USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 464 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 ALA N :NH3+ -113:sc= 0.157 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc=-0.00116 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= 0.515 (180deg=-0.0775) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0237) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= 0.985 (180deg=-2.38!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 30:sc= -0.452 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -146:sc= 1.51 USER MOD Single : A 36 SER OG : rot -78:sc= 1.36 USER MOD Single : A 41 ASN : amide:sc= 0.293 K(o=0.29,f=-14!) USER MOD Single : A 43 ASN : amide:sc= 2.92 K(o=2.9,f=-6.6!) USER MOD Single : A 46 LYS NZ :NH3+ 171:sc= 1.13 (180deg=0.948) USER MOD Single : A 47 THR OG1 : rot -83:sc= 2.07 USER MOD Single : A 54 THR OG1 : rot 70:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.118 -7.477 9.353 1.00 1.76 N ATOM 2 CA ALA A 1 8.179 -6.933 8.357 1.00 0.83 C ATOM 3 C ALA A 1 7.830 -8.021 7.346 1.00 0.95 C ATOM 4 O ALA A 1 8.594 -8.976 7.228 1.00 1.82 O ATOM 5 CB ALA A 1 8.774 -5.711 7.651 1.00 1.27 C ATOM 0 H1 ALA A 1 8.652 -7.522 10.281 1.00 1.76 H new ATOM 0 H2 ALA A 1 9.413 -8.432 9.067 1.00 1.76 H new ATOM 0 H3 ALA A 1 9.954 -6.861 9.415 1.00 1.76 H new ATOM 0 HA ALA A 1 7.271 -6.609 8.866 1.00 0.83 H new ATOM 0 HB1 ALA A 1 8.060 -5.329 6.921 1.00 1.27 H new ATOM 0 HB2 ALA A 1 8.991 -4.936 8.386 1.00 1.27 H new ATOM 0 HB3 ALA A 1 9.695 -5.997 7.143 1.00 1.27 H new ATOM 11 N ALA A 2 6.698 -7.897 6.648 1.00 0.50 N ATOM 12 CA ALA A 2 6.226 -8.925 5.728 1.00 0.45 C ATOM 13 C ALA A 2 7.102 -9.022 4.475 1.00 0.43 C ATOM 14 O ALA A 2 7.869 -8.111 4.147 1.00 0.67 O ATOM 15 CB ALA A 2 4.761 -8.667 5.362 1.00 0.61 C ATOM 0 H ALA A 2 6.087 -7.082 6.707 1.00 0.50 H new ATOM 0 HA ALA A 2 6.298 -9.888 6.234 1.00 0.45 H new ATOM 0 HB1 ALA A 2 4.416 -9.439 4.674 1.00 0.61 H new ATOM 0 HB2 ALA A 2 4.151 -8.687 6.265 1.00 0.61 H new ATOM 0 HB3 ALA A 2 4.672 -7.691 4.885 1.00 0.61 H new ATOM 21 N LYS A 3 6.962 -10.133 3.743 1.00 0.48 N ATOM 22 CA LYS A 3 7.635 -10.322 2.467 1.00 0.61 C ATOM 23 C LYS A 3 7.182 -9.216 1.509 1.00 0.53 C ATOM 24 O LYS A 3 8.008 -8.428 1.039 1.00 0.56 O ATOM 25 CB LYS A 3 7.386 -11.740 1.920 1.00 0.80 C ATOM 26 CG LYS A 3 8.687 -12.411 1.455 1.00 0.88 C ATOM 27 CD LYS A 3 9.495 -12.979 2.635 1.00 1.74 C ATOM 28 CE LYS A 3 10.894 -13.424 2.173 1.00 2.41 C ATOM 29 NZ LYS A 3 11.625 -14.179 3.216 1.00 3.50 N ATOM 0 H LYS A 3 6.379 -10.921 4.024 1.00 0.48 H new ATOM 0 HA LYS A 3 8.715 -10.241 2.589 1.00 0.61 H new ATOM 0 HB2 LYS A 3 6.919 -12.350 2.693 1.00 0.80 H new ATOM 0 HB3 LYS A 3 6.685 -11.690 1.087 1.00 0.80 H new ATOM 0 HG2 LYS A 3 8.451 -13.214 0.757 1.00 0.88 H new ATOM 0 HG3 LYS A 3 9.296 -11.686 0.914 1.00 0.88 H new ATOM 0 HD2 LYS A 3 9.588 -12.224 3.416 1.00 1.74 H new ATOM 0 HD3 LYS A 3 8.965 -13.825 3.071 1.00 1.74 H new ATOM 0 HE2 LYS A 3 10.798 -14.044 1.281 1.00 2.41 H new ATOM 0 HE3 LYS A 3 11.475 -12.546 1.890 1.00 2.41 H new ATOM 0 HZ1 LYS A 3 12.560 -14.455 2.854 1.00 3.50 H new ATOM 0 HZ2 LYS A 3 11.743 -13.581 4.059 1.00 3.50 H new ATOM 0 HZ3 LYS A 3 11.086 -15.032 3.469 1.00 3.50 H new ATOM 43 N TYR A 4 5.866 -9.106 1.307 1.00 0.42 N ATOM 44 CA TYR A 4 5.264 -8.106 0.434 1.00 0.36 C ATOM 45 C TYR A 4 5.575 -6.674 0.857 1.00 0.33 C ATOM 46 O TYR A 4 5.455 -5.757 0.053 1.00 0.36 O ATOM 47 CB TYR A 4 3.752 -8.318 0.358 1.00 0.36 C ATOM 48 CG TYR A 4 3.006 -8.326 1.678 1.00 0.31 C ATOM 49 CD1 TYR A 4 2.781 -7.125 2.378 1.00 0.39 C ATOM 50 CD2 TYR A 4 2.449 -9.526 2.158 1.00 0.51 C ATOM 51 CE1 TYR A 4 2.082 -7.145 3.595 1.00 0.53 C ATOM 52 CE2 TYR A 4 1.700 -9.532 3.346 1.00 0.50 C ATOM 53 CZ TYR A 4 1.510 -8.338 4.060 1.00 0.43 C ATOM 54 OH TYR A 4 0.814 -8.340 5.230 1.00 0.60 O ATOM 0 H TYR A 4 5.184 -9.719 1.753 1.00 0.42 H new ATOM 0 HA TYR A 4 5.708 -8.242 -0.552 1.00 0.36 H new ATOM 0 HB2 TYR A 4 3.328 -7.534 -0.269 1.00 0.36 H new ATOM 0 HB3 TYR A 4 3.565 -9.266 -0.146 1.00 0.36 H new ATOM 0 HD1 TYR A 4 3.146 -6.190 1.979 1.00 0.39 H new ATOM 0 HD2 TYR A 4 2.598 -10.445 1.611 1.00 0.51 H new ATOM 0 HE1 TYR A 4 1.984 -6.239 4.175 1.00 0.53 H new ATOM 0 HE2 TYR A 4 1.271 -10.454 3.710 1.00 0.50 H new ATOM 0 HH TYR A 4 0.481 -9.244 5.411 1.00 0.60 H new ATOM 64 N CYS A 5 5.976 -6.469 2.114 1.00 0.33 N ATOM 65 CA CYS A 5 6.241 -5.131 2.633 1.00 0.33 C ATOM 66 C CYS A 5 7.323 -4.403 1.836 1.00 0.33 C ATOM 67 O CYS A 5 7.392 -3.181 1.856 1.00 0.41 O ATOM 68 CB CYS A 5 6.616 -5.184 4.113 1.00 0.32 C ATOM 69 SG CYS A 5 6.156 -3.668 4.974 1.00 0.58 S ATOM 0 H CYS A 5 6.124 -7.218 2.791 1.00 0.33 H new ATOM 0 HA CYS A 5 5.318 -4.562 2.523 1.00 0.33 H new ATOM 0 HB2 CYS A 5 6.121 -6.034 4.583 1.00 0.32 H new ATOM 0 HB3 CYS A 5 7.689 -5.346 4.211 1.00 0.32 H new ATOM 74 N LYS A 6 8.173 -5.168 1.137 1.00 0.31 N ATOM 75 CA LYS A 6 9.177 -4.636 0.224 1.00 0.30 C ATOM 76 C LYS A 6 8.566 -3.906 -0.981 1.00 0.22 C ATOM 77 O LYS A 6 9.222 -3.041 -1.559 1.00 0.34 O ATOM 78 CB LYS A 6 10.108 -5.767 -0.253 1.00 0.47 C ATOM 79 CG LYS A 6 11.505 -5.677 0.370 1.00 1.08 C ATOM 80 CD LYS A 6 11.574 -5.884 1.891 1.00 1.72 C ATOM 81 CE LYS A 6 11.450 -7.346 2.347 1.00 3.04 C ATOM 82 NZ LYS A 6 10.056 -7.777 2.563 1.00 4.41 N ATOM 0 H LYS A 6 8.177 -6.186 1.195 1.00 0.31 H new ATOM 0 HA LYS A 6 9.750 -3.894 0.780 1.00 0.30 H new ATOM 0 HB2 LYS A 6 9.663 -6.730 -0.002 1.00 0.47 H new ATOM 0 HB3 LYS A 6 10.194 -5.729 -1.339 1.00 0.47 H new ATOM 0 HG2 LYS A 6 12.144 -6.420 -0.108 1.00 1.08 H new ATOM 0 HG3 LYS A 6 11.924 -4.698 0.136 1.00 1.08 H new ATOM 0 HD2 LYS A 6 12.520 -5.483 2.256 1.00 1.72 H new ATOM 0 HD3 LYS A 6 10.779 -5.303 2.359 1.00 1.72 H new ATOM 0 HE2 LYS A 6 11.910 -7.992 1.599 1.00 3.04 H new ATOM 0 HE3 LYS A 6 12.011 -7.479 3.272 1.00 3.04 H new ATOM 0 HZ1 LYS A 6 10.044 -8.619 3.173 1.00 4.41 H new ATOM 0 HZ2 LYS A 6 9.522 -7.010 3.020 1.00 4.41 H new ATOM 0 HZ3 LYS A 6 9.618 -8.006 1.648 1.00 4.41 H new ATOM 96 N LEU A 7 7.366 -4.297 -1.421 1.00 0.23 N ATOM 97 CA LEU A 7 6.839 -3.867 -2.708 1.00 0.27 C ATOM 98 C LEU A 7 6.625 -2.347 -2.723 1.00 0.30 C ATOM 99 O LEU A 7 6.108 -1.804 -1.747 1.00 0.28 O ATOM 100 CB LEU A 7 5.522 -4.594 -2.983 1.00 0.30 C ATOM 101 CG LEU A 7 5.679 -6.123 -3.070 1.00 0.32 C ATOM 102 CD1 LEU A 7 4.324 -6.785 -2.843 1.00 0.38 C ATOM 103 CD2 LEU A 7 6.169 -6.574 -4.449 1.00 0.43 C ATOM 0 H LEU A 7 6.743 -4.913 -0.898 1.00 0.23 H new ATOM 0 HA LEU A 7 7.558 -4.114 -3.490 1.00 0.27 H new ATOM 0 HB2 LEU A 7 4.810 -4.353 -2.194 1.00 0.30 H new ATOM 0 HB3 LEU A 7 5.099 -4.225 -3.917 1.00 0.30 H new ATOM 0 HG LEU A 7 6.409 -6.411 -2.313 1.00 0.32 H new ATOM 0 HD11 LEU A 7 4.433 -7.868 -2.904 1.00 0.38 H new ATOM 0 HD12 LEU A 7 3.947 -6.514 -1.857 1.00 0.38 H new ATOM 0 HD13 LEU A 7 3.622 -6.447 -3.605 1.00 0.38 H new ATOM 0 HD21 LEU A 7 6.265 -7.660 -4.464 1.00 0.43 H new ATOM 0 HD22 LEU A 7 5.453 -6.263 -5.209 1.00 0.43 H new ATOM 0 HD23 LEU A 7 7.138 -6.121 -4.657 1.00 0.43 H new ATOM 115 N PRO A 8 7.004 -1.647 -3.805 1.00 0.39 N ATOM 116 CA PRO A 8 6.929 -0.196 -3.885 1.00 0.39 C ATOM 117 C PRO A 8 5.487 0.282 -4.085 1.00 0.37 C ATOM 118 O PRO A 8 4.553 -0.519 -4.159 1.00 0.38 O ATOM 119 CB PRO A 8 7.810 0.166 -5.088 1.00 0.45 C ATOM 120 CG PRO A 8 7.624 -1.035 -6.012 1.00 0.49 C ATOM 121 CD PRO A 8 7.552 -2.205 -5.029 1.00 0.45 C ATOM 0 HA PRO A 8 7.266 0.284 -2.966 1.00 0.39 H new ATOM 0 HB2 PRO A 8 7.489 1.094 -5.561 1.00 0.45 H new ATOM 0 HB3 PRO A 8 8.853 0.299 -4.801 1.00 0.45 H new ATOM 0 HG2 PRO A 8 6.716 -0.950 -6.609 1.00 0.49 H new ATOM 0 HG3 PRO A 8 8.455 -1.142 -6.710 1.00 0.49 H new ATOM 0 HD2 PRO A 8 6.919 -3.004 -5.415 1.00 0.45 H new ATOM 0 HD3 PRO A 8 8.539 -2.635 -4.857 1.00 0.45 H new ATOM 129 N LEU A 9 5.318 1.606 -4.212 1.00 0.41 N ATOM 130 CA LEU A 9 4.043 2.190 -4.597 1.00 0.34 C ATOM 131 C LEU A 9 3.611 1.585 -5.924 1.00 0.52 C ATOM 132 O LEU A 9 4.341 1.636 -6.912 1.00 1.02 O ATOM 133 CB LEU A 9 4.124 3.714 -4.716 1.00 0.28 C ATOM 134 CG LEU A 9 2.782 4.363 -5.120 1.00 0.28 C ATOM 135 CD1 LEU A 9 1.575 3.925 -4.271 1.00 0.34 C ATOM 136 CD2 LEU A 9 2.921 5.888 -5.037 1.00 0.37 C ATOM 0 H LEU A 9 6.058 2.289 -4.051 1.00 0.41 H new ATOM 0 HA LEU A 9 3.311 1.968 -3.820 1.00 0.34 H new ATOM 0 HB2 LEU A 9 4.449 4.130 -3.762 1.00 0.28 H new ATOM 0 HB3 LEU A 9 4.883 3.975 -5.453 1.00 0.28 H new ATOM 0 HG LEU A 9 2.577 4.024 -6.135 1.00 0.28 H new ATOM 0 HD11 LEU A 9 0.677 4.431 -4.626 1.00 0.34 H new ATOM 0 HD12 LEU A 9 1.442 2.847 -4.357 1.00 0.34 H new ATOM 0 HD13 LEU A 9 1.750 4.187 -3.227 1.00 0.34 H new ATOM 0 HD21 LEU A 9 1.978 6.355 -5.321 1.00 0.37 H new ATOM 0 HD22 LEU A 9 3.176 6.175 -4.017 1.00 0.37 H new ATOM 0 HD23 LEU A 9 3.708 6.219 -5.714 1.00 0.37 H new ATOM 148 N ARG A 10 2.422 0.996 -5.918 1.00 0.46 N ATOM 149 CA ARG A 10 1.881 0.263 -7.032 1.00 0.53 C ATOM 150 C ARG A 10 0.403 0.620 -7.086 1.00 0.44 C ATOM 151 O ARG A 10 -0.433 -0.120 -6.568 1.00 0.48 O ATOM 152 CB ARG A 10 2.152 -1.218 -6.753 1.00 0.66 C ATOM 153 CG ARG A 10 1.728 -2.148 -7.898 1.00 0.77 C ATOM 154 CD ARG A 10 2.715 -2.106 -9.075 1.00 1.02 C ATOM 155 NE ARG A 10 2.047 -2.216 -10.384 1.00 1.67 N ATOM 156 CZ ARG A 10 1.610 -3.351 -10.958 1.00 1.72 C ATOM 157 NH1 ARG A 10 1.502 -4.477 -10.242 1.00 2.60 N ATOM 158 NH2 ARG A 10 1.292 -3.348 -12.259 1.00 2.81 N ATOM 0 H ARG A 10 1.798 1.022 -5.111 1.00 0.46 H new ATOM 0 HA ARG A 10 2.321 0.498 -8.001 1.00 0.53 H new ATOM 0 HB2 ARG A 10 3.216 -1.354 -6.561 1.00 0.66 H new ATOM 0 HB3 ARG A 10 1.625 -1.510 -5.845 1.00 0.66 H new ATOM 0 HG2 ARG A 10 1.653 -3.170 -7.525 1.00 0.77 H new ATOM 0 HG3 ARG A 10 0.736 -1.862 -8.248 1.00 0.77 H new ATOM 0 HD2 ARG A 10 3.279 -1.174 -9.037 1.00 1.02 H new ATOM 0 HD3 ARG A 10 3.434 -2.918 -8.970 1.00 1.02 H new ATOM 0 HE ARG A 10 1.903 -1.350 -10.903 1.00 1.67 H new ATOM 0 HH11 ARG A 10 1.752 -4.479 -9.253 1.00 2.60 H new ATOM 0 HH12 ARG A 10 1.170 -5.333 -10.685 1.00 2.60 H new ATOM 0 HH21 ARG A 10 1.382 -2.491 -12.804 1.00 2.81 H new ATOM 0 HH22 ARG A 10 0.960 -4.203 -12.705 1.00 2.81 H new ATOM 172 N ILE A 11 0.099 1.787 -7.659 1.00 0.39 N ATOM 173 CA ILE A 11 -1.265 2.274 -7.842 1.00 0.33 C ATOM 174 C ILE A 11 -2.031 1.306 -8.745 1.00 0.33 C ATOM 175 O ILE A 11 -3.217 1.071 -8.528 1.00 0.33 O ATOM 176 CB ILE A 11 -1.258 3.713 -8.401 1.00 0.37 C ATOM 177 CG1 ILE A 11 -0.546 4.650 -7.406 1.00 0.54 C ATOM 178 CG2 ILE A 11 -2.699 4.186 -8.652 1.00 0.31 C ATOM 179 CD1 ILE A 11 -0.463 6.108 -7.869 1.00 1.52 C ATOM 0 H ILE A 11 0.808 2.429 -8.014 1.00 0.39 H new ATOM 0 HA ILE A 11 -1.775 2.314 -6.879 1.00 0.33 H new ATOM 0 HB ILE A 11 -0.720 3.731 -9.349 1.00 0.37 H new ATOM 0 HG12 ILE A 11 -1.069 4.613 -6.451 1.00 0.54 H new ATOM 0 HG13 ILE A 11 0.463 4.278 -7.231 1.00 0.54 H new ATOM 0 HG21 ILE A 11 -2.685 5.202 -9.046 1.00 0.31 H new ATOM 0 HG22 ILE A 11 -3.179 3.524 -9.373 1.00 0.31 H new ATOM 0 HG23 ILE A 11 -3.256 4.168 -7.715 1.00 0.31 H new ATOM 0 HD11 ILE A 11 0.052 6.701 -7.113 1.00 1.52 H new ATOM 0 HD12 ILE A 11 0.087 6.161 -8.808 1.00 1.52 H new ATOM 0 HD13 ILE A 11 -1.469 6.501 -8.015 1.00 1.52 H new ATOM 191 N GLY A 12 -1.341 0.729 -9.730 1.00 0.39 N ATOM 192 CA GLY A 12 -1.910 -0.219 -10.672 1.00 0.42 C ATOM 193 C GLY A 12 -2.591 0.506 -11.832 1.00 0.41 C ATOM 194 O GLY A 12 -2.916 1.687 -11.713 1.00 0.52 O ATOM 0 H GLY A 12 -0.352 0.915 -9.893 1.00 0.39 H new ATOM 0 HA2 GLY A 12 -1.126 -0.871 -11.056 1.00 0.42 H new ATOM 0 HA3 GLY A 12 -2.633 -0.856 -10.162 1.00 0.42 H new ATOM 198 N PRO A 13 -2.776 -0.173 -12.974 1.00 0.47 N ATOM 199 CA PRO A 13 -3.204 0.457 -14.206 1.00 0.57 C ATOM 200 C PRO A 13 -4.718 0.661 -14.278 1.00 0.58 C ATOM 201 O PRO A 13 -5.188 1.121 -15.316 1.00 0.92 O ATOM 202 CB PRO A 13 -2.714 -0.490 -15.310 1.00 0.73 C ATOM 203 CG PRO A 13 -2.853 -1.862 -14.652 1.00 0.74 C ATOM 204 CD PRO A 13 -2.445 -1.568 -13.209 1.00 0.58 C ATOM 0 HA PRO A 13 -2.793 1.462 -14.298 1.00 0.57 H new ATOM 0 HB2 PRO A 13 -3.320 -0.409 -16.213 1.00 0.73 H new ATOM 0 HB3 PRO A 13 -1.684 -0.280 -15.598 1.00 0.73 H new ATOM 0 HG2 PRO A 13 -3.872 -2.244 -14.718 1.00 0.74 H new ATOM 0 HG3 PRO A 13 -2.204 -2.604 -15.116 1.00 0.74 H new ATOM 0 HD2 PRO A 13 -2.977 -2.217 -12.513 1.00 0.58 H new ATOM 0 HD3 PRO A 13 -1.380 -1.746 -13.061 1.00 0.58 H new ATOM 212 N CYS A 14 -5.512 0.340 -13.240 1.00 0.49 N ATOM 213 CA CYS A 14 -6.932 0.622 -13.358 1.00 0.53 C ATOM 214 C CYS A 14 -7.172 2.128 -13.226 1.00 0.60 C ATOM 215 O CYS A 14 -6.329 2.868 -12.726 1.00 0.82 O ATOM 216 CB CYS A 14 -7.725 -0.183 -12.338 1.00 0.56 C ATOM 217 SG CYS A 14 -8.489 -1.683 -12.980 1.00 0.89 S ATOM 0 H CYS A 14 -5.209 -0.088 -12.365 1.00 0.49 H new ATOM 0 HA CYS A 14 -7.285 0.315 -14.343 1.00 0.53 H new ATOM 0 HB2 CYS A 14 -7.062 -0.454 -11.516 1.00 0.56 H new ATOM 0 HB3 CYS A 14 -8.505 0.454 -11.921 1.00 0.56 H new ATOM 222 N LYS A 15 -8.351 2.579 -13.649 1.00 0.67 N ATOM 223 CA LYS A 15 -8.643 3.996 -13.855 1.00 0.86 C ATOM 224 C LYS A 15 -9.646 4.425 -12.788 1.00 0.79 C ATOM 225 O LYS A 15 -10.637 5.102 -13.056 1.00 1.10 O ATOM 226 CB LYS A 15 -9.135 4.225 -15.296 1.00 1.18 C ATOM 227 CG LYS A 15 -8.884 5.673 -15.750 1.00 2.27 C ATOM 228 CD LYS A 15 -9.555 5.925 -17.109 1.00 2.81 C ATOM 229 CE LYS A 15 -9.018 7.180 -17.816 1.00 3.98 C ATOM 230 NZ LYS A 15 -9.143 8.399 -16.990 1.00 5.14 N ATOM 0 H LYS A 15 -9.138 1.965 -13.860 1.00 0.67 H new ATOM 0 HA LYS A 15 -7.752 4.615 -13.745 1.00 0.86 H new ATOM 0 HB2 LYS A 15 -8.625 3.537 -15.970 1.00 1.18 H new ATOM 0 HB3 LYS A 15 -10.200 4.002 -15.359 1.00 1.18 H new ATOM 0 HG2 LYS A 15 -9.276 6.368 -15.008 1.00 2.27 H new ATOM 0 HG3 LYS A 15 -7.812 5.858 -15.825 1.00 2.27 H new ATOM 0 HD2 LYS A 15 -9.401 5.058 -17.751 1.00 2.81 H new ATOM 0 HD3 LYS A 15 -10.631 6.027 -16.964 1.00 2.81 H new ATOM 0 HE2 LYS A 15 -7.970 7.026 -18.073 1.00 3.98 H new ATOM 0 HE3 LYS A 15 -9.558 7.324 -18.752 1.00 3.98 H new ATOM 0 HZ1 LYS A 15 -8.845 9.227 -17.545 1.00 5.14 H new ATOM 0 HZ2 LYS A 15 -10.133 8.518 -16.695 1.00 5.14 H new ATOM 0 HZ3 LYS A 15 -8.539 8.311 -16.148 1.00 5.14 H new ATOM 244 N ARG A 16 -9.376 3.946 -11.578 1.00 0.52 N ATOM 245 CA ARG A 16 -10.194 4.037 -10.385 1.00 0.49 C ATOM 246 C ARG A 16 -9.399 4.820 -9.335 1.00 0.45 C ATOM 247 O ARG A 16 -8.241 5.163 -9.568 1.00 0.52 O ATOM 248 CB ARG A 16 -10.497 2.604 -9.923 1.00 0.62 C ATOM 249 CG ARG A 16 -11.389 1.832 -10.911 1.00 1.10 C ATOM 250 CD ARG A 16 -11.012 0.340 -11.018 1.00 2.88 C ATOM 251 NE ARG A 16 -11.998 -0.559 -10.405 1.00 3.41 N ATOM 252 CZ ARG A 16 -11.895 -1.901 -10.394 1.00 4.83 C ATOM 253 NH1 ARG A 16 -10.832 -2.510 -10.941 1.00 5.86 N ATOM 254 NH2 ARG A 16 -12.859 -2.637 -9.831 1.00 5.66 N ATOM 0 H ARG A 16 -8.507 3.444 -11.397 1.00 0.52 H new ATOM 0 HA ARG A 16 -11.138 4.554 -10.559 1.00 0.49 H new ATOM 0 HB2 ARG A 16 -9.559 2.065 -9.790 1.00 0.62 H new ATOM 0 HB3 ARG A 16 -10.986 2.637 -8.949 1.00 0.62 H new ATOM 0 HG2 ARG A 16 -12.429 1.917 -10.597 1.00 1.10 H new ATOM 0 HG3 ARG A 16 -11.315 2.292 -11.896 1.00 1.10 H new ATOM 0 HD2 ARG A 16 -10.897 0.077 -12.070 1.00 2.88 H new ATOM 0 HD3 ARG A 16 -10.044 0.183 -10.542 1.00 2.88 H new ATOM 0 HE ARG A 16 -12.814 -0.139 -9.959 1.00 3.41 H new ATOM 0 HH11 ARG A 16 -10.092 -1.955 -11.371 1.00 5.86 H new ATOM 0 HH12 ARG A 16 -10.764 -3.528 -10.927 1.00 5.86 H new ATOM 0 HH21 ARG A 16 -13.669 -2.181 -9.412 1.00 5.66 H new ATOM 0 HH22 ARG A 16 -12.784 -3.654 -9.821 1.00 5.66 H new ATOM 268 N LYS A 17 -10.024 5.112 -8.194 1.00 0.45 N ATOM 269 CA LYS A 17 -9.452 5.982 -7.169 1.00 0.48 C ATOM 270 C LYS A 17 -10.065 5.628 -5.810 1.00 0.39 C ATOM 271 O LYS A 17 -11.138 6.124 -5.474 1.00 0.60 O ATOM 272 CB LYS A 17 -9.712 7.443 -7.583 1.00 0.75 C ATOM 273 CG LYS A 17 -9.046 8.487 -6.668 1.00 1.66 C ATOM 274 CD LYS A 17 -10.088 9.373 -5.970 1.00 2.73 C ATOM 275 CE LYS A 17 -9.533 10.691 -5.403 1.00 3.52 C ATOM 276 NZ LYS A 17 -8.377 10.509 -4.498 1.00 4.49 N ATOM 0 H LYS A 17 -10.947 4.749 -7.955 1.00 0.45 H new ATOM 0 HA LYS A 17 -8.375 5.845 -7.075 1.00 0.48 H new ATOM 0 HB2 LYS A 17 -9.354 7.589 -8.602 1.00 0.75 H new ATOM 0 HB3 LYS A 17 -10.788 7.620 -7.594 1.00 0.75 H new ATOM 0 HG2 LYS A 17 -8.438 7.980 -5.919 1.00 1.66 H new ATOM 0 HG3 LYS A 17 -8.373 9.111 -7.256 1.00 1.66 H new ATOM 0 HD2 LYS A 17 -10.882 9.604 -6.680 1.00 2.73 H new ATOM 0 HD3 LYS A 17 -10.542 8.806 -5.157 1.00 2.73 H new ATOM 0 HE2 LYS A 17 -9.237 11.336 -6.230 1.00 3.52 H new ATOM 0 HE3 LYS A 17 -10.327 11.207 -4.864 1.00 3.52 H new ATOM 0 HZ1 LYS A 17 -8.367 11.270 -3.790 1.00 4.49 H new ATOM 0 HZ2 LYS A 17 -8.454 9.590 -4.017 1.00 4.49 H new ATOM 0 HZ3 LYS A 17 -7.496 10.538 -5.050 1.00 4.49 H new ATOM 290 N ILE A 18 -9.405 4.745 -5.054 1.00 0.28 N ATOM 291 CA ILE A 18 -9.890 4.183 -3.799 1.00 0.26 C ATOM 292 C ILE A 18 -8.846 4.464 -2.706 1.00 0.24 C ATOM 293 O ILE A 18 -7.744 3.914 -2.778 1.00 0.25 O ATOM 294 CB ILE A 18 -10.121 2.666 -3.961 1.00 0.28 C ATOM 295 CG1 ILE A 18 -10.999 2.363 -5.191 1.00 0.34 C ATOM 296 CG2 ILE A 18 -10.760 2.094 -2.685 1.00 0.45 C ATOM 297 CD1 ILE A 18 -11.224 0.860 -5.385 1.00 0.59 C ATOM 0 H ILE A 18 -8.484 4.392 -5.313 1.00 0.28 H new ATOM 0 HA ILE A 18 -10.839 4.640 -3.519 1.00 0.26 H new ATOM 0 HB ILE A 18 -9.155 2.187 -4.119 1.00 0.28 H new ATOM 0 HG12 ILE A 18 -11.962 2.861 -5.080 1.00 0.34 H new ATOM 0 HG13 ILE A 18 -10.527 2.776 -6.083 1.00 0.34 H new ATOM 0 HG21 ILE A 18 -10.920 1.023 -2.807 1.00 0.45 H new ATOM 0 HG22 ILE A 18 -10.098 2.268 -1.837 1.00 0.45 H new ATOM 0 HG23 ILE A 18 -11.716 2.585 -2.505 1.00 0.45 H new ATOM 0 HD11 ILE A 18 -11.848 0.696 -6.264 1.00 0.59 H new ATOM 0 HD12 ILE A 18 -10.264 0.363 -5.524 1.00 0.59 H new ATOM 0 HD13 ILE A 18 -11.721 0.450 -4.506 1.00 0.59 H new ATOM 309 N PRO A 19 -9.145 5.297 -1.695 1.00 0.26 N ATOM 310 CA PRO A 19 -8.169 5.658 -0.677 1.00 0.27 C ATOM 311 C PRO A 19 -7.712 4.403 0.070 1.00 0.25 C ATOM 312 O PRO A 19 -8.537 3.682 0.628 1.00 0.40 O ATOM 313 CB PRO A 19 -8.871 6.664 0.239 1.00 0.38 C ATOM 314 CG PRO A 19 -10.355 6.348 0.057 1.00 0.40 C ATOM 315 CD PRO A 19 -10.441 5.887 -1.397 1.00 0.35 C ATOM 0 HA PRO A 19 -7.268 6.104 -1.097 1.00 0.27 H new ATOM 0 HB2 PRO A 19 -8.561 6.544 1.277 1.00 0.38 H new ATOM 0 HB3 PRO A 19 -8.643 7.691 -0.045 1.00 0.38 H new ATOM 0 HG2 PRO A 19 -10.688 5.571 0.745 1.00 0.40 H new ATOM 0 HG3 PRO A 19 -10.978 7.224 0.239 1.00 0.40 H new ATOM 0 HD2 PRO A 19 -11.243 5.161 -1.532 1.00 0.35 H new ATOM 0 HD3 PRO A 19 -10.653 6.724 -2.062 1.00 0.35 H new ATOM 323 N SER A 20 -6.405 4.127 0.056 1.00 0.21 N ATOM 324 CA SER A 20 -5.794 3.007 0.759 1.00 0.23 C ATOM 325 C SER A 20 -4.495 3.494 1.402 1.00 0.21 C ATOM 326 O SER A 20 -4.079 4.637 1.209 1.00 0.18 O ATOM 327 CB SER A 20 -5.535 1.823 -0.199 1.00 0.29 C ATOM 328 OG SER A 20 -6.594 1.665 -1.120 1.00 0.44 O ATOM 0 H SER A 20 -5.730 4.693 -0.458 1.00 0.21 H new ATOM 0 HA SER A 20 -6.471 2.643 1.532 1.00 0.23 H new ATOM 0 HB2 SER A 20 -4.602 1.987 -0.739 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.412 0.906 0.378 1.00 0.29 H new ATOM 0 HG SER A 20 -6.401 0.910 -1.714 1.00 0.44 H new ATOM 334 N PHE A 21 -3.848 2.601 2.143 1.00 0.24 N ATOM 335 CA PHE A 21 -2.534 2.787 2.737 1.00 0.22 C ATOM 336 C PHE A 21 -1.646 1.640 2.269 1.00 0.22 C ATOM 337 O PHE A 21 -2.144 0.528 2.093 1.00 0.25 O ATOM 338 CB PHE A 21 -2.633 2.798 4.268 1.00 0.26 C ATOM 339 CG PHE A 21 -3.358 3.991 4.851 1.00 0.21 C ATOM 340 CD1 PHE A 21 -4.758 3.970 4.973 1.00 0.23 C ATOM 341 CD2 PHE A 21 -2.636 5.118 5.279 1.00 0.21 C ATOM 342 CE1 PHE A 21 -5.432 5.065 5.539 1.00 0.28 C ATOM 343 CE2 PHE A 21 -3.307 6.208 5.857 1.00 0.23 C ATOM 344 CZ PHE A 21 -4.706 6.183 5.986 1.00 0.28 C ATOM 0 H PHE A 21 -4.246 1.686 2.354 1.00 0.24 H new ATOM 0 HA PHE A 21 -2.112 3.743 2.428 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -3.141 1.889 4.591 1.00 0.26 H new ATOM 0 HB3 PHE A 21 -1.626 2.765 4.683 1.00 0.26 H new ATOM 0 HD1 PHE A 21 -5.316 3.111 4.631 1.00 0.23 H new ATOM 0 HD2 PHE A 21 -1.563 5.146 5.163 1.00 0.21 H new ATOM 0 HE1 PHE A 21 -6.508 5.048 5.631 1.00 0.28 H new ATOM 0 HE2 PHE A 21 -2.748 7.065 6.202 1.00 0.23 H new ATOM 0 HZ PHE A 21 -5.223 7.022 6.428 1.00 0.28 H new ATOM 354 N TYR A 22 -0.361 1.906 2.034 1.00 0.23 N ATOM 355 CA TYR A 22 0.643 0.922 1.666 1.00 0.25 C ATOM 356 C TYR A 22 1.909 1.240 2.456 1.00 0.24 C ATOM 357 O TYR A 22 2.017 2.330 3.020 1.00 0.25 O ATOM 358 CB TYR A 22 0.932 0.961 0.161 1.00 0.26 C ATOM 359 CG TYR A 22 1.813 2.098 -0.305 1.00 0.28 C ATOM 360 CD1 TYR A 22 1.368 3.424 -0.168 1.00 0.38 C ATOM 361 CD2 TYR A 22 3.089 1.838 -0.840 1.00 0.35 C ATOM 362 CE1 TYR A 22 2.162 4.484 -0.615 1.00 0.50 C ATOM 363 CE2 TYR A 22 3.890 2.902 -1.280 1.00 0.47 C ATOM 364 CZ TYR A 22 3.405 4.219 -1.203 1.00 0.53 C ATOM 365 OH TYR A 22 4.172 5.270 -1.604 1.00 0.68 O ATOM 0 H TYR A 22 0.018 2.851 2.099 1.00 0.23 H new ATOM 0 HA TYR A 22 0.283 -0.080 1.898 1.00 0.25 H new ATOM 0 HB2 TYR A 22 1.402 0.020 -0.125 1.00 0.26 H new ATOM 0 HB3 TYR A 22 -0.017 1.018 -0.372 1.00 0.26 H new ATOM 0 HD1 TYR A 22 0.408 3.625 0.285 1.00 0.38 H new ATOM 0 HD2 TYR A 22 3.450 0.823 -0.911 1.00 0.35 H new ATOM 0 HE1 TYR A 22 1.819 5.502 -0.507 1.00 0.50 H new ATOM 0 HE2 TYR A 22 4.876 2.710 -1.677 1.00 0.47 H new ATOM 0 HH TYR A 22 3.992 6.044 -1.031 1.00 0.68 H new ATOM 375 N TYR A 23 2.870 0.317 2.467 1.00 0.26 N ATOM 376 CA TYR A 23 4.158 0.517 3.106 1.00 0.27 C ATOM 377 C TYR A 23 5.202 0.848 2.041 1.00 0.29 C ATOM 378 O TYR A 23 5.604 -0.028 1.281 1.00 0.31 O ATOM 379 CB TYR A 23 4.530 -0.724 3.919 1.00 0.31 C ATOM 380 CG TYR A 23 5.704 -0.482 4.846 1.00 0.34 C ATOM 381 CD1 TYR A 23 7.015 -0.521 4.334 1.00 0.30 C ATOM 382 CD2 TYR A 23 5.508 -0.304 6.226 1.00 0.46 C ATOM 383 CE1 TYR A 23 8.111 -0.368 5.197 1.00 0.34 C ATOM 384 CE2 TYR A 23 6.603 -0.056 7.072 1.00 0.43 C ATOM 385 CZ TYR A 23 7.907 -0.108 6.559 1.00 0.38 C ATOM 386 OH TYR A 23 8.987 0.080 7.367 1.00 0.53 O ATOM 0 H TYR A 23 2.769 -0.598 2.027 1.00 0.26 H new ATOM 0 HA TYR A 23 4.113 1.356 3.800 1.00 0.27 H new ATOM 0 HB2 TYR A 23 3.668 -1.042 4.506 1.00 0.31 H new ATOM 0 HB3 TYR A 23 4.771 -1.541 3.239 1.00 0.31 H new ATOM 0 HD1 TYR A 23 7.177 -0.669 3.277 1.00 0.30 H new ATOM 0 HD2 TYR A 23 4.511 -0.358 6.639 1.00 0.46 H new ATOM 0 HE1 TYR A 23 9.116 -0.451 4.810 1.00 0.34 H new ATOM 0 HE2 TYR A 23 6.440 0.174 8.115 1.00 0.43 H new ATOM 0 HH TYR A 23 8.684 0.251 8.283 1.00 0.53 H new ATOM 396 N LYS A 24 5.669 2.097 1.971 1.00 0.31 N ATOM 397 CA LYS A 24 6.719 2.445 1.028 1.00 0.34 C ATOM 398 C LYS A 24 8.051 1.990 1.611 1.00 0.30 C ATOM 399 O LYS A 24 8.680 2.730 2.365 1.00 0.33 O ATOM 400 CB LYS A 24 6.685 3.945 0.716 1.00 0.43 C ATOM 401 CG LYS A 24 7.764 4.369 -0.296 1.00 0.47 C ATOM 402 CD LYS A 24 7.304 5.589 -1.102 1.00 1.13 C ATOM 403 CE LYS A 24 8.461 6.264 -1.850 1.00 1.34 C ATOM 404 NZ LYS A 24 7.992 7.408 -2.665 1.00 2.02 N ATOM 0 H LYS A 24 5.339 2.870 2.549 1.00 0.31 H new ATOM 0 HA LYS A 24 6.570 1.938 0.075 1.00 0.34 H new ATOM 0 HB2 LYS A 24 5.702 4.208 0.324 1.00 0.43 H new ATOM 0 HB3 LYS A 24 6.820 4.507 1.640 1.00 0.43 H new ATOM 0 HG2 LYS A 24 8.690 4.603 0.229 1.00 0.47 H new ATOM 0 HG3 LYS A 24 7.981 3.542 -0.972 1.00 0.47 H new ATOM 0 HD2 LYS A 24 6.542 5.282 -1.818 1.00 1.13 H new ATOM 0 HD3 LYS A 24 6.839 6.311 -0.431 1.00 1.13 H new ATOM 0 HE2 LYS A 24 9.206 6.609 -1.133 1.00 1.34 H new ATOM 0 HE3 LYS A 24 8.952 5.535 -2.494 1.00 1.34 H new ATOM 0 HZ1 LYS A 24 8.801 7.839 -3.156 1.00 2.02 H new ATOM 0 HZ2 LYS A 24 7.300 7.074 -3.366 1.00 2.02 H new ATOM 0 HZ3 LYS A 24 7.545 8.115 -2.047 1.00 2.02 H new ATOM 418 N TRP A 25 8.512 0.795 1.235 1.00 0.35 N ATOM 419 CA TRP A 25 9.784 0.256 1.706 1.00 0.33 C ATOM 420 C TRP A 25 10.931 1.225 1.450 1.00 0.34 C ATOM 421 O TRP A 25 11.842 1.363 2.258 1.00 0.37 O ATOM 422 CB TRP A 25 10.088 -1.084 1.041 1.00 0.38 C ATOM 423 CG TRP A 25 11.238 -1.801 1.678 1.00 0.42 C ATOM 424 CD1 TRP A 25 12.516 -1.799 1.238 1.00 0.53 C ATOM 425 CD2 TRP A 25 11.248 -2.538 2.936 1.00 0.48 C ATOM 426 NE1 TRP A 25 13.314 -2.483 2.132 1.00 0.61 N ATOM 427 CE2 TRP A 25 12.587 -2.946 3.209 1.00 0.61 C ATOM 428 CE3 TRP A 25 10.262 -2.906 3.874 1.00 0.53 C ATOM 429 CZ2 TRP A 25 12.930 -3.673 4.360 1.00 0.77 C ATOM 430 CZ3 TRP A 25 10.595 -3.619 5.040 1.00 0.73 C ATOM 431 CH2 TRP A 25 11.925 -4.007 5.282 1.00 0.83 C ATOM 0 H TRP A 25 8.013 0.176 0.596 1.00 0.35 H new ATOM 0 HA TRP A 25 9.690 0.108 2.782 1.00 0.33 H new ATOM 0 HB2 TRP A 25 9.201 -1.716 1.087 1.00 0.38 H new ATOM 0 HB3 TRP A 25 10.308 -0.919 -0.014 1.00 0.38 H new ATOM 0 HD1 TRP A 25 12.860 -1.333 0.326 1.00 0.53 H new ATOM 0 HE1 TRP A 25 14.316 -2.628 2.012 1.00 0.61 H new ATOM 0 HE3 TRP A 25 9.232 -2.636 3.694 1.00 0.53 H new ATOM 0 HZ2 TRP A 25 13.953 -3.971 4.534 1.00 0.77 H new ATOM 0 HZ3 TRP A 25 9.824 -3.870 5.754 1.00 0.73 H new ATOM 0 HH2 TRP A 25 12.173 -4.561 6.175 1.00 0.83 H new ATOM 442 N LYS A 26 10.867 1.915 0.313 1.00 0.38 N ATOM 443 CA LYS A 26 11.849 2.908 -0.084 1.00 0.43 C ATOM 444 C LYS A 26 11.951 4.054 0.944 1.00 0.45 C ATOM 445 O LYS A 26 13.003 4.674 1.056 1.00 0.61 O ATOM 446 CB LYS A 26 11.503 3.373 -1.512 1.00 0.58 C ATOM 447 CG LYS A 26 12.718 3.325 -2.454 1.00 1.18 C ATOM 448 CD LYS A 26 12.296 3.350 -3.935 1.00 2.01 C ATOM 449 CE LYS A 26 11.816 1.986 -4.470 1.00 3.70 C ATOM 450 NZ LYS A 26 12.927 1.034 -4.697 1.00 4.94 N ATOM 0 H LYS A 26 10.116 1.794 -0.366 1.00 0.38 H new ATOM 0 HA LYS A 26 12.850 2.476 -0.100 1.00 0.43 H new ATOM 0 HB2 LYS A 26 10.710 2.743 -1.914 1.00 0.58 H new ATOM 0 HB3 LYS A 26 11.115 4.391 -1.476 1.00 0.58 H new ATOM 0 HG2 LYS A 26 13.371 4.173 -2.248 1.00 1.18 H new ATOM 0 HG3 LYS A 26 13.296 2.422 -2.256 1.00 1.18 H new ATOM 0 HD2 LYS A 26 11.498 4.081 -4.063 1.00 2.01 H new ATOM 0 HD3 LYS A 26 13.139 3.690 -4.537 1.00 2.01 H new ATOM 0 HE2 LYS A 26 11.110 1.551 -3.762 1.00 3.70 H new ATOM 0 HE3 LYS A 26 11.277 2.137 -5.405 1.00 3.70 H new ATOM 0 HZ1 LYS A 26 12.546 0.135 -5.056 1.00 4.94 H new ATOM 0 HZ2 LYS A 26 13.589 1.432 -5.393 1.00 4.94 H new ATOM 0 HZ3 LYS A 26 13.428 0.865 -3.801 1.00 4.94 H new ATOM 464 N ALA A 27 10.874 4.322 1.695 1.00 0.40 N ATOM 465 CA ALA A 27 10.832 5.297 2.785 1.00 0.45 C ATOM 466 C ALA A 27 10.979 4.624 4.155 1.00 0.38 C ATOM 467 O ALA A 27 11.452 5.261 5.091 1.00 0.62 O ATOM 468 CB ALA A 27 9.512 6.072 2.731 1.00 0.54 C ATOM 0 H ALA A 27 9.981 3.849 1.553 1.00 0.40 H new ATOM 0 HA ALA A 27 11.672 5.980 2.656 1.00 0.45 H new ATOM 0 HB1 ALA A 27 9.483 6.798 3.544 1.00 0.54 H new ATOM 0 HB2 ALA A 27 9.435 6.593 1.777 1.00 0.54 H new ATOM 0 HB3 ALA A 27 8.678 5.378 2.834 1.00 0.54 H new ATOM 474 N LYS A 28 10.560 3.358 4.267 1.00 0.29 N ATOM 475 CA LYS A 28 10.499 2.547 5.479 1.00 0.33 C ATOM 476 C LYS A 28 9.336 2.986 6.375 1.00 0.29 C ATOM 477 O LYS A 28 9.469 3.012 7.597 1.00 0.44 O ATOM 478 CB LYS A 28 11.848 2.494 6.227 1.00 0.58 C ATOM 479 CG LYS A 28 12.963 1.890 5.360 1.00 1.01 C ATOM 480 CD LYS A 28 14.355 2.431 5.709 1.00 1.95 C ATOM 481 CE LYS A 28 14.545 3.836 5.110 1.00 3.77 C ATOM 482 NZ LYS A 28 15.916 4.353 5.299 1.00 4.56 N ATOM 0 H LYS A 28 10.232 2.840 3.452 1.00 0.29 H new ATOM 0 HA LYS A 28 10.299 1.519 5.175 1.00 0.33 H new ATOM 0 HB2 LYS A 28 12.132 3.501 6.534 1.00 0.58 H new ATOM 0 HB3 LYS A 28 11.736 1.903 7.136 1.00 0.58 H new ATOM 0 HG2 LYS A 28 12.961 0.806 5.478 1.00 1.01 H new ATOM 0 HG3 LYS A 28 12.752 2.097 4.311 1.00 1.01 H new ATOM 0 HD2 LYS A 28 14.477 2.470 6.791 1.00 1.95 H new ATOM 0 HD3 LYS A 28 15.122 1.758 5.326 1.00 1.95 H new ATOM 0 HE2 LYS A 28 14.315 3.807 4.045 1.00 3.77 H new ATOM 0 HE3 LYS A 28 13.835 4.523 5.571 1.00 3.77 H new ATOM 0 HZ1 LYS A 28 15.991 5.301 4.878 1.00 4.56 H new ATOM 0 HZ2 LYS A 28 16.129 4.408 6.315 1.00 4.56 H new ATOM 0 HZ3 LYS A 28 16.595 3.715 4.837 1.00 4.56 H new ATOM 496 N GLN A 29 8.171 3.288 5.784 1.00 0.25 N ATOM 497 CA GLN A 29 6.977 3.633 6.546 1.00 0.29 C ATOM 498 C GLN A 29 5.695 3.394 5.751 1.00 0.29 C ATOM 499 O GLN A 29 5.712 3.231 4.530 1.00 0.30 O ATOM 500 CB GLN A 29 7.028 5.094 7.032 1.00 0.38 C ATOM 501 CG GLN A 29 7.518 5.224 8.481 1.00 1.71 C ATOM 502 CD GLN A 29 6.980 6.501 9.113 1.00 1.92 C ATOM 503 OE1 GLN A 29 6.071 6.458 9.938 1.00 2.81 O ATOM 504 NE2 GLN A 29 7.508 7.650 8.704 1.00 1.59 N ATOM 0 H GLN A 29 8.037 3.298 4.773 1.00 0.25 H new ATOM 0 HA GLN A 29 6.962 2.972 7.413 1.00 0.29 H new ATOM 0 HB2 GLN A 29 7.686 5.666 6.378 1.00 0.38 H new ATOM 0 HB3 GLN A 29 6.034 5.534 6.949 1.00 0.38 H new ATOM 0 HG2 GLN A 29 7.193 4.360 9.060 1.00 1.71 H new ATOM 0 HG3 GLN A 29 8.608 5.231 8.503 1.00 1.71 H new ATOM 0 HE21 GLN A 29 8.262 7.649 8.017 1.00 1.59 H new ATOM 0 HE22 GLN A 29 7.159 8.533 9.077 1.00 1.59 H new ATOM 513 N CYS A 30 4.585 3.407 6.494 1.00 0.28 N ATOM 514 CA CYS A 30 3.219 3.338 5.999 1.00 0.25 C ATOM 515 C CYS A 30 2.780 4.720 5.543 1.00 0.29 C ATOM 516 O CYS A 30 3.007 5.685 6.270 1.00 0.34 O ATOM 517 CB CYS A 30 2.301 2.855 7.119 1.00 0.25 C ATOM 518 SG CYS A 30 2.630 1.180 7.679 1.00 0.26 S ATOM 0 H CYS A 30 4.624 3.469 7.511 1.00 0.28 H new ATOM 0 HA CYS A 30 3.166 2.644 5.160 1.00 0.25 H new ATOM 0 HB2 CYS A 30 2.395 3.533 7.967 1.00 0.25 H new ATOM 0 HB3 CYS A 30 1.268 2.914 6.776 1.00 0.25 H new ATOM 523 N LEU A 31 2.150 4.808 4.369 1.00 0.29 N ATOM 524 CA LEU A 31 1.711 6.050 3.744 1.00 0.28 C ATOM 525 C LEU A 31 0.326 5.843 3.120 1.00 0.24 C ATOM 526 O LEU A 31 0.044 4.732 2.661 1.00 0.27 O ATOM 527 CB LEU A 31 2.687 6.441 2.625 1.00 0.34 C ATOM 528 CG LEU A 31 4.160 6.592 3.034 1.00 0.38 C ATOM 529 CD1 LEU A 31 4.978 6.910 1.776 1.00 0.46 C ATOM 530 CD2 LEU A 31 4.383 7.718 4.044 1.00 0.39 C ATOM 0 H LEU A 31 1.925 3.985 3.811 1.00 0.29 H new ATOM 0 HA LEU A 31 1.675 6.834 4.501 1.00 0.28 H new ATOM 0 HB2 LEU A 31 2.625 5.690 1.838 1.00 0.34 H new ATOM 0 HB3 LEU A 31 2.353 7.384 2.192 1.00 0.34 H new ATOM 0 HG LEU A 31 4.469 5.658 3.504 1.00 0.38 H new ATOM 0 HD11 LEU A 31 6.029 7.022 2.044 1.00 0.46 H new ATOM 0 HD12 LEU A 31 4.871 6.097 1.057 1.00 0.46 H new ATOM 0 HD13 LEU A 31 4.616 7.837 1.332 1.00 0.46 H new ATOM 0 HD21 LEU A 31 5.442 7.777 4.295 1.00 0.39 H new ATOM 0 HD22 LEU A 31 4.060 8.665 3.611 1.00 0.39 H new ATOM 0 HD23 LEU A 31 3.806 7.516 4.947 1.00 0.39 H new ATOM 542 N PRO A 32 -0.527 6.884 3.082 1.00 0.22 N ATOM 543 CA PRO A 32 -1.787 6.882 2.349 1.00 0.20 C ATOM 544 C PRO A 32 -1.525 7.001 0.846 1.00 0.22 C ATOM 545 O PRO A 32 -0.451 7.451 0.442 1.00 0.30 O ATOM 546 CB PRO A 32 -2.539 8.121 2.841 1.00 0.22 C ATOM 547 CG PRO A 32 -1.406 9.102 3.144 1.00 0.32 C ATOM 548 CD PRO A 32 -0.296 8.195 3.674 1.00 0.26 C ATOM 0 HA PRO A 32 -2.350 5.963 2.512 1.00 0.20 H new ATOM 0 HB2 PRO A 32 -3.219 8.509 2.083 1.00 0.22 H new ATOM 0 HB3 PRO A 32 -3.137 7.907 3.727 1.00 0.22 H new ATOM 0 HG2 PRO A 32 -1.092 9.644 2.252 1.00 0.32 H new ATOM 0 HG3 PRO A 32 -1.704 9.847 3.881 1.00 0.32 H new ATOM 0 HD2 PRO A 32 0.686 8.579 3.398 1.00 0.26 H new ATOM 0 HD3 PRO A 32 -0.323 8.141 4.762 1.00 0.26 H new ATOM 556 N PHE A 33 -2.511 6.638 0.021 1.00 0.19 N ATOM 557 CA PHE A 33 -2.509 6.851 -1.421 1.00 0.20 C ATOM 558 C PHE A 33 -3.884 6.483 -1.981 1.00 0.18 C ATOM 559 O PHE A 33 -4.743 6.005 -1.243 1.00 0.21 O ATOM 560 CB PHE A 33 -1.408 6.028 -2.109 1.00 0.25 C ATOM 561 CG PHE A 33 -1.686 4.540 -2.193 1.00 0.24 C ATOM 562 CD1 PHE A 33 -1.851 3.772 -1.027 1.00 0.27 C ATOM 563 CD2 PHE A 33 -1.847 3.931 -3.448 1.00 0.37 C ATOM 564 CE1 PHE A 33 -2.098 2.396 -1.122 1.00 0.36 C ATOM 565 CE2 PHE A 33 -2.101 2.555 -3.541 1.00 0.46 C ATOM 566 CZ PHE A 33 -2.200 1.779 -2.373 1.00 0.45 C ATOM 0 H PHE A 33 -3.357 6.174 0.353 1.00 0.19 H new ATOM 0 HA PHE A 33 -2.299 7.902 -1.621 1.00 0.20 H new ATOM 0 HB2 PHE A 33 -1.262 6.414 -3.118 1.00 0.25 H new ATOM 0 HB3 PHE A 33 -0.472 6.179 -1.572 1.00 0.25 H new ATOM 0 HD1 PHE A 33 -1.787 4.243 -0.057 1.00 0.27 H new ATOM 0 HD2 PHE A 33 -1.775 4.526 -4.347 1.00 0.37 H new ATOM 0 HE1 PHE A 33 -2.210 1.808 -0.223 1.00 0.36 H new ATOM 0 HE2 PHE A 33 -2.220 2.092 -4.509 1.00 0.46 H new ATOM 0 HZ PHE A 33 -2.354 0.712 -2.441 1.00 0.45 H new ATOM 576 N ASP A 34 -4.080 6.674 -3.288 1.00 0.19 N ATOM 577 CA ASP A 34 -5.243 6.190 -4.004 1.00 0.21 C ATOM 578 C ASP A 34 -4.827 4.904 -4.700 1.00 0.25 C ATOM 579 O ASP A 34 -3.944 4.945 -5.555 1.00 0.36 O ATOM 580 CB ASP A 34 -5.648 7.216 -5.066 1.00 0.36 C ATOM 581 CG ASP A 34 -6.343 8.441 -4.506 1.00 0.79 C ATOM 582 OD1 ASP A 34 -7.310 8.295 -3.724 1.00 1.53 O ATOM 583 OD2 ASP A 34 -6.042 9.554 -4.994 1.00 2.27 O ATOM 0 H ASP A 34 -3.420 7.178 -3.880 1.00 0.19 H new ATOM 0 HA ASP A 34 -6.081 6.027 -3.326 1.00 0.21 H new ATOM 0 HB2 ASP A 34 -4.757 7.533 -5.609 1.00 0.36 H new ATOM 0 HB3 ASP A 34 -6.308 6.735 -5.788 1.00 0.36 H new ATOM 588 N TYR A 35 -5.446 3.771 -4.371 1.00 0.25 N ATOM 589 CA TYR A 35 -5.335 2.595 -5.216 1.00 0.23 C ATOM 590 C TYR A 35 -6.268 2.768 -6.407 1.00 0.26 C ATOM 591 O TYR A 35 -7.274 3.467 -6.308 1.00 0.32 O ATOM 592 CB TYR A 35 -5.700 1.331 -4.428 1.00 0.26 C ATOM 593 CG TYR A 35 -5.612 0.028 -5.219 1.00 0.24 C ATOM 594 CD1 TYR A 35 -4.577 -0.182 -6.142 1.00 0.38 C ATOM 595 CD2 TYR A 35 -6.556 -0.994 -5.023 1.00 0.28 C ATOM 596 CE1 TYR A 35 -4.484 -1.373 -6.873 1.00 0.38 C ATOM 597 CE2 TYR A 35 -6.379 -2.244 -5.646 1.00 0.34 C ATOM 598 CZ TYR A 35 -5.359 -2.425 -6.594 1.00 0.35 C ATOM 599 OH TYR A 35 -5.239 -3.607 -7.267 1.00 0.55 O ATOM 0 H TYR A 35 -6.020 3.648 -3.537 1.00 0.25 H new ATOM 0 HA TYR A 35 -4.308 2.485 -5.563 1.00 0.23 H new ATOM 0 HB2 TYR A 35 -5.041 1.258 -3.563 1.00 0.26 H new ATOM 0 HB3 TYR A 35 -6.716 1.439 -4.047 1.00 0.26 H new ATOM 0 HD1 TYR A 35 -3.837 0.590 -6.292 1.00 0.38 H new ATOM 0 HD2 TYR A 35 -7.417 -0.821 -4.395 1.00 0.28 H new ATOM 0 HE1 TYR A 35 -3.739 -1.477 -7.648 1.00 0.38 H new ATOM 0 HE2 TYR A 35 -7.031 -3.067 -5.394 1.00 0.34 H new ATOM 0 HH TYR A 35 -6.127 -4.001 -7.397 1.00 0.55 H new ATOM 609 N SER A 36 -5.964 2.096 -7.517 1.00 0.29 N ATOM 610 CA SER A 36 -6.922 1.942 -8.581 1.00 0.37 C ATOM 611 C SER A 36 -7.910 0.831 -8.205 1.00 0.46 C ATOM 612 O SER A 36 -8.999 1.103 -7.709 1.00 0.97 O ATOM 613 CB SER A 36 -6.190 1.706 -9.902 1.00 0.41 C ATOM 614 OG SER A 36 -5.474 0.484 -9.921 1.00 0.40 O ATOM 0 H SER A 36 -5.061 1.655 -7.691 1.00 0.29 H new ATOM 0 HA SER A 36 -7.510 2.849 -8.722 1.00 0.37 H new ATOM 0 HB2 SER A 36 -6.912 1.712 -10.719 1.00 0.41 H new ATOM 0 HB3 SER A 36 -5.499 2.530 -10.082 1.00 0.41 H new ATOM 0 HG SER A 36 -4.636 0.588 -9.424 1.00 0.40 H new ATOM 620 N GLY A 37 -7.549 -0.429 -8.454 1.00 0.53 N ATOM 621 CA GLY A 37 -8.429 -1.564 -8.220 1.00 0.57 C ATOM 622 C GLY A 37 -7.813 -2.864 -8.729 1.00 0.59 C ATOM 623 O GLY A 37 -7.803 -3.871 -8.022 1.00 1.03 O ATOM 0 H GLY A 37 -6.634 -0.687 -8.825 1.00 0.53 H new ATOM 0 HA2 GLY A 37 -8.636 -1.651 -7.153 1.00 0.57 H new ATOM 0 HA3 GLY A 37 -9.384 -1.394 -8.717 1.00 0.57 H new ATOM 627 N CYS A 38 -7.269 -2.828 -9.948 1.00 0.54 N ATOM 628 CA CYS A 38 -6.550 -3.934 -10.564 1.00 0.55 C ATOM 629 C CYS A 38 -5.061 -3.611 -10.639 1.00 0.57 C ATOM 630 O CYS A 38 -4.664 -2.448 -10.655 1.00 1.15 O ATOM 631 CB CYS A 38 -7.101 -4.268 -11.955 1.00 1.03 C ATOM 632 SG CYS A 38 -6.922 -3.035 -13.271 1.00 1.61 S ATOM 0 H CYS A 38 -7.321 -2.003 -10.546 1.00 0.54 H new ATOM 0 HA CYS A 38 -6.694 -4.816 -9.940 1.00 0.55 H new ATOM 0 HB2 CYS A 38 -6.619 -5.186 -12.292 1.00 1.03 H new ATOM 0 HB3 CYS A 38 -8.163 -4.487 -11.848 1.00 1.03 H new ATOM 637 N GLY A 39 -4.246 -4.669 -10.669 1.00 0.57 N ATOM 638 CA GLY A 39 -2.799 -4.606 -10.794 1.00 0.74 C ATOM 639 C GLY A 39 -2.119 -3.788 -9.694 1.00 1.00 C ATOM 640 O GLY A 39 -1.099 -3.151 -9.952 1.00 1.81 O ATOM 0 H GLY A 39 -4.595 -5.625 -10.604 1.00 0.57 H new ATOM 0 HA2 GLY A 39 -2.398 -5.619 -10.781 1.00 0.74 H new ATOM 0 HA3 GLY A 39 -2.546 -4.176 -11.763 1.00 0.74 H new ATOM 644 N GLY A 40 -2.634 -3.850 -8.463 1.00 0.65 N ATOM 645 CA GLY A 40 -1.884 -3.460 -7.281 1.00 0.67 C ATOM 646 C GLY A 40 -0.857 -4.542 -6.948 1.00 0.77 C ATOM 647 O GLY A 40 -0.111 -5.008 -7.814 1.00 1.44 O ATOM 0 H GLY A 40 -3.581 -4.172 -8.265 1.00 0.65 H new ATOM 0 HA2 GLY A 40 -1.382 -2.508 -7.454 1.00 0.67 H new ATOM 0 HA3 GLY A 40 -2.561 -3.315 -6.439 1.00 0.67 H new ATOM 651 N ASN A 41 -0.823 -4.922 -5.671 1.00 0.43 N ATOM 652 CA ASN A 41 -0.054 -5.999 -5.083 1.00 0.43 C ATOM 653 C ASN A 41 -0.558 -6.192 -3.647 1.00 0.41 C ATOM 654 O ASN A 41 -1.508 -5.515 -3.248 1.00 0.52 O ATOM 655 CB ASN A 41 1.422 -5.617 -5.106 1.00 0.45 C ATOM 656 CG ASN A 41 1.704 -4.336 -4.316 1.00 0.43 C ATOM 657 OD1 ASN A 41 1.002 -3.975 -3.379 1.00 0.43 O ATOM 658 ND2 ASN A 41 2.688 -3.576 -4.754 1.00 0.52 N ATOM 0 H ASN A 41 -1.383 -4.438 -4.969 1.00 0.43 H new ATOM 0 HA ASN A 41 -0.170 -6.931 -5.636 1.00 0.43 H new ATOM 0 HB2 ASN A 41 2.013 -6.434 -4.692 1.00 0.45 H new ATOM 0 HB3 ASN A 41 1.744 -5.483 -6.139 1.00 0.45 H new ATOM 0 HD21 ASN A 41 2.872 -2.675 -4.312 1.00 0.52 H new ATOM 0 HD22 ASN A 41 3.265 -3.888 -5.535 1.00 0.52 H new ATOM 665 N ALA A 42 0.128 -7.030 -2.856 1.00 0.41 N ATOM 666 CA ALA A 42 -0.279 -7.367 -1.488 1.00 0.40 C ATOM 667 C ALA A 42 0.088 -6.291 -0.460 1.00 0.37 C ATOM 668 O ALA A 42 -0.130 -6.479 0.733 1.00 0.56 O ATOM 669 CB ALA A 42 0.329 -8.723 -1.107 1.00 0.49 C ATOM 0 H ALA A 42 0.986 -7.495 -3.152 1.00 0.41 H new ATOM 0 HA ALA A 42 -1.367 -7.424 -1.472 1.00 0.40 H new ATOM 0 HB1 ALA A 42 0.032 -8.982 -0.091 1.00 0.49 H new ATOM 0 HB2 ALA A 42 -0.028 -9.488 -1.796 1.00 0.49 H new ATOM 0 HB3 ALA A 42 1.416 -8.663 -1.163 1.00 0.49 H new ATOM 675 N ASN A 43 0.633 -5.158 -0.906 1.00 0.39 N ATOM 676 CA ASN A 43 0.994 -4.045 -0.051 1.00 0.38 C ATOM 677 C ASN A 43 -0.189 -3.076 0.004 1.00 0.38 C ATOM 678 O ASN A 43 -0.148 -2.013 -0.617 1.00 0.49 O ATOM 679 CB ASN A 43 2.270 -3.381 -0.604 1.00 0.43 C ATOM 680 CG ASN A 43 2.968 -2.545 0.458 1.00 0.37 C ATOM 681 OD1 ASN A 43 2.412 -2.278 1.519 1.00 0.38 O ATOM 682 ND2 ASN A 43 4.186 -2.098 0.183 1.00 0.35 N ATOM 0 H ASN A 43 0.836 -4.993 -1.892 1.00 0.39 H new ATOM 0 HA ASN A 43 1.210 -4.375 0.965 1.00 0.38 H new ATOM 0 HB2 ASN A 43 2.952 -4.149 -0.970 1.00 0.43 H new ATOM 0 HB3 ASN A 43 2.014 -2.750 -1.455 1.00 0.43 H new ATOM 0 HD21 ASN A 43 4.682 -1.519 0.861 1.00 0.35 H new ATOM 0 HD22 ASN A 43 4.627 -2.334 -0.706 1.00 0.35 H new ATOM 689 N ARG A 44 -1.279 -3.462 0.676 1.00 0.32 N ATOM 690 CA ARG A 44 -2.474 -2.625 0.756 1.00 0.32 C ATOM 691 C ARG A 44 -3.244 -2.847 2.056 1.00 0.28 C ATOM 692 O ARG A 44 -3.425 -3.982 2.489 1.00 0.43 O ATOM 693 CB ARG A 44 -3.364 -2.869 -0.470 1.00 0.53 C ATOM 694 CG ARG A 44 -3.745 -1.548 -1.146 1.00 0.31 C ATOM 695 CD ARG A 44 -3.934 -1.709 -2.653 1.00 0.42 C ATOM 696 NE ARG A 44 -2.720 -2.281 -3.283 1.00 1.39 N ATOM 697 CZ ARG A 44 -1.860 -1.632 -4.076 1.00 3.03 C ATOM 698 NH1 ARG A 44 -2.173 -0.462 -4.608 1.00 3.97 N ATOM 699 NH2 ARG A 44 -0.669 -2.141 -4.374 1.00 4.01 N ATOM 0 H ARG A 44 -1.355 -4.350 1.172 1.00 0.32 H new ATOM 0 HA ARG A 44 -2.157 -1.582 0.759 1.00 0.32 H new ATOM 0 HB2 ARG A 44 -2.841 -3.508 -1.182 1.00 0.53 H new ATOM 0 HB3 ARG A 44 -4.267 -3.400 -0.168 1.00 0.53 H new ATOM 0 HG2 ARG A 44 -4.666 -1.167 -0.704 1.00 0.31 H new ATOM 0 HG3 ARG A 44 -2.969 -0.806 -0.955 1.00 0.31 H new ATOM 0 HD2 ARG A 44 -4.789 -2.356 -2.849 1.00 0.42 H new ATOM 0 HD3 ARG A 44 -4.158 -0.741 -3.100 1.00 0.42 H new ATOM 0 HE ARG A 44 -2.521 -3.263 -3.094 1.00 1.39 H new ATOM 0 HH11 ARG A 44 -3.082 -0.041 -4.416 1.00 3.97 H new ATOM 0 HH12 ARG A 44 -1.505 0.019 -5.210 1.00 3.97 H new ATOM 0 HH21 ARG A 44 -0.392 -3.047 -3.996 1.00 4.01 H new ATOM 0 HH22 ARG A 44 -0.032 -1.626 -4.981 1.00 4.01 H new ATOM 713 N PHE A 45 -3.689 -1.739 2.649 1.00 0.24 N ATOM 714 CA PHE A 45 -4.253 -1.640 3.982 1.00 0.24 C ATOM 715 C PHE A 45 -5.321 -0.554 3.947 1.00 0.23 C ATOM 716 O PHE A 45 -5.130 0.460 3.277 1.00 0.20 O ATOM 717 CB PHE A 45 -3.112 -1.266 4.925 1.00 0.33 C ATOM 718 CG PHE A 45 -1.935 -2.229 4.899 1.00 0.42 C ATOM 719 CD1 PHE A 45 -2.037 -3.504 5.484 1.00 0.53 C ATOM 720 CD2 PHE A 45 -0.731 -1.852 4.275 1.00 0.49 C ATOM 721 CE1 PHE A 45 -0.894 -4.313 5.614 1.00 0.66 C ATOM 722 CE2 PHE A 45 0.410 -2.663 4.391 1.00 0.67 C ATOM 723 CZ PHE A 45 0.341 -3.866 5.111 1.00 0.76 C ATOM 0 H PHE A 45 -3.661 -0.835 2.177 1.00 0.24 H new ATOM 0 HA PHE A 45 -4.708 -2.571 4.321 1.00 0.24 H new ATOM 0 HB2 PHE A 45 -2.756 -0.269 4.667 1.00 0.33 H new ATOM 0 HB3 PHE A 45 -3.500 -1.213 5.942 1.00 0.33 H new ATOM 0 HD1 PHE A 45 -2.994 -3.862 5.834 1.00 0.53 H new ATOM 0 HD2 PHE A 45 -0.684 -0.936 3.705 1.00 0.49 H new ATOM 0 HE1 PHE A 45 -0.964 -5.275 6.099 1.00 0.66 H new ATOM 0 HE2 PHE A 45 1.338 -2.362 3.927 1.00 0.67 H new ATOM 0 HZ PHE A 45 1.235 -4.448 5.279 1.00 0.76 H new ATOM 733 N LYS A 46 -6.436 -0.752 4.653 1.00 0.34 N ATOM 734 CA LYS A 46 -7.461 0.274 4.769 1.00 0.36 C ATOM 735 C LYS A 46 -7.103 1.266 5.882 1.00 0.36 C ATOM 736 O LYS A 46 -7.615 2.384 5.859 1.00 0.41 O ATOM 737 CB LYS A 46 -8.866 -0.330 4.940 1.00 0.39 C ATOM 738 CG LYS A 46 -8.923 -1.318 6.104 1.00 2.20 C ATOM 739 CD LYS A 46 -10.338 -1.548 6.640 1.00 3.07 C ATOM 740 CE LYS A 46 -10.349 -2.666 7.697 1.00 4.82 C ATOM 741 NZ LYS A 46 -9.390 -2.434 8.802 1.00 6.49 N ATOM 0 H LYS A 46 -6.648 -1.616 5.152 1.00 0.34 H new ATOM 0 HA LYS A 46 -7.492 0.831 3.833 1.00 0.36 H new ATOM 0 HB2 LYS A 46 -9.587 0.470 5.107 1.00 0.39 H new ATOM 0 HB3 LYS A 46 -9.158 -0.836 4.020 1.00 0.39 H new ATOM 0 HG2 LYS A 46 -8.506 -2.272 5.781 1.00 2.20 H new ATOM 0 HG3 LYS A 46 -8.292 -0.951 6.913 1.00 2.20 H new ATOM 0 HD2 LYS A 46 -10.720 -0.625 7.077 1.00 3.07 H new ATOM 0 HD3 LYS A 46 -11.004 -1.812 5.819 1.00 3.07 H new ATOM 0 HE2 LYS A 46 -11.354 -2.757 8.110 1.00 4.82 H new ATOM 0 HE3 LYS A 46 -10.115 -3.615 7.215 1.00 4.82 H new ATOM 0 HZ1 LYS A 46 -9.550 -3.135 9.553 1.00 6.49 H new ATOM 0 HZ2 LYS A 46 -8.418 -2.526 8.443 1.00 6.49 H new ATOM 0 HZ3 LYS A 46 -9.528 -1.477 9.186 1.00 6.49 H new ATOM 755 N THR A 47 -6.245 0.891 6.844 1.00 0.37 N ATOM 756 CA THR A 47 -5.806 1.839 7.868 1.00 0.34 C ATOM 757 C THR A 47 -4.290 1.971 7.854 1.00 0.29 C ATOM 758 O THR A 47 -3.566 1.094 7.379 1.00 0.37 O ATOM 759 CB THR A 47 -6.332 1.468 9.266 1.00 0.45 C ATOM 760 OG1 THR A 47 -5.797 0.241 9.709 1.00 0.62 O ATOM 761 CG2 THR A 47 -7.861 1.416 9.309 1.00 0.57 C ATOM 0 H THR A 47 -5.850 -0.045 6.930 1.00 0.37 H new ATOM 0 HA THR A 47 -6.235 2.811 7.627 1.00 0.34 H new ATOM 0 HB THR A 47 -6.001 2.258 9.940 1.00 0.45 H new ATOM 0 HG1 THR A 47 -6.322 -0.498 9.337 1.00 0.62 H new ATOM 0 HG21 THR A 47 -8.188 1.151 10.314 1.00 0.57 H new ATOM 0 HG22 THR A 47 -8.266 2.392 9.042 1.00 0.57 H new ATOM 0 HG23 THR A 47 -8.220 0.668 8.602 1.00 0.57 H new ATOM 769 N ILE A 48 -3.817 3.075 8.424 1.00 0.31 N ATOM 770 CA ILE A 48 -2.417 3.221 8.758 1.00 0.29 C ATOM 771 C ILE A 48 -2.071 2.265 9.890 1.00 0.31 C ATOM 772 O ILE A 48 -0.986 1.706 9.874 1.00 0.31 O ATOM 773 CB ILE A 48 -2.104 4.690 9.107 1.00 0.32 C ATOM 774 CG1 ILE A 48 -0.601 4.993 9.059 1.00 0.53 C ATOM 775 CG2 ILE A 48 -2.586 5.041 10.512 1.00 0.35 C ATOM 776 CD1 ILE A 48 -0.126 5.249 7.636 1.00 1.22 C ATOM 0 H ILE A 48 -4.392 3.883 8.663 1.00 0.31 H new ATOM 0 HA ILE A 48 -1.795 2.962 7.901 1.00 0.29 H new ATOM 0 HB ILE A 48 -2.626 5.284 8.357 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -0.385 5.864 9.677 1.00 0.53 H new ATOM 0 HG13 ILE A 48 -0.047 4.156 9.483 1.00 0.53 H new ATOM 0 HG21 ILE A 48 -2.350 6.083 10.728 1.00 0.35 H new ATOM 0 HG22 ILE A 48 -3.664 4.892 10.575 1.00 0.35 H new ATOM 0 HG23 ILE A 48 -2.088 4.399 11.238 1.00 0.35 H new ATOM 0 HD11 ILE A 48 0.943 5.460 7.642 1.00 1.22 H new ATOM 0 HD12 ILE A 48 -0.319 4.368 7.024 1.00 1.22 H new ATOM 0 HD13 ILE A 48 -0.662 6.103 7.222 1.00 1.22 H new ATOM 788 N GLU A 49 -2.970 2.062 10.859 1.00 0.35 N ATOM 789 CA GLU A 49 -2.663 1.214 11.998 1.00 0.38 C ATOM 790 C GLU A 49 -2.448 -0.219 11.553 1.00 0.38 C ATOM 791 O GLU A 49 -1.502 -0.847 12.012 1.00 0.40 O ATOM 792 CB GLU A 49 -3.760 1.288 13.075 1.00 0.40 C ATOM 793 CG GLU A 49 -3.375 2.241 14.214 1.00 1.95 C ATOM 794 CD GLU A 49 -3.034 3.624 13.683 1.00 3.05 C ATOM 795 OE1 GLU A 49 -3.965 4.247 13.129 1.00 3.58 O ATOM 796 OE2 GLU A 49 -1.846 4.003 13.800 1.00 4.26 O ATOM 0 H GLU A 49 -3.904 2.472 10.871 1.00 0.35 H new ATOM 0 HA GLU A 49 -1.740 1.584 12.444 1.00 0.38 H new ATOM 0 HB2 GLU A 49 -4.693 1.622 12.621 1.00 0.40 H new ATOM 0 HB3 GLU A 49 -3.940 0.292 13.479 1.00 0.40 H new ATOM 0 HG2 GLU A 49 -4.199 2.314 14.924 1.00 1.95 H new ATOM 0 HG3 GLU A 49 -2.521 1.836 14.757 1.00 1.95 H new ATOM 803 N GLU A 50 -3.298 -0.756 10.680 1.00 0.39 N ATOM 804 CA GLU A 50 -3.126 -2.144 10.284 1.00 0.48 C ATOM 805 C GLU A 50 -1.783 -2.295 9.554 1.00 0.40 C ATOM 806 O GLU A 50 -1.008 -3.195 9.874 1.00 0.46 O ATOM 807 CB GLU A 50 -4.373 -2.663 9.554 1.00 0.70 C ATOM 808 CG GLU A 50 -4.539 -2.123 8.140 1.00 1.99 C ATOM 809 CD GLU A 50 -5.971 -2.267 7.661 1.00 2.93 C ATOM 810 OE1 GLU A 50 -6.866 -1.845 8.426 1.00 3.68 O ATOM 811 OE2 GLU A 50 -6.169 -2.694 6.505 1.00 3.93 O ATOM 0 H GLU A 50 -4.084 -0.269 10.249 1.00 0.39 H new ATOM 0 HA GLU A 50 -3.054 -2.805 11.148 1.00 0.48 H new ATOM 0 HB2 GLU A 50 -4.329 -3.751 9.512 1.00 0.70 H new ATOM 0 HB3 GLU A 50 -5.256 -2.402 10.137 1.00 0.70 H new ATOM 0 HG2 GLU A 50 -4.248 -1.073 8.113 1.00 1.99 H new ATOM 0 HG3 GLU A 50 -3.871 -2.657 7.464 1.00 1.99 H new ATOM 818 N CYS A 51 -1.450 -1.354 8.659 1.00 0.32 N ATOM 819 CA CYS A 51 -0.129 -1.313 8.035 1.00 0.30 C ATOM 820 C CYS A 51 0.984 -1.260 9.082 1.00 0.28 C ATOM 821 O CYS A 51 1.875 -2.114 9.095 1.00 0.30 O ATOM 822 CB CYS A 51 -0.009 -0.134 7.063 1.00 0.28 C ATOM 823 SG CYS A 51 1.613 0.015 6.294 1.00 0.28 S ATOM 0 H CYS A 51 -2.081 -0.613 8.354 1.00 0.32 H new ATOM 0 HA CYS A 51 -0.013 -2.236 7.467 1.00 0.30 H new ATOM 0 HB2 CYS A 51 -0.762 -0.241 6.282 1.00 0.28 H new ATOM 0 HB3 CYS A 51 -0.233 0.789 7.597 1.00 0.28 H new ATOM 828 N ARG A 52 0.940 -0.256 9.965 1.00 0.27 N ATOM 829 CA ARG A 52 1.989 -0.029 10.942 1.00 0.31 C ATOM 830 C ARG A 52 2.152 -1.273 11.805 1.00 0.37 C ATOM 831 O ARG A 52 3.264 -1.737 11.994 1.00 0.40 O ATOM 832 CB ARG A 52 1.663 1.249 11.728 1.00 0.45 C ATOM 833 CG ARG A 52 2.884 1.829 12.456 1.00 0.69 C ATOM 834 CD ARG A 52 2.624 3.283 12.875 1.00 0.85 C ATOM 835 NE ARG A 52 2.539 4.178 11.703 1.00 1.46 N ATOM 836 CZ ARG A 52 2.301 5.499 11.752 1.00 2.56 C ATOM 837 NH1 ARG A 52 2.057 6.087 12.927 1.00 2.99 N ATOM 838 NH2 ARG A 52 2.313 6.225 10.627 1.00 3.69 N ATOM 0 H ARG A 52 0.174 0.416 10.015 1.00 0.27 H new ATOM 0 HA ARG A 52 2.957 0.136 10.468 1.00 0.31 H new ATOM 0 HB2 ARG A 52 1.264 1.998 11.044 1.00 0.45 H new ATOM 0 HB3 ARG A 52 0.881 1.033 12.456 1.00 0.45 H new ATOM 0 HG2 ARG A 52 3.110 1.226 13.336 1.00 0.69 H new ATOM 0 HG3 ARG A 52 3.757 1.783 11.806 1.00 0.69 H new ATOM 0 HD2 ARG A 52 1.696 3.338 13.444 1.00 0.85 H new ATOM 0 HD3 ARG A 52 3.423 3.621 13.535 1.00 0.85 H new ATOM 0 HE ARG A 52 2.672 3.759 10.782 1.00 1.46 H new ATOM 0 HH11 ARG A 52 2.052 5.533 13.783 1.00 2.99 H new ATOM 0 HH12 ARG A 52 1.876 7.090 12.968 1.00 2.99 H new ATOM 0 HH21 ARG A 52 2.503 5.775 9.732 1.00 3.69 H new ATOM 0 HH22 ARG A 52 2.132 7.228 10.665 1.00 3.69 H new ATOM 852 N ARG A 53 1.054 -1.856 12.269 1.00 0.44 N ATOM 853 CA ARG A 53 1.075 -3.021 13.140 1.00 0.53 C ATOM 854 C ARG A 53 1.446 -4.295 12.370 1.00 0.48 C ATOM 855 O ARG A 53 1.889 -5.259 12.988 1.00 0.57 O ATOM 856 CB ARG A 53 -0.275 -3.149 13.858 1.00 0.81 C ATOM 857 CG ARG A 53 -0.617 -1.918 14.721 1.00 2.63 C ATOM 858 CD ARG A 53 0.130 -1.870 16.062 1.00 3.20 C ATOM 859 NE ARG A 53 -0.314 -2.928 16.983 1.00 3.07 N ATOM 860 CZ ARG A 53 -1.464 -2.912 17.678 1.00 3.66 C ATOM 861 NH1 ARG A 53 -2.313 -1.884 17.544 1.00 4.47 N ATOM 862 NH2 ARG A 53 -1.764 -3.923 18.501 1.00 4.30 N ATOM 0 H ARG A 53 0.114 -1.528 12.048 1.00 0.44 H new ATOM 0 HA ARG A 53 1.852 -2.886 13.893 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -1.061 -3.297 13.118 1.00 0.81 H new ATOM 0 HB3 ARG A 53 -0.261 -4.037 14.490 1.00 0.81 H new ATOM 0 HG2 ARG A 53 -0.387 -1.015 14.156 1.00 2.63 H new ATOM 0 HG3 ARG A 53 -1.690 -1.908 14.914 1.00 2.63 H new ATOM 0 HD2 ARG A 53 1.200 -1.972 15.884 1.00 3.20 H new ATOM 0 HD3 ARG A 53 -0.025 -0.897 16.528 1.00 3.20 H new ATOM 0 HE ARG A 53 0.298 -3.735 17.103 1.00 3.07 H new ATOM 0 HH11 ARG A 53 -2.086 -1.114 16.915 1.00 4.47 H new ATOM 0 HH12 ARG A 53 -3.186 -1.871 18.071 1.00 4.47 H new ATOM 0 HH21 ARG A 53 -1.120 -4.707 18.602 1.00 4.30 H new ATOM 0 HH22 ARG A 53 -2.637 -3.910 19.028 1.00 4.30 H new ATOM 876 N THR A 54 1.271 -4.327 11.043 1.00 0.45 N ATOM 877 CA THR A 54 1.755 -5.437 10.236 1.00 0.48 C ATOM 878 C THR A 54 3.279 -5.393 10.142 1.00 0.46 C ATOM 879 O THR A 54 3.942 -6.384 10.440 1.00 0.62 O ATOM 880 CB THR A 54 1.103 -5.429 8.843 1.00 0.49 C ATOM 881 OG1 THR A 54 -0.281 -5.650 8.987 1.00 0.52 O ATOM 882 CG2 THR A 54 1.661 -6.537 7.944 1.00 0.59 C ATOM 0 H THR A 54 0.798 -3.595 10.513 1.00 0.45 H new ATOM 0 HA THR A 54 1.472 -6.372 10.720 1.00 0.48 H new ATOM 0 HB THR A 54 1.315 -4.463 8.384 1.00 0.49 H new ATOM 0 HG1 THR A 54 -0.696 -4.866 9.403 1.00 0.52 H new ATOM 0 HG21 THR A 54 1.173 -6.495 6.970 1.00 0.59 H new ATOM 0 HG22 THR A 54 2.735 -6.398 7.819 1.00 0.59 H new ATOM 0 HG23 THR A 54 1.472 -7.507 8.403 1.00 0.59 H new ATOM 890 N CYS A 55 3.839 -4.281 9.649 1.00 0.32 N ATOM 891 CA CYS A 55 5.261 -4.260 9.305 1.00 0.38 C ATOM 892 C CYS A 55 6.146 -3.741 10.434 1.00 0.36 C ATOM 893 O CYS A 55 7.288 -4.187 10.559 1.00 0.41 O ATOM 894 CB CYS A 55 5.541 -3.510 8.004 1.00 0.46 C ATOM 895 SG CYS A 55 4.950 -4.362 6.523 1.00 1.81 S ATOM 0 H CYS A 55 3.342 -3.406 9.483 1.00 0.32 H new ATOM 0 HA CYS A 55 5.528 -5.305 9.147 1.00 0.38 H new ATOM 0 HB2 CYS A 55 5.074 -2.526 8.056 1.00 0.46 H new ATOM 0 HB3 CYS A 55 6.615 -3.348 7.914 1.00 0.46 H new ATOM 900 N VAL A 56 5.639 -2.783 11.208 1.00 0.40 N ATOM 901 CA VAL A 56 6.298 -2.158 12.346 1.00 0.37 C ATOM 902 C VAL A 56 5.701 -2.769 13.624 1.00 0.50 C ATOM 903 O VAL A 56 4.745 -3.542 13.571 1.00 0.73 O ATOM 904 CB VAL A 56 6.120 -0.618 12.271 1.00 0.34 C ATOM 905 CG1 VAL A 56 7.093 0.153 13.176 1.00 0.48 C ATOM 906 CG2 VAL A 56 6.304 -0.101 10.836 1.00 0.36 C ATOM 0 H VAL A 56 4.706 -2.404 11.046 1.00 0.40 H new ATOM 0 HA VAL A 56 7.372 -2.344 12.344 1.00 0.37 H new ATOM 0 HB VAL A 56 5.103 -0.438 12.619 1.00 0.34 H new ATOM 0 HG11 VAL A 56 6.914 1.223 13.075 1.00 0.48 H new ATOM 0 HG12 VAL A 56 6.938 -0.144 14.213 1.00 0.48 H new ATOM 0 HG13 VAL A 56 8.118 -0.072 12.883 1.00 0.48 H new ATOM 0 HG21 VAL A 56 6.173 0.981 10.819 1.00 0.36 H new ATOM 0 HG22 VAL A 56 7.305 -0.350 10.485 1.00 0.36 H new ATOM 0 HG23 VAL A 56 5.565 -0.566 10.184 1.00 0.36 H new ATOM 916 N GLY A 57 6.277 -2.446 14.775 1.00 0.64 N ATOM 917 CA GLY A 57 5.918 -2.974 16.073 1.00 1.00 C ATOM 918 C GLY A 57 7.151 -2.808 16.954 1.00 2.91 C ATOM 919 O GLY A 57 8.092 -2.158 16.491 1.00 4.17 O ATOM 0 H GLY A 57 7.044 -1.775 14.824 1.00 0.64 H new ATOM 0 HA2 GLY A 57 5.066 -2.437 16.490 1.00 1.00 H new ATOM 0 HA3 GLY A 57 5.629 -4.023 16.001 1.00 1.00 H new TER 923 GLY A 57