ATOM 0 H ARG A 6 -4.058 -9.377 -2.619 1.00 0.37 H new ATOM 0 HA ARG A 6 -6.422 -10.149 -1.056 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.294 -7.603 -1.234 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -6.442 -7.802 -2.969 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -8.643 -7.423 -2.371 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -8.598 -9.175 -2.390 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -8.095 -7.580 0.144 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -9.711 -8.030 -0.363 1.00 1.31 H new ATOM 0 HE ARG A 6 -8.301 -10.432 -0.395 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -8.750 -7.867 2.000 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -8.773 -8.991 3.363 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -8.362 -11.860 1.375 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -8.555 -11.226 3.013 1.00 3.50 H new ATOM 255 N LYS A 7 -6.833 -11.587 -3.030 1.00 0.40 N ATOM 256 CA LYS A 7 -6.941 -12.523 -4.135 1.00 0.42 C ATOM 257 C LYS A 7 -8.290 -12.375 -4.814 1.00 0.45 C ATOM 258 O LYS A 7 -8.938 -13.354 -5.187 1.00 0.61 O ATOM 259 CB LYS A 7 -6.714 -13.959 -3.641 1.00 0.47 C ATOM 260 CG LYS A 7 -5.327 -14.178 -3.040 1.00 0.64 C ATOM 261 CD LYS A 7 -5.269 -13.782 -1.566 1.00 0.77 C ATOM 262 CE LYS A 7 -3.859 -13.450 -1.122 1.00 0.66 C ATOM 263 NZ LYS A 7 -3.759 -13.333 0.359 1.00 0.85 N ATOM 0 H LYS A 7 -7.246 -11.914 -2.157 1.00 0.40 H new ATOM 0 HA LYS A 7 -6.169 -12.299 -4.871 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -7.469 -14.202 -2.894 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.855 -14.649 -4.473 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -5.049 -15.227 -3.144 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.594 -13.597 -3.600 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -5.915 -12.920 -1.397 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -5.659 -14.597 -0.956 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -3.176 -14.224 -1.472 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -3.544 -12.514 -1.583 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -2.767 -13.172 0.628 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -4.340 -12.534 0.684 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -4.100 -14.211 0.800 1.00 0.85 H new ATOM 277 N ILE A 8 -8.695 -11.125 -4.974 1.00 0.47 N ATOM 278 CA ILE A 8 -9.980 -10.799 -5.571 1.00 0.53 C ATOM 279 C ILE A 8 -9.790 -9.817 -6.722 1.00 0.54 C ATOM 280 O ILE A 8 -10.699 -9.604 -7.520 1.00 0.66 O ATOM 281 CB ILE A 8 -10.929 -10.171 -4.522 1.00 0.62 C ATOM 282 CG1 ILE A 8 -10.706 -10.821 -3.150 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.380 -10.336 -4.957 1.00 0.72 C ATOM 284 CD1 ILE A 8 -11.508 -10.188 -2.033 1.00 1.17 C ATOM 0 H ILE A 8 -8.146 -10.312 -4.695 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.422 -11.723 -5.944 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.709 -9.106 -4.443 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -10.963 -11.878 -3.214 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -9.647 -10.765 -2.900 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -13.037 -9.890 -4.210 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.531 -9.840 -5.916 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.612 -11.396 -5.057 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -11.296 -10.703 -1.096 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -11.235 -9.137 -1.940 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -12.571 -10.268 -2.258 1.00 1.17 H new ATOM 296 N ASN A 9 -8.583 -9.235 -6.788 1.00 0.50 N ATOM 297 CA ASN A 9 -8.219 -8.211 -7.784 1.00 0.51 C ATOM 298 C ASN A 9 -9.315 -7.159 -7.964 1.00 0.56 C ATOM 299 O ASN A 9 -9.481 -6.585 -9.041 1.00 0.74 O ATOM 300 CB ASN A 9 -7.808 -8.843 -9.135 1.00 0.60 C ATOM 301 CG ASN A 9 -8.930 -9.534 -9.897 1.00 1.27 C ATOM 302 OD1 ASN A 9 -9.655 -8.907 -10.674 1.00 2.27 O ATOM 303 ND2 ASN A 9 -9.048 -10.843 -9.721 1.00 1.56 N ATOM 0 H ASN A 9 -7.824 -9.463 -6.146 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.346 -7.691 -7.390 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -7.387 -8.063 -9.769 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -7.015 -9.568 -8.952 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -9.756 -11.365 -10.237 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -8.430 -11.328 -9.070 1.00 1.56 H new ATOM 310 N GLU A 10 -10.022 -6.870 -6.880 1.00 0.74 N ATOM 311 CA GLU A 10 -11.052 -5.848 -6.892 1.00 0.81 C ATOM 312 C GLU A 10 -10.420 -4.483 -6.679 1.00 0.77 C ATOM 313 O GLU A 10 -9.199 -4.369 -6.586 1.00 1.04 O ATOM 314 CB GLU A 10 -12.097 -6.125 -5.810 1.00 0.87 C ATOM 315 CG GLU A 10 -11.535 -6.145 -4.396 1.00 0.82 C ATOM 316 CD GLU A 10 -12.625 -6.212 -3.342 1.00 0.95 C ATOM 317 OE1 GLU A 10 -13.116 -7.323 -3.054 1.00 1.11 O ATOM 318 OE2 GLU A 10 -12.996 -5.157 -2.793 1.00 1.12 O ATOM 0 H GLU A 10 -9.898 -7.333 -5.979 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.553 -5.863 -7.860 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.876 -5.365 -5.869 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.571 -7.085 -6.015 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.871 -7.002 -4.284 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.932 -5.252 -4.235 1.00 0.82 H new ATOM 325 N ALA A 11 -11.246 -3.464 -6.571 1.00 0.53 N ATOM 326 CA ALA A 11 -10.755 -2.109 -6.399 1.00 0.46 C ATOM 327 C ALA A 11 -11.055 -1.637 -4.995 1.00 0.38 C ATOM 328 O ALA A 11 -12.109 -1.951 -4.445 1.00 0.41 O ATOM 329 CB ALA A 11 -11.390 -1.176 -7.418 1.00 0.56 C ATOM 0 H ALA A 11 -12.262 -3.546 -6.599 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.677 -2.100 -6.558 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -11.009 -0.165 -7.273 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.144 -1.515 -8.424 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.472 -1.178 -7.288 1.00 0.56 H new ATOM 335 N ILE A 12 -10.137 -0.891 -4.408 1.00 0.34 N ATOM 336 CA ILE A 12 -10.316 -0.443 -3.042 1.00 0.32 C ATOM 337 C ILE A 12 -10.646 1.041 -3.012 1.00 0.28 C ATOM 338 O ILE A 12 -9.800 1.878 -3.314 1.00 0.33 O ATOM 339 CB ILE A 12 -9.052 -0.701 -2.188 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.561 -2.143 -2.362 1.00 0.42 C ATOM 341 CG2 ILE A 12 -9.336 -0.416 -0.719 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.576 -3.194 -1.965 1.00 0.98 C ATOM 0 H ILE A 12 -9.270 -0.586 -4.851 1.00 0.34 H new ATOM 0 HA ILE A 12 -11.142 -1.014 -2.618 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.267 -0.027 -2.531 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.283 -2.297 -3.405 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.658 -2.282 -1.767 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -8.437 -0.602 -0.132 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.637 0.625 -0.602 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -10.138 -1.067 -0.371 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -9.151 -4.186 -2.118 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.837 -3.069 -0.914 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.471 -3.084 -2.577 1.00 0.98 H new ATOM 354 N GLN A 13 -11.890 1.349 -2.673 1.00 0.25 N ATOM 355 CA GLN A 13 -12.329 2.725 -2.506 1.00 0.26 C ATOM 356 C GLN A 13 -12.635 2.989 -1.040 1.00 0.25 C ATOM 357 O GLN A 13 -13.662 2.548 -0.520 1.00 0.30 O ATOM 358 CB GLN A 13 -13.573 3.002 -3.353 1.00 0.33 C ATOM 359 CG GLN A 13 -14.213 4.362 -3.079 1.00 0.40 C ATOM 360 CD GLN A 13 -13.470 5.518 -3.719 1.00 0.81 C ATOM 361 OE1 GLN A 13 -13.799 5.943 -4.824 1.00 1.62 O ATOM 362 NE2 GLN A 13 -12.457 6.030 -3.039 1.00 0.91 N ATOM 0 H GLN A 13 -12.619 0.655 -2.507 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.530 3.389 -2.838 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.304 2.943 -4.408 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.309 2.220 -3.168 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -15.240 4.352 -3.445 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.261 4.522 -2.002 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.213 5.651 -2.124 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -11.920 6.804 -3.430 1.00 0.91 H new ATOM 371 N ILE A 14 -11.731 3.669 -0.366 1.00 0.25 N ATOM 372 CA ILE A 14 -11.931 3.992 1.034 1.00 0.26 C ATOM 373 C ILE A 14 -11.994 5.499 1.253 1.00 0.29 C ATOM 374 O ILE A 14 -11.068 6.232 0.893 1.00 0.30 O ATOM 375 CB ILE A 14 -10.855 3.368 1.958 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.428 3.741 1.517 1.00 0.28 C ATOM 377 CG2 ILE A 14 -11.029 1.854 2.017 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.867 2.890 0.394 1.00 0.31 C ATOM 0 H ILE A 14 -10.854 4.008 -0.761 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.890 3.551 1.307 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.995 3.780 2.957 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.421 4.784 1.202 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.765 3.664 2.379 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -10.268 1.425 2.669 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -12.018 1.616 2.409 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.926 1.437 1.015 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.859 3.226 0.152 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.836 1.847 0.709 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.503 2.985 -0.486 1.00 0.31 H new ATOM 390 N GLY A 15 -13.124 5.955 1.786 1.00 0.33 N ATOM 391 CA GLY A 15 -13.265 7.339 2.215 1.00 0.39 C ATOM 392 C GLY A 15 -13.186 8.344 1.080 1.00 0.59 C ATOM 393 O GLY A 15 -12.988 9.534 1.321 1.00 1.36 O ATOM 0 H GLY A 15 -13.956 5.383 1.931 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.221 7.456 2.725 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.486 7.565 2.943 1.00 0.39 H new ATOM 397 N ALA A 16 -13.323 7.857 -0.149 1.00 0.46 N ATOM 398 CA ALA A 16 -13.299 8.699 -1.350 1.00 0.51 C ATOM 399 C ALA A 16 -11.929 9.356 -1.587 1.00 0.49 C ATOM 400 O ALA A 16 -11.778 10.159 -2.508 1.00 0.71 O ATOM 401 CB ALA A 16 -14.398 9.756 -1.294 1.00 0.71 C ATOM 0 H ALA A 16 -13.454 6.865 -0.346 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.485 8.039 -2.197 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -14.360 10.368 -2.195 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -15.370 9.267 -1.228 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -14.250 10.389 -0.419 1.00 0.71 H new ATOM 407 N ASP A 17 -10.933 9.016 -0.771 1.00 0.45 N ATOM 408 CA ASP A 17 -9.583 9.544 -0.974 1.00 0.47 C ATOM 409 C ASP A 17 -8.796 8.614 -1.876 1.00 0.40 C ATOM 410 O ASP A 17 -8.164 9.044 -2.840 1.00 0.45 O ATOM 411 CB ASP A 17 -8.841 9.735 0.361 1.00 0.53 C ATOM 412 CG ASP A 17 -7.440 10.300 0.179 1.00 1.10 C ATOM 413 OD1 ASP A 17 -7.317 11.519 -0.067 1.00 1.04 O ATOM 414 OD2 ASP A 17 -6.458 9.533 0.293 1.00 1.80 O ATOM 0 H ASP A 17 -11.031 8.387 0.026 1.00 0.45 H new ATOM 0 HA ASP A 17 -9.674 10.522 -1.447 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -9.418 10.404 1.000 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -8.778 8.777 0.877 1.00 0.53 H new ATOM 419 N ILE A 18 -8.868 7.328 -1.579 1.00 0.35 N ATOM 420 CA ILE A 18 -8.136 6.337 -2.339 1.00 0.35 C ATOM 421 C ILE A 18 -9.073 5.320 -2.983 1.00 0.31 C ATOM 422 O ILE A 18 -9.805 4.611 -2.288 1.00 0.30 O ATOM 423 CB ILE A 18 -7.105 5.598 -1.448 1.00 0.41 C ATOM 424 CG1 ILE A 18 -5.988 6.552 -1.015 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.519 4.392 -2.172 1.00 0.41 C ATOM 426 CD1 ILE A 18 -5.175 7.103 -2.169 1.00 0.61 C ATOM 0 H ILE A 18 -9.427 6.948 -0.815 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.606 6.871 -3.128 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.625 5.241 -0.559 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -6.426 7.383 -0.462 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -5.321 6.029 -0.330 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.799 3.893 -1.524 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.319 3.697 -2.428 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -6.019 4.722 -3.083 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -4.404 7.770 -1.785 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.707 6.280 -2.710 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.829 7.655 -2.844 1.00 0.61 H new ATOM 438 N GLU A 19 -9.080 5.302 -4.312 1.00 0.34 N ATOM 439 CA GLU A 19 -9.646 4.197 -5.071 1.00 0.35 C ATOM 440 C GLU A 19 -8.668 3.795 -6.154 1.00 0.36 C ATOM 441 O GLU A 19 -8.384 4.575 -7.064 1.00 0.44 O ATOM 442 CB GLU A 19 -10.991 4.533 -5.718 1.00 0.47 C ATOM 443 CG GLU A 19 -11.593 3.333 -6.444 1.00 1.35 C ATOM 444 CD GLU A 19 -12.878 3.648 -7.179 1.00 1.71 C ATOM 445 OE1 GLU A 19 -12.809 4.127 -8.328 1.00 2.07 O ATOM 446 OE2 GLU A 19 -13.966 3.441 -6.599 1.00 2.27 O ATOM 0 H GLU A 19 -8.695 6.050 -4.889 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.824 3.384 -4.368 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.685 4.879 -4.952 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -10.859 5.354 -6.423 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -10.863 2.947 -7.156 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -11.784 2.540 -5.721 1.00 1.35 H new ATOM 453 N VAL A 20 -8.142 2.592 -6.045 1.00 0.36 N ATOM 454 CA VAL A 20 -7.172 2.106 -7.000 1.00 0.43 C ATOM 455 C VAL A 20 -6.923 0.620 -6.790 1.00 0.39 C ATOM 456 O VAL A 20 -7.009 0.118 -5.666 1.00 0.36 O ATOM 457 CB VAL A 20 -5.837 2.891 -6.892 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.204 2.722 -5.517 1.00 0.52 C ATOM 459 CG2 VAL A 20 -4.865 2.481 -7.988 1.00 0.67 C ATOM 0 H VAL A 20 -8.372 1.933 -5.302 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.578 2.261 -8.000 1.00 0.43 H new ATOM 0 HB VAL A 20 -6.069 3.948 -7.026 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.271 3.284 -5.474 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.887 3.094 -4.754 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.000 1.666 -5.338 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -3.940 3.048 -7.885 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -4.649 1.416 -7.903 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.309 2.684 -8.963 1.00 0.67 H new ATOM 469 N LYS A 21 -6.701 -0.087 -7.883 1.00 0.44 N ATOM 470 CA LYS A 21 -6.229 -1.453 -7.816 1.00 0.44 C ATOM 471 C LYS A 21 -5.049 -1.654 -8.753 1.00 0.46 C ATOM 472 O LYS A 21 -5.204 -1.767 -9.966 1.00 0.57 O ATOM 473 CB LYS A 21 -7.360 -2.463 -8.091 1.00 0.55 C ATOM 474 CG LYS A 21 -8.411 -2.028 -9.109 1.00 1.51 C ATOM 475 CD LYS A 21 -7.939 -2.199 -10.542 1.00 2.23 C ATOM 476 CE LYS A 21 -9.087 -2.096 -11.527 1.00 3.01 C ATOM 477 NZ LYS A 21 -8.611 -2.082 -12.931 1.00 3.67 N ATOM 0 H LYS A 21 -6.841 0.266 -8.830 1.00 0.44 H new ATOM 0 HA LYS A 21 -5.886 -1.642 -6.799 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -6.912 -3.395 -8.436 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -7.863 -2.681 -7.149 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -9.321 -2.609 -8.958 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -8.668 -0.983 -8.937 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -7.193 -1.439 -10.772 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -7.452 -3.168 -10.651 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -9.766 -2.936 -11.382 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -9.656 -1.188 -11.328 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -9.426 -2.011 -13.573 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -7.983 -1.266 -13.077 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -8.090 -2.960 -13.130 1.00 3.67 H new ATOM 491 N VAL A 22 -3.857 -1.645 -8.195 1.00 0.40 N ATOM 492 CA VAL A 22 -2.688 -2.000 -8.968 1.00 0.42 C ATOM 493 C VAL A 22 -2.392 -3.466 -8.734 1.00 0.38 C ATOM 494 O VAL A 22 -1.910 -3.853 -7.676 1.00 0.39 O ATOM 495 CB VAL A 22 -1.463 -1.142 -8.591 1.00 0.54 C ATOM 496 CG1 VAL A 22 -0.271 -1.493 -9.467 1.00 1.32 C ATOM 497 CG2 VAL A 22 -1.796 0.334 -8.715 1.00 0.82 C ATOM 0 H VAL A 22 -3.674 -1.399 -7.222 1.00 0.40 H new ATOM 0 HA VAL A 22 -2.893 -1.812 -10.022 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.199 -1.355 -7.555 1.00 0.54 H new ATOM 0 HG11 VAL A 22 0.582 -0.876 -9.185 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -0.019 -2.545 -9.333 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -0.521 -1.310 -10.512 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -0.923 0.928 -8.446 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.084 0.557 -9.742 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -2.621 0.578 -8.046 1.00 0.82 H new ATOM 507 N ILE A 23 -2.686 -4.281 -9.723 1.00 0.39 N ATOM 508 CA ILE A 23 -2.623 -5.715 -9.549 1.00 0.38 C ATOM 509 C ILE A 23 -1.256 -6.241 -9.939 1.00 0.41 C ATOM 510 O ILE A 23 -0.813 -6.094 -11.080 1.00 0.50 O ATOM 511 CB ILE A 23 -3.716 -6.421 -10.367 1.00 0.45 C ATOM 512 CG1 ILE A 23 -5.092 -5.840 -10.013 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.690 -7.925 -10.109 1.00 0.48 C ATOM 514 CD1 ILE A 23 -6.195 -6.261 -10.960 1.00 1.39 C ATOM 0 H ILE A 23 -2.970 -3.976 -10.654 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.794 -5.930 -8.494 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.525 -6.253 -11.427 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -5.357 -6.148 -9.002 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -5.026 -4.752 -10.008 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -4.471 -8.408 -10.696 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.718 -8.327 -10.396 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.863 -8.115 -9.050 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -7.136 -5.811 -10.645 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -5.954 -5.929 -11.970 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -6.290 -7.347 -10.948 1.00 1.39 H new ATOM 526 N ALA A 24 -0.598 -6.855 -8.979 1.00 0.38 N ATOM 527 CA ALA A 24 0.735 -7.378 -9.176 1.00 0.45 C ATOM 528 C ALA A 24 0.785 -8.843 -8.783 1.00 0.41 C ATOM 529 O ALA A 24 0.080 -9.281 -7.871 1.00 0.39 O ATOM 530 CB ALA A 24 1.744 -6.575 -8.366 1.00 0.55 C ATOM 0 H ALA A 24 -0.972 -7.005 -8.042 1.00 0.38 H new ATOM 0 HA ALA A 24 0.993 -7.291 -10.231 1.00 0.45 H new ATOM 0 HB1 ALA A 24 2.743 -6.981 -8.525 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.720 -5.533 -8.685 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.492 -6.636 -7.307 1.00 0.55 H new ATOM 536 N VAL A 25 1.615 -9.600 -9.473 1.00 0.56 N ATOM 537 CA VAL A 25 1.750 -11.014 -9.189 1.00 0.60 C ATOM 538 C VAL A 25 2.855 -11.226 -8.166 1.00 0.56 C ATOM 539 O VAL A 25 4.017 -10.907 -8.413 1.00 0.78 O ATOM 540 CB VAL A 25 2.064 -11.825 -10.462 1.00 0.91 C ATOM 541 CG1 VAL A 25 2.079 -13.316 -10.154 1.00 1.48 C ATOM 542 CG2 VAL A 25 1.055 -11.513 -11.561 1.00 1.67 C ATOM 0 H VAL A 25 2.205 -9.260 -10.233 1.00 0.56 H new ATOM 0 HA VAL A 25 0.798 -11.367 -8.792 1.00 0.60 H new ATOM 0 HB VAL A 25 3.054 -11.538 -10.817 1.00 0.91 H new ATOM 0 HG11 VAL A 25 2.302 -13.873 -11.064 1.00 1.48 H new ATOM 0 HG12 VAL A 25 2.842 -13.525 -9.404 1.00 1.48 H new ATOM 0 HG13 VAL A 25 1.104 -13.619 -9.773 1.00 1.48 H new ATOM 0 HG21 VAL A 25 1.294 -12.095 -12.451 1.00 1.67 H new ATOM 0 HG22 VAL A 25 0.053 -11.769 -11.218 1.00 1.67 H new ATOM 0 HG23 VAL A 25 1.096 -10.451 -11.801 1.00 1.67 H new ATOM 552 N GLU A 26 2.483 -11.769 -7.018 1.00 0.43 N ATOM 553 CA GLU A 26 3.410 -11.976 -5.915 1.00 0.48 C ATOM 554 C GLU A 26 4.160 -13.289 -6.093 1.00 0.53 C ATOM 555 O GLU A 26 4.480 -13.975 -5.122 1.00 0.68 O ATOM 556 CB GLU A 26 2.649 -12.001 -4.588 1.00 0.51 C ATOM 557 CG GLU A 26 3.439 -11.399 -3.438 1.00 0.74 C ATOM 558 CD GLU A 26 2.890 -11.749 -2.071 1.00 1.01 C ATOM 559 OE1 GLU A 26 1.770 -11.307 -1.749 1.00 1.85 O ATOM 560 OE2 GLU A 26 3.561 -12.497 -1.324 1.00 1.50 O ATOM 0 H GLU A 26 1.531 -12.079 -6.824 1.00 0.43 H new ATOM 0 HA GLU A 26 4.126 -11.154 -5.907 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.712 -11.456 -4.703 1.00 0.51 H new ATOM 0 HB3 GLU A 26 2.390 -13.031 -4.343 1.00 0.51 H new ATOM 0 HG2 GLU A 26 4.473 -11.739 -3.502 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.453 -10.315 -3.547 1.00 0.74 H new ATOM 567 N GLY A 27 4.436 -13.637 -7.336 1.00 0.54 N ATOM 568 CA GLY A 27 5.088 -14.895 -7.622 1.00 0.60 C ATOM 569 C GLY A 27 4.118 -16.058 -7.584 1.00 0.69 C ATOM 570 O GLY A 27 3.948 -16.768 -8.576 1.00 0.80 O ATOM 0 H GLY A 27 4.220 -13.070 -8.156 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.556 -14.845 -8.605 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.885 -15.063 -6.897 1.00 0.60 H new ATOM 574 N ASP A 28 3.473 -16.248 -6.440 1.00 0.75 N ATOM 575 CA ASP A 28 2.525 -17.343 -6.267 1.00 0.93 C ATOM 576 C ASP A 28 1.210 -16.832 -5.681 1.00 0.85 C ATOM 577 O ASP A 28 0.322 -17.604 -5.327 1.00 1.07 O ATOM 578 CB ASP A 28 3.142 -18.419 -5.366 1.00 1.21 C ATOM 579 CG ASP A 28 2.297 -19.675 -5.266 1.00 1.64 C ATOM 580 OD1 ASP A 28 2.045 -20.318 -6.308 1.00 2.13 O ATOM 581 OD2 ASP A 28 1.870 -20.022 -4.145 1.00 2.21 O ATOM 0 H ASP A 28 3.589 -15.657 -5.616 1.00 0.75 H new ATOM 0 HA ASP A 28 2.306 -17.781 -7.241 1.00 0.93 H new ATOM 0 HB2 ASP A 28 4.128 -18.682 -5.749 1.00 1.21 H new ATOM 0 HB3 ASP A 28 3.288 -18.007 -4.367 1.00 1.21 H new ATOM 586 N GLN A 29 1.079 -15.521 -5.616 1.00 0.61 N ATOM 587 CA GLN A 29 -0.077 -14.902 -4.990 1.00 0.54 C ATOM 588 C GLN A 29 -0.529 -13.692 -5.801 1.00 0.41 C ATOM 589 O GLN A 29 0.269 -13.091 -6.515 1.00 0.38 O ATOM 590 CB GLN A 29 0.289 -14.503 -3.557 1.00 0.60 C ATOM 591 CG GLN A 29 -0.828 -13.842 -2.771 1.00 0.62 C ATOM 592 CD GLN A 29 -0.643 -13.987 -1.274 1.00 0.73 C ATOM 593 OE1 GLN A 29 -1.126 -14.943 -0.671 1.00 1.01 O ATOM 594 NE2 GLN A 29 0.050 -13.046 -0.665 1.00 0.74 N ATOM 0 H GLN A 29 1.761 -14.861 -5.990 1.00 0.61 H new ATOM 0 HA GLN A 29 -0.907 -15.608 -4.960 1.00 0.54 H new ATOM 0 HB2 GLN A 29 0.614 -15.394 -3.019 1.00 0.60 H new ATOM 0 HB3 GLN A 29 1.141 -13.823 -3.591 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -0.873 -12.784 -3.028 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.782 -14.281 -3.061 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.435 -12.268 -1.201 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.202 -13.095 0.342 1.00 0.74 H new ATOM 603 N VAL A 30 -1.805 -13.348 -5.711 1.00 0.37 N ATOM 604 CA VAL A 30 -2.318 -12.177 -6.406 1.00 0.31 C ATOM 605 C VAL A 30 -2.703 -11.093 -5.406 1.00 0.24 C ATOM 606 O VAL A 30 -3.485 -11.312 -4.471 1.00 0.28 O ATOM 607 CB VAL A 30 -3.518 -12.511 -7.328 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.066 -13.325 -8.535 1.00 1.08 C ATOM 609 CG2 VAL A 30 -4.600 -13.257 -6.564 1.00 0.98 C ATOM 0 H VAL A 30 -2.500 -13.859 -5.167 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.516 -11.810 -7.047 1.00 0.31 H new ATOM 0 HB VAL A 30 -3.936 -11.569 -7.684 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -3.926 -13.547 -9.167 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -2.334 -12.754 -9.106 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -2.614 -14.257 -8.197 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -5.431 -13.479 -7.234 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -4.192 -14.188 -6.171 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -4.955 -12.639 -5.739 1.00 0.98 H new ATOM 619 N LYS A 31 -2.087 -9.944 -5.554 1.00 0.20 N ATOM 620 CA LYS A 31 -2.298 -8.867 -4.621 1.00 0.21 C ATOM 621 C LYS A 31 -2.445 -7.525 -5.336 1.00 0.22 C ATOM 622 O LYS A 31 -1.887 -7.319 -6.417 1.00 0.25 O ATOM 623 CB LYS A 31 -1.154 -8.859 -3.617 1.00 0.31 C ATOM 624 CG LYS A 31 0.172 -8.417 -4.199 1.00 0.38 C ATOM 625 CD LYS A 31 1.311 -8.728 -3.255 1.00 0.55 C ATOM 626 CE LYS A 31 1.011 -8.255 -1.846 1.00 0.64 C ATOM 627 NZ LYS A 31 2.049 -8.718 -0.900 1.00 0.91 N ATOM 0 H LYS A 31 -1.437 -9.733 -6.311 1.00 0.20 H new ATOM 0 HA LYS A 31 -3.235 -9.026 -4.088 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.414 -8.199 -2.790 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -1.041 -9.861 -3.202 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.339 -8.917 -5.153 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.145 -7.346 -4.401 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.496 -9.802 -3.248 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.223 -8.250 -3.614 1.00 0.55 H new ATOM 0 HE2 LYS A 31 0.957 -7.167 -1.828 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.036 -8.628 -1.533 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 1.839 -8.353 0.051 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 2.059 -9.758 -0.878 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 2.979 -8.369 -1.207 1.00 0.91 H new ATOM 641 N LEU A 32 -3.212 -6.632 -4.736 1.00 0.27 N ATOM 642 CA LEU A 32 -3.392 -5.291 -5.266 1.00 0.30 C ATOM 643 C LEU A 32 -2.434 -4.343 -4.573 1.00 0.29 C ATOM 644 O LEU A 32 -1.868 -4.682 -3.548 1.00 0.33 O ATOM 645 CB LEU A 32 -4.833 -4.820 -5.057 1.00 0.43 C ATOM 646 CG LEU A 32 -5.277 -4.663 -3.598 1.00 0.53 C ATOM 647 CD1 LEU A 32 -5.081 -3.233 -3.109 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.727 -5.085 -3.445 1.00 0.75 C ATOM 0 H LEU A 32 -3.725 -6.814 -3.873 1.00 0.27 H new ATOM 0 HA LEU A 32 -3.185 -5.303 -6.336 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.959 -3.862 -5.561 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.502 -5.528 -5.547 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.653 -5.311 -2.982 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.405 -3.156 -2.071 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -4.027 -2.965 -3.181 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.670 -2.554 -3.725 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -7.032 -4.969 -2.405 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.356 -4.461 -4.079 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.835 -6.128 -3.741 1.00 0.75 H new ATOM 660 N GLY A 33 -2.237 -3.173 -5.130 1.00 0.29 N ATOM 661 CA GLY A 33 -1.387 -2.204 -4.494 1.00 0.29 C ATOM 662 C GLY A 33 -1.927 -0.808 -4.638 1.00 0.30 C ATOM 663 O GLY A 33 -2.561 -0.488 -5.644 1.00 0.41 O ATOM 0 H GLY A 33 -2.650 -2.873 -6.013 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -1.286 -2.447 -3.436 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.389 -2.254 -4.929 1.00 0.29 H new ATOM 667 N ILE A 34 -1.713 0.018 -3.629 1.00 0.26 N ATOM 668 CA ILE A 34 -2.076 1.415 -3.731 1.00 0.30 C ATOM 669 C ILE A 34 -0.815 2.263 -3.858 1.00 0.29 C ATOM 670 O ILE A 34 0.019 2.318 -2.946 1.00 0.27 O ATOM 671 CB ILE A 34 -2.960 1.912 -2.551 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.178 2.012 -1.236 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.159 0.991 -2.382 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.755 3.036 -0.284 1.00 1.16 C ATOM 0 H ILE A 34 -1.294 -0.253 -2.739 1.00 0.26 H new ATOM 0 HA ILE A 34 -2.688 1.523 -4.626 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.299 2.918 -2.797 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -2.168 1.036 -0.750 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.142 2.270 -1.454 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.775 1.343 -1.554 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.749 0.990 -3.299 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.814 -0.021 -2.172 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -2.159 3.061 0.628 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.740 4.019 -0.754 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.782 2.767 -0.039 1.00 1.16 H new ATOM 686 N ASP A 35 -0.634 2.868 -5.017 1.00 0.36 N ATOM 687 CA ASP A 35 0.456 3.802 -5.191 1.00 0.37 C ATOM 688 C ASP A 35 -0.103 5.199 -5.342 1.00 0.38 C ATOM 689 O ASP A 35 -1.123 5.416 -5.994 1.00 0.51 O ATOM 690 CB ASP A 35 1.371 3.438 -6.373 1.00 0.53 C ATOM 691 CG ASP A 35 0.747 3.668 -7.737 1.00 1.15 C ATOM 692 OD1 ASP A 35 0.905 4.776 -8.290 1.00 1.94 O ATOM 693 OD2 ASP A 35 0.156 2.719 -8.288 1.00 1.40 O ATOM 0 H ASP A 35 -1.220 2.731 -5.840 1.00 0.36 H new ATOM 0 HA ASP A 35 1.085 3.753 -4.302 1.00 0.37 H new ATOM 0 HB2 ASP A 35 2.288 4.023 -6.302 1.00 0.53 H new ATOM 0 HB3 ASP A 35 1.655 2.389 -6.288 1.00 0.53 H new ATOM 698 N ALA A 36 0.547 6.132 -4.687 1.00 0.34 N ATOM 699 CA ALA A 36 0.083 7.498 -4.638 1.00 0.42 C ATOM 700 C ALA A 36 1.256 8.441 -4.807 1.00 0.46 C ATOM 701 O ALA A 36 2.394 8.063 -4.524 1.00 0.49 O ATOM 702 CB ALA A 36 -0.632 7.759 -3.319 1.00 0.48 C ATOM 0 H ALA A 36 1.412 5.965 -4.173 1.00 0.34 H new ATOM 0 HA ALA A 36 -0.623 7.670 -5.450 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -0.978 8.792 -3.291 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.486 7.087 -3.229 1.00 0.48 H new ATOM 0 HB3 ALA A 36 0.056 7.585 -2.492 1.00 0.48 H new ATOM 708 N PRO A 37 1.004 9.681 -5.267 1.00 0.54 N ATOM 709 CA PRO A 37 2.037 10.723 -5.369 1.00 0.63 C ATOM 710 C PRO A 37 2.517 11.178 -3.986 1.00 0.61 C ATOM 711 O PRO A 37 2.965 12.310 -3.807 1.00 0.65 O ATOM 712 CB PRO A 37 1.318 11.867 -6.089 1.00 0.71 C ATOM 713 CG PRO A 37 -0.123 11.653 -5.791 1.00 0.77 C ATOM 714 CD PRO A 37 -0.308 10.165 -5.730 1.00 0.62 C ATOM 0 HA PRO A 37 2.929 10.375 -5.890 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.657 12.838 -5.728 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.509 11.842 -7.162 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -0.401 12.121 -4.847 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.752 12.095 -6.564 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -1.106 9.886 -5.041 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -0.569 9.751 -6.704 1.00 0.62 H new ATOM 722 N LYS A 38 2.407 10.265 -3.021 1.00 0.59 N ATOM 723 CA LYS A 38 2.834 10.482 -1.650 1.00 0.63 C ATOM 724 C LYS A 38 2.035 11.599 -0.985 1.00 0.68 C ATOM 725 O LYS A 38 2.547 12.328 -0.139 1.00 1.12 O ATOM 726 CB LYS A 38 4.332 10.762 -1.610 1.00 0.73 C ATOM 727 CG LYS A 38 5.099 9.829 -0.693 1.00 1.19 C ATOM 728 CD LYS A 38 4.582 9.888 0.727 1.00 0.90 C ATOM 729 CE LYS A 38 5.727 10.008 1.720 1.00 0.92 C ATOM 730 NZ LYS A 38 5.316 10.696 2.973 1.00 1.86 N ATOM 0 H LYS A 38 2.011 9.339 -3.179 1.00 0.59 H new ATOM 0 HA LYS A 38 2.639 9.574 -1.079 1.00 0.63 H new ATOM 0 HB2 LYS A 38 4.736 10.679 -2.619 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.493 11.790 -1.286 1.00 0.73 H new ATOM 0 HG2 LYS A 38 5.022 8.808 -1.066 1.00 1.19 H new ATOM 0 HG3 LYS A 38 6.156 10.094 -0.706 1.00 1.19 H new ATOM 0 HD2 LYS A 38 3.909 10.739 0.838 1.00 0.90 H new ATOM 0 HD3 LYS A 38 4.001 8.992 0.944 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.103 9.013 1.960 1.00 0.92 H new ATOM 0 HE3 LYS A 38 6.549 10.556 1.259 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 6.129 10.755 3.619 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 4.982 11.655 2.749 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 4.550 10.160 3.428 1.00 1.86 H new ATOM 744 N HIS A 39 0.765 11.712 -1.365 1.00 0.67 N ATOM 745 CA HIS A 39 -0.159 12.619 -0.690 1.00 0.67 C ATOM 746 C HIS A 39 -0.371 12.156 0.759 1.00 0.62 C ATOM 747 O HIS A 39 0.072 11.069 1.139 1.00 0.70 O ATOM 748 CB HIS A 39 -1.511 12.665 -1.434 1.00 0.69 C ATOM 749 CG HIS A 39 -2.411 11.503 -1.126 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.929 10.239 -0.887 1.00 0.57 N ATOM 751 CD2 HIS A 39 -3.753 11.433 -0.937 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.919 9.446 -0.558 1.00 0.55 C ATOM 753 NE2 HIS A 39 -4.042 10.139 -0.582 1.00 0.54 N ATOM 0 H HIS A 39 0.352 11.187 -2.136 1.00 0.67 H new ATOM 0 HA HIS A 39 0.269 13.622 -0.689 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -2.026 13.590 -1.176 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -1.324 12.693 -2.507 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -4.460 12.242 -1.045 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -2.831 8.399 -0.309 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.971 9.774 -0.372 1.00 0.54 H new ATOM 762 N ILE A 40 -1.084 12.943 1.537 1.00 0.63 N ATOM 763 CA ILE A 40 -1.397 12.585 2.909 1.00 0.64 C ATOM 764 C ILE A 40 -2.527 11.574 2.922 1.00 0.44 C ATOM 765 O ILE A 40 -3.352 11.547 2.015 1.00 0.44 O ATOM 766 CB ILE A 40 -1.818 13.799 3.765 1.00 0.85 C ATOM 767 CG1 ILE A 40 -3.097 14.446 3.204 1.00 0.90 C ATOM 768 CG2 ILE A 40 -0.680 14.805 3.853 1.00 1.06 C ATOM 769 CD1 ILE A 40 -2.873 15.470 2.102 1.00 1.02 C ATOM 0 H ILE A 40 -1.462 13.843 1.241 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.487 12.170 3.342 1.00 0.64 H new ATOM 0 HB ILE A 40 -2.040 13.453 4.774 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.746 13.658 2.820 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -3.631 14.928 4.023 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -0.992 15.655 4.460 1.00 1.06 H new ATOM 0 HG22 ILE A 40 0.189 14.332 4.311 1.00 1.06 H new ATOM 0 HG23 ILE A 40 -0.421 15.149 2.852 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -3.833 15.867 1.774 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -2.254 16.283 2.481 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -2.371 14.994 1.260 1.00 1.02 H new ATOM 781 N ASP A 41 -2.566 10.747 3.937 1.00 0.43 N ATOM 782 CA ASP A 41 -3.571 9.707 4.017 1.00 0.34 C ATOM 783 C ASP A 41 -4.699 10.113 4.952 1.00 0.31 C ATOM 784 O ASP A 41 -4.543 10.151 6.174 1.00 0.38 O ATOM 785 CB ASP A 41 -2.918 8.388 4.439 1.00 0.54 C ATOM 786 CG ASP A 41 -2.083 8.503 5.697 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.084 9.244 5.676 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.438 7.873 6.713 1.00 1.05 O ATOM 0 H ASP A 41 -1.915 10.771 4.722 1.00 0.43 H new ATOM 0 HA ASP A 41 -4.017 9.561 3.033 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -3.696 7.640 4.596 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -2.288 8.027 3.626 1.00 0.54 H new ATOM 793 N ILE A 42 -5.838 10.431 4.356 1.00 0.28 N ATOM 794 CA ILE A 42 -7.006 10.867 5.103 1.00 0.30 C ATOM 795 C ILE A 42 -7.691 9.658 5.710 1.00 0.29 C ATOM 796 O ILE A 42 -7.651 8.578 5.131 1.00 0.31 O ATOM 797 CB ILE A 42 -8.007 11.604 4.183 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.282 12.652 3.336 1.00 0.41 C ATOM 799 CG2 ILE A 42 -9.119 12.253 4.996 1.00 0.47 C ATOM 800 CD1 ILE A 42 -6.638 13.760 4.142 1.00 1.28 C ATOM 0 H ILE A 42 -5.978 10.394 3.346 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.680 11.552 5.885 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.459 10.869 3.517 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.514 12.156 2.742 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.992 13.092 2.636 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.809 12.765 4.325 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.657 11.486 5.554 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.688 12.973 5.692 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -6.145 14.461 3.468 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -7.402 14.284 4.715 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.902 13.334 4.823 1.00 1.28 H new ATOM 812 N HIS A 43 -8.285 9.807 6.885 1.00 0.31 N ATOM 813 CA HIS A 43 -8.975 8.690 7.510 1.00 0.33 C ATOM 814 C HIS A 43 -10.307 9.101 8.097 1.00 0.45 C ATOM 815 O HIS A 43 -10.614 10.284 8.253 1.00 0.52 O ATOM 816 CB HIS A 43 -8.155 8.050 8.636 1.00 0.30 C ATOM 817 CG HIS A 43 -6.776 7.631 8.257 1.00 0.27 C ATOM 818 ND1 HIS A 43 -5.690 7.810 9.076 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.312 7.021 7.144 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.617 7.332 8.489 1.00 0.38 C ATOM 821 NE2 HIS A 43 -4.959 6.843 7.310 1.00 0.28 N ATOM 0 H HIS A 43 -8.303 10.677 7.418 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.124 7.968 6.707 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.088 8.757 9.463 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -8.694 7.178 9.006 1.00 0.30 H new ATOM 0 HD1 HIS A 43 -5.713 8.247 9.998 1.00 0.37 H new ATOM 0 HD2 HIS A 43 -6.896 6.728 6.284 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.619 7.338 8.902 1.00 0.38 H new ATOM 830 N ARG A 44 -11.092 8.086 8.393 1.00 0.52 N ATOM 831 CA ARG A 44 -12.278 8.214 9.208 1.00 0.70 C ATOM 832 C ARG A 44 -11.932 7.590 10.562 1.00 0.87 C ATOM 833 O ARG A 44 -10.749 7.446 10.877 1.00 1.74 O ATOM 834 CB ARG A 44 -13.439 7.488 8.515 1.00 0.99 C ATOM 835 CG ARG A 44 -14.817 7.765 9.095 1.00 1.38 C ATOM 836 CD ARG A 44 -15.887 7.009 8.323 1.00 1.75 C ATOM 837 NE ARG A 44 -15.558 5.589 8.199 1.00 2.71 N ATOM 838 CZ ARG A 44 -15.456 4.942 7.039 1.00 3.43 C ATOM 839 NH1 ARG A 44 -15.677 5.578 5.897 1.00 3.41 N ATOM 840 NH2 ARG A 44 -15.126 3.658 7.026 1.00 4.52 N ATOM 0 H ARG A 44 -10.920 7.135 8.068 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.588 9.249 9.348 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.443 7.767 7.461 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -13.253 6.415 8.559 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -14.842 7.470 10.144 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -15.024 8.835 9.060 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -16.847 7.118 8.828 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -15.998 7.446 7.330 1.00 1.75 H new ATOM 0 HE ARG A 44 -15.396 5.060 9.056 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -15.926 6.567 5.904 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -15.598 5.078 5.011 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -14.951 3.168 7.903 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -15.047 3.161 6.139 1.00 4.52 H new ATOM 854 N LYS A 45 -12.923 7.213 11.347 1.00 0.90 N ATOM 855 CA LYS A 45 -12.676 6.583 12.636 1.00 0.97 C ATOM 856 C LYS A 45 -11.906 5.268 12.468 1.00 1.10 C ATOM 857 O LYS A 45 -12.345 4.373 11.741 1.00 2.07 O ATOM 858 CB LYS A 45 -14.013 6.349 13.350 1.00 1.13 C ATOM 859 CG LYS A 45 -13.901 5.663 14.702 1.00 1.58 C ATOM 860 CD LYS A 45 -15.213 5.756 15.467 1.00 2.14 C ATOM 861 CE LYS A 45 -15.158 5.000 16.784 1.00 2.99 C ATOM 862 NZ LYS A 45 -15.261 3.531 16.590 1.00 3.41 N ATOM 0 H LYS A 45 -13.910 7.331 11.117 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.058 7.245 13.243 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.510 7.310 13.486 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -14.653 5.747 12.705 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -13.630 4.617 14.562 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -13.103 6.124 15.283 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -15.447 6.803 15.659 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -16.020 5.356 14.853 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -14.225 5.233 17.296 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -15.969 5.338 17.429 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -15.151 3.051 17.506 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -16.191 3.298 16.187 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -14.513 3.213 15.941 1.00 3.41 H new ATOM 876 N GLU A 46 -10.731 5.195 13.112 1.00 0.79 N ATOM 877 CA GLU A 46 -9.923 3.969 13.176 1.00 0.83 C ATOM 878 C GLU A 46 -9.289 3.611 11.825 1.00 0.92 C ATOM 879 O GLU A 46 -9.270 2.444 11.450 1.00 1.78 O ATOM 880 CB GLU A 46 -10.768 2.801 13.696 1.00 0.95 C ATOM 881 CG GLU A 46 -11.305 3.029 15.098 1.00 1.87 C ATOM 882 CD GLU A 46 -12.290 1.966 15.523 1.00 2.53 C ATOM 883 OE1 GLU A 46 -13.500 2.137 15.274 1.00 2.94 O ATOM 884 OE2 GLU A 46 -11.862 0.960 16.121 1.00 3.10 O ATOM 0 H GLU A 46 -10.314 5.986 13.603 1.00 0.79 H new ATOM 0 HA GLU A 46 -9.105 4.161 13.871 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -11.604 2.635 13.016 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -10.165 1.893 13.688 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -10.473 3.051 15.802 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -11.787 4.005 15.144 1.00 1.87 H new ATOM 891 N ILE A 47 -8.736 4.632 11.150 1.00 0.52 N ATOM 892 CA ILE A 47 -8.047 4.517 9.843 1.00 0.42 C ATOM 893 C ILE A 47 -8.781 3.639 8.823 1.00 0.37 C ATOM 894 O ILE A 47 -8.898 2.424 8.956 1.00 0.40 O ATOM 895 CB ILE A 47 -6.564 4.061 9.950 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.434 2.596 10.375 1.00 0.53 C ATOM 897 CG2 ILE A 47 -5.815 4.950 10.928 1.00 0.52 C ATOM 898 CD1 ILE A 47 -5.006 2.089 10.402 1.00 0.61 C ATOM 0 H ILE A 47 -8.753 5.589 11.503 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.060 5.542 9.472 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.126 4.153 8.956 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -6.871 2.475 11.366 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -7.016 1.977 9.693 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -4.778 4.623 10.996 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -5.848 5.982 10.580 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.282 4.884 11.911 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -4.997 1.044 10.712 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.570 2.176 9.407 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.423 2.682 11.106 1.00 0.61 H new ATOM 910 N TYR A 48 -9.250 4.273 7.768 1.00 0.32 N ATOM 911 CA TYR A 48 -9.998 3.568 6.746 1.00 0.30 C ATOM 912 C TYR A 48 -9.087 3.047 5.629 1.00 0.29 C ATOM 913 O TYR A 48 -9.519 2.303 4.756 1.00 0.30 O ATOM 914 CB TYR A 48 -11.138 4.458 6.230 1.00 0.29 C ATOM 915 CG TYR A 48 -10.768 5.668 5.391 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.721 5.655 4.485 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.534 6.819 5.484 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.443 6.757 3.699 1.00 0.23 C ATOM 919 CE2 TYR A 48 -11.260 7.928 4.714 1.00 0.33 C ATOM 920 CZ TYR A 48 -10.220 7.892 3.820 1.00 0.29 C ATOM 921 OH TYR A 48 -9.958 8.988 3.039 1.00 0.31 O ATOM 0 H TYR A 48 -9.128 5.271 7.596 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.449 2.679 7.187 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.809 3.834 5.640 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.705 4.809 7.092 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -9.111 4.769 4.391 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.364 6.847 6.175 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.624 6.731 2.995 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.860 8.820 4.814 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.598 9.700 3.249 1.00 0.31 H new ATOM 931 N LEU A 49 -7.819 3.441 5.683 1.00 0.29 N ATOM 932 CA LEU A 49 -6.863 3.152 4.619 1.00 0.29 C ATOM 933 C LEU A 49 -5.923 2.068 5.074 1.00 0.30 C ATOM 934 O LEU A 49 -5.997 0.938 4.603 1.00 0.36 O ATOM 935 CB LEU A 49 -6.064 4.413 4.263 1.00 0.36 C ATOM 936 CG LEU A 49 -6.286 4.961 2.855 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.633 6.328 2.708 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.733 3.998 1.817 1.00 0.67 C ATOM 0 H LEU A 49 -7.426 3.968 6.463 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.406 2.820 3.734 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -6.314 5.194 4.981 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -5.003 4.195 4.385 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.358 5.069 2.692 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -5.800 6.705 1.699 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -6.068 7.019 3.430 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.562 6.241 2.890 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -5.899 4.404 0.819 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.664 3.862 1.980 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.239 3.037 1.907 1.00 0.67 H new ATOM 950 N THR A 50 -5.027 2.432 5.985 1.00 0.31 N ATOM 951 CA THR A 50 -4.110 1.484 6.591 1.00 0.36 C ATOM 952 C THR A 50 -2.988 1.085 5.630 1.00 0.41 C ATOM 953 O THR A 50 -1.860 0.896 6.042 1.00 0.75 O ATOM 954 CB THR A 50 -4.874 0.237 7.083 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.942 0.630 7.949 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.956 -0.740 7.801 1.00 0.93 C ATOM 0 H THR A 50 -4.919 3.389 6.320 1.00 0.31 H new ATOM 0 HA THR A 50 -3.646 1.974 7.447 1.00 0.36 H new ATOM 0 HB THR A 50 -5.280 -0.271 6.208 1.00 0.41 H new ATOM 0 HG1 THR A 50 -6.424 -0.166 8.256 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.532 -1.604 8.132 1.00 0.93 H new ATOM 0 HG22 THR A 50 -3.169 -1.067 7.121 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.508 -0.250 8.665 1.00 0.93 H new ATOM 964 N ILE A 51 -3.296 1.019 4.350 1.00 0.34 N ATOM 965 CA ILE A 51 -2.335 0.569 3.343 1.00 0.38 C ATOM 966 C ILE A 51 -1.123 1.497 3.295 1.00 0.35 C ATOM 967 O ILE A 51 -0.013 1.088 3.625 1.00 0.36 O ATOM 968 CB ILE A 51 -2.986 0.478 1.942 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.461 0.114 2.086 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.269 -0.558 1.093 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.227 0.095 0.783 1.00 0.83 C ATOM 0 H ILE A 51 -4.210 1.272 3.973 1.00 0.34 H new ATOM 0 HA ILE A 51 -2.004 -0.429 3.632 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.903 1.446 1.447 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.537 -0.868 2.553 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.935 0.826 2.762 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.738 -0.611 0.110 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.222 -0.275 0.981 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.332 -1.532 1.578 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.266 -0.173 0.976 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.186 1.082 0.322 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.782 -0.638 0.110 1.00 0.83 H new ATOM 983 N GLN A 52 -1.321 2.759 2.920 1.00 0.36 N ATOM 984 CA GLN A 52 -0.197 3.687 2.910 1.00 0.39 C ATOM 985 C GLN A 52 -0.046 4.375 4.252 1.00 0.38 C ATOM 986 O GLN A 52 0.832 5.204 4.425 1.00 0.53 O ATOM 987 CB GLN A 52 -0.296 4.754 1.822 1.00 0.47 C ATOM 988 CG GLN A 52 -1.333 5.834 2.086 1.00 0.60 C ATOM 989 CD GLN A 52 -1.068 7.082 1.266 1.00 0.85 C ATOM 990 OE1 GLN A 52 -0.586 7.010 0.134 1.00 0.89 O ATOM 991 NE2 GLN A 52 -1.325 8.237 1.849 1.00 1.32 N ATOM 0 H GLN A 52 -2.217 3.151 2.629 1.00 0.36 H new ATOM 0 HA GLN A 52 0.678 3.074 2.696 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.679 5.226 1.705 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -0.530 4.268 0.875 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.326 5.450 1.852 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -1.331 6.088 3.146 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -1.724 8.257 2.787 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -1.124 9.110 1.361 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.917 4.059 5.186 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.778 4.570 6.537 1.00 0.32 C ATOM 1002 C GLU A 53 0.229 3.698 7.278 1.00 0.32 C ATOM 1003 O GLU A 53 1.093 4.191 8.001 1.00 0.39 O ATOM 1004 CB GLU A 53 -2.149 4.626 7.211 1.00 0.39 C ATOM 1005 CG GLU A 53 -2.213 4.088 8.635 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.736 5.081 9.682 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -2.553 5.905 10.136 1.00 1.89 O ATOM 1008 OE2 GLU A 53 -0.555 5.031 10.072 1.00 1.41 O ATOM 0 H GLU A 53 -1.725 3.454 5.039 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.396 5.591 6.542 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.486 5.663 7.219 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -2.856 4.066 6.599 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -3.240 3.800 8.860 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -1.607 3.184 8.701 1.00 0.66 H new ATOM 1015 N GLU A 54 0.134 2.394 7.039 1.00 0.33 N ATOM 1016 CA GLU A 54 1.122 1.448 7.520 1.00 0.39 C ATOM 1017 C GLU A 54 2.439 1.644 6.778 1.00 0.43 C ATOM 1018 O GLU A 54 3.506 1.701 7.389 1.00 0.54 O ATOM 1019 CB GLU A 54 0.605 0.017 7.346 1.00 0.47 C ATOM 1020 CG GLU A 54 -0.383 -0.407 8.428 1.00 0.56 C ATOM 1021 CD GLU A 54 0.094 -0.085 9.837 1.00 1.15 C ATOM 1022 OE1 GLU A 54 0.935 -0.838 10.371 1.00 1.46 O ATOM 1023 OE2 GLU A 54 -0.351 0.930 10.412 1.00 1.84 O ATOM 0 H GLU A 54 -0.627 1.970 6.509 1.00 0.33 H new ATOM 0 HA GLU A 54 1.298 1.623 8.581 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.125 -0.072 6.371 1.00 0.47 H new ATOM 0 HB3 GLU A 54 1.451 -0.670 7.348 1.00 0.47 H new ATOM 0 HG2 GLU A 54 -1.338 0.088 8.253 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -0.561 -1.479 8.348 1.00 0.56 H new ATOM 1030 N ASN A 55 2.352 1.765 5.457 1.00 0.41 N ATOM 1031 CA ASN A 55 3.516 2.056 4.627 1.00 0.50 C ATOM 1032 C ASN A 55 3.967 3.493 4.824 1.00 0.57 C ATOM 1033 O ASN A 55 4.681 3.785 5.780 1.00 1.17 O ATOM 1034 CB ASN A 55 3.200 1.815 3.152 1.00 0.62 C ATOM 1035 CG ASN A 55 4.371 2.108 2.230 1.00 1.36 C ATOM 1036 OD1 ASN A 55 4.183 2.555 1.101 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.577 1.850 2.702 1.00 1.85 N ATOM 0 H ASN A 55 1.481 1.665 4.935 1.00 0.41 H new ATOM 0 HA ASN A 55 4.321 1.386 4.931 1.00 0.50 H new ATOM 0 HB2 ASN A 55 2.892 0.778 3.018 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.354 2.438 2.862 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.399 2.021 2.123 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.687 1.479 3.646 1.00 1.85 H new ATOM 1044 N ASN A 56 3.563 4.373 3.894 1.00 0.67 N ATOM 1045 CA ASN A 56 3.820 5.815 3.983 1.00 0.75 C ATOM 1046 C ASN A 56 5.293 6.168 3.786 1.00 0.99 C ATOM 1047 O ASN A 56 5.626 7.146 3.118 1.00 1.50 O ATOM 1048 CB ASN A 56 3.343 6.334 5.334 1.00 0.71 C ATOM 1049 CG ASN A 56 3.469 7.838 5.475 1.00 0.84 C ATOM 1050 OD1 ASN A 56 4.533 8.361 5.809 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.375 8.545 5.250 1.00 0.91 N ATOM 0 H ASN A 56 3.047 4.101 3.057 1.00 0.67 H new ATOM 0 HA ASN A 56 3.267 6.292 3.174 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.301 6.048 5.478 1.00 0.71 H new ATOM 0 HB3 ASN A 56 3.918 5.852 6.125 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.394 9.560 5.352 1.00 0.91 H new ATOM 0 HD22 ASN A 56 1.512 8.076 4.975 1.00 0.91 H new