USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 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= 0.633 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.196 USER MOD Single : A 1 MET CE :methyl -166:sc= 0 (180deg=-0.253) USER MOD Single : A 1 MET N :NH3+ -162:sc= 0 (180deg=-0.252) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.17) 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= -0.141 K(o=-0.14,f=-1) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0448 X(o=-0.045,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0541) 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 3.190 0.138 1.312 1.00 23.23 N ATOM 2 CA MET A 1 3.650 -0.070 -0.056 1.00 23.11 C ATOM 3 C MET A 1 3.400 1.170 -0.908 1.00 51.10 C ATOM 4 O MET A 1 2.304 1.732 -0.898 1.00 64.13 O ATOM 5 CB MET A 1 2.947 -1.279 -0.675 1.00 73.21 C ATOM 6 CG MET A 1 3.043 -2.538 0.172 1.00 43.04 C ATOM 7 SD MET A 1 3.264 -4.027 -0.821 1.00 33.34 S ATOM 8 CE MET A 1 1.870 -3.899 -1.938 1.00 34.12 C ATOM 0 H1 MET A 1 3.629 -0.567 1.937 1.00 23.23 H new ATOM 0 H2 MET A 1 3.456 1.093 1.626 1.00 23.23 H new ATOM 0 H3 MET A 1 2.156 0.037 1.350 1.00 23.23 H new ATOM 0 HA MET A 1 4.723 -0.259 -0.027 1.00 23.11 H new ATOM 0 HB2 MET A 1 1.896 -1.036 -0.833 1.00 73.21 H new ATOM 0 HB3 MET A 1 3.379 -1.477 -1.656 1.00 73.21 H new ATOM 0 HG2 MET A 1 3.878 -2.442 0.866 1.00 43.04 H new ATOM 0 HG3 MET A 1 2.139 -2.637 0.773 1.00 43.04 H new ATOM 0 HE1 MET A 1 1.720 -4.853 -2.444 1.00 34.12 H new ATOM 0 HE2 MET A 1 0.974 -3.643 -1.373 1.00 34.12 H new ATOM 0 HE3 MET A 1 2.067 -3.123 -2.678 1.00 34.12 H new ATOM 18 N LYS A 2 4.422 1.593 -1.644 1.00 71.34 N ATOM 19 CA LYS A 2 4.313 2.766 -2.503 1.00 61.14 C ATOM 20 C LYS A 2 5.280 2.670 -3.680 1.00 15.43 C ATOM 21 O LYS A 2 6.163 3.513 -3.840 1.00 21.31 O ATOM 22 CB LYS A 2 4.594 4.039 -1.701 1.00 74.42 C ATOM 23 CG LYS A 2 3.445 4.453 -0.797 1.00 45.34 C ATOM 24 CD LYS A 2 3.748 5.754 -0.072 1.00 64.30 C ATOM 25 CE LYS A 2 2.620 6.142 0.871 1.00 30.21 C ATOM 26 NZ LYS A 2 2.673 5.374 2.146 1.00 65.33 N ATOM 0 H LYS A 2 5.336 1.141 -1.663 1.00 71.34 H new ATOM 0 HA LYS A 2 3.296 2.807 -2.893 1.00 61.14 H new ATOM 0 HB2 LYS A 2 5.486 3.887 -1.094 1.00 74.42 H new ATOM 0 HB3 LYS A 2 4.813 4.853 -2.392 1.00 74.42 H new ATOM 0 HG2 LYS A 2 2.538 4.568 -1.390 1.00 45.34 H new ATOM 0 HG3 LYS A 2 3.252 3.666 -0.068 1.00 45.34 H new ATOM 0 HD2 LYS A 2 4.675 5.650 0.491 1.00 64.30 H new ATOM 0 HD3 LYS A 2 3.905 6.550 -0.800 1.00 64.30 H new ATOM 0 HE2 LYS A 2 2.678 7.209 1.087 1.00 30.21 H new ATOM 0 HE3 LYS A 2 1.662 5.968 0.382 1.00 30.21 H new ATOM 0 HZ1 LYS A 2 1.888 5.668 2.761 1.00 65.33 H new ATOM 0 HZ2 LYS A 2 2.592 4.357 1.943 1.00 65.33 H new ATOM 0 HZ3 LYS A 2 3.577 5.560 2.626 1.00 65.33 H new ATOM 40 N PHE A 3 5.105 1.640 -4.501 1.00 10.41 N ATOM 41 CA PHE A 3 5.962 1.436 -5.663 1.00 74.52 C ATOM 42 C PHE A 3 5.917 2.646 -6.591 1.00 62.35 C ATOM 43 O PHE A 3 5.047 3.508 -6.466 1.00 23.11 O ATOM 44 CB PHE A 3 5.533 0.179 -6.424 1.00 1.01 C ATOM 45 CG PHE A 3 6.101 -1.089 -5.855 1.00 24.43 C ATOM 46 CD1 PHE A 3 5.941 -1.395 -4.513 1.00 31.21 C ATOM 47 CD2 PHE A 3 6.797 -1.976 -6.661 1.00 53.24 C ATOM 48 CE1 PHE A 3 6.462 -2.562 -3.986 1.00 4.21 C ATOM 49 CE2 PHE A 3 7.320 -3.144 -6.140 1.00 51.02 C ATOM 50 CZ PHE A 3 7.154 -3.437 -4.801 1.00 13.24 C ATOM 0 H PHE A 3 4.378 0.934 -4.383 1.00 10.41 H new ATOM 0 HA PHE A 3 6.986 1.308 -5.311 1.00 74.52 H new ATOM 0 HB2 PHE A 3 4.445 0.115 -6.419 1.00 1.01 H new ATOM 0 HB3 PHE A 3 5.842 0.271 -7.465 1.00 1.01 H new ATOM 0 HD1 PHE A 3 5.403 -0.713 -3.871 1.00 31.21 H new ATOM 0 HD2 PHE A 3 6.932 -1.752 -7.709 1.00 53.24 H new ATOM 0 HE1 PHE A 3 6.328 -2.789 -2.939 1.00 4.21 H new ATOM 0 HE2 PHE A 3 7.858 -3.827 -6.780 1.00 51.02 H new ATOM 0 HZ PHE A 3 7.564 -4.348 -4.392 1.00 13.24 H new ATOM 60 N LYS A 4 6.862 2.704 -7.524 1.00 22.52 N ATOM 61 CA LYS A 4 6.933 3.806 -8.475 1.00 12.30 C ATOM 62 C LYS A 4 6.631 3.324 -9.890 1.00 52.33 C ATOM 63 O LYS A 4 6.123 4.080 -10.719 1.00 14.01 O ATOM 64 CB LYS A 4 8.317 4.457 -8.431 1.00 23.00 C ATOM 65 CG LYS A 4 8.789 4.788 -7.026 1.00 25.02 C ATOM 66 CD LYS A 4 9.825 3.789 -6.536 1.00 15.44 C ATOM 67 CE LYS A 4 11.188 4.050 -7.156 1.00 45.50 C ATOM 68 NZ LYS A 4 12.144 4.628 -6.171 1.00 43.42 N ATOM 0 H LYS A 4 7.590 1.999 -7.641 1.00 22.52 H new ATOM 0 HA LYS A 4 6.182 4.544 -8.194 1.00 12.30 H new ATOM 0 HB2 LYS A 4 9.039 3.788 -8.900 1.00 23.00 H new ATOM 0 HB3 LYS A 4 8.298 5.372 -9.024 1.00 23.00 H new ATOM 0 HG2 LYS A 4 9.214 5.792 -7.011 1.00 25.02 H new ATOM 0 HG3 LYS A 4 7.937 4.793 -6.346 1.00 25.02 H new ATOM 0 HD2 LYS A 4 9.901 3.846 -5.450 1.00 15.44 H new ATOM 0 HD3 LYS A 4 9.501 2.778 -6.780 1.00 15.44 H new ATOM 0 HE2 LYS A 4 11.592 3.118 -7.550 1.00 45.50 H new ATOM 0 HE3 LYS A 4 11.079 4.732 -7.999 1.00 45.50 H new ATOM 0 HZ1 LYS A 4 13.062 4.791 -6.633 1.00 43.42 H new ATOM 0 HZ2 LYS A 4 11.771 5.530 -5.813 1.00 43.42 H new ATOM 0 HZ3 LYS A 4 12.268 3.966 -5.378 1.00 43.42 H new ATOM 82 N PHE A 5 6.945 2.062 -10.160 1.00 63.32 N ATOM 83 CA PHE A 5 6.707 1.479 -11.476 1.00 32.15 C ATOM 84 C PHE A 5 5.297 0.903 -11.568 1.00 32.14 C ATOM 85 O PHE A 5 4.672 0.931 -12.627 1.00 34.13 O ATOM 86 CB PHE A 5 7.737 0.385 -11.767 1.00 14.35 C ATOM 87 CG PHE A 5 9.140 0.904 -11.900 1.00 71.25 C ATOM 88 CD1 PHE A 5 10.059 0.726 -10.879 1.00 13.33 C ATOM 89 CD2 PHE A 5 9.540 1.569 -13.048 1.00 41.21 C ATOM 90 CE1 PHE A 5 11.351 1.202 -10.999 1.00 30.21 C ATOM 91 CE2 PHE A 5 10.831 2.046 -13.174 1.00 40.41 C ATOM 92 CZ PHE A 5 11.737 1.864 -12.148 1.00 22.32 C ATOM 0 H PHE A 5 7.365 1.423 -9.485 1.00 63.32 H new ATOM 0 HA PHE A 5 6.807 2.270 -12.220 1.00 32.15 H new ATOM 0 HB2 PHE A 5 7.706 -0.355 -10.967 1.00 14.35 H new ATOM 0 HB3 PHE A 5 7.459 -0.129 -12.687 1.00 14.35 H new ATOM 0 HD1 PHE A 5 9.762 0.209 -9.978 1.00 13.33 H new ATOM 0 HD2 PHE A 5 8.835 1.716 -13.853 1.00 41.21 H new ATOM 0 HE1 PHE A 5 12.058 1.056 -10.195 1.00 30.21 H new ATOM 0 HE2 PHE A 5 11.131 2.561 -14.075 1.00 40.41 H new ATOM 0 HZ PHE A 5 12.745 2.239 -12.244 1.00 22.32 H new ATOM 102 N ASN A 6 4.803 0.380 -10.450 1.00 3.54 N ATOM 103 CA ASN A 6 3.468 -0.204 -10.404 1.00 13.35 C ATOM 104 C ASN A 6 2.430 0.768 -10.956 1.00 54.20 C ATOM 105 O ASN A 6 2.656 1.975 -11.040 1.00 51.53 O ATOM 106 CB ASN A 6 3.107 -0.591 -8.968 1.00 1.11 C ATOM 107 CG ASN A 6 3.315 -2.069 -8.698 1.00 51.31 C ATOM 108 OD1 ASN A 6 2.425 -2.749 -8.187 1.00 2.10 O ATOM 109 ND2 ASN A 6 4.495 -2.572 -9.041 1.00 72.43 N ATOM 0 H ASN A 6 5.308 0.349 -9.564 1.00 3.54 H new ATOM 0 HA ASN A 6 3.469 -1.099 -11.026 1.00 13.35 H new ATOM 0 HB2 ASN A 6 3.714 -0.009 -8.274 1.00 1.11 H new ATOM 0 HB3 ASN A 6 2.066 -0.332 -8.776 1.00 1.11 H new ATOM 0 HD21 ASN A 6 4.693 -3.560 -8.884 1.00 72.43 H new ATOM 0 HD22 ASN A 6 5.203 -1.970 -9.462 1.00 72.43 H new ATOM 116 N PRO A 7 1.262 0.231 -11.341 1.00 45.24 N ATOM 117 CA PRO A 7 0.165 1.033 -11.891 1.00 44.04 C ATOM 118 C PRO A 7 -0.482 1.929 -10.840 1.00 64.54 C ATOM 119 O PRO A 7 -0.943 3.029 -11.145 1.00 45.13 O ATOM 120 CB PRO A 7 -0.831 -0.020 -12.384 1.00 10.43 C ATOM 121 CG PRO A 7 -0.553 -1.223 -11.551 1.00 33.02 C ATOM 122 CD PRO A 7 0.924 -1.200 -11.269 1.00 73.15 C ATOM 0 HA PRO A 7 0.508 1.713 -12.671 1.00 44.04 H new ATOM 0 HB2 PRO A 7 -1.859 0.319 -12.259 1.00 10.43 H new ATOM 0 HB3 PRO A 7 -0.691 -0.232 -13.444 1.00 10.43 H new ATOM 0 HG2 PRO A 7 -1.127 -1.198 -10.625 1.00 33.02 H new ATOM 0 HG3 PRO A 7 -0.836 -2.135 -12.076 1.00 33.02 H new ATOM 0 HD2 PRO A 7 1.153 -1.618 -10.289 1.00 73.15 H new ATOM 0 HD3 PRO A 7 1.482 -1.782 -12.002 1.00 73.15 H new ATOM 130 N THR A 8 -0.513 1.451 -9.600 1.00 62.42 N ATOM 131 CA THR A 8 -1.104 2.208 -8.504 1.00 22.50 C ATOM 132 C THR A 8 -0.414 3.556 -8.332 1.00 25.33 C ATOM 133 O THR A 8 -0.965 4.473 -7.726 1.00 3.45 O ATOM 134 CB THR A 8 -1.024 1.430 -7.177 1.00 33.51 C ATOM 135 OG1 THR A 8 -1.927 1.997 -6.222 1.00 35.15 O ATOM 136 CG2 THR A 8 0.391 1.453 -6.620 1.00 62.41 C ATOM 0 H THR A 8 -0.136 0.543 -9.330 1.00 62.42 H new ATOM 0 HA THR A 8 -2.151 2.369 -8.760 1.00 22.50 H new ATOM 0 HB THR A 8 -1.304 0.395 -7.371 1.00 33.51 H new ATOM 0 HG1 THR A 8 -1.871 1.496 -5.382 1.00 35.15 H new ATOM 0 HG21 THR A 8 0.422 0.897 -5.683 1.00 62.41 H new ATOM 0 HG22 THR A 8 1.072 0.994 -7.337 1.00 62.41 H new ATOM 0 HG23 THR A 8 0.695 2.484 -6.440 1.00 62.41 H new ATOM 144 N GLY A 9 0.797 3.669 -8.870 1.00 21.31 N ATOM 145 CA GLY A 9 1.543 4.909 -8.765 1.00 13.31 C ATOM 146 C GLY A 9 0.737 6.110 -9.219 1.00 12.22 C ATOM 147 O GLY A 9 0.782 7.171 -8.594 1.00 70.32 O ATOM 0 H GLY A 9 1.274 2.924 -9.377 1.00 21.31 H new ATOM 0 HA2 GLY A 9 1.856 5.055 -7.731 1.00 13.31 H new ATOM 0 HA3 GLY A 9 2.450 4.836 -9.365 1.00 13.31 H new ATOM 151 N THR A 10 -0.003 5.946 -10.311 1.00 40.13 N ATOM 152 CA THR A 10 -0.820 7.026 -10.850 1.00 71.23 C ATOM 153 C THR A 10 -2.078 7.233 -10.015 1.00 33.30 C ATOM 154 O THR A 10 -2.383 8.352 -9.601 1.00 25.21 O ATOM 155 CB THR A 10 -1.226 6.748 -12.310 1.00 35.12 C ATOM 156 OG1 THR A 10 -0.060 6.525 -13.109 1.00 64.13 O ATOM 157 CG2 THR A 10 -2.024 7.911 -12.880 1.00 44.15 C ATOM 0 H THR A 10 -0.053 5.075 -10.840 1.00 40.13 H new ATOM 0 HA THR A 10 -0.212 7.930 -10.816 1.00 71.23 H new ATOM 0 HB THR A 10 -1.852 5.856 -12.326 1.00 35.12 H new ATOM 0 HG1 THR A 10 -0.327 6.347 -14.035 1.00 64.13 H new ATOM 0 HG21 THR A 10 -2.300 7.692 -13.912 1.00 44.15 H new ATOM 0 HG22 THR A 10 -2.926 8.058 -12.287 1.00 44.15 H new ATOM 0 HG23 THR A 10 -1.418 8.817 -12.851 1.00 44.15 H new ATOM 165 N ILE A 11 -2.805 6.148 -9.770 1.00 75.14 N ATOM 166 CA ILE A 11 -4.030 6.211 -8.982 1.00 51.35 C ATOM 167 C ILE A 11 -3.778 6.859 -7.625 1.00 65.31 C ATOM 168 O ILE A 11 -4.434 7.833 -7.258 1.00 50.32 O ATOM 169 CB ILE A 11 -4.634 4.811 -8.766 1.00 43.04 C ATOM 170 CG1 ILE A 11 -4.981 4.168 -10.111 1.00 1.41 C ATOM 171 CG2 ILE A 11 -5.867 4.897 -7.880 1.00 73.01 C ATOM 172 CD1 ILE A 11 -3.983 3.122 -10.556 1.00 51.31 C ATOM 0 H ILE A 11 -2.567 5.215 -10.106 1.00 75.14 H new ATOM 0 HA ILE A 11 -4.737 6.819 -9.547 1.00 51.35 H new ATOM 0 HB ILE A 11 -3.894 4.186 -8.266 1.00 43.04 H new ATOM 0 HG12 ILE A 11 -5.968 3.711 -10.042 1.00 1.41 H new ATOM 0 HG13 ILE A 11 -5.043 4.946 -10.872 1.00 1.41 H new ATOM 0 HG21 ILE A 11 -6.282 3.899 -7.737 1.00 73.01 H new ATOM 0 HG22 ILE A 11 -5.592 5.318 -6.913 1.00 73.01 H new ATOM 0 HG23 ILE A 11 -6.612 5.536 -8.354 1.00 73.01 H new ATOM 0 HD11 ILE A 11 -4.292 2.709 -11.516 1.00 51.31 H new ATOM 0 HD12 ILE A 11 -2.998 3.578 -10.658 1.00 51.31 H new ATOM 0 HD13 ILE A 11 -3.938 2.324 -9.815 1.00 51.31 H new ATOM 184 N VAL A 12 -2.820 6.311 -6.883 1.00 41.14 N ATOM 185 CA VAL A 12 -2.478 6.837 -5.567 1.00 65.32 C ATOM 186 C VAL A 12 -2.162 8.327 -5.635 1.00 71.35 C ATOM 187 O VAL A 12 -2.399 9.068 -4.681 1.00 75.52 O ATOM 188 CB VAL A 12 -1.270 6.095 -4.963 1.00 75.32 C ATOM 189 CG1 VAL A 12 -0.854 6.734 -3.648 1.00 10.55 C ATOM 190 CG2 VAL A 12 -1.594 4.621 -4.770 1.00 62.11 C ATOM 0 H VAL A 12 -2.268 5.503 -7.171 1.00 41.14 H new ATOM 0 HA VAL A 12 -3.348 6.682 -4.929 1.00 65.32 H new ATOM 0 HB VAL A 12 -0.433 6.172 -5.657 1.00 75.32 H new ATOM 0 HG11 VAL A 12 0.000 6.197 -3.237 1.00 10.55 H new ATOM 0 HG12 VAL A 12 -0.579 7.775 -3.820 1.00 10.55 H new ATOM 0 HG13 VAL A 12 -1.684 6.690 -2.943 1.00 10.55 H new ATOM 0 HG21 VAL A 12 -0.730 4.112 -4.343 1.00 62.11 H new ATOM 0 HG22 VAL A 12 -2.445 4.521 -4.096 1.00 62.11 H new ATOM 0 HG23 VAL A 12 -1.839 4.173 -5.733 1.00 62.11 H new ATOM 200 N LYS A 13 -1.626 8.761 -6.771 1.00 23.20 N ATOM 201 CA LYS A 13 -1.278 10.163 -6.967 1.00 15.34 C ATOM 202 C LYS A 13 -2.524 10.999 -7.244 1.00 72.43 C ATOM 203 O LYS A 13 -2.608 12.159 -6.843 1.00 13.51 O ATOM 204 CB LYS A 13 -0.286 10.308 -8.123 1.00 33.12 C ATOM 205 CG LYS A 13 -0.854 11.045 -9.323 1.00 75.12 C ATOM 206 CD LYS A 13 0.166 11.156 -10.444 1.00 30.14 C ATOM 207 CE LYS A 13 1.154 12.284 -10.188 1.00 30.31 C ATOM 208 NZ LYS A 13 1.552 12.969 -11.449 1.00 21.23 N ATOM 0 H LYS A 13 -1.423 8.161 -7.570 1.00 23.20 H new ATOM 0 HA LYS A 13 -0.813 10.527 -6.051 1.00 15.34 H new ATOM 0 HB2 LYS A 13 0.598 10.837 -7.768 1.00 33.12 H new ATOM 0 HB3 LYS A 13 0.040 9.317 -8.437 1.00 33.12 H new ATOM 0 HG2 LYS A 13 -1.739 10.523 -9.686 1.00 75.12 H new ATOM 0 HG3 LYS A 13 -1.174 12.042 -9.021 1.00 75.12 H new ATOM 0 HD2 LYS A 13 0.705 10.214 -10.542 1.00 30.14 H new ATOM 0 HD3 LYS A 13 -0.348 11.329 -11.390 1.00 30.14 H new ATOM 0 HE2 LYS A 13 0.709 13.009 -9.506 1.00 30.31 H new ATOM 0 HE3 LYS A 13 2.041 11.885 -9.696 1.00 30.31 H new ATOM 0 HZ1 LYS A 13 2.226 13.731 -11.232 1.00 21.23 H new ATOM 0 HZ2 LYS A 13 1.999 12.283 -12.090 1.00 21.23 H new ATOM 0 HZ3 LYS A 13 0.709 13.372 -11.906 1.00 21.23 H new ATOM 222 N LYS A 14 -3.491 10.400 -7.932 1.00 42.43 N ATOM 223 CA LYS A 14 -4.734 11.087 -8.262 1.00 0.54 C ATOM 224 C LYS A 14 -5.660 11.146 -7.051 1.00 74.03 C ATOM 225 O LYS A 14 -6.189 12.205 -6.712 1.00 53.51 O ATOM 226 CB LYS A 14 -5.438 10.382 -9.423 1.00 14.13 C ATOM 227 CG LYS A 14 -4.665 10.440 -10.729 1.00 11.12 C ATOM 228 CD LYS A 14 -4.333 11.871 -11.117 1.00 55.13 C ATOM 229 CE LYS A 14 -3.653 11.936 -12.476 1.00 41.30 C ATOM 230 NZ LYS A 14 -4.624 12.216 -13.570 1.00 1.42 N ATOM 0 H LYS A 14 -3.437 9.440 -8.272 1.00 42.43 H new ATOM 0 HA LYS A 14 -4.489 12.106 -8.560 1.00 0.54 H new ATOM 0 HB2 LYS A 14 -5.605 9.339 -9.156 1.00 14.13 H new ATOM 0 HB3 LYS A 14 -6.419 10.834 -9.571 1.00 14.13 H new ATOM 0 HG2 LYS A 14 -3.744 9.865 -10.634 1.00 11.12 H new ATOM 0 HG3 LYS A 14 -5.251 9.974 -11.521 1.00 11.12 H new ATOM 0 HD2 LYS A 14 -5.247 12.465 -11.137 1.00 55.13 H new ATOM 0 HD3 LYS A 14 -3.683 12.312 -10.362 1.00 55.13 H new ATOM 0 HE2 LYS A 14 -2.888 12.712 -12.462 1.00 41.30 H new ATOM 0 HE3 LYS A 14 -3.146 10.992 -12.674 1.00 41.30 H new ATOM 0 HZ1 LYS A 14 -4.121 12.252 -14.480 1.00 1.42 H new ATOM 0 HZ2 LYS A 14 -5.340 11.462 -13.600 1.00 1.42 H new ATOM 0 HZ3 LYS A 14 -5.090 13.129 -13.395 1.00 1.42 H new ATOM 244 N LEU A 15 -5.852 10.003 -6.403 1.00 23.43 N ATOM 245 CA LEU A 15 -6.713 9.924 -5.228 1.00 54.12 C ATOM 246 C LEU A 15 -6.253 10.898 -4.149 1.00 1.52 C ATOM 247 O LEU A 15 -7.064 11.431 -3.390 1.00 23.32 O ATOM 248 CB LEU A 15 -6.724 8.499 -4.673 1.00 71.45 C ATOM 249 CG LEU A 15 -7.709 7.530 -5.330 1.00 0.32 C ATOM 250 CD1 LEU A 15 -9.113 7.748 -4.788 1.00 11.32 C ATOM 251 CD2 LEU A 15 -7.688 7.692 -6.843 1.00 12.43 C ATOM 0 H LEU A 15 -5.423 9.117 -6.671 1.00 23.43 H new ATOM 0 HA LEU A 15 -7.724 10.197 -5.531 1.00 54.12 H new ATOM 0 HB2 LEU A 15 -5.720 8.085 -4.769 1.00 71.45 H new ATOM 0 HB3 LEU A 15 -6.949 8.547 -3.608 1.00 71.45 H new ATOM 0 HG LEU A 15 -7.403 6.512 -5.090 1.00 0.32 H new ATOM 0 HD11 LEU A 15 -9.800 7.050 -5.267 1.00 11.32 H new ATOM 0 HD12 LEU A 15 -9.117 7.580 -3.711 1.00 11.32 H new ATOM 0 HD13 LEU A 15 -9.429 8.770 -4.997 1.00 11.32 H new ATOM 0 HD21 LEU A 15 -8.395 6.995 -7.293 1.00 12.43 H new ATOM 0 HD22 LEU A 15 -7.969 8.712 -7.104 1.00 12.43 H new ATOM 0 HD23 LEU A 15 -6.685 7.485 -7.217 1.00 12.43 H new ATOM 263 N THR A 16 -4.945 11.130 -4.087 1.00 12.13 N ATOM 264 CA THR A 16 -4.376 12.041 -3.102 1.00 14.24 C ATOM 265 C THR A 16 -4.650 13.494 -3.473 1.00 74.15 C ATOM 266 O THR A 16 -4.752 14.358 -2.603 1.00 32.32 O ATOM 267 CB THR A 16 -2.856 11.837 -2.960 1.00 12.42 C ATOM 268 OG1 THR A 16 -2.579 10.500 -2.528 1.00 53.35 O ATOM 269 CG2 THR A 16 -2.268 12.828 -1.967 1.00 3.13 C ATOM 0 H THR A 16 -4.260 10.699 -4.708 1.00 12.13 H new ATOM 0 HA THR A 16 -4.856 11.816 -2.150 1.00 14.24 H new ATOM 0 HB THR A 16 -2.396 12.006 -3.934 1.00 12.42 H new ATOM 0 HG1 THR A 16 -2.284 9.964 -3.293 1.00 53.35 H new ATOM 0 HG21 THR A 16 -1.194 12.665 -1.883 1.00 3.13 H new ATOM 0 HG22 THR A 16 -2.455 13.844 -2.313 1.00 3.13 H new ATOM 0 HG23 THR A 16 -2.734 12.686 -0.992 1.00 3.13 H new ATOM 277 N GLN A 17 -4.769 13.755 -4.771 1.00 52.42 N ATOM 278 CA GLN A 17 -5.032 15.105 -5.257 1.00 64.11 C ATOM 279 C GLN A 17 -6.283 15.684 -4.605 1.00 42.43 C ATOM 280 O GLN A 17 -6.428 16.902 -4.490 1.00 24.43 O ATOM 281 CB GLN A 17 -5.190 15.100 -6.778 1.00 74.15 C ATOM 282 CG GLN A 17 -4.613 16.333 -7.454 1.00 51.14 C ATOM 283 CD GLN A 17 -3.631 15.989 -8.557 1.00 31.43 C ATOM 284 OE1 GLN A 17 -3.740 14.942 -9.196 1.00 25.43 O ATOM 285 NE2 GLN A 17 -2.665 16.870 -8.786 1.00 2.10 N ATOM 0 H GLN A 17 -4.688 13.051 -5.504 1.00 52.42 H new ATOM 0 HA GLN A 17 -4.182 15.733 -4.990 1.00 64.11 H new ATOM 0 HB2 GLN A 17 -4.703 14.213 -7.183 1.00 74.15 H new ATOM 0 HB3 GLN A 17 -6.249 15.023 -7.025 1.00 74.15 H new ATOM 0 HG2 GLN A 17 -5.426 16.929 -7.869 1.00 51.14 H new ATOM 0 HG3 GLN A 17 -4.114 16.951 -6.708 1.00 51.14 H new ATOM 0 HE21 GLN A 17 -2.613 17.725 -8.232 1.00 2.10 H new ATOM 0 HE22 GLN A 17 -1.975 16.692 -9.516 1.00 2.10 H new ATOM 294 N TYR A 18 -7.184 14.806 -4.182 1.00 31.55 N ATOM 295 CA TYR A 18 -8.425 15.230 -3.544 1.00 4.12 C ATOM 296 C TYR A 18 -8.290 15.212 -2.024 1.00 41.12 C ATOM 297 O TYR A 18 -8.958 15.971 -1.323 1.00 4.04 O ATOM 298 CB TYR A 18 -9.580 14.325 -3.975 1.00 50.32 C ATOM 299 CG TYR A 18 -9.841 14.345 -5.464 1.00 60.14 C ATOM 300 CD1 TYR A 18 -10.930 15.030 -5.990 1.00 31.54 C ATOM 301 CD2 TYR A 18 -8.999 13.678 -6.346 1.00 53.32 C ATOM 302 CE1 TYR A 18 -11.173 15.050 -7.349 1.00 71.24 C ATOM 303 CE2 TYR A 18 -9.234 13.694 -7.707 1.00 44.34 C ATOM 304 CZ TYR A 18 -10.322 14.381 -8.204 1.00 43.12 C ATOM 305 OH TYR A 18 -10.559 14.398 -9.559 1.00 54.35 O ATOM 0 H TYR A 18 -7.079 13.795 -4.269 1.00 31.55 H new ATOM 0 HA TYR A 18 -8.635 16.252 -3.860 1.00 4.12 H new ATOM 0 HB2 TYR A 18 -9.364 13.302 -3.666 1.00 50.32 H new ATOM 0 HB3 TYR A 18 -10.486 14.632 -3.452 1.00 50.32 H new ATOM 0 HD1 TYR A 18 -11.598 15.556 -5.324 1.00 31.54 H new ATOM 0 HD2 TYR A 18 -8.147 13.138 -5.961 1.00 53.32 H new ATOM 0 HE1 TYR A 18 -12.025 15.586 -7.740 1.00 71.24 H new ATOM 0 HE2 TYR A 18 -8.569 13.171 -8.379 1.00 44.34 H new ATOM 0 HH TYR A 18 -9.866 13.880 -10.019 1.00 54.35 H new ATOM 315 N GLU A 19 -7.420 14.340 -1.524 1.00 34.20 N ATOM 316 CA GLU A 19 -7.198 14.222 -0.088 1.00 4.43 C ATOM 317 C GLU A 19 -6.406 15.416 0.439 1.00 31.24 C ATOM 318 O GLU A 19 -6.657 15.902 1.543 1.00 53.05 O ATOM 319 CB GLU A 19 -6.455 12.923 0.231 1.00 32.02 C ATOM 320 CG GLU A 19 -7.213 11.672 -0.182 1.00 4.23 C ATOM 321 CD GLU A 19 -8.383 11.370 0.734 1.00 52.24 C ATOM 322 OE1 GLU A 19 -8.214 11.476 1.967 1.00 71.25 O ATOM 323 OE2 GLU A 19 -9.468 11.028 0.218 1.00 43.33 O ATOM 0 H GLU A 19 -6.858 13.706 -2.092 1.00 34.20 H new ATOM 0 HA GLU A 19 -8.170 14.206 0.404 1.00 4.43 H new ATOM 0 HB2 GLU A 19 -5.488 12.934 -0.272 1.00 32.02 H new ATOM 0 HB3 GLU A 19 -6.257 12.881 1.302 1.00 32.02 H new ATOM 0 HG2 GLU A 19 -7.577 11.792 -1.202 1.00 4.23 H new ATOM 0 HG3 GLU A 19 -6.530 10.822 -0.185 1.00 4.23 H new ATOM 330 N ILE A 20 -5.449 15.882 -0.356 1.00 74.42 N ATOM 331 CA ILE A 20 -4.622 17.018 0.029 1.00 25.44 C ATOM 332 C ILE A 20 -5.480 18.215 0.422 1.00 50.33 C ATOM 333 O ILE A 20 -5.103 19.006 1.286 1.00 23.21 O ATOM 334 CB ILE A 20 -3.670 17.433 -1.108 1.00 71.13 C ATOM 335 CG1 ILE A 20 -2.773 16.259 -1.507 1.00 33.05 C ATOM 336 CG2 ILE A 20 -2.830 18.629 -0.686 1.00 70.01 C ATOM 337 CD1 ILE A 20 -2.529 16.164 -2.996 1.00 63.42 C ATOM 0 H ILE A 20 -5.227 15.490 -1.271 1.00 74.42 H new ATOM 0 HA ILE A 20 -4.031 16.701 0.888 1.00 25.44 H new ATOM 0 HB ILE A 20 -4.266 17.720 -1.974 1.00 71.13 H new ATOM 0 HG12 ILE A 20 -1.815 16.354 -0.995 1.00 33.05 H new ATOM 0 HG13 ILE A 20 -3.228 15.331 -1.162 1.00 33.05 H new ATOM 0 HG21 ILE A 20 -2.162 18.910 -1.500 1.00 70.01 H new ATOM 0 HG22 ILE A 20 -3.485 19.467 -0.448 1.00 70.01 H new ATOM 0 HG23 ILE A 20 -2.240 18.368 0.193 1.00 70.01 H new ATOM 0 HD11 ILE A 20 -1.886 15.309 -3.205 1.00 63.42 H new ATOM 0 HD12 ILE A 20 -3.480 16.038 -3.513 1.00 63.42 H new ATOM 0 HD13 ILE A 20 -2.045 17.076 -3.344 1.00 63.42 H new ATOM 349 N ALA A 21 -6.638 18.342 -0.219 1.00 24.23 N ATOM 350 CA ALA A 21 -7.552 19.441 0.066 1.00 70.31 C ATOM 351 C ALA A 21 -7.828 19.552 1.561 1.00 20.15 C ATOM 352 O ALA A 21 -7.808 20.646 2.126 1.00 32.40 O ATOM 353 CB ALA A 21 -8.853 19.256 -0.701 1.00 14.34 C ATOM 0 H ALA A 21 -6.965 17.697 -0.939 1.00 24.23 H new ATOM 0 HA ALA A 21 -7.080 20.368 -0.259 1.00 70.31 H new ATOM 0 HB1 ALA A 21 -9.527 20.084 -0.479 1.00 14.34 H new ATOM 0 HB2 ALA A 21 -8.645 19.234 -1.771 1.00 14.34 H new ATOM 0 HB3 ALA A 21 -9.321 18.318 -0.403 1.00 14.34 H new ATOM 359 N TRP A 22 -8.086 18.414 2.197 1.00 45.53 N ATOM 360 CA TRP A 22 -8.366 18.385 3.628 1.00 55.13 C ATOM 361 C TRP A 22 -7.281 19.116 4.411 1.00 71.44 C ATOM 362 O TRP A 22 -7.574 19.891 5.321 1.00 50.11 O ATOM 363 CB TRP A 22 -8.480 16.940 4.116 1.00 13.24 C ATOM 364 CG TRP A 22 -8.623 16.826 5.604 1.00 71.21 C ATOM 365 CD1 TRP A 22 -7.618 16.852 6.528 1.00 11.02 C ATOM 366 CD2 TRP A 22 -9.842 16.665 6.338 1.00 42.10 C ATOM 367 NE1 TRP A 22 -8.139 16.717 7.793 1.00 44.33 N ATOM 368 CE2 TRP A 22 -9.501 16.602 7.703 1.00 24.12 C ATOM 369 CE3 TRP A 22 -11.188 16.571 5.975 1.00 30.33 C ATOM 370 CZ2 TRP A 22 -10.457 16.447 8.703 1.00 53.31 C ATOM 371 CZ3 TRP A 22 -12.136 16.417 6.969 1.00 73.04 C ATOM 372 CH2 TRP A 22 -11.768 16.357 8.319 1.00 3.32 C ATOM 0 H TRP A 22 -8.107 17.500 1.744 1.00 45.53 H new ATOM 0 HA TRP A 22 -9.314 18.895 3.798 1.00 55.13 H new ATOM 0 HB2 TRP A 22 -9.339 16.469 3.638 1.00 13.24 H new ATOM 0 HB3 TRP A 22 -7.596 16.386 3.799 1.00 13.24 H new ATOM 0 HD1 TRP A 22 -6.568 16.962 6.299 1.00 11.02 H new ATOM 0 HE1 TRP A 22 -7.599 16.704 8.658 1.00 44.33 H new ATOM 0 HE3 TRP A 22 -11.482 16.618 4.937 1.00 30.33 H new ATOM 0 HZ2 TRP A 22 -10.175 16.399 9.744 1.00 53.31 H new ATOM 0 HZ3 TRP A 22 -13.179 16.342 6.700 1.00 73.04 H new ATOM 0 HH2 TRP A 22 -12.533 16.237 9.072 1.00 3.32 H new ATOM 383 N PHE A 23 -6.027 18.863 4.051 1.00 2.50 N ATOM 384 CA PHE A 23 -4.897 19.497 4.721 1.00 13.31 C ATOM 385 C PHE A 23 -4.739 20.945 4.267 1.00 5.43 C ATOM 386 O PHE A 23 -4.263 21.796 5.020 1.00 35.13 O ATOM 387 CB PHE A 23 -3.610 18.719 4.442 1.00 4.41 C ATOM 388 CG PHE A 23 -2.361 19.515 4.698 1.00 34.33 C ATOM 389 CD1 PHE A 23 -1.677 20.111 3.652 1.00 52.24 C ATOM 390 CD2 PHE A 23 -1.872 19.665 5.986 1.00 51.21 C ATOM 391 CE1 PHE A 23 -0.528 20.844 3.884 1.00 54.11 C ATOM 392 CE2 PHE A 23 -0.724 20.397 6.224 1.00 13.13 C ATOM 393 CZ PHE A 23 -0.051 20.986 5.172 1.00 41.20 C ATOM 0 H PHE A 23 -5.768 18.224 3.300 1.00 2.50 H new ATOM 0 HA PHE A 23 -5.091 19.490 5.793 1.00 13.31 H new ATOM 0 HB2 PHE A 23 -3.594 17.823 5.063 1.00 4.41 H new ATOM 0 HB3 PHE A 23 -3.613 18.387 3.404 1.00 4.41 H new ATOM 0 HD1 PHE A 23 -2.046 20.002 2.643 1.00 52.24 H new ATOM 0 HD2 PHE A 23 -2.393 19.205 6.812 1.00 51.21 H new ATOM 0 HE1 PHE A 23 -0.004 21.305 3.059 1.00 54.11 H new ATOM 0 HE2 PHE A 23 -0.354 20.508 7.232 1.00 13.13 H new ATOM 0 HZ PHE A 23 0.847 21.557 5.356 1.00 41.20 H new ATOM 403 N LYS A 24 -5.139 21.219 3.030 1.00 31.33 N ATOM 404 CA LYS A 24 -5.043 22.563 2.474 1.00 40.02 C ATOM 405 C LYS A 24 -5.888 23.546 3.277 1.00 14.12 C ATOM 406 O LYS A 24 -5.569 24.731 3.358 1.00 13.44 O ATOM 407 CB LYS A 24 -5.492 22.565 1.011 1.00 62.12 C ATOM 408 CG LYS A 24 -5.406 23.930 0.350 1.00 63.31 C ATOM 409 CD LYS A 24 -4.057 24.143 -0.316 1.00 63.44 C ATOM 410 CE LYS A 24 -3.829 25.607 -0.659 1.00 74.13 C ATOM 411 NZ LYS A 24 -4.685 26.050 -1.794 1.00 53.14 N ATOM 0 H LYS A 24 -5.533 20.527 2.393 1.00 31.33 H new ATOM 0 HA LYS A 24 -4.001 22.878 2.529 1.00 40.02 H new ATOM 0 HB2 LYS A 24 -4.878 21.860 0.450 1.00 62.12 H new ATOM 0 HB3 LYS A 24 -6.520 22.208 0.955 1.00 62.12 H new ATOM 0 HG2 LYS A 24 -6.198 24.026 -0.392 1.00 63.31 H new ATOM 0 HG3 LYS A 24 -5.571 24.708 1.096 1.00 63.31 H new ATOM 0 HD2 LYS A 24 -3.264 23.796 0.347 1.00 63.44 H new ATOM 0 HD3 LYS A 24 -3.999 23.542 -1.224 1.00 63.44 H new ATOM 0 HE2 LYS A 24 -4.039 26.222 0.216 1.00 74.13 H new ATOM 0 HE3 LYS A 24 -2.780 25.762 -0.913 1.00 74.13 H new ATOM 0 HZ1 LYS A 24 -4.642 27.086 -1.878 1.00 53.14 H new ATOM 0 HZ2 LYS A 24 -4.344 25.617 -2.676 1.00 53.14 H new ATOM 0 HZ3 LYS A 24 -5.668 25.757 -1.622 1.00 53.14 H new ATOM 425 N ASN A 25 -6.967 23.045 3.870 1.00 32.02 N ATOM 426 CA ASN A 25 -7.858 23.880 4.668 1.00 21.33 C ATOM 427 C ASN A 25 -7.278 24.119 6.059 1.00 33.11 C ATOM 428 O ASN A 25 -7.768 24.962 6.812 1.00 65.35 O ATOM 429 CB ASN A 25 -9.236 23.226 4.783 1.00 34.15 C ATOM 430 CG ASN A 25 -10.006 23.266 3.478 1.00 72.25 C ATOM 431 OD1 ASN A 25 -10.436 24.329 3.030 1.00 63.05 O ATOM 432 ND2 ASN A 25 -10.184 22.104 2.860 1.00 32.41 N ATOM 0 H ASN A 25 -7.245 22.065 3.813 1.00 32.02 H new ATOM 0 HA ASN A 25 -7.961 24.842 4.166 1.00 21.33 H new ATOM 0 HB2 ASN A 25 -9.118 22.190 5.100 1.00 34.15 H new ATOM 0 HB3 ASN A 25 -9.812 23.733 5.557 1.00 34.15 H new ATOM 0 HD21 ASN A 25 -10.695 22.069 1.978 1.00 32.41 H new ATOM 0 HD22 ASN A 25 -9.810 21.247 3.268 1.00 32.41 H new ATOM 439 N LYS A 26 -6.232 23.372 6.395 1.00 60.35 N ATOM 440 CA LYS A 26 -5.583 23.502 7.694 1.00 41.34 C ATOM 441 C LYS A 26 -4.409 24.473 7.620 1.00 44.01 C ATOM 442 O LYS A 26 -4.091 25.154 8.596 1.00 61.04 O ATOM 443 CB LYS A 26 -5.099 22.136 8.185 1.00 41.05 C ATOM 444 CG LYS A 26 -6.122 21.028 8.004 1.00 24.32 C ATOM 445 CD LYS A 26 -7.346 21.251 8.876 1.00 41.41 C ATOM 446 CE LYS A 26 -7.199 20.571 10.229 1.00 41.55 C ATOM 447 NZ LYS A 26 -6.784 21.531 11.289 1.00 24.32 N ATOM 0 H LYS A 26 -5.815 22.669 5.785 1.00 60.35 H new ATOM 0 HA LYS A 26 -6.314 23.896 8.400 1.00 41.34 H new ATOM 0 HB2 LYS A 26 -4.188 21.869 7.650 1.00 41.05 H new ATOM 0 HB3 LYS A 26 -4.839 22.210 9.241 1.00 41.05 H new ATOM 0 HG2 LYS A 26 -6.424 20.978 6.958 1.00 24.32 H new ATOM 0 HG3 LYS A 26 -5.668 20.068 8.251 1.00 24.32 H new ATOM 0 HD2 LYS A 26 -7.501 22.320 9.020 1.00 41.41 H new ATOM 0 HD3 LYS A 26 -8.230 20.866 8.368 1.00 41.41 H new ATOM 0 HE2 LYS A 26 -8.146 20.109 10.508 1.00 41.55 H new ATOM 0 HE3 LYS A 26 -6.463 19.771 10.155 1.00 41.55 H new ATOM 0 HZ1 LYS A 26 -6.167 21.048 11.973 1.00 24.32 H new ATOM 0 HZ2 LYS A 26 -6.268 22.324 10.857 1.00 24.32 H new ATOM 0 HZ3 LYS A 26 -7.627 21.893 11.779 1.00 24.32 H new ATOM 461 N HIS A 27 -3.768 24.533 6.457 1.00 61.33 N ATOM 462 CA HIS A 27 -2.630 25.422 6.256 1.00 43.34 C ATOM 463 C HIS A 27 -2.680 26.064 4.872 1.00 3.45 C ATOM 464 O HIS A 27 -2.493 27.272 4.731 1.00 41.13 O ATOM 465 CB HIS A 27 -1.319 24.654 6.427 1.00 43.40 C ATOM 466 CG HIS A 27 -1.214 23.933 7.735 1.00 4.35 C ATOM 467 ND1 HIS A 27 -1.792 22.703 7.965 1.00 24.41 N ATOM 468 CD2 HIS A 27 -0.591 24.276 8.888 1.00 70.35 C ATOM 469 CE1 HIS A 27 -1.531 22.320 9.202 1.00 4.03 C ATOM 470 NE2 HIS A 27 -0.803 23.257 9.783 1.00 30.24 N ATOM 0 H HIS A 27 -4.018 23.976 5.640 1.00 61.33 H new ATOM 0 HA HIS A 27 -2.680 26.211 7.006 1.00 43.34 H new ATOM 0 HB2 HIS A 27 -1.221 23.933 5.615 1.00 43.40 H new ATOM 0 HB3 HIS A 27 -0.485 25.350 6.337 1.00 43.40 H new ATOM 0 HD2 HIS A 27 -0.032 25.182 9.069 1.00 70.35 H new ATOM 0 HE1 HIS A 27 -1.857 21.398 9.660 1.00 4.03 H new ATOM 0 HE2 HIS A 27 -0.455 23.228 10.741 1.00 30.24 H new ATOM 478 N GLY A 28 -2.933 25.247 3.854 1.00 4.35 N ATOM 479 CA GLY A 28 -3.002 25.754 2.496 1.00 24.42 C ATOM 480 C GLY A 28 -1.716 25.524 1.726 1.00 13.50 C ATOM 481 O GLY A 28 -1.391 26.279 0.809 1.00 2.12 O ATOM 0 H GLY A 28 -3.091 24.244 3.946 1.00 4.35 H new ATOM 0 HA2 GLY A 28 -3.827 25.271 1.972 1.00 24.42 H new ATOM 0 HA3 GLY A 28 -3.221 26.821 2.520 1.00 24.42 H new ATOM 485 N TYR A 29 -0.983 24.482 2.099 1.00 20.32 N ATOM 486 CA TYR A 29 0.276 24.158 1.440 1.00 64.34 C ATOM 487 C TYR A 29 0.278 22.714 0.947 1.00 32.33 C ATOM 488 O TYR A 29 -0.740 22.024 1.008 1.00 55.23 O ATOM 489 CB TYR A 29 1.449 24.384 2.395 1.00 65.21 C ATOM 490 CG TYR A 29 1.816 25.840 2.570 1.00 15.33 C ATOM 491 CD1 TYR A 29 0.971 26.712 3.247 1.00 42.33 C ATOM 492 CD2 TYR A 29 3.005 26.345 2.059 1.00 72.30 C ATOM 493 CE1 TYR A 29 1.301 28.044 3.409 1.00 40.01 C ATOM 494 CE2 TYR A 29 3.343 27.675 2.218 1.00 64.53 C ATOM 495 CZ TYR A 29 2.488 28.520 2.893 1.00 3.21 C ATOM 496 OH TYR A 29 2.821 29.846 3.052 1.00 24.10 O ATOM 0 H TYR A 29 -1.239 23.847 2.855 1.00 20.32 H new ATOM 0 HA TYR A 29 0.385 24.817 0.579 1.00 64.34 H new ATOM 0 HB2 TYR A 29 1.201 23.961 3.368 1.00 65.21 H new ATOM 0 HB3 TYR A 29 2.318 23.841 2.024 1.00 65.21 H new ATOM 0 HD1 TYR A 29 0.041 26.342 3.653 1.00 42.33 H new ATOM 0 HD2 TYR A 29 3.677 25.687 1.528 1.00 72.30 H new ATOM 0 HE1 TYR A 29 0.633 28.709 3.937 1.00 40.01 H new ATOM 0 HE2 TYR A 29 4.272 28.051 1.816 1.00 64.53 H new ATOM 0 HH TYR A 29 3.689 30.018 2.631 1.00 24.10 H new ATOM 506 N TYR A 30 1.429 22.263 0.461 1.00 74.13 N ATOM 507 CA TYR A 30 1.564 20.902 -0.044 1.00 61.21 C ATOM 508 C TYR A 30 2.967 20.362 0.215 1.00 23.30 C ATOM 509 O TYR A 30 3.155 19.341 0.877 1.00 60.54 O ATOM 510 CB TYR A 30 1.257 20.858 -1.542 1.00 44.10 C ATOM 511 CG TYR A 30 0.159 21.808 -1.963 1.00 42.22 C ATOM 512 CD1 TYR A 30 -1.149 21.365 -2.117 1.00 64.43 C ATOM 513 CD2 TYR A 30 0.429 23.149 -2.208 1.00 22.10 C ATOM 514 CE1 TYR A 30 -2.155 22.229 -2.503 1.00 33.24 C ATOM 515 CE2 TYR A 30 -0.571 24.020 -2.592 1.00 53.41 C ATOM 516 CZ TYR A 30 -1.862 23.556 -2.738 1.00 63.33 C ATOM 517 OH TYR A 30 -2.861 24.420 -3.122 1.00 41.52 O ATOM 0 H TYR A 30 2.282 22.820 0.406 1.00 74.13 H new ATOM 0 HA TYR A 30 0.848 20.273 0.485 1.00 61.21 H new ATOM 0 HB2 TYR A 30 2.164 21.096 -2.097 1.00 44.10 H new ATOM 0 HB3 TYR A 30 0.972 19.842 -1.816 1.00 44.10 H new ATOM 0 HD1 TYR A 30 -1.383 20.327 -1.932 1.00 64.43 H new ATOM 0 HD2 TYR A 30 1.438 23.516 -2.096 1.00 22.10 H new ATOM 0 HE1 TYR A 30 -3.166 21.867 -2.620 1.00 33.24 H new ATOM 0 HE2 TYR A 30 -0.344 25.059 -2.777 1.00 53.41 H new ATOM 0 HH TYR A 30 -2.488 25.318 -3.246 1.00 41.52 H new ATOM 527 N PRO A 31 3.978 21.064 -0.318 1.00 61.23 N ATOM 528 CA PRO A 31 5.383 20.676 -0.158 1.00 74.31 C ATOM 529 C PRO A 31 5.877 20.865 1.272 1.00 34.52 C ATOM 530 O PRO A 31 5.083 21.075 2.190 1.00 65.51 O ATOM 531 CB PRO A 31 6.122 21.621 -1.108 1.00 63.44 C ATOM 532 CG PRO A 31 5.234 22.811 -1.226 1.00 4.10 C ATOM 533 CD PRO A 31 3.828 22.291 -1.118 1.00 73.24 C ATOM 0 HA PRO A 31 5.542 19.620 -0.376 1.00 74.31 H new ATOM 0 HB2 PRO A 31 7.100 21.895 -0.712 1.00 63.44 H new ATOM 0 HB3 PRO A 31 6.290 21.155 -2.079 1.00 63.44 H new ATOM 0 HG2 PRO A 31 5.444 23.534 -0.438 1.00 4.10 H new ATOM 0 HG3 PRO A 31 5.389 23.321 -2.177 1.00 4.10 H new ATOM 0 HD2 PRO A 31 3.170 23.010 -0.631 1.00 73.24 H new ATOM 0 HD3 PRO A 31 3.401 22.082 -2.099 1.00 73.24 H new ATOM 541 N TRP A 32 7.190 20.789 1.454 1.00 31.00 N ATOM 542 CA TRP A 32 7.789 20.952 2.774 1.00 42.23 C ATOM 543 C TRP A 32 7.949 22.428 3.120 1.00 0.41 C ATOM 544 O TRP A 32 8.499 22.773 4.166 1.00 51.04 O ATOM 545 CB TRP A 32 9.148 20.252 2.829 1.00 1.55 C ATOM 546 CG TRP A 32 10.266 21.080 2.271 1.00 52.22 C ATOM 547 CD1 TRP A 32 11.139 21.859 2.974 1.00 5.33 C ATOM 548 CD2 TRP A 32 10.628 21.212 0.892 1.00 50.20 C ATOM 549 NE1 TRP A 32 12.023 22.468 2.116 1.00 60.34 N ATOM 550 CE2 TRP A 32 11.731 22.086 0.833 1.00 50.42 C ATOM 551 CE3 TRP A 32 10.129 20.676 -0.298 1.00 65.41 C ATOM 552 CZ2 TRP A 32 12.340 22.435 -0.369 1.00 44.15 C ATOM 553 CZ3 TRP A 32 10.735 21.023 -1.491 1.00 22.04 C ATOM 554 CH2 TRP A 32 11.832 21.895 -1.519 1.00 55.13 C ATOM 0 H TRP A 32 7.860 20.616 0.705 1.00 31.00 H new ATOM 0 HA TRP A 32 7.123 20.496 3.507 1.00 42.23 H new ATOM 0 HB2 TRP A 32 9.376 19.997 3.864 1.00 1.55 H new ATOM 0 HB3 TRP A 32 9.089 19.315 2.276 1.00 1.55 H new ATOM 0 HD1 TRP A 32 11.136 21.979 4.047 1.00 5.33 H new ATOM 0 HE1 TRP A 32 12.774 23.101 2.390 1.00 60.34 H new ATOM 0 HE3 TRP A 32 9.285 20.003 -0.286 1.00 65.41 H new ATOM 0 HZ2 TRP A 32 13.184 23.108 -0.393 1.00 44.15 H new ATOM 0 HZ3 TRP A 32 10.357 20.615 -2.417 1.00 22.04 H new ATOM 0 HH2 TRP A 32 12.285 22.146 -2.467 1.00 55.13 H new ATOM 565 N GLU A 33 7.465 23.295 2.236 1.00 11.31 N ATOM 566 CA GLU A 33 7.556 24.735 2.450 1.00 32.23 C ATOM 567 C GLU A 33 6.370 25.239 3.268 1.00 41.10 C ATOM 568 O GLU A 33 5.745 26.242 2.921 1.00 22.30 O ATOM 569 CB GLU A 33 7.614 25.470 1.109 1.00 20.44 C ATOM 570 CG GLU A 33 8.596 24.860 0.123 1.00 4.05 C ATOM 571 CD GLU A 33 8.518 25.499 -1.249 1.00 53.43 C ATOM 572 OE1 GLU A 33 8.516 26.746 -1.323 1.00 41.21 O ATOM 573 OE2 GLU A 33 8.458 24.754 -2.249 1.00 75.11 O ATOM 0 H GLU A 33 7.006 23.026 1.366 1.00 11.31 H new ATOM 0 HA GLU A 33 8.471 24.937 3.006 1.00 32.23 H new ATOM 0 HB2 GLU A 33 6.619 25.474 0.663 1.00 20.44 H new ATOM 0 HB3 GLU A 33 7.888 26.510 1.286 1.00 20.44 H new ATOM 0 HG2 GLU A 33 9.609 24.966 0.512 1.00 4.05 H new ATOM 0 HG3 GLU A 33 8.399 23.792 0.034 1.00 4.05 H new ATOM 580 N ILE A 34 6.067 24.537 4.354 1.00 33.42 N ATOM 581 CA ILE A 34 4.957 24.913 5.221 1.00 21.23 C ATOM 582 C ILE A 34 5.440 25.754 6.398 1.00 31.54 C ATOM 583 O ILE A 34 6.424 25.428 7.063 1.00 13.44 O ATOM 584 CB ILE A 34 4.218 23.673 5.759 1.00 13.53 C ATOM 585 CG1 ILE A 34 3.712 22.812 4.601 1.00 70.43 C ATOM 586 CG2 ILE A 34 3.064 24.094 6.657 1.00 33.42 C ATOM 587 CD1 ILE A 34 3.665 21.334 4.922 1.00 11.22 C ATOM 0 H ILE A 34 6.574 23.705 4.655 1.00 33.42 H new ATOM 0 HA ILE A 34 4.268 25.502 4.615 1.00 21.23 H new ATOM 0 HB ILE A 34 4.916 23.080 6.350 1.00 13.53 H new ATOM 0 HG12 ILE A 34 2.713 23.146 4.320 1.00 70.43 H new ATOM 0 HG13 ILE A 34 4.356 22.967 3.735 1.00 70.43 H new ATOM 0 HG21 ILE A 34 2.551 23.207 7.030 1.00 33.42 H new ATOM 0 HG22 ILE A 34 3.449 24.671 7.498 1.00 33.42 H new ATOM 0 HG23 ILE A 34 2.364 24.706 6.087 1.00 33.42 H new ATOM 0 HD11 ILE A 34 3.297 20.785 4.055 1.00 11.22 H new ATOM 0 HD12 ILE A 34 4.666 20.984 5.174 1.00 11.22 H new ATOM 0 HD13 ILE A 34 2.998 21.166 5.768 1.00 11.22 H new ATOM 599 N PRO A 35 4.731 26.861 6.665 1.00 63.23 N ATOM 600 CA PRO A 35 5.067 27.770 7.764 1.00 3.31 C ATOM 601 C PRO A 35 4.798 27.151 9.131 1.00 4.14 C ATOM 602 O PRO A 35 4.507 25.960 9.237 1.00 32.33 O ATOM 603 CB PRO A 35 4.144 28.968 7.529 1.00 54.05 C ATOM 604 CG PRO A 35 2.988 28.412 6.770 1.00 22.11 C ATOM 605 CD PRO A 35 3.547 27.310 5.913 1.00 21.24 C ATOM 0 HA PRO A 35 6.127 28.026 7.771 1.00 3.31 H new ATOM 0 HB2 PRO A 35 3.823 29.411 8.472 1.00 54.05 H new ATOM 0 HB3 PRO A 35 4.649 29.752 6.964 1.00 54.05 H new ATOM 0 HG2 PRO A 35 2.224 28.030 7.447 1.00 22.11 H new ATOM 0 HG3 PRO A 35 2.517 29.181 6.158 1.00 22.11 H new ATOM 0 HD2 PRO A 35 2.828 26.503 5.777 1.00 21.24 H new ATOM 0 HD3 PRO A 35 3.814 27.670 4.919 1.00 21.24 H new ATOM 613 N ARG A 36 4.898 27.967 10.175 1.00 11.45 N ATOM 614 CA ARG A 36 4.666 27.499 11.536 1.00 20.14 C ATOM 615 C ARG A 36 3.288 27.929 12.032 1.00 24.11 C ATOM 616 O ARG A 36 2.699 28.878 11.513 1.00 63.20 O ATOM 617 CB ARG A 36 5.748 28.036 12.475 1.00 41.31 C ATOM 618 CG ARG A 36 5.940 29.541 12.385 1.00 54.50 C ATOM 619 CD ARG A 36 7.056 29.904 11.418 1.00 53.21 C ATOM 620 NE ARG A 36 6.642 30.931 10.465 1.00 60.41 N ATOM 621 CZ ARG A 36 7.376 31.305 9.423 1.00 62.20 C ATOM 622 NH1 ARG A 36 8.555 30.739 9.201 1.00 12.41 N ATOM 623 NH2 ARG A 36 6.931 32.246 8.600 1.00 25.02 N ATOM 0 H ARG A 36 5.138 28.956 10.104 1.00 11.45 H new ATOM 0 HA ARG A 36 4.708 26.410 11.530 1.00 20.14 H new ATOM 0 HB2 ARG A 36 5.491 27.772 13.501 1.00 41.31 H new ATOM 0 HB3 ARG A 36 6.693 27.543 12.246 1.00 41.31 H new ATOM 0 HG2 ARG A 36 5.010 30.009 12.061 1.00 54.50 H new ATOM 0 HG3 ARG A 36 6.170 29.939 13.373 1.00 54.50 H new ATOM 0 HD2 ARG A 36 7.921 30.258 11.979 1.00 53.21 H new ATOM 0 HD3 ARG A 36 7.370 29.012 10.876 1.00 53.21 H new ATOM 0 HE ARG A 36 5.740 31.386 10.608 1.00 60.41 H new ATOM 0 HH11 ARG A 36 8.900 30.015 9.831 1.00 12.41 H new ATOM 0 HH12 ARG A 36 9.117 31.028 8.400 1.00 12.41 H new ATOM 0 HH21 ARG A 36 6.025 32.683 8.767 1.00 25.02 H new ATOM 0 HH22 ARG A 36 7.495 32.533 7.800 1.00 25.02 H new ATOM 637 N CYS A 37 2.781 27.225 13.038 1.00 62.12 N ATOM 638 CA CYS A 37 1.472 27.533 13.603 1.00 61.21 C ATOM 639 C CYS A 37 1.547 28.752 14.516 1.00 2.10 C ATOM 640 O CYS A 37 0.732 29.668 14.413 1.00 34.34 O ATOM 641 CB CYS A 37 0.934 26.331 14.380 1.00 33.22 C ATOM 642 SG CYS A 37 0.127 25.085 13.347 1.00 10.05 S ATOM 0 H CYS A 37 3.256 26.437 13.479 1.00 62.12 H new ATOM 0 HA CYS A 37 0.793 27.759 12.781 1.00 61.21 H new ATOM 0 HB2 CYS A 37 1.757 25.863 14.919 1.00 33.22 H new ATOM 0 HB3 CYS A 37 0.223 26.684 15.127 1.00 33.22 H new ATOM 0 HG CYS A 37 -0.292 24.107 14.094 1.00 10.05 H new TER 648 CYS A 37