USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 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= 0.637 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.193 USER MOD Set 2.1: A 27 HIS : no HD1:sc= -1.03 K(o=-1,f=-3.8) USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 0.633 (180deg=0.19) 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= -0.433 X(o=-0.43,f=-0.16) 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 73:sc= 1.26 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) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.779 -1.382 -1.208 1.00 3.13 N ATOM 2 CA MET A 1 5.418 -0.197 -0.438 1.00 21.10 C ATOM 3 C MET A 1 5.485 1.056 -1.305 1.00 73.14 C ATOM 4 O MET A 1 6.561 1.606 -1.538 1.00 43.10 O ATOM 5 CB MET A 1 6.345 -0.045 0.770 1.00 71.32 C ATOM 6 CG MET A 1 6.034 -1.013 1.900 1.00 70.21 C ATOM 7 SD MET A 1 6.779 -2.636 1.649 1.00 1.14 S ATOM 8 CE MET A 1 5.663 -3.670 2.594 1.00 21.40 C ATOM 0 H1 MET A 1 6.230 -2.079 -0.582 1.00 3.13 H new ATOM 0 H2 MET A 1 4.923 -1.797 -1.628 1.00 3.13 H new ATOM 0 H3 MET A 1 6.442 -1.116 -1.964 1.00 3.13 H new ATOM 0 HA MET A 1 4.393 -0.321 -0.087 1.00 21.10 H new ATOM 0 HB2 MET A 1 7.376 -0.194 0.448 1.00 71.32 H new ATOM 0 HB3 MET A 1 6.273 0.975 1.147 1.00 71.32 H new ATOM 0 HG2 MET A 1 6.392 -0.595 2.841 1.00 70.21 H new ATOM 0 HG3 MET A 1 4.953 -1.124 1.991 1.00 70.21 H new ATOM 0 HE1 MET A 1 5.992 -4.708 2.536 1.00 21.40 H new ATOM 0 HE2 MET A 1 5.662 -3.347 3.635 1.00 21.40 H new ATOM 0 HE3 MET A 1 4.656 -3.585 2.187 1.00 21.40 H new ATOM 18 N LYS A 2 4.328 1.502 -1.782 1.00 15.20 N ATOM 19 CA LYS A 2 4.253 2.691 -2.623 1.00 64.12 C ATOM 20 C LYS A 2 5.220 2.587 -3.798 1.00 62.14 C ATOM 21 O LYS A 2 6.131 3.403 -3.940 1.00 23.14 O ATOM 22 CB LYS A 2 4.566 3.943 -1.801 1.00 2.02 C ATOM 23 CG LYS A 2 3.380 4.461 -1.006 1.00 21.54 C ATOM 24 CD LYS A 2 3.257 5.972 -1.107 1.00 24.31 C ATOM 25 CE LYS A 2 2.806 6.584 0.210 1.00 32.22 C ATOM 26 NZ LYS A 2 2.514 8.038 0.075 1.00 21.20 N ATOM 0 H LYS A 2 3.428 1.057 -1.600 1.00 15.20 H new ATOM 0 HA LYS A 2 3.239 2.765 -3.015 1.00 64.12 H new ATOM 0 HB2 LYS A 2 5.384 3.722 -1.115 1.00 2.02 H new ATOM 0 HB3 LYS A 2 4.915 4.729 -2.471 1.00 2.02 H new ATOM 0 HG2 LYS A 2 2.465 3.995 -1.372 1.00 21.54 H new ATOM 0 HG3 LYS A 2 3.488 4.173 0.040 1.00 21.54 H new ATOM 0 HD2 LYS A 2 4.218 6.398 -1.397 1.00 24.31 H new ATOM 0 HD3 LYS A 2 2.545 6.228 -1.891 1.00 24.31 H new ATOM 0 HE2 LYS A 2 1.915 6.066 0.565 1.00 32.22 H new ATOM 0 HE3 LYS A 2 3.581 6.438 0.963 1.00 32.22 H new ATOM 0 HZ1 LYS A 2 2.210 8.418 0.994 1.00 21.20 H new ATOM 0 HZ2 LYS A 2 3.371 8.536 -0.239 1.00 21.20 H new ATOM 0 HZ3 LYS A 2 1.757 8.177 -0.624 1.00 21.20 H new ATOM 40 N PHE A 3 5.015 1.579 -4.640 1.00 40.31 N ATOM 41 CA PHE A 3 5.869 1.369 -5.804 1.00 15.42 C ATOM 42 C PHE A 3 5.837 2.583 -6.728 1.00 11.54 C ATOM 43 O PHE A 3 4.992 3.467 -6.583 1.00 34.13 O ATOM 44 CB PHE A 3 5.426 0.121 -6.569 1.00 33.41 C ATOM 45 CG PHE A 3 5.986 -1.156 -6.009 1.00 45.53 C ATOM 46 CD1 PHE A 3 6.695 -2.030 -6.818 1.00 14.12 C ATOM 47 CD2 PHE A 3 5.805 -1.481 -4.675 1.00 11.13 C ATOM 48 CE1 PHE A 3 7.212 -3.205 -6.306 1.00 3.10 C ATOM 49 CE2 PHE A 3 6.321 -2.654 -4.157 1.00 74.12 C ATOM 50 CZ PHE A 3 7.024 -3.518 -4.974 1.00 40.30 C ATOM 0 H PHE A 3 4.265 0.895 -4.538 1.00 40.31 H new ATOM 0 HA PHE A 3 6.891 1.228 -5.453 1.00 15.42 H new ATOM 0 HB2 PHE A 3 4.337 0.066 -6.559 1.00 33.41 H new ATOM 0 HB3 PHE A 3 5.731 0.216 -7.611 1.00 33.41 H new ATOM 0 HD1 PHE A 3 6.845 -1.790 -7.860 1.00 14.12 H new ATOM 0 HD2 PHE A 3 5.254 -0.810 -4.032 1.00 11.13 H new ATOM 0 HE1 PHE A 3 7.762 -3.878 -6.947 1.00 3.10 H new ATOM 0 HE2 PHE A 3 6.175 -2.895 -3.114 1.00 74.12 H new ATOM 0 HZ PHE A 3 7.426 -4.436 -4.572 1.00 40.30 H new ATOM 60 N LYS A 4 6.765 2.621 -7.678 1.00 32.41 N ATOM 61 CA LYS A 4 6.845 3.724 -8.627 1.00 51.51 C ATOM 62 C LYS A 4 6.525 3.250 -10.041 1.00 52.51 C ATOM 63 O LYS A 4 6.021 4.015 -10.864 1.00 11.42 O ATOM 64 CB LYS A 4 8.239 4.354 -8.592 1.00 63.02 C ATOM 65 CG LYS A 4 8.760 4.600 -7.187 1.00 4.50 C ATOM 66 CD LYS A 4 9.827 3.589 -6.802 1.00 61.14 C ATOM 67 CE LYS A 4 10.336 3.826 -5.389 1.00 3.11 C ATOM 68 NZ LYS A 4 10.395 2.564 -4.601 1.00 72.43 N ATOM 0 H LYS A 4 7.473 1.899 -7.811 1.00 32.41 H new ATOM 0 HA LYS A 4 6.107 4.473 -8.338 1.00 51.51 H new ATOM 0 HB2 LYS A 4 8.936 3.703 -9.120 1.00 63.02 H new ATOM 0 HB3 LYS A 4 8.215 5.300 -9.132 1.00 63.02 H new ATOM 0 HG2 LYS A 4 9.172 5.607 -7.122 1.00 4.50 H new ATOM 0 HG3 LYS A 4 7.934 4.547 -6.477 1.00 4.50 H new ATOM 0 HD2 LYS A 4 9.419 2.581 -6.879 1.00 61.14 H new ATOM 0 HD3 LYS A 4 10.658 3.651 -7.504 1.00 61.14 H new ATOM 0 HE2 LYS A 4 11.329 4.274 -5.431 1.00 3.11 H new ATOM 0 HE3 LYS A 4 9.685 4.539 -4.884 1.00 3.11 H new ATOM 0 HZ1 LYS A 4 10.747 2.768 -3.644 1.00 72.43 H new ATOM 0 HZ2 LYS A 4 9.444 2.149 -4.539 1.00 72.43 H new ATOM 0 HZ3 LYS A 4 11.036 1.892 -5.069 1.00 72.43 H new ATOM 82 N PHE A 5 6.819 1.984 -10.317 1.00 1.23 N ATOM 83 CA PHE A 5 6.562 1.408 -11.631 1.00 40.25 C ATOM 84 C PHE A 5 5.148 0.841 -11.710 1.00 33.14 C ATOM 85 O PHE A 5 4.512 0.872 -12.762 1.00 43.44 O ATOM 86 CB PHE A 5 7.582 0.310 -11.939 1.00 31.12 C ATOM 87 CG PHE A 5 8.996 0.810 -12.017 1.00 21.20 C ATOM 88 CD1 PHE A 5 9.492 1.343 -13.196 1.00 24.23 C ATOM 89 CD2 PHE A 5 9.829 0.746 -10.912 1.00 4.43 C ATOM 90 CE1 PHE A 5 10.793 1.804 -13.271 1.00 2.11 C ATOM 91 CE2 PHE A 5 11.131 1.207 -10.981 1.00 33.52 C ATOM 92 CZ PHE A 5 11.614 1.735 -12.162 1.00 73.11 C ATOM 0 H PHE A 5 7.236 1.337 -9.647 1.00 1.23 H new ATOM 0 HA PHE A 5 6.658 2.201 -12.372 1.00 40.25 H new ATOM 0 HB2 PHE A 5 7.519 -0.459 -11.169 1.00 31.12 H new ATOM 0 HB3 PHE A 5 7.320 -0.163 -12.885 1.00 31.12 H new ATOM 0 HD1 PHE A 5 8.855 1.399 -14.066 1.00 24.23 H new ATOM 0 HD2 PHE A 5 9.458 0.332 -9.986 1.00 4.43 H new ATOM 0 HE1 PHE A 5 11.167 2.218 -14.196 1.00 2.11 H new ATOM 0 HE2 PHE A 5 11.770 1.154 -10.112 1.00 33.52 H new ATOM 0 HZ PHE A 5 12.631 2.093 -12.219 1.00 73.11 H new ATOM 102 N ASN A 6 4.662 0.322 -10.587 1.00 30.24 N ATOM 103 CA ASN A 6 3.323 -0.254 -10.527 1.00 64.12 C ATOM 104 C ASN A 6 2.286 0.724 -11.069 1.00 13.42 C ATOM 105 O ASN A 6 2.519 1.930 -11.155 1.00 53.22 O ATOM 106 CB ASN A 6 2.975 -0.640 -9.088 1.00 51.31 C ATOM 107 CG ASN A 6 3.185 -2.117 -8.819 1.00 32.35 C ATOM 108 OD1 ASN A 6 4.292 -2.635 -8.965 1.00 30.20 O ATOM 109 ND2 ASN A 6 2.119 -2.803 -8.422 1.00 61.44 N ATOM 0 H ASN A 6 5.175 0.288 -9.706 1.00 30.24 H new ATOM 0 HA ASN A 6 3.311 -1.149 -11.148 1.00 64.12 H new ATOM 0 HB2 ASN A 6 3.588 -0.057 -8.400 1.00 51.31 H new ATOM 0 HB3 ASN A 6 1.936 -0.381 -8.886 1.00 51.31 H new ATOM 0 HD21 ASN A 6 2.199 -3.801 -8.225 1.00 61.44 H new ATOM 0 HD22 ASN A 6 1.221 -2.332 -8.314 1.00 61.44 H new ATOM 116 N PRO A 7 1.111 0.195 -11.442 1.00 63.22 N ATOM 117 CA PRO A 7 0.014 1.004 -11.981 1.00 33.53 C ATOM 118 C PRO A 7 -0.617 1.903 -10.923 1.00 22.11 C ATOM 119 O PRO A 7 -1.073 3.007 -11.223 1.00 30.13 O ATOM 120 CB PRO A 7 -0.994 -0.043 -12.463 1.00 14.42 C ATOM 121 CG PRO A 7 -0.716 -1.248 -11.633 1.00 4.01 C ATOM 122 CD PRO A 7 0.764 -1.234 -11.367 1.00 23.31 C ATOM 0 HA PRO A 7 0.353 1.682 -12.764 1.00 33.53 H new ATOM 0 HB2 PRO A 7 -2.019 0.303 -12.328 1.00 14.42 H new ATOM 0 HB3 PRO A 7 -0.867 -0.256 -13.524 1.00 14.42 H new ATOM 0 HG2 PRO A 7 -1.280 -1.219 -10.701 1.00 4.01 H new ATOM 0 HG3 PRO A 7 -1.010 -2.158 -12.155 1.00 4.01 H new ATOM 0 HD2 PRO A 7 1.000 -1.654 -10.389 1.00 23.31 H new ATOM 0 HD3 PRO A 7 1.311 -1.820 -12.106 1.00 23.31 H new ATOM 130 N THR A 8 -0.639 1.424 -9.683 1.00 11.53 N ATOM 131 CA THR A 8 -1.214 2.185 -8.580 1.00 72.14 C ATOM 132 C THR A 8 -0.513 3.528 -8.414 1.00 43.00 C ATOM 133 O THR A 8 -1.052 4.449 -7.802 1.00 45.20 O ATOM 134 CB THR A 8 -1.127 1.406 -7.255 1.00 32.54 C ATOM 135 OG1 THR A 8 -2.017 1.979 -6.290 1.00 23.20 O ATOM 136 CG2 THR A 8 0.294 1.418 -6.712 1.00 31.12 C ATOM 0 H THR A 8 -0.265 0.513 -9.417 1.00 11.53 H new ATOM 0 HA THR A 8 -2.263 2.354 -8.825 1.00 72.14 H new ATOM 0 HB THR A 8 -1.417 0.373 -7.447 1.00 32.54 H new ATOM 0 HG1 THR A 8 -1.957 1.477 -5.451 1.00 23.20 H new ATOM 0 HG21 THR A 8 0.330 0.861 -5.776 1.00 31.12 H new ATOM 0 HG22 THR A 8 0.964 0.954 -7.436 1.00 31.12 H new ATOM 0 HG23 THR A 8 0.607 2.447 -6.535 1.00 31.12 H new ATOM 144 N GLY A 9 0.693 3.633 -8.964 1.00 24.10 N ATOM 145 CA GLY A 9 1.449 4.868 -8.866 1.00 13.25 C ATOM 146 C GLY A 9 0.647 6.075 -9.311 1.00 12.02 C ATOM 147 O GLY A 9 0.706 7.135 -8.686 1.00 74.30 O ATOM 0 H GLY A 9 1.160 2.884 -9.476 1.00 24.10 H new ATOM 0 HA2 GLY A 9 1.773 5.011 -7.835 1.00 13.25 H new ATOM 0 HA3 GLY A 9 2.349 4.789 -9.476 1.00 13.25 H new ATOM 151 N THR A 10 -0.105 5.917 -10.396 1.00 63.10 N ATOM 152 CA THR A 10 -0.919 7.003 -10.926 1.00 75.44 C ATOM 153 C THR A 10 -2.168 7.218 -10.079 1.00 31.32 C ATOM 154 O THR A 10 -2.460 8.339 -9.661 1.00 33.52 O ATOM 155 CB THR A 10 -1.342 6.729 -12.382 1.00 60.41 C ATOM 156 OG1 THR A 10 -0.185 6.497 -13.193 1.00 24.23 O ATOM 157 CG2 THR A 10 -2.135 7.898 -12.945 1.00 13.34 C ATOM 0 H THR A 10 -0.167 5.047 -10.925 1.00 63.10 H new ATOM 0 HA THR A 10 -0.304 7.902 -10.897 1.00 75.44 H new ATOM 0 HB THR A 10 -1.976 5.842 -12.391 1.00 60.41 H new ATOM 0 HG1 THR A 10 -0.463 6.322 -14.116 1.00 24.23 H new ATOM 0 HG21 THR A 10 -2.422 7.681 -13.974 1.00 13.34 H new ATOM 0 HG22 THR A 10 -3.030 8.054 -12.343 1.00 13.34 H new ATOM 0 HG23 THR A 10 -1.521 8.799 -12.922 1.00 13.34 H new ATOM 165 N ILE A 11 -2.901 6.138 -9.828 1.00 65.11 N ATOM 166 CA ILE A 11 -4.117 6.209 -9.028 1.00 40.33 C ATOM 167 C ILE A 11 -3.847 6.854 -7.673 1.00 42.21 C ATOM 168 O ILE A 11 -4.493 7.833 -7.299 1.00 41.34 O ATOM 169 CB ILE A 11 -4.728 4.813 -8.807 1.00 11.10 C ATOM 170 CG1 ILE A 11 -5.093 4.174 -10.148 1.00 72.23 C ATOM 171 CG2 ILE A 11 -5.952 4.907 -7.908 1.00 60.02 C ATOM 172 CD1 ILE A 11 -4.107 3.121 -10.604 1.00 53.12 C ATOM 0 H ILE A 11 -2.673 5.203 -10.167 1.00 65.11 H new ATOM 0 HA ILE A 11 -4.825 6.822 -9.585 1.00 40.33 H new ATOM 0 HB ILE A 11 -3.988 4.182 -8.315 1.00 11.10 H new ATOM 0 HG12 ILE A 11 -6.083 3.724 -10.069 1.00 72.23 H new ATOM 0 HG13 ILE A 11 -5.157 4.953 -10.907 1.00 72.23 H new ATOM 0 HG21 ILE A 11 -6.373 3.912 -7.761 1.00 60.02 H new ATOM 0 HG22 ILE A 11 -5.664 5.325 -6.944 1.00 60.02 H new ATOM 0 HG23 ILE A 11 -6.697 5.551 -8.374 1.00 60.02 H new ATOM 0 HD11 ILE A 11 -4.429 2.711 -11.561 1.00 53.12 H new ATOM 0 HD12 ILE A 11 -3.120 3.570 -10.715 1.00 53.12 H new ATOM 0 HD13 ILE A 11 -4.060 2.322 -9.864 1.00 53.12 H new ATOM 184 N VAL A 12 -2.886 6.300 -6.941 1.00 21.41 N ATOM 185 CA VAL A 12 -2.527 6.822 -5.628 1.00 12.11 C ATOM 186 C VAL A 12 -2.202 8.310 -5.699 1.00 20.14 C ATOM 187 O VAL A 12 -2.425 9.052 -4.742 1.00 32.12 O ATOM 188 CB VAL A 12 -1.320 6.071 -5.036 1.00 4.42 C ATOM 189 CG1 VAL A 12 -0.886 6.707 -3.724 1.00 13.32 C ATOM 190 CG2 VAL A 12 -1.651 4.600 -4.841 1.00 32.34 C ATOM 0 H VAL A 12 -2.342 5.489 -7.235 1.00 21.41 H new ATOM 0 HA VAL A 12 -3.391 6.672 -4.980 1.00 12.11 H new ATOM 0 HB VAL A 12 -0.490 6.143 -5.739 1.00 4.42 H new ATOM 0 HG11 VAL A 12 -0.032 6.163 -3.321 1.00 13.32 H new ATOM 0 HG12 VAL A 12 -0.605 7.746 -3.899 1.00 13.32 H new ATOM 0 HG13 VAL A 12 -1.710 6.669 -3.011 1.00 13.32 H new ATOM 0 HG21 VAL A 12 -0.787 4.085 -4.422 1.00 32.34 H new ATOM 0 HG22 VAL A 12 -2.496 4.504 -4.159 1.00 32.34 H new ATOM 0 HG23 VAL A 12 -1.908 4.154 -5.802 1.00 32.34 H new ATOM 200 N LYS A 13 -1.673 8.741 -6.839 1.00 32.32 N ATOM 201 CA LYS A 13 -1.318 10.141 -7.037 1.00 70.22 C ATOM 202 C LYS A 13 -2.560 10.985 -7.303 1.00 34.03 C ATOM 203 O LYS A 13 -2.633 12.146 -6.900 1.00 45.31 O ATOM 204 CB LYS A 13 -0.336 10.279 -8.203 1.00 1.02 C ATOM 205 CG LYS A 13 -0.910 11.021 -9.397 1.00 72.23 C ATOM 206 CD LYS A 13 0.100 11.126 -10.527 1.00 64.51 C ATOM 207 CE LYS A 13 0.020 12.475 -11.224 1.00 13.22 C ATOM 208 NZ LYS A 13 0.909 13.484 -10.584 1.00 62.30 N ATOM 0 H LYS A 13 -1.481 8.140 -7.640 1.00 32.32 H new ATOM 0 HA LYS A 13 -0.843 10.502 -6.125 1.00 70.22 H new ATOM 0 HB2 LYS A 13 0.556 10.801 -7.856 1.00 1.02 H new ATOM 0 HB3 LYS A 13 -0.020 9.285 -8.521 1.00 1.02 H new ATOM 0 HG2 LYS A 13 -1.802 10.505 -9.752 1.00 72.23 H new ATOM 0 HG3 LYS A 13 -1.220 12.020 -9.091 1.00 72.23 H new ATOM 0 HD2 LYS A 13 1.105 10.978 -10.132 1.00 64.51 H new ATOM 0 HD3 LYS A 13 -0.078 10.331 -11.251 1.00 64.51 H new ATOM 0 HE2 LYS A 13 0.297 12.359 -12.272 1.00 13.22 H new ATOM 0 HE3 LYS A 13 -1.009 12.833 -11.204 1.00 13.22 H new ATOM 0 HZ1 LYS A 13 0.826 14.390 -11.088 1.00 62.30 H new ATOM 0 HZ2 LYS A 13 0.629 13.614 -9.591 1.00 62.30 H new ATOM 0 HZ3 LYS A 13 1.894 13.154 -10.625 1.00 62.30 H new ATOM 222 N LYS A 14 -3.538 10.394 -7.982 1.00 23.14 N ATOM 223 CA LYS A 14 -4.779 11.090 -8.299 1.00 31.22 C ATOM 224 C LYS A 14 -5.693 11.155 -7.079 1.00 52.14 C ATOM 225 O LYS A 14 -6.211 12.218 -6.735 1.00 2.50 O ATOM 226 CB LYS A 14 -5.500 10.389 -9.453 1.00 10.42 C ATOM 227 CG LYS A 14 -4.740 10.442 -10.767 1.00 5.34 C ATOM 228 CD LYS A 14 -4.403 11.871 -11.159 1.00 3.12 C ATOM 229 CE LYS A 14 -3.736 11.932 -12.524 1.00 63.24 C ATOM 230 NZ LYS A 14 -4.146 13.142 -13.289 1.00 1.22 N ATOM 0 H LYS A 14 -3.495 9.434 -8.323 1.00 23.14 H new ATOM 0 HA LYS A 14 -4.530 12.108 -8.599 1.00 31.22 H new ATOM 0 HB2 LYS A 14 -5.671 9.347 -9.184 1.00 10.42 H new ATOM 0 HB3 LYS A 14 -6.479 10.848 -9.591 1.00 10.42 H new ATOM 0 HG2 LYS A 14 -3.822 9.861 -10.681 1.00 5.34 H new ATOM 0 HG3 LYS A 14 -5.337 9.979 -11.553 1.00 5.34 H new ATOM 0 HD2 LYS A 14 -5.313 12.470 -11.171 1.00 3.12 H new ATOM 0 HD3 LYS A 14 -3.743 12.309 -10.410 1.00 3.12 H new ATOM 0 HE2 LYS A 14 -2.653 11.931 -12.399 1.00 63.24 H new ATOM 0 HE3 LYS A 14 -3.992 11.039 -13.093 1.00 63.24 H new ATOM 0 HZ1 LYS A 14 -3.670 13.146 -14.213 1.00 1.22 H new ATOM 0 HZ2 LYS A 14 -5.176 13.131 -13.431 1.00 1.22 H new ATOM 0 HZ3 LYS A 14 -3.879 13.995 -12.758 1.00 1.22 H new ATOM 244 N LEU A 15 -5.887 10.013 -6.429 1.00 43.11 N ATOM 245 CA LEU A 15 -6.737 9.941 -5.246 1.00 74.22 C ATOM 246 C LEU A 15 -6.262 10.915 -4.173 1.00 51.33 C ATOM 247 O LEU A 15 -7.063 11.453 -3.408 1.00 52.31 O ATOM 248 CB LEU A 15 -6.749 8.516 -4.688 1.00 52.55 C ATOM 249 CG LEU A 15 -7.745 7.552 -5.333 1.00 34.35 C ATOM 250 CD1 LEU A 15 -9.141 7.773 -4.771 1.00 75.34 C ATOM 251 CD2 LEU A 15 -7.745 7.716 -6.845 1.00 64.44 C ATOM 0 H LEU A 15 -5.467 9.124 -6.701 1.00 43.11 H new ATOM 0 HA LEU A 15 -7.749 10.219 -5.540 1.00 74.22 H new ATOM 0 HB2 LEU A 15 -5.748 8.097 -4.793 1.00 52.55 H new ATOM 0 HB3 LEU A 15 -6.962 8.567 -3.620 1.00 52.55 H new ATOM 0 HG LEU A 15 -7.438 6.533 -5.099 1.00 34.35 H new ATOM 0 HD11 LEU A 15 -9.837 7.078 -5.241 1.00 75.34 H new ATOM 0 HD12 LEU A 15 -9.131 7.603 -3.694 1.00 75.34 H new ATOM 0 HD13 LEU A 15 -9.457 8.796 -4.974 1.00 75.34 H new ATOM 0 HD21 LEU A 15 -8.460 7.022 -7.286 1.00 64.44 H new ATOM 0 HD22 LEU A 15 -8.027 8.738 -7.100 1.00 64.44 H new ATOM 0 HD23 LEU A 15 -6.748 7.506 -7.234 1.00 64.44 H new ATOM 263 N THR A 16 -4.953 11.141 -4.124 1.00 23.53 N ATOM 264 CA THR A 16 -4.370 12.051 -3.146 1.00 33.11 C ATOM 265 C THR A 16 -4.651 13.504 -3.512 1.00 30.21 C ATOM 266 O THR A 16 -4.741 14.366 -2.639 1.00 14.32 O ATOM 267 CB THR A 16 -2.848 11.848 -3.027 1.00 0.33 C ATOM 268 OG1 THR A 16 -2.563 10.510 -2.603 1.00 15.40 O ATOM 269 CG2 THR A 16 -2.246 12.837 -2.040 1.00 11.13 C ATOM 0 H THR A 16 -4.276 10.706 -4.751 1.00 23.53 H new ATOM 0 HA THR A 16 -4.835 11.824 -2.186 1.00 33.11 H new ATOM 0 HB THR A 16 -2.403 12.020 -4.007 1.00 0.33 H new ATOM 0 HG1 THR A 16 -2.738 9.889 -3.340 1.00 15.40 H new ATOM 0 HG21 THR A 16 -1.170 12.675 -1.973 1.00 11.13 H new ATOM 0 HG22 THR A 16 -2.439 13.854 -2.381 1.00 11.13 H new ATOM 0 HG23 THR A 16 -2.697 12.692 -1.058 1.00 11.13 H new ATOM 277 N GLN A 17 -4.788 13.767 -4.807 1.00 75.15 N ATOM 278 CA GLN A 17 -5.059 15.117 -5.288 1.00 32.32 C ATOM 279 C GLN A 17 -6.302 15.694 -4.618 1.00 22.11 C ATOM 280 O GLN A 17 -6.446 16.911 -4.499 1.00 34.22 O ATOM 281 CB GLN A 17 -5.239 15.114 -6.807 1.00 31.32 C ATOM 282 CG GLN A 17 -5.005 16.471 -7.450 1.00 14.21 C ATOM 283 CD GLN A 17 -5.740 16.627 -8.767 1.00 1.42 C ATOM 284 OE1 GLN A 17 -6.629 17.469 -8.899 1.00 33.22 O ATOM 285 NE2 GLN A 17 -5.371 15.815 -9.751 1.00 10.54 N ATOM 0 H GLN A 17 -4.716 13.064 -5.542 1.00 75.15 H new ATOM 0 HA GLN A 17 -4.206 15.745 -5.032 1.00 32.32 H new ATOM 0 HB2 GLN A 17 -4.551 14.390 -7.245 1.00 31.32 H new ATOM 0 HB3 GLN A 17 -6.248 14.778 -7.044 1.00 31.32 H new ATOM 0 HG2 GLN A 17 -5.327 17.254 -6.764 1.00 14.21 H new ATOM 0 HG3 GLN A 17 -3.937 16.611 -7.616 1.00 14.21 H new ATOM 0 HE21 GLN A 17 -4.629 15.132 -9.597 1.00 10.54 H new ATOM 0 HE22 GLN A 17 -5.829 15.875 -10.660 1.00 10.54 H new ATOM 294 N TYR A 18 -7.196 14.813 -4.183 1.00 0.44 N ATOM 295 CA TYR A 18 -8.428 15.236 -3.527 1.00 70.40 C ATOM 296 C TYR A 18 -8.272 15.216 -2.009 1.00 50.05 C ATOM 297 O TYR A 18 -8.930 15.974 -1.298 1.00 35.53 O ATOM 298 CB TYR A 18 -9.588 14.330 -3.943 1.00 72.13 C ATOM 299 CG TYR A 18 -9.873 14.355 -5.428 1.00 14.00 C ATOM 300 CD1 TYR A 18 -10.975 15.035 -5.932 1.00 53.21 C ATOM 301 CD2 TYR A 18 -9.042 13.698 -6.326 1.00 41.15 C ATOM 302 CE1 TYR A 18 -11.240 15.060 -7.288 1.00 13.33 C ATOM 303 CE2 TYR A 18 -9.298 13.719 -7.684 1.00 14.13 C ATOM 304 CZ TYR A 18 -10.399 14.401 -8.159 1.00 43.34 C ATOM 305 OH TYR A 18 -10.658 14.423 -9.511 1.00 14.44 O ATOM 0 H TYR A 18 -7.091 13.802 -4.273 1.00 0.44 H new ATOM 0 HA TYR A 18 -8.643 16.258 -3.839 1.00 70.40 H new ATOM 0 HB2 TYR A 18 -9.365 13.307 -3.641 1.00 72.13 H new ATOM 0 HB3 TYR A 18 -10.486 14.633 -3.404 1.00 72.13 H new ATOM 0 HD1 TYR A 18 -11.636 15.553 -5.252 1.00 53.21 H new ATOM 0 HD2 TYR A 18 -8.181 13.161 -5.957 1.00 41.15 H new ATOM 0 HE1 TYR A 18 -12.101 15.593 -7.663 1.00 13.33 H new ATOM 0 HE2 TYR A 18 -8.640 13.205 -8.369 1.00 14.13 H new ATOM 0 HH TYR A 18 -9.969 13.911 -9.984 1.00 14.44 H new ATOM 315 N GLU A 19 -7.395 14.344 -1.523 1.00 22.15 N ATOM 316 CA GLU A 19 -7.152 14.225 -0.090 1.00 22.03 C ATOM 317 C GLU A 19 -6.354 15.419 0.428 1.00 74.31 C ATOM 318 O GLU A 19 -6.591 15.903 1.535 1.00 5.11 O ATOM 319 CB GLU A 19 -6.403 12.926 0.217 1.00 15.12 C ATOM 320 CG GLU A 19 -7.166 11.675 -0.184 1.00 73.20 C ATOM 321 CD GLU A 19 -8.338 11.386 0.734 1.00 1.24 C ATOM 322 OE1 GLU A 19 -8.098 11.064 1.917 1.00 75.20 O ATOM 323 OE2 GLU A 19 -9.493 11.482 0.271 1.00 14.31 O ATOM 0 H GLU A 19 -6.841 13.710 -2.099 1.00 22.15 H new ATOM 0 HA GLU A 19 -8.117 14.208 0.416 1.00 22.03 H new ATOM 0 HB2 GLU A 19 -5.444 12.938 -0.301 1.00 15.12 H new ATOM 0 HB3 GLU A 19 -6.188 12.884 1.285 1.00 15.12 H new ATOM 0 HG2 GLU A 19 -7.529 11.787 -1.206 1.00 73.20 H new ATOM 0 HG3 GLU A 19 -6.487 10.823 -0.179 1.00 73.20 H new ATOM 330 N ILE A 20 -5.410 15.887 -0.381 1.00 23.13 N ATOM 331 CA ILE A 20 -4.578 17.023 -0.005 1.00 41.53 C ATOM 332 C ILE A 20 -5.432 18.219 0.401 1.00 12.41 C ATOM 333 O ILE A 20 -5.043 19.009 1.261 1.00 55.20 O ATOM 334 CB ILE A 20 -3.643 17.442 -1.156 1.00 35.41 C ATOM 335 CG1 ILE A 20 -2.751 16.270 -1.568 1.00 64.44 C ATOM 336 CG2 ILE A 20 -2.799 18.638 -0.744 1.00 53.52 C ATOM 337 CD1 ILE A 20 -2.527 16.177 -3.062 1.00 32.44 C ATOM 0 H ILE A 20 -5.202 15.497 -1.300 1.00 23.13 H new ATOM 0 HA ILE A 20 -3.975 16.704 0.845 1.00 41.53 H new ATOM 0 HB ILE A 20 -4.252 17.730 -2.013 1.00 35.41 H new ATOM 0 HG12 ILE A 20 -1.786 16.365 -1.069 1.00 64.44 H new ATOM 0 HG13 ILE A 20 -3.201 15.341 -1.218 1.00 64.44 H new ATOM 0 HG21 ILE A 20 -2.144 18.922 -1.568 1.00 53.52 H new ATOM 0 HG22 ILE A 20 -3.451 19.475 -0.494 1.00 53.52 H new ATOM 0 HG23 ILE A 20 -2.196 18.376 0.125 1.00 53.52 H new ATOM 0 HD11 ILE A 20 -1.886 15.323 -3.281 1.00 32.44 H new ATOM 0 HD12 ILE A 20 -3.485 16.050 -3.566 1.00 32.44 H new ATOM 0 HD13 ILE A 20 -2.049 17.090 -3.416 1.00 32.44 H new ATOM 349 N ALA A 21 -6.599 18.345 -0.222 1.00 52.13 N ATOM 350 CA ALA A 21 -7.511 19.442 0.077 1.00 1.30 C ATOM 351 C ALA A 21 -7.765 19.551 1.577 1.00 52.23 C ATOM 352 O ALA A 21 -7.738 20.644 2.142 1.00 14.24 O ATOM 353 CB ALA A 21 -8.823 19.257 -0.671 1.00 0.23 C ATOM 0 H ALA A 21 -6.935 17.700 -0.937 1.00 52.13 H new ATOM 0 HA ALA A 21 -7.045 20.370 -0.254 1.00 1.30 H new ATOM 0 HB1 ALA A 21 -9.494 20.084 -0.438 1.00 0.23 H new ATOM 0 HB2 ALA A 21 -8.631 19.237 -1.744 1.00 0.23 H new ATOM 0 HB3 ALA A 21 -9.285 18.318 -0.368 1.00 0.23 H new ATOM 359 N TRP A 22 -8.012 18.413 2.214 1.00 73.40 N ATOM 360 CA TRP A 22 -8.272 18.381 3.649 1.00 73.12 C ATOM 361 C TRP A 22 -7.177 19.112 4.417 1.00 64.21 C ATOM 362 O TRP A 22 -7.457 19.886 5.332 1.00 33.23 O ATOM 363 CB TRP A 22 -8.377 16.935 4.137 1.00 12.21 C ATOM 364 CG TRP A 22 -8.651 16.823 5.606 1.00 30.04 C ATOM 365 CD1 TRP A 22 -7.728 16.788 6.612 1.00 45.31 C ATOM 366 CD2 TRP A 22 -9.934 16.729 6.234 1.00 33.42 C ATOM 367 NE1 TRP A 22 -8.360 16.678 7.827 1.00 5.10 N ATOM 368 CE2 TRP A 22 -9.713 16.641 7.623 1.00 74.54 C ATOM 369 CE3 TRP A 22 -11.248 16.712 5.759 1.00 14.20 C ATOM 370 CZ2 TRP A 22 -10.758 16.536 8.537 1.00 11.31 C ATOM 371 CZ3 TRP A 22 -12.284 16.608 6.668 1.00 51.41 C ATOM 372 CH2 TRP A 22 -12.035 16.522 8.044 1.00 5.40 C ATOM 0 H TRP A 22 -8.038 17.500 1.760 1.00 73.40 H new ATOM 0 HA TRP A 22 -9.219 18.888 3.833 1.00 73.12 H new ATOM 0 HB2 TRP A 22 -9.171 16.430 3.587 1.00 12.21 H new ATOM 0 HB3 TRP A 22 -7.448 16.413 3.907 1.00 12.21 H new ATOM 0 HD1 TRP A 22 -6.658 16.839 6.473 1.00 45.31 H new ATOM 0 HE1 TRP A 22 -7.896 16.631 8.734 1.00 5.10 H new ATOM 0 HE3 TRP A 22 -11.451 16.779 4.700 1.00 14.20 H new ATOM 0 HZ2 TRP A 22 -10.568 16.468 9.598 1.00 11.31 H new ATOM 0 HZ3 TRP A 22 -13.303 16.593 6.311 1.00 51.41 H new ATOM 0 HH2 TRP A 22 -12.866 16.443 8.729 1.00 5.40 H new ATOM 383 N PHE A 23 -5.927 18.862 4.039 1.00 74.32 N ATOM 384 CA PHE A 23 -4.789 19.496 4.693 1.00 11.14 C ATOM 385 C PHE A 23 -4.639 20.945 4.239 1.00 2.13 C ATOM 386 O PHE A 23 -4.154 21.795 4.986 1.00 3.14 O ATOM 387 CB PHE A 23 -3.505 18.720 4.395 1.00 44.34 C ATOM 388 CG PHE A 23 -2.254 19.517 4.633 1.00 41.22 C ATOM 389 CD1 PHE A 23 -1.747 19.669 5.913 1.00 25.22 C ATOM 390 CD2 PHE A 23 -1.586 20.115 3.576 1.00 1.14 C ATOM 391 CE1 PHE A 23 -0.596 20.401 6.136 1.00 44.11 C ATOM 392 CE2 PHE A 23 -0.434 20.848 3.793 1.00 54.21 C ATOM 393 CZ PHE A 23 0.061 20.992 5.074 1.00 13.43 C ATOM 0 H PHE A 23 -5.677 18.225 3.283 1.00 74.32 H new ATOM 0 HA PHE A 23 -4.968 19.488 5.768 1.00 11.14 H new ATOM 0 HB2 PHE A 23 -3.479 17.824 5.015 1.00 44.34 H new ATOM 0 HB3 PHE A 23 -3.523 18.388 3.357 1.00 44.34 H new ATOM 0 HD1 PHE A 23 -2.257 19.210 6.747 1.00 25.22 H new ATOM 0 HD2 PHE A 23 -1.969 20.007 2.572 1.00 1.14 H new ATOM 0 HE1 PHE A 23 -0.211 20.511 7.139 1.00 44.11 H new ATOM 0 HE2 PHE A 23 0.079 21.308 2.961 1.00 54.21 H new ATOM 0 HZ PHE A 23 0.960 21.565 5.245 1.00 13.43 H new ATOM 403 N LYS A 24 -5.058 21.220 3.009 1.00 61.43 N ATOM 404 CA LYS A 24 -4.972 22.565 2.453 1.00 63.22 C ATOM 405 C LYS A 24 -5.806 23.546 3.270 1.00 75.32 C ATOM 406 O LYS A 24 -5.488 24.731 3.348 1.00 44.30 O ATOM 407 CB LYS A 24 -5.442 22.568 0.996 1.00 1.14 C ATOM 408 CG LYS A 24 -5.367 23.934 0.336 1.00 33.03 C ATOM 409 CD LYS A 24 -4.029 24.150 -0.349 1.00 64.44 C ATOM 410 CE LYS A 24 -3.808 25.615 -0.693 1.00 60.20 C ATOM 411 NZ LYS A 24 -4.681 26.059 -1.815 1.00 23.21 N ATOM 0 H LYS A 24 -5.461 20.528 2.377 1.00 61.43 H new ATOM 0 HA LYS A 24 -3.930 22.882 2.492 1.00 63.22 H new ATOM 0 HB2 LYS A 24 -4.835 21.864 0.426 1.00 1.14 H new ATOM 0 HB3 LYS A 24 -6.470 22.209 0.954 1.00 1.14 H new ATOM 0 HG2 LYS A 24 -6.170 24.031 -0.394 1.00 33.03 H new ATOM 0 HG3 LYS A 24 -5.522 24.710 1.085 1.00 33.03 H new ATOM 0 HD2 LYS A 24 -3.226 23.803 0.301 1.00 64.44 H new ATOM 0 HD3 LYS A 24 -3.984 23.551 -1.259 1.00 64.44 H new ATOM 0 HE2 LYS A 24 -4.006 26.228 0.186 1.00 60.20 H new ATOM 0 HE3 LYS A 24 -2.763 25.771 -0.962 1.00 60.20 H new ATOM 0 HZ1 LYS A 24 -4.640 27.095 -1.898 1.00 23.21 H new ATOM 0 HZ2 LYS A 24 -4.352 25.628 -2.702 1.00 23.21 H new ATOM 0 HZ3 LYS A 24 -5.661 25.765 -1.630 1.00 23.21 H new ATOM 425 N ASN A 25 -6.876 23.042 3.878 1.00 43.41 N ATOM 426 CA ASN A 25 -7.756 23.875 4.690 1.00 23.11 C ATOM 427 C ASN A 25 -7.156 24.113 6.073 1.00 70.23 C ATOM 428 O ASN A 25 -7.635 24.954 6.833 1.00 33.14 O ATOM 429 CB ASN A 25 -9.132 23.219 4.825 1.00 45.24 C ATOM 430 CG ASN A 25 -9.894 23.200 3.514 1.00 44.33 C ATOM 431 OD1 ASN A 25 -10.193 24.249 2.942 1.00 63.44 O ATOM 432 ND2 ASN A 25 -10.212 22.005 3.032 1.00 61.53 N ATOM 0 H ASN A 25 -7.154 22.062 3.824 1.00 43.41 H new ATOM 0 HA ASN A 25 -7.867 24.838 4.191 1.00 23.11 H new ATOM 0 HB2 ASN A 25 -9.011 22.198 5.187 1.00 45.24 H new ATOM 0 HB3 ASN A 25 -9.715 23.755 5.574 1.00 45.24 H new ATOM 0 HD21 ASN A 25 -10.725 21.929 2.154 1.00 61.53 H new ATOM 0 HD22 ASN A 25 -9.944 21.162 3.540 1.00 61.53 H new ATOM 439 N LYS A 26 -6.104 23.367 6.392 1.00 61.44 N ATOM 440 CA LYS A 26 -5.436 23.496 7.681 1.00 0.21 C ATOM 441 C LYS A 26 -4.264 24.469 7.592 1.00 73.23 C ATOM 442 O LYS A 26 -3.933 25.149 8.564 1.00 73.43 O ATOM 443 CB LYS A 26 -4.943 22.130 8.163 1.00 63.12 C ATOM 444 CG LYS A 26 -5.966 21.020 7.995 1.00 62.04 C ATOM 445 CD LYS A 26 -7.179 21.240 8.883 1.00 41.43 C ATOM 446 CE LYS A 26 -8.405 20.521 8.341 1.00 44.12 C ATOM 447 NZ LYS A 26 -9.663 21.032 8.952 1.00 62.11 N ATOM 0 H LYS A 26 -5.695 22.666 5.774 1.00 61.44 H new ATOM 0 HA LYS A 26 -6.158 23.888 8.398 1.00 0.21 H new ATOM 0 HB2 LYS A 26 -4.039 21.865 7.615 1.00 63.12 H new ATOM 0 HB3 LYS A 26 -4.668 22.203 9.215 1.00 63.12 H new ATOM 0 HG2 LYS A 26 -6.281 20.969 6.953 1.00 62.04 H new ATOM 0 HG3 LYS A 26 -5.507 20.061 8.236 1.00 62.04 H new ATOM 0 HD2 LYS A 26 -6.963 20.884 9.890 1.00 41.43 H new ATOM 0 HD3 LYS A 26 -7.386 22.307 8.960 1.00 41.43 H new ATOM 0 HE2 LYS A 26 -8.450 20.645 7.259 1.00 44.12 H new ATOM 0 HE3 LYS A 26 -8.315 19.452 8.536 1.00 44.12 H new ATOM 0 HZ1 LYS A 26 -10.475 20.517 8.557 1.00 62.11 H new ATOM 0 HZ2 LYS A 26 -9.631 20.890 9.982 1.00 62.11 H new ATOM 0 HZ3 LYS A 26 -9.762 22.046 8.745 1.00 62.11 H new ATOM 461 N HIS A 27 -3.641 24.531 6.419 1.00 11.43 N ATOM 462 CA HIS A 27 -2.507 25.423 6.203 1.00 53.12 C ATOM 463 C HIS A 27 -2.578 26.067 4.821 1.00 35.05 C ATOM 464 O HIS A 27 -2.396 27.275 4.679 1.00 43.23 O ATOM 465 CB HIS A 27 -1.193 24.657 6.354 1.00 23.00 C ATOM 466 CG HIS A 27 -1.067 23.935 7.660 1.00 73.50 C ATOM 467 ND1 HIS A 27 -1.640 22.703 7.897 1.00 63.55 N ATOM 468 CD2 HIS A 27 -0.429 24.277 8.803 1.00 23.23 C ATOM 469 CE1 HIS A 27 -1.360 22.319 9.129 1.00 30.04 C ATOM 470 NE2 HIS A 27 -0.626 23.256 9.701 1.00 41.50 N ATOM 0 H HIS A 27 -3.902 23.975 5.605 1.00 11.43 H new ATOM 0 HA HIS A 27 -2.548 26.211 6.955 1.00 53.12 H new ATOM 0 HB2 HIS A 27 -1.106 23.937 5.540 1.00 23.00 H new ATOM 0 HB3 HIS A 27 -0.362 25.355 6.252 1.00 23.00 H new ATOM 0 HD2 HIS A 27 0.131 25.184 8.977 1.00 23.23 H new ATOM 0 HE1 HIS A 27 -1.677 21.396 9.590 1.00 30.04 H new ATOM 0 HE2 HIS A 27 -0.264 23.227 10.654 1.00 41.50 H new ATOM 478 N GLY A 28 -2.845 25.251 3.806 1.00 22.21 N ATOM 479 CA GLY A 28 -2.934 25.759 2.450 1.00 73.23 C ATOM 480 C GLY A 28 -1.660 25.533 1.661 1.00 70.34 C ATOM 481 O GLY A 28 -1.349 26.289 0.740 1.00 1.34 O ATOM 0 H GLY A 28 -3.001 24.247 3.899 1.00 22.21 H new ATOM 0 HA2 GLY A 28 -3.765 25.275 1.938 1.00 73.23 H new ATOM 0 HA3 GLY A 28 -3.155 26.826 2.479 1.00 73.23 H new ATOM 485 N TYR A 29 -0.920 24.490 2.021 1.00 0.33 N ATOM 486 CA TYR A 29 0.330 24.169 1.343 1.00 41.10 C ATOM 487 C TYR A 29 0.326 22.726 0.849 1.00 64.24 C ATOM 488 O TYR A 29 -0.690 22.035 0.923 1.00 22.40 O ATOM 489 CB TYR A 29 1.517 24.395 2.281 1.00 14.53 C ATOM 490 CG TYR A 29 1.883 25.852 2.453 1.00 3.23 C ATOM 491 CD1 TYR A 29 1.048 26.722 3.144 1.00 41.14 C ATOM 492 CD2 TYR A 29 3.064 26.359 1.925 1.00 40.02 C ATOM 493 CE1 TYR A 29 1.379 28.054 3.303 1.00 55.13 C ATOM 494 CE2 TYR A 29 3.403 27.689 2.080 1.00 2.13 C ATOM 495 CZ TYR A 29 2.557 28.533 2.770 1.00 62.43 C ATOM 496 OH TYR A 29 2.891 29.858 2.926 1.00 52.55 O ATOM 0 H TYR A 29 -1.164 23.852 2.779 1.00 0.33 H new ATOM 0 HA TYR A 29 0.426 24.829 0.481 1.00 41.10 H new ATOM 0 HB2 TYR A 29 1.284 23.970 3.257 1.00 14.53 H new ATOM 0 HB3 TYR A 29 2.382 23.855 1.896 1.00 14.53 H new ATOM 0 HD1 TYR A 29 0.125 26.351 3.564 1.00 41.14 H new ATOM 0 HD2 TYR A 29 3.729 25.702 1.384 1.00 40.02 H new ATOM 0 HE1 TYR A 29 0.718 28.717 3.842 1.00 55.13 H new ATOM 0 HE2 TYR A 29 4.325 28.066 1.663 1.00 2.13 H new ATOM 0 HH TYR A 29 3.752 30.032 2.492 1.00 52.55 H new ATOM 506 N TYR A 30 1.471 22.277 0.344 1.00 14.42 N ATOM 507 CA TYR A 30 1.601 20.917 -0.165 1.00 14.25 C ATOM 508 C TYR A 30 3.008 20.379 0.073 1.00 22.11 C ATOM 509 O TYR A 30 3.207 19.357 0.730 1.00 2.13 O ATOM 510 CB TYR A 30 1.272 20.875 -1.658 1.00 11.32 C ATOM 511 CG TYR A 30 0.166 21.824 -2.061 1.00 42.44 C ATOM 512 CD1 TYR A 30 -1.143 21.379 -2.197 1.00 11.24 C ATOM 513 CD2 TYR A 30 0.431 23.166 -2.308 1.00 73.34 C ATOM 514 CE1 TYR A 30 -2.157 22.242 -2.566 1.00 4.43 C ATOM 515 CE2 TYR A 30 -0.577 24.036 -2.676 1.00 44.45 C ATOM 516 CZ TYR A 30 -1.868 23.570 -2.804 1.00 54.00 C ATOM 517 OH TYR A 30 -2.874 24.434 -3.172 1.00 34.11 O ATOM 0 H TYR A 30 2.322 22.836 0.277 1.00 14.42 H new ATOM 0 HA TYR A 30 0.894 20.285 0.373 1.00 14.25 H new ATOM 0 HB2 TYR A 30 2.171 21.115 -2.226 1.00 11.32 H new ATOM 0 HB3 TYR A 30 0.985 19.859 -1.930 1.00 11.32 H new ATOM 0 HD1 TYR A 30 -1.372 20.340 -2.011 1.00 11.24 H new ATOM 0 HD2 TYR A 30 1.441 23.535 -2.211 1.00 73.34 H new ATOM 0 HE1 TYR A 30 -3.169 21.879 -2.667 1.00 4.43 H new ATOM 0 HE2 TYR A 30 -0.355 25.076 -2.863 1.00 44.45 H new ATOM 0 HH TYR A 30 -2.503 25.332 -3.301 1.00 34.11 H new ATOM 527 N PRO A 31 4.010 21.083 -0.474 1.00 40.30 N ATOM 528 CA PRO A 31 5.417 20.697 -0.335 1.00 43.20 C ATOM 529 C PRO A 31 5.932 20.885 1.088 1.00 20.40 C ATOM 530 O PRO A 31 5.152 21.092 2.018 1.00 62.23 O ATOM 531 CB PRO A 31 6.142 21.645 -1.295 1.00 35.52 C ATOM 532 CG PRO A 31 5.250 22.834 -1.397 1.00 63.15 C ATOM 533 CD PRO A 31 3.846 22.311 -1.270 1.00 41.30 C ATOM 0 HA PRO A 31 5.573 19.641 -0.557 1.00 43.20 H new ATOM 0 HB2 PRO A 31 7.125 21.919 -0.913 1.00 35.52 H new ATOM 0 HB3 PRO A 31 6.296 21.181 -2.269 1.00 35.52 H new ATOM 0 HG2 PRO A 31 5.470 23.556 -0.610 1.00 63.15 H new ATOM 0 HG3 PRO A 31 5.391 23.347 -2.348 1.00 63.15 H new ATOM 0 HD2 PRO A 31 3.193 23.028 -0.772 1.00 41.30 H new ATOM 0 HD3 PRO A 31 3.405 22.102 -2.245 1.00 41.30 H new ATOM 541 N TRP A 32 7.248 20.811 1.250 1.00 20.14 N ATOM 542 CA TRP A 32 7.866 20.973 2.561 1.00 4.23 C ATOM 543 C TRP A 32 8.029 22.449 2.908 1.00 41.14 C ATOM 544 O TRP A 32 8.593 22.793 3.946 1.00 44.05 O ATOM 545 CB TRP A 32 9.227 20.276 2.596 1.00 62.50 C ATOM 546 CG TRP A 32 10.335 21.106 2.022 1.00 61.31 C ATOM 547 CD1 TRP A 32 11.218 21.885 2.713 1.00 10.24 C ATOM 548 CD2 TRP A 32 10.677 21.240 0.638 1.00 14.20 C ATOM 549 NE1 TRP A 32 12.088 22.496 1.843 1.00 53.24 N ATOM 550 CE2 TRP A 32 11.777 22.116 0.564 1.00 43.22 C ATOM 551 CE3 TRP A 32 10.161 20.704 -0.545 1.00 43.52 C ATOM 552 CZ2 TRP A 32 12.368 22.467 -0.647 1.00 2.50 C ATOM 553 CZ3 TRP A 32 10.749 21.054 -1.746 1.00 53.31 C ATOM 554 CH2 TRP A 32 11.843 21.928 -1.790 1.00 2.32 C ATOM 0 H TRP A 32 7.907 20.640 0.491 1.00 20.14 H new ATOM 0 HA TRP A 32 7.211 20.515 3.302 1.00 4.23 H new ATOM 0 HB2 TRP A 32 9.470 20.022 3.628 1.00 62.50 H new ATOM 0 HB3 TRP A 32 9.161 19.339 2.044 1.00 62.50 H new ATOM 0 HD1 TRP A 32 11.231 22.004 3.786 1.00 10.24 H new ATOM 0 HE1 TRP A 32 12.843 23.130 2.106 1.00 53.24 H new ATOM 0 HE3 TRP A 32 9.318 20.029 -0.521 1.00 43.52 H new ATOM 0 HZ2 TRP A 32 13.211 23.141 -0.683 1.00 2.50 H new ATOM 0 HZ3 TRP A 32 10.358 20.647 -2.667 1.00 53.31 H new ATOM 0 HH2 TRP A 32 12.280 22.181 -2.744 1.00 2.32 H new ATOM 565 N GLU A 33 7.531 23.317 2.032 1.00 61.51 N ATOM 566 CA GLU A 33 7.623 24.756 2.247 1.00 71.22 C ATOM 567 C GLU A 33 6.449 25.257 3.083 1.00 53.14 C ATOM 568 O GLU A 33 5.817 26.259 2.746 1.00 10.23 O ATOM 569 CB GLU A 33 7.660 25.493 0.906 1.00 22.33 C ATOM 570 CG GLU A 33 8.629 24.886 -0.095 1.00 11.11 C ATOM 571 CD GLU A 33 8.529 25.527 -1.465 1.00 51.34 C ATOM 572 OE1 GLU A 33 8.754 24.819 -2.469 1.00 30.30 O ATOM 573 OE2 GLU A 33 8.226 26.737 -1.535 1.00 23.34 O ATOM 0 H GLU A 33 7.060 23.049 1.168 1.00 61.51 H new ATOM 0 HA GLU A 33 8.546 24.958 2.790 1.00 71.22 H new ATOM 0 HB2 GLU A 33 6.659 25.496 0.475 1.00 22.33 H new ATOM 0 HB3 GLU A 33 7.935 26.533 1.080 1.00 22.33 H new ATOM 0 HG2 GLU A 33 9.647 24.994 0.279 1.00 11.11 H new ATOM 0 HG3 GLU A 33 8.433 23.817 -0.183 1.00 11.11 H new ATOM 580 N ILE A 34 6.162 24.553 4.172 1.00 24.33 N ATOM 581 CA ILE A 34 5.065 24.926 5.056 1.00 22.02 C ATOM 582 C ILE A 34 5.564 25.766 6.227 1.00 20.33 C ATOM 583 O ILE A 34 6.558 25.441 6.877 1.00 0.12 O ATOM 584 CB ILE A 34 4.336 23.685 5.603 1.00 33.31 C ATOM 585 CG1 ILE A 34 3.814 22.824 4.451 1.00 55.12 C ATOM 586 CG2 ILE A 34 3.195 24.102 6.519 1.00 32.32 C ATOM 587 CD1 ILE A 34 3.772 21.346 4.771 1.00 11.30 C ATOM 0 H ILE A 34 6.674 23.721 4.464 1.00 24.33 H new ATOM 0 HA ILE A 34 4.367 25.515 4.461 1.00 22.02 H new ATOM 0 HB ILE A 34 5.044 23.092 6.183 1.00 33.31 H new ATOM 0 HG12 ILE A 34 2.811 23.158 4.184 1.00 55.12 H new ATOM 0 HG13 ILE A 34 4.446 22.980 3.576 1.00 55.12 H new ATOM 0 HG21 ILE A 34 2.689 23.214 6.898 1.00 32.32 H new ATOM 0 HG22 ILE A 34 3.592 24.678 7.355 1.00 32.32 H new ATOM 0 HG23 ILE A 34 2.486 24.713 5.961 1.00 32.32 H new ATOM 0 HD11 ILE A 34 3.392 20.798 3.909 1.00 11.30 H new ATOM 0 HD12 ILE A 34 4.777 20.997 5.009 1.00 11.30 H new ATOM 0 HD13 ILE A 34 3.117 21.177 5.626 1.00 11.30 H new ATOM 599 N PRO A 35 4.858 26.871 6.506 1.00 53.43 N ATOM 600 CA PRO A 35 5.209 27.780 7.601 1.00 35.25 C ATOM 601 C PRO A 35 4.961 27.158 8.972 1.00 52.24 C ATOM 602 O PRO A 35 4.672 25.966 9.080 1.00 44.31 O ATOM 603 CB PRO A 35 4.280 28.976 7.381 1.00 14.43 C ATOM 604 CG PRO A 35 3.114 28.420 6.639 1.00 30.43 C ATOM 605 CD PRO A 35 3.662 27.320 5.773 1.00 71.34 C ATOM 0 HA PRO A 35 6.268 28.038 7.593 1.00 35.25 H new ATOM 0 HB2 PRO A 35 3.972 29.417 8.329 1.00 14.43 H new ATOM 0 HB3 PRO A 35 4.775 29.761 6.810 1.00 14.43 H new ATOM 0 HG2 PRO A 35 2.360 28.037 7.327 1.00 30.43 H new ATOM 0 HG3 PRO A 35 2.633 29.189 6.035 1.00 30.43 H new ATOM 0 HD2 PRO A 35 2.942 26.512 5.646 1.00 71.34 H new ATOM 0 HD3 PRO A 35 3.914 27.681 4.776 1.00 71.34 H new ATOM 613 N ARG A 36 5.075 27.973 10.015 1.00 11.03 N ATOM 614 CA ARG A 36 4.864 27.502 11.379 1.00 52.11 C ATOM 615 C ARG A 36 3.423 27.041 11.578 1.00 60.21 C ATOM 616 O ARG A 36 2.556 27.301 10.742 1.00 5.03 O ATOM 617 CB ARG A 36 5.199 28.608 12.381 1.00 45.32 C ATOM 618 CG ARG A 36 6.625 29.122 12.266 1.00 44.00 C ATOM 619 CD ARG A 36 6.679 30.462 11.549 1.00 73.24 C ATOM 620 NE ARG A 36 7.708 31.338 12.101 1.00 65.20 N ATOM 621 CZ ARG A 36 7.579 31.991 13.250 1.00 34.14 C ATOM 622 NH1 ARG A 36 6.469 31.867 13.965 1.00 30.04 N ATOM 623 NH2 ARG A 36 8.560 32.770 13.687 1.00 23.50 N ATOM 0 H ARG A 36 5.312 28.962 9.942 1.00 11.03 H new ATOM 0 HA ARG A 36 5.526 26.653 11.550 1.00 52.11 H new ATOM 0 HB2 ARG A 36 4.509 29.439 12.236 1.00 45.32 H new ATOM 0 HB3 ARG A 36 5.037 28.232 13.391 1.00 45.32 H new ATOM 0 HG2 ARG A 36 7.058 29.223 13.261 1.00 44.00 H new ATOM 0 HG3 ARG A 36 7.232 28.395 11.727 1.00 44.00 H new ATOM 0 HD2 ARG A 36 6.873 30.298 10.489 1.00 73.24 H new ATOM 0 HD3 ARG A 36 5.708 30.952 11.623 1.00 73.24 H new ATOM 0 HE ARG A 36 8.574 31.455 11.575 1.00 65.20 H new ATOM 0 HH11 ARG A 36 5.712 31.269 13.633 1.00 30.04 H new ATOM 0 HH12 ARG A 36 6.372 32.369 14.847 1.00 30.04 H new ATOM 0 HH21 ARG A 36 9.415 32.868 13.140 1.00 23.50 H new ATOM 0 HH22 ARG A 36 8.459 33.271 14.570 1.00 23.50 H new ATOM 637 N CYS A 37 3.175 26.355 12.688 1.00 0.22 N ATOM 638 CA CYS A 37 1.839 25.856 12.997 1.00 45.35 C ATOM 639 C CYS A 37 1.031 26.902 13.758 1.00 71.42 C ATOM 640 O CYS A 37 0.583 27.893 13.183 1.00 15.02 O ATOM 641 CB CYS A 37 1.930 24.568 13.816 1.00 43.12 C ATOM 642 SG CYS A 37 1.777 23.057 12.835 1.00 74.01 S ATOM 0 H CYS A 37 3.881 26.131 13.389 1.00 0.22 H new ATOM 0 HA CYS A 37 1.330 25.644 12.057 1.00 45.35 H new ATOM 0 HB2 CYS A 37 2.884 24.552 14.342 1.00 43.12 H new ATOM 0 HB3 CYS A 37 1.148 24.577 14.575 1.00 43.12 H new ATOM 0 HG CYS A 37 1.869 22.022 13.616 1.00 74.01 H new TER 648 CYS A 37