USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 294 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0341 (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 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0.783 (180deg=0.629) USER MOD Single : A 10 GLN : amide:sc= -0.339 K(o=-0.34,f=-1.1) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.024) 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc=0.000253 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00322 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.07 (180deg=0.974) USER MOD Single : A 24 ASN : amide:sc= 1.23 K(o=1.2,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -172:sc= 0 (180deg=-0.0692) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.468 -15.034 -14.338 1.00 0.00 N ATOM 2 CA GLY A 1 -10.066 -14.009 -13.454 1.00 0.00 C ATOM 3 C GLY A 1 -9.150 -12.804 -13.294 1.00 0.00 C ATOM 4 O GLY A 1 -7.928 -12.944 -13.315 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.604 -15.976 -13.919 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.928 -15.000 -15.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.451 -14.847 -14.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.023 -13.687 -13.864 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.269 -14.445 -12.476 1.00 0.00 H new ATOM 10 N SER A 2 -9.732 -11.613 -13.121 1.00 0.00 N ATOM 11 CA SER A 2 -9.032 -10.313 -13.026 1.00 0.00 C ATOM 12 C SER A 2 -8.740 -9.839 -11.586 1.00 0.00 C ATOM 13 O SER A 2 -8.270 -8.716 -11.384 1.00 0.00 O ATOM 14 CB SER A 2 -9.831 -9.257 -13.805 1.00 0.00 C ATOM 15 OG SER A 2 -11.159 -9.165 -13.305 1.00 0.00 O ATOM 0 H SER A 2 -10.744 -11.517 -13.039 1.00 0.00 H new ATOM 0 HA SER A 2 -8.046 -10.455 -13.469 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.338 -8.288 -13.725 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.852 -9.517 -14.863 1.00 0.00 H new ATOM 0 HG SER A 2 -11.653 -8.487 -13.811 1.00 0.00 H new ATOM 21 N SER A 3 -9.001 -10.685 -10.586 1.00 0.00 N ATOM 22 CA SER A 3 -8.844 -10.419 -9.144 1.00 0.00 C ATOM 23 C SER A 3 -7.963 -11.473 -8.445 1.00 0.00 C ATOM 24 O SER A 3 -7.515 -12.440 -9.072 1.00 0.00 O ATOM 25 CB SER A 3 -10.238 -10.337 -8.501 1.00 0.00 C ATOM 26 OG SER A 3 -10.936 -11.568 -8.640 1.00 0.00 O ATOM 0 H SER A 3 -9.347 -11.628 -10.765 1.00 0.00 H new ATOM 0 HA SER A 3 -8.326 -9.468 -9.020 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.141 -10.087 -7.444 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.811 -9.535 -8.967 1.00 0.00 H new ATOM 0 HG SER A 3 -11.819 -11.492 -8.222 1.00 0.00 H new ATOM 32 N GLY A 4 -7.687 -11.294 -7.146 1.00 0.00 N ATOM 33 CA GLY A 4 -6.910 -12.236 -6.328 1.00 0.00 C ATOM 34 C GLY A 4 -5.440 -12.311 -6.758 1.00 0.00 C ATOM 35 O GLY A 4 -4.651 -11.411 -6.459 1.00 0.00 O ATOM 0 H GLY A 4 -8.003 -10.476 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.965 -11.935 -5.282 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.357 -13.228 -6.398 1.00 0.00 H new ATOM 39 N SER A 5 -5.078 -13.372 -7.486 1.00 0.00 N ATOM 40 CA SER A 5 -3.758 -13.540 -8.122 1.00 0.00 C ATOM 41 C SER A 5 -3.509 -12.568 -9.293 1.00 0.00 C ATOM 42 O SER A 5 -2.371 -12.426 -9.744 1.00 0.00 O ATOM 43 CB SER A 5 -3.599 -14.983 -8.626 1.00 0.00 C ATOM 44 OG SER A 5 -3.798 -15.914 -7.570 1.00 0.00 O ATOM 0 H SER A 5 -5.705 -14.158 -7.656 1.00 0.00 H new ATOM 0 HA SER A 5 -3.020 -13.312 -7.353 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.315 -15.174 -9.425 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.604 -15.116 -9.051 1.00 0.00 H new ATOM 0 HG SER A 5 -3.694 -16.826 -7.914 1.00 0.00 H new ATOM 50 N SER A 6 -4.557 -11.893 -9.783 1.00 0.00 N ATOM 51 CA SER A 6 -4.517 -10.860 -10.831 1.00 0.00 C ATOM 52 C SER A 6 -5.050 -9.505 -10.327 1.00 0.00 C ATOM 53 O SER A 6 -5.655 -9.420 -9.250 1.00 0.00 O ATOM 54 CB SER A 6 -5.309 -11.359 -12.047 1.00 0.00 C ATOM 55 OG SER A 6 -5.070 -10.545 -13.186 1.00 0.00 O ATOM 0 H SER A 6 -5.504 -12.060 -9.443 1.00 0.00 H new ATOM 0 HA SER A 6 -3.480 -10.688 -11.119 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.030 -12.389 -12.268 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.374 -11.360 -11.815 1.00 0.00 H new ATOM 0 HG SER A 6 -5.586 -10.887 -13.946 1.00 0.00 H new ATOM 61 N GLY A 7 -4.829 -8.437 -11.097 1.00 0.00 N ATOM 62 CA GLY A 7 -5.240 -7.064 -10.773 1.00 0.00 C ATOM 63 C GLY A 7 -4.341 -6.350 -9.751 1.00 0.00 C ATOM 64 O GLY A 7 -3.269 -6.838 -9.377 1.00 0.00 O ATOM 0 H GLY A 7 -4.344 -8.503 -11.992 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.259 -6.478 -11.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.259 -7.085 -10.388 1.00 0.00 H new ATOM 68 N ILE A 8 -4.777 -5.166 -9.311 1.00 0.00 N ATOM 69 CA ILE A 8 -4.064 -4.311 -8.343 1.00 0.00 C ATOM 70 C ILE A 8 -4.098 -4.904 -6.922 1.00 0.00 C ATOM 71 O ILE A 8 -5.140 -5.381 -6.462 1.00 0.00 O ATOM 72 CB ILE A 8 -4.578 -2.849 -8.440 1.00 0.00 C ATOM 73 CG1 ILE A 8 -3.761 -1.849 -7.585 1.00 0.00 C ATOM 74 CG2 ILE A 8 -6.096 -2.709 -8.208 1.00 0.00 C ATOM 75 CD1 ILE A 8 -4.241 -1.604 -6.143 1.00 0.00 C ATOM 0 H ILE A 8 -5.659 -4.760 -9.624 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.005 -4.282 -8.601 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.407 -2.570 -9.480 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.731 -2.203 -7.543 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.748 -0.891 -8.105 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.382 -1.660 -8.291 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.634 -3.292 -8.956 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.347 -3.076 -7.213 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.582 -0.885 -5.657 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.258 -1.211 -6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.224 -2.543 -5.589 1.00 0.00 H new ATOM 87 N LYS A 9 -2.952 -4.869 -6.224 1.00 0.00 N ATOM 88 CA LYS A 9 -2.772 -5.377 -4.850 1.00 0.00 C ATOM 89 C LYS A 9 -2.638 -4.250 -3.820 1.00 0.00 C ATOM 90 O LYS A 9 -2.067 -3.199 -4.110 1.00 0.00 O ATOM 91 CB LYS A 9 -1.590 -6.371 -4.799 1.00 0.00 C ATOM 92 CG LYS A 9 -0.199 -5.724 -4.957 1.00 0.00 C ATOM 93 CD LYS A 9 0.910 -6.785 -5.022 1.00 0.00 C ATOM 94 CE LYS A 9 2.300 -6.162 -5.218 1.00 0.00 C ATOM 95 NZ LYS A 9 2.869 -5.605 -3.961 1.00 0.00 N ATOM 0 H LYS A 9 -2.095 -4.474 -6.611 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.676 -5.917 -4.570 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.622 -6.905 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.722 -7.113 -5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.179 -5.119 -5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.012 -5.051 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.903 -7.372 -4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.704 -7.474 -5.841 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.978 -6.918 -5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.235 -5.370 -5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.650 -4.957 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.130 -5.087 -3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.226 -6.381 -3.368 1.00 0.00 H new ATOM 109 N GLN A 10 -3.099 -4.506 -2.594 1.00 0.00 N ATOM 110 CA GLN A 10 -2.972 -3.605 -1.436 1.00 0.00 C ATOM 111 C GLN A 10 -1.874 -4.071 -0.450 1.00 0.00 C ATOM 112 O GLN A 10 -1.925 -3.792 0.749 1.00 0.00 O ATOM 113 CB GLN A 10 -4.341 -3.354 -0.774 1.00 0.00 C ATOM 114 CG GLN A 10 -5.401 -2.752 -1.720 1.00 0.00 C ATOM 115 CD GLN A 10 -6.072 -3.750 -2.670 1.00 0.00 C ATOM 116 OE1 GLN A 10 -6.035 -4.964 -2.504 1.00 0.00 O ATOM 117 NE2 GLN A 10 -6.721 -3.280 -3.713 1.00 0.00 N ATOM 0 H GLN A 10 -3.587 -5.373 -2.368 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.630 -2.636 -1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.718 -4.296 -0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.204 -2.683 0.074 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.173 -2.274 -1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.931 -1.969 -2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.767 -2.274 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.178 -3.922 -4.361 1.00 0.00 H new ATOM 126 N HIS A 11 -0.873 -4.789 -0.972 1.00 0.00 N ATOM 127 CA HIS A 11 0.338 -5.214 -0.264 1.00 0.00 C ATOM 128 C HIS A 11 1.555 -4.387 -0.712 1.00 0.00 C ATOM 129 O HIS A 11 1.684 -4.060 -1.897 1.00 0.00 O ATOM 130 CB HIS A 11 0.590 -6.710 -0.501 1.00 0.00 C ATOM 131 CG HIS A 11 -0.492 -7.629 0.009 1.00 0.00 C ATOM 132 ND1 HIS A 11 -1.551 -8.133 -0.713 1.00 0.00 N ATOM 133 CD2 HIS A 11 -0.548 -8.200 1.253 1.00 0.00 C ATOM 134 CE1 HIS A 11 -2.233 -8.979 0.075 1.00 0.00 C ATOM 135 NE2 HIS A 11 -1.659 -9.054 1.288 1.00 0.00 N ATOM 0 H HIS A 11 -0.886 -5.103 -1.942 1.00 0.00 H new ATOM 0 HA HIS A 11 0.190 -5.046 0.803 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.713 -6.877 -1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.532 -6.984 -0.026 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.143 -8.023 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.117 -9.522 -0.223 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.970 -9.620 2.077 1.00 0.00 H new ATOM 143 N CYS A 12 2.466 -4.101 0.219 1.00 0.00 N ATOM 144 CA CYS A 12 3.680 -3.310 0.015 1.00 0.00 C ATOM 145 C CYS A 12 4.636 -3.892 -1.048 1.00 0.00 C ATOM 146 O CYS A 12 4.649 -5.094 -1.339 1.00 0.00 O ATOM 147 CB CYS A 12 4.321 -3.129 1.398 1.00 0.00 C ATOM 148 SG CYS A 12 5.830 -2.110 1.338 1.00 0.00 S ATOM 0 H CYS A 12 2.373 -4.430 1.180 1.00 0.00 H new ATOM 0 HA CYS A 12 3.428 -2.339 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.600 -2.666 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.563 -4.107 1.814 1.00 0.00 H new ATOM 153 N ARG A 13 5.440 -3.000 -1.631 1.00 0.00 N ATOM 154 CA ARG A 13 6.479 -3.282 -2.635 1.00 0.00 C ATOM 155 C ARG A 13 7.810 -3.719 -2.003 1.00 0.00 C ATOM 156 O ARG A 13 8.592 -4.410 -2.656 1.00 0.00 O ATOM 157 CB ARG A 13 6.619 -2.019 -3.510 1.00 0.00 C ATOM 158 CG ARG A 13 7.649 -2.138 -4.647 1.00 0.00 C ATOM 159 CD ARG A 13 7.698 -0.879 -5.523 1.00 0.00 C ATOM 160 NE ARG A 13 6.466 -0.695 -6.316 1.00 0.00 N ATOM 161 CZ ARG A 13 6.158 0.356 -7.058 1.00 0.00 C ATOM 162 NH1 ARG A 13 6.953 1.383 -7.173 1.00 0.00 N ATOM 163 NH2 ARG A 13 5.032 0.394 -7.710 1.00 0.00 N ATOM 0 H ARG A 13 5.384 -2.007 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 13 6.185 -4.132 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.647 -1.783 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.897 -1.180 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.636 -2.321 -4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.404 -3.000 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.853 -0.005 -4.890 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.554 -0.941 -6.196 1.00 0.00 H new ATOM 0 HE ARG A 13 5.785 -1.454 -6.289 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.847 1.394 -6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.681 2.176 -7.755 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.381 -0.389 -7.650 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.800 1.207 -8.280 1.00 0.00 H new ATOM 177 N PHE A 14 8.058 -3.347 -0.743 1.00 0.00 N ATOM 178 CA PHE A 14 9.368 -3.492 -0.084 1.00 0.00 C ATOM 179 C PHE A 14 9.364 -4.379 1.177 1.00 0.00 C ATOM 180 O PHE A 14 10.402 -4.960 1.502 1.00 0.00 O ATOM 181 CB PHE A 14 9.903 -2.090 0.237 1.00 0.00 C ATOM 182 CG PHE A 14 10.014 -1.162 -0.960 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.135 -1.235 -1.808 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.996 -0.227 -1.233 1.00 0.00 C ATOM 185 CE1 PHE A 14 11.243 -0.373 -2.916 1.00 0.00 C ATOM 186 CE2 PHE A 14 9.105 0.637 -2.337 1.00 0.00 C ATOM 187 CZ PHE A 14 10.230 0.564 -3.177 1.00 0.00 C ATOM 0 H PHE A 14 7.348 -2.931 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 14 10.021 -4.017 -0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.250 -1.628 0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.887 -2.188 0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.915 -1.955 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.129 -0.174 -0.592 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.104 -0.432 -3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.325 1.356 -2.540 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.315 1.229 -4.024 1.00 0.00 H new ATOM 197 N CYS A 15 8.221 -4.514 1.867 1.00 0.00 N ATOM 198 CA CYS A 15 8.052 -5.382 3.050 1.00 0.00 C ATOM 199 C CYS A 15 6.818 -6.315 2.990 1.00 0.00 C ATOM 200 O CYS A 15 6.589 -7.108 3.909 1.00 0.00 O ATOM 201 CB CYS A 15 8.125 -4.527 4.329 1.00 0.00 C ATOM 202 SG CYS A 15 6.696 -3.429 4.526 1.00 0.00 S ATOM 0 H CYS A 15 7.369 -4.014 1.615 1.00 0.00 H new ATOM 0 HA CYS A 15 8.882 -6.088 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.194 -5.184 5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.036 -3.929 4.309 1.00 0.00 H new ATOM 207 N LYS A 16 6.047 -6.253 1.892 1.00 0.00 N ATOM 208 CA LYS A 16 4.853 -7.071 1.579 1.00 0.00 C ATOM 209 C LYS A 16 3.706 -7.035 2.611 1.00 0.00 C ATOM 210 O LYS A 16 2.748 -7.800 2.478 1.00 0.00 O ATOM 211 CB LYS A 16 5.274 -8.502 1.182 1.00 0.00 C ATOM 212 CG LYS A 16 6.239 -8.522 -0.018 1.00 0.00 C ATOM 213 CD LYS A 16 6.602 -9.963 -0.402 1.00 0.00 C ATOM 214 CE LYS A 16 7.568 -9.964 -1.594 1.00 0.00 C ATOM 215 NZ LYS A 16 7.950 -11.348 -1.984 1.00 0.00 N ATOM 0 H LYS A 16 6.251 -5.587 1.147 1.00 0.00 H new ATOM 0 HA LYS A 16 4.390 -6.586 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.750 -8.987 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.385 -9.084 0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.779 -8.019 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.144 -7.968 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.060 -10.470 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.699 -10.518 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.102 -9.461 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.463 -9.396 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.603 -11.313 -2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.416 -11.818 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.098 -11.881 -2.251 1.00 0.00 H new ATOM 229 N LYS A 17 3.743 -6.130 3.598 1.00 0.00 N ATOM 230 CA LYS A 17 2.648 -5.899 4.562 1.00 0.00 C ATOM 231 C LYS A 17 1.389 -5.362 3.872 1.00 0.00 C ATOM 232 O LYS A 17 1.484 -4.661 2.862 1.00 0.00 O ATOM 233 CB LYS A 17 3.097 -4.934 5.668 1.00 0.00 C ATOM 234 CG LYS A 17 4.242 -5.508 6.519 1.00 0.00 C ATOM 235 CD LYS A 17 4.664 -4.525 7.619 1.00 0.00 C ATOM 236 CE LYS A 17 5.870 -5.092 8.376 1.00 0.00 C ATOM 237 NZ LYS A 17 6.314 -4.185 9.465 1.00 0.00 N ATOM 0 H LYS A 17 4.548 -5.524 3.756 1.00 0.00 H new ATOM 0 HA LYS A 17 2.399 -6.861 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.418 -3.995 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.249 -4.705 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.927 -6.449 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.096 -5.731 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.917 -3.559 7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.836 -4.356 8.307 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.611 -6.064 8.796 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.693 -5.254 7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.131 -4.603 9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.585 -3.265 9.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.537 -4.051 10.143 1.00 0.00 H new ATOM 251 N LYS A 18 0.215 -5.680 4.422 1.00 0.00 N ATOM 252 CA LYS A 18 -1.101 -5.333 3.858 1.00 0.00 C ATOM 253 C LYS A 18 -1.681 -4.049 4.464 1.00 0.00 C ATOM 254 O LYS A 18 -1.561 -3.822 5.671 1.00 0.00 O ATOM 255 CB LYS A 18 -2.050 -6.527 4.055 1.00 0.00 C ATOM 256 CG LYS A 18 -3.282 -6.445 3.140 1.00 0.00 C ATOM 257 CD LYS A 18 -4.218 -7.639 3.360 1.00 0.00 C ATOM 258 CE LYS A 18 -5.403 -7.560 2.389 1.00 0.00 C ATOM 259 NZ LYS A 18 -6.340 -8.699 2.577 1.00 0.00 N ATOM 0 H LYS A 18 0.147 -6.201 5.297 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.981 -5.128 2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.512 -7.454 3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.374 -6.564 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.821 -5.517 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.963 -6.417 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.674 -8.571 3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.579 -7.644 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.936 -6.621 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.034 -7.557 1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.129 -8.614 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.837 -9.594 2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.710 -8.687 3.549 1.00 0.00 H new ATOM 273 N TYR A 19 -2.364 -3.258 3.637 1.00 0.00 N ATOM 274 CA TYR A 19 -3.175 -2.100 4.035 1.00 0.00 C ATOM 275 C TYR A 19 -4.610 -2.211 3.490 1.00 0.00 C ATOM 276 O TYR A 19 -4.871 -2.914 2.513 1.00 0.00 O ATOM 277 CB TYR A 19 -2.479 -0.801 3.591 1.00 0.00 C ATOM 278 CG TYR A 19 -1.394 -0.345 4.550 1.00 0.00 C ATOM 279 CD1 TYR A 19 -0.109 -0.924 4.509 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.690 0.627 5.527 1.00 0.00 C ATOM 281 CE1 TYR A 19 0.867 -0.549 5.451 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.713 1.013 6.466 1.00 0.00 C ATOM 283 CZ TYR A 19 0.567 0.418 6.436 1.00 0.00 C ATOM 284 OH TYR A 19 1.508 0.768 7.357 1.00 0.00 O ATOM 0 H TYR A 19 -2.370 -3.410 2.628 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.261 -2.080 5.121 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.043 -0.950 2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.225 -0.012 3.495 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.127 -1.658 3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.671 1.078 5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.847 -1.001 5.421 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.943 1.763 7.208 1.00 0.00 H new ATOM 0 HH TYR A 19 1.139 1.446 7.960 1.00 0.00 H new ATOM 294 N SER A 20 -5.554 -1.512 4.124 1.00 0.00 N ATOM 295 CA SER A 20 -6.980 -1.497 3.747 1.00 0.00 C ATOM 296 C SER A 20 -7.321 -0.522 2.604 1.00 0.00 C ATOM 297 O SER A 20 -8.420 -0.574 2.052 1.00 0.00 O ATOM 298 CB SER A 20 -7.825 -1.177 4.985 1.00 0.00 C ATOM 299 OG SER A 20 -7.406 0.046 5.578 1.00 0.00 O ATOM 0 H SER A 20 -5.349 -0.925 4.933 1.00 0.00 H new ATOM 0 HA SER A 20 -7.212 -2.490 3.363 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.877 -1.110 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.738 -1.987 5.710 1.00 0.00 H new ATOM 0 HG SER A 20 -7.958 0.234 6.365 1.00 0.00 H new ATOM 305 N ASP A 21 -6.387 0.362 2.239 1.00 0.00 N ATOM 306 CA ASP A 21 -6.562 1.438 1.257 1.00 0.00 C ATOM 307 C ASP A 21 -5.235 1.767 0.541 1.00 0.00 C ATOM 308 O ASP A 21 -4.163 1.775 1.154 1.00 0.00 O ATOM 309 CB ASP A 21 -7.139 2.664 1.986 1.00 0.00 C ATOM 310 CG ASP A 21 -6.958 3.956 1.191 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.654 4.166 0.171 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.054 4.736 1.565 1.00 0.00 O ATOM 0 H ASP A 21 -5.448 0.347 2.637 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.255 1.121 0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.200 2.504 2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.654 2.767 2.957 1.00 0.00 H new ATOM 317 N VAL A 22 -5.309 2.078 -0.759 1.00 0.00 N ATOM 318 CA VAL A 22 -4.136 2.365 -1.610 1.00 0.00 C ATOM 319 C VAL A 22 -3.396 3.637 -1.205 1.00 0.00 C ATOM 320 O VAL A 22 -2.173 3.707 -1.318 1.00 0.00 O ATOM 321 CB VAL A 22 -4.553 2.435 -3.093 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.409 3.658 -3.456 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.348 2.366 -4.036 1.00 0.00 C ATOM 0 H VAL A 22 -6.195 2.140 -1.261 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.438 1.541 -1.465 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.178 1.553 -3.230 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.657 3.627 -4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.327 3.647 -2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.851 4.569 -3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.691 2.419 -5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.679 3.202 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.816 1.428 -3.878 1.00 0.00 H new ATOM 333 N LYS A 23 -4.110 4.648 -0.703 1.00 0.00 N ATOM 334 CA LYS A 23 -3.533 5.958 -0.379 1.00 0.00 C ATOM 335 C LYS A 23 -2.701 5.857 0.902 1.00 0.00 C ATOM 336 O LYS A 23 -1.587 6.375 0.976 1.00 0.00 O ATOM 337 CB LYS A 23 -4.631 7.037 -0.251 1.00 0.00 C ATOM 338 CG LYS A 23 -5.760 6.922 -1.292 1.00 0.00 C ATOM 339 CD LYS A 23 -6.871 7.952 -1.043 1.00 0.00 C ATOM 340 CE LYS A 23 -8.191 7.504 -1.688 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.876 6.457 -0.880 1.00 0.00 N ATOM 0 H LYS A 23 -5.109 4.582 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.878 6.262 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.066 6.979 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.169 8.020 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.349 7.065 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.182 5.917 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.013 8.087 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.573 8.919 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.850 8.365 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.994 7.119 -2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.647 6.037 -1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.193 5.717 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.267 6.885 -0.017 1.00 0.00 H new ATOM 355 N ASN A 24 -3.208 5.098 1.874 1.00 0.00 N ATOM 356 CA ASN A 24 -2.498 4.699 3.091 1.00 0.00 C ATOM 357 C ASN A 24 -1.293 3.789 2.784 1.00 0.00 C ATOM 358 O ASN A 24 -0.243 3.954 3.405 1.00 0.00 O ATOM 359 CB ASN A 24 -3.492 4.030 4.058 1.00 0.00 C ATOM 360 CG ASN A 24 -4.365 5.040 4.787 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.097 5.419 5.919 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.420 5.530 4.175 1.00 0.00 N ATOM 0 H ASN A 24 -4.159 4.731 1.835 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.086 5.589 3.567 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.127 3.340 3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.941 3.437 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.007 6.220 4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.652 5.220 3.231 1.00 0.00 H new ATOM 369 N LEU A 25 -1.389 2.895 1.791 1.00 0.00 N ATOM 370 CA LEU A 25 -0.246 2.097 1.323 1.00 0.00 C ATOM 371 C LEU A 25 0.850 2.971 0.683 1.00 0.00 C ATOM 372 O LEU A 25 2.034 2.788 0.966 1.00 0.00 O ATOM 373 CB LEU A 25 -0.743 1.021 0.342 1.00 0.00 C ATOM 374 CG LEU A 25 0.362 0.058 -0.130 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.877 -0.819 1.009 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.192 -0.855 -1.220 1.00 0.00 C ATOM 0 H LEU A 25 -2.257 2.704 1.291 1.00 0.00 H new ATOM 0 HA LEU A 25 0.211 1.614 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.536 0.445 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.183 1.510 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 25 1.186 0.665 -0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.655 -1.483 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.288 -0.188 1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.056 -1.413 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.589 -1.537 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.029 -1.429 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.532 -0.252 -2.062 1.00 0.00 H new ATOM 388 N ILE A 26 0.475 3.960 -0.131 1.00 0.00 N ATOM 389 CA ILE A 26 1.416 4.939 -0.698 1.00 0.00 C ATOM 390 C ILE A 26 2.063 5.764 0.424 1.00 0.00 C ATOM 391 O ILE A 26 3.283 5.920 0.434 1.00 0.00 O ATOM 392 CB ILE A 26 0.716 5.799 -1.776 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.434 4.926 -3.023 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.564 7.023 -2.174 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.565 5.547 -4.007 1.00 0.00 C ATOM 0 H ILE A 26 -0.492 4.108 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 26 2.229 4.420 -1.206 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.220 6.171 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.373 4.740 -3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.053 3.958 -2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.036 7.600 -2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.735 7.648 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.521 6.688 -2.573 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.709 4.875 -4.853 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.519 5.707 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.178 6.502 -4.364 1.00 0.00 H new ATOM 407 N LYS A 27 1.296 6.215 1.424 1.00 0.00 N ATOM 408 CA LYS A 27 1.831 6.923 2.600 1.00 0.00 C ATOM 409 C LYS A 27 2.792 6.055 3.425 1.00 0.00 C ATOM 410 O LYS A 27 3.834 6.550 3.845 1.00 0.00 O ATOM 411 CB LYS A 27 0.657 7.461 3.439 1.00 0.00 C ATOM 412 CG LYS A 27 1.119 8.381 4.580 1.00 0.00 C ATOM 413 CD LYS A 27 -0.086 8.945 5.349 1.00 0.00 C ATOM 414 CE LYS A 27 0.329 9.800 6.556 1.00 0.00 C ATOM 415 NZ LYS A 27 0.972 11.082 6.157 1.00 0.00 N ATOM 0 H LYS A 27 0.283 6.100 1.443 1.00 0.00 H new ATOM 0 HA LYS A 27 2.434 7.764 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.027 8.008 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.099 6.623 3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.764 7.826 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.713 9.200 4.175 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.693 9.548 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.712 8.121 5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.550 10.013 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.018 9.231 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.232 11.620 7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.827 10.883 5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.307 11.640 5.585 1.00 0.00 H new ATOM 429 N HIS A 28 2.516 4.757 3.583 1.00 0.00 N ATOM 430 CA HIS A 28 3.456 3.786 4.163 1.00 0.00 C ATOM 431 C HIS A 28 4.771 3.724 3.367 1.00 0.00 C ATOM 432 O HIS A 28 5.850 3.749 3.960 1.00 0.00 O ATOM 433 CB HIS A 28 2.775 2.408 4.259 1.00 0.00 C ATOM 434 CG HIS A 28 3.720 1.257 4.511 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.077 0.752 5.736 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.352 0.498 3.563 1.00 0.00 C ATOM 437 CE1 HIS A 28 4.908 -0.283 5.544 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.129 -0.481 4.221 1.00 0.00 N ATOM 0 H HIS A 28 1.624 4.344 3.310 1.00 0.00 H new ATOM 0 HA HIS A 28 3.724 4.111 5.168 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.037 2.437 5.060 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.233 2.220 3.332 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.763 1.104 6.640 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.270 0.626 2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.342 -0.877 6.335 1.00 0.00 H new ATOM 446 N ILE A 29 4.710 3.720 2.030 1.00 0.00 N ATOM 447 CA ILE A 29 5.903 3.763 1.167 1.00 0.00 C ATOM 448 C ILE A 29 6.670 5.088 1.344 1.00 0.00 C ATOM 449 O ILE A 29 7.895 5.055 1.472 1.00 0.00 O ATOM 450 CB ILE A 29 5.514 3.445 -0.302 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.043 1.973 -0.421 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.685 3.696 -1.268 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.271 1.657 -1.710 1.00 0.00 C ATOM 0 H ILE A 29 3.832 3.687 1.512 1.00 0.00 H new ATOM 0 HA ILE A 29 6.603 2.985 1.472 1.00 0.00 H new ATOM 0 HB ILE A 29 4.700 4.114 -0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.914 1.320 -0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.410 1.736 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.373 3.462 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.985 4.742 -1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.527 3.062 -0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.979 0.607 -1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.379 2.281 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.906 1.858 -2.573 1.00 0.00 H new ATOM 465 N ARG A 30 5.985 6.239 1.459 1.00 0.00 N ATOM 466 CA ARG A 30 6.623 7.546 1.742 1.00 0.00 C ATOM 467 C ARG A 30 7.209 7.666 3.158 1.00 0.00 C ATOM 468 O ARG A 30 8.113 8.472 3.371 1.00 0.00 O ATOM 469 CB ARG A 30 5.649 8.718 1.500 1.00 0.00 C ATOM 470 CG ARG A 30 5.019 8.840 0.099 1.00 0.00 C ATOM 471 CD ARG A 30 5.963 8.554 -1.076 1.00 0.00 C ATOM 472 NE ARG A 30 7.144 9.440 -1.086 1.00 0.00 N ATOM 473 CZ ARG A 30 7.256 10.655 -1.583 1.00 0.00 C ATOM 474 NH1 ARG A 30 6.276 11.280 -2.174 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.400 11.258 -1.474 1.00 0.00 N ATOM 0 H ARG A 30 4.971 6.294 1.359 1.00 0.00 H new ATOM 0 HA ARG A 30 7.456 7.600 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.841 8.639 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.180 9.646 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.174 8.154 0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.620 9.848 -0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.293 7.516 -1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.417 8.672 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 30 7.985 9.061 -0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.367 10.828 -2.269 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.419 12.221 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.181 10.791 -1.014 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.518 12.199 -1.849 1.00 0.00 H new ATOM 489 N ASP A 31 6.716 6.888 4.120 1.00 0.00 N ATOM 490 CA ASP A 31 7.161 6.926 5.521 1.00 0.00 C ATOM 491 C ASP A 31 8.282 5.914 5.837 1.00 0.00 C ATOM 492 O ASP A 31 9.179 6.217 6.627 1.00 0.00 O ATOM 493 CB ASP A 31 5.941 6.715 6.429 1.00 0.00 C ATOM 494 CG ASP A 31 6.265 6.966 7.912 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.646 8.108 8.264 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.097 6.038 8.737 1.00 0.00 O ATOM 0 H ASP A 31 5.983 6.200 3.950 1.00 0.00 H new ATOM 0 HA ASP A 31 7.604 7.904 5.708 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.139 7.384 6.117 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.573 5.696 6.307 1.00 0.00 H new ATOM 501 N MET A 32 8.256 4.731 5.208 1.00 0.00 N ATOM 502 CA MET A 32 9.150 3.600 5.515 1.00 0.00 C ATOM 503 C MET A 32 10.167 3.259 4.413 1.00 0.00 C ATOM 504 O MET A 32 11.203 2.662 4.714 1.00 0.00 O ATOM 505 CB MET A 32 8.301 2.349 5.812 1.00 0.00 C ATOM 506 CG MET A 32 7.391 2.489 7.039 1.00 0.00 C ATOM 507 SD MET A 32 8.233 2.754 8.629 1.00 0.00 S ATOM 508 CE MET A 32 9.101 1.173 8.832 1.00 0.00 C ATOM 0 H MET A 32 7.599 4.527 4.455 1.00 0.00 H new ATOM 0 HA MET A 32 9.736 3.914 6.379 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.686 2.124 4.940 1.00 0.00 H new ATOM 0 HB3 MET A 32 8.966 1.498 5.961 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.709 3.322 6.868 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.781 1.589 7.119 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.546 1.127 9.826 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.394 0.352 8.713 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.885 1.089 8.079 1.00 0.00 H new ATOM 518 N HIS A 33 9.892 3.611 3.150 1.00 0.00 N ATOM 519 CA HIS A 33 10.648 3.137 1.975 1.00 0.00 C ATOM 520 C HIS A 33 10.990 4.253 0.961 1.00 0.00 C ATOM 521 O HIS A 33 11.171 3.992 -0.230 1.00 0.00 O ATOM 522 CB HIS A 33 9.870 1.986 1.310 1.00 0.00 C ATOM 523 CG HIS A 33 9.350 0.920 2.249 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.080 0.182 3.152 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.055 0.490 2.340 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.254 -0.671 3.776 1.00 0.00 C ATOM 527 NE2 HIS A 33 7.992 -0.538 3.305 1.00 0.00 N ATOM 0 H HIS A 33 9.128 4.242 2.909 1.00 0.00 H new ATOM 0 HA HIS A 33 11.615 2.778 2.328 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.025 2.409 0.766 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.518 1.511 0.573 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.082 0.269 3.319 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.221 0.872 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.554 -1.366 4.546 1.00 0.00 H new ATOM 535 N ASP A 34 11.055 5.510 1.414 1.00 0.00 N ATOM 536 CA ASP A 34 11.190 6.691 0.551 1.00 0.00 C ATOM 537 C ASP A 34 12.519 6.698 -0.249 1.00 0.00 C ATOM 538 O ASP A 34 13.588 6.548 0.358 1.00 0.00 O ATOM 539 CB ASP A 34 11.053 7.947 1.421 1.00 0.00 C ATOM 540 CG ASP A 34 10.827 9.214 0.587 1.00 0.00 C ATOM 541 OD1 ASP A 34 9.800 9.278 -0.130 1.00 0.00 O ATOM 542 OD2 ASP A 34 11.651 10.155 0.661 1.00 0.00 O ATOM 0 H ASP A 34 11.015 5.740 2.407 1.00 0.00 H new ATOM 0 HA ASP A 34 10.398 6.668 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.221 7.817 2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.953 8.068 2.024 1.00 0.00 H new ATOM 547 N PRO A 35 12.496 6.861 -1.589 1.00 0.00 N ATOM 548 CA PRO A 35 13.695 6.776 -2.430 1.00 0.00 C ATOM 549 C PRO A 35 14.632 7.987 -2.272 1.00 0.00 C ATOM 550 O PRO A 35 14.207 9.093 -1.926 1.00 0.00 O ATOM 551 CB PRO A 35 13.181 6.626 -3.865 1.00 0.00 C ATOM 552 CG PRO A 35 11.834 7.348 -3.829 1.00 0.00 C ATOM 553 CD PRO A 35 11.316 7.026 -2.429 1.00 0.00 C ATOM 0 HA PRO A 35 14.313 5.928 -2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 35 13.862 7.079 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 35 13.069 5.579 -4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 35 11.946 8.421 -3.982 1.00 0.00 H new ATOM 0 HG3 PRO A 35 11.159 6.984 -4.604 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.680 7.828 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.713 6.118 -2.436 1.00 0.00 H new ATOM 561 N GLN A 36 15.920 7.777 -2.565 1.00 0.00 N ATOM 562 CA GLN A 36 16.992 8.774 -2.510 1.00 0.00 C ATOM 563 C GLN A 36 17.943 8.586 -3.704 1.00 0.00 C ATOM 564 O GLN A 36 18.266 7.460 -4.092 1.00 0.00 O ATOM 565 CB GLN A 36 17.776 8.661 -1.188 1.00 0.00 C ATOM 566 CG GLN A 36 16.931 8.982 0.060 1.00 0.00 C ATOM 567 CD GLN A 36 17.725 8.956 1.368 1.00 0.00 C ATOM 568 OE1 GLN A 36 18.923 8.705 1.424 1.00 0.00 O ATOM 569 NE2 GLN A 36 17.082 9.216 2.488 1.00 0.00 N ATOM 0 H GLN A 36 16.259 6.862 -2.861 1.00 0.00 H new ATOM 0 HA GLN A 36 16.544 9.767 -2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 36 18.174 7.650 -1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.630 9.338 -1.223 1.00 0.00 H new ATOM 0 HG2 GLN A 36 16.481 9.967 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 36 16.113 8.264 0.128 1.00 0.00 H new ATOM 0 HE21 GLN A 36 16.084 9.428 2.466 1.00 0.00 H new ATOM 0 HE22 GLN A 36 17.582 9.206 3.377 1.00 0.00 H new ATOM 578 N ASP A 37 18.396 9.703 -4.274 1.00 0.00 N ATOM 579 CA ASP A 37 19.322 9.798 -5.421 1.00 0.00 C ATOM 580 C ASP A 37 20.306 10.982 -5.295 1.00 0.00 C ATOM 581 O ASP A 37 21.519 10.771 -5.522 1.00 0.00 O ATOM 582 CB ASP A 37 18.508 9.892 -6.728 1.00 0.00 C ATOM 583 CG ASP A 37 19.396 9.962 -7.991 1.00 0.00 C ATOM 584 OD1 ASP A 37 19.977 8.920 -8.386 1.00 0.00 O ATOM 585 OD2 ASP A 37 19.487 11.047 -8.619 1.00 0.00 O ATOM 586 OXT ASP A 37 19.867 12.103 -4.949 1.00 0.00 O ATOM 0 H ASP A 37 18.115 10.623 -3.934 1.00 0.00 H new ATOM 0 HA ASP A 37 19.934 8.896 -5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 37 17.849 9.027 -6.802 1.00 0.00 H new ATOM 0 HB3 ASP A 37 17.871 10.776 -6.690 1.00 0.00 H new TER 591 ASP A 37 HETATM 592 ZN ZN A 101 6.408 -1.617 3.373 1.00 0.00 ZN