USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 301 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 8 GLN : amide:sc= -0.496 X(o=-0.5,f=0) USER MOD Single : A 9 THR OG1 : rot -11:sc= 0.334 USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0388 (180deg=-0.244) USER MOD Single : A 12 GLN : amide:sc= -0.0828 K(o=-0.083,f=-0.61) USER MOD Single : A 14 MET CE :methyl 180:sc= -5.55! (180deg=-5.55!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -114:sc= -0.242 (180deg=-1.61!) USER MOD Single : A 29 GLN : amide:sc= -8.8! C(o=-8.8!,f=-3.9!) USER MOD Single : A 30 THR OG1 : rot -93:sc= -1.72! USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -12.1! C(o=-12!,f=-6.1!) USER MOD Single : A 39 SER OG : rot 78:sc= 0.193 USER MOD ----------------------------------------------------------------- ATOM 45 N PHE A 5 -6.920 0.580 -0.609 1.00 0.30 N ATOM 46 CA PHE A 5 -6.054 1.478 -1.363 1.00 0.28 C ATOM 47 C PHE A 5 -6.524 2.958 -1.362 1.00 0.40 C ATOM 48 O PHE A 5 -6.496 3.620 -2.404 1.00 0.56 O ATOM 49 CB PHE A 5 -6.207 1.043 -2.771 1.00 0.41 C ATOM 50 CG PHE A 5 -6.275 -0.415 -2.919 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.371 -1.162 -2.266 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.264 -1.047 -3.656 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.407 -2.466 -2.299 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.295 -2.426 -3.701 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.339 -3.127 -2.993 1.00 0.41 C ATOM 0 HA PHE A 5 -5.054 1.435 -0.931 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -7.112 1.487 -3.186 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.369 1.423 -3.355 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.594 -0.671 -1.699 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -8.002 -0.467 -4.189 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.664 -3.026 -1.751 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -8.048 -2.944 -4.276 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.344 -4.207 -3.000 1.00 0.41 H new ATOM 65 N PRO A 6 -6.951 3.488 -0.227 1.00 0.47 N ATOM 66 CA PRO A 6 -7.276 4.882 -0.055 1.00 0.61 C ATOM 67 C PRO A 6 -6.046 5.734 0.129 1.00 0.46 C ATOM 68 O PRO A 6 -4.955 5.231 0.393 1.00 0.48 O ATOM 69 CB PRO A 6 -8.120 4.885 1.200 1.00 0.79 C ATOM 70 CG PRO A 6 -7.632 3.759 1.952 1.00 0.74 C ATOM 71 CD PRO A 6 -7.284 2.737 0.930 1.00 0.64 C ATOM 0 HA PRO A 6 -7.781 5.300 -0.926 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -8.005 5.816 1.756 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.180 4.781 0.968 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.763 4.031 2.551 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.390 3.386 2.641 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.447 2.119 1.256 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.121 2.065 0.740 1.00 0.64 H new ATOM 79 N GLU A 7 -6.247 7.026 0.005 1.00 0.39 N ATOM 80 CA GLU A 7 -5.184 8.000 0.111 1.00 0.36 C ATOM 81 C GLU A 7 -4.433 7.877 1.433 1.00 0.32 C ATOM 82 O GLU A 7 -3.286 8.293 1.530 1.00 0.38 O ATOM 83 CB GLU A 7 -5.760 9.403 -0.044 1.00 0.54 C ATOM 84 CG GLU A 7 -6.569 9.592 -1.316 1.00 0.88 C ATOM 85 CD GLU A 7 -5.775 9.278 -2.568 1.00 1.77 C ATOM 86 OE1 GLU A 7 -4.918 10.103 -2.962 1.00 2.36 O ATOM 87 OE2 GLU A 7 -6.001 8.204 -3.162 1.00 2.46 O ATOM 0 H GLU A 7 -7.164 7.435 -0.174 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.467 7.808 -0.688 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.393 9.624 0.815 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -4.944 10.125 -0.032 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -7.450 8.951 -1.280 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -6.925 10.621 -1.365 1.00 0.88 H new ATOM 94 N GLN A 8 -5.079 7.323 2.453 1.00 0.40 N ATOM 95 CA GLN A 8 -4.389 7.011 3.699 1.00 0.58 C ATOM 96 C GLN A 8 -3.175 6.118 3.433 1.00 0.56 C ATOM 97 O GLN A 8 -2.033 6.540 3.589 1.00 0.60 O ATOM 98 CB GLN A 8 -5.342 6.311 4.669 1.00 0.78 C ATOM 99 CG GLN A 8 -4.652 5.775 5.910 1.00 1.62 C ATOM 100 CD GLN A 8 -5.613 5.251 6.964 1.00 1.94 C ATOM 101 OE1 GLN A 8 -5.321 5.298 8.159 1.00 2.74 O ATOM 102 NE2 GLN A 8 -6.759 4.744 6.542 1.00 1.96 N ATOM 0 H GLN A 8 -6.070 7.083 2.443 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.047 7.945 4.144 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -6.122 7.011 4.969 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.835 5.488 4.152 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -3.972 4.974 5.620 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -4.043 6.566 6.347 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -6.970 4.720 5.544 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -7.432 4.377 7.214 1.00 1.96 H new ATOM 111 N THR A 9 -3.439 4.907 2.969 1.00 0.57 N ATOM 112 CA THR A 9 -2.416 3.940 2.702 1.00 0.61 C ATOM 113 C THR A 9 -1.550 4.382 1.551 1.00 0.45 C ATOM 114 O THR A 9 -0.338 4.181 1.543 1.00 0.45 O ATOM 115 CB THR A 9 -3.052 2.577 2.408 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.021 2.695 1.362 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.720 2.016 3.649 1.00 0.91 C ATOM 0 H THR A 9 -4.383 4.576 2.769 1.00 0.57 H new ATOM 0 HA THR A 9 -1.781 3.850 3.583 1.00 0.61 H new ATOM 0 HB THR A 9 -2.259 1.898 2.093 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.199 3.643 1.187 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.165 1.048 3.417 1.00 0.91 H new ATOM 0 HG22 THR A 9 -2.978 1.895 4.438 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.498 2.702 3.985 1.00 0.91 H new ATOM 125 N ILE A 10 -2.198 5.021 0.610 1.00 0.35 N ATOM 126 CA ILE A 10 -1.542 5.630 -0.519 1.00 0.29 C ATOM 127 C ILE A 10 -0.436 6.526 -0.027 1.00 0.19 C ATOM 128 O ILE A 10 0.723 6.292 -0.303 1.00 0.20 O ATOM 129 CB ILE A 10 -2.545 6.486 -1.333 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.464 5.614 -2.179 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.820 7.478 -2.213 1.00 0.57 C ATOM 132 CD1 ILE A 10 -2.762 4.948 -3.329 1.00 0.94 C ATOM 0 H ILE A 10 -3.212 5.134 0.607 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.141 4.841 -1.156 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.157 7.034 -0.617 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -3.913 4.849 -1.545 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.279 6.226 -2.566 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.547 8.066 -2.774 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.217 8.141 -1.593 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.173 6.943 -2.908 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -3.475 4.343 -3.889 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -2.337 5.708 -3.985 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -1.965 4.310 -2.948 1.00 0.94 H new ATOM 144 N LYS A 11 -0.788 7.488 0.775 1.00 0.24 N ATOM 145 CA LYS A 11 0.167 8.478 1.199 1.00 0.32 C ATOM 146 C LYS A 11 1.190 7.929 2.159 1.00 0.34 C ATOM 147 O LYS A 11 2.302 8.408 2.168 1.00 0.38 O ATOM 148 CB LYS A 11 -0.536 9.703 1.744 1.00 0.47 C ATOM 149 CG LYS A 11 -1.343 10.404 0.670 1.00 0.54 C ATOM 150 CD LYS A 11 -2.200 11.524 1.237 1.00 0.72 C ATOM 151 CE LYS A 11 -1.357 12.631 1.855 1.00 1.43 C ATOM 152 NZ LYS A 11 -0.401 13.224 0.881 1.00 2.14 N ATOM 0 H LYS A 11 -1.728 7.611 1.150 1.00 0.24 H new ATOM 0 HA LYS A 11 0.730 8.783 0.317 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -1.194 9.412 2.563 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.200 10.393 2.156 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.668 10.811 -0.083 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -1.982 9.679 0.166 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.822 11.941 0.445 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -2.874 11.118 1.991 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -2.013 13.413 2.239 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -0.805 12.232 2.706 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -0.010 14.105 1.271 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 0.372 12.552 0.701 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -0.896 13.429 -0.010 1.00 2.14 H new ATOM 166 N GLN A 12 0.822 6.956 2.978 1.00 0.37 N ATOM 167 CA GLN A 12 1.742 6.307 3.849 1.00 0.44 C ATOM 168 C GLN A 12 2.843 5.564 3.074 1.00 0.35 C ATOM 169 O GLN A 12 4.024 5.544 3.456 1.00 0.37 O ATOM 170 CB GLN A 12 0.909 5.366 4.695 1.00 0.55 C ATOM 171 CG GLN A 12 0.647 5.913 6.073 1.00 0.70 C ATOM 172 CD GLN A 12 -0.216 7.160 6.084 1.00 1.45 C ATOM 173 OE1 GLN A 12 -1.442 7.092 6.180 1.00 1.98 O ATOM 174 NE2 GLN A 12 0.424 8.314 6.006 1.00 2.14 N ATOM 0 H GLN A 12 -0.133 6.605 3.044 1.00 0.37 H new ATOM 0 HA GLN A 12 2.276 7.028 4.469 1.00 0.44 H new ATOM 0 HB2 GLN A 12 -0.041 5.177 4.195 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.421 4.407 4.779 1.00 0.55 H new ATOM 0 HG2 GLN A 12 0.163 5.143 6.673 1.00 0.70 H new ATOM 0 HG3 GLN A 12 1.600 6.138 6.551 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.441 8.329 5.927 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -0.099 9.190 6.024 1.00 2.14 H new ATOM 183 N LEU A 13 2.474 4.997 1.952 1.00 0.30 N ATOM 184 CA LEU A 13 3.384 4.186 1.194 1.00 0.30 C ATOM 185 C LEU A 13 4.096 5.027 0.169 1.00 0.24 C ATOM 186 O LEU A 13 5.285 4.856 -0.076 1.00 0.29 O ATOM 187 CB LEU A 13 2.619 3.057 0.569 1.00 0.39 C ATOM 188 CG LEU A 13 1.878 2.236 1.603 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.145 1.082 0.966 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.826 1.735 2.679 1.00 0.53 C ATOM 0 H LEU A 13 1.543 5.085 1.545 1.00 0.30 H new ATOM 0 HA LEU A 13 4.150 3.762 1.844 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.908 3.457 -0.154 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.306 2.414 0.019 1.00 0.39 H new ATOM 0 HG LEU A 13 1.139 2.887 2.070 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.624 0.513 1.736 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.422 1.464 0.245 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.859 0.434 0.457 1.00 0.60 H new ATOM 0 HD21 LEU A 13 2.269 1.148 3.410 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.596 1.112 2.224 1.00 0.53 H new ATOM 0 HD23 LEU A 13 3.294 2.585 3.176 1.00 0.53 H new ATOM 202 N MET A 14 3.364 5.955 -0.416 1.00 0.21 N ATOM 203 CA MET A 14 3.962 6.999 -1.198 1.00 0.28 C ATOM 204 C MET A 14 4.938 7.780 -0.342 1.00 0.26 C ATOM 205 O MET A 14 5.932 8.324 -0.821 1.00 0.34 O ATOM 206 CB MET A 14 2.864 7.895 -1.698 1.00 0.38 C ATOM 207 CG MET A 14 2.002 7.240 -2.738 1.00 0.47 C ATOM 208 SD MET A 14 2.653 5.685 -3.342 1.00 1.34 S ATOM 209 CE MET A 14 1.595 4.533 -2.495 1.00 1.48 C ATOM 0 H MET A 14 2.347 6.000 -0.359 1.00 0.21 H new ATOM 0 HA MET A 14 4.509 6.581 -2.043 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.241 8.201 -0.858 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.303 8.801 -2.116 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.010 7.070 -2.320 1.00 0.47 H new ATOM 0 HG3 MET A 14 1.880 7.923 -3.579 1.00 0.47 H new ATOM 0 HE1 MET A 14 1.874 3.515 -2.767 1.00 1.48 H new ATOM 0 HE2 MET A 14 1.703 4.664 -1.418 1.00 1.48 H new ATOM 0 HE3 MET A 14 0.559 4.713 -2.780 1.00 1.48 H new ATOM 219 N ASP A 15 4.618 7.822 0.936 1.00 0.24 N ATOM 220 CA ASP A 15 5.480 8.394 1.956 1.00 0.32 C ATOM 221 C ASP A 15 6.814 7.672 2.023 1.00 0.28 C ATOM 222 O ASP A 15 7.840 8.300 2.278 1.00 0.34 O ATOM 223 CB ASP A 15 4.783 8.337 3.312 1.00 0.40 C ATOM 224 CG ASP A 15 5.643 8.816 4.461 1.00 0.57 C ATOM 225 OD1 ASP A 15 6.083 9.986 4.439 1.00 0.78 O ATOM 226 OD2 ASP A 15 5.858 8.032 5.406 1.00 0.68 O ATOM 0 H ASP A 15 3.740 7.455 1.302 1.00 0.24 H new ATOM 0 HA ASP A 15 5.677 9.433 1.691 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.878 8.943 3.271 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.471 7.311 3.507 1.00 0.40 H new ATOM 231 N LEU A 16 6.838 6.354 1.797 1.00 0.23 N ATOM 232 CA LEU A 16 8.105 5.667 1.769 1.00 0.25 C ATOM 233 C LEU A 16 8.842 5.953 0.456 1.00 0.21 C ATOM 234 O LEU A 16 10.002 5.577 0.287 1.00 0.27 O ATOM 235 CB LEU A 16 7.872 4.188 1.923 1.00 0.36 C ATOM 236 CG LEU A 16 6.817 3.804 2.939 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.462 2.349 2.799 1.00 1.38 C ATOM 238 CD2 LEU A 16 7.270 4.126 4.352 1.00 1.24 C ATOM 0 H LEU A 16 6.017 5.770 1.637 1.00 0.23 H new ATOM 0 HA LEU A 16 8.724 6.025 2.592 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.586 3.779 0.954 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.813 3.715 2.204 1.00 0.36 H new ATOM 0 HG LEU A 16 5.922 4.395 2.743 1.00 0.46 H new ATOM 0 HD11 LEU A 16 5.703 2.087 3.536 1.00 1.38 H new ATOM 0 HD12 LEU A 16 6.075 2.164 1.797 1.00 1.38 H new ATOM 0 HD13 LEU A 16 7.351 1.740 2.963 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.491 3.839 5.058 1.00 1.24 H new ATOM 0 HD22 LEU A 16 8.184 3.575 4.576 1.00 1.24 H new ATOM 0 HD23 LEU A 16 7.461 5.196 4.438 1.00 1.24 H new ATOM 250 N GLY A 17 8.150 6.616 -0.468 1.00 0.20 N ATOM 251 CA GLY A 17 8.745 6.994 -1.737 1.00 0.22 C ATOM 252 C GLY A 17 8.301 6.103 -2.881 1.00 0.18 C ATOM 253 O GLY A 17 9.022 5.945 -3.866 1.00 0.32 O ATOM 0 H GLY A 17 7.177 6.900 -0.357 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.482 8.027 -1.963 1.00 0.22 H new ATOM 0 HA3 GLY A 17 9.831 6.953 -1.651 1.00 0.22 H new ATOM 257 N PHE A 18 7.123 5.505 -2.752 1.00 0.15 N ATOM 258 CA PHE A 18 6.638 4.558 -3.740 1.00 0.14 C ATOM 259 C PHE A 18 5.605 5.160 -4.670 1.00 0.17 C ATOM 260 O PHE A 18 5.191 6.304 -4.496 1.00 0.28 O ATOM 261 CB PHE A 18 6.074 3.387 -2.983 1.00 0.19 C ATOM 262 CG PHE A 18 7.141 2.755 -2.235 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.343 2.392 -2.818 1.00 0.30 C ATOM 264 CD2 PHE A 18 6.962 2.596 -0.935 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.334 1.854 -2.039 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.910 2.090 -0.164 1.00 0.36 C ATOM 267 CZ PHE A 18 9.103 1.709 -0.692 1.00 0.41 C ATOM 0 H PHE A 18 6.487 5.662 -1.970 1.00 0.15 H new ATOM 0 HA PHE A 18 7.459 4.250 -4.387 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.285 3.719 -2.308 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.623 2.674 -3.673 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.498 2.532 -3.878 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.020 2.886 -0.492 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.275 1.551 -2.474 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.734 1.978 0.896 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.868 1.293 -0.054 1.00 0.41 H new ATOM 277 N PRO A 19 5.247 4.418 -5.723 1.00 0.16 N ATOM 278 CA PRO A 19 4.122 4.729 -6.588 1.00 0.20 C ATOM 279 C PRO A 19 2.804 4.259 -6.003 1.00 0.19 C ATOM 280 O PRO A 19 2.758 3.396 -5.126 1.00 0.23 O ATOM 281 CB PRO A 19 4.437 3.918 -7.818 1.00 0.28 C ATOM 282 CG PRO A 19 4.984 2.694 -7.250 1.00 0.27 C ATOM 283 CD PRO A 19 5.905 3.176 -6.159 1.00 0.20 C ATOM 0 HA PRO A 19 4.007 5.800 -6.754 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.547 3.726 -8.418 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.155 4.422 -8.465 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.197 2.052 -6.853 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.522 2.113 -7.999 1.00 0.27 H new ATOM 0 HD2 PRO A 19 5.988 2.453 -5.348 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.914 3.358 -6.529 1.00 0.20 H new ATOM 291 N ARG A 20 1.742 4.780 -6.557 1.00 0.20 N ATOM 292 CA ARG A 20 0.392 4.431 -6.157 1.00 0.18 C ATOM 293 C ARG A 20 0.139 2.963 -6.424 1.00 0.16 C ATOM 294 O ARG A 20 -0.554 2.274 -5.675 1.00 0.15 O ATOM 295 CB ARG A 20 -0.591 5.272 -6.953 1.00 0.21 C ATOM 296 CG ARG A 20 -2.017 4.832 -6.780 1.00 0.25 C ATOM 297 CD ARG A 20 -2.992 5.812 -7.402 1.00 0.40 C ATOM 298 NE ARG A 20 -4.348 5.625 -6.888 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.405 5.342 -7.645 1.00 1.08 C ATOM 300 NH1 ARG A 20 -5.286 5.247 -8.963 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.589 5.166 -7.076 1.00 1.25 N ATOM 0 H ARG A 20 1.783 5.468 -7.309 1.00 0.20 H new ATOM 0 HA ARG A 20 0.265 4.623 -5.092 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.499 6.314 -6.648 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.328 5.225 -8.010 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.151 3.850 -7.233 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.237 4.726 -5.718 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.663 6.831 -7.199 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.993 5.687 -8.485 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.493 5.718 -5.883 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -4.378 5.391 -9.405 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -6.102 5.030 -9.534 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.686 5.248 -6.064 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.404 4.949 -7.650 1.00 1.25 H new ATOM 315 N ASP A 21 0.718 2.521 -7.515 1.00 0.19 N ATOM 316 CA ASP A 21 0.693 1.124 -7.926 1.00 0.21 C ATOM 317 C ASP A 21 1.194 0.226 -6.799 1.00 0.19 C ATOM 318 O ASP A 21 0.714 -0.893 -6.621 1.00 0.21 O ATOM 319 CB ASP A 21 1.573 0.931 -9.167 1.00 0.30 C ATOM 320 CG ASP A 21 1.277 1.940 -10.259 1.00 1.14 C ATOM 321 OD1 ASP A 21 1.516 3.148 -10.052 1.00 2.00 O ATOM 322 OD2 ASP A 21 0.785 1.531 -11.335 1.00 1.22 O ATOM 0 H ASP A 21 1.230 3.126 -8.157 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.335 0.850 -8.163 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.621 1.011 -8.879 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.425 -0.075 -9.559 1.00 0.30 H new ATOM 327 N ALA A 22 2.146 0.738 -6.020 1.00 0.19 N ATOM 328 CA ALA A 22 2.725 -0.019 -4.920 1.00 0.19 C ATOM 329 C ALA A 22 1.720 -0.204 -3.791 1.00 0.16 C ATOM 330 O ALA A 22 1.757 -1.215 -3.090 1.00 0.18 O ATOM 331 CB ALA A 22 3.984 0.652 -4.397 1.00 0.22 C ATOM 0 H ALA A 22 2.531 1.676 -6.134 1.00 0.19 H new ATOM 0 HA ALA A 22 2.993 -1.002 -5.306 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.395 0.065 -3.576 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.720 0.720 -5.198 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.742 1.653 -4.041 1.00 0.22 H new ATOM 337 N VAL A 23 0.811 0.761 -3.617 1.00 0.14 N ATOM 338 CA VAL A 23 -0.241 0.610 -2.639 1.00 0.13 C ATOM 339 C VAL A 23 -1.104 -0.540 -3.083 1.00 0.12 C ATOM 340 O VAL A 23 -1.345 -1.477 -2.372 1.00 0.14 O ATOM 341 CB VAL A 23 -1.084 1.910 -2.467 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.456 1.791 -3.077 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.223 2.270 -1.017 1.00 0.14 C ATOM 0 H VAL A 23 0.792 1.638 -4.138 1.00 0.14 H new ATOM 0 HA VAL A 23 0.197 0.412 -1.661 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.543 2.696 -2.994 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -3.002 2.723 -2.930 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.363 1.589 -4.144 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.997 0.974 -2.599 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.815 3.180 -0.923 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.720 1.458 -0.486 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.235 2.434 -0.586 1.00 0.14 H new ATOM 353 N VAL A 24 -1.486 -0.500 -4.306 1.00 0.12 N ATOM 354 CA VAL A 24 -2.388 -1.488 -4.811 1.00 0.13 C ATOM 355 C VAL A 24 -1.806 -2.888 -4.750 1.00 0.15 C ATOM 356 O VAL A 24 -2.449 -3.779 -4.226 1.00 0.19 O ATOM 357 CB VAL A 24 -2.841 -1.131 -6.224 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.462 -2.334 -6.915 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.827 0.019 -6.157 1.00 0.20 C ATOM 0 H VAL A 24 -1.192 0.204 -4.983 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.263 -1.491 -4.161 1.00 0.13 H new ATOM 0 HB VAL A 24 -1.974 -0.827 -6.810 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -3.777 -2.054 -7.920 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.728 -3.138 -6.975 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.327 -2.674 -6.346 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.153 0.278 -7.164 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.690 -0.276 -5.560 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.347 0.883 -5.698 1.00 0.20 H new ATOM 369 N LYS A 25 -0.584 -3.073 -5.212 1.00 0.15 N ATOM 370 CA LYS A 25 0.015 -4.401 -5.216 1.00 0.17 C ATOM 371 C LYS A 25 0.058 -4.954 -3.798 1.00 0.17 C ATOM 372 O LYS A 25 -0.308 -6.107 -3.540 1.00 0.20 O ATOM 373 CB LYS A 25 1.433 -4.354 -5.800 1.00 0.22 C ATOM 374 CG LYS A 25 1.507 -3.878 -7.233 1.00 0.32 C ATOM 375 CD LYS A 25 0.926 -4.916 -8.145 1.00 1.06 C ATOM 376 CE LYS A 25 1.919 -6.033 -8.426 1.00 1.36 C ATOM 377 NZ LYS A 25 1.370 -7.043 -9.371 1.00 2.00 N ATOM 0 H LYS A 25 0.010 -2.333 -5.586 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.595 -5.054 -5.840 1.00 0.17 H new ATOM 0 HB2 LYS A 25 2.045 -3.698 -5.181 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.870 -5.350 -5.739 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.963 -2.940 -7.342 1.00 0.32 H new ATOM 0 HG3 LYS A 25 2.543 -3.680 -7.507 1.00 0.32 H new ATOM 0 HD2 LYS A 25 0.025 -5.334 -7.695 1.00 1.06 H new ATOM 0 HD3 LYS A 25 0.626 -4.450 -9.084 1.00 1.06 H new ATOM 0 HE2 LYS A 25 2.834 -5.609 -8.840 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.189 -6.522 -7.490 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 2.079 -7.786 -9.535 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 0.511 -7.467 -8.966 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 1.136 -6.583 -10.274 1.00 2.00 H new ATOM 391 N ALA A 26 0.439 -4.099 -2.864 1.00 0.18 N ATOM 392 CA ALA A 26 0.683 -4.536 -1.516 1.00 0.21 C ATOM 393 C ALA A 26 -0.606 -4.655 -0.760 1.00 0.18 C ATOM 394 O ALA A 26 -0.839 -5.632 -0.064 1.00 0.24 O ATOM 395 CB ALA A 26 1.624 -3.578 -0.825 1.00 0.26 C ATOM 0 H ALA A 26 0.584 -3.102 -3.022 1.00 0.18 H new ATOM 0 HA ALA A 26 1.149 -5.521 -1.544 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.803 -3.917 0.195 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.569 -3.542 -1.367 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.180 -2.583 -0.804 1.00 0.26 H new ATOM 401 N LEU A 27 -1.450 -3.662 -0.915 1.00 0.13 N ATOM 402 CA LEU A 27 -2.680 -3.589 -0.194 1.00 0.14 C ATOM 403 C LEU A 27 -3.635 -4.629 -0.754 1.00 0.14 C ATOM 404 O LEU A 27 -4.528 -5.079 -0.078 1.00 0.19 O ATOM 405 CB LEU A 27 -3.253 -2.173 -0.268 1.00 0.17 C ATOM 406 CG LEU A 27 -2.487 -1.065 0.457 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.802 -1.078 1.919 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.020 -1.212 0.278 1.00 0.70 C ATOM 0 H LEU A 27 -1.293 -2.881 -1.552 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.518 -3.807 0.862 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.331 -1.896 -1.319 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.267 -2.199 0.131 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.802 -0.117 0.021 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.248 -0.283 2.418 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.871 -0.920 2.062 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.517 -2.040 2.344 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.507 -0.408 0.806 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.699 -2.173 0.680 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.776 -1.163 -0.783 1.00 0.70 H new ATOM 420 N LYS A 28 -3.475 -4.980 -2.019 1.00 0.13 N ATOM 421 CA LYS A 28 -4.185 -6.133 -2.553 1.00 0.20 C ATOM 422 C LYS A 28 -3.828 -7.393 -1.773 1.00 0.27 C ATOM 423 O LYS A 28 -4.724 -8.103 -1.316 1.00 0.38 O ATOM 424 CB LYS A 28 -3.899 -6.363 -4.048 1.00 0.25 C ATOM 425 CG LYS A 28 -4.628 -5.441 -5.001 1.00 0.34 C ATOM 426 CD LYS A 28 -6.095 -5.669 -4.891 1.00 1.34 C ATOM 427 CE LYS A 28 -6.583 -6.837 -5.736 1.00 1.74 C ATOM 428 NZ LYS A 28 -6.502 -8.136 -5.013 1.00 2.53 N ATOM 0 H LYS A 28 -2.873 -4.496 -2.685 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.248 -5.918 -2.445 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.827 -6.256 -4.215 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -4.159 -7.392 -4.296 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -4.393 -4.402 -4.770 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -4.297 -5.623 -6.024 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -6.351 -5.852 -3.847 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -6.621 -4.764 -5.195 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -7.615 -6.657 -6.038 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.989 -6.895 -6.648 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -5.800 -8.748 -5.476 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -6.218 -7.967 -4.027 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -7.432 -8.602 -5.031 1.00 2.53 H new ATOM 442 N GLN A 29 -2.534 -7.677 -1.593 1.00 0.30 N ATOM 443 CA GLN A 29 -2.154 -8.919 -0.967 1.00 0.48 C ATOM 444 C GLN A 29 -2.289 -8.868 0.551 1.00 0.37 C ATOM 445 O GLN A 29 -2.499 -9.886 1.207 1.00 0.49 O ATOM 446 CB GLN A 29 -0.750 -9.260 -1.400 1.00 0.75 C ATOM 447 CG GLN A 29 0.312 -8.261 -1.032 1.00 0.84 C ATOM 448 CD GLN A 29 1.496 -8.342 -1.975 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.814 -9.407 -2.508 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.153 -7.221 -2.190 1.00 0.55 N ATOM 0 H GLN A 29 -1.760 -7.073 -1.868 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.835 -9.706 -1.290 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.481 -10.223 -0.967 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.745 -9.385 -2.483 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.108 -7.255 -1.057 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.645 -8.442 -0.010 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.858 -6.360 -1.729 1.00 0.55 H new ATOM 0 HE22 GLN A 29 2.957 -7.214 -2.817 1.00 0.55 H new ATOM 459 N THR A 30 -2.156 -7.681 1.097 1.00 0.26 N ATOM 460 CA THR A 30 -2.366 -7.456 2.523 1.00 0.27 C ATOM 461 C THR A 30 -3.828 -7.157 2.854 1.00 0.23 C ATOM 462 O THR A 30 -4.229 -7.142 4.019 1.00 0.31 O ATOM 463 CB THR A 30 -1.522 -6.276 3.009 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.834 -5.103 2.256 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.044 -6.585 2.885 1.00 0.33 C ATOM 0 H THR A 30 -1.901 -6.843 0.575 1.00 0.26 H new ATOM 0 HA THR A 30 -2.070 -8.377 3.025 1.00 0.27 H new ATOM 0 HB THR A 30 -1.755 -6.101 4.059 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.213 -5.023 1.502 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.537 -5.732 3.236 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.196 -7.461 3.488 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.200 -6.785 1.842 1.00 0.33 H new ATOM 473 N ASN A 31 -4.603 -6.927 1.807 1.00 0.19 N ATOM 474 CA ASN A 31 -5.981 -6.462 1.903 1.00 0.19 C ATOM 475 C ASN A 31 -6.088 -5.127 2.647 1.00 0.20 C ATOM 476 O ASN A 31 -6.778 -5.013 3.660 1.00 0.28 O ATOM 477 CB ASN A 31 -6.890 -7.515 2.533 1.00 0.26 C ATOM 478 CG ASN A 31 -8.331 -7.315 2.118 1.00 0.68 C ATOM 479 OD1 ASN A 31 -9.135 -6.730 2.841 1.00 1.38 O ATOM 480 ND2 ASN A 31 -8.654 -7.769 0.923 1.00 1.15 N ATOM 0 H ASN A 31 -4.287 -7.060 0.846 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.325 -6.294 0.882 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.558 -8.510 2.236 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -6.811 -7.464 3.619 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -9.601 -7.640 0.567 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -7.957 -8.249 0.354 1.00 1.15 H new ATOM 487 N GLY A 32 -5.401 -4.114 2.124 1.00 0.17 N ATOM 488 CA GLY A 32 -5.618 -2.764 2.554 1.00 0.21 C ATOM 489 C GLY A 32 -4.994 -2.352 3.893 1.00 0.21 C ATOM 490 O GLY A 32 -5.173 -1.204 4.302 1.00 0.33 O ATOM 0 H GLY A 32 -4.690 -4.219 1.400 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.235 -2.097 1.782 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.693 -2.596 2.615 1.00 0.21 H new ATOM 494 N ASN A 33 -4.280 -3.228 4.612 1.00 0.19 N ATOM 495 CA ASN A 33 -3.697 -2.792 5.862 1.00 0.23 C ATOM 496 C ASN A 33 -2.278 -2.235 5.655 1.00 0.21 C ATOM 497 O ASN A 33 -1.395 -2.894 5.110 1.00 0.30 O ATOM 498 CB ASN A 33 -3.814 -3.890 6.927 1.00 0.28 C ATOM 499 CG ASN A 33 -2.838 -5.041 6.836 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.541 -5.680 7.841 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.314 -5.300 5.667 1.00 0.38 N ATOM 0 H ASN A 33 -4.104 -4.199 4.355 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.267 -1.949 6.254 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.700 -3.426 7.906 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.824 -4.298 6.884 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.634 -6.054 5.569 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.585 -4.748 4.853 1.00 0.38 H new ATOM 508 N ALA A 34 -2.103 -0.981 6.069 1.00 0.20 N ATOM 509 CA ALA A 34 -0.978 -0.141 5.639 1.00 0.25 C ATOM 510 C ALA A 34 0.407 -0.606 6.072 1.00 0.23 C ATOM 511 O ALA A 34 1.347 -0.548 5.277 1.00 0.35 O ATOM 512 CB ALA A 34 -1.204 1.291 6.093 1.00 0.38 C ATOM 0 H ALA A 34 -2.739 -0.514 6.715 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.971 -0.222 4.552 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.367 1.911 5.772 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.126 1.671 5.653 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.281 1.320 7.180 1.00 0.38 H new ATOM 518 N GLU A 35 0.577 -1.027 7.308 1.00 0.24 N ATOM 519 CA GLU A 35 1.876 -1.376 7.772 1.00 0.26 C ATOM 520 C GLU A 35 2.380 -2.623 7.104 1.00 0.20 C ATOM 521 O GLU A 35 3.530 -2.722 6.660 1.00 0.19 O ATOM 522 CB GLU A 35 1.866 -1.499 9.269 1.00 0.39 C ATOM 523 CG GLU A 35 1.813 -0.172 9.945 1.00 0.69 C ATOM 524 CD GLU A 35 3.071 0.649 9.751 1.00 1.48 C ATOM 525 OE1 GLU A 35 3.182 1.349 8.726 1.00 1.82 O ATOM 526 OE2 GLU A 35 3.953 0.605 10.639 1.00 2.04 O ATOM 0 H GLU A 35 -0.170 -1.131 7.994 1.00 0.24 H new ATOM 0 HA GLU A 35 2.572 -0.581 7.503 1.00 0.26 H new ATOM 0 HB2 GLU A 35 1.007 -2.096 9.577 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.758 -2.034 9.593 1.00 0.39 H new ATOM 0 HG2 GLU A 35 0.959 0.388 9.564 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.646 -0.322 11.012 1.00 0.69 H new ATOM 533 N PHE A 36 1.473 -3.535 6.986 1.00 0.19 N ATOM 534 CA PHE A 36 1.711 -4.775 6.300 1.00 0.21 C ATOM 535 C PHE A 36 1.937 -4.504 4.834 1.00 0.21 C ATOM 536 O PHE A 36 2.646 -5.235 4.149 1.00 0.30 O ATOM 537 CB PHE A 36 0.502 -5.673 6.505 1.00 0.26 C ATOM 538 CG PHE A 36 0.523 -6.370 7.825 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.766 -5.641 8.967 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.307 -7.732 7.937 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.798 -6.226 10.182 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.336 -8.343 9.179 1.00 0.56 C ATOM 543 CZ PHE A 36 0.584 -7.584 10.308 1.00 0.57 C ATOM 0 H PHE A 36 0.531 -3.445 7.366 1.00 0.19 H new ATOM 0 HA PHE A 36 2.599 -5.270 6.694 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.407 -5.076 6.428 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.465 -6.415 5.707 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.935 -4.577 8.888 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.115 -8.321 7.052 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.992 -5.629 11.061 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.166 -9.406 9.266 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.610 -8.050 11.282 1.00 0.57 H new ATOM 553 N ALA A 37 1.347 -3.420 4.372 1.00 0.27 N ATOM 554 CA ALA A 37 1.412 -3.040 2.989 1.00 0.40 C ATOM 555 C ALA A 37 2.809 -2.621 2.610 1.00 0.29 C ATOM 556 O ALA A 37 3.352 -3.068 1.619 1.00 0.28 O ATOM 557 CB ALA A 37 0.461 -1.904 2.772 1.00 0.64 C ATOM 0 H ALA A 37 0.808 -2.779 4.955 1.00 0.27 H new ATOM 0 HA ALA A 37 1.140 -3.891 2.364 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.493 -1.597 1.726 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.550 -2.222 3.026 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.747 -1.064 3.405 1.00 0.64 H new ATOM 563 N ALA A 38 3.367 -1.747 3.411 1.00 0.29 N ATOM 564 CA ALA A 38 4.709 -1.261 3.217 1.00 0.29 C ATOM 565 C ALA A 38 5.676 -2.411 3.152 1.00 0.19 C ATOM 566 O ALA A 38 6.466 -2.509 2.228 1.00 0.19 O ATOM 567 CB ALA A 38 5.096 -0.334 4.346 1.00 0.40 C ATOM 0 H ALA A 38 2.897 -1.350 4.224 1.00 0.29 H new ATOM 0 HA ALA A 38 4.746 -0.713 2.276 1.00 0.29 H new ATOM 0 HB1 ALA A 38 6.112 0.027 4.188 1.00 0.40 H new ATOM 0 HB2 ALA A 38 4.410 0.513 4.373 1.00 0.40 H new ATOM 0 HB3 ALA A 38 5.045 -0.872 5.292 1.00 0.40 H new ATOM 573 N SER A 39 5.540 -3.330 4.087 1.00 0.17 N ATOM 574 CA SER A 39 6.490 -4.404 4.234 1.00 0.25 C ATOM 575 C SER A 39 6.340 -5.333 3.056 1.00 0.29 C ATOM 576 O SER A 39 7.274 -6.029 2.653 1.00 0.38 O ATOM 577 CB SER A 39 6.230 -5.153 5.542 1.00 0.34 C ATOM 578 OG SER A 39 6.261 -4.271 6.652 1.00 0.38 O ATOM 0 H SER A 39 4.773 -3.350 4.759 1.00 0.17 H new ATOM 0 HA SER A 39 7.506 -4.009 4.265 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.260 -5.648 5.494 1.00 0.34 H new ATOM 0 HB3 SER A 39 6.980 -5.933 5.673 1.00 0.34 H new ATOM 0 HG SER A 39 5.417 -3.776 6.700 1.00 0.38 H new ATOM 584 N LEU A 40 5.145 -5.312 2.490 1.00 0.29 N ATOM 585 CA LEU A 40 4.830 -6.122 1.384 1.00 0.39 C ATOM 586 C LEU A 40 5.300 -5.454 0.115 1.00 0.40 C ATOM 587 O LEU A 40 5.893 -6.089 -0.738 1.00 0.56 O ATOM 588 CB LEU A 40 3.333 -6.329 1.363 1.00 0.45 C ATOM 589 CG LEU A 40 2.878 -7.791 1.425 1.00 0.48 C ATOM 590 CD1 LEU A 40 3.670 -8.653 0.458 1.00 0.84 C ATOM 591 CD2 LEU A 40 3.020 -8.326 2.840 1.00 1.12 C ATOM 0 H LEU A 40 4.378 -4.719 2.807 1.00 0.29 H new ATOM 0 HA LEU A 40 5.329 -7.088 1.459 1.00 0.39 H new ATOM 0 HB2 LEU A 40 2.896 -5.793 2.205 1.00 0.45 H new ATOM 0 HB3 LEU A 40 2.932 -5.878 0.455 1.00 0.45 H new ATOM 0 HG LEU A 40 1.829 -7.830 1.133 1.00 0.48 H new ATOM 0 HD11 LEU A 40 3.325 -9.685 0.524 1.00 0.84 H new ATOM 0 HD12 LEU A 40 3.525 -8.287 -0.558 1.00 0.84 H new ATOM 0 HD13 LEU A 40 4.729 -8.607 0.713 1.00 0.84 H new ATOM 0 HD21 LEU A 40 2.693 -9.365 2.870 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.063 -8.264 3.149 1.00 1.12 H new ATOM 0 HD23 LEU A 40 2.405 -7.733 3.517 1.00 1.12 H new ATOM 603 N LEU A 41 5.079 -4.154 -0.005 1.00 0.29 N ATOM 604 CA LEU A 41 5.459 -3.472 -1.204 1.00 0.30 C ATOM 605 C LEU A 41 6.976 -3.410 -1.264 1.00 0.28 C ATOM 606 O LEU A 41 7.574 -3.337 -2.340 1.00 0.34 O ATOM 607 CB LEU A 41 4.746 -2.128 -1.299 1.00 0.31 C ATOM 608 CG LEU A 41 5.250 -1.015 -0.416 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.579 -0.548 -0.906 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.243 0.104 -0.389 1.00 0.43 C ATOM 0 H LEU A 41 4.644 -3.569 0.709 1.00 0.29 H new ATOM 0 HA LEU A 41 5.138 -4.012 -2.095 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.801 -1.789 -2.334 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.692 -2.288 -1.072 1.00 0.31 H new ATOM 0 HG LEU A 41 5.378 -1.377 0.604 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.941 0.257 -0.266 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.287 -1.376 -0.883 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.482 -0.182 -1.928 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.609 0.908 0.250 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.094 0.483 -1.400 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.296 -0.268 0.003 1.00 0.43 H new ATOM 622 N PHE A 42 7.574 -3.422 -0.067 1.00 0.25 N ATOM 623 CA PHE A 42 9.013 -3.386 0.120 1.00 0.27 C ATOM 624 C PHE A 42 9.715 -4.476 -0.691 1.00 0.34 C ATOM 625 O PHE A 42 10.930 -4.424 -0.888 1.00 0.41 O ATOM 626 CB PHE A 42 9.354 -3.552 1.591 1.00 0.22 C ATOM 627 CG PHE A 42 9.865 -2.297 2.153 1.00 0.20 C ATOM 628 CD1 PHE A 42 8.970 -1.310 2.360 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.202 -2.081 2.432 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.352 -0.103 2.841 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.613 -0.859 2.930 1.00 0.31 C ATOM 632 CZ PHE A 42 10.679 0.140 3.135 1.00 0.32 C ATOM 0 H PHE A 42 7.054 -3.458 0.810 1.00 0.25 H new ATOM 0 HA PHE A 42 9.365 -2.417 -0.234 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.467 -3.867 2.141 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.099 -4.339 1.710 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.928 -1.485 2.138 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.924 -2.866 2.261 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.616 0.672 2.995 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.655 -0.686 3.157 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.985 1.101 3.521 1.00 0.32 H new