USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 336 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 Single : A 1 MET CE :methyl -109:sc= -9.91! (180deg=-14.6!) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0.386 (180deg=0.33) USER MOD Single : A 3 LYS NZ :NH3+ 171:sc= -2.26 (180deg=-2.35) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : B 12 LYS NZ :NH3+ -166:sc= -0.104 (180deg=-0.387) USER MOD Single : B 16 THR OG1 : rot 80:sc= -5.4 USER MOD Single : B 18 HIS : no HD1:sc= -3.14! C(o=-3.1!,f=-5.8!) USER MOD Single : B 21 LYS NZ :NH3+ -163:sc= -0.286 (180deg=-0.883) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.075 -4.503 8.255 1.00 0.00 N ATOM 2 CA MET A 1 14.110 -3.375 8.339 1.00 0.00 C ATOM 3 C MET A 1 13.362 -3.378 9.673 1.00 0.00 C ATOM 4 O MET A 1 13.904 -3.795 10.697 1.00 0.00 O ATOM 5 CB MET A 1 13.133 -3.468 7.169 1.00 0.00 C ATOM 6 CG MET A 1 13.176 -4.789 6.419 1.00 0.00 C ATOM 7 SD MET A 1 12.537 -6.168 7.390 1.00 0.00 S ATOM 8 CE MET A 1 11.134 -5.405 8.201 1.00 0.00 C ATOM 0 H1 MET A 1 15.626 -4.424 7.376 1.00 0.00 H new ATOM 0 H2 MET A 1 15.719 -4.471 9.071 1.00 0.00 H new ATOM 0 H3 MET A 1 14.556 -5.404 8.259 1.00 0.00 H new ATOM 0 HA MET A 1 14.659 -2.435 8.282 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.121 -3.309 7.543 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.345 -2.660 6.469 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.596 -4.699 5.500 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.204 -5.002 6.127 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.351 -5.280 9.262 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.941 -4.430 7.753 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.256 -6.040 8.082 1.00 0.00 H new ATOM 20 N TRP A 2 12.122 -2.893 9.658 1.00 0.00 N ATOM 21 CA TRP A 2 11.308 -2.819 10.870 1.00 0.00 C ATOM 22 C TRP A 2 10.019 -3.631 10.736 1.00 0.00 C ATOM 23 O TRP A 2 9.875 -4.691 11.347 1.00 0.00 O ATOM 24 CB TRP A 2 10.966 -1.355 11.179 1.00 0.00 C ATOM 25 CG TRP A 2 11.674 -0.398 10.286 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.786 0.352 10.545 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.292 -0.111 8.959 1.00 0.00 C ATOM 28 NE1 TRP A 2 13.113 1.090 9.429 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.201 0.816 8.440 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.254 -0.566 8.166 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.093 1.297 7.141 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.141 -0.098 6.888 1.00 0.00 C ATOM 33 CH2 TRP A 2 11.057 0.826 6.378 1.00 0.00 C ATOM 0 H TRP A 2 11.658 -2.545 8.819 1.00 0.00 H new ATOM 0 HA TRP A 2 11.890 -3.245 11.688 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.890 -1.209 11.081 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.224 -1.137 12.215 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.325 0.364 11.481 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.901 1.733 9.350 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.543 -1.281 8.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.798 2.014 6.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.332 -0.447 6.263 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.946 1.176 5.362 1.00 0.00 H new ATOM 44 N LYS A 3 9.073 -3.111 9.953 1.00 0.00 N ATOM 45 CA LYS A 3 7.783 -3.771 9.764 1.00 0.00 C ATOM 46 C LYS A 3 7.497 -4.100 8.303 1.00 0.00 C ATOM 47 O LYS A 3 6.744 -5.027 8.012 1.00 0.00 O ATOM 48 CB LYS A 3 6.661 -2.903 10.331 1.00 0.00 C ATOM 49 CG LYS A 3 6.560 -1.526 9.696 1.00 0.00 C ATOM 50 CD LYS A 3 7.686 -0.622 10.131 1.00 0.00 C ATOM 51 CE LYS A 3 7.567 0.753 9.505 1.00 0.00 C ATOM 52 NZ LYS A 3 6.154 1.219 9.436 1.00 0.00 N ATOM 0 H LYS A 3 9.177 -2.235 9.440 1.00 0.00 H new ATOM 0 HA LYS A 3 7.829 -4.717 10.303 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.712 -3.423 10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.814 -2.786 11.404 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.573 -1.625 8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.606 -1.072 9.964 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.682 -0.530 11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.641 -1.068 9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.155 1.466 10.083 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.990 0.731 8.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.131 2.217 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.632 0.644 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.710 1.121 10.371 1.00 0.00 H new ATOM 66 N VAL A 4 8.085 -3.328 7.399 1.00 0.00 N ATOM 67 CA VAL A 4 7.894 -3.510 5.960 1.00 0.00 C ATOM 68 C VAL A 4 7.846 -4.973 5.562 1.00 0.00 C ATOM 69 O VAL A 4 7.013 -5.362 4.746 1.00 0.00 O ATOM 70 CB VAL A 4 9.010 -2.818 5.176 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.332 -3.046 5.856 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.083 -3.318 3.749 1.00 0.00 C ATOM 0 H VAL A 4 8.708 -2.557 7.639 1.00 0.00 H new ATOM 0 HA VAL A 4 6.931 -3.060 5.718 1.00 0.00 H new ATOM 0 HB VAL A 4 8.785 -1.752 5.151 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.122 -2.550 5.292 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.297 -2.638 6.866 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.537 -4.115 5.904 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.888 -2.803 3.224 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.277 -4.391 3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.137 -3.121 3.245 1.00 0.00 H new ATOM 82 N GLY A 5 8.741 -5.774 6.138 1.00 0.00 N ATOM 83 CA GLY A 5 8.780 -7.190 5.830 1.00 0.00 C ATOM 84 C GLY A 5 7.408 -7.716 5.535 1.00 0.00 C ATOM 85 O GLY A 5 7.201 -8.434 4.558 1.00 0.00 O ATOM 0 H GLY A 5 9.440 -5.464 6.813 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.431 -7.361 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.210 -7.736 6.670 1.00 0.00 H new ATOM 89 N PHE A 6 6.461 -7.319 6.368 1.00 0.00 N ATOM 90 CA PHE A 6 5.095 -7.705 6.187 1.00 0.00 C ATOM 91 C PHE A 6 4.218 -6.480 6.019 1.00 0.00 C ATOM 92 O PHE A 6 3.032 -6.601 5.764 1.00 0.00 O ATOM 93 CB PHE A 6 4.608 -8.520 7.357 1.00 0.00 C ATOM 94 CG PHE A 6 5.693 -9.261 8.085 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.096 -10.517 7.660 1.00 0.00 C ATOM 96 CD2 PHE A 6 6.309 -8.704 9.194 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.093 -11.203 8.326 1.00 0.00 C ATOM 98 CE2 PHE A 6 7.308 -9.385 9.865 1.00 0.00 C ATOM 99 CZ PHE A 6 7.701 -10.636 9.430 1.00 0.00 C ATOM 0 H PHE A 6 6.628 -6.724 7.180 1.00 0.00 H new ATOM 0 HA PHE A 6 5.035 -8.316 5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.100 -7.859 8.060 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.868 -9.238 7.003 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.625 -10.965 6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.005 -7.726 9.538 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.397 -12.181 7.984 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.780 -8.940 10.728 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.482 -11.170 9.952 1.00 0.00 H new ATOM 109 N PHE A 7 4.804 -5.299 6.179 1.00 0.00 N ATOM 110 CA PHE A 7 4.048 -4.061 6.057 1.00 0.00 C ATOM 111 C PHE A 7 3.845 -3.653 4.610 1.00 0.00 C ATOM 112 O PHE A 7 2.746 -3.271 4.210 1.00 0.00 O ATOM 113 CB PHE A 7 4.751 -2.944 6.809 1.00 0.00 C ATOM 114 CG PHE A 7 4.037 -2.524 8.053 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.648 -3.461 8.993 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.762 -1.192 8.281 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.994 -3.071 10.144 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.110 -0.791 9.428 1.00 0.00 C ATOM 119 CZ PHE A 7 2.723 -1.732 10.363 1.00 0.00 C ATOM 0 H PHE A 7 5.794 -5.174 6.392 1.00 0.00 H new ATOM 0 HA PHE A 7 3.064 -4.239 6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.758 -3.269 7.069 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.855 -2.082 6.150 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.858 -4.507 8.825 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.061 -0.454 7.552 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.694 -3.810 10.873 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.902 0.256 9.595 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.210 -1.423 11.262 1.00 0.00 H new ATOM 129 N LYS A 8 4.910 -3.734 3.834 1.00 0.00 N ATOM 130 CA LYS A 8 4.866 -3.373 2.429 1.00 0.00 C ATOM 131 C LYS A 8 3.728 -4.107 1.731 1.00 0.00 C ATOM 132 O LYS A 8 3.275 -3.714 0.656 1.00 0.00 O ATOM 133 CB LYS A 8 6.179 -3.771 1.776 1.00 0.00 C ATOM 134 CG LYS A 8 6.335 -5.273 1.701 1.00 0.00 C ATOM 135 CD LYS A 8 7.756 -5.711 1.984 1.00 0.00 C ATOM 136 CE LYS A 8 7.964 -7.159 1.589 1.00 0.00 C ATOM 137 NZ LYS A 8 9.016 -7.307 0.546 1.00 0.00 N ATOM 0 H LYS A 8 5.824 -4.050 4.157 1.00 0.00 H new ATOM 0 HA LYS A 8 4.706 -2.298 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.228 -3.350 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.009 -3.347 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.661 -5.744 2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.040 -5.619 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.452 -5.077 1.436 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.976 -5.584 3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.242 -7.739 2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.026 -7.572 1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.127 -8.313 0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.739 -6.775 -0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.918 -6.937 0.908 1.00 0.00 H new ATOM 151 N ARG A 9 3.300 -5.202 2.350 1.00 0.00 N ATOM 152 CA ARG A 9 2.245 -6.037 1.805 1.00 0.00 C ATOM 153 C ARG A 9 0.976 -5.958 2.652 1.00 0.00 C ATOM 154 O ARG A 9 -0.130 -5.848 2.121 1.00 0.00 O ATOM 155 CB ARG A 9 2.734 -7.479 1.728 1.00 0.00 C ATOM 156 CG ARG A 9 3.454 -7.946 2.984 1.00 0.00 C ATOM 157 CD ARG A 9 4.878 -8.376 2.678 1.00 0.00 C ATOM 158 NE ARG A 9 4.922 -9.652 1.966 1.00 0.00 N ATOM 159 CZ ARG A 9 5.330 -9.785 0.707 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.728 -8.725 0.015 1.00 0.00 N ATOM 161 NH2 ARG A 9 5.341 -10.983 0.139 1.00 0.00 N ATOM 0 H ARG A 9 3.675 -5.531 3.239 1.00 0.00 H new ATOM 0 HA ARG A 9 1.999 -5.675 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.882 -8.133 1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.405 -7.581 0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.465 -7.142 3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.909 -8.778 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.368 -7.609 2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.440 -8.460 3.608 1.00 0.00 H new ATOM 0 HE ARG A 9 4.622 -10.490 2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.722 -7.802 0.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.040 -8.834 -0.950 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.037 -11.801 0.667 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.654 -11.087 -0.826 1.00 0.00 H new ATOM 175 N ASN A 10 1.144 -6.023 3.970 1.00 0.00 N ATOM 176 CA ASN A 10 0.015 -5.969 4.892 1.00 0.00 C ATOM 177 C ASN A 10 -0.454 -4.545 5.121 1.00 0.00 C ATOM 178 O ASN A 10 -1.407 -4.079 4.496 1.00 0.00 O ATOM 179 CB ASN A 10 0.372 -6.610 6.222 1.00 0.00 C ATOM 180 CG ASN A 10 -0.790 -7.371 6.829 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.834 -6.794 7.132 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.614 -8.674 7.010 1.00 0.00 N ATOM 0 H ASN A 10 2.053 -6.113 4.423 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.800 -6.528 4.432 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.213 -7.289 6.081 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.700 -5.838 6.918 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.361 -9.238 7.415 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.268 -9.111 6.744 1.00 0.00 H new ATOM 189 N ARG A 11 0.219 -3.866 6.032 1.00 0.00 N ATOM 190 CA ARG A 11 -0.112 -2.497 6.378 1.00 0.00 C ATOM 191 C ARG A 11 0.449 -1.515 5.356 1.00 0.00 C ATOM 192 O ARG A 11 1.664 -1.238 5.407 1.00 0.00 O ATOM 193 CB ARG A 11 0.437 -2.195 7.758 1.00 0.00 C ATOM 194 CG ARG A 11 -0.606 -2.266 8.862 1.00 0.00 C ATOM 195 CD ARG A 11 -0.916 -3.705 9.249 1.00 0.00 C ATOM 196 NE ARG A 11 0.285 -4.445 9.627 1.00 0.00 N ATOM 197 CZ ARG A 11 0.332 -5.309 10.637 1.00 0.00 C ATOM 198 NH1 ARG A 11 -0.755 -5.550 11.359 1.00 0.00 N ATOM 199 NH2 ARG A 11 1.465 -5.934 10.925 1.00 0.00 N ATOM 200 OXT ARG A 11 -0.335 -1.029 4.513 1.00 0.00 O ATOM 0 H ARG A 11 1.009 -4.248 6.552 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.196 -2.383 6.376 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.238 -2.899 7.982 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.880 -1.199 7.753 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.248 -1.723 9.737 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.520 -1.773 8.532 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.622 -3.712 10.080 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.402 -4.208 8.413 1.00 0.00 H new ATOM 0 HE ARG A 11 1.136 -4.290 9.086 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.629 -5.072 11.140 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.716 -6.213 12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.302 -5.753 10.372 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.499 -6.596 11.700 1.00 0.00 H new ATOM 215 N LYS B 12 9.275 0.652 0.086 1.00 0.00 N ATOM 216 CA LYS B 12 8.379 0.350 1.232 1.00 0.00 C ATOM 217 C LYS B 12 7.809 1.627 1.837 1.00 0.00 C ATOM 218 O LYS B 12 6.741 1.611 2.448 1.00 0.00 O ATOM 219 CB LYS B 12 9.178 -0.432 2.285 1.00 0.00 C ATOM 220 CG LYS B 12 9.813 0.436 3.362 1.00 0.00 C ATOM 221 CD LYS B 12 10.943 1.294 2.806 1.00 0.00 C ATOM 222 CE LYS B 12 12.053 0.441 2.210 1.00 0.00 C ATOM 223 NZ LYS B 12 12.480 -0.642 3.138 1.00 0.00 N ATOM 0 HA LYS B 12 7.537 -0.248 0.882 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.517 -1.156 2.761 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.962 -0.998 1.782 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.053 1.079 3.805 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.198 -0.199 4.160 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.549 1.965 2.043 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.351 1.919 3.600 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.710 0.002 1.273 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.908 1.073 1.972 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.380 -1.046 2.809 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.605 -0.251 4.094 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.754 -1.386 3.160 1.00 0.00 H new ATOM 239 N LEU B 13 8.526 2.733 1.667 1.00 0.00 N ATOM 240 CA LEU B 13 8.082 4.010 2.206 1.00 0.00 C ATOM 241 C LEU B 13 6.989 4.620 1.335 1.00 0.00 C ATOM 242 O LEU B 13 6.883 5.838 1.199 1.00 0.00 O ATOM 243 CB LEU B 13 9.261 4.969 2.352 1.00 0.00 C ATOM 244 CG LEU B 13 9.452 5.531 3.760 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.677 4.915 4.419 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.565 7.047 3.721 1.00 0.00 C ATOM 0 H LEU B 13 9.412 2.770 1.163 1.00 0.00 H new ATOM 0 HA LEU B 13 7.660 3.834 3.196 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.173 4.451 2.055 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.125 5.799 1.659 1.00 0.00 H new ATOM 0 HG LEU B 13 8.577 5.271 4.356 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.797 5.327 5.421 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.550 3.834 4.484 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.562 5.142 3.825 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.701 7.428 4.733 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.420 7.332 3.108 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.655 7.469 3.293 1.00 0.00 H new ATOM 258 N LEU B 14 6.167 3.747 0.768 1.00 0.00 N ATOM 259 CA LEU B 14 5.053 4.149 -0.073 1.00 0.00 C ATOM 260 C LEU B 14 3.812 3.373 0.352 1.00 0.00 C ATOM 261 O LEU B 14 2.687 3.865 0.264 1.00 0.00 O ATOM 262 CB LEU B 14 5.379 3.896 -1.550 1.00 0.00 C ATOM 263 CG LEU B 14 4.242 3.303 -2.388 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.201 4.363 -2.708 1.00 0.00 C ATOM 265 CD2 LEU B 14 4.789 2.692 -3.668 1.00 0.00 C ATOM 0 H LEU B 14 6.256 2.737 0.880 1.00 0.00 H new ATOM 0 HA LEU B 14 4.867 5.217 0.045 1.00 0.00 H new ATOM 0 HB2 LEU B 14 5.686 4.839 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.235 3.223 -1.604 1.00 0.00 H new ATOM 0 HG LEU B 14 3.762 2.517 -1.806 1.00 0.00 H new ATOM 0 HD11 LEU B 14 2.403 3.921 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU B 14 2.786 4.757 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU B 14 3.667 5.173 -3.270 1.00 0.00 H new ATOM 0 HD21 LEU B 14 3.968 2.275 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU B 14 5.295 3.461 -4.251 1.00 0.00 H new ATOM 0 HD23 LEU B 14 5.496 1.901 -3.420 1.00 0.00 H new ATOM 277 N ILE B 15 4.044 2.154 0.829 1.00 0.00 N ATOM 278 CA ILE B 15 2.972 1.286 1.293 1.00 0.00 C ATOM 279 C ILE B 15 3.176 0.898 2.756 1.00 0.00 C ATOM 280 O ILE B 15 2.330 1.167 3.600 1.00 0.00 O ATOM 281 CB ILE B 15 2.874 0.008 0.430 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.106 -1.097 1.163 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.262 -0.482 0.046 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.756 -0.662 1.678 1.00 0.00 C ATOM 0 H ILE B 15 4.975 1.744 0.904 1.00 0.00 H new ATOM 0 HA ILE B 15 2.041 1.845 1.200 1.00 0.00 H new ATOM 0 HB ILE B 15 2.325 0.258 -0.478 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.972 -1.942 0.488 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.707 -1.450 2.001 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.175 -1.383 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.776 0.292 -0.524 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.831 -0.707 0.948 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.273 -1.498 2.185 1.00 0.00 H new ATOM 0 HD12 ILE B 15 0.883 0.163 2.379 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.136 -0.337 0.843 1.00 0.00 H new ATOM 296 N THR B 16 4.303 0.254 3.038 1.00 0.00 N ATOM 297 CA THR B 16 4.630 -0.190 4.391 1.00 0.00 C ATOM 298 C THR B 16 4.229 0.844 5.440 1.00 0.00 C ATOM 299 O THR B 16 3.239 0.694 6.156 1.00 0.00 O ATOM 300 CB THR B 16 6.143 -0.451 4.495 1.00 0.00 C ATOM 301 OG1 THR B 16 6.482 -1.711 3.962 1.00 0.00 O ATOM 302 CG2 THR B 16 6.681 -0.398 5.911 1.00 0.00 C ATOM 0 H THR B 16 5.012 0.025 2.342 1.00 0.00 H new ATOM 0 HA THR B 16 4.070 -1.105 4.584 1.00 0.00 H new ATOM 0 HB THR B 16 6.598 0.357 3.922 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.526 -1.652 2.985 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.754 -0.592 5.900 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.495 0.589 6.334 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.182 -1.153 6.518 1.00 0.00 H new ATOM 310 N ILE B 17 5.050 1.866 5.530 1.00 0.00 N ATOM 311 CA ILE B 17 4.896 2.943 6.493 1.00 0.00 C ATOM 312 C ILE B 17 4.019 4.078 5.978 1.00 0.00 C ATOM 313 O ILE B 17 3.245 4.675 6.727 1.00 0.00 O ATOM 314 CB ILE B 17 6.290 3.512 6.779 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.212 4.781 7.626 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.984 3.781 5.450 1.00 0.00 C ATOM 317 CD1 ILE B 17 6.017 4.503 9.098 1.00 0.00 C ATOM 0 H ILE B 17 5.863 1.978 4.924 1.00 0.00 H new ATOM 0 HA ILE B 17 4.416 2.534 7.382 1.00 0.00 H new ATOM 0 HB ILE B 17 6.866 2.787 7.354 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.127 5.358 7.490 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.389 5.399 7.267 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.979 4.187 5.635 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.070 2.850 4.890 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.400 4.499 4.874 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.970 5.446 9.643 1.00 0.00 H new ATOM 0 HD12 ILE B 17 5.088 3.952 9.244 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.853 3.910 9.470 1.00 0.00 H new ATOM 329 N HIS B 18 4.197 4.400 4.711 1.00 0.00 N ATOM 330 CA HIS B 18 3.488 5.498 4.082 1.00 0.00 C ATOM 331 C HIS B 18 1.971 5.283 4.035 1.00 0.00 C ATOM 332 O HIS B 18 1.210 6.243 3.900 1.00 0.00 O ATOM 333 CB HIS B 18 4.054 5.699 2.676 1.00 0.00 C ATOM 334 CG HIS B 18 3.241 6.607 1.817 1.00 0.00 C ATOM 335 ND1 HIS B 18 1.983 6.274 1.401 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.505 7.828 1.295 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.493 7.246 0.653 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.399 8.203 0.574 1.00 0.00 N ATOM 0 H HIS B 18 4.838 3.908 4.088 1.00 0.00 H new ATOM 0 HA HIS B 18 3.641 6.393 4.686 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.064 6.100 2.756 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.135 4.729 2.186 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.413 8.398 1.422 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.519 7.256 0.186 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.294 9.078 0.061 1.00 0.00 H new ATOM 347 N ASP B 19 1.525 4.038 4.141 1.00 0.00 N ATOM 348 CA ASP B 19 0.092 3.750 4.099 1.00 0.00 C ATOM 349 C ASP B 19 -0.636 4.424 5.255 1.00 0.00 C ATOM 350 O ASP B 19 -1.465 5.310 5.043 1.00 0.00 O ATOM 351 CB ASP B 19 -0.152 2.246 4.124 1.00 0.00 C ATOM 352 CG ASP B 19 -1.626 1.891 4.105 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.329 2.328 3.171 1.00 0.00 O ATOM 354 OD2 ASP B 19 -2.075 1.176 5.026 1.00 0.00 O ATOM 0 H ASP B 19 2.123 3.220 4.255 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.304 4.153 3.167 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.339 1.788 3.265 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.308 1.822 5.017 1.00 0.00 H new ATOM 359 N ARG B 20 -0.315 4.017 6.480 1.00 0.00 N ATOM 360 CA ARG B 20 -0.937 4.605 7.662 1.00 0.00 C ATOM 361 C ARG B 20 -0.541 6.071 7.787 1.00 0.00 C ATOM 362 O ARG B 20 -1.006 6.785 8.676 1.00 0.00 O ATOM 363 CB ARG B 20 -0.527 3.846 8.927 1.00 0.00 C ATOM 364 CG ARG B 20 0.878 3.268 8.870 1.00 0.00 C ATOM 365 CD ARG B 20 1.585 3.389 10.212 1.00 0.00 C ATOM 366 NE ARG B 20 0.656 3.286 11.334 1.00 0.00 N ATOM 367 CZ ARG B 20 0.533 4.213 12.279 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.273 5.314 12.236 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.333 4.042 13.268 1.00 0.00 N ATOM 0 H ARG B 20 0.368 3.286 6.679 1.00 0.00 H new ATOM 0 HA ARG B 20 -2.019 4.533 7.551 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.598 4.519 9.782 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.236 3.036 9.099 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.830 2.219 8.576 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.455 3.787 8.105 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.341 2.608 10.295 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.107 4.344 10.261 1.00 0.00 H new ATOM 0 HE ARG B 20 0.068 2.455 11.396 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.939 5.451 11.476 1.00 0.00 H new ATOM 0 HH12 ARG B 20 1.175 6.023 12.963 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.906 3.199 13.304 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.427 4.754 13.993 1.00 0.00 H new ATOM 383 N LYS B 21 0.326 6.503 6.882 1.00 0.00 N ATOM 384 CA LYS B 21 0.813 7.870 6.857 1.00 0.00 C ATOM 385 C LYS B 21 -0.174 8.794 6.149 1.00 0.00 C ATOM 386 O LYS B 21 -0.297 9.970 6.493 1.00 0.00 O ATOM 387 CB LYS B 21 2.161 7.904 6.139 1.00 0.00 C ATOM 388 CG LYS B 21 2.655 9.304 5.822 1.00 0.00 C ATOM 389 CD LYS B 21 3.536 9.319 4.582 1.00 0.00 C ATOM 390 CE LYS B 21 4.907 8.722 4.861 1.00 0.00 C ATOM 391 NZ LYS B 21 5.517 9.281 6.099 1.00 0.00 N ATOM 0 H LYS B 21 0.710 5.913 6.144 1.00 0.00 H new ATOM 0 HA LYS B 21 0.925 8.222 7.883 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.903 7.399 6.757 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.081 7.339 5.210 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.802 9.966 5.671 1.00 0.00 H new ATOM 0 HG3 LYS B 21 3.215 9.694 6.672 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.050 8.758 3.783 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.650 10.344 4.228 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.819 7.640 4.957 1.00 0.00 H new ATOM 0 HE3 LYS B 21 5.565 8.914 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 6.538 9.081 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.366 10.310 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.074 8.843 6.932 1.00 0.00 H new ATOM 405 N GLU B 22 -0.863 8.257 5.147 1.00 0.00 N ATOM 406 CA GLU B 22 -1.823 9.040 4.378 1.00 0.00 C ATOM 407 C GLU B 22 -3.257 8.814 4.861 1.00 0.00 C ATOM 408 O GLU B 22 -3.647 9.305 5.920 1.00 0.00 O ATOM 409 CB GLU B 22 -1.703 8.701 2.890 1.00 0.00 C ATOM 410 CG GLU B 22 -1.412 7.233 2.625 1.00 0.00 C ATOM 411 CD GLU B 22 -1.943 6.763 1.284 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.461 7.606 0.520 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.841 5.552 0.998 1.00 0.00 O ATOM 0 H GLU B 22 -0.775 7.285 4.849 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.590 10.094 4.528 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.630 8.976 2.387 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.910 9.306 2.450 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.335 7.068 2.663 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.855 6.630 3.418 1.00 0.00 H new ATOM 420 N PHE B 23 -4.043 8.084 4.071 1.00 0.00 N ATOM 421 CA PHE B 23 -5.437 7.816 4.418 1.00 0.00 C ATOM 422 C PHE B 23 -5.715 6.320 4.542 1.00 0.00 C ATOM 423 O PHE B 23 -6.708 5.821 4.013 1.00 0.00 O ATOM 424 CB PHE B 23 -6.370 8.431 3.370 1.00 0.00 C ATOM 425 CG PHE B 23 -6.491 9.927 3.465 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.733 10.544 4.683 1.00 0.00 C ATOM 427 CD2 PHE B 23 -6.365 10.718 2.332 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.846 11.919 4.770 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.478 12.092 2.413 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.718 12.693 3.634 1.00 0.00 C ATOM 0 H PHE B 23 -3.740 7.669 3.190 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.625 8.273 5.390 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.008 8.168 2.376 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.361 7.989 3.475 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -6.834 9.943 5.575 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -6.176 10.254 1.375 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.034 12.387 5.725 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -6.379 12.696 1.523 1.00 0.00 H new ATOM 0 HZ PHE B 23 -6.805 13.767 3.700 1.00 0.00 H new ATOM 440 N ALA B 24 -4.842 5.607 5.247 1.00 0.00 N ATOM 441 CA ALA B 24 -5.013 4.173 5.437 1.00 0.00 C ATOM 442 C ALA B 24 -6.298 3.864 6.194 1.00 0.00 C ATOM 443 O ALA B 24 -6.708 2.706 6.280 1.00 0.00 O ATOM 444 CB ALA B 24 -3.821 3.573 6.160 1.00 0.00 C ATOM 0 H ALA B 24 -4.013 5.998 5.694 1.00 0.00 H new ATOM 0 HA ALA B 24 -5.082 3.720 4.448 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.975 2.502 6.289 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.917 3.742 5.574 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.713 4.044 7.137 1.00 0.00 H new ATOM 450 N LYS B 25 -6.934 4.906 6.733 1.00 0.00 N ATOM 451 CA LYS B 25 -8.184 4.738 7.473 1.00 0.00 C ATOM 452 C LYS B 25 -9.114 3.801 6.715 1.00 0.00 C ATOM 453 O LYS B 25 -9.578 2.796 7.255 1.00 0.00 O ATOM 454 CB LYS B 25 -8.872 6.090 7.703 1.00 0.00 C ATOM 455 CG LYS B 25 -8.307 7.226 6.863 1.00 0.00 C ATOM 456 CD LYS B 25 -7.198 7.965 7.596 1.00 0.00 C ATOM 457 CE LYS B 25 -7.741 9.142 8.390 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.361 9.067 9.828 1.00 0.00 N ATOM 0 H LYS B 25 -6.606 5.870 6.671 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.951 4.305 8.446 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.935 5.986 7.486 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.786 6.354 8.757 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.922 6.828 5.924 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.105 7.924 6.610 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.684 7.278 8.268 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.459 8.320 6.877 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.365 10.072 7.963 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.827 9.168 8.303 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.751 9.888 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.742 8.192 10.243 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.325 9.068 9.914 1.00 0.00 H new ATOM 472 N PHE B 26 -9.356 4.125 5.450 1.00 0.00 N ATOM 473 CA PHE B 26 -10.200 3.299 4.600 1.00 0.00 C ATOM 474 C PHE B 26 -9.424 2.824 3.386 1.00 0.00 C ATOM 475 O PHE B 26 -10.004 2.477 2.358 1.00 0.00 O ATOM 476 CB PHE B 26 -11.461 4.049 4.169 1.00 0.00 C ATOM 477 CG PHE B 26 -11.213 5.465 3.742 1.00 0.00 C ATOM 478 CD1 PHE B 26 -11.200 6.493 4.668 1.00 0.00 C ATOM 479 CD2 PHE B 26 -10.996 5.765 2.409 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.975 7.798 4.271 1.00 0.00 C ATOM 481 CE2 PHE B 26 -10.770 7.064 2.006 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.759 8.084 2.938 1.00 0.00 C ATOM 0 H PHE B 26 -8.979 4.955 4.992 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.511 2.430 5.180 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.929 3.509 3.346 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.172 4.049 4.995 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -11.367 6.274 5.712 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -11.004 4.972 1.675 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.968 8.592 5.003 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -10.602 7.284 0.962 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.582 9.102 2.624 1.00 0.00 H new ATOM 492 N GLU B 27 -8.103 2.799 3.519 1.00 0.00 N ATOM 493 CA GLU B 27 -7.246 2.351 2.438 1.00 0.00 C ATOM 494 C GLU B 27 -7.016 0.859 2.531 1.00 0.00 C ATOM 495 O GLU B 27 -6.034 0.329 2.015 1.00 0.00 O ATOM 496 CB GLU B 27 -5.919 3.088 2.457 1.00 0.00 C ATOM 497 CG GLU B 27 -5.686 3.856 1.185 1.00 0.00 C ATOM 498 CD GLU B 27 -4.489 3.352 0.407 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.234 2.129 0.436 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.804 4.180 -0.231 1.00 0.00 O ATOM 0 H GLU B 27 -7.607 3.084 4.364 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.747 2.572 1.495 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.896 3.773 3.304 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.109 2.374 2.603 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.575 3.790 0.558 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.541 4.910 1.423 1.00 0.00 H new ATOM 507 N GLU B 28 -7.937 0.195 3.196 1.00 0.00 N ATOM 508 CA GLU B 28 -7.877 -1.238 3.366 1.00 0.00 C ATOM 509 C GLU B 28 -9.140 -1.866 2.797 1.00 0.00 C ATOM 510 O GLU B 28 -9.185 -3.059 2.500 1.00 0.00 O ATOM 511 CB GLU B 28 -7.709 -1.573 4.847 1.00 0.00 C ATOM 512 CG GLU B 28 -6.291 -1.364 5.347 1.00 0.00 C ATOM 513 CD GLU B 28 -5.392 -2.553 5.069 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.181 -2.874 3.880 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.898 -3.163 6.040 1.00 0.00 O ATOM 0 H GLU B 28 -8.747 0.634 3.633 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.020 -1.643 2.829 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.389 -0.955 5.433 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.998 -2.611 5.014 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.870 -0.477 4.874 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.313 -1.173 6.420 1.00 0.00 H new ATOM 522 N GLU B 29 -10.172 -1.034 2.659 1.00 0.00 N ATOM 523 CA GLU B 29 -11.456 -1.476 2.133 1.00 0.00 C ATOM 524 C GLU B 29 -11.874 -0.689 0.887 1.00 0.00 C ATOM 525 O GLU B 29 -12.434 -1.257 -0.051 1.00 0.00 O ATOM 526 CB GLU B 29 -12.533 -1.327 3.209 1.00 0.00 C ATOM 527 CG GLU B 29 -12.159 -1.967 4.538 1.00 0.00 C ATOM 528 CD GLU B 29 -12.098 -3.481 4.460 1.00 0.00 C ATOM 529 OE1 GLU B 29 -12.755 -4.058 3.568 1.00 0.00 O ATOM 530 OE2 GLU B 29 -11.393 -4.089 5.292 1.00 0.00 O ATOM 0 H GLU B 29 -10.139 -0.045 2.907 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.347 -2.522 1.846 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.731 -0.267 3.369 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.460 -1.774 2.848 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.191 -1.584 4.862 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.887 -1.675 5.295 1.00 0.00 H new ATOM 537 N ARG B 30 -11.639 0.624 0.899 1.00 0.00 N ATOM 538 CA ARG B 30 -12.040 1.479 -0.220 1.00 0.00 C ATOM 539 C ARG B 30 -10.867 2.160 -0.914 1.00 0.00 C ATOM 540 O ARG B 30 -10.522 1.811 -2.043 1.00 0.00 O ATOM 541 CB ARG B 30 -13.008 2.549 0.275 1.00 0.00 C ATOM 542 CG ARG B 30 -13.330 3.600 -0.772 1.00 0.00 C ATOM 543 CD ARG B 30 -14.057 3.001 -1.967 1.00 0.00 C ATOM 544 NE ARG B 30 -15.497 2.905 -1.744 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.304 3.959 -1.642 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.813 5.188 -1.732 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.604 3.784 -1.449 1.00 0.00 N ATOM 0 H ARG B 30 -11.177 1.116 1.664 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.514 0.826 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.933 2.071 0.596 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -12.581 3.038 1.151 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.946 4.381 -0.326 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.407 4.074 -1.108 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.867 3.612 -2.849 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.656 2.009 -2.174 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.909 1.976 -1.662 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.814 5.328 -1.880 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.435 5.993 -1.653 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.987 2.841 -1.379 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.221 4.592 -1.371 1.00 0.00 H new ATOM 561 N ALA B 31 -10.286 3.159 -0.248 1.00 0.00 N ATOM 562 CA ALA B 31 -9.173 3.920 -0.813 1.00 0.00 C ATOM 563 C ALA B 31 -8.080 3.015 -1.359 1.00 0.00 C ATOM 564 O ALA B 31 -7.141 3.483 -1.999 1.00 0.00 O ATOM 565 CB ALA B 31 -8.590 4.861 0.219 1.00 0.00 C ATOM 0 H ALA B 31 -10.569 3.460 0.685 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.575 4.499 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.763 5.418 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.359 5.557 0.552 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.227 4.287 1.071 1.00 0.00 H new ATOM 571 N ARG B 32 -8.207 1.724 -1.115 1.00 0.00 N ATOM 572 CA ARG B 32 -7.235 0.765 -1.597 1.00 0.00 C ATOM 573 C ARG B 32 -7.675 0.177 -2.916 1.00 0.00 C ATOM 574 O ARG B 32 -6.887 0.067 -3.851 1.00 0.00 O ATOM 575 CB ARG B 32 -7.055 -0.360 -0.599 1.00 0.00 C ATOM 576 CG ARG B 32 -5.645 -0.907 -0.568 1.00 0.00 C ATOM 577 CD ARG B 32 -5.236 -1.390 -1.945 1.00 0.00 C ATOM 578 NE ARG B 32 -5.570 -2.797 -2.155 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.694 -3.791 -2.042 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.432 -3.535 -1.724 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.082 -5.043 -2.248 1.00 0.00 N ATOM 0 H ARG B 32 -8.977 1.316 -0.584 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.290 1.291 -1.729 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.321 -0.001 0.395 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.746 -1.167 -0.842 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.956 -0.135 -0.227 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.582 -1.728 0.146 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.731 -0.783 -2.703 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.163 -1.249 -2.074 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.532 -3.030 -2.403 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.131 -2.573 -1.565 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.763 -4.300 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.052 -5.243 -2.493 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.410 -5.806 -2.161 1.00 0.00 H new ATOM 595 N ALA B 33 -8.936 -0.217 -2.990 1.00 0.00 N ATOM 596 CA ALA B 33 -9.454 -0.805 -4.210 1.00 0.00 C ATOM 597 C ALA B 33 -9.227 0.128 -5.389 1.00 0.00 C ATOM 598 O ALA B 33 -9.347 -0.271 -6.547 1.00 0.00 O ATOM 599 CB ALA B 33 -10.906 -1.174 -4.047 1.00 0.00 C ATOM 0 H ALA B 33 -9.611 -0.141 -2.229 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.910 -1.727 -4.417 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.276 -1.614 -4.973 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.009 -1.895 -3.236 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -11.485 -0.280 -3.813 1.00 0.00 H new ATOM 605 N LYS B 34 -8.837 1.359 -5.077 1.00 0.00 N ATOM 606 CA LYS B 34 -8.519 2.341 -6.101 1.00 0.00 C ATOM 607 C LYS B 34 -7.327 1.823 -6.877 1.00 0.00 C ATOM 608 O LYS B 34 -7.253 1.916 -8.102 1.00 0.00 O ATOM 609 CB LYS B 34 -8.176 3.688 -5.455 1.00 0.00 C ATOM 610 CG LYS B 34 -9.015 4.003 -4.239 1.00 0.00 C ATOM 611 CD LYS B 34 -10.477 4.126 -4.610 1.00 0.00 C ATOM 612 CE LYS B 34 -11.331 4.521 -3.418 1.00 0.00 C ATOM 613 NZ LYS B 34 -11.826 5.920 -3.531 1.00 0.00 N ATOM 0 H LYS B 34 -8.734 1.699 -4.121 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.373 2.491 -6.762 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.124 3.688 -5.171 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.307 4.480 -6.192 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.890 3.219 -3.492 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.671 4.933 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.590 4.869 -5.400 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -10.831 3.177 -5.012 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.179 3.841 -3.337 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.749 4.414 -2.503 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.405 6.152 -2.699 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -11.017 6.571 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.403 6.016 -4.391 1.00 0.00 H new ATOM 627 N TRP B 35 -6.405 1.250 -6.118 1.00 0.00 N ATOM 628 CA TRP B 35 -5.191 0.663 -6.651 1.00 0.00 C ATOM 629 C TRP B 35 -5.501 -0.699 -7.254 1.00 0.00 C ATOM 630 O TRP B 35 -4.905 -1.106 -8.251 1.00 0.00 O ATOM 631 CB TRP B 35 -4.164 0.506 -5.529 1.00 0.00 C ATOM 632 CG TRP B 35 -4.249 1.566 -4.478 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.054 1.385 -3.145 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.568 2.954 -4.651 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.222 2.563 -2.479 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.539 3.540 -3.375 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.872 3.760 -5.752 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.803 4.882 -3.165 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.140 5.098 -5.542 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.104 5.649 -4.255 1.00 0.00 C ATOM 0 H TRP B 35 -6.482 1.180 -5.103 1.00 0.00 H new ATOM 0 HA TRP B 35 -4.785 1.314 -7.425 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -4.299 -0.469 -5.060 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -3.163 0.516 -5.961 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.802 0.443 -2.680 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.126 2.692 -1.472 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.897 3.344 -6.748 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -4.772 5.309 -2.173 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -5.381 5.730 -6.384 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.318 6.699 -4.122 1.00 0.00 H new ATOM 651 N ASP B 36 -6.444 -1.395 -6.623 1.00 0.00 N ATOM 652 CA ASP B 36 -6.863 -2.719 -7.065 1.00 0.00 C ATOM 653 C ASP B 36 -7.185 -2.727 -8.556 1.00 0.00 C ATOM 654 O ASP B 36 -8.080 -1.961 -8.970 1.00 0.00 O ATOM 655 CB ASP B 36 -8.082 -3.172 -6.265 1.00 0.00 C ATOM 656 CG ASP B 36 -7.849 -4.491 -5.555 1.00 0.00 C ATOM 657 OD1 ASP B 36 -7.669 -5.514 -6.248 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.844 -4.500 -4.306 1.00 0.00 O ATOM 659 OXT ASP B 36 -6.538 -3.497 -9.296 1.00 0.00 O ATOM 0 H ASP B 36 -6.936 -1.058 -5.795 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.039 -3.411 -6.894 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -8.336 -2.407 -5.531 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -8.937 -3.269 -6.934 1.00 0.00 H new