USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 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 31 HIS :FLIP no HD1:sc= -5.65! C(o=-16!,f=-8.8!) USER MOD Set 1.2: A 36 SER OG : rot -53:sc= -3.17! USER MOD Set 2.1: A 4 MET CE :methyl -150:sc= -4.62! (180deg=-5.96!) USER MOD Set 2.2: A 16 THR OG1 : rot -110:sc= -4.23! USER MOD Set 2.3: A 18 LYS NZ :NH3+ 175:sc= -0.0217 (180deg=0) USER MOD Set 2.4: A 28 LYS NZ :NH3+ -145:sc= -5.09! (180deg=-7.27!) USER MOD Set 3.1: A 6 THR OG1 : rot 180:sc= -1.97! USER MOD Set 3.2: A 29 SER OG : rot -1:sc= 0.568 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.123 (180deg=-0.666) USER MOD Single : A 2 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.014) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 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 -121:sc= -5.5! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -1.79! USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 100:sc= -2.02! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.627 -5.913 -9.201 1.00 0.00 N ATOM 2 CA MET A 1 15.174 -4.498 -9.260 1.00 0.00 C ATOM 3 C MET A 1 13.830 -4.320 -8.560 1.00 0.00 C ATOM 4 O MET A 1 13.291 -5.264 -7.983 1.00 0.00 O ATOM 5 CB MET A 1 15.065 -4.081 -10.728 1.00 0.00 C ATOM 6 CG MET A 1 16.216 -4.576 -11.589 1.00 0.00 C ATOM 7 SD MET A 1 17.816 -3.952 -11.040 1.00 0.00 S ATOM 8 CE MET A 1 18.628 -3.670 -12.612 1.00 0.00 C ATOM 0 H1 MET A 1 16.643 -5.961 -9.416 1.00 0.00 H new ATOM 0 H2 MET A 1 15.456 -6.293 -8.248 1.00 0.00 H new ATOM 0 H3 MET A 1 15.099 -6.476 -9.898 1.00 0.00 H new ATOM 0 HA MET A 1 15.899 -3.868 -8.744 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.128 -4.460 -11.136 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.021 -2.993 -10.786 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.232 -5.666 -11.575 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.048 -4.273 -12.622 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.632 -3.282 -12.439 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.692 -4.609 -13.162 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.055 -2.948 -13.193 1.00 0.00 H new ATOM 20 N HIS A 2 13.295 -3.105 -8.616 1.00 0.00 N ATOM 21 CA HIS A 2 12.014 -2.806 -7.986 1.00 0.00 C ATOM 22 C HIS A 2 11.071 -2.115 -8.966 1.00 0.00 C ATOM 23 O HIS A 2 11.470 -1.735 -10.065 1.00 0.00 O ATOM 24 CB HIS A 2 12.221 -1.924 -6.753 1.00 0.00 C ATOM 25 CG HIS A 2 12.660 -2.686 -5.541 1.00 0.00 C ATOM 26 ND1 HIS A 2 13.833 -2.419 -4.869 1.00 0.00 N ATOM 27 CD2 HIS A 2 12.076 -3.715 -4.882 1.00 0.00 C ATOM 28 CE1 HIS A 2 13.952 -3.249 -3.847 1.00 0.00 C ATOM 29 NE2 HIS A 2 12.899 -4.045 -3.833 1.00 0.00 N ATOM 0 H HIS A 2 13.728 -2.312 -9.090 1.00 0.00 H new ATOM 0 HA HIS A 2 11.562 -3.749 -7.679 1.00 0.00 H new ATOM 0 HB2 HIS A 2 12.965 -1.161 -6.982 1.00 0.00 H new ATOM 0 HB3 HIS A 2 11.290 -1.404 -6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 2 11.138 -4.188 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 2 14.771 -3.272 -3.143 1.00 0.00 H new ATOM 0 HE2 HIS A 2 12.725 -4.785 -3.153 1.00 0.00 H new ATOM 38 N LEU A 3 9.815 -1.961 -8.557 1.00 0.00 N ATOM 39 CA LEU A 3 8.809 -1.319 -9.396 1.00 0.00 C ATOM 40 C LEU A 3 8.523 -2.159 -10.636 1.00 0.00 C ATOM 41 O LEU A 3 9.445 -2.613 -11.315 1.00 0.00 O ATOM 42 CB LEU A 3 9.271 0.079 -9.812 1.00 0.00 C ATOM 43 CG LEU A 3 8.479 0.705 -10.962 1.00 0.00 C ATOM 44 CD1 LEU A 3 8.907 0.109 -12.295 1.00 0.00 C ATOM 45 CD2 LEU A 3 6.986 0.511 -10.746 1.00 0.00 C ATOM 0 H LEU A 3 9.470 -2.272 -7.649 1.00 0.00 H new ATOM 0 HA LEU A 3 7.892 -1.231 -8.814 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.209 0.739 -8.946 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.321 0.028 -10.099 1.00 0.00 H new ATOM 0 HG LEU A 3 8.690 1.774 -10.982 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.332 0.567 -13.100 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.969 0.298 -12.454 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.727 -0.966 -12.287 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.437 0.962 -11.573 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.761 -0.554 -10.699 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.689 0.986 -9.811 1.00 0.00 H new ATOM 57 N MET A 4 7.243 -2.361 -10.926 1.00 0.00 N ATOM 58 CA MET A 4 6.844 -3.146 -12.086 1.00 0.00 C ATOM 59 C MET A 4 5.377 -2.918 -12.432 1.00 0.00 C ATOM 60 O MET A 4 4.504 -2.980 -11.566 1.00 0.00 O ATOM 61 CB MET A 4 7.097 -4.634 -11.833 1.00 0.00 C ATOM 62 CG MET A 4 5.998 -5.315 -11.037 1.00 0.00 C ATOM 63 SD MET A 4 6.057 -4.905 -9.283 1.00 0.00 S ATOM 64 CE MET A 4 4.328 -4.572 -8.958 1.00 0.00 C ATOM 0 H MET A 4 6.467 -1.993 -10.376 1.00 0.00 H new ATOM 0 HA MET A 4 7.447 -2.819 -12.933 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.208 -5.142 -12.791 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.042 -4.747 -11.301 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.028 -5.025 -11.442 1.00 0.00 H new ATOM 0 HG3 MET A 4 6.083 -6.395 -11.157 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.243 -3.835 -8.159 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.856 -4.184 -9.861 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.831 -5.494 -8.656 1.00 0.00 H new ATOM 74 N TYR A 5 5.116 -2.663 -13.709 1.00 0.00 N ATOM 75 CA TYR A 5 3.759 -2.435 -14.188 1.00 0.00 C ATOM 76 C TYR A 5 3.011 -3.765 -14.298 1.00 0.00 C ATOM 77 O TYR A 5 3.416 -4.647 -15.054 1.00 0.00 O ATOM 78 CB TYR A 5 3.799 -1.762 -15.559 1.00 0.00 C ATOM 79 CG TYR A 5 4.717 -2.456 -16.540 1.00 0.00 C ATOM 80 CD1 TYR A 5 4.301 -3.591 -17.224 1.00 0.00 C ATOM 81 CD2 TYR A 5 5.998 -1.977 -16.782 1.00 0.00 C ATOM 82 CE1 TYR A 5 5.137 -4.230 -18.121 1.00 0.00 C ATOM 83 CE2 TYR A 5 6.840 -2.609 -17.678 1.00 0.00 C ATOM 84 CZ TYR A 5 6.404 -3.735 -18.344 1.00 0.00 C ATOM 85 OH TYR A 5 7.239 -4.367 -19.237 1.00 0.00 O ATOM 0 H TYR A 5 5.831 -2.609 -14.434 1.00 0.00 H new ATOM 0 HA TYR A 5 3.241 -1.788 -13.480 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.791 -1.735 -15.972 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.122 -0.728 -15.439 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.308 -3.981 -17.052 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.342 -1.096 -16.261 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.799 -5.112 -18.644 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.833 -2.223 -17.855 1.00 0.00 H new ATOM 0 HH TYR A 5 8.094 -3.891 -19.278 1.00 0.00 H new ATOM 95 N THR A 6 1.927 -3.912 -13.544 1.00 0.00 N ATOM 96 CA THR A 6 1.150 -5.145 -13.571 1.00 0.00 C ATOM 97 C THR A 6 -0.061 -5.039 -14.457 1.00 0.00 C ATOM 98 O THR A 6 -1.144 -4.735 -13.991 1.00 0.00 O ATOM 99 CB THR A 6 0.697 -5.576 -12.168 1.00 0.00 C ATOM 100 OG1 THR A 6 0.512 -4.449 -11.302 1.00 0.00 O ATOM 101 CG2 THR A 6 1.714 -6.512 -11.531 1.00 0.00 C ATOM 0 H THR A 6 1.568 -3.197 -12.911 1.00 0.00 H new ATOM 0 HA THR A 6 1.823 -5.900 -13.978 1.00 0.00 H new ATOM 0 HB THR A 6 -0.255 -6.092 -12.293 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.223 -4.759 -10.419 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.370 -6.802 -10.538 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.828 -7.402 -12.150 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.674 -6.003 -11.447 1.00 0.00 H new ATOM 109 N LEU A 7 0.120 -5.337 -15.738 1.00 0.00 N ATOM 110 CA LEU A 7 -0.989 -5.311 -16.679 1.00 0.00 C ATOM 111 C LEU A 7 -2.225 -5.878 -16.003 1.00 0.00 C ATOM 112 O LEU A 7 -3.356 -5.478 -16.280 1.00 0.00 O ATOM 113 CB LEU A 7 -0.674 -6.167 -17.899 1.00 0.00 C ATOM 114 CG LEU A 7 0.723 -6.024 -18.494 1.00 0.00 C ATOM 115 CD1 LEU A 7 1.326 -7.401 -18.677 1.00 0.00 C ATOM 116 CD2 LEU A 7 0.664 -5.292 -19.824 1.00 0.00 C ATOM 0 H LEU A 7 1.018 -5.598 -16.145 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.157 -4.281 -16.994 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.823 -7.212 -17.629 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.401 -5.932 -18.677 1.00 0.00 H new ATOM 0 HG LEU A 7 1.346 -5.441 -17.816 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.325 -7.307 -19.102 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.388 -7.902 -17.711 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.699 -7.986 -19.350 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.670 -5.199 -20.233 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.039 -5.852 -20.520 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.240 -4.299 -19.674 1.00 0.00 H new ATOM 128 N GLY A 8 -1.972 -6.822 -15.105 1.00 0.00 N ATOM 129 CA GLY A 8 -3.018 -7.467 -14.368 1.00 0.00 C ATOM 130 C GLY A 8 -4.021 -8.157 -15.260 1.00 0.00 C ATOM 131 O GLY A 8 -3.787 -8.330 -16.456 1.00 0.00 O ATOM 0 H GLY A 8 -1.034 -7.152 -14.877 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.580 -8.198 -13.688 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.533 -6.728 -13.754 1.00 0.00 H new ATOM 135 N PRO A 9 -5.161 -8.550 -14.693 1.00 0.00 N ATOM 136 CA PRO A 9 -6.235 -9.217 -15.427 1.00 0.00 C ATOM 137 C PRO A 9 -6.620 -8.454 -16.690 1.00 0.00 C ATOM 138 O PRO A 9 -7.261 -8.999 -17.589 1.00 0.00 O ATOM 139 CB PRO A 9 -7.405 -9.222 -14.428 1.00 0.00 C ATOM 140 CG PRO A 9 -6.996 -8.276 -13.344 1.00 0.00 C ATOM 141 CD PRO A 9 -5.505 -8.358 -13.285 1.00 0.00 C ATOM 0 HA PRO A 9 -5.945 -10.212 -15.764 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.331 -8.900 -14.904 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.581 -10.222 -14.032 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.325 -7.260 -13.565 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.443 -8.556 -12.390 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.061 -7.450 -12.876 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.165 -9.187 -12.664 1.00 0.00 H new ATOM 149 N ASP A 10 -6.231 -7.183 -16.744 1.00 0.00 N ATOM 150 CA ASP A 10 -6.542 -6.335 -17.885 1.00 0.00 C ATOM 151 C ASP A 10 -5.578 -6.566 -19.050 1.00 0.00 C ATOM 152 O ASP A 10 -6.003 -6.924 -20.148 1.00 0.00 O ATOM 153 CB ASP A 10 -6.508 -4.863 -17.470 1.00 0.00 C ATOM 154 CG ASP A 10 -7.748 -4.110 -17.912 1.00 0.00 C ATOM 155 OD1 ASP A 10 -8.103 -4.199 -19.107 1.00 0.00 O ATOM 156 OD2 ASP A 10 -8.364 -3.431 -17.064 1.00 0.00 O ATOM 0 H ASP A 10 -5.699 -6.719 -16.008 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.543 -6.599 -18.225 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.412 -4.796 -16.386 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.625 -4.388 -17.898 1.00 0.00 H new ATOM 161 N GLY A 11 -4.285 -6.330 -18.821 1.00 0.00 N ATOM 162 CA GLY A 11 -3.312 -6.486 -19.877 1.00 0.00 C ATOM 163 C GLY A 11 -2.814 -5.135 -20.330 1.00 0.00 C ATOM 164 O GLY A 11 -2.699 -4.873 -21.527 1.00 0.00 O ATOM 0 H GLY A 11 -3.902 -6.035 -17.923 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.476 -7.091 -19.525 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.758 -7.018 -20.717 1.00 0.00 H new ATOM 168 N LYS A 12 -2.548 -4.259 -19.361 1.00 0.00 N ATOM 169 CA LYS A 12 -2.094 -2.910 -19.665 1.00 0.00 C ATOM 170 C LYS A 12 -0.679 -2.651 -19.158 1.00 0.00 C ATOM 171 O LYS A 12 0.290 -2.769 -19.906 1.00 0.00 O ATOM 172 CB LYS A 12 -3.052 -1.881 -19.065 1.00 0.00 C ATOM 173 CG LYS A 12 -4.174 -1.472 -20.004 1.00 0.00 C ATOM 174 CD LYS A 12 -5.056 -0.402 -19.382 1.00 0.00 C ATOM 175 CE LYS A 12 -6.408 -0.322 -20.073 1.00 0.00 C ATOM 176 NZ LYS A 12 -6.885 1.083 -20.199 1.00 0.00 N ATOM 0 H LYS A 12 -2.640 -4.462 -18.366 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.081 -2.812 -20.751 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.485 -2.290 -18.152 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.487 -0.994 -18.780 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.752 -1.100 -20.937 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.778 -2.344 -20.253 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.200 -0.618 -18.323 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.556 0.565 -19.445 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.337 -0.771 -21.064 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.138 -0.904 -19.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.809 1.094 -20.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.978 1.504 -19.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.201 1.633 -20.757 1.00 0.00 H new ATOM 190 N ARG A 13 -0.572 -2.274 -17.888 1.00 0.00 N ATOM 191 CA ARG A 13 0.723 -1.979 -17.286 1.00 0.00 C ATOM 192 C ARG A 13 0.550 -1.244 -15.961 1.00 0.00 C ATOM 193 O ARG A 13 0.918 -0.076 -15.842 1.00 0.00 O ATOM 194 CB ARG A 13 1.567 -1.120 -18.231 1.00 0.00 C ATOM 195 CG ARG A 13 2.559 -1.911 -19.067 1.00 0.00 C ATOM 196 CD ARG A 13 3.943 -1.279 -19.028 1.00 0.00 C ATOM 197 NE ARG A 13 4.221 -0.498 -20.231 1.00 0.00 N ATOM 198 CZ ARG A 13 3.902 0.785 -20.366 1.00 0.00 C ATOM 199 NH1 ARG A 13 3.293 1.428 -19.380 1.00 0.00 N ATOM 200 NH2 ARG A 13 4.190 1.426 -21.492 1.00 0.00 N ATOM 0 H ARG A 13 -1.366 -2.166 -17.256 1.00 0.00 H new ATOM 0 HA ARG A 13 1.230 -2.926 -17.104 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.902 -0.571 -18.898 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.111 -0.380 -17.644 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.614 -2.935 -18.698 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.209 -1.962 -20.098 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.024 -0.636 -18.151 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.696 -2.060 -18.921 1.00 0.00 H new ATOM 0 HE ARG A 13 4.686 -0.963 -21.011 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.068 0.938 -18.514 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.050 2.413 -19.487 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.656 0.934 -22.254 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.945 2.411 -21.595 1.00 0.00 H new ATOM 214 N ILE A 14 -0.010 -1.923 -14.966 1.00 0.00 N ATOM 215 CA ILE A 14 -0.219 -1.309 -13.665 1.00 0.00 C ATOM 216 C ILE A 14 1.104 -0.928 -13.011 1.00 0.00 C ATOM 217 O ILE A 14 1.630 -1.671 -12.190 1.00 0.00 O ATOM 218 CB ILE A 14 -0.987 -2.245 -12.719 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.381 -2.518 -13.269 1.00 0.00 C ATOM 220 CG2 ILE A 14 -1.068 -1.647 -11.324 1.00 0.00 C ATOM 221 CD1 ILE A 14 -3.383 -2.938 -12.213 1.00 0.00 C ATOM 0 H ILE A 14 -0.324 -2.891 -15.036 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.809 -0.409 -13.838 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.449 -3.190 -12.651 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.747 -1.620 -13.767 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.316 -3.299 -14.026 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.616 -2.325 -10.669 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.062 -1.498 -10.933 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.585 -0.689 -11.368 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.352 -3.115 -12.680 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.041 -3.853 -11.730 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.478 -2.149 -11.467 1.00 0.00 H new ATOM 233 N TYR A 15 1.640 0.228 -13.374 1.00 0.00 N ATOM 234 CA TYR A 15 2.904 0.686 -12.809 1.00 0.00 C ATOM 235 C TYR A 15 2.841 0.745 -11.287 1.00 0.00 C ATOM 236 O TYR A 15 2.201 1.626 -10.717 1.00 0.00 O ATOM 237 CB TYR A 15 3.267 2.060 -13.366 1.00 0.00 C ATOM 238 CG TYR A 15 4.664 2.135 -13.943 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.904 1.820 -15.274 1.00 0.00 C ATOM 240 CD2 TYR A 15 5.741 2.523 -13.156 1.00 0.00 C ATOM 241 CE1 TYR A 15 6.178 1.888 -15.805 1.00 0.00 C ATOM 242 CE2 TYR A 15 7.018 2.593 -13.679 1.00 0.00 C ATOM 243 CZ TYR A 15 7.231 2.275 -15.005 1.00 0.00 C ATOM 244 OH TYR A 15 8.501 2.345 -15.529 1.00 0.00 O ATOM 0 H TYR A 15 1.223 0.864 -14.054 1.00 0.00 H new ATOM 0 HA TYR A 15 3.674 -0.032 -13.092 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.549 2.329 -14.141 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.172 2.801 -12.572 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.081 1.517 -15.905 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.577 2.774 -12.118 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.348 1.639 -16.842 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.845 2.895 -13.054 1.00 0.00 H new ATOM 0 HH TYR A 15 9.127 2.635 -14.833 1.00 0.00 H new ATOM 254 N THR A 16 3.522 -0.197 -10.638 1.00 0.00 N ATOM 255 CA THR A 16 3.568 -0.260 -9.175 1.00 0.00 C ATOM 256 C THR A 16 4.666 -1.207 -8.703 1.00 0.00 C ATOM 257 O THR A 16 5.035 -2.146 -9.407 1.00 0.00 O ATOM 258 CB THR A 16 2.224 -0.697 -8.549 1.00 0.00 C ATOM 259 OG1 THR A 16 2.399 -1.818 -7.674 1.00 0.00 O ATOM 260 CG2 THR A 16 1.206 -1.079 -9.610 1.00 0.00 C ATOM 0 H THR A 16 4.053 -0.932 -11.104 1.00 0.00 H new ATOM 0 HA THR A 16 3.781 0.755 -8.840 1.00 0.00 H new ATOM 0 HB THR A 16 1.857 0.161 -7.986 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.994 -2.614 -8.077 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.275 -1.380 -9.129 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.019 -0.224 -10.259 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.592 -1.908 -10.203 1.00 0.00 H new ATOM 268 N LEU A 17 5.187 -0.950 -7.506 1.00 0.00 N ATOM 269 CA LEU A 17 6.248 -1.774 -6.938 1.00 0.00 C ATOM 270 C LEU A 17 5.739 -2.584 -5.749 1.00 0.00 C ATOM 271 O LEU A 17 4.604 -2.411 -5.306 1.00 0.00 O ATOM 272 CB LEU A 17 7.423 -0.895 -6.502 1.00 0.00 C ATOM 273 CG LEU A 17 7.293 -0.284 -5.106 1.00 0.00 C ATOM 274 CD1 LEU A 17 8.396 0.735 -4.865 1.00 0.00 C ATOM 275 CD2 LEU A 17 5.923 0.357 -4.931 1.00 0.00 C ATOM 0 H LEU A 17 4.891 -0.177 -6.911 1.00 0.00 H new ATOM 0 HA LEU A 17 6.583 -2.469 -7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.335 -1.491 -6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.541 -0.088 -7.225 1.00 0.00 H new ATOM 0 HG LEU A 17 7.396 -1.081 -4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.288 1.159 -3.867 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.367 0.247 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.325 1.530 -5.607 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.847 0.787 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.791 1.143 -5.675 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.148 -0.399 -5.060 1.00 0.00 H new ATOM 287 N LYS A 18 6.590 -3.470 -5.238 1.00 0.00 N ATOM 288 CA LYS A 18 6.232 -4.308 -4.100 1.00 0.00 C ATOM 289 C LYS A 18 7.385 -4.400 -3.104 1.00 0.00 C ATOM 290 O LYS A 18 7.473 -5.350 -2.327 1.00 0.00 O ATOM 291 CB LYS A 18 5.844 -5.710 -4.577 1.00 0.00 C ATOM 292 CG LYS A 18 4.604 -6.264 -3.893 1.00 0.00 C ATOM 293 CD LYS A 18 3.881 -7.265 -4.779 1.00 0.00 C ATOM 294 CE LYS A 18 3.247 -6.587 -5.983 1.00 0.00 C ATOM 295 NZ LYS A 18 3.055 -7.535 -7.116 1.00 0.00 N ATOM 0 H LYS A 18 7.533 -3.625 -5.595 1.00 0.00 H new ATOM 0 HA LYS A 18 5.379 -3.850 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.674 -5.684 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.679 -6.388 -4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.887 -6.744 -2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.930 -5.446 -3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.583 -8.027 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.111 -7.775 -4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.284 -6.164 -5.696 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.876 -5.758 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.544 -7.057 -7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.982 -7.855 -7.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.504 -8.356 -6.792 1.00 0.00 H new ATOM 309 N LYS A 19 8.267 -3.405 -3.135 1.00 0.00 N ATOM 310 CA LYS A 19 9.416 -3.371 -2.236 1.00 0.00 C ATOM 311 C LYS A 19 8.981 -3.573 -0.788 1.00 0.00 C ATOM 312 O LYS A 19 7.831 -3.922 -0.520 1.00 0.00 O ATOM 313 CB LYS A 19 10.156 -2.040 -2.374 1.00 0.00 C ATOM 314 CG LYS A 19 9.283 -0.829 -2.087 1.00 0.00 C ATOM 315 CD LYS A 19 10.121 0.411 -1.821 1.00 0.00 C ATOM 316 CE LYS A 19 10.413 0.578 -0.339 1.00 0.00 C ATOM 317 NZ LYS A 19 10.772 1.982 0.001 1.00 0.00 N ATOM 0 H LYS A 19 8.208 -2.611 -3.773 1.00 0.00 H new ATOM 0 HA LYS A 19 10.086 -4.185 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.007 -2.034 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.556 -1.959 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.621 -0.647 -2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.649 -1.033 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.059 0.343 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.597 1.292 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.540 0.276 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.229 -0.085 -0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.964 2.054 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.620 2.262 -0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.983 2.612 -0.248 1.00 0.00 H new ATOM 331 N VAL A 20 9.906 -3.350 0.141 1.00 0.00 N ATOM 332 CA VAL A 20 9.612 -3.506 1.561 1.00 0.00 C ATOM 333 C VAL A 20 8.190 -3.060 1.873 1.00 0.00 C ATOM 334 O VAL A 20 7.506 -3.662 2.702 1.00 0.00 O ATOM 335 CB VAL A 20 10.592 -2.700 2.433 1.00 0.00 C ATOM 336 CG1 VAL A 20 10.191 -2.777 3.897 1.00 0.00 C ATOM 337 CG2 VAL A 20 12.016 -3.196 2.233 1.00 0.00 C ATOM 0 H VAL A 20 10.863 -3.062 -0.064 1.00 0.00 H new ATOM 0 HA VAL A 20 9.722 -4.565 1.793 1.00 0.00 H new ATOM 0 HB VAL A 20 10.550 -1.655 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.895 -2.201 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.188 -2.368 4.022 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.201 -3.817 4.223 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.695 -2.615 2.857 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.077 -4.248 2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.298 -3.081 1.186 1.00 0.00 H new ATOM 347 N THR A 21 7.747 -2.005 1.197 1.00 0.00 N ATOM 348 CA THR A 21 6.402 -1.480 1.395 1.00 0.00 C ATOM 349 C THR A 21 5.452 -2.012 0.328 1.00 0.00 C ATOM 350 O THR A 21 5.128 -1.316 -0.633 1.00 0.00 O ATOM 351 CB THR A 21 6.386 0.060 1.359 1.00 0.00 C ATOM 352 OG1 THR A 21 7.020 0.615 2.518 1.00 0.00 O ATOM 353 CG2 THR A 21 4.961 0.585 1.290 1.00 0.00 C ATOM 0 H THR A 21 8.301 -1.497 0.507 1.00 0.00 H new ATOM 0 HA THR A 21 6.071 -1.813 2.379 1.00 0.00 H new ATOM 0 HB THR A 21 6.935 0.363 0.467 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.996 1.593 2.467 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.975 1.675 1.266 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.478 0.208 0.389 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.407 0.249 2.166 1.00 0.00 H new ATOM 361 N GLU A 22 5.014 -3.255 0.504 1.00 0.00 N ATOM 362 CA GLU A 22 4.105 -3.887 -0.447 1.00 0.00 C ATOM 363 C GLU A 22 2.685 -3.366 -0.279 1.00 0.00 C ATOM 364 O GLU A 22 1.744 -4.138 -0.092 1.00 0.00 O ATOM 365 CB GLU A 22 4.130 -5.401 -0.273 1.00 0.00 C ATOM 366 CG GLU A 22 3.765 -5.860 1.129 1.00 0.00 C ATOM 367 CD GLU A 22 4.931 -6.505 1.854 1.00 0.00 C ATOM 368 OE1 GLU A 22 6.016 -5.888 1.900 1.00 0.00 O ATOM 369 OE2 GLU A 22 4.757 -7.627 2.375 1.00 0.00 O ATOM 0 H GLU A 22 5.273 -3.844 1.295 1.00 0.00 H new ATOM 0 HA GLU A 22 4.442 -3.637 -1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.438 -5.851 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.126 -5.770 -0.519 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.411 -5.006 1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.940 -6.570 1.072 1.00 0.00 H new ATOM 376 N SER A 23 2.542 -2.053 -0.352 1.00 0.00 N ATOM 377 CA SER A 23 1.240 -1.413 -0.215 1.00 0.00 C ATOM 378 C SER A 23 0.608 -1.740 1.126 1.00 0.00 C ATOM 379 O SER A 23 1.193 -2.442 1.951 1.00 0.00 O ATOM 380 CB SER A 23 0.310 -1.846 -1.345 1.00 0.00 C ATOM 381 OG SER A 23 0.515 -1.056 -2.503 1.00 0.00 O ATOM 0 H SER A 23 3.314 -1.405 -0.506 1.00 0.00 H new ATOM 0 HA SER A 23 1.392 -0.335 -0.271 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.484 -2.896 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.727 -1.760 -1.020 1.00 0.00 H new ATOM 0 HG SER A 23 -0.321 -0.605 -2.743 1.00 0.00 H new ATOM 387 N GLY A 24 -0.592 -1.220 1.335 1.00 0.00 N ATOM 388 CA GLY A 24 -1.293 -1.462 2.586 1.00 0.00 C ATOM 389 C GLY A 24 -2.762 -1.771 2.385 1.00 0.00 C ATOM 390 O GLY A 24 -3.110 -2.804 1.810 1.00 0.00 O ATOM 0 H GLY A 24 -1.094 -0.637 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.819 -2.294 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.195 -0.586 3.227 1.00 0.00 H new ATOM 394 N GLU A 25 -3.624 -0.874 2.859 1.00 0.00 N ATOM 395 CA GLU A 25 -5.066 -1.049 2.729 1.00 0.00 C ATOM 396 C GLU A 25 -5.404 -1.767 1.428 1.00 0.00 C ATOM 397 O GLU A 25 -6.143 -2.752 1.428 1.00 0.00 O ATOM 398 CB GLU A 25 -5.775 0.304 2.786 1.00 0.00 C ATOM 399 CG GLU A 25 -5.450 1.108 4.035 1.00 0.00 C ATOM 400 CD GLU A 25 -5.306 2.590 3.754 1.00 0.00 C ATOM 401 OE1 GLU A 25 -5.430 2.986 2.575 1.00 0.00 O ATOM 402 OE2 GLU A 25 -5.070 3.356 4.711 1.00 0.00 O ATOM 0 H GLU A 25 -3.346 -0.017 3.338 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.413 -1.661 3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.500 0.887 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.852 0.143 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.237 0.957 4.774 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.525 0.734 4.473 1.00 0.00 H new ATOM 409 N ILE A 26 -4.848 -1.283 0.320 1.00 0.00 N ATOM 410 CA ILE A 26 -5.090 -1.907 -0.973 1.00 0.00 C ATOM 411 C ILE A 26 -4.383 -3.249 -1.046 1.00 0.00 C ATOM 412 O ILE A 26 -3.235 -3.379 -0.621 1.00 0.00 O ATOM 413 CB ILE A 26 -4.637 -1.014 -2.158 1.00 0.00 C ATOM 414 CG1 ILE A 26 -5.496 -1.321 -3.393 1.00 0.00 C ATOM 415 CG2 ILE A 26 -3.149 -1.199 -2.467 1.00 0.00 C ATOM 416 CD1 ILE A 26 -4.759 -1.216 -4.714 1.00 0.00 C ATOM 0 H ILE A 26 -4.234 -0.469 0.293 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.167 -2.047 -1.062 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.777 0.029 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.901 -2.328 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.344 -0.636 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.868 -0.558 -3.302 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.559 -0.932 -1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.958 -2.240 -2.729 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.442 -1.449 -5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.377 -0.203 -4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.928 -1.921 -4.724 1.00 0.00 H new ATOM 428 N THR A 27 -5.063 -4.245 -1.598 1.00 0.00 N ATOM 429 CA THR A 27 -4.472 -5.565 -1.733 1.00 0.00 C ATOM 430 C THR A 27 -3.100 -5.433 -2.365 1.00 0.00 C ATOM 431 O THR A 27 -2.235 -6.287 -2.185 1.00 0.00 O ATOM 432 CB THR A 27 -5.345 -6.498 -2.594 1.00 0.00 C ATOM 433 OG1 THR A 27 -6.659 -6.643 -2.040 1.00 0.00 O ATOM 434 CG2 THR A 27 -4.714 -7.877 -2.709 1.00 0.00 C ATOM 0 H THR A 27 -6.015 -4.164 -1.956 1.00 0.00 H new ATOM 0 HA THR A 27 -4.395 -6.005 -0.739 1.00 0.00 H new ATOM 0 HB THR A 27 -5.419 -6.041 -3.581 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.190 -7.239 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.349 -8.518 -3.321 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.731 -7.790 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.609 -8.313 -1.716 1.00 0.00 H new ATOM 442 N LYS A 28 -2.938 -4.333 -3.105 1.00 0.00 N ATOM 443 CA LYS A 28 -1.699 -3.998 -3.805 1.00 0.00 C ATOM 444 C LYS A 28 -1.869 -4.227 -5.290 1.00 0.00 C ATOM 445 O LYS A 28 -1.784 -5.358 -5.770 1.00 0.00 O ATOM 446 CB LYS A 28 -0.502 -4.809 -3.293 1.00 0.00 C ATOM 447 CG LYS A 28 0.802 -4.507 -4.020 1.00 0.00 C ATOM 448 CD LYS A 28 1.119 -3.021 -4.028 1.00 0.00 C ATOM 449 CE LYS A 28 1.903 -2.625 -5.267 1.00 0.00 C ATOM 450 NZ LYS A 28 2.660 -3.773 -5.837 1.00 0.00 N ATOM 0 H LYS A 28 -3.676 -3.641 -3.235 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.491 -2.946 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.369 -4.610 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.725 -5.871 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.618 -5.049 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.737 -4.869 -5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.192 -2.450 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.692 -2.765 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.219 -2.232 -6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.596 -1.822 -5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.561 -3.434 -6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.850 -4.470 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.099 -4.219 -6.591 1.00 0.00 H new ATOM 464 N SER A 29 -2.116 -3.152 -6.017 1.00 0.00 N ATOM 465 CA SER A 29 -2.304 -3.255 -7.446 1.00 0.00 C ATOM 466 C SER A 29 -3.330 -4.331 -7.755 1.00 0.00 C ATOM 467 O SER A 29 -3.944 -4.883 -6.843 1.00 0.00 O ATOM 468 CB SER A 29 -0.970 -3.549 -8.115 1.00 0.00 C ATOM 469 OG SER A 29 -0.536 -4.870 -7.842 1.00 0.00 O ATOM 0 H SER A 29 -2.190 -2.206 -5.642 1.00 0.00 H new ATOM 0 HA SER A 29 -2.681 -2.311 -7.839 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.063 -3.410 -9.192 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.221 -2.838 -7.765 1.00 0.00 H new ATOM 0 HG SER A 29 -1.190 -5.317 -7.265 1.00 0.00 H new ATOM 475 N ALA A 30 -3.542 -4.616 -9.031 1.00 0.00 N ATOM 476 CA ALA A 30 -4.530 -5.613 -9.402 1.00 0.00 C ATOM 477 C ALA A 30 -5.791 -5.384 -8.589 1.00 0.00 C ATOM 478 O ALA A 30 -6.081 -6.115 -7.642 1.00 0.00 O ATOM 479 CB ALA A 30 -4.015 -7.013 -9.164 1.00 0.00 C ATOM 0 H ALA A 30 -3.053 -4.180 -9.813 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.744 -5.513 -10.466 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.779 -7.735 -9.452 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.117 -7.177 -9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.777 -7.138 -8.108 1.00 0.00 H new ATOM 485 N HIS A 31 -6.517 -4.347 -8.953 1.00 0.00 N ATOM 486 CA HIS A 31 -7.735 -3.981 -8.256 1.00 0.00 C ATOM 487 C HIS A 31 -8.495 -5.218 -7.790 1.00 0.00 C ATOM 488 O HIS A 31 -8.492 -6.251 -8.460 1.00 0.00 O ATOM 489 CB HIS A 31 -8.602 -3.116 -9.166 1.00 0.00 C ATOM 490 CG HIS A 31 -7.923 -1.849 -9.591 1.00 0.00 C ATOM 491 ND1 HIS A 31 -6.609 -1.513 -9.621 1.00 0.00 N flip ATOM 492 CD2 HIS A 31 -8.608 -0.748 -10.059 1.00 0.00 C flip ATOM 493 CE1 HIS A 31 -6.529 -0.229 -10.101 1.00 0.00 C flip ATOM 494 NE2 HIS A 31 -7.748 0.209 -10.359 1.00 0.00 N flip ATOM 0 H HIS A 31 -6.282 -3.737 -9.736 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.473 -3.408 -7.366 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.875 -3.690 -10.051 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.529 -2.869 -8.648 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.681 -0.679 -10.164 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.617 0.332 -10.244 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.985 1.130 -10.727 1.00 0.00 H new ATOM 503 N PRO A 32 -9.159 -5.125 -6.627 1.00 0.00 N ATOM 504 CA PRO A 32 -9.926 -6.228 -6.065 1.00 0.00 C ATOM 505 C PRO A 32 -11.356 -6.241 -6.586 1.00 0.00 C ATOM 506 O PRO A 32 -11.971 -7.298 -6.728 1.00 0.00 O ATOM 507 CB PRO A 32 -9.899 -5.920 -4.572 1.00 0.00 C ATOM 508 CG PRO A 32 -9.867 -4.428 -4.492 1.00 0.00 C ATOM 509 CD PRO A 32 -9.225 -3.928 -5.768 1.00 0.00 C ATOM 0 HA PRO A 32 -9.520 -7.206 -6.323 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.777 -6.325 -4.068 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.025 -6.361 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.875 -4.026 -4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -9.299 -4.101 -3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -9.817 -3.138 -6.230 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.233 -3.516 -5.581 1.00 0.00 H new ATOM 517 N ALA A 33 -11.871 -5.053 -6.876 1.00 0.00 N ATOM 518 CA ALA A 33 -13.223 -4.909 -7.390 1.00 0.00 C ATOM 519 C ALA A 33 -13.590 -3.438 -7.532 1.00 0.00 C ATOM 520 O ALA A 33 -14.252 -2.865 -6.667 1.00 0.00 O ATOM 521 CB ALA A 33 -14.228 -5.623 -6.500 1.00 0.00 C ATOM 0 H ALA A 33 -11.368 -4.173 -6.763 1.00 0.00 H new ATOM 0 HA ALA A 33 -13.256 -5.372 -8.376 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -15.230 -5.498 -6.910 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.984 -6.684 -6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -14.191 -5.199 -5.496 1.00 0.00 H new ATOM 527 N ARG A 34 -13.151 -2.831 -8.630 1.00 0.00 N ATOM 528 CA ARG A 34 -13.430 -1.424 -8.886 1.00 0.00 C ATOM 529 C ARG A 34 -13.227 -0.597 -7.623 1.00 0.00 C ATOM 530 O ARG A 34 -13.837 0.461 -7.457 1.00 0.00 O ATOM 531 CB ARG A 34 -14.860 -1.250 -9.402 1.00 0.00 C ATOM 532 CG ARG A 34 -15.790 -2.385 -9.007 1.00 0.00 C ATOM 533 CD ARG A 34 -17.177 -2.198 -9.600 1.00 0.00 C ATOM 534 NE ARG A 34 -17.721 -0.876 -9.310 1.00 0.00 N ATOM 535 CZ ARG A 34 -18.831 -0.399 -9.865 1.00 0.00 C ATOM 536 NH1 ARG A 34 -19.507 -1.134 -10.736 1.00 0.00 N ATOM 537 NH2 ARG A 34 -19.263 0.814 -9.549 1.00 0.00 N ATOM 0 H ARG A 34 -12.601 -3.291 -9.355 1.00 0.00 H new ATOM 0 HA ARG A 34 -12.734 -1.072 -9.648 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -15.263 -0.312 -9.022 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -14.838 -1.170 -10.489 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -15.373 -3.334 -9.345 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -15.861 -2.438 -7.921 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -17.132 -2.343 -10.679 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -17.847 -2.961 -9.203 1.00 0.00 H new ATOM 0 HE ARG A 34 -17.222 -0.285 -8.645 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.176 -2.067 -10.981 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.358 -0.767 -11.161 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -18.744 1.382 -8.880 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.115 1.179 -9.975 1.00 0.00 H new ATOM 551 N PHE A 35 -12.367 -1.082 -6.732 1.00 0.00 N ATOM 552 CA PHE A 35 -12.088 -0.382 -5.485 1.00 0.00 C ATOM 553 C PHE A 35 -10.605 -0.430 -5.145 1.00 0.00 C ATOM 554 O PHE A 35 -10.218 -0.803 -4.038 1.00 0.00 O ATOM 555 CB PHE A 35 -12.910 -0.976 -4.340 1.00 0.00 C ATOM 556 CG PHE A 35 -13.609 0.060 -3.506 1.00 0.00 C ATOM 557 CD1 PHE A 35 -14.291 1.105 -4.107 1.00 0.00 C ATOM 558 CD2 PHE A 35 -13.581 -0.011 -2.123 1.00 0.00 C ATOM 559 CE1 PHE A 35 -14.935 2.060 -3.343 1.00 0.00 C ATOM 560 CE2 PHE A 35 -14.223 0.941 -1.353 1.00 0.00 C ATOM 561 CZ PHE A 35 -14.901 1.978 -1.965 1.00 0.00 C ATOM 0 H PHE A 35 -11.853 -1.955 -6.851 1.00 0.00 H new ATOM 0 HA PHE A 35 -12.372 0.662 -5.620 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -13.651 -1.660 -4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -12.254 -1.565 -3.699 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -14.320 1.174 -5.184 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -13.052 -0.819 -1.641 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -15.464 2.870 -3.823 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -14.195 0.874 -0.275 1.00 0.00 H new ATOM 0 HZ PHE A 35 -15.404 2.723 -1.366 1.00 0.00 H new ATOM 571 N SER A 36 -9.785 -0.035 -6.106 1.00 0.00 N ATOM 572 CA SER A 36 -8.340 -0.012 -5.926 1.00 0.00 C ATOM 573 C SER A 36 -7.714 1.076 -6.790 1.00 0.00 C ATOM 574 O SER A 36 -7.233 0.817 -7.893 1.00 0.00 O ATOM 575 CB SER A 36 -7.737 -1.374 -6.267 1.00 0.00 C ATOM 576 OG SER A 36 -6.585 -1.238 -7.080 1.00 0.00 O ATOM 0 H SER A 36 -10.098 0.276 -7.026 1.00 0.00 H new ATOM 0 HA SER A 36 -8.126 0.209 -4.880 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.476 -1.899 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.479 -1.984 -6.783 1.00 0.00 H new ATOM 0 HG SER A 36 -6.800 -0.691 -7.864 1.00 0.00 H new ATOM 582 N PRO A 37 -7.728 2.320 -6.296 1.00 0.00 N ATOM 583 CA PRO A 37 -7.176 3.465 -7.009 1.00 0.00 C ATOM 584 C PRO A 37 -5.684 3.638 -6.759 1.00 0.00 C ATOM 585 O PRO A 37 -5.096 4.650 -7.143 1.00 0.00 O ATOM 586 CB PRO A 37 -7.956 4.627 -6.408 1.00 0.00 C ATOM 587 CG PRO A 37 -8.190 4.219 -4.994 1.00 0.00 C ATOM 588 CD PRO A 37 -8.298 2.711 -4.994 1.00 0.00 C ATOM 0 HA PRO A 37 -7.268 3.371 -8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.391 5.558 -6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -8.896 4.791 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.371 4.549 -4.355 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.101 4.673 -4.605 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.744 2.270 -4.166 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.333 2.384 -4.895 1.00 0.00 H new ATOM 596 N ASP A 38 -5.073 2.650 -6.110 1.00 0.00 N ATOM 597 CA ASP A 38 -3.654 2.705 -5.810 1.00 0.00 C ATOM 598 C ASP A 38 -2.837 2.168 -6.979 1.00 0.00 C ATOM 599 O ASP A 38 -3.150 2.418 -8.156 1.00 0.00 O ATOM 600 CB ASP A 38 -3.359 1.900 -4.546 1.00 0.00 C ATOM 601 CG ASP A 38 -4.552 1.816 -3.620 1.00 0.00 C ATOM 602 OD1 ASP A 38 -5.647 1.440 -4.090 1.00 0.00 O ATOM 603 OD2 ASP A 38 -4.391 2.121 -2.425 1.00 0.00 O ATOM 0 H ASP A 38 -5.542 1.805 -5.784 1.00 0.00 H new ATOM 0 HA ASP A 38 -3.372 3.745 -5.644 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.048 0.893 -4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.523 2.356 -4.016 1.00 0.00 H new ATOM 608 N ASP A 39 -1.759 1.450 -6.670 1.00 0.00 N ATOM 609 CA ASP A 39 -0.906 0.905 -7.703 1.00 0.00 C ATOM 610 C ASP A 39 -0.483 2.003 -8.659 1.00 0.00 C ATOM 611 O ASP A 39 0.114 1.716 -9.698 1.00 0.00 O ATOM 612 CB ASP A 39 -1.628 -0.210 -8.472 1.00 0.00 C ATOM 613 CG ASP A 39 -3.140 -0.144 -8.331 1.00 0.00 C ATOM 614 OD1 ASP A 39 -3.660 -0.587 -7.285 1.00 0.00 O ATOM 615 OD2 ASP A 39 -3.801 0.367 -9.255 1.00 0.00 O ATOM 0 H ASP A 39 -1.464 1.238 -5.717 1.00 0.00 H new ATOM 0 HA ASP A 39 -0.021 0.480 -7.230 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.364 -0.146 -9.528 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.277 -1.178 -8.113 1.00 0.00 H new ATOM 620 N LYS A 40 -0.789 3.271 -8.286 1.00 0.00 N ATOM 621 CA LYS A 40 -0.449 4.441 -9.083 1.00 0.00 C ATOM 622 C LYS A 40 -0.403 4.035 -10.544 1.00 0.00 C ATOM 623 O LYS A 40 0.412 4.468 -11.346 1.00 0.00 O ATOM 624 CB LYS A 40 0.863 5.052 -8.552 1.00 0.00 C ATOM 625 CG LYS A 40 1.958 5.253 -9.581 1.00 0.00 C ATOM 626 CD LYS A 40 1.625 6.454 -10.435 1.00 0.00 C ATOM 627 CE LYS A 40 2.088 6.285 -11.875 1.00 0.00 C ATOM 628 NZ LYS A 40 2.982 7.393 -12.307 1.00 0.00 N ATOM 0 H LYS A 40 -1.279 3.494 -7.420 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.202 5.225 -9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.635 6.016 -8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.247 4.409 -7.760 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.917 5.400 -9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.055 4.364 -10.205 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.548 6.621 -10.419 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.091 7.342 -10.008 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.612 5.335 -11.978 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.220 6.243 -12.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.274 7.239 -13.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.474 8.298 -12.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.824 7.418 -11.697 1.00 0.00 H new ATOM 642 N TYR A 41 -1.308 3.148 -10.869 1.00 0.00 N ATOM 643 CA TYR A 41 -1.387 2.617 -12.198 1.00 0.00 C ATOM 644 C TYR A 41 -2.515 3.296 -12.964 1.00 0.00 C ATOM 645 O TYR A 41 -2.527 3.324 -14.195 1.00 0.00 O ATOM 646 CB TYR A 41 -1.559 1.112 -12.074 1.00 0.00 C ATOM 647 CG TYR A 41 -2.696 0.573 -12.859 1.00 0.00 C ATOM 648 CD1 TYR A 41 -2.760 0.800 -14.210 1.00 0.00 C ATOM 649 CD2 TYR A 41 -3.704 -0.137 -12.246 1.00 0.00 C ATOM 650 CE1 TYR A 41 -3.803 0.336 -14.953 1.00 0.00 C ATOM 651 CE2 TYR A 41 -4.770 -0.615 -12.980 1.00 0.00 C ATOM 652 CZ TYR A 41 -4.816 -0.377 -14.342 1.00 0.00 C ATOM 653 OH TYR A 41 -5.873 -0.848 -15.087 1.00 0.00 O ATOM 0 H TYR A 41 -2.005 2.778 -10.222 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.481 2.814 -12.772 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.641 0.623 -12.399 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.701 0.857 -11.024 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.970 1.356 -14.693 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.660 -0.321 -11.183 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -3.838 0.525 -16.016 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.561 -1.169 -12.496 1.00 0.00 H new ATOM 0 HH TYR A 41 -6.496 -1.329 -14.503 1.00 0.00 H new ATOM 663 N SER A 42 -3.444 3.867 -12.216 1.00 0.00 N ATOM 664 CA SER A 42 -4.569 4.572 -12.799 1.00 0.00 C ATOM 665 C SER A 42 -4.129 5.395 -14.005 1.00 0.00 C ATOM 666 O SER A 42 -4.529 5.118 -15.136 1.00 0.00 O ATOM 667 CB SER A 42 -5.207 5.470 -11.743 1.00 0.00 C ATOM 668 OG SER A 42 -5.577 6.725 -12.290 1.00 0.00 O ATOM 0 H SER A 42 -3.439 3.855 -11.196 1.00 0.00 H new ATOM 0 HA SER A 42 -5.303 3.843 -13.143 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.087 4.978 -11.328 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.508 5.621 -10.920 1.00 0.00 H new ATOM 0 HG SER A 42 -5.985 7.279 -11.592 1.00 0.00 H new ATOM 674 N ARG A 43 -3.299 6.407 -13.760 1.00 0.00 N ATOM 675 CA ARG A 43 -2.799 7.266 -14.830 1.00 0.00 C ATOM 676 C ARG A 43 -2.316 8.605 -14.278 1.00 0.00 C ATOM 677 O ARG A 43 -1.134 8.934 -14.371 1.00 0.00 O ATOM 678 CB ARG A 43 -3.884 7.497 -15.884 1.00 0.00 C ATOM 679 CG ARG A 43 -5.253 7.805 -15.298 1.00 0.00 C ATOM 680 CD ARG A 43 -6.368 7.223 -16.151 1.00 0.00 C ATOM 681 NE ARG A 43 -7.644 7.198 -15.441 1.00 0.00 N ATOM 682 CZ ARG A 43 -8.356 8.286 -15.171 1.00 0.00 C ATOM 683 NH1 ARG A 43 -7.921 9.479 -15.553 1.00 0.00 N ATOM 684 NH2 ARG A 43 -9.506 8.184 -14.519 1.00 0.00 N ATOM 0 H ARG A 43 -2.959 6.652 -12.830 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.954 6.760 -15.296 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.581 8.322 -16.529 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.960 6.611 -16.514 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.317 7.400 -14.288 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.381 8.884 -15.217 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.472 7.811 -17.063 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.102 6.210 -16.454 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.008 6.295 -15.136 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.037 9.563 -16.056 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.470 10.313 -15.344 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.845 7.269 -14.224 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.051 9.021 -14.313 1.00 0.00 H new ATOM 698 N GLN A 44 -3.237 9.372 -13.705 1.00 0.00 N ATOM 699 CA GLN A 44 -2.905 10.674 -13.140 1.00 0.00 C ATOM 700 C GLN A 44 -3.836 11.010 -11.980 1.00 0.00 C ATOM 701 O GLN A 44 -4.987 10.574 -11.951 1.00 0.00 O ATOM 702 CB GLN A 44 -2.994 11.760 -14.214 1.00 0.00 C ATOM 703 CG GLN A 44 -1.770 12.660 -14.273 1.00 0.00 C ATOM 704 CD GLN A 44 -1.968 13.853 -15.188 1.00 0.00 C ATOM 705 OE1 GLN A 44 -1.928 15.001 -14.747 1.00 0.00 O ATOM 706 NE2 GLN A 44 -2.182 13.585 -16.470 1.00 0.00 N ATOM 0 H GLN A 44 -4.220 9.114 -13.620 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.882 10.632 -12.765 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.134 11.287 -15.186 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.876 12.372 -14.027 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.534 13.012 -13.269 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.914 12.080 -14.618 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.207 12.617 -16.791 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.321 14.347 -17.134 1.00 0.00 H new ATOM 715 N ARG A 45 -3.330 11.783 -11.024 1.00 0.00 N ATOM 716 CA ARG A 45 -4.113 12.174 -9.858 1.00 0.00 C ATOM 717 C ARG A 45 -4.758 10.955 -9.204 1.00 0.00 C ATOM 718 O ARG A 45 -4.724 9.854 -9.753 1.00 0.00 O ATOM 719 CB ARG A 45 -5.183 13.203 -10.248 1.00 0.00 C ATOM 720 CG ARG A 45 -6.544 12.601 -10.569 1.00 0.00 C ATOM 721 CD ARG A 45 -7.183 13.284 -11.769 1.00 0.00 C ATOM 722 NE ARG A 45 -8.607 12.977 -11.882 1.00 0.00 N ATOM 723 CZ ARG A 45 -9.478 13.753 -12.519 1.00 0.00 C ATOM 724 NH1 ARG A 45 -9.071 14.879 -13.088 1.00 0.00 N ATOM 725 NH2 ARG A 45 -10.756 13.405 -12.584 1.00 0.00 N ATOM 0 H ARG A 45 -2.379 12.151 -11.035 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.439 12.633 -9.135 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.298 13.917 -9.433 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.833 13.763 -11.115 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.434 11.535 -10.771 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.199 12.696 -9.703 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.051 14.363 -11.685 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.672 12.970 -12.679 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.951 12.120 -11.448 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.089 15.150 -13.037 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.740 15.474 -13.577 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.072 12.540 -12.145 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.423 14.002 -13.073 1.00 0.00 H new ATOM 739 N VAL A 46 -5.339 11.157 -8.028 1.00 0.00 N ATOM 740 CA VAL A 46 -5.983 10.071 -7.301 1.00 0.00 C ATOM 741 C VAL A 46 -4.967 9.287 -6.478 1.00 0.00 C ATOM 742 O VAL A 46 -5.201 8.984 -5.307 1.00 0.00 O ATOM 743 CB VAL A 46 -6.705 9.105 -8.259 1.00 0.00 C ATOM 744 CG1 VAL A 46 -7.705 8.247 -7.500 1.00 0.00 C ATOM 745 CG2 VAL A 46 -7.393 9.877 -9.376 1.00 0.00 C ATOM 0 H VAL A 46 -5.377 12.062 -7.558 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.716 10.525 -6.635 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.963 8.445 -8.708 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.205 7.571 -8.194 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.183 7.666 -6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -8.445 8.888 -7.021 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.898 9.179 -10.043 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -8.124 10.563 -8.948 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.650 10.443 -9.938 1.00 0.00 H new ATOM 755 N THR A 47 -3.836 8.964 -7.098 1.00 0.00 N ATOM 756 CA THR A 47 -2.779 8.220 -6.425 1.00 0.00 C ATOM 757 C THR A 47 -1.942 9.138 -5.542 1.00 0.00 C ATOM 758 O THR A 47 -1.423 8.718 -4.508 1.00 0.00 O ATOM 759 CB THR A 47 -1.856 7.516 -7.437 1.00 0.00 C ATOM 760 OG1 THR A 47 -0.865 6.719 -6.775 1.00 0.00 O ATOM 761 CG2 THR A 47 -1.145 8.531 -8.320 1.00 0.00 C ATOM 0 H THR A 47 -3.629 9.207 -8.067 1.00 0.00 H new ATOM 0 HA THR A 47 -3.265 7.467 -5.805 1.00 0.00 H new ATOM 0 HB THR A 47 -2.489 6.872 -8.047 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.143 5.779 -6.782 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.499 8.010 -9.026 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.883 9.117 -8.868 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.543 9.195 -7.699 1.00 0.00 H new ATOM 769 N LEU A 48 -1.819 10.396 -5.957 1.00 0.00 N ATOM 770 CA LEU A 48 -1.050 11.383 -5.208 1.00 0.00 C ATOM 771 C LEU A 48 0.425 11.348 -5.599 1.00 0.00 C ATOM 772 O LEU A 48 1.293 11.095 -4.765 1.00 0.00 O ATOM 773 CB LEU A 48 -1.196 11.143 -3.703 1.00 0.00 C ATOM 774 CG LEU A 48 -1.405 12.405 -2.865 1.00 0.00 C ATOM 775 CD1 LEU A 48 -2.090 12.064 -1.550 1.00 0.00 C ATOM 776 CD2 LEU A 48 -0.078 13.103 -2.612 1.00 0.00 C ATOM 0 H LEU A 48 -2.244 10.756 -6.811 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.445 12.369 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.038 10.471 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.304 10.630 -3.344 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.050 13.085 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.231 12.974 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.060 11.609 -1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.471 11.365 -0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.246 13.999 -2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.591 12.430 -2.076 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.374 13.382 -3.564 1.00 0.00 H new ATOM 788 N LYS A 49 0.700 11.611 -6.874 1.00 0.00 N ATOM 789 CA LYS A 49 2.070 11.617 -7.376 1.00 0.00 C ATOM 790 C LYS A 49 2.691 10.224 -7.316 1.00 0.00 C ATOM 791 O LYS A 49 2.018 9.244 -6.996 1.00 0.00 O ATOM 792 CB LYS A 49 2.923 12.600 -6.572 1.00 0.00 C ATOM 793 CG LYS A 49 2.795 14.041 -7.039 1.00 0.00 C ATOM 794 CD LYS A 49 3.318 14.217 -8.455 1.00 0.00 C ATOM 795 CE LYS A 49 2.185 14.412 -9.448 1.00 0.00 C ATOM 796 NZ LYS A 49 2.687 14.592 -10.837 1.00 0.00 N ATOM 0 H LYS A 49 -0.008 11.823 -7.577 1.00 0.00 H new ATOM 0 HA LYS A 49 2.041 11.932 -8.419 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.638 12.541 -5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.968 12.298 -6.636 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.750 14.347 -6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.347 14.694 -6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.987 15.076 -8.492 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.905 13.343 -8.738 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.519 13.550 -9.412 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.596 15.283 -9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.882 14.722 -11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.302 15.429 -10.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.228 13.751 -11.122 1.00 0.00 H new ATOM 810 N LYS A 50 3.981 10.147 -7.630 1.00 0.00 N ATOM 811 CA LYS A 50 4.703 8.880 -7.617 1.00 0.00 C ATOM 812 C LYS A 50 4.502 8.145 -6.295 1.00 0.00 C ATOM 813 O LYS A 50 4.932 8.617 -5.242 1.00 0.00 O ATOM 814 CB LYS A 50 6.195 9.121 -7.857 1.00 0.00 C ATOM 815 CG LYS A 50 6.973 7.856 -8.186 1.00 0.00 C ATOM 816 CD LYS A 50 8.462 8.135 -8.307 1.00 0.00 C ATOM 817 CE LYS A 50 9.265 6.847 -8.386 1.00 0.00 C ATOM 818 NZ LYS A 50 10.605 7.065 -8.998 1.00 0.00 N ATOM 0 H LYS A 50 4.549 10.951 -7.897 1.00 0.00 H new ATOM 0 HA LYS A 50 4.305 8.257 -8.418 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.312 9.832 -8.675 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.627 9.582 -6.969 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.803 7.110 -7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.604 7.433 -9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.649 8.737 -9.196 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.794 8.720 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.386 6.433 -7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.714 6.111 -8.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.121 6.163 -9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.490 7.436 -9.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.141 7.748 -8.426 1.00 0.00 H new ATOM 832 N ARG A 51 3.846 6.990 -6.360 1.00 0.00 N ATOM 833 CA ARG A 51 3.583 6.183 -5.171 1.00 0.00 C ATOM 834 C ARG A 51 2.382 5.271 -5.395 1.00 0.00 C ATOM 835 O ARG A 51 1.424 5.650 -6.068 1.00 0.00 O ATOM 836 CB ARG A 51 3.324 7.083 -3.960 1.00 0.00 C ATOM 837 CG ARG A 51 4.482 7.133 -2.976 1.00 0.00 C ATOM 838 CD ARG A 51 3.994 7.409 -1.562 1.00 0.00 C ATOM 839 NE ARG A 51 4.599 6.507 -0.586 1.00 0.00 N ATOM 840 CZ ARG A 51 5.752 6.750 0.030 1.00 0.00 C ATOM 841 NH1 ARG A 51 6.424 7.864 -0.230 1.00 0.00 N ATOM 842 NH2 ARG A 51 6.233 5.880 0.906 1.00 0.00 N ATOM 0 H ARG A 51 3.485 6.590 -7.226 1.00 0.00 H new ATOM 0 HA ARG A 51 4.463 5.569 -4.979 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.111 8.094 -4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.433 6.731 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 51 5.022 6.187 -2.998 1.00 0.00 H new ATOM 0 HG3 ARG A 51 5.186 7.909 -3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.225 8.440 -1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.909 7.306 -1.527 1.00 0.00 H new ATOM 0 HE ARG A 51 4.109 5.640 -0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.056 8.536 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.308 8.048 0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.719 5.023 1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.118 6.068 1.378 1.00 0.00 H new ATOM 856 N PHE A 52 2.430 4.072 -4.819 1.00 0.00 N ATOM 857 CA PHE A 52 1.338 3.125 -4.953 1.00 0.00 C ATOM 858 C PHE A 52 1.357 2.114 -3.821 1.00 0.00 C ATOM 859 O PHE A 52 1.906 1.020 -3.950 1.00 0.00 O ATOM 860 CB PHE A 52 1.373 2.434 -6.319 1.00 0.00 C ATOM 861 CG PHE A 52 2.655 2.608 -7.095 1.00 0.00 C ATOM 862 CD1 PHE A 52 3.894 2.584 -6.476 1.00 0.00 C ATOM 863 CD2 PHE A 52 2.604 2.803 -8.466 1.00 0.00 C ATOM 864 CE1 PHE A 52 5.053 2.751 -7.216 1.00 0.00 C ATOM 865 CE2 PHE A 52 3.745 2.973 -9.211 1.00 0.00 C ATOM 866 CZ PHE A 52 4.979 2.946 -8.587 1.00 0.00 C ATOM 0 H PHE A 52 3.213 3.739 -4.257 1.00 0.00 H new ATOM 0 HA PHE A 52 0.401 3.678 -4.889 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.197 1.368 -6.174 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.548 2.814 -6.922 1.00 0.00 H new ATOM 0 HD1 PHE A 52 3.957 2.434 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.644 2.822 -8.960 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.015 2.729 -6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 52 3.679 3.127 -10.278 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.882 3.076 -9.165 1.00 0.00 H new ATOM 876 N GLY A 53 0.754 2.503 -2.702 1.00 0.00 N ATOM 877 CA GLY A 53 0.709 1.640 -1.543 1.00 0.00 C ATOM 878 C GLY A 53 -0.703 1.246 -1.153 1.00 0.00 C ATOM 879 O GLY A 53 -1.197 0.203 -1.567 1.00 0.00 O ATOM 0 H GLY A 53 0.295 3.406 -2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.289 0.740 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.185 2.145 -0.702 1.00 0.00 H new ATOM 883 N LEU A 54 -1.349 2.070 -0.336 1.00 0.00 N ATOM 884 CA LEU A 54 -2.702 1.773 0.123 1.00 0.00 C ATOM 885 C LEU A 54 -3.665 2.933 -0.118 1.00 0.00 C ATOM 886 O LEU A 54 -3.248 4.079 -0.277 1.00 0.00 O ATOM 887 CB LEU A 54 -2.674 1.420 1.609 1.00 0.00 C ATOM 888 CG LEU A 54 -1.795 2.320 2.483 1.00 0.00 C ATOM 889 CD1 LEU A 54 -2.002 1.996 3.953 1.00 0.00 C ATOM 890 CD2 LEU A 54 -0.328 2.163 2.112 1.00 0.00 C ATOM 0 H LEU A 54 -0.962 2.944 0.021 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.067 0.925 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.694 1.455 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.329 0.391 1.714 1.00 0.00 H new ATOM 0 HG LEU A 54 -2.086 3.356 2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.370 2.644 4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.047 2.156 4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.737 0.955 4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.279 2.811 2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.025 1.126 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.185 2.439 1.067 1.00 0.00 H new ATOM 902 N VAL A 55 -4.961 2.614 -0.130 1.00 0.00 N ATOM 903 CA VAL A 55 -6.003 3.616 -0.338 1.00 0.00 C ATOM 904 C VAL A 55 -7.387 3.090 0.038 1.00 0.00 C ATOM 905 O VAL A 55 -8.062 3.673 0.887 1.00 0.00 O ATOM 906 CB VAL A 55 -6.062 4.118 -1.790 1.00 0.00 C ATOM 907 CG1 VAL A 55 -7.294 4.993 -1.975 1.00 0.00 C ATOM 908 CG2 VAL A 55 -4.798 4.880 -2.154 1.00 0.00 C ATOM 0 H VAL A 55 -5.313 1.666 0.003 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.731 4.444 0.316 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.131 3.260 -2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.336 5.349 -3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.189 4.412 -1.755 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.240 5.846 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.865 5.224 -3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.687 5.739 -1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -3.934 4.224 -2.046 1.00 0.00 H new ATOM 918 N PRO A 56 -7.839 1.978 -0.576 1.00 0.00 N ATOM 919 CA PRO A 56 -9.142 1.391 -0.287 1.00 0.00 C ATOM 920 C PRO A 56 -9.501 1.546 1.178 1.00 0.00 C ATOM 921 O PRO A 56 -10.672 1.670 1.539 1.00 0.00 O ATOM 922 CB PRO A 56 -8.953 -0.092 -0.659 1.00 0.00 C ATOM 923 CG PRO A 56 -7.537 -0.204 -1.141 1.00 0.00 C ATOM 924 CD PRO A 56 -7.145 1.175 -1.579 1.00 0.00 C ATOM 0 HA PRO A 56 -9.954 1.868 -0.836 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.128 -0.738 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.657 -0.396 -1.434 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.881 -0.564 -0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.459 -0.913 -1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -6.066 1.326 -1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.478 1.399 -2.593 1.00 0.00 H new ATOM 932 N GLY A 57 -8.476 1.555 2.017 1.00 0.00 N ATOM 933 CA GLY A 57 -8.681 1.713 3.434 1.00 0.00 C ATOM 934 C GLY A 57 -9.500 0.589 4.037 1.00 0.00 C ATOM 935 O GLY A 57 -9.157 -0.584 3.891 1.00 0.00 O ATOM 0 H GLY A 57 -7.501 1.455 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.713 1.760 3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -9.183 2.663 3.620 1.00 0.00 H new ATOM 939 N GLN A 58 -10.585 0.946 4.716 1.00 0.00 N ATOM 940 CA GLN A 58 -11.453 -0.044 5.343 1.00 0.00 C ATOM 941 C GLN A 58 -12.857 0.008 4.747 1.00 0.00 C ATOM 942 O GLN A 58 -13.018 -0.397 3.576 1.00 0.00 O ATOM 943 CB GLN A 58 -11.517 0.187 6.853 1.00 0.00 C ATOM 944 CG GLN A 58 -10.389 -0.485 7.619 1.00 0.00 C ATOM 945 CD GLN A 58 -10.857 -1.111 8.919 1.00 0.00 C ATOM 946 OE1 GLN A 58 -10.662 -2.303 9.152 1.00 0.00 O ATOM 947 NE2 GLN A 58 -11.479 -0.305 9.772 1.00 0.00 N ATOM 948 OXT GLN A 58 -13.784 0.452 5.457 1.00 0.00 O ATOM 0 H GLN A 58 -10.884 1.912 4.846 1.00 0.00 H new ATOM 0 HA GLN A 58 -11.034 -1.032 5.152 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.491 1.259 7.050 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.471 -0.183 7.229 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.937 -1.254 6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -9.612 0.249 7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.618 0.677 9.536 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.817 -0.669 10.663 1.00 0.00 H new TER 957 GLN A 58