USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 292 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HE2:sc= -4.18 K(o=-4.2,f=-6.4!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -130:sc= -0.0394 (180deg=-0.232) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 41:sc= 0.536 USER MOD Single : A 9 LYS NZ :NH3+ -121:sc=-0.00639 (180deg=-0.751) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 0:sc= -0.735 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0278) USER MOD Single : A 24 ASN : amide:sc= -0.0341 X(o=-0.034,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN :FLIP amide:sc=-0.00697 F(o=-0.63,f=-0.007) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.874 -15.311 3.643 1.00 0.00 N ATOM 2 CA GLY A 1 -16.056 -14.947 4.402 1.00 0.00 C ATOM 3 C GLY A 1 -17.222 -14.565 3.511 1.00 0.00 C ATOM 4 O GLY A 1 -18.130 -15.365 3.287 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.106 -15.564 4.297 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.090 -16.125 3.032 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.577 -14.506 3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.347 -15.783 5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.818 -14.112 5.061 1.00 0.00 H new ATOM 8 N SER A 2 -17.197 -13.337 3.002 1.00 0.00 N ATOM 9 CA SER A 2 -18.263 -12.848 2.134 1.00 0.00 C ATOM 10 C SER A 2 -17.889 -13.019 0.665 1.00 0.00 C ATOM 11 O SER A 2 -16.719 -12.920 0.295 1.00 0.00 O ATOM 12 CB SER A 2 -18.555 -11.376 2.430 1.00 0.00 C ATOM 13 OG SER A 2 -17.478 -10.550 2.021 1.00 0.00 O ATOM 0 H SER A 2 -16.451 -12.663 3.175 1.00 0.00 H new ATOM 0 HA SER A 2 -19.159 -13.436 2.333 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.466 -11.072 1.915 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.733 -11.245 3.497 1.00 0.00 H new ATOM 0 HG SER A 2 -17.690 -9.614 2.219 1.00 0.00 H new ATOM 19 N SER A 3 -18.892 -13.276 -0.168 1.00 0.00 N ATOM 20 CA SER A 3 -18.669 -13.465 -1.597 1.00 0.00 C ATOM 21 C SER A 3 -19.324 -12.346 -2.401 1.00 0.00 C ATOM 22 O SER A 3 -20.200 -11.639 -1.904 1.00 0.00 O ATOM 23 CB SER A 3 -19.219 -14.821 -2.046 1.00 0.00 C ATOM 24 OG SER A 3 -18.602 -15.881 -1.336 1.00 0.00 O ATOM 0 H SER A 3 -19.867 -13.358 0.121 1.00 0.00 H new ATOM 0 HA SER A 3 -17.595 -13.439 -1.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.297 -14.851 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.051 -14.949 -3.115 1.00 0.00 H new ATOM 0 HG SER A 3 -18.971 -16.737 -1.639 1.00 0.00 H new ATOM 30 N GLY A 4 -18.893 -12.193 -3.650 1.00 0.00 N ATOM 31 CA GLY A 4 -19.447 -11.159 -4.504 1.00 0.00 C ATOM 32 C GLY A 4 -18.579 -9.917 -4.549 1.00 0.00 C ATOM 33 O GLY A 4 -18.685 -9.046 -3.686 1.00 0.00 O ATOM 0 H GLY A 4 -18.170 -12.767 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.567 -11.552 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.441 -10.891 -4.146 1.00 0.00 H new ATOM 37 N SER A 5 -17.717 -9.836 -5.558 1.00 0.00 N ATOM 38 CA SER A 5 -16.823 -8.694 -5.709 1.00 0.00 C ATOM 39 C SER A 5 -16.524 -8.429 -7.182 1.00 0.00 C ATOM 40 O SER A 5 -16.608 -9.331 -8.015 1.00 0.00 O ATOM 41 CB SER A 5 -15.518 -8.937 -4.948 1.00 0.00 C ATOM 42 OG SER A 5 -15.735 -8.934 -3.548 1.00 0.00 O ATOM 0 H SER A 5 -17.619 -10.547 -6.282 1.00 0.00 H new ATOM 0 HA SER A 5 -17.320 -7.817 -5.293 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.090 -9.893 -5.251 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.793 -8.166 -5.208 1.00 0.00 H new ATOM 0 HG SER A 5 -14.886 -9.093 -3.085 1.00 0.00 H new ATOM 48 N SER A 6 -16.176 -7.185 -7.494 1.00 0.00 N ATOM 49 CA SER A 6 -15.868 -6.799 -8.866 1.00 0.00 C ATOM 50 C SER A 6 -14.363 -6.651 -9.065 1.00 0.00 C ATOM 51 O SER A 6 -13.748 -5.712 -8.561 1.00 0.00 O ATOM 52 CB SER A 6 -16.572 -5.487 -9.219 1.00 0.00 C ATOM 53 OG SER A 6 -16.198 -4.452 -8.326 1.00 0.00 O ATOM 0 H SER A 6 -16.100 -6.427 -6.815 1.00 0.00 H new ATOM 0 HA SER A 6 -16.228 -7.587 -9.528 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.321 -5.199 -10.240 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.652 -5.629 -9.184 1.00 0.00 H new ATOM 0 HG SER A 6 -15.236 -4.507 -8.146 1.00 0.00 H new ATOM 59 N GLY A 7 -13.775 -7.588 -9.803 1.00 0.00 N ATOM 60 CA GLY A 7 -12.347 -7.545 -10.056 1.00 0.00 C ATOM 61 C GLY A 7 -11.609 -8.701 -9.410 1.00 0.00 C ATOM 62 O GLY A 7 -12.215 -9.712 -9.055 1.00 0.00 O ATOM 0 H GLY A 7 -14.262 -8.376 -10.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.171 -7.561 -11.132 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.943 -6.605 -9.681 1.00 0.00 H new ATOM 66 N ILE A 8 -10.297 -8.552 -9.258 1.00 0.00 N ATOM 67 CA ILE A 8 -9.476 -9.592 -8.651 1.00 0.00 C ATOM 68 C ILE A 8 -8.431 -8.993 -7.716 1.00 0.00 C ATOM 69 O ILE A 8 -7.885 -7.922 -7.982 1.00 0.00 O ATOM 70 CB ILE A 8 -8.764 -10.443 -9.720 1.00 0.00 C ATOM 71 CG1 ILE A 8 -7.725 -9.601 -10.464 1.00 0.00 C ATOM 72 CG2 ILE A 8 -9.777 -11.026 -10.694 1.00 0.00 C ATOM 73 CD1 ILE A 8 -8.325 -8.456 -11.248 1.00 0.00 C ATOM 0 H ILE A 8 -9.780 -7.721 -9.547 1.00 0.00 H new ATOM 0 HA ILE A 8 -10.149 -10.230 -8.078 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.250 -11.267 -9.225 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.009 -9.203 -9.745 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.168 -10.244 -11.145 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.259 -11.625 -11.443 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.483 -11.655 -10.152 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -10.316 -10.217 -11.186 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.531 -7.903 -11.749 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.019 -8.848 -11.991 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.858 -7.790 -10.569 1.00 0.00 H new ATOM 85 N LYS A 9 -8.156 -9.691 -6.620 1.00 0.00 N ATOM 86 CA LYS A 9 -7.174 -9.231 -5.645 1.00 0.00 C ATOM 87 C LYS A 9 -6.013 -8.523 -6.335 1.00 0.00 C ATOM 88 O LYS A 9 -5.340 -9.103 -7.188 1.00 0.00 O ATOM 89 CB LYS A 9 -6.651 -10.410 -4.822 1.00 0.00 C ATOM 90 CG LYS A 9 -5.833 -11.402 -5.632 1.00 0.00 C ATOM 91 CD LYS A 9 -5.451 -12.617 -4.804 1.00 0.00 C ATOM 92 CE LYS A 9 -6.501 -13.713 -4.906 1.00 0.00 C ATOM 93 NZ LYS A 9 -7.546 -13.579 -3.854 1.00 0.00 N ATOM 0 H LYS A 9 -8.600 -10.579 -6.384 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.665 -8.521 -4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.039 -10.029 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.496 -10.931 -4.371 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.404 -11.720 -6.504 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.931 -10.915 -6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.489 -13.001 -5.142 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.329 -12.324 -3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.969 -13.677 -5.890 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.019 -14.687 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.568 -14.442 -3.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.327 -12.761 -3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.474 -13.440 -4.302 1.00 0.00 H new ATOM 107 N GLN A 10 -5.782 -7.269 -5.960 1.00 0.00 N ATOM 108 CA GLN A 10 -4.701 -6.484 -6.543 1.00 0.00 C ATOM 109 C GLN A 10 -3.516 -6.396 -5.588 1.00 0.00 C ATOM 110 O GLN A 10 -3.609 -5.790 -4.520 1.00 0.00 O ATOM 111 CB GLN A 10 -5.194 -5.079 -6.894 1.00 0.00 C ATOM 112 CG GLN A 10 -6.176 -5.051 -8.054 1.00 0.00 C ATOM 113 CD GLN A 10 -5.487 -5.088 -9.403 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.059 -4.057 -9.923 1.00 0.00 O ATOM 115 NE2 GLN A 10 -5.375 -6.280 -9.979 1.00 0.00 N ATOM 0 H GLN A 10 -6.329 -6.775 -5.255 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.373 -6.984 -7.454 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.668 -4.640 -6.017 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.336 -4.453 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.853 -5.902 -7.973 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.786 -4.150 -7.987 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.744 -7.109 -9.512 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.920 -6.367 -10.888 1.00 0.00 H new ATOM 124 N HIS A 11 -2.401 -7.006 -5.979 1.00 0.00 N ATOM 125 CA HIS A 11 -1.196 -6.996 -5.157 1.00 0.00 C ATOM 126 C HIS A 11 -0.220 -5.925 -5.636 1.00 0.00 C ATOM 127 O HIS A 11 0.207 -5.932 -6.791 1.00 0.00 O ATOM 128 CB HIS A 11 -0.521 -8.368 -5.186 1.00 0.00 C ATOM 129 CG HIS A 11 -1.474 -9.508 -4.994 1.00 0.00 C ATOM 130 ND1 HIS A 11 -2.335 -9.596 -3.921 1.00 0.00 N ATOM 131 CD2 HIS A 11 -1.699 -10.610 -5.747 1.00 0.00 C ATOM 132 CE1 HIS A 11 -3.047 -10.704 -4.021 1.00 0.00 C ATOM 133 NE2 HIS A 11 -2.681 -11.337 -5.120 1.00 0.00 N ATOM 0 H HIS A 11 -2.307 -7.513 -6.859 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.487 -6.765 -4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.007 -8.491 -6.139 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.240 -8.406 -4.407 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.410 -8.912 -3.168 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.200 -10.869 -6.669 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.801 -11.036 -3.322 1.00 0.00 H new ATOM 141 N CYS A 12 0.129 -5.007 -4.741 1.00 0.00 N ATOM 142 CA CYS A 12 1.054 -3.929 -5.072 1.00 0.00 C ATOM 143 C CYS A 12 2.264 -4.464 -5.832 1.00 0.00 C ATOM 144 O CYS A 12 2.518 -5.669 -5.845 1.00 0.00 O ATOM 145 CB CYS A 12 1.512 -3.214 -3.800 1.00 0.00 C ATOM 146 SG CYS A 12 1.941 -1.460 -4.046 1.00 0.00 S ATOM 0 H CYS A 12 -0.215 -4.988 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 12 0.531 -3.219 -5.712 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.721 -3.282 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.379 -3.736 -3.395 1.00 0.00 H new ATOM 151 N ARG A 13 3.006 -3.561 -6.463 1.00 0.00 N ATOM 152 CA ARG A 13 4.189 -3.942 -7.226 1.00 0.00 C ATOM 153 C ARG A 13 5.462 -3.478 -6.523 1.00 0.00 C ATOM 154 O ARG A 13 6.482 -4.166 -6.547 1.00 0.00 O ATOM 155 CB ARG A 13 4.126 -3.348 -8.634 1.00 0.00 C ATOM 156 CG ARG A 13 4.973 -4.098 -9.649 1.00 0.00 C ATOM 157 CD ARG A 13 4.403 -3.972 -11.053 1.00 0.00 C ATOM 158 NE ARG A 13 4.727 -5.130 -11.882 1.00 0.00 N ATOM 159 CZ ARG A 13 5.920 -5.329 -12.432 1.00 0.00 C ATOM 160 NH1 ARG A 13 6.896 -4.453 -12.241 1.00 0.00 N ATOM 161 NH2 ARG A 13 6.138 -6.407 -13.174 1.00 0.00 N ATOM 0 H ARG A 13 2.809 -2.560 -6.461 1.00 0.00 H new ATOM 0 HA ARG A 13 4.210 -5.029 -7.298 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.089 -3.343 -8.971 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.454 -2.309 -8.596 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.991 -3.710 -9.633 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.029 -5.150 -9.371 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.320 -3.859 -10.996 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.793 -3.069 -11.523 1.00 0.00 H new ATOM 0 HE ARG A 13 3.998 -5.824 -12.048 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.732 -3.623 -11.671 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.811 -4.608 -12.664 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.389 -7.084 -13.323 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.054 -6.559 -13.596 1.00 0.00 H new ATOM 175 N PHE A 14 5.393 -2.307 -5.898 1.00 0.00 N ATOM 176 CA PHE A 14 6.540 -1.750 -5.190 1.00 0.00 C ATOM 177 C PHE A 14 6.831 -2.542 -3.918 1.00 0.00 C ATOM 178 O PHE A 14 7.929 -3.070 -3.739 1.00 0.00 O ATOM 179 CB PHE A 14 6.289 -0.282 -4.844 1.00 0.00 C ATOM 180 CG PHE A 14 6.119 0.598 -6.049 1.00 0.00 C ATOM 181 CD1 PHE A 14 7.222 1.159 -6.674 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.858 0.864 -6.558 1.00 0.00 C ATOM 183 CE1 PHE A 14 7.069 1.969 -7.783 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.699 1.674 -7.667 1.00 0.00 C ATOM 185 CZ PHE A 14 5.806 2.226 -8.281 1.00 0.00 C ATOM 0 H PHE A 14 4.555 -1.726 -5.867 1.00 0.00 H new ATOM 0 HA PHE A 14 7.408 -1.818 -5.846 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.396 -0.211 -4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.122 0.090 -4.247 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.212 0.961 -6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.989 0.433 -6.083 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.936 2.401 -8.260 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.710 1.875 -8.053 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.685 2.857 -9.149 1.00 0.00 H new ATOM 195 N CYS A 15 5.839 -2.620 -3.038 1.00 0.00 N ATOM 196 CA CYS A 15 5.986 -3.345 -1.782 1.00 0.00 C ATOM 197 C CYS A 15 5.580 -4.807 -1.947 1.00 0.00 C ATOM 198 O CYS A 15 5.998 -5.671 -1.176 1.00 0.00 O ATOM 199 CB CYS A 15 5.140 -2.690 -0.688 1.00 0.00 C ATOM 200 SG CYS A 15 3.348 -2.728 -1.011 1.00 0.00 S ATOM 0 H CYS A 15 4.924 -2.190 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 15 7.036 -3.308 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.338 -3.192 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.455 -1.653 -0.572 1.00 0.00 H new ATOM 205 N LYS A 16 4.762 -5.077 -2.959 1.00 0.00 N ATOM 206 CA LYS A 16 4.299 -6.433 -3.228 1.00 0.00 C ATOM 207 C LYS A 16 3.478 -6.970 -2.060 1.00 0.00 C ATOM 208 O LYS A 16 3.691 -8.093 -1.601 1.00 0.00 O ATOM 209 CB LYS A 16 5.489 -7.357 -3.495 1.00 0.00 C ATOM 210 CG LYS A 16 6.225 -7.042 -4.787 1.00 0.00 C ATOM 211 CD LYS A 16 7.323 -6.015 -4.567 1.00 0.00 C ATOM 212 CE LYS A 16 8.329 -6.022 -5.708 1.00 0.00 C ATOM 213 NZ LYS A 16 9.363 -7.078 -5.530 1.00 0.00 N ATOM 0 H LYS A 16 4.406 -4.374 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 16 3.663 -6.404 -4.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.188 -7.286 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.137 -8.388 -3.529 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.657 -7.957 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.518 -6.667 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.882 -5.023 -4.476 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.835 -6.224 -3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.807 -6.181 -6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.813 -5.047 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.029 -7.050 -6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.879 -6.913 -4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.904 -8.011 -5.495 1.00 0.00 H new ATOM 227 N LYS A 17 2.537 -6.162 -1.583 1.00 0.00 N ATOM 228 CA LYS A 17 1.682 -6.556 -0.470 1.00 0.00 C ATOM 229 C LYS A 17 0.321 -7.030 -0.971 1.00 0.00 C ATOM 230 O LYS A 17 0.026 -6.955 -2.164 1.00 0.00 O ATOM 231 CB LYS A 17 1.500 -5.386 0.500 1.00 0.00 C ATOM 232 CG LYS A 17 2.548 -5.339 1.598 1.00 0.00 C ATOM 233 CD LYS A 17 2.617 -3.965 2.245 1.00 0.00 C ATOM 234 CE LYS A 17 3.578 -3.952 3.424 1.00 0.00 C ATOM 235 NZ LYS A 17 3.400 -2.739 4.270 1.00 0.00 N ATOM 0 H LYS A 17 2.347 -5.230 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 17 2.166 -7.381 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.531 -4.452 -0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.512 -5.452 0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.316 -6.088 2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.523 -5.596 1.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.936 -3.229 1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.623 -3.670 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.421 -4.844 4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.604 -3.992 3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.073 -2.767 5.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.574 -1.888 3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.429 -2.714 4.641 1.00 0.00 H new ATOM 249 N LYS A 18 -0.506 -7.518 -0.052 1.00 0.00 N ATOM 250 CA LYS A 18 -1.836 -8.002 -0.399 1.00 0.00 C ATOM 251 C LYS A 18 -2.911 -7.034 0.086 1.00 0.00 C ATOM 252 O LYS A 18 -2.897 -6.602 1.239 1.00 0.00 O ATOM 253 CB LYS A 18 -2.072 -9.387 0.207 1.00 0.00 C ATOM 254 CG LYS A 18 -3.053 -10.237 -0.582 1.00 0.00 C ATOM 255 CD LYS A 18 -3.385 -11.528 0.148 1.00 0.00 C ATOM 256 CE LYS A 18 -3.988 -12.560 -0.791 1.00 0.00 C ATOM 257 NZ LYS A 18 -2.979 -13.099 -1.745 1.00 0.00 N ATOM 0 H LYS A 18 -0.278 -7.588 0.940 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.897 -8.072 -1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.119 -9.913 0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.442 -9.270 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.968 -9.671 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.630 -10.469 -1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.481 -11.933 0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.084 -11.320 0.958 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.410 -13.379 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.809 -12.109 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.356 -13.050 -2.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.107 -12.535 -1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.769 -14.089 -1.505 1.00 0.00 H new ATOM 271 N TYR A 19 -3.842 -6.698 -0.801 1.00 0.00 N ATOM 272 CA TYR A 19 -4.923 -5.781 -0.463 1.00 0.00 C ATOM 273 C TYR A 19 -6.278 -6.375 -0.836 1.00 0.00 C ATOM 274 O TYR A 19 -6.394 -7.126 -1.804 1.00 0.00 O ATOM 275 CB TYR A 19 -4.727 -4.442 -1.176 1.00 0.00 C ATOM 276 CG TYR A 19 -3.636 -3.588 -0.571 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.311 -4.009 -0.579 1.00 0.00 C ATOM 278 CD2 TYR A 19 -3.929 -2.359 0.007 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.312 -3.232 -0.027 1.00 0.00 C ATOM 280 CE2 TYR A 19 -2.935 -1.575 0.561 1.00 0.00 C ATOM 281 CZ TYR A 19 -1.629 -2.016 0.542 1.00 0.00 C ATOM 282 OH TYR A 19 -0.635 -1.238 1.092 1.00 0.00 O ATOM 0 H TYR A 19 -3.869 -7.047 -1.759 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.902 -5.617 0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.492 -4.629 -2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.665 -3.887 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.059 -4.960 -1.025 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.951 -2.010 0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.288 -3.574 -0.041 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.180 -0.622 1.006 1.00 0.00 H new ATOM 0 HH TYR A 19 0.228 -1.693 0.995 1.00 0.00 H new ATOM 292 N SER A 20 -7.302 -6.031 -0.061 1.00 0.00 N ATOM 293 CA SER A 20 -8.649 -6.531 -0.306 1.00 0.00 C ATOM 294 C SER A 20 -9.220 -5.945 -1.594 1.00 0.00 C ATOM 295 O SER A 20 -9.553 -6.676 -2.527 1.00 0.00 O ATOM 296 CB SER A 20 -9.565 -6.192 0.871 1.00 0.00 C ATOM 297 OG SER A 20 -9.178 -6.899 2.037 1.00 0.00 O ATOM 0 H SER A 20 -7.224 -5.407 0.742 1.00 0.00 H new ATOM 0 HA SER A 20 -8.593 -7.614 -0.413 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.533 -5.120 1.064 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.596 -6.439 0.617 1.00 0.00 H new ATOM 0 HG SER A 20 -9.777 -6.664 2.776 1.00 0.00 H new ATOM 303 N ASP A 21 -9.328 -4.622 -1.637 1.00 0.00 N ATOM 304 CA ASP A 21 -9.858 -3.936 -2.810 1.00 0.00 C ATOM 305 C ASP A 21 -8.757 -3.164 -3.530 1.00 0.00 C ATOM 306 O ASP A 21 -7.606 -3.148 -3.093 1.00 0.00 O ATOM 307 CB ASP A 21 -10.984 -2.984 -2.405 1.00 0.00 C ATOM 308 CG ASP A 21 -12.341 -3.661 -2.402 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.502 -4.661 -1.672 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.241 -3.191 -3.129 1.00 0.00 O ATOM 0 H ASP A 21 -9.056 -4.003 -0.873 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.256 -4.688 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.778 -2.584 -1.412 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.005 -2.138 -3.091 1.00 0.00 H new ATOM 315 N VAL A 22 -9.118 -2.525 -4.639 1.00 0.00 N ATOM 316 CA VAL A 22 -8.161 -1.750 -5.420 1.00 0.00 C ATOM 317 C VAL A 22 -8.140 -0.292 -4.976 1.00 0.00 C ATOM 318 O VAL A 22 -7.077 0.318 -4.858 1.00 0.00 O ATOM 319 CB VAL A 22 -8.484 -1.813 -6.925 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.634 -0.876 -7.263 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.251 -1.475 -7.749 1.00 0.00 C ATOM 0 H VAL A 22 -10.066 -2.529 -5.016 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.180 -2.192 -5.247 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.790 -2.830 -7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.849 -0.933 -8.330 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.519 -1.168 -6.699 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.359 0.146 -7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.497 -1.524 -8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.913 -0.469 -7.502 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.458 -2.189 -7.527 1.00 0.00 H new ATOM 331 N LYS A 23 -9.323 0.263 -4.731 1.00 0.00 N ATOM 332 CA LYS A 23 -9.443 1.649 -4.298 1.00 0.00 C ATOM 333 C LYS A 23 -8.465 1.953 -3.167 1.00 0.00 C ATOM 334 O LYS A 23 -7.822 3.001 -3.154 1.00 0.00 O ATOM 335 CB LYS A 23 -10.874 1.941 -3.841 1.00 0.00 C ATOM 336 CG LYS A 23 -11.779 2.436 -4.956 1.00 0.00 C ATOM 337 CD LYS A 23 -12.205 1.302 -5.873 1.00 0.00 C ATOM 338 CE LYS A 23 -13.254 0.418 -5.217 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.319 -0.929 -5.849 1.00 0.00 N ATOM 0 H LYS A 23 -10.212 -0.227 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.201 2.290 -5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.302 1.035 -3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.848 2.687 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.662 2.909 -4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.259 3.199 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.603 1.713 -6.801 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.335 0.701 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.027 0.311 -4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.230 0.899 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.102 -1.471 -5.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.477 -0.825 -6.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.424 -1.432 -5.686 1.00 0.00 H new ATOM 353 N ASN A 24 -8.358 1.027 -2.219 1.00 0.00 N ATOM 354 CA ASN A 24 -7.458 1.195 -1.084 1.00 0.00 C ATOM 355 C ASN A 24 -6.001 1.133 -1.531 1.00 0.00 C ATOM 356 O ASN A 24 -5.165 1.912 -1.071 1.00 0.00 O ATOM 357 CB ASN A 24 -7.726 0.119 -0.030 1.00 0.00 C ATOM 358 CG ASN A 24 -8.875 0.483 0.890 1.00 0.00 C ATOM 359 OD1 ASN A 24 -8.684 0.691 2.088 1.00 0.00 O ATOM 360 ND2 ASN A 24 -10.077 0.562 0.332 1.00 0.00 N ATOM 0 H ASN A 24 -8.883 0.153 -2.215 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.644 2.176 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.948 -0.825 -0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.825 -0.037 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.888 0.803 0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.189 0.381 -0.666 1.00 0.00 H new ATOM 367 N LEU A 25 -5.704 0.203 -2.432 1.00 0.00 N ATOM 368 CA LEU A 25 -4.347 0.040 -2.944 1.00 0.00 C ATOM 369 C LEU A 25 -3.836 1.340 -3.557 1.00 0.00 C ATOM 370 O LEU A 25 -2.798 1.863 -3.149 1.00 0.00 O ATOM 371 CB LEU A 25 -4.306 -1.080 -3.986 1.00 0.00 C ATOM 372 CG LEU A 25 -2.965 -1.291 -4.691 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.929 -1.831 -3.717 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.128 -2.232 -5.875 1.00 0.00 C ATOM 0 H LEU A 25 -6.384 -0.449 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.699 -0.225 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.589 -2.013 -3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.063 -0.873 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.616 -0.328 -5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.982 -1.975 -4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.792 -1.121 -2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.270 -2.785 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.164 -2.371 -6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.500 -3.195 -5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.837 -1.805 -6.584 1.00 0.00 H new ATOM 386 N ILE A 26 -4.571 1.856 -4.535 1.00 0.00 N ATOM 387 CA ILE A 26 -4.194 3.096 -5.201 1.00 0.00 C ATOM 388 C ILE A 26 -3.715 4.137 -4.195 1.00 0.00 C ATOM 389 O ILE A 26 -2.593 4.635 -4.286 1.00 0.00 O ATOM 390 CB ILE A 26 -5.367 3.681 -6.009 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.794 2.706 -7.108 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.980 5.026 -6.607 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.194 2.954 -7.625 1.00 0.00 C ATOM 0 H ILE A 26 -5.432 1.434 -4.884 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.380 2.852 -5.883 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.211 3.834 -5.337 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.091 2.776 -7.938 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.732 1.688 -6.723 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.819 5.427 -7.175 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.720 5.719 -5.807 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.123 4.897 -7.268 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.429 2.226 -8.401 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.907 2.855 -6.807 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.256 3.960 -8.040 1.00 0.00 H new ATOM 405 N LYS A 27 -4.573 4.460 -3.233 1.00 0.00 N ATOM 406 CA LYS A 27 -4.238 5.440 -2.206 1.00 0.00 C ATOM 407 C LYS A 27 -2.895 5.114 -1.561 1.00 0.00 C ATOM 408 O LYS A 27 -2.073 6.002 -1.334 1.00 0.00 O ATOM 409 CB LYS A 27 -5.332 5.482 -1.136 1.00 0.00 C ATOM 410 CG LYS A 27 -5.345 6.768 -0.329 1.00 0.00 C ATOM 411 CD LYS A 27 -6.653 6.940 0.425 1.00 0.00 C ATOM 412 CE LYS A 27 -6.771 8.333 1.025 1.00 0.00 C ATOM 413 NZ LYS A 27 -8.182 8.678 1.353 1.00 0.00 N ATOM 0 H LYS A 27 -5.506 4.057 -3.143 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.165 6.418 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.302 5.354 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.198 4.639 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.515 6.764 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.193 7.618 -0.995 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.490 6.761 -0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.718 6.194 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.163 8.392 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.372 9.066 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.220 9.635 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.757 8.647 0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.555 7.994 2.042 1.00 0.00 H new ATOM 427 N HIS A 28 -2.678 3.836 -1.269 1.00 0.00 N ATOM 428 CA HIS A 28 -1.432 3.393 -0.652 1.00 0.00 C ATOM 429 C HIS A 28 -0.242 3.683 -1.562 1.00 0.00 C ATOM 430 O HIS A 28 0.745 4.283 -1.136 1.00 0.00 O ATOM 431 CB HIS A 28 -1.497 1.898 -0.339 1.00 0.00 C ATOM 432 CG HIS A 28 -0.155 1.233 -0.311 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.662 1.232 0.800 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.511 0.544 -1.267 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.773 0.572 0.526 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.707 0.144 -0.722 1.00 0.00 N ATOM 0 H HIS A 28 -3.348 3.089 -1.449 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.299 3.946 0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.983 1.758 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.122 1.406 -1.084 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.443 1.672 1.694 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.166 0.346 -2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.596 0.410 1.207 1.00 0.00 H new ATOM 444 N ILE A 29 -0.343 3.253 -2.816 1.00 0.00 N ATOM 445 CA ILE A 29 0.724 3.467 -3.785 1.00 0.00 C ATOM 446 C ILE A 29 1.360 4.842 -3.607 1.00 0.00 C ATOM 447 O ILE A 29 2.578 4.960 -3.468 1.00 0.00 O ATOM 448 CB ILE A 29 0.208 3.335 -5.230 1.00 0.00 C ATOM 449 CG1 ILE A 29 -0.005 1.863 -5.586 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.181 3.986 -6.201 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.873 1.656 -6.808 1.00 0.00 C ATOM 0 H ILE A 29 -1.153 2.754 -3.184 1.00 0.00 H new ATOM 0 HA ILE A 29 1.473 2.696 -3.605 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.750 3.849 -5.307 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.965 1.395 -5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.461 1.354 -4.736 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.803 3.885 -7.218 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.286 5.043 -5.957 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.152 3.498 -6.125 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.981 0.589 -7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.856 2.095 -6.635 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.408 2.135 -7.670 1.00 0.00 H new ATOM 463 N ARG A 30 0.528 5.878 -3.612 1.00 0.00 N ATOM 464 CA ARG A 30 1.009 7.245 -3.451 1.00 0.00 C ATOM 465 C ARG A 30 1.498 7.484 -2.025 1.00 0.00 C ATOM 466 O ARG A 30 2.532 8.118 -1.812 1.00 0.00 O ATOM 467 CB ARG A 30 -0.099 8.241 -3.795 1.00 0.00 C ATOM 468 CG ARG A 30 -0.255 8.488 -5.287 1.00 0.00 C ATOM 469 CD ARG A 30 -1.526 9.263 -5.594 1.00 0.00 C ATOM 470 NE ARG A 30 -1.338 10.704 -5.447 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.440 11.344 -4.287 1.00 0.00 C ATOM 472 NH1 ARG A 30 -1.726 10.674 -3.179 1.00 0.00 N ATOM 473 NH2 ARG A 30 -1.254 12.657 -4.234 1.00 0.00 N ATOM 0 H ARG A 30 -0.482 5.797 -3.726 1.00 0.00 H new ATOM 0 HA ARG A 30 1.846 7.393 -4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.044 7.872 -3.396 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.109 9.189 -3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.608 9.041 -5.657 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.273 7.534 -5.815 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.849 9.042 -6.611 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.322 8.932 -4.928 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.116 11.249 -6.280 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.868 9.665 -3.216 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.804 11.168 -2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.033 13.175 -5.084 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.332 13.148 -3.343 1.00 0.00 H new ATOM 487 N ASP A 31 0.749 6.975 -1.054 1.00 0.00 N ATOM 488 CA ASP A 31 1.106 7.133 0.350 1.00 0.00 C ATOM 489 C ASP A 31 2.584 6.826 0.573 1.00 0.00 C ATOM 490 O ASP A 31 3.328 7.656 1.095 1.00 0.00 O ATOM 491 CB ASP A 31 0.246 6.218 1.224 1.00 0.00 C ATOM 492 CG ASP A 31 -1.122 6.808 1.507 1.00 0.00 C ATOM 493 OD1 ASP A 31 -1.714 7.404 0.584 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.600 6.674 2.653 1.00 0.00 O ATOM 0 H ASP A 31 -0.110 6.449 -1.214 1.00 0.00 H new ATOM 0 HA ASP A 31 0.922 8.170 0.631 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.128 5.254 0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.761 6.032 2.167 1.00 0.00 H new ATOM 499 N MET A 32 3.001 5.629 0.174 1.00 0.00 N ATOM 500 CA MET A 32 4.390 5.213 0.330 1.00 0.00 C ATOM 501 C MET A 32 5.156 5.373 -0.980 1.00 0.00 C ATOM 502 O MET A 32 6.246 5.944 -1.007 1.00 0.00 O ATOM 503 CB MET A 32 4.460 3.759 0.801 1.00 0.00 C ATOM 504 CG MET A 32 4.001 3.563 2.237 1.00 0.00 C ATOM 505 SD MET A 32 4.920 4.584 3.406 1.00 0.00 S ATOM 506 CE MET A 32 6.101 3.395 4.038 1.00 0.00 C ATOM 0 H MET A 32 2.397 4.930 -0.260 1.00 0.00 H new ATOM 0 HA MET A 32 4.852 5.853 1.081 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.846 3.143 0.144 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.486 3.403 0.704 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.939 3.799 2.310 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.114 2.514 2.510 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.744 3.877 4.775 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.569 2.567 4.507 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.710 3.016 3.218 1.00 0.00 H new ATOM 516 N HIS A 33 4.578 4.864 -2.064 1.00 0.00 N ATOM 517 CA HIS A 33 5.207 4.951 -3.377 1.00 0.00 C ATOM 518 C HIS A 33 4.712 6.179 -4.136 1.00 0.00 C ATOM 519 O HIS A 33 4.156 6.063 -5.229 1.00 0.00 O ATOM 520 CB HIS A 33 4.920 3.686 -4.187 1.00 0.00 C ATOM 521 CG HIS A 33 4.778 2.456 -3.346 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.675 2.112 -2.357 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.833 1.486 -3.349 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.290 0.983 -1.789 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.175 0.582 -2.373 1.00 0.00 N ATOM 0 H HIS A 33 3.676 4.388 -2.059 1.00 0.00 H new ATOM 0 HA HIS A 33 6.283 5.045 -3.232 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.005 3.832 -4.761 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.726 3.534 -4.905 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.506 2.646 -2.103 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.971 1.433 -3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.800 0.474 -0.984 1.00 0.00 H new ATOM 533 N ASP A 34 4.916 7.353 -3.550 1.00 0.00 N ATOM 534 CA ASP A 34 4.491 8.602 -4.171 1.00 0.00 C ATOM 535 C ASP A 34 5.343 8.917 -5.396 1.00 0.00 C ATOM 536 O ASP A 34 6.573 8.859 -5.359 1.00 0.00 O ATOM 537 CB ASP A 34 4.577 9.751 -3.165 1.00 0.00 C ATOM 538 CG ASP A 34 4.869 11.082 -3.831 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.317 11.332 -4.923 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.649 11.873 -3.260 1.00 0.00 O ATOM 0 H ASP A 34 5.373 7.466 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 34 3.456 8.486 -4.491 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.638 9.821 -2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.357 9.534 -2.435 1.00 0.00 H new ATOM 545 N PRO A 35 4.677 9.257 -6.509 1.00 0.00 N ATOM 546 CA PRO A 35 5.353 9.587 -7.767 1.00 0.00 C ATOM 547 C PRO A 35 6.101 10.914 -7.692 1.00 0.00 C ATOM 548 O PRO A 35 5.518 11.977 -7.901 1.00 0.00 O ATOM 549 CB PRO A 35 4.204 9.678 -8.775 1.00 0.00 C ATOM 550 CG PRO A 35 3.007 10.018 -7.955 1.00 0.00 C ATOM 551 CD PRO A 35 3.211 9.346 -6.625 1.00 0.00 C ATOM 0 HA PRO A 35 6.110 8.848 -8.029 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.398 10.442 -9.528 1.00 0.00 H new ATOM 0 HB3 PRO A 35 4.066 8.735 -9.305 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.909 11.097 -7.836 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.093 9.666 -8.434 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.778 9.927 -5.811 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.745 8.361 -6.597 1.00 0.00 H new ATOM 559 N GLN A 36 7.394 10.843 -7.394 1.00 0.00 N ATOM 560 CA GLN A 36 8.221 12.039 -7.292 1.00 0.00 C ATOM 561 C GLN A 36 9.224 12.107 -8.438 1.00 0.00 C ATOM 562 O GLN A 36 10.251 11.428 -8.419 1.00 0.00 O ATOM 563 CB GLN A 36 8.958 12.062 -5.952 1.00 0.00 C ATOM 564 CG GLN A 36 9.815 13.301 -5.750 1.00 0.00 C ATOM 565 CD GLN A 36 9.010 14.498 -5.283 1.00 0.00 C ATOM 566 OE1 GLN A 36 8.224 15.072 -6.186 1.00 0.00 O flip ATOM 567 NE2 GLN A 36 9.094 14.902 -4.123 1.00 0.00 N flip ATOM 0 H GLN A 36 7.891 9.970 -7.219 1.00 0.00 H new ATOM 0 HA GLN A 36 7.567 12.909 -7.354 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.228 11.999 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.590 11.177 -5.879 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.594 13.084 -5.019 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.316 13.548 -6.686 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.711 14.430 -3.462 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.546 15.708 -3.823 1.00 0.00 H new ATOM 576 N ASP A 37 8.920 12.930 -9.436 1.00 0.00 N ATOM 577 CA ASP A 37 9.795 13.088 -10.591 1.00 0.00 C ATOM 578 C ASP A 37 10.269 14.532 -10.722 1.00 0.00 C ATOM 579 O ASP A 37 9.482 15.447 -10.483 1.00 0.00 O ATOM 580 CB ASP A 37 9.072 12.658 -11.868 1.00 0.00 C ATOM 581 CG ASP A 37 7.613 13.071 -11.874 1.00 0.00 C ATOM 582 OD1 ASP A 37 7.340 14.284 -11.985 1.00 0.00 O ATOM 583 OD2 ASP A 37 6.743 12.180 -11.766 1.00 0.00 O ATOM 0 H ASP A 37 8.073 13.498 -9.468 1.00 0.00 H new ATOM 0 HA ASP A 37 10.667 12.451 -10.444 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.574 13.095 -12.731 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.141 11.575 -11.974 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.731 -0.716 -2.102 1.00 0.00 ZN