USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 131:sc= 1.24 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.02 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 171:sc= 1.1 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 130:sc= 0.923 USER MOD Single : A 1 MET CE :methyl 142:sc= -0.106 (180deg=-0.62) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.4 (180deg=2.06) USER MOD Single : A 2 GLN : amide:sc= -0.418 K(o=-0.42,f=-1.6) USER MOD Single : A 7 THR OG1 : rot -35:sc= 1.1 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 1.23 (180deg=0.464) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0403 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.0375 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 1.51 (180deg=0.969) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.39) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.037 X(o=-0.037,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.69 K(o=1.7,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000808) USER MOD Single : A 49 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.014) USER MOD Single : A 59 TYR OH : rot 90:sc= 0.0485 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.15) USER MOD Single : A 65 SER OG : rot 94:sc= 1.21 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.184 -7.581 -4.270 1.00 9.67 N ATOM 2 CA MET A 1 11.904 -7.315 -2.821 1.00 10.38 C ATOM 3 C MET A 1 10.490 -7.742 -2.390 1.00 9.62 C ATOM 4 O MET A 1 9.592 -7.298 -3.025 1.00 9.62 O ATOM 5 CB MET A 1 12.136 -5.811 -2.550 1.00 13.77 C ATOM 6 CG MET A 1 12.136 -5.332 -1.062 1.00 16.29 C ATOM 7 SD MET A 1 12.358 -3.514 -1.018 1.00 17.17 S ATOM 8 CE MET A 1 10.649 -3.077 -1.525 1.00 16.11 C ATOM 0 H1 MET A 1 13.172 -7.336 -4.483 1.00 9.67 H new ATOM 0 H2 MET A 1 12.025 -8.588 -4.475 1.00 9.67 H new ATOM 0 H3 MET A 1 11.549 -7.004 -4.858 1.00 9.67 H new ATOM 0 HA MET A 1 12.585 -7.921 -2.223 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.094 -5.535 -2.991 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.367 -5.252 -3.082 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.199 -5.608 -0.578 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.937 -5.822 -0.509 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.319 -2.197 -0.973 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.630 -2.863 -2.594 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.981 -3.911 -1.310 1.00 16.11 H new ATOM 20 N GLN A 2 10.353 -8.459 -1.260 1.00 9.27 N ATOM 21 CA GLN A 2 9.086 -8.821 -0.648 1.00 9.07 C ATOM 22 C GLN A 2 8.608 -7.802 0.397 1.00 8.72 C ATOM 23 O GLN A 2 9.411 -7.276 1.124 1.00 8.22 O ATOM 24 CB GLN A 2 9.220 -10.264 -0.079 1.00 14.46 C ATOM 25 CG GLN A 2 7.950 -10.909 0.593 1.00 17.01 C ATOM 26 CD GLN A 2 8.129 -12.391 0.994 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.220 -13.217 0.876 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.365 -12.774 1.281 1.00 19.49 N ATOM 0 H GLN A 2 11.157 -8.809 -0.739 1.00 9.27 H new ATOM 0 HA GLN A 2 8.302 -8.804 -1.405 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.536 -10.917 -0.893 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.023 -10.260 0.658 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.691 -10.333 1.481 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.109 -10.830 -0.095 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.105 -12.079 1.375 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.576 -13.764 1.408 1.00 19.49 H new ATOM 37 N ILE A 3 7.279 -7.603 0.454 1.00 5.87 N ATOM 38 CA ILE A 3 6.637 -6.786 1.466 1.00 5.07 C ATOM 39 C ILE A 3 5.288 -7.449 1.834 1.00 4.01 C ATOM 40 O ILE A 3 4.746 -8.258 1.115 1.00 4.61 O ATOM 41 CB ILE A 3 6.364 -5.263 1.140 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.713 -5.110 -0.206 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.708 -4.515 1.245 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.304 -3.669 -0.615 1.00 10.83 C ATOM 0 H ILE A 3 6.626 -8.014 -0.213 1.00 5.87 H new ATOM 0 HA ILE A 3 7.367 -6.751 2.274 1.00 5.07 H new ATOM 0 HB ILE A 3 5.662 -4.831 1.853 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.395 -5.499 -0.962 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.822 -5.737 -0.228 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.555 -3.458 1.025 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.106 -4.622 2.254 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.415 -4.935 0.530 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.846 -3.688 -1.604 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.591 -3.274 0.108 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.188 -3.032 -0.637 1.00 10.83 H new ATOM 56 N PHE A 4 4.729 -7.187 3.047 1.00 4.55 N ATOM 57 CA PHE A 4 3.500 -7.733 3.598 1.00 4.68 C ATOM 58 C PHE A 4 2.509 -6.642 3.780 1.00 5.30 C ATOM 59 O PHE A 4 2.817 -5.599 4.325 1.00 5.58 O ATOM 60 CB PHE A 4 3.732 -8.495 4.941 1.00 4.83 C ATOM 61 CG PHE A 4 4.778 -9.611 4.794 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.633 -10.645 3.824 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.925 -9.636 5.586 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.625 -11.624 3.658 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.962 -10.564 5.418 1.00 10.61 C ATOM 66 CZ PHE A 4 6.818 -11.602 4.416 1.00 8.90 C ATOM 0 H PHE A 4 5.174 -6.539 3.697 1.00 4.55 H new ATOM 0 HA PHE A 4 3.115 -8.465 2.888 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.058 -7.791 5.706 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.790 -8.923 5.283 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.747 -10.676 3.208 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.020 -8.901 6.371 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.473 -12.412 2.935 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.854 -10.507 6.025 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.596 -12.334 4.254 1.00 8.90 H new ATOM 76 N VAL A 5 1.298 -6.817 3.223 1.00 4.44 N ATOM 77 CA VAL A 5 0.164 -5.877 3.348 1.00 3.87 C ATOM 78 C VAL A 5 -0.902 -6.448 4.267 1.00 4.93 C ATOM 79 O VAL A 5 -1.686 -7.321 3.893 1.00 6.84 O ATOM 80 CB VAL A 5 -0.470 -5.350 2.077 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.050 -3.907 2.379 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.599 -5.281 0.951 1.00 9.13 C ATOM 0 H VAL A 5 1.072 -7.636 2.659 1.00 4.44 H new ATOM 0 HA VAL A 5 0.635 -4.991 3.773 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.273 -6.009 1.746 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.513 -3.505 1.478 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.796 -3.973 3.171 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.241 -3.249 2.696 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.141 -4.902 0.037 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.406 -4.615 1.256 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.000 -6.278 0.769 1.00 9.13 H new ATOM 92 N LYS A 6 -0.933 -6.031 5.546 1.00 6.04 N ATOM 93 CA LYS A 6 -1.865 -6.511 6.541 1.00 6.12 C ATOM 94 C LYS A 6 -3.245 -5.880 6.328 1.00 6.57 C ATOM 95 O LYS A 6 -3.394 -4.659 6.319 1.00 5.76 O ATOM 96 CB LYS A 6 -1.409 -6.089 7.903 1.00 7.45 C ATOM 97 CG LYS A 6 -0.223 -6.876 8.407 1.00 11.12 C ATOM 98 CD LYS A 6 -0.658 -8.322 8.712 1.00 14.54 C ATOM 99 CE LYS A 6 0.522 -9.181 9.115 1.00 18.84 C ATOM 100 NZ LYS A 6 0.112 -10.590 9.258 1.00 20.55 N ATOM 0 H LYS A 6 -0.286 -5.331 5.910 1.00 6.04 H new ATOM 0 HA LYS A 6 -1.917 -7.596 6.454 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.150 -5.030 7.880 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.235 -6.200 8.606 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.572 -6.874 7.661 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.181 -6.409 9.305 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.398 -8.320 9.512 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.139 -8.752 7.834 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.310 -9.100 8.367 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.937 -8.820 10.056 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.955 -11.186 9.384 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.509 -10.689 10.087 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.400 -10.891 8.404 1.00 20.55 H new ATOM 114 N THR A 7 -4.298 -6.730 6.269 1.00 7.41 N ATOM 115 CA THR A 7 -5.669 -6.285 5.907 1.00 7.48 C ATOM 116 C THR A 7 -6.503 -6.499 7.066 1.00 8.75 C ATOM 117 O THR A 7 -6.297 -7.457 7.790 1.00 8.58 O ATOM 118 CB THR A 7 -6.392 -6.938 4.719 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.846 -8.288 4.937 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.405 -6.919 3.497 1.00 9.17 C ATOM 0 H THR A 7 -4.226 -7.728 6.467 1.00 7.41 H new ATOM 0 HA THR A 7 -5.521 -5.254 5.585 1.00 7.48 H new ATOM 0 HB THR A 7 -7.300 -6.359 4.549 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.205 -8.761 5.507 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.887 -7.376 2.633 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.138 -5.889 3.261 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.504 -7.479 3.748 1.00 9.17 H new ATOM 128 N LEU A 8 -7.526 -5.643 7.349 1.00 9.84 N ATOM 129 CA LEU A 8 -8.393 -5.658 8.559 1.00 14.15 C ATOM 130 C LEU A 8 -9.117 -6.961 8.850 1.00 17.37 C ATOM 131 O LEU A 8 -9.136 -7.417 9.972 1.00 17.01 O ATOM 132 CB LEU A 8 -9.490 -4.485 8.356 1.00 16.63 C ATOM 133 CG LEU A 8 -10.386 -4.192 9.636 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.577 -3.322 10.580 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.721 -3.435 9.247 1.00 18.59 C ATOM 0 H LEU A 8 -7.778 -4.890 6.709 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.736 -5.516 9.417 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.974 -3.568 8.071 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.142 -4.755 7.525 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.662 -5.137 10.103 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.167 -3.104 11.470 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.666 -3.847 10.868 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.315 -2.389 10.081 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.310 -3.251 10.146 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.475 -2.485 8.773 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.298 -4.048 8.555 1.00 18.59 H new ATOM 147 N THR A 9 -9.679 -7.591 7.798 1.00 18.33 N ATOM 148 CA THR A 9 -10.394 -8.817 7.916 1.00 19.24 C ATOM 149 C THR A 9 -9.589 -10.111 8.051 1.00 19.48 C ATOM 150 O THR A 9 -10.161 -11.210 7.981 1.00 23.14 O ATOM 151 CB THR A 9 -11.495 -8.937 6.924 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.779 -8.951 5.693 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.438 -7.807 6.992 1.00 19.70 C ATOM 0 H THR A 9 -9.632 -7.234 6.844 1.00 18.33 H new ATOM 0 HA THR A 9 -10.827 -8.718 8.912 1.00 19.24 H new ATOM 0 HB THR A 9 -12.125 -9.812 7.082 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.411 -9.030 4.948 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.223 -7.943 6.248 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.884 -7.764 7.986 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.906 -6.877 6.793 1.00 19.70 H new ATOM 161 N GLY A 10 -8.242 -9.998 8.201 1.00 19.43 N ATOM 162 CA GLY A 10 -7.376 -11.084 8.657 1.00 18.74 C ATOM 163 C GLY A 10 -6.387 -11.479 7.583 1.00 17.62 C ATOM 164 O GLY A 10 -5.243 -11.862 7.845 1.00 19.74 O ATOM 0 H GLY A 10 -7.736 -9.135 8.003 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.839 -10.773 9.553 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.983 -11.947 8.932 1.00 18.74 H new ATOM 168 N LYS A 11 -6.766 -11.304 6.272 1.00 13.56 N ATOM 169 CA LYS A 11 -5.852 -11.549 5.143 1.00 11.91 C ATOM 170 C LYS A 11 -4.621 -10.684 5.162 1.00 10.18 C ATOM 171 O LYS A 11 -4.620 -9.525 5.540 1.00 9.10 O ATOM 172 CB LYS A 11 -6.609 -11.364 3.800 1.00 13.43 C ATOM 173 CG LYS A 11 -6.038 -12.129 2.568 1.00 16.69 C ATOM 174 CD LYS A 11 -6.791 -11.934 1.236 1.00 17.92 C ATOM 175 CE LYS A 11 -6.244 -12.806 0.160 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.062 -12.673 -1.051 1.00 21.93 N ATOM 0 H LYS A 11 -7.697 -10.995 5.992 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.506 -12.577 5.246 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.643 -11.676 3.946 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.627 -10.300 3.563 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.002 -11.822 2.424 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.025 -13.194 2.802 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.849 -12.155 1.380 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.722 -10.890 0.929 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.212 -12.530 -0.055 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.234 -13.845 0.491 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.054 -13.571 -1.576 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.039 -12.436 -0.786 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.674 -11.917 -1.651 1.00 21.93 H new ATOM 190 N THR A 12 -3.525 -11.326 4.819 1.00 9.63 N ATOM 191 CA THR A 12 -2.234 -10.670 4.607 1.00 9.85 C ATOM 192 C THR A 12 -1.887 -10.886 3.121 1.00 11.66 C ATOM 193 O THR A 12 -1.773 -11.972 2.601 1.00 12.33 O ATOM 194 CB THR A 12 -1.061 -11.182 5.405 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.244 -11.252 6.834 1.00 10.91 O ATOM 196 CG2 THR A 12 0.163 -10.294 5.270 1.00 9.63 C ATOM 0 H THR A 12 -3.496 -12.335 4.675 1.00 9.63 H new ATOM 0 HA THR A 12 -2.368 -9.638 4.930 1.00 9.85 H new ATOM 0 HB THR A 12 -0.949 -12.180 4.980 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.980 -12.140 7.154 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.979 -10.706 5.863 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.464 -10.246 4.223 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.074 -9.291 5.626 1.00 9.63 H new ATOM 204 N ILE A 13 -1.632 -9.756 2.449 1.00 10.42 N ATOM 205 CA ILE A 13 -1.310 -9.659 1.074 1.00 11.84 C ATOM 206 C ILE A 13 0.222 -9.742 0.931 1.00 10.55 C ATOM 207 O ILE A 13 0.964 -9.031 1.541 1.00 11.92 O ATOM 208 CB ILE A 13 -1.827 -8.532 0.259 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.233 -8.094 0.673 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.696 -8.778 -1.253 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.393 -9.024 0.236 1.00 16.46 C ATOM 0 H ILE A 13 -1.654 -8.845 2.906 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.859 -10.495 0.642 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.177 -7.685 0.478 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.258 -8.002 1.759 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.417 -7.100 0.264 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.091 -7.920 -1.797 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.646 -8.918 -1.509 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.259 -9.671 -1.526 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.340 -8.613 0.585 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.409 -9.100 -0.851 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.247 -10.015 0.667 1.00 16.46 H new ATOM 223 N THR A 14 0.723 -10.598 0.067 1.00 9.39 N ATOM 224 CA THR A 14 2.171 -10.642 -0.195 1.00 9.63 C ATOM 225 C THR A 14 2.509 -10.122 -1.577 1.00 11.20 C ATOM 226 O THR A 14 1.767 -10.439 -2.519 1.00 11.63 O ATOM 227 CB THR A 14 2.697 -12.072 -0.145 1.00 10.38 C ATOM 228 OG1 THR A 14 2.248 -12.694 1.076 1.00 16.30 O ATOM 229 CG2 THR A 14 4.270 -12.188 -0.230 1.00 11.66 C ATOM 0 H THR A 14 0.170 -11.269 -0.466 1.00 9.39 H new ATOM 0 HA THR A 14 2.628 -10.021 0.576 1.00 9.63 H new ATOM 0 HB THR A 14 2.303 -12.575 -1.028 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.581 -13.615 1.115 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.560 -13.238 -0.188 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.617 -11.753 -1.167 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.720 -11.653 0.606 1.00 11.66 H new ATOM 237 N LEU A 15 3.634 -9.349 -1.714 1.00 8.29 N ATOM 238 CA LEU A 15 3.954 -8.660 -2.963 1.00 9.03 C ATOM 239 C LEU A 15 5.398 -8.691 -3.277 1.00 8.59 C ATOM 240 O LEU A 15 6.250 -8.735 -2.391 1.00 7.79 O ATOM 241 CB LEU A 15 3.529 -7.092 -2.839 1.00 11.08 C ATOM 242 CG LEU A 15 2.020 -6.876 -2.654 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.882 -5.351 -2.404 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.213 -7.317 -3.844 1.00 15.27 C ATOM 0 H LEU A 15 4.315 -9.202 -0.969 1.00 8.29 H new ATOM 0 HA LEU A 15 3.408 -9.177 -3.752 1.00 9.03 H new ATOM 0 HB2 LEU A 15 4.057 -6.647 -1.996 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.856 -6.564 -3.735 1.00 11.08 H new ATOM 0 HG LEU A 15 1.629 -7.477 -1.833 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.831 -5.100 -2.260 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.447 -5.076 -1.513 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.271 -4.805 -3.263 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.155 -7.139 -3.652 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.523 -6.752 -4.723 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.376 -8.380 -4.020 1.00 15.27 H new ATOM 256 N GLU A 16 5.804 -8.607 -4.549 1.00 11.04 N ATOM 257 CA GLU A 16 7.212 -8.637 -5.014 1.00 11.50 C ATOM 258 C GLU A 16 7.485 -7.465 -5.936 1.00 10.13 C ATOM 259 O GLU A 16 6.789 -7.291 -6.933 1.00 9.83 O ATOM 260 CB GLU A 16 7.469 -9.864 -5.863 1.00 17.22 C ATOM 261 CG GLU A 16 8.902 -10.074 -6.337 1.00 23.33 C ATOM 262 CD GLU A 16 9.814 -10.472 -5.165 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.641 -11.501 -4.494 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.851 -9.763 -5.001 1.00 28.90 O ATOM 0 H GLU A 16 5.142 -8.512 -5.319 1.00 11.04 H new ATOM 0 HA GLU A 16 7.838 -8.619 -4.122 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.166 -10.743 -5.294 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.823 -9.814 -6.740 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.926 -10.850 -7.102 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.274 -9.160 -6.799 1.00 23.33 H new ATOM 271 N VAL A 17 8.446 -6.636 -5.535 1.00 8.99 N ATOM 272 CA VAL A 17 8.489 -5.312 -6.034 1.00 8.85 C ATOM 273 C VAL A 17 9.916 -4.813 -6.048 1.00 8.04 C ATOM 274 O VAL A 17 10.769 -5.570 -5.633 1.00 8.99 O ATOM 275 CB VAL A 17 7.614 -4.388 -5.144 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.142 -4.414 -5.623 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.551 -4.681 -3.645 1.00 10.54 C ATOM 0 H VAL A 17 9.185 -6.876 -4.874 1.00 8.99 H new ATOM 0 HA VAL A 17 8.100 -5.301 -7.052 1.00 8.85 H new ATOM 0 HB VAL A 17 8.124 -3.432 -5.261 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.542 -3.761 -4.989 1.00 12.05 H new ATOM 0 HG12 VAL A 17 6.089 -4.067 -6.655 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.758 -5.432 -5.563 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.902 -3.952 -3.159 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.153 -5.683 -3.487 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.552 -4.616 -3.219 1.00 10.54 H new ATOM 287 N GLU A 18 10.193 -3.575 -6.525 1.00 7.29 N ATOM 288 CA GLU A 18 11.462 -2.972 -6.399 1.00 7.08 C ATOM 289 C GLU A 18 11.259 -1.791 -5.488 1.00 6.45 C ATOM 290 O GLU A 18 10.170 -1.150 -5.466 1.00 5.28 O ATOM 291 CB GLU A 18 12.070 -2.582 -7.770 1.00 10.28 C ATOM 292 CG GLU A 18 12.555 -3.775 -8.639 1.00 12.65 C ATOM 293 CD GLU A 18 13.752 -4.453 -8.133 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.659 -3.727 -7.616 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.900 -5.727 -8.315 1.00 14.33 O ATOM 0 H GLU A 18 9.507 -2.994 -7.007 1.00 7.29 H new ATOM 0 HA GLU A 18 12.192 -3.664 -5.980 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.325 -2.021 -8.334 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.912 -1.911 -7.599 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.747 -4.503 -8.717 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.757 -3.414 -9.647 1.00 12.65 H new ATOM 302 N PRO A 19 12.221 -1.248 -4.783 1.00 7.24 N ATOM 303 CA PRO A 19 12.159 0.059 -4.169 1.00 7.07 C ATOM 304 C PRO A 19 11.672 1.203 -5.011 1.00 6.65 C ATOM 305 O PRO A 19 11.130 2.097 -4.429 1.00 6.37 O ATOM 306 CB PRO A 19 13.522 0.333 -3.572 1.00 7.61 C ATOM 307 CG PRO A 19 14.194 -1.013 -3.554 1.00 8.16 C ATOM 308 CD PRO A 19 13.558 -1.762 -4.796 1.00 7.49 C ATOM 0 HA PRO A 19 11.371 0.010 -3.417 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.083 1.050 -4.172 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.441 0.751 -2.569 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.276 -0.923 -3.651 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.001 -1.545 -2.623 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.078 -1.530 -5.726 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.583 -2.845 -4.679 1.00 7.49 H new ATOM 316 N SER A 20 11.845 1.242 -6.305 1.00 6.80 N ATOM 317 CA SER A 20 11.558 2.334 -7.227 1.00 6.28 C ATOM 318 C SER A 20 10.092 2.261 -7.768 1.00 8.45 C ATOM 319 O SER A 20 9.575 3.166 -8.458 1.00 7.26 O ATOM 320 CB SER A 20 12.430 2.210 -8.445 1.00 8.57 C ATOM 321 OG SER A 20 12.331 0.932 -8.985 1.00 11.13 O ATOM 0 H SER A 20 12.228 0.436 -6.799 1.00 6.80 H new ATOM 0 HA SER A 20 11.727 3.259 -6.676 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.134 2.950 -9.189 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.466 2.421 -8.181 1.00 8.57 H new ATOM 0 HG SER A 20 12.903 0.867 -9.778 1.00 11.13 H new ATOM 327 N ASP A 21 9.294 1.222 -7.345 1.00 7.50 N ATOM 328 CA ASP A 21 7.852 1.057 -7.587 1.00 7.70 C ATOM 329 C ASP A 21 7.101 2.147 -6.848 1.00 7.08 C ATOM 330 O ASP A 21 7.390 2.574 -5.719 1.00 8.11 O ATOM 331 CB ASP A 21 7.296 -0.264 -7.036 1.00 11.00 C ATOM 332 CG ASP A 21 7.570 -1.424 -8.040 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.746 -1.755 -8.290 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.587 -1.979 -8.539 1.00 18.03 O ATOM 0 H ASP A 21 9.678 0.450 -6.801 1.00 7.50 H new ATOM 0 HA ASP A 21 7.721 1.088 -8.669 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.758 -0.489 -6.075 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.224 -0.171 -6.860 1.00 11.00 H new ATOM 339 N THR A 22 6.038 2.663 -7.439 1.00 5.37 N ATOM 340 CA THR A 22 5.278 3.784 -6.849 1.00 6.01 C ATOM 341 C THR A 22 4.144 3.324 -5.998 1.00 8.01 C ATOM 342 O THR A 22 3.748 2.183 -6.143 1.00 8.11 O ATOM 343 CB THR A 22 4.631 4.963 -7.714 1.00 8.92 C ATOM 344 OG1 THR A 22 3.844 4.259 -8.717 1.00 10.22 O ATOM 345 CG2 THR A 22 5.742 5.733 -8.445 1.00 9.65 C ATOM 0 H THR A 22 5.670 2.332 -8.331 1.00 5.37 H new ATOM 0 HA THR A 22 6.145 4.224 -6.357 1.00 6.01 H new ATOM 0 HB THR A 22 4.059 5.664 -7.107 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.533 4.895 -9.394 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.300 6.537 -9.035 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.433 6.156 -7.715 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.282 5.054 -9.105 1.00 9.65 H new ATOM 353 N ILE A 23 3.715 4.087 -5.006 1.00 8.32 N ATOM 354 CA ILE A 23 2.521 3.758 -4.175 1.00 9.92 C ATOM 355 C ILE A 23 1.245 3.601 -5.031 1.00 10.01 C ATOM 356 O ILE A 23 0.311 2.795 -4.826 1.00 8.71 O ATOM 357 CB ILE A 23 2.404 4.866 -3.087 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.726 5.096 -2.336 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.187 4.588 -2.146 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.332 3.773 -1.879 1.00 12.30 C ATOM 0 H ILE A 23 4.172 4.959 -4.737 1.00 8.32 H new ATOM 0 HA ILE A 23 2.639 2.788 -3.693 1.00 9.92 H new ATOM 0 HB ILE A 23 2.204 5.813 -3.588 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.430 5.618 -2.984 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.551 5.738 -1.472 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.123 5.373 -1.393 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.269 4.572 -2.733 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.320 3.624 -1.655 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.266 3.964 -1.351 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.635 3.265 -1.212 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.528 3.144 -2.747 1.00 12.30 H new ATOM 372 N GLU A 24 1.152 4.489 -6.094 1.00 9.54 N ATOM 373 CA GLU A 24 0.147 4.410 -7.150 1.00 11.81 C ATOM 374 C GLU A 24 0.123 2.967 -7.801 1.00 11.14 C ATOM 375 O GLU A 24 -0.909 2.391 -7.994 1.00 10.62 O ATOM 376 CB GLU A 24 0.400 5.421 -8.290 1.00 19.24 C ATOM 377 CG GLU A 24 -0.484 5.258 -9.509 1.00 27.76 C ATOM 378 CD GLU A 24 -0.266 6.393 -10.420 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.760 6.359 -11.168 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.139 7.323 -10.493 1.00 34.80 O ATOM 0 H GLU A 24 1.794 5.273 -6.211 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.803 4.640 -6.667 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.265 6.428 -7.896 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.441 5.338 -8.603 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.256 4.320 -10.016 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.531 5.212 -9.210 1.00 27.76 H new ATOM 387 N ASN A 25 1.339 2.394 -8.058 1.00 9.43 N ATOM 388 CA ASN A 25 1.566 1.081 -8.603 1.00 10.96 C ATOM 389 C ASN A 25 1.173 -0.055 -7.661 1.00 9.68 C ATOM 390 O ASN A 25 0.588 -1.070 -8.089 1.00 9.33 O ATOM 391 CB ASN A 25 3.011 0.856 -9.117 1.00 16.78 C ATOM 392 CG ASN A 25 3.048 -0.175 -10.215 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.248 -1.366 -9.977 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.814 0.239 -11.482 1.00 24.70 N ATOM 0 H ASN A 25 2.211 2.888 -7.869 1.00 9.43 H new ATOM 0 HA ASN A 25 0.896 1.051 -9.463 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.419 1.797 -9.485 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.647 0.534 -8.292 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.803 -0.437 -12.246 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.649 1.227 -11.673 1.00 24.70 H new ATOM 401 N VAL A 26 1.481 0.098 -6.372 1.00 6.52 N ATOM 402 CA VAL A 26 1.192 -0.838 -5.349 1.00 5.53 C ATOM 403 C VAL A 26 -0.337 -0.783 -5.169 1.00 4.42 C ATOM 404 O VAL A 26 -1.010 -1.793 -4.977 1.00 3.40 O ATOM 405 CB VAL A 26 2.064 -0.581 -4.091 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.428 -1.396 -2.893 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.525 -1.026 -4.386 1.00 8.12 C ATOM 0 H VAL A 26 1.962 0.927 -6.024 1.00 6.52 H new ATOM 0 HA VAL A 26 1.462 -1.865 -5.593 1.00 5.53 H new ATOM 0 HB VAL A 26 2.091 0.476 -3.825 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.019 -1.237 -1.991 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.407 -1.055 -2.723 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.420 -2.458 -3.139 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.144 -0.848 -3.507 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.539 -2.088 -4.632 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.917 -0.454 -5.227 1.00 8.12 H new ATOM 417 N LYS A 27 -0.977 0.384 -5.335 1.00 2.64 N ATOM 418 CA LYS A 27 -2.417 0.543 -5.118 1.00 4.14 C ATOM 419 C LYS A 27 -3.272 -0.075 -6.227 1.00 5.58 C ATOM 420 O LYS A 27 -4.287 -0.715 -5.970 1.00 4.11 O ATOM 421 CB LYS A 27 -2.874 2.005 -4.719 1.00 3.97 C ATOM 422 CG LYS A 27 -2.492 2.409 -3.295 1.00 7.45 C ATOM 423 CD LYS A 27 -3.367 3.583 -2.728 1.00 9.02 C ATOM 424 CE LYS A 27 -3.166 4.906 -3.558 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.023 6.068 -3.090 1.00 15.47 N ATOM 0 H LYS A 27 -0.508 1.243 -5.624 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.612 -0.049 -4.224 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.433 2.716 -5.418 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.956 2.079 -4.829 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.590 1.543 -2.640 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.443 2.705 -3.278 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.418 3.296 -2.747 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.105 3.763 -1.685 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.117 5.198 -3.507 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.389 4.703 -4.605 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.633 6.958 -3.460 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.995 5.945 -3.438 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.029 6.098 -2.050 1.00 15.47 H new ATOM 439 N ALA A 28 -2.847 0.045 -7.473 1.00 6.61 N ATOM 440 CA ALA A 28 -3.448 -0.719 -8.567 1.00 7.74 C ATOM 441 C ALA A 28 -3.222 -2.248 -8.422 1.00 9.17 C ATOM 442 O ALA A 28 -4.124 -3.014 -8.681 1.00 11.45 O ATOM 443 CB ALA A 28 -2.825 -0.284 -9.880 1.00 7.68 C ATOM 0 H ALA A 28 -2.088 0.663 -7.758 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.520 -0.524 -8.540 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.269 -0.850 -10.699 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.006 0.780 -10.034 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.751 -0.469 -9.852 1.00 7.68 H new ATOM 449 N LYS A 29 -2.029 -2.652 -8.005 1.00 8.96 N ATOM 450 CA LYS A 29 -1.683 -4.040 -7.656 1.00 7.90 C ATOM 451 C LYS A 29 -2.537 -4.706 -6.557 1.00 6.92 C ATOM 452 O LYS A 29 -2.965 -5.825 -6.759 1.00 6.87 O ATOM 453 CB LYS A 29 -0.160 -4.087 -7.488 1.00 10.28 C ATOM 454 CG LYS A 29 0.362 -5.555 -7.417 1.00 14.94 C ATOM 455 CD LYS A 29 1.905 -5.633 -7.618 1.00 19.69 C ATOM 456 CE LYS A 29 2.299 -5.574 -9.085 1.00 22.63 C ATOM 457 NZ LYS A 29 3.768 -5.674 -9.308 1.00 24.98 N ATOM 0 H LYS A 29 -1.245 -2.009 -7.894 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.968 -4.708 -8.469 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.315 -3.571 -8.322 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.124 -3.555 -6.580 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.099 -5.987 -6.452 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.134 -6.154 -8.180 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.381 -4.811 -7.083 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.280 -6.558 -7.180 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.802 -6.383 -9.620 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.937 -4.639 -9.513 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.968 -5.627 -10.327 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.247 -4.887 -8.825 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.116 -6.577 -8.928 1.00 24.98 H new ATOM 471 N ILE A 30 -2.864 -3.929 -5.498 1.00 4.57 N ATOM 472 CA ILE A 30 -3.894 -4.199 -4.554 1.00 5.58 C ATOM 473 C ILE A 30 -5.292 -4.282 -5.132 1.00 7.26 C ATOM 474 O ILE A 30 -6.132 -5.101 -4.782 1.00 9.46 O ATOM 475 CB ILE A 30 -3.804 -3.273 -3.324 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.466 -3.583 -2.539 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.990 -3.489 -2.342 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.187 -2.596 -1.505 1.00 2.00 C ATOM 0 H ILE A 30 -2.371 -3.059 -5.298 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.700 -5.216 -4.212 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.831 -2.246 -3.687 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.535 -4.571 -2.085 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.634 -3.613 -3.243 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.885 -2.816 -1.491 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.929 -3.282 -2.855 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.988 -4.521 -1.991 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.258 -2.855 -0.996 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.089 -1.610 -1.960 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.004 -2.583 -0.784 1.00 2.00 H new ATOM 490 N GLN A 31 -5.589 -3.456 -6.149 1.00 7.06 N ATOM 491 CA GLN A 31 -6.892 -3.472 -6.797 1.00 8.67 C ATOM 492 C GLN A 31 -6.969 -4.721 -7.753 1.00 10.90 C ATOM 493 O GLN A 31 -7.931 -5.441 -7.876 1.00 9.63 O ATOM 494 CB GLN A 31 -7.155 -2.230 -7.650 1.00 9.12 C ATOM 495 CG GLN A 31 -8.599 -2.227 -8.209 1.00 10.76 C ATOM 496 CD GLN A 31 -8.849 -1.051 -9.121 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.006 -0.472 -9.821 1.00 14.48 O ATOM 498 NE2 GLN A 31 -10.078 -0.578 -9.168 1.00 14.76 N ATOM 0 H GLN A 31 -4.938 -2.772 -6.534 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.637 -3.505 -6.002 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.993 -1.334 -7.051 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.443 -2.195 -8.475 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.779 -3.153 -8.754 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.308 -2.201 -7.382 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.814 -1.014 -8.613 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.293 0.225 -9.760 1.00 14.76 H new ATOM 507 N ASP A 32 -5.842 -5.056 -8.443 1.00 10.93 N ATOM 508 CA ASP A 32 -5.637 -6.239 -9.286 1.00 14.01 C ATOM 509 C ASP A 32 -5.928 -7.540 -8.511 1.00 14.04 C ATOM 510 O ASP A 32 -6.677 -8.422 -8.900 1.00 13.39 O ATOM 511 CB ASP A 32 -4.203 -6.251 -9.825 1.00 18.01 C ATOM 512 CG ASP A 32 -4.159 -6.710 -11.287 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.927 -6.144 -12.120 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.322 -7.562 -11.580 1.00 25.17 O ATOM 0 H ASP A 32 -5.012 -4.464 -8.415 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.336 -6.187 -10.121 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.773 -5.253 -9.742 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.589 -6.914 -9.215 1.00 18.01 H new ATOM 519 N LYS A 33 -5.396 -7.593 -7.282 1.00 14.22 N ATOM 520 CA LYS A 33 -5.663 -8.792 -6.462 1.00 14.00 C ATOM 521 C LYS A 33 -7.014 -8.811 -5.757 1.00 12.37 C ATOM 522 O LYS A 33 -7.687 -9.828 -5.609 1.00 12.17 O ATOM 523 CB LYS A 33 -4.528 -8.891 -5.394 1.00 18.62 C ATOM 524 CG LYS A 33 -3.151 -9.089 -5.993 1.00 24.00 C ATOM 525 CD LYS A 33 -2.102 -9.352 -4.889 1.00 27.61 C ATOM 526 CE LYS A 33 -0.680 -9.772 -5.438 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.618 -11.167 -6.001 1.00 30.06 N ATOM 0 H LYS A 33 -4.815 -6.874 -6.851 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.687 -9.642 -7.145 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.526 -7.983 -4.792 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.745 -9.720 -4.720 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.170 -9.927 -6.689 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.869 -8.206 -6.566 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.995 -8.452 -4.283 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.472 -10.138 -4.231 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.380 -9.067 -6.213 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.047 -9.686 -4.631 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.346 -11.363 -6.338 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.871 -11.852 -5.260 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.286 -11.251 -6.794 1.00 30.06 H new ATOM 541 N GLU A 34 -7.421 -7.643 -5.182 1.00 10.11 N ATOM 542 CA GLU A 34 -8.516 -7.611 -4.177 1.00 10.07 C ATOM 543 C GLU A 34 -9.750 -6.805 -4.721 1.00 9.32 C ATOM 544 O GLU A 34 -10.887 -7.044 -4.332 1.00 11.61 O ATOM 545 CB GLU A 34 -8.080 -7.115 -2.785 1.00 14.77 C ATOM 546 CG GLU A 34 -6.984 -7.995 -2.145 1.00 18.75 C ATOM 547 CD GLU A 34 -7.360 -9.428 -1.893 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.436 -9.604 -1.275 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.711 -10.385 -2.416 1.00 21.95 O ATOM 0 H GLU A 34 -7.015 -6.731 -5.394 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.815 -8.648 -4.026 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.713 -6.092 -2.869 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.948 -7.090 -2.126 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.107 -7.978 -2.792 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.690 -7.544 -1.197 1.00 18.75 H new ATOM 556 N GLY A 35 -9.616 -5.731 -5.546 1.00 7.22 N ATOM 557 CA GLY A 35 -10.841 -5.157 -6.170 1.00 6.29 C ATOM 558 C GLY A 35 -11.086 -3.762 -5.637 1.00 6.93 C ATOM 559 O GLY A 35 -11.859 -3.049 -6.275 1.00 7.41 O ATOM 0 H GLY A 35 -8.737 -5.271 -5.783 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.728 -5.127 -7.254 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.700 -5.793 -5.957 1.00 6.29 H new ATOM 563 N ILE A 36 -10.394 -3.416 -4.492 1.00 5.86 N ATOM 564 CA ILE A 36 -10.504 -2.161 -3.866 1.00 6.07 C ATOM 565 C ILE A 36 -10.120 -0.999 -4.687 1.00 6.36 C ATOM 566 O ILE A 36 -8.949 -0.895 -5.052 1.00 6.18 O ATOM 567 CB ILE A 36 -9.726 -2.052 -2.533 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.889 -3.385 -1.660 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.211 -0.846 -1.720 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.116 -3.452 -0.346 1.00 9.49 C ATOM 0 H ILE A 36 -9.751 -4.051 -4.019 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.578 -2.119 -3.687 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.672 -1.919 -2.778 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.948 -3.516 -1.437 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.585 -4.232 -2.275 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.651 -0.788 -0.787 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.055 0.067 -2.295 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.273 -0.959 -1.500 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.315 -4.405 0.145 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.048 -3.363 -0.547 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.432 -2.636 0.304 1.00 9.49 H new ATOM 582 N PRO A 37 -11.010 -0.025 -5.022 1.00 8.65 N ATOM 583 CA PRO A 37 -10.600 1.217 -5.755 1.00 9.18 C ATOM 584 C PRO A 37 -9.324 1.952 -5.186 1.00 9.85 C ATOM 585 O PRO A 37 -9.464 2.330 -4.035 1.00 8.51 O ATOM 586 CB PRO A 37 -11.754 2.135 -5.722 1.00 11.42 C ATOM 587 CG PRO A 37 -12.991 1.250 -5.695 1.00 9.27 C ATOM 588 CD PRO A 37 -12.470 0.040 -4.838 1.00 8.33 C ATOM 0 HA PRO A 37 -10.314 0.917 -6.763 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.716 2.779 -4.844 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.759 2.787 -6.595 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.844 1.747 -5.233 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.303 0.945 -6.694 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.720 0.177 -3.786 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.940 -0.890 -5.158 1.00 8.33 H new ATOM 596 N PRO A 38 -8.209 2.277 -5.844 1.00 8.71 N ATOM 597 CA PRO A 38 -7.068 3.016 -5.266 1.00 9.08 C ATOM 598 C PRO A 38 -7.298 4.351 -4.573 1.00 9.28 C ATOM 599 O PRO A 38 -6.460 4.728 -3.763 1.00 6.50 O ATOM 600 CB PRO A 38 -6.097 3.111 -6.390 1.00 10.31 C ATOM 601 CG PRO A 38 -6.378 1.915 -7.330 1.00 10.81 C ATOM 602 CD PRO A 38 -7.902 1.686 -7.106 1.00 12.00 C ATOM 0 HA PRO A 38 -6.726 2.459 -4.394 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.213 4.055 -6.922 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.073 3.078 -6.019 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.148 2.149 -8.369 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.789 1.038 -7.063 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.486 2.144 -7.904 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.141 0.622 -7.107 1.00 12.00 H new ATOM 610 N ASP A 39 -8.376 5.049 -5.010 1.00 11.20 N ATOM 611 CA ASP A 39 -8.903 6.243 -4.401 1.00 14.96 C ATOM 612 C ASP A 39 -9.612 5.932 -3.043 1.00 13.99 C ATOM 613 O ASP A 39 -9.785 6.812 -2.227 1.00 13.75 O ATOM 614 CB ASP A 39 -9.877 6.999 -5.301 1.00 24.16 C ATOM 615 CG ASP A 39 -9.239 7.732 -6.430 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.815 8.903 -6.210 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.073 7.159 -7.540 1.00 35.55 O ATOM 0 H ASP A 39 -8.907 4.763 -5.833 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.035 6.880 -4.229 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.600 6.291 -5.707 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.435 7.711 -4.693 1.00 24.16 H new ATOM 622 N GLN A 40 -9.977 4.723 -2.703 1.00 11.60 N ATOM 623 CA GLN A 40 -10.708 4.389 -1.519 1.00 10.76 C ATOM 624 C GLN A 40 -9.774 3.496 -0.676 1.00 8.01 C ATOM 625 O GLN A 40 -10.249 2.878 0.287 1.00 8.96 O ATOM 626 CB GLN A 40 -11.966 3.535 -1.784 1.00 11.14 C ATOM 627 CG GLN A 40 -13.060 3.622 -0.661 1.00 14.85 C ATOM 628 CD GLN A 40 -14.020 2.437 -0.915 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.207 2.650 -1.244 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.534 1.190 -0.649 1.00 18.16 N ATOM 0 H GLN A 40 -9.759 3.908 -3.276 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.020 5.322 -1.049 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.409 3.847 -2.730 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.665 2.494 -1.901 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.610 3.555 0.329 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.592 4.572 -0.706 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -12.556 1.069 -0.384 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.148 0.378 -0.715 1.00 18.16 H new ATOM 639 N GLN A 41 -8.510 3.298 -1.011 1.00 6.52 N ATOM 640 CA GLN A 41 -7.505 2.555 -0.316 1.00 3.87 C ATOM 641 C GLN A 41 -6.822 3.659 0.412 1.00 4.79 C ATOM 642 O GLN A 41 -6.581 4.805 -0.051 1.00 6.34 O ATOM 643 CB GLN A 41 -6.485 1.817 -1.256 1.00 4.20 C ATOM 644 CG GLN A 41 -7.054 0.565 -1.998 1.00 3.20 C ATOM 645 CD GLN A 41 -5.979 -0.137 -2.829 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.775 -0.005 -2.554 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.298 -0.762 -3.974 1.00 7.13 N ATOM 0 H GLN A 41 -8.137 3.702 -1.870 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.918 1.749 0.290 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.121 2.526 -1.999 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.625 1.508 -0.662 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.465 -0.134 -1.270 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.875 0.869 -2.647 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.277 -0.888 -4.231 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.561 -1.111 -4.587 1.00 7.13 H new ATOM 656 N ARG A 42 -6.390 3.330 1.612 1.00 5.73 N ATOM 657 CA ARG A 42 -5.392 4.040 2.379 1.00 6.97 C ATOM 658 C ARG A 42 -4.417 3.047 2.755 1.00 7.15 C ATOM 659 O ARG A 42 -4.713 1.907 3.018 1.00 7.33 O ATOM 660 CB ARG A 42 -5.918 4.657 3.617 1.00 13.23 C ATOM 661 CG ARG A 42 -6.079 6.209 3.507 1.00 21.27 C ATOM 662 CD ARG A 42 -6.723 6.848 4.780 1.00 26.14 C ATOM 663 NE ARG A 42 -6.626 8.359 4.641 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.420 9.272 5.252 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.485 8.909 5.971 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.074 10.557 5.137 1.00 36.39 N ATOM 0 H ARG A 42 -6.748 2.512 2.105 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.997 4.856 1.773 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.885 4.213 3.855 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.248 4.425 4.445 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.101 6.659 3.336 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.694 6.444 2.638 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.764 6.539 4.877 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.206 6.513 5.679 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.894 8.720 4.030 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.720 7.922 6.072 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.064 9.619 6.419 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.242 10.816 4.606 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.642 11.280 5.580 1.00 36.39 H new ATOM 680 N LEU A 43 -3.145 3.439 2.599 1.00 4.65 N ATOM 681 CA LEU A 43 -2.011 2.616 2.877 1.00 3.51 C ATOM 682 C LEU A 43 -1.208 3.340 3.951 1.00 5.56 C ATOM 683 O LEU A 43 -1.015 4.511 3.846 1.00 4.19 O ATOM 684 CB LEU A 43 -1.115 2.427 1.609 1.00 3.74 C ATOM 685 CG LEU A 43 -1.672 1.408 0.578 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.770 1.318 -0.629 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.773 0.016 1.163 1.00 6.41 C ATOM 0 H LEU A 43 -2.894 4.369 2.265 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.336 1.626 3.197 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.993 3.392 1.118 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.124 2.102 1.924 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.662 1.768 0.299 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.181 0.598 -1.337 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.700 2.296 -1.105 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.223 0.995 -0.318 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.167 -0.667 0.410 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.784 -0.320 1.476 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.441 0.031 2.024 1.00 6.41 H new ATOM 699 N ILE A 44 -1.001 2.628 5.072 1.00 4.58 N ATOM 700 CA ILE A 44 -0.433 3.146 6.311 1.00 5.55 C ATOM 701 C ILE A 44 0.843 2.329 6.529 1.00 5.46 C ATOM 702 O ILE A 44 0.763 1.107 6.273 1.00 6.04 O ATOM 703 CB ILE A 44 -1.396 3.045 7.495 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.868 3.647 7.255 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.797 3.840 8.621 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.844 5.055 6.720 1.00 13.90 C ATOM 0 H ILE A 44 -1.237 1.638 5.134 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.226 4.213 6.236 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.520 1.979 7.686 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.408 3.007 6.557 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.420 3.630 8.195 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.455 3.794 9.489 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.177 3.425 8.881 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.678 4.878 8.310 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.866 5.408 6.578 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.331 5.705 7.429 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.318 5.073 5.765 1.00 13.90 H new ATOM 718 N PHE A 45 1.924 2.951 6.969 1.00 6.75 N ATOM 719 CA PHE A 45 3.175 2.314 7.343 1.00 4.70 C ATOM 720 C PHE A 45 3.918 3.258 8.211 1.00 6.34 C ATOM 721 O PHE A 45 4.452 4.270 7.727 1.00 5.45 O ATOM 722 CB PHE A 45 3.975 2.013 6.114 1.00 5.51 C ATOM 723 CG PHE A 45 5.308 1.328 6.422 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.300 -0.003 6.734 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.569 1.975 6.304 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.526 -0.645 7.139 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.759 1.351 6.682 1.00 6.64 C ATOM 728 CZ PHE A 45 7.709 0.048 7.157 1.00 6.84 C ATOM 0 H PHE A 45 1.954 3.964 7.080 1.00 6.75 H new ATOM 0 HA PHE A 45 2.988 1.378 7.870 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.389 1.375 5.453 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.166 2.941 5.575 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.382 -0.569 6.678 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.607 2.980 5.910 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.512 -1.684 7.432 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.702 1.873 6.606 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.603 -0.421 7.541 1.00 6.84 H new ATOM 738 N ALA A 46 4.000 2.897 9.521 1.00 6.53 N ATOM 739 CA ALA A 46 4.966 3.484 10.452 1.00 7.15 C ATOM 740 C ALA A 46 4.697 4.983 10.915 1.00 9.00 C ATOM 741 O ALA A 46 5.596 5.824 11.058 1.00 11.15 O ATOM 742 CB ALA A 46 6.406 3.453 9.875 1.00 8.99 C ATOM 0 H ALA A 46 3.396 2.194 9.946 1.00 6.53 H new ATOM 0 HA ALA A 46 4.844 2.847 11.328 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.095 3.897 10.593 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.698 2.421 9.681 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.437 4.020 8.944 1.00 8.99 H new ATOM 748 N GLY A 47 3.382 5.223 11.186 1.00 9.35 N ATOM 749 CA GLY A 47 2.781 6.475 11.546 1.00 11.68 C ATOM 750 C GLY A 47 2.541 7.469 10.431 1.00 11.14 C ATOM 751 O GLY A 47 2.258 8.637 10.622 1.00 13.93 O ATOM 0 H GLY A 47 2.693 4.472 11.147 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.824 6.266 12.025 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.414 6.952 12.294 1.00 11.68 H new ATOM 755 N LYS A 48 2.712 6.942 9.222 1.00 10.47 N ATOM 756 CA LYS A 48 2.639 7.730 8.030 1.00 8.82 C ATOM 757 C LYS A 48 1.688 7.096 7.033 1.00 7.68 C ATOM 758 O LYS A 48 1.554 5.858 6.920 1.00 6.47 O ATOM 759 CB LYS A 48 4.047 7.694 7.374 1.00 9.74 C ATOM 760 CG LYS A 48 4.284 8.453 6.056 1.00 14.14 C ATOM 761 CD LYS A 48 4.014 9.977 6.243 1.00 16.32 C ATOM 762 CE LYS A 48 4.952 10.750 7.020 1.00 20.04 C ATOM 763 NZ LYS A 48 6.371 10.768 6.420 1.00 23.92 N ATOM 0 H LYS A 48 2.905 5.954 9.058 1.00 10.47 H new ATOM 0 HA LYS A 48 2.304 8.737 8.280 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.759 8.077 8.105 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.301 6.648 7.200 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.310 8.299 5.721 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.631 8.055 5.279 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.953 10.427 5.252 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.032 10.086 6.704 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.587 11.774 7.104 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.997 10.344 8.031 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.992 11.353 7.015 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.743 9.798 6.380 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.337 11.166 5.460 1.00 23.92 H new ATOM 777 N GLN A 49 1.010 7.980 6.274 1.00 8.89 N ATOM 778 CA GLN A 49 0.075 7.625 5.181 1.00 7.18 C ATOM 779 C GLN A 49 0.848 7.646 3.916 1.00 8.23 C ATOM 780 O GLN A 49 1.666 8.500 3.612 1.00 9.70 O ATOM 781 CB GLN A 49 -1.159 8.629 5.212 1.00 11.67 C ATOM 782 CG GLN A 49 -1.906 8.565 6.517 1.00 15.82 C ATOM 783 CD GLN A 49 -2.830 9.758 6.553 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.040 9.556 6.576 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.292 10.976 6.584 1.00 20.67 N ATOM 0 H GLN A 49 1.098 8.988 6.406 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.350 6.627 5.289 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.803 9.646 5.048 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.839 8.393 4.393 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.472 7.636 6.593 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.214 8.587 7.359 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.278 11.086 6.563 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.894 11.798 6.629 1.00 20.67 H new ATOM 794 N LEU A 50 0.652 6.645 3.047 1.00 6.51 N ATOM 795 CA LEU A 50 1.394 6.493 1.782 1.00 7.41 C ATOM 796 C LEU A 50 0.592 7.093 0.681 1.00 8.27 C ATOM 797 O LEU A 50 -0.595 6.833 0.526 1.00 8.34 O ATOM 798 CB LEU A 50 1.785 5.057 1.585 1.00 7.13 C ATOM 799 CG LEU A 50 2.673 4.362 2.621 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.053 2.971 2.112 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.013 5.062 2.961 1.00 9.11 C ATOM 0 H LEU A 50 -0.035 5.907 3.202 1.00 6.51 H new ATOM 0 HA LEU A 50 2.338 7.037 1.798 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.865 4.478 1.504 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.292 4.987 0.623 1.00 7.13 H new ATOM 0 HG LEU A 50 2.063 4.367 3.524 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.685 2.474 2.848 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.150 2.382 1.953 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.596 3.064 1.171 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.552 4.475 3.705 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.618 5.147 2.058 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.813 6.057 3.359 1.00 9.11 H new ATOM 813 N GLU A 51 1.196 7.977 -0.046 1.00 9.43 N ATOM 814 CA GLU A 51 0.547 8.923 -0.920 1.00 11.90 C ATOM 815 C GLU A 51 0.999 8.571 -2.283 1.00 11.49 C ATOM 816 O GLU A 51 2.133 8.067 -2.488 1.00 9.88 O ATOM 817 CB GLU A 51 0.925 10.422 -0.659 1.00 16.56 C ATOM 818 CG GLU A 51 0.098 11.438 -1.446 1.00 26.06 C ATOM 819 CD GLU A 51 0.356 12.881 -1.070 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.550 13.185 -0.886 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.629 13.664 -1.009 1.00 33.44 O ATOM 0 H GLU A 51 2.212 8.070 -0.052 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.529 8.856 -0.759 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.814 10.630 0.405 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.978 10.564 -0.903 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.304 11.310 -2.509 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.960 11.220 -1.297 1.00 26.06 H new ATOM 828 N ASP A 52 0.118 8.623 -3.320 1.00 12.71 N ATOM 829 CA ASP A 52 0.255 8.051 -4.654 1.00 16.56 C ATOM 830 C ASP A 52 1.411 8.209 -5.527 1.00 15.83 C ATOM 831 O ASP A 52 1.955 7.236 -5.984 1.00 17.21 O ATOM 832 CB ASP A 52 -0.928 8.461 -5.585 1.00 21.05 C ATOM 833 CG ASP A 52 -2.348 8.168 -5.017 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.578 8.301 -3.802 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.212 7.857 -5.918 1.00 25.82 O ATOM 0 H ASP A 52 -0.773 9.110 -3.218 1.00 12.71 H new ATOM 0 HA ASP A 52 0.334 7.031 -4.279 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.851 9.528 -5.796 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.819 7.939 -6.536 1.00 21.05 H new ATOM 840 N GLY A 53 1.898 9.441 -5.750 1.00 15.00 N ATOM 841 CA GLY A 53 2.970 9.802 -6.683 1.00 11.77 C ATOM 842 C GLY A 53 4.413 9.584 -6.260 1.00 11.10 C ATOM 843 O GLY A 53 5.274 10.089 -6.925 1.00 11.25 O ATOM 0 H GLY A 53 1.532 10.254 -5.255 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.808 9.242 -7.604 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.854 10.858 -6.927 1.00 11.77 H new ATOM 847 N ARG A 54 4.584 9.090 -5.050 1.00 8.53 N ATOM 848 CA ARG A 54 5.805 8.686 -4.370 1.00 9.05 C ATOM 849 C ARG A 54 6.187 7.302 -4.577 1.00 8.96 C ATOM 850 O ARG A 54 5.482 6.478 -5.080 1.00 11.60 O ATOM 851 CB ARG A 54 5.640 8.777 -2.837 1.00 7.97 C ATOM 852 CG ARG A 54 4.858 9.995 -2.361 1.00 9.62 C ATOM 853 CD ARG A 54 5.619 11.342 -2.522 1.00 12.20 C ATOM 854 NE ARG A 54 4.559 12.426 -2.342 1.00 18.23 N ATOM 855 CZ ARG A 54 4.016 13.064 -3.392 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.687 13.208 -4.564 1.00 25.50 N ATOM 857 NH2 ARG A 54 2.815 13.559 -3.302 1.00 23.38 N ATOM 0 H ARG A 54 3.775 8.944 -4.446 1.00 8.53 H new ATOM 0 HA ARG A 54 6.552 9.361 -4.788 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.138 7.877 -2.483 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.628 8.792 -2.377 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.921 10.051 -2.915 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.599 9.860 -1.311 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.410 11.438 -1.779 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.092 11.412 -3.502 1.00 12.20 H new ATOM 0 HE ARG A 54 4.255 12.672 -1.400 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.628 12.827 -4.663 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.250 13.697 -5.345 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.287 13.462 -2.435 1.00 23.38 H new ATOM 0 HH22 ARG A 54 2.402 14.044 -4.099 1.00 23.38 H new ATOM 871 N THR A 55 7.462 6.925 -4.210 1.00 9.05 N ATOM 872 CA THR A 55 7.950 5.540 -4.378 1.00 9.03 C ATOM 873 C THR A 55 8.151 4.914 -2.981 1.00 8.15 C ATOM 874 O THR A 55 8.118 5.595 -1.982 1.00 5.91 O ATOM 875 CB THR A 55 9.307 5.412 -5.086 1.00 11.15 C ATOM 876 OG1 THR A 55 10.384 6.183 -4.562 1.00 11.95 O ATOM 877 CG2 THR A 55 9.211 5.720 -6.556 1.00 11.71 C ATOM 0 H THR A 55 8.146 7.563 -3.804 1.00 9.05 H new ATOM 0 HA THR A 55 7.197 5.046 -4.992 1.00 9.03 H new ATOM 0 HB THR A 55 9.548 4.366 -4.899 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.168 5.608 -4.439 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.194 5.617 -7.014 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.516 5.026 -7.028 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.853 6.741 -6.691 1.00 11.71 H new ATOM 885 N LEU A 56 8.420 3.587 -2.990 1.00 6.91 N ATOM 886 CA LEU A 56 8.775 2.838 -1.805 1.00 8.29 C ATOM 887 C LEU A 56 10.114 3.363 -1.138 1.00 8.05 C ATOM 888 O LEU A 56 10.184 3.587 0.049 1.00 10.17 O ATOM 889 CB LEU A 56 8.995 1.307 -2.130 1.00 6.60 C ATOM 890 CG LEU A 56 7.678 0.650 -2.569 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.867 -0.775 -3.061 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.624 0.607 -1.444 1.00 8.64 C ATOM 0 H LEU A 56 8.391 3.020 -3.837 1.00 6.91 H new ATOM 0 HA LEU A 56 7.938 2.974 -1.120 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.740 1.201 -2.918 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.386 0.796 -1.250 1.00 6.60 H new ATOM 0 HG LEU A 56 7.327 1.284 -3.383 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.903 -1.188 -3.358 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.542 -0.778 -3.917 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.292 -1.382 -2.262 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.716 0.132 -1.814 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.014 0.036 -0.601 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.396 1.622 -1.120 1.00 8.64 H new ATOM 904 N SER A 57 11.108 3.641 -1.997 1.00 8.92 N ATOM 905 CA SER A 57 12.350 4.273 -1.689 1.00 9.00 C ATOM 906 C SER A 57 12.280 5.673 -1.113 1.00 9.44 C ATOM 907 O SER A 57 13.084 5.983 -0.236 1.00 10.91 O ATOM 908 CB SER A 57 13.345 4.312 -2.920 1.00 10.32 C ATOM 909 OG SER A 57 12.785 4.927 -4.075 1.00 13.59 O ATOM 0 H SER A 57 11.035 3.404 -2.986 1.00 8.92 H new ATOM 0 HA SER A 57 12.721 3.621 -0.898 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.248 4.850 -2.632 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.646 3.294 -3.168 1.00 10.32 H new ATOM 0 HG SER A 57 13.444 4.923 -4.800 1.00 13.59 H new ATOM 915 N ASP A 58 11.353 6.520 -1.536 1.00 9.11 N ATOM 916 CA ASP A 58 11.149 7.806 -1.009 1.00 7.91 C ATOM 917 C ASP A 58 10.593 7.784 0.441 1.00 9.12 C ATOM 918 O ASP A 58 10.802 8.756 1.229 1.00 8.61 O ATOM 919 CB ASP A 58 10.108 8.479 -1.906 1.00 8.41 C ATOM 920 CG ASP A 58 9.893 9.942 -1.808 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.886 10.696 -1.743 1.00 10.05 O ATOM 922 OD2 ASP A 58 8.747 10.476 -1.877 1.00 11.70 O ATOM 0 H ASP A 58 10.707 6.292 -2.292 1.00 9.11 H new ATOM 0 HA ASP A 58 12.104 8.330 -0.979 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.376 8.257 -2.939 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.150 7.995 -1.714 1.00 8.41 H new ATOM 927 N TYR A 59 9.997 6.639 0.848 1.00 7.97 N ATOM 928 CA TYR A 59 9.504 6.341 2.227 1.00 8.45 C ATOM 929 C TYR A 59 10.385 5.390 3.016 1.00 10.98 C ATOM 930 O TYR A 59 9.986 5.004 4.135 1.00 12.95 O ATOM 931 CB TYR A 59 8.137 5.650 2.185 1.00 7.94 C ATOM 932 CG TYR A 59 7.068 6.688 1.933 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.725 7.647 2.859 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.386 6.575 0.742 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.590 8.423 2.664 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.362 7.466 0.460 1.00 6.52 C ATOM 937 CZ TYR A 59 4.934 8.387 1.432 1.00 6.76 C ATOM 938 OH TYR A 59 3.794 9.131 1.193 1.00 7.63 O ATOM 0 H TYR A 59 9.837 5.863 0.206 1.00 7.97 H new ATOM 0 HA TYR A 59 9.484 7.320 2.706 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.121 4.895 1.399 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.947 5.135 3.126 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.338 7.796 3.736 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.646 5.801 0.035 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.217 9.050 3.460 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.891 7.452 -0.512 1.00 6.52 H new ATOM 0 HH TYR A 59 4.045 10.010 0.839 1.00 7.63 H new ATOM 948 N ASN A 60 11.516 4.987 2.439 1.00 12.38 N ATOM 949 CA ASN A 60 12.649 4.147 2.990 1.00 13.94 C ATOM 950 C ASN A 60 12.217 2.735 3.435 1.00 14.16 C ATOM 951 O ASN A 60 12.741 2.201 4.440 1.00 14.26 O ATOM 952 CB ASN A 60 13.318 4.889 4.198 1.00 19.23 C ATOM 953 CG ASN A 60 13.743 6.315 3.848 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.326 6.645 2.855 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.481 7.271 4.791 1.00 24.09 N ATOM 0 H ASN A 60 11.710 5.253 1.474 1.00 12.38 H new ATOM 0 HA ASN A 60 13.357 4.015 2.172 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.620 4.917 5.035 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.190 4.325 4.529 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.780 8.234 4.638 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.986 7.021 5.647 1.00 24.09 H new ATOM 962 N ILE A 61 11.213 2.203 2.706 1.00 11.08 N ATOM 963 CA ILE A 61 10.643 0.889 2.802 1.00 11.78 C ATOM 964 C ILE A 61 11.699 -0.152 2.455 1.00 13.74 C ATOM 965 O ILE A 61 12.133 -0.284 1.311 1.00 14.60 O ATOM 966 CB ILE A 61 9.340 0.751 2.026 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.245 1.644 2.694 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.895 -0.725 1.841 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.914 1.743 1.922 1.00 11.42 C ATOM 0 H ILE A 61 10.757 2.751 1.977 1.00 11.08 H new ATOM 0 HA ILE A 61 10.342 0.708 3.834 1.00 11.78 H new ATOM 0 HB ILE A 61 9.503 1.110 1.010 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.040 1.254 3.691 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.647 2.649 2.822 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.961 -0.756 1.281 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.664 -1.271 1.295 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.748 -1.186 2.818 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.223 2.385 2.469 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.097 2.166 0.934 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.480 0.749 1.817 1.00 11.42 H new ATOM 981 N GLN A 62 12.169 -1.000 3.409 1.00 13.97 N ATOM 982 CA GLN A 62 13.102 -2.076 3.229 1.00 15.52 C ATOM 983 C GLN A 62 12.275 -3.358 2.916 1.00 13.94 C ATOM 984 O GLN A 62 11.048 -3.327 2.898 1.00 12.15 O ATOM 985 CB GLN A 62 13.970 -2.351 4.492 1.00 19.53 C ATOM 986 CG GLN A 62 14.817 -1.142 4.908 1.00 26.38 C ATOM 987 CD GLN A 62 15.514 -1.475 6.264 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.029 -1.058 7.293 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.666 -2.211 6.207 1.00 32.71 N ATOM 0 H GLN A 62 11.867 -0.919 4.380 1.00 13.97 H new ATOM 0 HA GLN A 62 13.784 -1.802 2.424 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.319 -2.635 5.319 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.627 -3.199 4.298 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.561 -0.919 4.143 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.190 -0.256 5.011 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.022 -2.532 5.307 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.169 -2.438 7.065 1.00 32.71 H new ATOM 998 N LYS A 63 13.010 -4.498 2.610 1.00 11.73 N ATOM 999 CA LYS A 63 12.407 -5.794 2.512 1.00 11.97 C ATOM 1000 C LYS A 63 11.781 -6.257 3.800 1.00 10.41 C ATOM 1001 O LYS A 63 12.258 -6.084 4.923 1.00 9.59 O ATOM 1002 CB LYS A 63 13.350 -6.941 2.040 1.00 13.73 C ATOM 1003 CG LYS A 63 14.152 -7.850 3.127 1.00 16.98 C ATOM 1004 CD LYS A 63 14.999 -8.952 2.410 1.00 20.19 C ATOM 1005 CE LYS A 63 16.142 -9.696 3.152 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.632 -10.169 4.516 1.00 25.97 N ATOM 0 H LYS A 63 14.015 -4.492 2.436 1.00 11.73 H new ATOM 0 HA LYS A 63 11.653 -5.622 1.744 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.752 -7.620 1.432 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.095 -6.495 1.381 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.805 -7.216 3.727 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.444 -8.317 3.811 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.301 -9.711 2.058 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.440 -8.490 1.527 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.481 -10.547 2.562 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.999 -9.035 3.280 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.420 -10.578 5.058 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.235 -9.361 5.037 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.895 -10.890 4.380 1.00 25.97 H new ATOM 1020 N GLU A 64 10.644 -6.987 3.649 1.00 10.04 N ATOM 1021 CA GLU A 64 9.961 -7.784 4.690 1.00 10.94 C ATOM 1022 C GLU A 64 9.187 -6.886 5.620 1.00 9.74 C ATOM 1023 O GLU A 64 8.676 -7.254 6.653 1.00 9.42 O ATOM 1024 CB GLU A 64 10.868 -8.874 5.336 1.00 18.31 C ATOM 1025 CG GLU A 64 11.205 -10.030 4.337 1.00 24.16 C ATOM 1026 CD GLU A 64 12.202 -11.004 4.834 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.023 -11.674 5.832 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.186 -11.174 4.030 1.00 31.72 O ATOM 0 H GLU A 64 10.160 -7.034 2.753 1.00 10.04 H new ATOM 0 HA GLU A 64 9.201 -8.408 4.220 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.794 -8.415 5.683 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.369 -9.287 6.212 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.285 -10.563 4.095 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.574 -9.594 3.409 1.00 24.16 H new ATOM 1035 N SER A 65 9.023 -5.596 5.213 1.00 6.85 N ATOM 1036 CA SER A 65 8.222 -4.528 5.809 1.00 6.90 C ATOM 1037 C SER A 65 6.753 -4.932 5.888 1.00 4.72 C ATOM 1038 O SER A 65 6.200 -5.412 4.874 1.00 3.91 O ATOM 1039 CB SER A 65 8.235 -3.184 5.025 1.00 7.28 C ATOM 1040 OG SER A 65 9.511 -2.577 5.005 1.00 10.56 O ATOM 0 H SER A 65 9.502 -5.262 4.377 1.00 6.85 H new ATOM 0 HA SER A 65 8.684 -4.379 6.785 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.906 -3.362 4.001 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.518 -2.498 5.476 1.00 7.28 H new ATOM 0 HG SER A 65 9.987 -2.842 4.190 1.00 10.56 H new ATOM 1046 N THR A 66 6.163 -4.555 7.021 1.00 4.48 N ATOM 1047 CA THR A 66 4.771 -4.847 7.391 1.00 3.80 C ATOM 1048 C THR A 66 3.954 -3.558 7.256 1.00 4.60 C ATOM 1049 O THR A 66 3.997 -2.611 8.009 1.00 5.33 O ATOM 1050 CB THR A 66 4.499 -5.506 8.761 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.980 -6.805 8.817 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.968 -5.667 9.155 1.00 3.40 C ATOM 0 H THR A 66 6.655 -4.018 7.735 1.00 4.48 H new ATOM 0 HA THR A 66 4.468 -5.628 6.694 1.00 3.80 H new ATOM 0 HB THR A 66 4.998 -4.813 9.439 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.790 -7.186 9.700 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.892 -6.140 10.134 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.496 -4.685 9.189 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.464 -6.286 8.413 1.00 3.40 H new ATOM 1060 N LEU A 67 3.179 -3.479 6.160 1.00 4.17 N ATOM 1061 CA LEU A 67 2.301 -2.345 5.836 1.00 3.85 C ATOM 1062 C LEU A 67 0.914 -2.665 6.333 1.00 3.80 C ATOM 1063 O LEU A 67 0.636 -3.838 6.666 1.00 5.54 O ATOM 1064 CB LEU A 67 2.248 -2.181 4.288 1.00 7.18 C ATOM 1065 CG LEU A 67 3.416 -1.569 3.486 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.588 -2.485 3.217 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.029 -0.730 2.291 1.00 11.66 C ATOM 0 H LEU A 67 3.146 -4.220 5.460 1.00 4.17 H new ATOM 0 HA LEU A 67 2.673 -1.430 6.298 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.069 -3.173 3.874 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.366 -1.579 4.067 1.00 7.18 H new ATOM 0 HG LEU A 67 3.799 -0.849 4.210 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.346 -1.948 2.647 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.014 -2.819 4.163 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.250 -3.350 2.646 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.929 -0.352 1.805 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.464 -1.340 1.586 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.415 0.109 2.619 1.00 11.66 H new ATOM 1079 N HIS A 68 0.022 -1.683 6.343 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.402 -1.856 6.643 1.00 4.17 C ATOM 1081 C HIS A 68 -2.258 -1.219 5.562 1.00 5.32 C ATOM 1082 O HIS A 68 -2.126 -0.058 5.127 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.791 -1.185 8.000 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.263 -2.027 9.122 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.080 -1.951 9.524 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.815 -2.956 9.935 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.189 -2.735 10.571 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.881 -3.385 10.850 1.00 16.30 N ATOM 0 H HIS A 68 0.271 -0.716 6.138 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.579 -2.930 6.697 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.377 -0.178 8.056 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.874 -1.089 8.077 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.834 -3.308 9.875 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.099 -2.825 11.146 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.012 -4.073 11.592 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.199 -2.021 5.096 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.178 -1.600 4.122 1.00 3.97 C ATOM 1098 C LEU A 69 -5.443 -1.226 4.881 1.00 5.07 C ATOM 1099 O LEU A 69 -5.800 -1.906 5.850 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.479 -2.826 3.175 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.507 -2.522 2.058 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.150 -1.304 1.131 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.676 -3.759 1.147 1.00 9.96 C ATOM 0 H LEU A 69 -3.302 -2.992 5.389 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.824 -0.754 3.533 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.547 -3.155 2.716 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.848 -3.656 3.778 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.421 -2.263 2.593 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.932 -1.175 0.383 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.071 -0.399 1.733 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.199 -1.492 0.633 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.401 -3.538 0.364 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.717 -4.011 0.694 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.029 -4.602 1.740 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.050 -0.051 4.559 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.187 0.568 5.179 1.00 6.26 C ATOM 1117 C VAL A 70 -8.239 0.863 4.131 1.00 9.22 C ATOM 1118 O VAL A 70 -7.938 1.327 3.015 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.827 1.805 6.022 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.999 2.481 6.727 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.807 1.471 7.128 1.00 8.54 C ATOM 0 H VAL A 70 -5.701 0.514 3.785 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.600 -0.139 5.898 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.424 2.488 5.274 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.637 3.340 7.292 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.726 2.814 5.986 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.472 1.773 7.407 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.581 2.372 7.699 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.226 0.716 7.793 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.892 1.089 6.676 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.486 0.642 4.429 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.611 1.116 3.653 1.00 16.06 C ATOM 1133 C LEU A 71 -10.812 2.572 4.046 1.00 18.09 C ATOM 1134 O LEU A 71 -11.219 2.821 5.199 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.805 0.118 3.943 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.923 0.104 2.915 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.969 -1.068 3.089 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.693 1.418 2.912 1.00 19.57 C ATOM 0 H LEU A 71 -9.766 0.106 5.251 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.491 1.117 2.570 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.399 -0.890 4.023 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.233 0.367 4.914 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.404 -0.053 1.970 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.729 -0.996 2.311 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.457 -2.027 3.009 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.443 -0.990 4.067 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.485 1.374 2.165 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.131 1.585 3.896 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.014 2.237 2.673 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.480 3.539 3.201 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.609 5.002 3.501 1.00 25.83 C ATOM 1152 C ARG A 72 -12.061 5.410 3.766 1.00 27.74 C ATOM 1153 O ARG A 72 -12.957 5.385 2.926 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.122 5.878 2.275 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.004 7.356 2.693 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.282 8.069 1.579 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.259 9.502 2.012 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.405 10.398 1.517 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.295 10.190 0.847 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.615 11.637 1.939 1.00 35.02 N ATOM 0 H ARG A 72 -10.107 3.352 2.270 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.997 5.175 4.386 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.158 5.515 1.919 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.825 5.781 1.447 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.990 7.791 2.855 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.456 7.450 3.631 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.274 7.678 1.444 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.801 7.949 0.628 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.928 9.807 2.719 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.991 9.237 0.646 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.736 10.981 0.527 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.378 11.833 2.587 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.013 12.395 1.616 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.299 5.885 5.002 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.636 6.489 5.308 1.00 30.76 C ATOM 1176 C LEU A 73 -13.388 8.019 5.430 1.00 32.18 C ATOM 1177 O LEU A 73 -12.361 8.551 5.791 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.278 5.989 6.586 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.472 4.475 6.613 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.952 4.088 8.019 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.371 3.979 5.537 1.00 29.11 C ATOM 0 H LEU A 73 -11.634 5.872 5.775 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.330 6.212 4.515 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.660 6.284 7.434 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.246 6.474 6.712 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.521 3.986 6.403 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.100 3.009 8.069 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.204 4.386 8.754 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.894 4.593 8.234 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.466 2.896 5.613 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.354 4.438 5.644 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.953 4.239 4.565 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.366 8.811 5.066 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.303 10.206 4.862 1.00 35.33 C ATOM 1195 C ARG A 74 -14.757 10.985 6.054 1.00 36.22 C ATOM 1196 O ARG A 74 -15.143 12.129 6.094 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.213 10.587 3.652 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.805 9.986 2.301 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.451 10.514 1.811 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.059 9.753 0.642 1.00 41.13 N ATOM 1201 CZ ARG A 74 -11.965 10.047 -0.065 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.372 11.234 -0.037 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -11.492 9.100 -0.858 1.00 41.93 N ATOM 0 H ARG A 74 -15.303 8.446 4.894 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.259 10.456 4.675 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.233 10.275 3.875 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.226 11.673 3.557 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.758 8.901 2.389 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.571 10.213 1.559 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.523 11.574 1.567 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.700 10.418 2.595 1.00 39.75 H new ATOM 0 HE ARG A 74 -13.638 8.966 0.349 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -11.751 11.980 0.547 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -10.537 11.401 -0.599 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.961 8.196 -0.908 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -10.658 9.274 -1.419 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.806 10.270 7.181 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.003 10.879 8.464 1.00 36.07 C ATOM 1219 C GLY A 75 -13.691 11.482 9.043 1.00 36.16 C ATOM 1220 O GLY A 75 -13.737 12.288 9.958 1.00 36.26 O ATOM 0 H GLY A 75 -14.709 9.255 7.211 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.754 11.665 8.379 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.396 10.137 9.159 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.531 11.093 8.470 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.194 11.480 8.883 1.00 36.19 C ATOM 1226 C GLY A 76 -10.193 10.982 7.857 1.00 36.20 C ATOM 1227 O GLY A 76 -10.301 11.251 6.630 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.238 10.303 8.293 1.00 0.00 O ATOM 0 H GLY A 76 -12.518 10.467 7.665 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.129 12.564 8.977 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.967 11.061 9.863 1.00 36.19 H new TER 1232 GLY A 76