USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.631 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.201 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0.051 (180deg=0.051) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0316) USER MOD Single : A 6 ASN : amide:sc= -0.155 X(o=-0.16,f=-0.49) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 26 LYS NZ :NH3+ -148:sc= 1.03 (180deg=0.326) USER MOD Single : A 27 HIS : no HD1:sc= -1.01 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.805 -0.777 -0.451 1.00 62.14 N ATOM 2 CA MET A 1 5.636 0.053 -0.184 1.00 44.13 C ATOM 3 C MET A 1 5.602 1.259 -1.117 1.00 53.43 C ATOM 4 O MET A 1 6.616 1.926 -1.326 1.00 30.52 O ATOM 5 CB MET A 1 5.638 0.520 1.273 1.00 43.35 C ATOM 6 CG MET A 1 4.341 0.223 2.008 1.00 44.13 C ATOM 7 SD MET A 1 3.747 1.631 2.965 1.00 63.20 S ATOM 8 CE MET A 1 4.262 1.160 4.615 1.00 71.23 C ATOM 0 H1 MET A 1 6.807 -1.592 0.196 1.00 62.14 H new ATOM 0 H2 MET A 1 6.773 -1.115 -1.434 1.00 62.14 H new ATOM 0 H3 MET A 1 7.669 -0.217 -0.305 1.00 62.14 H new ATOM 0 HA MET A 1 4.745 -0.548 -0.364 1.00 44.13 H new ATOM 0 HB2 MET A 1 6.463 0.039 1.799 1.00 43.35 H new ATOM 0 HB3 MET A 1 5.825 1.594 1.302 1.00 43.35 H new ATOM 0 HG2 MET A 1 3.578 -0.069 1.287 1.00 44.13 H new ATOM 0 HG3 MET A 1 4.492 -0.627 2.674 1.00 44.13 H new ATOM 0 HE1 MET A 1 3.965 1.933 5.323 1.00 71.23 H new ATOM 0 HE2 MET A 1 3.789 0.217 4.888 1.00 71.23 H new ATOM 0 HE3 MET A 1 5.345 1.043 4.639 1.00 71.23 H new ATOM 18 N LYS A 2 4.429 1.535 -1.677 1.00 14.41 N ATOM 19 CA LYS A 2 4.261 2.662 -2.587 1.00 52.02 C ATOM 20 C LYS A 2 5.221 2.555 -3.768 1.00 13.32 C ATOM 21 O LYS A 2 6.147 3.355 -3.902 1.00 11.32 O ATOM 22 CB LYS A 2 4.491 3.981 -1.847 1.00 10.34 C ATOM 23 CG LYS A 2 3.235 4.547 -1.206 1.00 70.34 C ATOM 24 CD LYS A 2 2.992 3.948 0.169 1.00 3.20 C ATOM 25 CE LYS A 2 2.999 5.017 1.251 1.00 5.11 C ATOM 26 NZ LYS A 2 4.304 5.073 1.967 1.00 20.10 N ATOM 0 H LYS A 2 3.580 0.993 -1.516 1.00 14.41 H new ATOM 0 HA LYS A 2 3.240 2.640 -2.968 1.00 52.02 H new ATOM 0 HB2 LYS A 2 5.245 3.828 -1.075 1.00 10.34 H new ATOM 0 HB3 LYS A 2 4.894 4.714 -2.546 1.00 10.34 H new ATOM 0 HG2 LYS A 2 3.325 5.630 -1.121 1.00 70.34 H new ATOM 0 HG3 LYS A 2 2.377 4.348 -1.848 1.00 70.34 H new ATOM 0 HD2 LYS A 2 2.034 3.427 0.176 1.00 3.20 H new ATOM 0 HD3 LYS A 2 3.760 3.205 0.385 1.00 3.20 H new ATOM 0 HE2 LYS A 2 2.788 5.988 0.803 1.00 5.11 H new ATOM 0 HE3 LYS A 2 2.201 4.816 1.966 1.00 5.11 H new ATOM 0 HZ1 LYS A 2 4.268 5.814 2.696 1.00 20.10 H new ATOM 0 HZ2 LYS A 2 4.493 4.154 2.416 1.00 20.10 H new ATOM 0 HZ3 LYS A 2 5.063 5.290 1.290 1.00 20.10 H new ATOM 40 N PHE A 3 4.993 1.563 -4.622 1.00 53.42 N ATOM 41 CA PHE A 3 5.837 1.353 -5.792 1.00 63.21 C ATOM 42 C PHE A 3 5.818 2.576 -6.704 1.00 42.10 C ATOM 43 O PHE A 3 4.980 3.465 -6.553 1.00 11.04 O ATOM 44 CB PHE A 3 5.373 0.118 -6.567 1.00 21.20 C ATOM 45 CG PHE A 3 5.908 -1.172 -6.015 1.00 23.51 C ATOM 46 CD1 PHE A 3 5.733 -1.495 -4.679 1.00 22.31 C ATOM 47 CD2 PHE A 3 6.587 -2.062 -6.832 1.00 21.21 C ATOM 48 CE1 PHE A 3 6.224 -2.682 -4.168 1.00 1.03 C ATOM 49 CE2 PHE A 3 7.080 -3.250 -6.326 1.00 72.54 C ATOM 50 CZ PHE A 3 6.899 -3.560 -4.992 1.00 63.25 C ATOM 0 H PHE A 3 4.231 0.892 -4.526 1.00 53.42 H new ATOM 0 HA PHE A 3 6.859 1.195 -5.447 1.00 63.21 H new ATOM 0 HB2 PHE A 3 4.284 0.083 -6.560 1.00 21.20 H new ATOM 0 HB3 PHE A 3 5.682 0.215 -7.608 1.00 21.20 H new ATOM 0 HD1 PHE A 3 5.207 -0.811 -4.029 1.00 22.31 H new ATOM 0 HD2 PHE A 3 6.733 -1.825 -7.876 1.00 21.21 H new ATOM 0 HE1 PHE A 3 6.080 -2.922 -3.125 1.00 1.03 H new ATOM 0 HE2 PHE A 3 7.607 -3.936 -6.973 1.00 72.54 H new ATOM 0 HZ PHE A 3 7.285 -4.487 -4.595 1.00 63.25 H new ATOM 60 N LYS A 4 6.749 2.615 -7.652 1.00 31.25 N ATOM 61 CA LYS A 4 6.841 3.727 -8.590 1.00 13.24 C ATOM 62 C LYS A 4 6.539 3.266 -10.012 1.00 22.11 C ATOM 63 O LYS A 4 6.060 4.042 -10.838 1.00 53.34 O ATOM 64 CB LYS A 4 8.234 4.357 -8.531 1.00 22.00 C ATOM 65 CG LYS A 4 8.729 4.608 -7.117 1.00 64.21 C ATOM 66 CD LYS A 4 9.827 3.631 -6.729 1.00 53.11 C ATOM 67 CE LYS A 4 11.184 4.085 -7.244 1.00 23.33 C ATOM 68 NZ LYS A 4 11.740 5.202 -6.432 1.00 0.44 N ATOM 0 H LYS A 4 7.451 1.888 -7.791 1.00 31.25 H new ATOM 0 HA LYS A 4 6.100 4.473 -8.304 1.00 13.24 H new ATOM 0 HB2 LYS A 4 8.941 3.704 -9.044 1.00 22.00 H new ATOM 0 HB3 LYS A 4 8.220 5.301 -9.075 1.00 22.00 H new ATOM 0 HG2 LYS A 4 9.104 5.628 -7.037 1.00 64.21 H new ATOM 0 HG3 LYS A 4 7.897 4.519 -6.418 1.00 64.21 H new ATOM 0 HD2 LYS A 4 9.862 3.534 -5.644 1.00 53.11 H new ATOM 0 HD3 LYS A 4 9.596 2.644 -7.130 1.00 53.11 H new ATOM 0 HE2 LYS A 4 11.878 3.245 -7.229 1.00 23.33 H new ATOM 0 HE3 LYS A 4 11.091 4.402 -8.283 1.00 23.33 H new ATOM 0 HZ1 LYS A 4 12.730 5.370 -6.704 1.00 0.44 H new ATOM 0 HZ2 LYS A 4 11.184 6.064 -6.601 1.00 0.44 H new ATOM 0 HZ3 LYS A 4 11.696 4.953 -5.423 1.00 0.44 H new ATOM 82 N PHE A 5 6.822 1.998 -10.290 1.00 72.41 N ATOM 83 CA PHE A 5 6.580 1.433 -11.613 1.00 22.23 C ATOM 84 C PHE A 5 5.166 0.870 -11.714 1.00 33.35 C ATOM 85 O PHE A 5 4.545 0.909 -12.775 1.00 12.12 O ATOM 86 CB PHE A 5 7.601 0.334 -11.916 1.00 4.41 C ATOM 87 CG PHE A 5 9.020 0.827 -11.950 1.00 12.44 C ATOM 88 CD1 PHE A 5 9.389 1.858 -12.798 1.00 52.53 C ATOM 89 CD2 PHE A 5 9.984 0.259 -11.133 1.00 42.10 C ATOM 90 CE1 PHE A 5 10.693 2.315 -12.832 1.00 22.24 C ATOM 91 CE2 PHE A 5 11.290 0.711 -11.162 1.00 12.44 C ATOM 92 CZ PHE A 5 11.645 1.740 -12.013 1.00 21.42 C ATOM 0 H PHE A 5 7.219 1.342 -9.617 1.00 72.41 H new ATOM 0 HA PHE A 5 6.687 2.232 -12.347 1.00 22.23 H new ATOM 0 HB2 PHE A 5 7.515 -0.449 -11.162 1.00 4.41 H new ATOM 0 HB3 PHE A 5 7.359 -0.120 -12.877 1.00 4.41 H new ATOM 0 HD1 PHE A 5 8.648 2.311 -13.441 1.00 52.53 H new ATOM 0 HD2 PHE A 5 9.712 -0.546 -10.466 1.00 42.10 H new ATOM 0 HE1 PHE A 5 10.967 3.120 -13.498 1.00 22.24 H new ATOM 0 HE2 PHE A 5 12.032 0.260 -10.520 1.00 12.44 H new ATOM 0 HZ PHE A 5 12.665 2.094 -12.038 1.00 21.42 H new ATOM 102 N ASN A 6 4.663 0.345 -10.600 1.00 43.24 N ATOM 103 CA ASN A 6 3.323 -0.228 -10.563 1.00 14.53 C ATOM 104 C ASN A 6 2.295 0.756 -11.115 1.00 2.14 C ATOM 105 O ASN A 6 2.532 1.962 -11.192 1.00 64.31 O ATOM 106 CB ASN A 6 2.953 -0.619 -9.131 1.00 14.34 C ATOM 107 CG ASN A 6 3.155 -2.098 -8.865 1.00 12.03 C ATOM 108 OD1 ASN A 6 4.048 -2.726 -9.434 1.00 12.12 O ATOM 109 ND2 ASN A 6 2.323 -2.662 -7.996 1.00 43.13 N ATOM 0 H ASN A 6 5.164 0.305 -9.712 1.00 43.24 H new ATOM 0 HA ASN A 6 3.319 -1.120 -11.189 1.00 14.53 H new ATOM 0 HB2 ASN A 6 3.557 -0.041 -8.432 1.00 14.34 H new ATOM 0 HB3 ASN A 6 1.911 -0.358 -8.944 1.00 14.34 H new ATOM 0 HD21 ASN A 6 2.410 -3.654 -7.777 1.00 43.13 H new ATOM 0 HD22 ASN A 6 1.597 -2.103 -7.548 1.00 43.13 H new ATOM 116 N PRO A 7 1.125 0.231 -11.507 1.00 51.23 N ATOM 117 CA PRO A 7 0.037 1.045 -12.058 1.00 2.23 C ATOM 118 C PRO A 7 -0.606 1.941 -11.005 1.00 12.31 C ATOM 119 O PRO A 7 -1.055 3.048 -11.306 1.00 70.11 O ATOM 120 CB PRO A 7 -0.966 0.004 -12.559 1.00 75.21 C ATOM 121 CG PRO A 7 -0.703 -1.206 -11.731 1.00 24.02 C ATOM 122 CD PRO A 7 0.773 -1.197 -11.444 1.00 24.44 C ATOM 0 HA PRO A 7 0.389 1.725 -12.834 1.00 2.23 H new ATOM 0 HB2 PRO A 7 -1.992 0.352 -12.437 1.00 75.21 H new ATOM 0 HB3 PRO A 7 -0.824 -0.204 -13.620 1.00 75.21 H new ATOM 0 HG2 PRO A 7 -1.281 -1.180 -10.807 1.00 24.02 H new ATOM 0 HG3 PRO A 7 -0.992 -2.113 -12.262 1.00 24.02 H new ATOM 0 HD2 PRO A 7 0.994 -1.622 -10.465 1.00 24.44 H new ATOM 0 HD3 PRO A 7 1.329 -1.780 -12.178 1.00 24.44 H new ATOM 130 N THR A 8 -0.648 1.457 -9.767 1.00 42.15 N ATOM 131 CA THR A 8 -1.237 2.214 -8.670 1.00 62.10 C ATOM 132 C THR A 8 -0.534 3.554 -8.486 1.00 65.24 C ATOM 133 O THR A 8 -1.078 4.474 -7.877 1.00 72.54 O ATOM 134 CB THR A 8 -1.172 1.428 -7.347 1.00 72.41 C ATOM 135 OG1 THR A 8 -2.074 1.999 -6.393 1.00 73.10 O ATOM 136 CG2 THR A 8 0.241 1.433 -6.783 1.00 35.40 C ATOM 0 H THR A 8 -0.281 0.544 -9.500 1.00 42.15 H new ATOM 0 HA THR A 8 -2.281 2.387 -8.931 1.00 62.10 H new ATOM 0 HB THR A 8 -1.462 0.397 -7.548 1.00 72.41 H new ATOM 0 HG1 THR A 8 -2.028 1.493 -5.555 1.00 73.10 H new ATOM 0 HG21 THR A 8 0.262 0.872 -5.849 1.00 35.40 H new ATOM 0 HG22 THR A 8 0.920 0.971 -7.499 1.00 35.40 H new ATOM 0 HG23 THR A 8 0.555 2.460 -6.596 1.00 35.40 H new ATOM 144 N GLY A 9 0.681 3.658 -9.018 1.00 72.42 N ATOM 145 CA GLY A 9 1.439 4.890 -8.902 1.00 75.23 C ATOM 146 C GLY A 9 0.647 6.102 -9.353 1.00 22.40 C ATOM 147 O GLY A 9 0.700 7.158 -8.722 1.00 30.34 O ATOM 0 H GLY A 9 1.153 2.911 -9.527 1.00 72.42 H new ATOM 0 HA2 GLY A 9 1.748 5.027 -7.866 1.00 75.23 H new ATOM 0 HA3 GLY A 9 2.348 4.811 -9.498 1.00 75.23 H new ATOM 151 N THR A 10 -0.088 5.952 -10.450 1.00 74.32 N ATOM 152 CA THR A 10 -0.892 7.043 -10.987 1.00 22.12 C ATOM 153 C THR A 10 -2.152 7.257 -10.157 1.00 12.53 C ATOM 154 O THR A 10 -2.447 8.377 -9.737 1.00 60.00 O ATOM 155 CB THR A 10 -1.293 6.778 -12.450 1.00 73.01 C ATOM 156 OG1 THR A 10 -0.125 6.547 -13.245 1.00 3.53 O ATOM 157 CG2 THR A 10 -2.075 7.953 -13.018 1.00 32.12 C ATOM 0 H THR A 10 -0.143 5.085 -10.984 1.00 74.32 H new ATOM 0 HA THR A 10 -0.275 7.941 -10.944 1.00 22.12 H new ATOM 0 HB THR A 10 -1.929 5.893 -12.474 1.00 73.01 H new ATOM 0 HG1 THR A 10 -0.389 6.378 -14.173 1.00 3.53 H new ATOM 0 HG21 THR A 10 -2.347 7.743 -14.052 1.00 32.12 H new ATOM 0 HG22 THR A 10 -2.979 8.107 -12.429 1.00 32.12 H new ATOM 0 HG23 THR A 10 -1.460 8.852 -12.980 1.00 32.12 H new ATOM 165 N ILE A 11 -2.892 6.179 -9.923 1.00 22.30 N ATOM 166 CA ILE A 11 -4.120 6.250 -9.141 1.00 61.10 C ATOM 167 C ILE A 11 -3.868 6.887 -7.779 1.00 21.34 C ATOM 168 O ILE A 11 -4.516 7.866 -7.409 1.00 53.05 O ATOM 169 CB ILE A 11 -4.739 4.854 -8.936 1.00 44.43 C ATOM 170 CG1 ILE A 11 -5.086 4.224 -10.286 1.00 72.33 C ATOM 171 CG2 ILE A 11 -5.975 4.947 -8.055 1.00 11.41 C ATOM 172 CD1 ILE A 11 -4.097 3.170 -10.734 1.00 11.43 C ATOM 0 H ILE A 11 -2.663 5.245 -10.264 1.00 22.30 H new ATOM 0 HA ILE A 11 -4.818 6.868 -9.705 1.00 61.10 H new ATOM 0 HB ILE A 11 -4.008 4.218 -8.436 1.00 44.43 H new ATOM 0 HG12 ILE A 11 -6.078 3.777 -10.225 1.00 72.33 H new ATOM 0 HG13 ILE A 11 -5.136 5.008 -11.041 1.00 72.33 H new ATOM 0 HG21 ILE A 11 -6.401 3.953 -7.920 1.00 11.41 H new ATOM 0 HG22 ILE A 11 -5.700 5.359 -7.084 1.00 11.41 H new ATOM 0 HG23 ILE A 11 -6.712 5.596 -8.529 1.00 11.41 H new ATOM 0 HD11 ILE A 11 -4.407 2.767 -11.698 1.00 11.43 H new ATOM 0 HD12 ILE A 11 -3.107 3.616 -10.828 1.00 11.43 H new ATOM 0 HD13 ILE A 11 -4.064 2.366 -9.999 1.00 11.43 H new ATOM 184 N VAL A 12 -2.920 6.325 -7.035 1.00 31.00 N ATOM 185 CA VAL A 12 -2.579 6.839 -5.714 1.00 14.41 C ATOM 186 C VAL A 12 -2.248 8.326 -5.772 1.00 14.42 C ATOM 187 O VAL A 12 -2.483 9.064 -4.815 1.00 15.24 O ATOM 188 CB VAL A 12 -1.383 6.082 -5.108 1.00 33.42 C ATOM 189 CG1 VAL A 12 -0.967 6.709 -3.786 1.00 54.53 C ATOM 190 CG2 VAL A 12 -1.723 4.610 -4.925 1.00 3.10 C ATOM 0 H VAL A 12 -2.375 5.513 -7.325 1.00 31.00 H new ATOM 0 HA VAL A 12 -3.453 6.688 -5.081 1.00 14.41 H new ATOM 0 HB VAL A 12 -0.542 6.155 -5.797 1.00 33.42 H new ATOM 0 HG11 VAL A 12 -0.120 6.160 -3.373 1.00 54.53 H new ATOM 0 HG12 VAL A 12 -0.681 7.748 -3.950 1.00 54.53 H new ATOM 0 HG13 VAL A 12 -1.801 6.669 -3.086 1.00 54.53 H new ATOM 0 HG21 VAL A 12 -0.867 4.089 -4.496 1.00 3.10 H new ATOM 0 HG22 VAL A 12 -2.578 4.515 -4.256 1.00 3.10 H new ATOM 0 HG23 VAL A 12 -1.968 4.170 -5.892 1.00 3.10 H new ATOM 200 N LYS A 13 -1.701 8.761 -6.902 1.00 12.52 N ATOM 201 CA LYS A 13 -1.339 10.161 -7.087 1.00 45.54 C ATOM 202 C LYS A 13 -2.574 11.011 -7.367 1.00 11.22 C ATOM 203 O LYS A 13 -2.648 12.171 -6.959 1.00 74.41 O ATOM 204 CB LYS A 13 -0.339 10.303 -8.237 1.00 62.55 C ATOM 205 CG LYS A 13 -0.893 11.053 -9.436 1.00 63.23 C ATOM 206 CD LYS A 13 0.135 11.161 -10.550 1.00 61.22 C ATOM 207 CE LYS A 13 0.960 12.433 -10.426 1.00 73.13 C ATOM 208 NZ LYS A 13 2.048 12.489 -11.441 1.00 51.54 N ATOM 0 H LYS A 13 -1.499 8.164 -7.704 1.00 12.52 H new ATOM 0 HA LYS A 13 -0.877 10.515 -6.165 1.00 45.54 H new ATOM 0 HB2 LYS A 13 0.549 10.821 -7.874 1.00 62.55 H new ATOM 0 HB3 LYS A 13 -0.021 9.310 -8.555 1.00 62.55 H new ATOM 0 HG2 LYS A 13 -1.781 10.542 -9.808 1.00 63.23 H new ATOM 0 HG3 LYS A 13 -1.205 12.051 -9.129 1.00 63.23 H new ATOM 0 HD2 LYS A 13 0.795 10.294 -10.523 1.00 61.22 H new ATOM 0 HD3 LYS A 13 -0.370 11.147 -11.516 1.00 61.22 H new ATOM 0 HE2 LYS A 13 0.310 13.300 -10.542 1.00 73.13 H new ATOM 0 HE3 LYS A 13 1.392 12.490 -9.427 1.00 73.13 H new ATOM 0 HZ1 LYS A 13 2.587 13.370 -11.324 1.00 51.54 H new ATOM 0 HZ2 LYS A 13 2.683 11.675 -11.314 1.00 51.54 H new ATOM 0 HZ3 LYS A 13 1.635 12.461 -12.395 1.00 51.54 H new ATOM 222 N LYS A 14 -3.543 10.427 -8.063 1.00 72.12 N ATOM 223 CA LYS A 14 -4.777 11.129 -8.395 1.00 75.40 C ATOM 224 C LYS A 14 -5.710 11.190 -7.189 1.00 65.01 C ATOM 225 O LYS A 14 -6.229 12.253 -6.846 1.00 43.13 O ATOM 226 CB LYS A 14 -5.483 10.437 -9.564 1.00 11.13 C ATOM 227 CG LYS A 14 -4.702 10.494 -10.865 1.00 54.44 C ATOM 228 CD LYS A 14 -4.354 11.924 -11.244 1.00 40.12 C ATOM 229 CE LYS A 14 -3.665 11.990 -12.599 1.00 34.22 C ATOM 230 NZ LYS A 14 -4.646 12.092 -13.715 1.00 61.50 N ATOM 0 H LYS A 14 -3.498 9.468 -8.408 1.00 72.12 H new ATOM 0 HA LYS A 14 -4.519 12.148 -8.685 1.00 75.40 H new ATOM 0 HB2 LYS A 14 -5.663 9.394 -9.303 1.00 11.13 H new ATOM 0 HB3 LYS A 14 -6.458 10.900 -9.715 1.00 11.13 H new ATOM 0 HG2 LYS A 14 -3.787 9.910 -10.767 1.00 54.44 H new ATOM 0 HG3 LYS A 14 -5.288 10.038 -11.663 1.00 54.44 H new ATOM 0 HD2 LYS A 14 -5.262 12.527 -11.267 1.00 40.12 H new ATOM 0 HD3 LYS A 14 -3.704 12.355 -10.483 1.00 40.12 H new ATOM 0 HE2 LYS A 14 -2.995 12.849 -12.624 1.00 34.22 H new ATOM 0 HE3 LYS A 14 -3.049 11.101 -12.737 1.00 34.22 H new ATOM 0 HZ1 LYS A 14 -4.138 12.135 -14.621 1.00 61.50 H new ATOM 0 HZ2 LYS A 14 -5.269 11.259 -13.707 1.00 61.50 H new ATOM 0 HZ3 LYS A 14 -5.217 12.953 -13.598 1.00 61.50 H new ATOM 244 N LEU A 15 -5.917 10.045 -6.549 1.00 23.24 N ATOM 245 CA LEU A 15 -6.785 9.969 -5.379 1.00 74.41 C ATOM 246 C LEU A 15 -6.322 10.934 -4.293 1.00 12.11 C ATOM 247 O LEU A 15 -7.132 11.471 -3.536 1.00 74.53 O ATOM 248 CB LEU A 15 -6.812 8.541 -4.831 1.00 25.21 C ATOM 249 CG LEU A 15 -7.802 7.584 -5.497 1.00 5.24 C ATOM 250 CD1 LEU A 15 -9.206 7.810 -4.958 1.00 61.24 C ATOM 251 CD2 LEU A 15 -7.774 7.755 -7.008 1.00 41.34 C ATOM 0 H LEU A 15 -5.496 9.156 -6.820 1.00 23.24 H new ATOM 0 HA LEU A 15 -7.792 10.253 -5.686 1.00 74.41 H new ATOM 0 HB2 LEU A 15 -5.811 8.119 -4.924 1.00 25.21 H new ATOM 0 HB3 LEU A 15 -7.042 8.586 -3.766 1.00 25.21 H new ATOM 0 HG LEU A 15 -7.505 6.562 -5.262 1.00 5.24 H new ATOM 0 HD11 LEU A 15 -9.897 7.121 -5.443 1.00 61.24 H new ATOM 0 HD12 LEU A 15 -9.215 7.636 -3.882 1.00 61.24 H new ATOM 0 HD13 LEU A 15 -9.513 8.836 -5.162 1.00 61.24 H new ATOM 0 HD21 LEU A 15 -8.484 7.066 -7.465 1.00 41.34 H new ATOM 0 HD22 LEU A 15 -8.046 8.779 -7.263 1.00 41.34 H new ATOM 0 HD23 LEU A 15 -6.772 7.542 -7.380 1.00 41.34 H new ATOM 263 N THR A 16 -5.013 11.153 -4.222 1.00 42.31 N ATOM 264 CA THR A 16 -4.441 12.055 -3.230 1.00 33.12 C ATOM 265 C THR A 16 -4.704 13.512 -3.594 1.00 70.54 C ATOM 266 O THR A 16 -4.804 14.371 -2.719 1.00 64.12 O ATOM 267 CB THR A 16 -2.923 11.840 -3.084 1.00 30.12 C ATOM 268 OG1 THR A 16 -2.657 10.498 -2.662 1.00 23.32 O ATOM 269 CG2 THR A 16 -2.332 12.819 -2.081 1.00 2.02 C ATOM 0 H THR A 16 -4.328 10.718 -4.840 1.00 42.31 H new ATOM 0 HA THR A 16 -4.926 11.828 -2.280 1.00 33.12 H new ATOM 0 HB THR A 16 -2.458 12.014 -4.055 1.00 30.12 H new ATOM 0 HG1 THR A 16 -2.365 9.965 -3.431 1.00 23.32 H new ATOM 0 HG21 THR A 16 -1.259 12.648 -1.995 1.00 2.02 H new ATOM 0 HG22 THR A 16 -2.511 13.839 -2.420 1.00 2.02 H new ATOM 0 HG23 THR A 16 -2.802 12.672 -1.109 1.00 2.02 H new ATOM 277 N GLN A 17 -4.816 13.781 -4.891 1.00 41.30 N ATOM 278 CA GLN A 17 -5.067 15.135 -5.370 1.00 54.22 C ATOM 279 C GLN A 17 -6.317 15.719 -4.720 1.00 54.33 C ATOM 280 O GLN A 17 -6.455 16.937 -4.598 1.00 63.24 O ATOM 281 CB GLN A 17 -5.220 15.140 -6.892 1.00 43.22 C ATOM 282 CG GLN A 17 -4.715 16.414 -7.550 1.00 43.21 C ATOM 283 CD GLN A 17 -4.114 16.165 -8.919 1.00 42.44 C ATOM 284 OE1 GLN A 17 -2.965 16.525 -9.181 1.00 34.22 O ATOM 285 NE2 GLN A 17 -4.889 15.547 -9.803 1.00 23.12 N ATOM 0 H GLN A 17 -4.737 13.080 -5.628 1.00 41.30 H new ATOM 0 HA GLN A 17 -4.213 15.755 -5.096 1.00 54.22 H new ATOM 0 HB2 GLN A 17 -4.680 14.288 -7.306 1.00 43.22 H new ATOM 0 HB3 GLN A 17 -6.272 15.003 -7.144 1.00 43.22 H new ATOM 0 HG2 GLN A 17 -5.539 17.122 -7.642 1.00 43.21 H new ATOM 0 HG3 GLN A 17 -3.966 16.878 -6.908 1.00 43.21 H new ATOM 0 HE21 GLN A 17 -5.835 15.266 -9.544 1.00 23.12 H new ATOM 0 HE22 GLN A 17 -4.538 15.353 -10.741 1.00 23.12 H new ATOM 294 N TYR A 18 -7.226 14.844 -4.305 1.00 72.14 N ATOM 295 CA TYR A 18 -8.467 15.273 -3.670 1.00 44.04 C ATOM 296 C TYR A 18 -8.338 15.246 -2.150 1.00 53.04 C ATOM 297 O TYR A 18 -9.004 16.005 -1.447 1.00 40.44 O ATOM 298 CB TYR A 18 -9.626 14.378 -4.111 1.00 50.14 C ATOM 299 CG TYR A 18 -9.883 14.410 -5.601 1.00 51.31 C ATOM 300 CD1 TYR A 18 -9.042 13.746 -6.485 1.00 41.24 C ATOM 301 CD2 TYR A 18 -10.966 15.105 -6.124 1.00 53.43 C ATOM 302 CE1 TYR A 18 -9.272 13.773 -7.847 1.00 53.43 C ATOM 303 CE2 TYR A 18 -11.205 15.137 -7.484 1.00 73.25 C ATOM 304 CZ TYR A 18 -10.356 14.470 -8.342 1.00 25.51 C ATOM 305 OH TYR A 18 -10.589 14.500 -9.698 1.00 33.44 O ATOM 0 H TYR A 18 -7.127 13.833 -4.397 1.00 72.14 H new ATOM 0 HA TYR A 18 -8.670 16.298 -3.981 1.00 44.04 H new ATOM 0 HB2 TYR A 18 -9.417 13.352 -3.809 1.00 50.14 H new ATOM 0 HB3 TYR A 18 -10.531 14.686 -3.588 1.00 50.14 H new ATOM 0 HD1 TYR A 18 -8.194 13.199 -6.101 1.00 41.24 H new ATOM 0 HD2 TYR A 18 -11.633 15.629 -5.456 1.00 53.43 H new ATOM 0 HE1 TYR A 18 -8.608 13.252 -8.520 1.00 53.43 H new ATOM 0 HE2 TYR A 18 -12.052 15.682 -7.873 1.00 73.25 H new ATOM 0 HH TYR A 18 -11.391 15.032 -9.880 1.00 33.44 H new ATOM 315 N GLU A 19 -7.476 14.365 -1.651 1.00 54.44 N ATOM 316 CA GLU A 19 -7.260 14.239 -0.215 1.00 33.21 C ATOM 317 C GLU A 19 -6.463 15.424 0.322 1.00 53.30 C ATOM 318 O GLU A 19 -6.715 15.905 1.427 1.00 13.51 O ATOM 319 CB GLU A 19 -6.527 12.933 0.100 1.00 75.00 C ATOM 320 CG GLU A 19 -7.292 11.689 -0.321 1.00 50.21 C ATOM 321 CD GLU A 19 -8.475 11.398 0.582 1.00 52.34 C ATOM 322 OE1 GLU A 19 -8.286 11.368 1.816 1.00 43.32 O ATOM 323 OE2 GLU A 19 -9.590 11.200 0.055 1.00 43.44 O ATOM 0 H GLU A 19 -6.917 13.729 -2.220 1.00 54.44 H new ATOM 0 HA GLU A 19 -8.235 14.228 0.273 1.00 33.21 H new ATOM 0 HB2 GLU A 19 -5.558 12.940 -0.400 1.00 75.00 H new ATOM 0 HB3 GLU A 19 -6.333 12.885 1.171 1.00 75.00 H new ATOM 0 HG2 GLU A 19 -7.643 11.812 -1.345 1.00 50.21 H new ATOM 0 HG3 GLU A 19 -6.617 10.833 -0.316 1.00 50.21 H new ATOM 330 N ILE A 20 -5.501 15.889 -0.468 1.00 31.02 N ATOM 331 CA ILE A 20 -4.668 17.018 -0.073 1.00 23.44 C ATOM 332 C ILE A 20 -5.520 18.218 0.324 1.00 52.21 C ATOM 333 O ILE A 20 -5.141 19.002 1.194 1.00 62.52 O ATOM 334 CB ILE A 20 -3.710 17.434 -1.205 1.00 20.24 C ATOM 335 CG1 ILE A 20 -2.818 16.257 -1.606 1.00 74.13 C ATOM 336 CG2 ILE A 20 -2.864 18.623 -0.773 1.00 35.41 C ATOM 337 CD1 ILE A 20 -2.569 16.168 -3.096 1.00 15.43 C ATOM 0 H ILE A 20 -5.279 15.501 -1.385 1.00 31.02 H new ATOM 0 HA ILE A 20 -4.082 16.692 0.786 1.00 23.44 H new ATOM 0 HB ILE A 20 -4.302 17.729 -2.071 1.00 20.24 H new ATOM 0 HG12 ILE A 20 -1.862 16.344 -1.090 1.00 74.13 H new ATOM 0 HG13 ILE A 20 -3.280 15.330 -1.267 1.00 74.13 H new ATOM 0 HG21 ILE A 20 -2.192 18.905 -1.584 1.00 35.41 H new ATOM 0 HG22 ILE A 20 -3.514 19.464 -0.531 1.00 35.41 H new ATOM 0 HG23 ILE A 20 -2.279 18.353 0.106 1.00 35.41 H new ATOM 0 HD11 ILE A 20 -1.930 15.311 -3.307 1.00 15.43 H new ATOM 0 HD12 ILE A 20 -3.519 16.049 -3.617 1.00 15.43 H new ATOM 0 HD13 ILE A 20 -2.079 17.080 -3.438 1.00 15.43 H new ATOM 349 N ALA A 21 -6.675 18.355 -0.319 1.00 51.24 N ATOM 350 CA ALA A 21 -7.584 19.458 -0.031 1.00 62.13 C ATOM 351 C ALA A 21 -7.864 19.562 1.464 1.00 3.40 C ATOM 352 O ALA A 21 -7.839 20.653 2.035 1.00 70.22 O ATOM 353 CB ALA A 21 -8.884 19.286 -0.803 1.00 21.32 C ATOM 0 H ALA A 21 -7.003 17.716 -1.043 1.00 51.24 H new ATOM 0 HA ALA A 21 -7.105 20.384 -0.350 1.00 62.13 H new ATOM 0 HB1 ALA A 21 -9.553 20.117 -0.578 1.00 21.32 H new ATOM 0 HB2 ALA A 21 -8.673 19.269 -1.872 1.00 21.32 H new ATOM 0 HB3 ALA A 21 -9.359 18.349 -0.512 1.00 21.32 H new ATOM 359 N TRP A 22 -8.130 18.423 2.092 1.00 20.10 N ATOM 360 CA TRP A 22 -8.415 18.387 3.522 1.00 55.21 C ATOM 361 C TRP A 22 -7.328 19.107 4.312 1.00 13.02 C ATOM 362 O TRP A 22 -7.620 19.879 5.226 1.00 43.43 O ATOM 363 CB TRP A 22 -8.539 16.940 4.002 1.00 10.32 C ATOM 364 CG TRP A 22 -8.669 16.817 5.490 1.00 12.32 C ATOM 365 CD1 TRP A 22 -7.655 16.820 6.405 1.00 62.24 C ATOM 366 CD2 TRP A 22 -9.883 16.672 6.235 1.00 32.02 C ATOM 367 NE1 TRP A 22 -8.165 16.685 7.673 1.00 31.42 N ATOM 368 CE2 TRP A 22 -9.530 16.593 7.596 1.00 24.15 C ATOM 369 CE3 TRP A 22 -11.234 16.603 5.885 1.00 33.02 C ATOM 370 CZ2 TRP A 22 -10.479 16.447 8.604 1.00 0.25 C ATOM 371 CZ3 TRP A 22 -12.175 16.458 6.887 1.00 52.12 C ATOM 372 CH2 TRP A 22 -11.794 16.382 8.233 1.00 15.32 C ATOM 0 H TRP A 22 -8.154 17.512 1.634 1.00 20.10 H new ATOM 0 HA TRP A 22 -9.361 18.901 3.692 1.00 55.21 H new ATOM 0 HB2 TRP A 22 -9.407 16.481 3.529 1.00 10.32 H new ATOM 0 HB3 TRP A 22 -7.664 16.379 3.673 1.00 10.32 H new ATOM 0 HD1 TRP A 22 -6.606 16.915 6.166 1.00 62.24 H new ATOM 0 HE1 TRP A 22 -7.617 16.658 8.533 1.00 31.42 H new ATOM 0 HE3 TRP A 22 -11.537 16.662 4.850 1.00 33.02 H new ATOM 0 HZ2 TRP A 22 -10.187 16.387 9.642 1.00 0.25 H new ATOM 0 HZ3 TRP A 22 -13.222 16.402 6.628 1.00 52.12 H new ATOM 0 HH2 TRP A 22 -12.553 16.270 8.993 1.00 15.32 H new ATOM 383 N PHE A 23 -6.074 18.849 3.955 1.00 14.53 N ATOM 384 CA PHE A 23 -4.943 19.473 4.632 1.00 14.05 C ATOM 385 C PHE A 23 -4.775 20.923 4.187 1.00 63.30 C ATOM 386 O PHE A 23 -4.297 21.766 4.946 1.00 41.21 O ATOM 387 CB PHE A 23 -3.659 18.689 4.353 1.00 14.14 C ATOM 388 CG PHE A 23 -2.407 19.476 4.617 1.00 34.25 C ATOM 389 CD1 PHE A 23 -1.716 20.072 3.576 1.00 44.42 C ATOM 390 CD2 PHE A 23 -1.922 19.618 5.907 1.00 11.15 C ATOM 391 CE1 PHE A 23 -0.563 20.797 3.815 1.00 13.33 C ATOM 392 CE2 PHE A 23 -0.771 20.342 6.153 1.00 2.21 C ATOM 393 CZ PHE A 23 -0.090 20.931 5.106 1.00 41.43 C ATOM 0 H PHE A 23 -5.816 18.212 3.201 1.00 14.53 H new ATOM 0 HA PHE A 23 -5.141 19.462 5.704 1.00 14.05 H new ATOM 0 HB2 PHE A 23 -3.650 17.790 4.969 1.00 14.14 H new ATOM 0 HB3 PHE A 23 -3.661 18.362 3.313 1.00 14.14 H new ATOM 0 HD1 PHE A 23 -2.082 19.970 2.565 1.00 44.42 H new ATOM 0 HD2 PHE A 23 -2.449 19.158 6.729 1.00 11.15 H new ATOM 0 HE1 PHE A 23 -0.033 21.258 2.994 1.00 13.33 H new ATOM 0 HE2 PHE A 23 -0.404 20.447 7.163 1.00 2.21 H new ATOM 0 HZ PHE A 23 0.811 21.495 5.296 1.00 41.43 H new ATOM 403 N LYS A 24 -5.170 21.205 2.950 1.00 22.02 N ATOM 404 CA LYS A 24 -5.064 22.552 2.401 1.00 30.43 C ATOM 405 C LYS A 24 -5.907 23.535 3.207 1.00 44.30 C ATOM 406 O LYS A 24 -5.581 24.718 3.295 1.00 11.33 O ATOM 407 CB LYS A 24 -5.508 22.564 0.937 1.00 62.13 C ATOM 408 CG LYS A 24 -5.412 23.932 0.283 1.00 24.25 C ATOM 409 CD LYS A 24 -4.060 24.140 -0.378 1.00 4.11 C ATOM 410 CE LYS A 24 -3.822 25.605 -0.712 1.00 73.21 C ATOM 411 NZ LYS A 24 -4.672 26.060 -1.847 1.00 75.50 N ATOM 0 H LYS A 24 -5.567 20.518 2.308 1.00 22.02 H new ATOM 0 HA LYS A 24 -4.020 22.861 2.460 1.00 30.43 H new ATOM 0 HB2 LYS A 24 -4.896 21.858 0.375 1.00 62.13 H new ATOM 0 HB3 LYS A 24 -6.538 22.213 0.876 1.00 62.13 H new ATOM 0 HG2 LYS A 24 -6.202 24.037 -0.461 1.00 24.25 H new ATOM 0 HG3 LYS A 24 -5.575 24.707 1.032 1.00 24.25 H new ATOM 0 HD2 LYS A 24 -3.271 23.784 0.285 1.00 4.11 H new ATOM 0 HD3 LYS A 24 -4.004 23.544 -1.289 1.00 4.11 H new ATOM 0 HE2 LYS A 24 -4.031 26.216 0.166 1.00 73.21 H new ATOM 0 HE3 LYS A 24 -2.772 25.755 -0.962 1.00 73.21 H new ATOM 0 HZ1 LYS A 24 -4.622 27.096 -1.925 1.00 75.50 H new ATOM 0 HZ2 LYS A 24 -4.331 25.630 -2.730 1.00 75.50 H new ATOM 0 HZ3 LYS A 24 -5.657 25.773 -1.680 1.00 75.50 H new ATOM 425 N ASN A 25 -6.990 23.037 3.794 1.00 40.20 N ATOM 426 CA ASN A 25 -7.879 23.873 4.593 1.00 24.35 C ATOM 427 C ASN A 25 -7.302 24.101 5.987 1.00 11.44 C ATOM 428 O ASN A 25 -7.789 24.943 6.743 1.00 51.14 O ATOM 429 CB ASN A 25 -9.261 23.226 4.701 1.00 51.01 C ATOM 430 CG ASN A 25 -9.993 23.202 3.373 1.00 40.31 C ATOM 431 OD1 ASN A 25 -10.205 24.243 2.749 1.00 24.45 O ATOM 432 ND2 ASN A 25 -10.384 22.011 2.934 1.00 3.41 N ATOM 0 H ASN A 25 -7.273 22.059 3.732 1.00 40.20 H new ATOM 0 HA ASN A 25 -7.975 24.838 4.096 1.00 24.35 H new ATOM 0 HB2 ASN A 25 -9.154 22.207 5.072 1.00 51.01 H new ATOM 0 HB3 ASN A 25 -9.858 23.771 5.432 1.00 51.01 H new ATOM 0 HD21 ASN A 25 -10.881 21.933 2.047 1.00 3.41 H new ATOM 0 HD22 ASN A 25 -10.187 21.175 3.484 1.00 3.41 H new ATOM 439 N LYS A 26 -6.261 23.347 6.322 1.00 32.33 N ATOM 440 CA LYS A 26 -5.616 23.467 7.624 1.00 24.11 C ATOM 441 C LYS A 26 -4.435 24.431 7.559 1.00 14.12 C ATOM 442 O LYS A 26 -4.117 25.105 8.539 1.00 0.24 O ATOM 443 CB LYS A 26 -5.141 22.095 8.110 1.00 51.43 C ATOM 444 CG LYS A 26 -6.169 20.994 7.919 1.00 32.43 C ATOM 445 CD LYS A 26 -7.395 21.219 8.788 1.00 33.01 C ATOM 446 CE LYS A 26 -7.617 20.062 9.750 1.00 2.14 C ATOM 447 NZ LYS A 26 -8.673 19.131 9.265 1.00 12.52 N ATOM 0 H LYS A 26 -5.845 22.645 5.709 1.00 32.33 H new ATOM 0 HA LYS A 26 -6.348 23.862 8.329 1.00 24.11 H new ATOM 0 HB2 LYS A 26 -4.229 21.826 7.577 1.00 51.43 H new ATOM 0 HB3 LYS A 26 -4.885 22.162 9.167 1.00 51.43 H new ATOM 0 HG2 LYS A 26 -6.467 20.951 6.871 1.00 32.43 H new ATOM 0 HG3 LYS A 26 -5.721 20.031 8.162 1.00 32.43 H new ATOM 0 HD2 LYS A 26 -7.278 22.145 9.352 1.00 33.01 H new ATOM 0 HD3 LYS A 26 -8.274 21.341 8.155 1.00 33.01 H new ATOM 0 HE2 LYS A 26 -6.683 19.515 9.881 1.00 2.14 H new ATOM 0 HE3 LYS A 26 -7.898 20.452 10.728 1.00 2.14 H new ATOM 0 HZ1 LYS A 26 -9.173 18.719 10.079 1.00 12.52 H new ATOM 0 HZ2 LYS A 26 -9.349 19.652 8.671 1.00 12.52 H new ATOM 0 HZ3 LYS A 26 -8.236 18.371 8.707 1.00 12.52 H new ATOM 461 N HIS A 27 -3.791 24.493 6.398 1.00 24.04 N ATOM 462 CA HIS A 27 -2.647 25.377 6.205 1.00 24.05 C ATOM 463 C HIS A 27 -2.689 26.027 4.826 1.00 64.44 C ATOM 464 O HIS A 27 -2.494 27.234 4.691 1.00 75.12 O ATOM 465 CB HIS A 27 -1.341 24.600 6.377 1.00 43.51 C ATOM 466 CG HIS A 27 -1.244 23.873 7.682 1.00 24.52 C ATOM 467 ND1 HIS A 27 -1.829 22.644 7.904 1.00 15.12 N ATOM 468 CD2 HIS A 27 -0.622 24.206 8.838 1.00 73.23 C ATOM 469 CE1 HIS A 27 -1.574 22.254 9.140 1.00 13.13 C ATOM 470 NE2 HIS A 27 -0.843 23.184 9.728 1.00 21.20 N ATOM 0 H HIS A 27 -4.042 23.942 5.577 1.00 24.04 H new ATOM 0 HA HIS A 27 -2.695 26.163 6.959 1.00 24.05 H new ATOM 0 HB2 HIS A 27 -1.245 23.882 5.563 1.00 43.51 H new ATOM 0 HB3 HIS A 27 -0.503 25.292 6.293 1.00 43.51 H new ATOM 0 HD2 HIS A 27 -0.057 25.107 9.025 1.00 73.23 H new ATOM 0 HE1 HIS A 27 -1.907 21.332 9.593 1.00 13.13 H new ATOM 0 HE2 HIS A 27 -0.499 23.149 10.687 1.00 21.20 H new ATOM 478 N GLY A 28 -2.943 25.216 3.803 1.00 42.25 N ATOM 479 CA GLY A 28 -3.005 25.730 2.447 1.00 44.13 C ATOM 480 C GLY A 28 -1.718 25.498 1.679 1.00 31.44 C ATOM 481 O GLY A 28 -1.385 26.255 0.768 1.00 53.42 O ATOM 0 H GLY A 28 -3.107 24.213 3.889 1.00 42.25 H new ATOM 0 HA2 GLY A 28 -3.831 25.253 1.919 1.00 44.13 H new ATOM 0 HA3 GLY A 28 -3.219 26.798 2.476 1.00 44.13 H new ATOM 485 N TYR A 29 -0.992 24.449 2.049 1.00 31.42 N ATOM 486 CA TYR A 29 0.267 24.121 1.392 1.00 65.21 C ATOM 487 C TYR A 29 0.262 22.679 0.892 1.00 42.50 C ATOM 488 O TYR A 29 -0.760 21.995 0.946 1.00 51.42 O ATOM 489 CB TYR A 29 1.439 24.335 2.352 1.00 12.11 C ATOM 490 CG TYR A 29 1.813 25.789 2.536 1.00 33.52 C ATOM 491 CD1 TYR A 29 3.007 26.288 2.032 1.00 62.04 C ATOM 492 CD2 TYR A 29 0.973 26.662 3.215 1.00 35.04 C ATOM 493 CE1 TYR A 29 3.354 27.615 2.198 1.00 74.00 C ATOM 494 CE2 TYR A 29 1.310 27.991 3.385 1.00 30.32 C ATOM 495 CZ TYR A 29 2.501 28.462 2.875 1.00 45.41 C ATOM 496 OH TYR A 29 2.842 29.785 3.043 1.00 11.02 O ATOM 0 H TYR A 29 -1.254 23.811 2.801 1.00 31.42 H new ATOM 0 HA TYR A 29 0.383 24.784 0.534 1.00 65.21 H new ATOM 0 HB2 TYR A 29 1.186 23.908 3.322 1.00 12.11 H new ATOM 0 HB3 TYR A 29 2.306 23.790 1.980 1.00 12.11 H new ATOM 0 HD1 TYR A 29 3.676 25.627 1.501 1.00 62.04 H new ATOM 0 HD2 TYR A 29 0.040 26.296 3.617 1.00 35.04 H new ATOM 0 HE1 TYR A 29 4.287 27.987 1.800 1.00 74.00 H new ATOM 0 HE2 TYR A 29 0.644 28.657 3.914 1.00 30.32 H new ATOM 0 HH TYR A 29 2.133 30.245 3.540 1.00 11.02 H new ATOM 506 N TYR A 30 1.412 22.225 0.406 1.00 32.33 N ATOM 507 CA TYR A 30 1.541 20.866 -0.105 1.00 61.54 C ATOM 508 C TYR A 30 2.940 20.316 0.156 1.00 62.13 C ATOM 509 O TYR A 30 3.120 19.290 0.813 1.00 54.15 O ATOM 510 CB TYR A 30 1.239 20.832 -1.605 1.00 24.34 C ATOM 511 CG TYR A 30 0.148 21.791 -2.024 1.00 63.54 C ATOM 512 CD1 TYR A 30 0.428 23.131 -2.261 1.00 72.01 C ATOM 513 CD2 TYR A 30 -1.162 21.357 -2.183 1.00 61.35 C ATOM 514 CE1 TYR A 30 -0.566 24.011 -2.644 1.00 42.02 C ATOM 515 CE2 TYR A 30 -2.162 22.229 -2.568 1.00 4.33 C ATOM 516 CZ TYR A 30 -1.859 23.555 -2.797 1.00 3.34 C ATOM 517 OH TYR A 30 -2.852 24.428 -3.178 1.00 60.11 O ATOM 0 H TYR A 30 2.268 22.778 0.355 1.00 32.33 H new ATOM 0 HA TYR A 30 0.820 20.238 0.419 1.00 61.54 H new ATOM 0 HB2 TYR A 30 2.150 21.067 -2.156 1.00 24.34 H new ATOM 0 HB3 TYR A 30 0.949 19.820 -1.886 1.00 24.34 H new ATOM 0 HD1 TYR A 30 1.440 23.491 -2.144 1.00 72.01 H new ATOM 0 HD2 TYR A 30 -1.403 20.320 -2.002 1.00 61.35 H new ATOM 0 HE1 TYR A 30 -0.332 25.050 -2.823 1.00 42.02 H new ATOM 0 HE2 TYR A 30 -3.175 21.875 -2.689 1.00 4.33 H new ATOM 0 HH TYR A 30 -3.639 23.922 -3.470 1.00 60.11 H new ATOM 527 N PRO A 31 3.957 21.015 -0.370 1.00 71.25 N ATOM 528 CA PRO A 31 5.359 20.618 -0.207 1.00 75.44 C ATOM 529 C PRO A 31 5.849 20.796 1.225 1.00 13.04 C ATOM 530 O PRO A 31 5.054 21.006 2.142 1.00 73.25 O ATOM 531 CB PRO A 31 6.107 21.563 -1.150 1.00 41.12 C ATOM 532 CG PRO A 31 5.227 22.759 -1.265 1.00 14.44 C ATOM 533 CD PRO A 31 3.817 22.247 -1.165 1.00 35.14 C ATOM 0 HA PRO A 31 5.512 19.562 -0.430 1.00 75.44 H new ATOM 0 HB2 PRO A 31 7.086 21.829 -0.750 1.00 41.12 H new ATOM 0 HB3 PRO A 31 6.275 21.100 -2.123 1.00 41.12 H new ATOM 0 HG2 PRO A 31 5.439 23.477 -0.472 1.00 14.44 H new ATOM 0 HG3 PRO A 31 5.389 23.273 -2.212 1.00 14.44 H new ATOM 0 HD2 PRO A 31 3.161 22.968 -0.677 1.00 35.14 H new ATOM 0 HD3 PRO A 31 3.392 22.045 -2.148 1.00 35.14 H new ATOM 541 N TRP A 32 7.161 20.712 1.411 1.00 31.34 N ATOM 542 CA TRP A 32 7.757 20.864 2.734 1.00 54.50 C ATOM 543 C TRP A 32 7.924 22.338 3.089 1.00 62.24 C ATOM 544 O TRP A 32 8.472 22.674 4.138 1.00 62.31 O ATOM 545 CB TRP A 32 9.111 20.156 2.791 1.00 41.22 C ATOM 546 CG TRP A 32 10.236 20.980 2.240 1.00 74.21 C ATOM 547 CD1 TRP A 32 11.112 21.750 2.950 1.00 32.11 C ATOM 548 CD2 TRP A 32 10.603 21.116 0.863 1.00 40.51 C ATOM 549 NE1 TRP A 32 12.002 22.357 2.097 1.00 12.24 N ATOM 550 CE2 TRP A 32 11.712 21.984 0.812 1.00 54.13 C ATOM 551 CE3 TRP A 32 10.105 20.589 -0.331 1.00 61.05 C ATOM 552 CZ2 TRP A 32 12.327 22.335 -0.387 1.00 0.11 C ATOM 553 CZ3 TRP A 32 10.717 20.939 -1.520 1.00 72.52 C ATOM 554 CH2 TRP A 32 11.819 21.804 -1.541 1.00 54.10 C ATOM 0 H TRP A 32 7.833 20.540 0.663 1.00 31.34 H new ATOM 0 HA TRP A 32 7.086 20.408 3.462 1.00 54.50 H new ATOM 0 HB2 TRP A 32 9.334 19.896 3.826 1.00 41.22 H new ATOM 0 HB3 TRP A 32 9.048 19.221 2.234 1.00 41.22 H new ATOM 0 HD1 TRP A 32 11.106 21.865 4.024 1.00 32.11 H new ATOM 0 HE1 TRP A 32 12.757 22.984 2.376 1.00 12.24 H new ATOM 0 HE3 TRP A 32 9.257 19.920 -0.325 1.00 61.05 H new ATOM 0 HZ2 TRP A 32 13.175 23.003 -0.405 1.00 0.11 H new ATOM 0 HZ3 TRP A 32 10.339 20.539 -2.449 1.00 72.52 H new ATOM 0 HH2 TRP A 32 12.276 22.056 -2.486 1.00 54.10 H new ATOM 565 N GLU A 33 7.449 23.212 2.207 1.00 13.23 N ATOM 566 CA GLU A 33 7.548 24.650 2.429 1.00 34.02 C ATOM 567 C GLU A 33 6.362 25.157 3.246 1.00 44.33 C ATOM 568 O GLU A 33 5.744 26.165 2.902 1.00 45.33 O ATOM 569 CB GLU A 33 7.615 25.391 1.092 1.00 13.44 C ATOM 570 CG GLU A 33 8.596 24.781 0.106 1.00 24.24 C ATOM 571 CD GLU A 33 8.526 25.428 -1.263 1.00 62.22 C ATOM 572 OE1 GLU A 33 9.370 26.303 -1.549 1.00 65.43 O ATOM 573 OE2 GLU A 33 7.628 25.060 -2.048 1.00 54.14 O ATOM 0 H GLU A 33 6.992 22.950 1.333 1.00 13.23 H new ATOM 0 HA GLU A 33 8.463 24.844 2.990 1.00 34.02 H new ATOM 0 HB2 GLU A 33 6.622 25.403 0.643 1.00 13.44 H new ATOM 0 HB3 GLU A 33 7.895 26.428 1.275 1.00 13.44 H new ATOM 0 HG2 GLU A 33 9.608 24.879 0.499 1.00 24.24 H new ATOM 0 HG3 GLU A 33 8.393 23.714 0.010 1.00 24.24 H new ATOM 580 N ILE A 34 6.051 24.451 4.327 1.00 3.24 N ATOM 581 CA ILE A 34 4.941 24.830 5.193 1.00 62.31 C ATOM 582 C ILE A 34 5.425 25.662 6.376 1.00 62.34 C ATOM 583 O ILE A 34 6.405 25.327 7.042 1.00 12.33 O ATOM 584 CB ILE A 34 4.193 23.592 5.722 1.00 12.23 C ATOM 585 CG1 ILE A 34 3.685 22.739 4.558 1.00 51.42 C ATOM 586 CG2 ILE A 34 3.039 24.015 6.619 1.00 32.43 C ATOM 587 CD1 ILE A 34 3.626 21.261 4.872 1.00 23.01 C ATOM 0 H ILE A 34 6.552 23.614 4.625 1.00 3.24 H new ATOM 0 HA ILE A 34 4.258 25.427 4.588 1.00 62.31 H new ATOM 0 HB ILE A 34 4.886 22.992 6.312 1.00 12.23 H new ATOM 0 HG12 ILE A 34 2.690 23.082 4.274 1.00 51.42 H new ATOM 0 HG13 ILE A 34 4.333 22.893 3.695 1.00 51.42 H new ATOM 0 HG21 ILE A 34 2.520 23.130 6.985 1.00 32.43 H new ATOM 0 HG22 ILE A 34 3.425 24.585 7.464 1.00 32.43 H new ATOM 0 HG23 ILE A 34 2.345 24.634 6.051 1.00 32.43 H new ATOM 0 HD11 ILE A 34 3.257 20.719 4.002 1.00 23.01 H new ATOM 0 HD12 ILE A 34 4.624 20.903 5.127 1.00 23.01 H new ATOM 0 HD13 ILE A 34 2.955 21.095 5.715 1.00 23.01 H new ATOM 599 N PRO A 35 4.722 26.772 6.645 1.00 24.11 N ATOM 600 CA PRO A 35 5.060 27.674 7.750 1.00 23.01 C ATOM 601 C PRO A 35 4.783 27.050 9.113 1.00 22.35 C ATOM 602 O PRO A 35 4.484 25.860 9.212 1.00 33.34 O ATOM 603 CB PRO A 35 4.145 28.878 7.517 1.00 13.44 C ATOM 604 CG PRO A 35 2.988 28.333 6.753 1.00 45.14 C ATOM 605 CD PRO A 35 3.543 27.232 5.892 1.00 25.22 C ATOM 0 HA PRO A 35 6.121 27.924 7.763 1.00 23.01 H new ATOM 0 HB2 PRO A 35 3.824 29.319 8.460 1.00 13.44 H new ATOM 0 HB3 PRO A 35 4.656 29.661 6.957 1.00 13.44 H new ATOM 0 HG2 PRO A 35 2.220 27.952 7.426 1.00 45.14 H new ATOM 0 HG3 PRO A 35 2.522 29.108 6.144 1.00 45.14 H new ATOM 0 HD2 PRO A 35 2.819 26.430 5.749 1.00 25.22 H new ATOM 0 HD3 PRO A 35 3.816 27.595 4.901 1.00 25.22 H new ATOM 613 N ARG A 36 4.885 27.860 10.162 1.00 53.21 N ATOM 614 CA ARG A 36 4.646 27.386 11.520 1.00 55.42 C ATOM 615 C ARG A 36 3.152 27.219 11.782 1.00 73.52 C ATOM 616 O ARG A 36 2.330 27.386 10.879 1.00 24.04 O ATOM 617 CB ARG A 36 5.246 28.360 12.536 1.00 61.15 C ATOM 618 CG ARG A 36 6.715 28.664 12.293 1.00 64.04 C ATOM 619 CD ARG A 36 6.903 30.031 11.654 1.00 41.13 C ATOM 620 NE ARG A 36 8.179 30.637 12.023 1.00 2.43 N ATOM 621 CZ ARG A 36 8.718 31.666 11.379 1.00 40.42 C ATOM 622 NH1 ARG A 36 8.094 32.201 10.338 1.00 3.21 N ATOM 623 NH2 ARG A 36 9.883 32.163 11.775 1.00 31.13 N ATOM 0 H ARG A 36 5.132 28.848 10.097 1.00 53.21 H new ATOM 0 HA ARG A 36 5.128 26.415 11.629 1.00 55.42 H new ATOM 0 HB2 ARG A 36 4.682 29.292 12.510 1.00 61.15 H new ATOM 0 HB3 ARG A 36 5.130 27.945 13.537 1.00 61.15 H new ATOM 0 HG2 ARG A 36 7.257 28.625 13.238 1.00 64.04 H new ATOM 0 HG3 ARG A 36 7.144 27.897 11.648 1.00 64.04 H new ATOM 0 HD2 ARG A 36 6.848 29.935 10.570 1.00 41.13 H new ATOM 0 HD3 ARG A 36 6.088 30.688 11.958 1.00 41.13 H new ATOM 0 HE ARG A 36 8.684 30.249 12.819 1.00 2.43 H new ATOM 0 HH11 ARG A 36 7.198 31.822 10.030 1.00 3.21 H new ATOM 0 HH12 ARG A 36 8.510 32.991 9.845 1.00 3.21 H new ATOM 0 HH21 ARG A 36 10.366 31.755 12.575 1.00 31.13 H new ATOM 0 HH22 ARG A 36 10.295 32.953 11.279 1.00 31.13 H new ATOM 637 N CYS A 37 2.808 26.887 13.021 1.00 35.41 N ATOM 638 CA CYS A 37 1.413 26.695 13.402 1.00 74.42 C ATOM 639 C CYS A 37 0.582 27.929 13.064 1.00 22.35 C ATOM 640 O CYS A 37 0.943 29.049 13.423 1.00 24.12 O ATOM 641 CB CYS A 37 1.308 26.387 14.896 1.00 11.43 C ATOM 642 SG CYS A 37 2.060 24.816 15.381 1.00 2.44 S ATOM 0 H CYS A 37 3.476 26.745 13.779 1.00 35.41 H new ATOM 0 HA CYS A 37 1.021 25.850 12.837 1.00 74.42 H new ATOM 0 HB2 CYS A 37 1.782 27.193 15.456 1.00 11.43 H new ATOM 0 HB3 CYS A 37 0.256 26.377 15.181 1.00 11.43 H new ATOM 0 HG CYS A 37 1.922 24.646 16.662 1.00 2.44 H new TER 648 CYS A 37