USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 489 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 16 THR OG1 : rot 143:sc= 0.201! USER MOD Set 1.2: A 29 SER OG : rot 74:sc= -2.29! USER MOD Single : A 1 MET CE :methyl -156:sc= -0.0958 (180deg=-0.536) USER MOD Single : A 1 MET N :NH3+ -114:sc= 0.921 (180deg=-0.655) USER MOD Single : A 2 HIS : no HD1:sc= -4.83! C(o=-4.8!,f=-6!) USER MOD Single : A 4 MET CE :methyl -172:sc= -15.7! (180deg=-16.6!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 15:sc= 0.384 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -2.1! USER MOD Single : A 18 LYS NZ :NH3+ -119:sc= 0.146 (180deg=-0.024) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 41:sc= 0.186 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -156:sc= -0.642 (180deg=-1.14) USER MOD Single : A 31 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-7.5!) USER MOD Single : A 36 SER OG : rot 130:sc= -0.857 USER MOD Single : A 40 LYS NZ :NH3+ -129:sc= 0.976 (180deg=-1.47!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -107:sc= -0.0384 (180deg=-1.38!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.0294 K(o=-0.029,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.563 -4.219 -10.734 1.00 0.00 N ATOM 2 CA MET A 1 14.776 -2.748 -10.740 1.00 0.00 C ATOM 3 C MET A 1 13.547 -2.010 -10.220 1.00 0.00 C ATOM 4 O MET A 1 13.239 -0.905 -10.667 1.00 0.00 O ATOM 5 CB MET A 1 15.084 -2.310 -12.172 1.00 0.00 C ATOM 6 CG MET A 1 14.049 -2.775 -13.183 1.00 0.00 C ATOM 7 SD MET A 1 14.417 -4.409 -13.850 1.00 0.00 S ATOM 8 CE MET A 1 15.854 -4.049 -14.854 1.00 0.00 C ATOM 0 H1 MET A 1 15.206 -4.660 -10.046 1.00 0.00 H new ATOM 0 H2 MET A 1 13.579 -4.426 -10.470 1.00 0.00 H new ATOM 0 H3 MET A 1 14.755 -4.601 -11.682 1.00 0.00 H new ATOM 0 HA MET A 1 15.609 -2.504 -10.081 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.150 -1.222 -12.205 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.061 -2.697 -12.460 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.067 -2.792 -12.710 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.997 -2.056 -14.001 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.948 -4.801 -15.638 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.744 -3.064 -15.307 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.747 -4.063 -14.229 1.00 0.00 H new ATOM 20 N HIS A 2 12.850 -2.628 -9.271 1.00 0.00 N ATOM 21 CA HIS A 2 11.651 -2.035 -8.684 1.00 0.00 C ATOM 22 C HIS A 2 10.702 -1.532 -9.767 1.00 0.00 C ATOM 23 O HIS A 2 11.031 -1.549 -10.953 1.00 0.00 O ATOM 24 CB HIS A 2 12.024 -0.888 -7.740 1.00 0.00 C ATOM 25 CG HIS A 2 13.311 -0.212 -8.093 1.00 0.00 C ATOM 26 ND1 HIS A 2 13.388 0.837 -8.984 1.00 0.00 N ATOM 27 CD2 HIS A 2 14.578 -0.439 -7.672 1.00 0.00 C ATOM 28 CE1 HIS A 2 14.646 1.226 -9.097 1.00 0.00 C ATOM 29 NE2 HIS A 2 15.387 0.467 -8.310 1.00 0.00 N ATOM 0 H HIS A 2 13.095 -3.542 -8.891 1.00 0.00 H new ATOM 0 HA HIS A 2 11.141 -2.811 -8.113 1.00 0.00 H new ATOM 0 HB2 HIS A 2 11.222 -0.149 -7.746 1.00 0.00 H new ATOM 0 HB3 HIS A 2 12.094 -1.274 -6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 2 14.893 -1.193 -6.966 1.00 0.00 H new ATOM 0 HE1 HIS A 2 15.006 2.027 -9.725 1.00 0.00 H new ATOM 0 HE2 HIS A 2 16.398 0.542 -8.195 1.00 0.00 H new ATOM 38 N LEU A 3 9.520 -1.093 -9.352 1.00 0.00 N ATOM 39 CA LEU A 3 8.523 -0.592 -10.291 1.00 0.00 C ATOM 40 C LEU A 3 8.050 -1.712 -11.208 1.00 0.00 C ATOM 41 O LEU A 3 8.852 -2.342 -11.897 1.00 0.00 O ATOM 42 CB LEU A 3 9.103 0.562 -11.118 1.00 0.00 C ATOM 43 CG LEU A 3 8.587 0.668 -12.555 1.00 0.00 C ATOM 44 CD1 LEU A 3 8.817 2.068 -13.090 1.00 0.00 C ATOM 45 CD2 LEU A 3 9.267 -0.359 -13.448 1.00 0.00 C ATOM 0 H LEU A 3 9.229 -1.074 -8.375 1.00 0.00 H new ATOM 0 HA LEU A 3 7.669 -0.221 -9.725 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.888 1.498 -10.603 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.187 0.456 -11.147 1.00 0.00 H new ATOM 0 HG LEU A 3 7.516 0.463 -12.554 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.446 2.132 -14.113 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.287 2.788 -12.466 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.884 2.292 -13.076 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.886 -0.266 -14.465 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.343 -0.186 -13.447 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.060 -1.361 -13.073 1.00 0.00 H new ATOM 57 N MET A 4 6.748 -1.971 -11.205 1.00 0.00 N ATOM 58 CA MET A 4 6.190 -3.024 -12.027 1.00 0.00 C ATOM 59 C MET A 4 5.072 -2.493 -12.922 1.00 0.00 C ATOM 60 O MET A 4 4.410 -1.505 -12.595 1.00 0.00 O ATOM 61 CB MET A 4 5.685 -4.147 -11.121 1.00 0.00 C ATOM 62 CG MET A 4 4.472 -4.892 -11.647 1.00 0.00 C ATOM 63 SD MET A 4 2.928 -3.965 -11.502 1.00 0.00 S ATOM 64 CE MET A 4 3.344 -2.780 -10.227 1.00 0.00 C ATOM 0 H MET A 4 6.065 -1.465 -10.642 1.00 0.00 H new ATOM 0 HA MET A 4 6.966 -3.414 -12.686 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.494 -4.861 -10.966 1.00 0.00 H new ATOM 0 HB3 MET A 4 5.441 -3.726 -10.146 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.637 -5.143 -12.695 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.372 -5.833 -11.106 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.448 -2.234 -9.931 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.752 -3.304 -9.363 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.086 -2.079 -10.610 1.00 0.00 H new ATOM 74 N TYR A 5 4.873 -3.172 -14.049 1.00 0.00 N ATOM 75 CA TYR A 5 3.838 -2.818 -15.014 1.00 0.00 C ATOM 76 C TYR A 5 3.065 -4.062 -15.403 1.00 0.00 C ATOM 77 O TYR A 5 3.571 -4.930 -16.110 1.00 0.00 O ATOM 78 CB TYR A 5 4.452 -2.157 -16.257 1.00 0.00 C ATOM 79 CG TYR A 5 4.869 -3.114 -17.364 1.00 0.00 C ATOM 80 CD1 TYR A 5 3.933 -3.703 -18.219 1.00 0.00 C ATOM 81 CD2 TYR A 5 6.212 -3.407 -17.570 1.00 0.00 C ATOM 82 CE1 TYR A 5 4.330 -4.553 -19.233 1.00 0.00 C ATOM 83 CE2 TYR A 5 6.612 -4.259 -18.581 1.00 0.00 C ATOM 84 CZ TYR A 5 5.669 -4.829 -19.409 1.00 0.00 C ATOM 85 OH TYR A 5 6.067 -5.675 -20.420 1.00 0.00 O ATOM 0 H TYR A 5 5.427 -3.985 -14.318 1.00 0.00 H new ATOM 0 HA TYR A 5 3.158 -2.100 -14.555 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.731 -1.448 -16.665 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.325 -1.582 -15.948 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.883 -3.490 -18.085 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.957 -2.960 -16.928 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.594 -5.000 -19.885 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.660 -4.478 -18.722 1.00 0.00 H new ATOM 0 HH TYR A 5 7.043 -5.763 -20.408 1.00 0.00 H new ATOM 95 N THR A 6 1.846 -4.168 -14.914 1.00 0.00 N ATOM 96 CA THR A 6 1.035 -5.335 -15.226 1.00 0.00 C ATOM 97 C THR A 6 -0.423 -5.123 -14.920 1.00 0.00 C ATOM 98 O THR A 6 -0.778 -4.836 -13.796 1.00 0.00 O ATOM 99 CB THR A 6 1.492 -6.564 -14.454 1.00 0.00 C ATOM 100 OG1 THR A 6 2.086 -6.207 -13.199 1.00 0.00 O ATOM 101 CG2 THR A 6 2.496 -7.364 -15.260 1.00 0.00 C ATOM 0 H THR A 6 1.399 -3.478 -14.311 1.00 0.00 H new ATOM 0 HA THR A 6 1.164 -5.492 -16.297 1.00 0.00 H new ATOM 0 HB THR A 6 0.605 -7.169 -14.267 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.860 -5.278 -12.983 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.808 -8.238 -14.688 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.038 -7.687 -16.195 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.365 -6.743 -15.478 1.00 0.00 H new ATOM 109 N LEU A 7 -1.257 -5.292 -15.930 1.00 0.00 N ATOM 110 CA LEU A 7 -2.687 -5.136 -15.779 1.00 0.00 C ATOM 111 C LEU A 7 -3.394 -6.475 -15.949 1.00 0.00 C ATOM 112 O LEU A 7 -4.579 -6.605 -15.650 1.00 0.00 O ATOM 113 CB LEU A 7 -3.211 -4.119 -16.788 1.00 0.00 C ATOM 114 CG LEU A 7 -2.559 -2.740 -16.688 1.00 0.00 C ATOM 115 CD1 LEU A 7 -2.626 -1.986 -18.002 1.00 0.00 C ATOM 116 CD2 LEU A 7 -3.216 -1.947 -15.592 1.00 0.00 C ATOM 0 H LEU A 7 -0.961 -5.540 -16.874 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.895 -4.769 -14.774 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.056 -4.509 -17.794 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.287 -4.010 -16.651 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.504 -2.882 -16.452 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.152 -1.011 -17.887 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.107 -2.554 -18.774 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.668 -1.850 -18.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.749 -0.965 -15.523 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.277 -1.830 -15.814 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.099 -2.471 -14.643 1.00 0.00 H new ATOM 128 N GLY A 8 -2.645 -7.472 -16.420 1.00 0.00 N ATOM 129 CA GLY A 8 -3.191 -8.797 -16.620 1.00 0.00 C ATOM 130 C GLY A 8 -4.661 -8.787 -16.990 1.00 0.00 C ATOM 131 O GLY A 8 -5.008 -8.739 -18.170 1.00 0.00 O ATOM 0 H GLY A 8 -1.660 -7.379 -16.667 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.628 -9.300 -17.406 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.056 -9.380 -15.709 1.00 0.00 H new ATOM 135 N PRO A 9 -5.551 -8.833 -15.990 1.00 0.00 N ATOM 136 CA PRO A 9 -7.003 -8.830 -16.214 1.00 0.00 C ATOM 137 C PRO A 9 -7.483 -7.551 -16.888 1.00 0.00 C ATOM 138 O PRO A 9 -8.620 -7.472 -17.351 1.00 0.00 O ATOM 139 CB PRO A 9 -7.582 -8.932 -14.798 1.00 0.00 C ATOM 140 CG PRO A 9 -6.491 -8.436 -13.913 1.00 0.00 C ATOM 141 CD PRO A 9 -5.217 -8.889 -14.560 1.00 0.00 C ATOM 0 HA PRO A 9 -7.313 -9.637 -16.878 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.484 -8.328 -14.693 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.856 -9.958 -14.554 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.521 -7.350 -13.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.586 -8.842 -12.906 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.381 -8.235 -14.312 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.938 -9.895 -14.247 1.00 0.00 H new ATOM 149 N ASP A 10 -6.612 -6.550 -16.934 1.00 0.00 N ATOM 150 CA ASP A 10 -6.952 -5.273 -17.548 1.00 0.00 C ATOM 151 C ASP A 10 -6.134 -5.033 -18.812 1.00 0.00 C ATOM 152 O ASP A 10 -6.635 -4.468 -19.784 1.00 0.00 O ATOM 153 CB ASP A 10 -6.738 -4.119 -16.562 1.00 0.00 C ATOM 154 CG ASP A 10 -6.260 -4.587 -15.200 1.00 0.00 C ATOM 155 OD1 ASP A 10 -6.955 -5.421 -14.582 1.00 0.00 O ATOM 156 OD2 ASP A 10 -5.194 -4.119 -14.750 1.00 0.00 O ATOM 0 H ASP A 10 -5.667 -6.598 -16.554 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.007 -5.312 -17.821 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.009 -3.423 -16.978 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.672 -3.570 -16.445 1.00 0.00 H new ATOM 161 N GLY A 11 -4.871 -5.460 -18.800 1.00 0.00 N ATOM 162 CA GLY A 11 -4.023 -5.266 -19.963 1.00 0.00 C ATOM 163 C GLY A 11 -2.575 -5.661 -19.725 1.00 0.00 C ATOM 164 O GLY A 11 -2.208 -6.829 -19.855 1.00 0.00 O ATOM 0 H GLY A 11 -4.425 -5.932 -18.013 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.419 -5.849 -20.794 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.062 -4.218 -20.262 1.00 0.00 H new ATOM 168 N LYS A 12 -1.760 -4.674 -19.370 1.00 0.00 N ATOM 169 CA LYS A 12 -0.348 -4.886 -19.099 1.00 0.00 C ATOM 170 C LYS A 12 0.367 -3.561 -18.857 1.00 0.00 C ATOM 171 O LYS A 12 0.869 -2.945 -19.797 1.00 0.00 O ATOM 172 CB LYS A 12 0.313 -5.631 -20.259 1.00 0.00 C ATOM 173 CG LYS A 12 1.342 -6.657 -19.816 1.00 0.00 C ATOM 174 CD LYS A 12 0.687 -7.973 -19.429 1.00 0.00 C ATOM 175 CE LYS A 12 1.725 -9.048 -19.143 1.00 0.00 C ATOM 176 NZ LYS A 12 1.261 -10.008 -18.104 1.00 0.00 N ATOM 0 H LYS A 12 -2.062 -3.706 -19.263 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.267 -5.491 -18.196 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.458 -6.132 -20.845 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.794 -4.908 -20.917 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.056 -6.828 -20.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.905 -6.266 -18.968 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.062 -7.825 -18.548 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.030 -8.304 -20.233 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.950 -9.589 -20.062 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.652 -8.579 -18.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.997 -10.724 -17.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.071 -9.496 -17.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.390 -10.475 -18.427 1.00 0.00 H new ATOM 190 N ARG A 13 0.436 -3.126 -17.595 1.00 0.00 N ATOM 191 CA ARG A 13 1.124 -1.876 -17.287 1.00 0.00 C ATOM 192 C ARG A 13 0.835 -1.293 -15.903 1.00 0.00 C ATOM 193 O ARG A 13 1.277 -0.177 -15.629 1.00 0.00 O ATOM 194 CB ARG A 13 0.806 -0.818 -18.330 1.00 0.00 C ATOM 195 CG ARG A 13 1.907 -0.632 -19.360 1.00 0.00 C ATOM 196 CD ARG A 13 2.897 0.436 -18.921 1.00 0.00 C ATOM 197 NE ARG A 13 2.660 1.710 -19.593 1.00 0.00 N ATOM 198 CZ ARG A 13 3.292 2.836 -19.281 1.00 0.00 C ATOM 199 NH1 ARG A 13 4.202 2.841 -18.316 1.00 0.00 N ATOM 200 NH2 ARG A 13 3.016 3.957 -19.933 1.00 0.00 N ATOM 0 H ARG A 13 0.034 -3.609 -16.791 1.00 0.00 H new ATOM 0 HA ARG A 13 2.180 -2.145 -17.296 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.117 -1.090 -18.842 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.624 0.132 -17.828 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.430 -1.576 -19.511 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.469 -0.353 -20.318 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.825 0.576 -17.842 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.912 0.098 -19.131 1.00 0.00 H new ATOM 0 HE ARG A 13 1.971 1.737 -20.344 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.417 1.980 -17.813 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.687 3.706 -18.077 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.317 3.956 -20.676 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.503 4.820 -19.692 1.00 0.00 H new ATOM 214 N ILE A 14 0.150 -2.002 -15.003 1.00 0.00 N ATOM 215 CA ILE A 14 -0.066 -1.435 -13.690 1.00 0.00 C ATOM 216 C ILE A 14 1.261 -0.914 -13.180 1.00 0.00 C ATOM 217 O ILE A 14 2.121 -1.699 -12.788 1.00 0.00 O ATOM 218 CB ILE A 14 -0.627 -2.460 -12.695 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.040 -2.872 -13.112 1.00 0.00 C ATOM 220 CG2 ILE A 14 -0.609 -1.887 -11.289 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.662 -3.918 -12.215 1.00 0.00 C ATOM 0 H ILE A 14 -0.246 -2.929 -15.157 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.803 -0.636 -13.776 1.00 0.00 H new ATOM 0 HB ILE A 14 0.000 -3.351 -12.701 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.678 -1.988 -13.120 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.011 -3.253 -14.133 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.009 -2.623 -10.591 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.415 -1.641 -11.009 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.220 -0.985 -11.256 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.662 -4.158 -12.575 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.047 -4.818 -12.225 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.725 -3.533 -11.197 1.00 0.00 H new ATOM 233 N TYR A 15 1.433 0.404 -13.249 1.00 0.00 N ATOM 234 CA TYR A 15 2.676 1.056 -12.844 1.00 0.00 C ATOM 235 C TYR A 15 2.650 1.458 -11.376 1.00 0.00 C ATOM 236 O TYR A 15 1.971 2.413 -10.996 1.00 0.00 O ATOM 237 CB TYR A 15 2.906 2.291 -13.721 1.00 0.00 C ATOM 238 CG TYR A 15 4.293 2.889 -13.620 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.822 3.286 -12.396 1.00 0.00 C ATOM 240 CD2 TYR A 15 5.070 3.072 -14.758 1.00 0.00 C ATOM 241 CE1 TYR A 15 6.085 3.844 -12.311 1.00 0.00 C ATOM 242 CE2 TYR A 15 6.331 3.630 -14.681 1.00 0.00 C ATOM 243 CZ TYR A 15 6.833 4.015 -13.457 1.00 0.00 C ATOM 244 OH TYR A 15 8.088 4.574 -13.378 1.00 0.00 O ATOM 0 H TYR A 15 0.718 1.048 -13.586 1.00 0.00 H new ATOM 0 HA TYR A 15 3.493 0.346 -12.975 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.716 2.022 -14.760 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.176 3.053 -13.450 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.237 3.156 -11.497 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.681 2.772 -15.720 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.483 4.144 -11.353 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.921 3.764 -15.576 1.00 0.00 H new ATOM 0 HH TYR A 15 8.481 4.623 -14.274 1.00 0.00 H new ATOM 254 N THR A 16 3.404 0.734 -10.555 1.00 0.00 N ATOM 255 CA THR A 16 3.474 1.032 -9.127 1.00 0.00 C ATOM 256 C THR A 16 4.248 -0.044 -8.367 1.00 0.00 C ATOM 257 O THR A 16 4.727 -1.012 -8.956 1.00 0.00 O ATOM 258 CB THR A 16 2.069 1.193 -8.500 1.00 0.00 C ATOM 259 OG1 THR A 16 2.021 0.664 -7.170 1.00 0.00 O ATOM 260 CG2 THR A 16 1.002 0.492 -9.330 1.00 0.00 C ATOM 0 H THR A 16 3.973 -0.059 -10.851 1.00 0.00 H new ATOM 0 HA THR A 16 4.004 1.980 -9.038 1.00 0.00 H new ATOM 0 HB THR A 16 1.869 2.264 -8.475 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.451 1.233 -6.612 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.028 0.626 -8.859 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.982 0.919 -10.333 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.231 -0.572 -9.393 1.00 0.00 H new ATOM 268 N LEU A 17 4.369 0.141 -7.054 1.00 0.00 N ATOM 269 CA LEU A 17 5.084 -0.802 -6.196 1.00 0.00 C ATOM 270 C LEU A 17 6.369 -1.299 -6.855 1.00 0.00 C ATOM 271 O LEU A 17 6.785 -0.788 -7.894 1.00 0.00 O ATOM 272 CB LEU A 17 4.183 -1.987 -5.841 1.00 0.00 C ATOM 273 CG LEU A 17 3.948 -2.991 -6.969 1.00 0.00 C ATOM 274 CD1 LEU A 17 4.294 -4.397 -6.514 1.00 0.00 C ATOM 275 CD2 LEU A 17 2.506 -2.924 -7.448 1.00 0.00 C ATOM 0 H LEU A 17 3.978 0.942 -6.558 1.00 0.00 H new ATOM 0 HA LEU A 17 5.359 -0.274 -5.283 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.621 -2.514 -4.993 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.218 -1.602 -5.513 1.00 0.00 H new ATOM 0 HG LEU A 17 4.601 -2.731 -7.802 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.120 -5.097 -7.331 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.343 -4.436 -6.220 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.668 -4.669 -5.664 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.356 -3.645 -8.251 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.836 -3.158 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.291 -1.921 -7.816 1.00 0.00 H new ATOM 287 N LYS A 18 6.995 -2.298 -6.237 1.00 0.00 N ATOM 288 CA LYS A 18 8.235 -2.866 -6.756 1.00 0.00 C ATOM 289 C LYS A 18 8.297 -4.370 -6.500 1.00 0.00 C ATOM 290 O LYS A 18 9.213 -4.859 -5.839 1.00 0.00 O ATOM 291 CB LYS A 18 9.444 -2.178 -6.114 1.00 0.00 C ATOM 292 CG LYS A 18 9.381 -2.128 -4.596 1.00 0.00 C ATOM 293 CD LYS A 18 8.950 -0.756 -4.101 1.00 0.00 C ATOM 294 CE LYS A 18 7.778 -0.853 -3.137 1.00 0.00 C ATOM 295 NZ LYS A 18 8.134 -1.600 -1.901 1.00 0.00 N ATOM 0 H LYS A 18 6.663 -2.731 -5.375 1.00 0.00 H new ATOM 0 HA LYS A 18 8.258 -2.698 -7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.351 -2.702 -6.415 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.520 -1.161 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.682 -2.882 -4.235 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.359 -2.375 -4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.789 -0.266 -3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.673 -0.132 -4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.443 0.150 -2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.942 -1.347 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.531 -2.443 -1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.131 -1.891 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.989 -0.989 -1.072 1.00 0.00 H new ATOM 309 N LYS A 19 7.319 -5.098 -7.030 1.00 0.00 N ATOM 310 CA LYS A 19 7.264 -6.548 -6.861 1.00 0.00 C ATOM 311 C LYS A 19 5.946 -7.109 -7.400 1.00 0.00 C ATOM 312 O LYS A 19 5.902 -7.624 -8.513 1.00 0.00 O ATOM 313 CB LYS A 19 7.471 -6.921 -5.378 1.00 0.00 C ATOM 314 CG LYS A 19 6.563 -8.026 -4.853 1.00 0.00 C ATOM 315 CD LYS A 19 7.275 -8.889 -3.828 1.00 0.00 C ATOM 316 CE LYS A 19 7.841 -10.142 -4.466 1.00 0.00 C ATOM 317 NZ LYS A 19 8.698 -10.911 -3.522 1.00 0.00 N ATOM 0 H LYS A 19 6.553 -4.709 -7.580 1.00 0.00 H new ATOM 0 HA LYS A 19 8.071 -6.998 -7.439 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.508 -7.228 -5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.318 -6.029 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.673 -7.585 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.227 -8.647 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.080 -8.318 -3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.580 -9.164 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.023 -10.775 -4.810 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.425 -9.869 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.064 -11.760 -3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.494 -10.317 -3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.135 -11.194 -2.694 1.00 0.00 H new ATOM 331 N VAL A 20 4.886 -6.991 -6.602 1.00 0.00 N ATOM 332 CA VAL A 20 3.553 -7.474 -6.966 1.00 0.00 C ATOM 333 C VAL A 20 2.593 -7.238 -5.807 1.00 0.00 C ATOM 334 O VAL A 20 1.659 -6.441 -5.901 1.00 0.00 O ATOM 335 CB VAL A 20 3.544 -8.990 -7.302 1.00 0.00 C ATOM 336 CG1 VAL A 20 2.152 -9.581 -7.125 1.00 0.00 C ATOM 337 CG2 VAL A 20 4.035 -9.247 -8.718 1.00 0.00 C ATOM 0 H VAL A 20 4.927 -6.556 -5.680 1.00 0.00 H new ATOM 0 HA VAL A 20 3.245 -6.923 -7.855 1.00 0.00 H new ATOM 0 HB VAL A 20 4.226 -9.478 -6.605 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.174 -10.644 -7.367 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.830 -9.451 -6.092 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.454 -9.072 -7.789 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.016 -10.318 -8.921 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.387 -8.732 -9.427 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.054 -8.876 -8.823 1.00 0.00 H new ATOM 347 N THR A 21 2.834 -7.961 -4.720 1.00 0.00 N ATOM 348 CA THR A 21 2.004 -7.867 -3.532 1.00 0.00 C ATOM 349 C THR A 21 2.426 -6.700 -2.647 1.00 0.00 C ATOM 350 O THR A 21 3.339 -6.828 -1.832 1.00 0.00 O ATOM 351 CB THR A 21 2.069 -9.168 -2.711 1.00 0.00 C ATOM 352 OG1 THR A 21 1.415 -10.246 -3.392 1.00 0.00 O ATOM 353 CG2 THR A 21 1.409 -8.987 -1.353 1.00 0.00 C ATOM 0 H THR A 21 3.605 -8.624 -4.640 1.00 0.00 H new ATOM 0 HA THR A 21 0.982 -7.702 -3.872 1.00 0.00 H new ATOM 0 HB THR A 21 3.124 -9.408 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.473 -11.059 -2.849 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.468 -9.920 -0.793 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.922 -8.199 -0.801 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.363 -8.712 -1.490 1.00 0.00 H new ATOM 361 N GLU A 22 1.756 -5.563 -2.809 1.00 0.00 N ATOM 362 CA GLU A 22 2.067 -4.378 -2.018 1.00 0.00 C ATOM 363 C GLU A 22 1.512 -3.119 -2.675 1.00 0.00 C ATOM 364 O GLU A 22 2.261 -2.202 -3.008 1.00 0.00 O ATOM 365 CB GLU A 22 3.578 -4.245 -1.836 1.00 0.00 C ATOM 366 CG GLU A 22 4.044 -4.471 -0.407 1.00 0.00 C ATOM 367 CD GLU A 22 5.551 -4.397 -0.267 1.00 0.00 C ATOM 368 OE1 GLU A 22 6.228 -4.117 -1.278 1.00 0.00 O ATOM 369 OE2 GLU A 22 6.056 -4.623 0.853 1.00 0.00 O ATOM 0 H GLU A 22 0.997 -5.438 -3.479 1.00 0.00 H new ATOM 0 HA GLU A 22 1.596 -4.493 -1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.078 -4.960 -2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.887 -3.250 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.585 -3.726 0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.699 -5.447 -0.066 1.00 0.00 H new ATOM 376 N SER A 23 0.198 -3.085 -2.859 1.00 0.00 N ATOM 377 CA SER A 23 -0.460 -1.937 -3.475 1.00 0.00 C ATOM 378 C SER A 23 -1.977 -2.017 -3.314 1.00 0.00 C ATOM 379 O SER A 23 -2.641 -2.761 -4.027 1.00 0.00 O ATOM 380 CB SER A 23 -0.100 -1.853 -4.960 1.00 0.00 C ATOM 381 OG SER A 23 -0.357 -3.081 -5.619 1.00 0.00 O ATOM 0 H SER A 23 -0.434 -3.839 -2.591 1.00 0.00 H new ATOM 0 HA SER A 23 -0.108 -1.039 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.675 -1.056 -5.432 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.953 -1.593 -5.068 1.00 0.00 H new ATOM 0 HG SER A 23 -1.200 -3.458 -5.292 1.00 0.00 H new ATOM 387 N GLY A 24 -2.512 -1.236 -2.378 1.00 0.00 N ATOM 388 CA GLY A 24 -3.947 -1.217 -2.129 1.00 0.00 C ATOM 389 C GLY A 24 -4.394 0.084 -1.487 1.00 0.00 C ATOM 390 O GLY A 24 -3.617 0.729 -0.786 1.00 0.00 O ATOM 0 H GLY A 24 -1.972 -0.609 -1.781 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.480 -1.360 -3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.214 -2.052 -1.481 1.00 0.00 H new ATOM 394 N GLU A 25 -5.637 0.486 -1.741 1.00 0.00 N ATOM 395 CA GLU A 25 -6.158 1.737 -1.190 1.00 0.00 C ATOM 396 C GLU A 25 -5.066 2.803 -1.195 1.00 0.00 C ATOM 397 O GLU A 25 -4.622 3.259 -0.141 1.00 0.00 O ATOM 398 CB GLU A 25 -6.675 1.523 0.233 1.00 0.00 C ATOM 399 CG GLU A 25 -7.202 2.792 0.883 1.00 0.00 C ATOM 400 CD GLU A 25 -6.671 2.991 2.289 1.00 0.00 C ATOM 401 OE1 GLU A 25 -5.966 2.091 2.790 1.00 0.00 O ATOM 402 OE2 GLU A 25 -6.962 4.048 2.889 1.00 0.00 O ATOM 0 H GLU A 25 -6.299 -0.031 -2.320 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.987 2.072 -1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.469 0.777 0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.871 1.117 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.928 3.651 0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.291 2.756 0.912 1.00 0.00 H new ATOM 409 N ILE A 26 -4.614 3.168 -2.392 1.00 0.00 N ATOM 410 CA ILE A 26 -3.550 4.141 -2.550 1.00 0.00 C ATOM 411 C ILE A 26 -4.013 5.377 -3.315 1.00 0.00 C ATOM 412 O ILE A 26 -3.414 6.446 -3.201 1.00 0.00 O ATOM 413 CB ILE A 26 -2.395 3.506 -3.336 1.00 0.00 C ATOM 414 CG1 ILE A 26 -2.179 2.056 -2.902 1.00 0.00 C ATOM 415 CG2 ILE A 26 -1.120 4.314 -3.177 1.00 0.00 C ATOM 416 CD1 ILE A 26 -1.614 1.175 -3.995 1.00 0.00 C ATOM 0 H ILE A 26 -4.976 2.797 -3.271 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.236 4.444 -1.551 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.663 3.509 -4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.503 2.038 -2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.129 1.640 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.317 3.842 -3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.281 5.326 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.844 4.355 -2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.487 0.161 -3.616 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.299 1.162 -4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.648 1.566 -4.315 1.00 0.00 H new ATOM 428 N THR A 27 -5.059 5.212 -4.115 1.00 0.00 N ATOM 429 CA THR A 27 -5.584 6.300 -4.934 1.00 0.00 C ATOM 430 C THR A 27 -4.889 6.318 -6.299 1.00 0.00 C ATOM 431 O THR A 27 -5.114 7.213 -7.114 1.00 0.00 O ATOM 432 CB THR A 27 -5.431 7.674 -4.232 1.00 0.00 C ATOM 433 OG1 THR A 27 -6.549 8.526 -4.516 1.00 0.00 O ATOM 434 CG2 THR A 27 -4.161 8.401 -4.664 1.00 0.00 C ATOM 0 H THR A 27 -5.563 4.331 -4.215 1.00 0.00 H new ATOM 0 HA THR A 27 -6.650 6.122 -5.078 1.00 0.00 H new ATOM 0 HB THR A 27 -5.378 7.463 -3.164 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.429 9.386 -4.061 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.096 9.358 -4.147 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.291 7.794 -4.414 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.187 8.571 -5.740 1.00 0.00 H new ATOM 442 N LYS A 28 -4.040 5.315 -6.536 1.00 0.00 N ATOM 443 CA LYS A 28 -3.304 5.190 -7.789 1.00 0.00 C ATOM 444 C LYS A 28 -2.332 4.018 -7.724 1.00 0.00 C ATOM 445 O LYS A 28 -1.148 4.210 -7.441 1.00 0.00 O ATOM 446 CB LYS A 28 -2.520 6.469 -8.073 1.00 0.00 C ATOM 447 CG LYS A 28 -2.573 6.917 -9.524 1.00 0.00 C ATOM 448 CD LYS A 28 -3.623 7.994 -9.739 1.00 0.00 C ATOM 449 CE LYS A 28 -2.992 9.371 -9.864 1.00 0.00 C ATOM 450 NZ LYS A 28 -3.922 10.449 -9.431 1.00 0.00 N ATOM 0 H LYS A 28 -3.846 4.571 -5.865 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.026 5.018 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.908 7.269 -7.442 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.479 6.316 -7.789 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.596 7.296 -9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.793 6.061 -10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.195 7.772 -10.640 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.326 7.989 -8.906 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.085 9.411 -9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.695 9.542 -10.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.652 11.344 -9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.894 10.200 -9.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.871 10.557 -8.398 1.00 0.00 H new ATOM 464 N SER A 29 -2.817 2.804 -7.980 1.00 0.00 N ATOM 465 CA SER A 29 -1.943 1.635 -7.932 1.00 0.00 C ATOM 466 C SER A 29 -2.717 0.317 -7.834 1.00 0.00 C ATOM 467 O SER A 29 -3.735 0.222 -7.155 1.00 0.00 O ATOM 468 CB SER A 29 -1.023 1.747 -6.727 1.00 0.00 C ATOM 469 OG SER A 29 0.232 2.299 -7.086 1.00 0.00 O ATOM 0 H SER A 29 -3.789 2.607 -8.218 1.00 0.00 H new ATOM 0 HA SER A 29 -1.379 1.620 -8.864 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.492 2.370 -5.965 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.876 0.761 -6.286 1.00 0.00 H new ATOM 0 HG SER A 29 0.131 3.259 -7.255 1.00 0.00 H new ATOM 475 N ALA A 30 -2.210 -0.714 -8.501 1.00 0.00 N ATOM 476 CA ALA A 30 -2.845 -2.027 -8.456 1.00 0.00 C ATOM 477 C ALA A 30 -3.244 -2.394 -7.028 1.00 0.00 C ATOM 478 O ALA A 30 -2.933 -1.676 -6.078 1.00 0.00 O ATOM 479 CB ALA A 30 -1.921 -3.095 -9.016 1.00 0.00 C ATOM 0 H ALA A 30 -1.368 -0.668 -9.075 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.743 -1.977 -9.071 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.417 -4.065 -8.972 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.678 -2.859 -10.052 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.005 -3.129 -8.427 1.00 0.00 H new ATOM 485 N HIS A 31 -3.924 -3.528 -6.889 1.00 0.00 N ATOM 486 CA HIS A 31 -4.365 -4.013 -5.582 1.00 0.00 C ATOM 487 C HIS A 31 -3.353 -5.005 -5.006 1.00 0.00 C ATOM 488 O HIS A 31 -2.603 -5.634 -5.752 1.00 0.00 O ATOM 489 CB HIS A 31 -5.723 -4.699 -5.714 1.00 0.00 C ATOM 490 CG HIS A 31 -6.712 -3.926 -6.530 1.00 0.00 C ATOM 491 ND1 HIS A 31 -7.590 -3.014 -5.986 1.00 0.00 N ATOM 492 CD2 HIS A 31 -6.959 -3.935 -7.862 1.00 0.00 C ATOM 493 CE1 HIS A 31 -8.336 -2.496 -6.946 1.00 0.00 C ATOM 494 NE2 HIS A 31 -7.972 -3.037 -8.093 1.00 0.00 N ATOM 0 H HIS A 31 -4.183 -4.132 -7.669 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.447 -3.159 -4.909 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.582 -5.681 -6.166 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.136 -4.862 -4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.454 -4.536 -8.604 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.111 -1.756 -6.814 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.377 -2.823 -9.004 1.00 0.00 H new ATOM 503 N PRO A 32 -3.335 -5.181 -3.673 1.00 0.00 N ATOM 504 CA PRO A 32 -2.435 -6.120 -3.016 1.00 0.00 C ATOM 505 C PRO A 32 -3.037 -7.516 -2.998 1.00 0.00 C ATOM 506 O PRO A 32 -2.333 -8.518 -2.877 1.00 0.00 O ATOM 507 CB PRO A 32 -2.347 -5.559 -1.602 1.00 0.00 C ATOM 508 CG PRO A 32 -3.700 -4.980 -1.357 1.00 0.00 C ATOM 509 CD PRO A 32 -4.212 -4.505 -2.698 1.00 0.00 C ATOM 0 HA PRO A 32 -1.468 -6.215 -3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.109 -6.338 -0.878 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -1.568 -4.801 -1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.369 -5.726 -0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.646 -4.154 -0.648 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.257 -4.777 -2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.149 -3.421 -2.788 1.00 0.00 H new ATOM 517 N ALA A 33 -4.359 -7.556 -3.130 1.00 0.00 N ATOM 518 CA ALA A 33 -5.100 -8.806 -3.145 1.00 0.00 C ATOM 519 C ALA A 33 -6.576 -8.558 -2.858 1.00 0.00 C ATOM 520 O ALA A 33 -7.437 -9.343 -3.253 1.00 0.00 O ATOM 521 CB ALA A 33 -4.523 -9.803 -2.150 1.00 0.00 C ATOM 0 H ALA A 33 -4.942 -6.725 -3.229 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.007 -9.236 -4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.099 -10.727 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.484 -10.013 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -4.571 -9.384 -1.145 1.00 0.00 H new ATOM 527 N ARG A 34 -6.859 -7.454 -2.176 1.00 0.00 N ATOM 528 CA ARG A 34 -8.230 -7.089 -1.845 1.00 0.00 C ATOM 529 C ARG A 34 -8.871 -6.334 -3.007 1.00 0.00 C ATOM 530 O ARG A 34 -8.531 -6.563 -4.167 1.00 0.00 O ATOM 531 CB ARG A 34 -8.256 -6.231 -0.577 1.00 0.00 C ATOM 532 CG ARG A 34 -7.457 -6.825 0.572 1.00 0.00 C ATOM 533 CD ARG A 34 -7.844 -6.200 1.902 1.00 0.00 C ATOM 534 NE ARG A 34 -8.639 -7.109 2.724 1.00 0.00 N ATOM 535 CZ ARG A 34 -8.143 -8.192 3.313 1.00 0.00 C ATOM 536 NH1 ARG A 34 -6.861 -8.500 3.171 1.00 0.00 N ATOM 537 NH2 ARG A 34 -8.929 -8.968 4.047 1.00 0.00 N ATOM 0 H ARG A 34 -6.155 -6.796 -1.841 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.801 -8.000 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -7.863 -5.241 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.290 -6.097 -0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -7.622 -7.902 0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.393 -6.673 0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -6.943 -5.915 2.445 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.410 -5.286 1.722 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.629 -6.901 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -6.253 -7.905 2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.483 -9.332 3.624 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.915 -8.734 4.160 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.547 -9.799 4.499 1.00 0.00 H new ATOM 551 N PHE A 35 -9.798 -5.434 -2.693 1.00 0.00 N ATOM 552 CA PHE A 35 -10.474 -4.652 -3.721 1.00 0.00 C ATOM 553 C PHE A 35 -10.714 -3.222 -3.249 1.00 0.00 C ATOM 554 O PHE A 35 -11.834 -2.853 -2.895 1.00 0.00 O ATOM 555 CB PHE A 35 -11.803 -5.310 -4.099 1.00 0.00 C ATOM 556 CG PHE A 35 -11.758 -6.041 -5.412 1.00 0.00 C ATOM 557 CD1 PHE A 35 -11.472 -5.364 -6.587 1.00 0.00 C ATOM 558 CD2 PHE A 35 -12.000 -7.404 -5.469 1.00 0.00 C ATOM 559 CE1 PHE A 35 -11.430 -6.033 -7.794 1.00 0.00 C ATOM 560 CE2 PHE A 35 -11.959 -8.078 -6.675 1.00 0.00 C ATOM 561 CZ PHE A 35 -11.674 -7.392 -7.839 1.00 0.00 C ATOM 0 H PHE A 35 -10.097 -5.229 -1.739 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.830 -4.619 -4.600 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -12.090 -6.008 -3.313 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -12.578 -4.545 -4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -11.280 -4.302 -6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -12.223 -7.946 -4.562 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -11.206 -5.494 -8.703 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -12.150 -9.141 -6.707 1.00 0.00 H new ATOM 0 HZ PHE A 35 -11.642 -7.917 -8.782 1.00 0.00 H new ATOM 571 N SER A 36 -9.653 -2.420 -3.246 1.00 0.00 N ATOM 572 CA SER A 36 -9.749 -1.028 -2.819 1.00 0.00 C ATOM 573 C SER A 36 -9.492 -0.085 -3.990 1.00 0.00 C ATOM 574 O SER A 36 -9.322 -0.528 -5.125 1.00 0.00 O ATOM 575 CB SER A 36 -8.749 -0.751 -1.695 1.00 0.00 C ATOM 576 OG SER A 36 -9.408 -0.310 -0.520 1.00 0.00 O ATOM 0 H SER A 36 -8.718 -2.710 -3.534 1.00 0.00 H new ATOM 0 HA SER A 36 -10.759 -0.852 -2.449 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.181 -1.656 -1.479 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.033 0.005 -2.019 1.00 0.00 H new ATOM 0 HG SER A 36 -9.098 -0.836 0.246 1.00 0.00 H new ATOM 582 N PRO A 37 -9.464 1.231 -3.727 1.00 0.00 N ATOM 583 CA PRO A 37 -9.226 2.246 -4.762 1.00 0.00 C ATOM 584 C PRO A 37 -7.944 1.989 -5.541 1.00 0.00 C ATOM 585 O PRO A 37 -7.641 0.849 -5.882 1.00 0.00 O ATOM 586 CB PRO A 37 -9.134 3.552 -3.969 1.00 0.00 C ATOM 587 CG PRO A 37 -9.884 3.289 -2.710 1.00 0.00 C ATOM 588 CD PRO A 37 -9.669 1.834 -2.399 1.00 0.00 C ATOM 0 HA PRO A 37 -10.012 2.253 -5.517 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.097 3.817 -3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.571 4.382 -4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.520 3.920 -1.899 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.944 3.510 -2.834 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.805 1.684 -1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -10.529 1.400 -1.889 1.00 0.00 H new ATOM 596 N ASP A 38 -7.204 3.056 -5.839 1.00 0.00 N ATOM 597 CA ASP A 38 -5.969 2.935 -6.599 1.00 0.00 C ATOM 598 C ASP A 38 -6.217 2.112 -7.864 1.00 0.00 C ATOM 599 O ASP A 38 -6.462 2.684 -8.930 1.00 0.00 O ATOM 600 CB ASP A 38 -4.854 2.335 -5.734 1.00 0.00 C ATOM 601 CG ASP A 38 -5.324 1.177 -4.877 1.00 0.00 C ATOM 602 OD1 ASP A 38 -6.063 1.426 -3.905 1.00 0.00 O ATOM 603 OD2 ASP A 38 -4.955 0.023 -5.180 1.00 0.00 O ATOM 0 H ASP A 38 -7.440 4.010 -5.565 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.636 3.927 -6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.044 1.996 -6.380 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.444 3.113 -5.090 1.00 0.00 H new ATOM 608 N ASP A 39 -6.182 0.778 -7.759 1.00 0.00 N ATOM 609 CA ASP A 39 -6.450 -0.082 -8.917 1.00 0.00 C ATOM 610 C ASP A 39 -5.237 -0.257 -9.811 1.00 0.00 C ATOM 611 O ASP A 39 -5.102 -1.274 -10.484 1.00 0.00 O ATOM 612 CB ASP A 39 -7.574 0.538 -9.748 1.00 0.00 C ATOM 613 CG ASP A 39 -8.660 -0.460 -10.095 1.00 0.00 C ATOM 614 OD1 ASP A 39 -8.351 -1.665 -10.194 1.00 0.00 O ATOM 615 OD2 ASP A 39 -9.823 -0.036 -10.268 1.00 0.00 O ATOM 0 H ASP A 39 -5.974 0.276 -6.896 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.727 -1.064 -8.532 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.013 1.370 -9.196 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.157 0.950 -10.667 1.00 0.00 H new ATOM 620 N LYS A 40 -4.420 0.780 -9.838 1.00 0.00 N ATOM 621 CA LYS A 40 -3.231 0.879 -10.673 1.00 0.00 C ATOM 622 C LYS A 40 -3.303 2.207 -11.404 1.00 0.00 C ATOM 623 O LYS A 40 -2.347 2.639 -12.046 1.00 0.00 O ATOM 624 CB LYS A 40 -3.112 -0.260 -11.692 1.00 0.00 C ATOM 625 CG LYS A 40 -4.041 -0.130 -12.888 1.00 0.00 C ATOM 626 CD LYS A 40 -4.971 -1.326 -13.024 1.00 0.00 C ATOM 627 CE LYS A 40 -6.406 -0.962 -12.682 1.00 0.00 C ATOM 628 NZ LYS A 40 -7.224 -2.165 -12.363 1.00 0.00 N ATOM 0 H LYS A 40 -4.569 1.607 -9.260 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.352 0.807 -10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.083 -0.306 -12.049 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.317 -1.205 -11.189 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.633 0.780 -12.789 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.448 -0.027 -13.797 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.925 -1.709 -14.044 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.632 -2.127 -12.367 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.415 -0.281 -11.831 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.855 -0.430 -13.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.098 -2.150 -12.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.681 -3.023 -12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.465 -2.163 -11.351 1.00 0.00 H new ATOM 642 N TYR A 41 -4.480 2.835 -11.314 1.00 0.00 N ATOM 643 CA TYR A 41 -4.742 4.095 -11.969 1.00 0.00 C ATOM 644 C TYR A 41 -5.485 5.040 -11.033 1.00 0.00 C ATOM 645 O TYR A 41 -4.873 5.830 -10.317 1.00 0.00 O ATOM 646 CB TYR A 41 -5.571 3.823 -13.217 1.00 0.00 C ATOM 647 CG TYR A 41 -4.722 3.625 -14.452 1.00 0.00 C ATOM 648 CD1 TYR A 41 -3.743 2.644 -14.472 1.00 0.00 C ATOM 649 CD2 TYR A 41 -4.880 4.415 -15.583 1.00 0.00 C ATOM 650 CE1 TYR A 41 -2.944 2.446 -15.572 1.00 0.00 C ATOM 651 CE2 TYR A 41 -4.084 4.224 -16.699 1.00 0.00 C ATOM 652 CZ TYR A 41 -3.116 3.238 -16.687 1.00 0.00 C ATOM 653 OH TYR A 41 -2.320 3.045 -17.794 1.00 0.00 O ATOM 0 H TYR A 41 -5.271 2.473 -10.781 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.801 4.572 -12.244 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -6.182 2.935 -13.055 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -6.255 4.655 -13.382 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.605 2.020 -13.601 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.634 5.188 -15.592 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.187 1.676 -15.563 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.219 4.842 -17.574 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.571 3.685 -18.493 1.00 0.00 H new ATOM 663 N SER A 42 -6.809 4.946 -11.033 1.00 0.00 N ATOM 664 CA SER A 42 -7.630 5.783 -10.169 1.00 0.00 C ATOM 665 C SER A 42 -7.588 7.244 -10.609 1.00 0.00 C ATOM 666 O SER A 42 -8.134 8.118 -9.937 1.00 0.00 O ATOM 667 CB SER A 42 -7.155 5.663 -8.721 1.00 0.00 C ATOM 668 OG SER A 42 -8.252 5.596 -7.827 1.00 0.00 O ATOM 0 H SER A 42 -7.336 4.300 -11.621 1.00 0.00 H new ATOM 0 HA SER A 42 -8.660 5.436 -10.244 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.537 4.772 -8.611 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.528 6.518 -8.469 1.00 0.00 H new ATOM 0 HG SER A 42 -7.921 5.518 -6.908 1.00 0.00 H new ATOM 674 N ARG A 43 -6.935 7.505 -11.737 1.00 0.00 N ATOM 675 CA ARG A 43 -6.826 8.864 -12.255 1.00 0.00 C ATOM 676 C ARG A 43 -7.556 9.004 -13.586 1.00 0.00 C ATOM 677 O ARG A 43 -7.299 8.257 -14.530 1.00 0.00 O ATOM 678 CB ARG A 43 -5.357 9.255 -12.423 1.00 0.00 C ATOM 679 CG ARG A 43 -4.565 8.290 -13.289 1.00 0.00 C ATOM 680 CD ARG A 43 -4.386 8.829 -14.697 1.00 0.00 C ATOM 681 NE ARG A 43 -3.516 7.978 -15.504 1.00 0.00 N ATOM 682 CZ ARG A 43 -3.391 8.093 -16.822 1.00 0.00 C ATOM 683 NH1 ARG A 43 -4.080 9.019 -17.476 1.00 0.00 N ATOM 684 NH2 ARG A 43 -2.580 7.283 -17.487 1.00 0.00 N ATOM 0 H ARG A 43 -6.475 6.796 -12.308 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.293 9.535 -11.534 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.303 10.251 -12.861 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.891 9.314 -11.440 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.588 8.112 -12.839 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.078 7.329 -13.328 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.360 8.912 -15.179 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.967 9.834 -14.650 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.974 7.255 -15.030 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.706 9.643 -16.967 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.984 9.107 -18.488 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.050 6.569 -16.987 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.486 7.373 -18.499 1.00 0.00 H new ATOM 698 N GLN A 44 -8.469 9.968 -13.653 1.00 0.00 N ATOM 699 CA GLN A 44 -9.240 10.212 -14.864 1.00 0.00 C ATOM 700 C GLN A 44 -8.436 11.027 -15.875 1.00 0.00 C ATOM 701 O GLN A 44 -8.923 11.339 -16.961 1.00 0.00 O ATOM 702 CB GLN A 44 -10.541 10.941 -14.526 1.00 0.00 C ATOM 703 CG GLN A 44 -11.776 10.301 -15.139 1.00 0.00 C ATOM 704 CD GLN A 44 -12.464 9.339 -14.191 1.00 0.00 C ATOM 705 OE1 GLN A 44 -12.349 8.122 -14.332 1.00 0.00 O ATOM 706 NE2 GLN A 44 -13.187 9.882 -13.217 1.00 0.00 N ATOM 0 H GLN A 44 -8.692 10.594 -12.879 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.475 9.246 -15.312 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.659 10.973 -13.443 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.469 11.973 -14.869 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.478 11.082 -15.432 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.493 9.770 -16.048 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.255 10.897 -13.137 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -13.674 9.284 -12.549 1.00 0.00 H new ATOM 715 N ARG A 45 -7.202 11.367 -15.511 1.00 0.00 N ATOM 716 CA ARG A 45 -6.335 12.144 -16.390 1.00 0.00 C ATOM 717 C ARG A 45 -6.649 13.635 -16.292 1.00 0.00 C ATOM 718 O ARG A 45 -6.148 14.437 -17.080 1.00 0.00 O ATOM 719 CB ARG A 45 -6.488 11.672 -17.837 1.00 0.00 C ATOM 720 CG ARG A 45 -5.329 12.075 -18.733 1.00 0.00 C ATOM 721 CD ARG A 45 -5.816 12.537 -20.096 1.00 0.00 C ATOM 722 NE ARG A 45 -5.009 13.634 -20.624 1.00 0.00 N ATOM 723 CZ ARG A 45 -3.756 13.490 -21.043 1.00 0.00 C ATOM 724 NH1 ARG A 45 -3.171 12.300 -20.998 1.00 0.00 N ATOM 725 NH2 ARG A 45 -3.087 14.536 -21.510 1.00 0.00 N ATOM 0 H ARG A 45 -6.782 11.117 -14.616 1.00 0.00 H new ATOM 0 HA ARG A 45 -5.305 11.989 -16.070 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.585 10.586 -17.848 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -7.412 12.079 -18.247 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.761 12.875 -18.258 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.650 11.231 -18.854 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.789 11.700 -20.793 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.856 12.856 -20.020 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.430 14.562 -20.674 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.683 11.493 -20.641 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.209 12.192 -21.320 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.534 15.452 -21.548 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.125 14.424 -21.831 1.00 0.00 H new ATOM 739 N VAL A 46 -7.477 13.999 -15.318 1.00 0.00 N ATOM 740 CA VAL A 46 -7.853 15.393 -15.115 1.00 0.00 C ATOM 741 C VAL A 46 -7.366 15.898 -13.761 1.00 0.00 C ATOM 742 O VAL A 46 -7.818 16.933 -13.271 1.00 0.00 O ATOM 743 CB VAL A 46 -9.378 15.583 -15.202 1.00 0.00 C ATOM 744 CG1 VAL A 46 -9.875 15.289 -16.610 1.00 0.00 C ATOM 745 CG2 VAL A 46 -10.084 14.699 -14.184 1.00 0.00 C ATOM 0 H VAL A 46 -7.900 13.348 -14.657 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.378 15.969 -15.910 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.610 16.623 -14.971 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -10.955 15.429 -16.651 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -9.394 15.967 -17.315 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.632 14.260 -16.874 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -11.161 14.846 -14.259 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -9.846 13.654 -14.382 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -9.751 14.963 -13.180 1.00 0.00 H new ATOM 755 N THR A 47 -6.441 15.155 -13.161 1.00 0.00 N ATOM 756 CA THR A 47 -5.889 15.520 -11.862 1.00 0.00 C ATOM 757 C THR A 47 -4.404 15.854 -11.971 1.00 0.00 C ATOM 758 O THR A 47 -3.922 16.795 -11.342 1.00 0.00 O ATOM 759 CB THR A 47 -6.072 14.387 -10.837 1.00 0.00 C ATOM 760 OG1 THR A 47 -5.769 14.830 -9.508 1.00 0.00 O ATOM 761 CG2 THR A 47 -5.172 13.206 -11.169 1.00 0.00 C ATOM 0 H THR A 47 -6.058 14.296 -13.555 1.00 0.00 H new ATOM 0 HA THR A 47 -6.434 16.400 -11.522 1.00 0.00 H new ATOM 0 HB THR A 47 -7.117 14.082 -10.886 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.896 14.089 -8.879 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.319 12.418 -10.431 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.421 12.826 -12.160 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.130 13.527 -11.155 1.00 0.00 H new ATOM 769 N LEU A 48 -3.686 15.072 -12.770 1.00 0.00 N ATOM 770 CA LEU A 48 -2.255 15.285 -12.960 1.00 0.00 C ATOM 771 C LEU A 48 -1.654 14.202 -13.851 1.00 0.00 C ATOM 772 O LEU A 48 -0.699 14.451 -14.586 1.00 0.00 O ATOM 773 CB LEU A 48 -1.539 15.302 -11.608 1.00 0.00 C ATOM 774 CG LEU A 48 -0.442 16.361 -11.470 1.00 0.00 C ATOM 775 CD1 LEU A 48 -0.679 17.217 -10.235 1.00 0.00 C ATOM 776 CD2 LEU A 48 0.928 15.702 -11.410 1.00 0.00 C ATOM 0 H LEU A 48 -4.070 14.287 -13.296 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.119 16.249 -13.451 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.279 15.463 -10.824 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.099 14.320 -11.434 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.474 17.008 -12.346 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.110 17.964 -10.153 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.644 17.717 -10.318 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.673 16.584 -9.347 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.697 16.469 -11.312 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.972 15.032 -10.551 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.098 15.133 -12.324 1.00 0.00 H new ATOM 788 N LYS A 49 -2.218 13.001 -13.779 1.00 0.00 N ATOM 789 CA LYS A 49 -1.735 11.881 -14.580 1.00 0.00 C ATOM 790 C LYS A 49 -0.257 11.613 -14.305 1.00 0.00 C ATOM 791 O LYS A 49 0.576 12.512 -14.407 1.00 0.00 O ATOM 792 CB LYS A 49 -1.946 12.163 -16.070 1.00 0.00 C ATOM 793 CG LYS A 49 -1.456 11.047 -16.977 1.00 0.00 C ATOM 794 CD LYS A 49 -1.578 11.425 -18.445 1.00 0.00 C ATOM 795 CE LYS A 49 -0.866 12.735 -18.745 1.00 0.00 C ATOM 796 NZ LYS A 49 -0.119 12.679 -20.031 1.00 0.00 N ATOM 0 H LYS A 49 -3.009 12.778 -13.175 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.305 10.995 -14.301 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -3.008 12.328 -16.253 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.430 13.086 -16.333 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.416 10.819 -16.745 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.032 10.142 -16.785 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.157 10.631 -19.062 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.631 11.512 -18.713 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.595 13.544 -18.784 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.176 12.967 -17.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.902 12.628 -19.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.413 11.837 -20.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.323 13.533 -20.589 1.00 0.00 H new ATOM 810 N LYS A 50 0.060 10.369 -13.958 1.00 0.00 N ATOM 811 CA LYS A 50 1.437 9.983 -13.669 1.00 0.00 C ATOM 812 C LYS A 50 1.806 10.307 -12.225 1.00 0.00 C ATOM 813 O LYS A 50 2.218 11.424 -11.913 1.00 0.00 O ATOM 814 CB LYS A 50 2.397 10.694 -14.624 1.00 0.00 C ATOM 815 CG LYS A 50 3.753 10.016 -14.741 1.00 0.00 C ATOM 816 CD LYS A 50 3.618 8.577 -15.210 1.00 0.00 C ATOM 817 CE LYS A 50 4.158 7.601 -14.177 1.00 0.00 C ATOM 818 NZ LYS A 50 5.645 7.629 -14.110 1.00 0.00 N ATOM 0 H LYS A 50 -0.618 9.612 -13.870 1.00 0.00 H new ATOM 0 HA LYS A 50 1.522 8.906 -13.811 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.940 10.747 -15.612 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.541 11.720 -14.284 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.379 10.570 -15.440 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.257 10.039 -13.775 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.570 8.355 -15.409 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.155 8.448 -16.150 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.746 7.844 -13.198 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.825 6.592 -14.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.973 6.950 -13.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.039 7.372 -15.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.963 8.585 -13.852 1.00 0.00 H new ATOM 832 N ARG A 51 1.652 9.321 -11.347 1.00 0.00 N ATOM 833 CA ARG A 51 1.967 9.496 -9.933 1.00 0.00 C ATOM 834 C ARG A 51 1.237 8.458 -9.089 1.00 0.00 C ATOM 835 O ARG A 51 0.238 8.764 -8.437 1.00 0.00 O ATOM 836 CB ARG A 51 1.585 10.905 -9.473 1.00 0.00 C ATOM 837 CG ARG A 51 2.781 11.812 -9.233 1.00 0.00 C ATOM 838 CD ARG A 51 2.724 12.455 -7.856 1.00 0.00 C ATOM 839 NE ARG A 51 1.480 13.189 -7.647 1.00 0.00 N ATOM 840 CZ ARG A 51 1.318 14.108 -6.701 1.00 0.00 C ATOM 841 NH1 ARG A 51 2.316 14.401 -5.880 1.00 0.00 N ATOM 842 NH2 ARG A 51 0.156 14.735 -6.574 1.00 0.00 N ATOM 0 H ARG A 51 1.310 8.391 -11.590 1.00 0.00 H new ATOM 0 HA ARG A 51 3.041 9.360 -9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.939 11.361 -10.224 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.004 10.833 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.701 11.236 -9.329 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.810 12.588 -9.998 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.823 11.684 -7.092 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.569 13.133 -7.737 1.00 0.00 H new ATOM 0 HE ARG A 51 0.691 12.985 -8.261 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.211 13.921 -5.973 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.189 15.107 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.615 14.512 -7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.034 15.440 -5.847 1.00 0.00 H new ATOM 856 N PHE A 52 1.735 7.225 -9.110 1.00 0.00 N ATOM 857 CA PHE A 52 1.122 6.142 -8.350 1.00 0.00 C ATOM 858 C PHE A 52 2.155 5.411 -7.497 1.00 0.00 C ATOM 859 O PHE A 52 3.053 4.750 -8.020 1.00 0.00 O ATOM 860 CB PHE A 52 0.431 5.154 -9.295 1.00 0.00 C ATOM 861 CG PHE A 52 0.760 5.368 -10.747 1.00 0.00 C ATOM 862 CD1 PHE A 52 2.004 5.020 -11.250 1.00 0.00 C ATOM 863 CD2 PHE A 52 -0.179 5.912 -11.609 1.00 0.00 C ATOM 864 CE1 PHE A 52 2.304 5.213 -12.585 1.00 0.00 C ATOM 865 CE2 PHE A 52 0.117 6.108 -12.945 1.00 0.00 C ATOM 866 CZ PHE A 52 1.360 5.757 -13.434 1.00 0.00 C ATOM 0 H PHE A 52 2.560 6.952 -9.644 1.00 0.00 H new ATOM 0 HA PHE A 52 0.379 6.580 -7.684 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.714 4.139 -9.014 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.648 5.233 -9.162 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.746 4.594 -10.592 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.153 6.186 -11.233 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.277 4.938 -12.965 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.623 6.535 -13.606 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.593 5.908 -14.478 1.00 0.00 H new ATOM 876 N GLY A 53 2.017 5.531 -6.179 1.00 0.00 N ATOM 877 CA GLY A 53 2.941 4.874 -5.269 1.00 0.00 C ATOM 878 C GLY A 53 2.224 4.087 -4.189 1.00 0.00 C ATOM 879 O GLY A 53 1.439 4.646 -3.423 1.00 0.00 O ATOM 0 H GLY A 53 1.281 6.072 -5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.589 4.204 -5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.583 5.622 -4.804 1.00 0.00 H new ATOM 883 N LEU A 54 2.489 2.786 -4.133 1.00 0.00 N ATOM 884 CA LEU A 54 1.860 1.913 -3.147 1.00 0.00 C ATOM 885 C LEU A 54 2.010 2.464 -1.731 1.00 0.00 C ATOM 886 O LEU A 54 3.062 2.985 -1.363 1.00 0.00 O ATOM 887 CB LEU A 54 2.460 0.507 -3.224 1.00 0.00 C ATOM 888 CG LEU A 54 3.598 0.228 -2.238 1.00 0.00 C ATOM 889 CD1 LEU A 54 3.044 -0.261 -0.909 1.00 0.00 C ATOM 890 CD2 LEU A 54 4.570 -0.787 -2.817 1.00 0.00 C ATOM 0 H LEU A 54 3.137 2.311 -4.761 1.00 0.00 H new ATOM 0 HA LEU A 54 0.796 1.866 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.666 -0.219 -3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.829 0.342 -4.236 1.00 0.00 H new ATOM 0 HG LEU A 54 4.138 1.159 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.867 -0.454 -0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.388 0.500 -0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.479 -1.180 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.372 -0.972 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.044 -1.719 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.993 -0.398 -3.743 1.00 0.00 H new ATOM 902 N VAL A 55 0.947 2.335 -0.942 1.00 0.00 N ATOM 903 CA VAL A 55 0.951 2.812 0.439 1.00 0.00 C ATOM 904 C VAL A 55 -0.398 2.585 1.120 1.00 0.00 C ATOM 905 O VAL A 55 -0.911 3.475 1.798 1.00 0.00 O ATOM 906 CB VAL A 55 1.292 4.315 0.519 1.00 0.00 C ATOM 907 CG1 VAL A 55 2.692 4.517 1.077 1.00 0.00 C ATOM 908 CG2 VAL A 55 1.150 4.978 -0.840 1.00 0.00 C ATOM 0 H VAL A 55 0.070 1.904 -1.235 1.00 0.00 H new ATOM 0 HA VAL A 55 1.718 2.236 0.956 1.00 0.00 H new ATOM 0 HB VAL A 55 0.582 4.788 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.914 5.583 1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.750 4.088 2.077 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.417 4.025 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.396 6.037 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.828 4.503 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.124 4.871 -1.192 1.00 0.00 H new ATOM 918 N PRO A 56 -1.001 1.393 0.959 1.00 0.00 N ATOM 919 CA PRO A 56 -2.292 1.084 1.572 1.00 0.00 C ATOM 920 C PRO A 56 -2.328 1.464 3.047 1.00 0.00 C ATOM 921 O PRO A 56 -3.289 2.075 3.518 1.00 0.00 O ATOM 922 CB PRO A 56 -2.436 -0.438 1.405 1.00 0.00 C ATOM 923 CG PRO A 56 -1.136 -0.919 0.848 1.00 0.00 C ATOM 924 CD PRO A 56 -0.492 0.260 0.177 1.00 0.00 C ATOM 0 HA PRO A 56 -3.103 1.644 1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.651 -0.916 2.361 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.261 -0.680 0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.497 -1.311 1.639 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.296 -1.730 0.137 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.596 0.201 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.775 0.333 -0.873 1.00 0.00 H new ATOM 932 N GLY A 57 -1.276 1.100 3.773 1.00 0.00 N ATOM 933 CA GLY A 57 -1.208 1.414 5.188 1.00 0.00 C ATOM 934 C GLY A 57 -1.478 0.208 6.065 1.00 0.00 C ATOM 935 O GLY A 57 -2.452 -0.516 5.854 1.00 0.00 O ATOM 0 H GLY A 57 -0.470 0.593 3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.221 1.815 5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.932 2.196 5.418 1.00 0.00 H new ATOM 939 N GLN A 58 -0.615 -0.009 7.051 1.00 0.00 N ATOM 940 CA GLN A 58 -0.766 -1.136 7.964 1.00 0.00 C ATOM 941 C GLN A 58 -0.954 -2.438 7.193 1.00 0.00 C ATOM 942 O GLN A 58 -2.069 -2.998 7.241 1.00 0.00 O ATOM 943 CB GLN A 58 -1.957 -0.907 8.898 1.00 0.00 C ATOM 944 CG GLN A 58 -1.997 -1.861 10.079 1.00 0.00 C ATOM 945 CD GLN A 58 -2.648 -1.247 11.303 1.00 0.00 C ATOM 946 OE1 GLN A 58 -3.308 -0.211 11.215 1.00 0.00 O ATOM 947 NE2 GLN A 58 -2.465 -1.883 12.454 1.00 0.00 N ATOM 948 OXT GLN A 58 0.016 -2.886 6.547 1.00 0.00 O ATOM 0 H GLN A 58 0.196 0.580 7.239 1.00 0.00 H new ATOM 0 HA GLN A 58 0.144 -1.214 8.559 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.924 0.117 9.270 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -2.880 -1.010 8.328 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -2.542 -2.762 9.796 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.981 -2.168 10.328 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -1.911 -2.739 12.481 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.879 -1.516 13.311 1.00 0.00 H new