USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -130:sc= 0.198 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 GLN : amide:sc= -0.886 K(o=-0.89,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 135:sc= 0.25 (180deg=-1.22) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.614 9.903 3.425 1.00 0.00 N ATOM 2 CA ALA A 1 8.409 8.895 2.348 1.00 0.00 C ATOM 3 C ALA A 1 9.768 8.342 1.901 1.00 0.00 C ATOM 4 O ALA A 1 10.678 9.097 1.618 1.00 0.00 O ATOM 5 CB ALA A 1 7.708 9.543 1.145 1.00 0.00 C ATOM 0 H1 ALA A 1 7.693 10.279 3.729 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.089 9.455 4.234 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.203 10.681 3.065 1.00 0.00 H new ATOM 0 HA ALA A 1 7.788 8.086 2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.563 8.797 0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.740 9.936 1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.323 10.357 0.761 1.00 0.00 H new ATOM 13 N CYS A 2 9.853 7.035 1.858 1.00 0.00 N ATOM 14 CA CYS A 2 11.103 6.337 1.442 1.00 0.00 C ATOM 15 C CYS A 2 10.823 5.428 0.234 1.00 0.00 C ATOM 16 O CYS A 2 9.696 5.305 -0.204 1.00 0.00 O ATOM 17 CB CYS A 2 11.600 5.501 2.621 1.00 0.00 C ATOM 18 SG CYS A 2 10.483 4.266 3.332 1.00 0.00 S ATOM 0 H CYS A 2 9.085 6.409 2.101 1.00 0.00 H new ATOM 0 HA CYS A 2 11.860 7.066 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.506 4.985 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.886 6.188 3.418 1.00 0.00 H new ATOM 23 N SER A 3 11.874 4.822 -0.260 1.00 0.00 N ATOM 24 CA SER A 3 11.764 3.901 -1.437 1.00 0.00 C ATOM 25 C SER A 3 11.953 2.460 -0.953 1.00 0.00 C ATOM 26 O SER A 3 12.736 2.218 -0.057 1.00 0.00 O ATOM 27 CB SER A 3 12.850 4.267 -2.462 1.00 0.00 C ATOM 28 OG SER A 3 12.717 3.313 -3.504 1.00 0.00 O ATOM 0 H SER A 3 12.820 4.928 0.108 1.00 0.00 H new ATOM 0 HA SER A 3 10.786 3.996 -1.908 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.711 5.281 -2.837 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.843 4.225 -2.015 1.00 0.00 H new ATOM 0 HG SER A 3 13.593 2.921 -3.703 1.00 0.00 H new ATOM 34 N GLY A 4 11.231 1.556 -1.562 1.00 0.00 N ATOM 35 CA GLY A 4 11.327 0.114 -1.181 1.00 0.00 C ATOM 36 C GLY A 4 12.413 -0.559 -2.023 1.00 0.00 C ATOM 37 O GLY A 4 13.008 0.077 -2.874 1.00 0.00 O ATOM 0 H GLY A 4 10.572 1.757 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.562 0.021 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.369 -0.381 -1.339 1.00 0.00 H new ATOM 41 N ARG A 5 12.633 -1.824 -1.761 1.00 0.00 N ATOM 42 CA ARG A 5 13.669 -2.584 -2.521 1.00 0.00 C ATOM 43 C ARG A 5 13.137 -2.897 -3.930 1.00 0.00 C ATOM 44 O ARG A 5 12.611 -3.962 -4.195 1.00 0.00 O ATOM 45 CB ARG A 5 13.992 -3.887 -1.743 1.00 0.00 C ATOM 46 CG ARG A 5 15.221 -4.576 -2.391 1.00 0.00 C ATOM 47 CD ARG A 5 15.949 -5.460 -1.363 1.00 0.00 C ATOM 48 NE ARG A 5 15.230 -6.767 -1.292 1.00 0.00 N ATOM 49 CZ ARG A 5 15.845 -7.834 -0.860 1.00 0.00 C ATOM 50 NH1 ARG A 5 16.914 -8.252 -1.482 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.369 -8.451 0.186 1.00 0.00 N ATOM 0 H ARG A 5 12.137 -2.363 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 5 14.582 -1.998 -2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.197 -3.659 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.133 -4.558 -1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.900 -5.182 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.905 -3.822 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.988 -5.611 -1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.962 -4.978 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 5 14.254 -6.826 -1.582 1.00 0.00 H new ATOM 0 HH11 ARG A 5 17.261 -7.746 -2.297 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.403 -9.085 -1.153 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.532 -8.098 0.649 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.834 -9.287 0.541 1.00 0.00 H new ATOM 65 N GLY A 6 13.302 -1.927 -4.790 1.00 0.00 N ATOM 66 CA GLY A 6 12.847 -2.049 -6.208 1.00 0.00 C ATOM 67 C GLY A 6 12.712 -0.663 -6.851 1.00 0.00 C ATOM 68 O GLY A 6 12.375 -0.558 -8.015 1.00 0.00 O ATOM 0 H GLY A 6 13.743 -1.035 -4.564 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.558 -2.651 -6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.889 -2.568 -6.245 1.00 0.00 H new ATOM 72 N SER A 7 12.975 0.357 -6.071 1.00 0.00 N ATOM 73 CA SER A 7 12.890 1.766 -6.567 1.00 0.00 C ATOM 74 C SER A 7 14.121 2.509 -6.036 1.00 0.00 C ATOM 75 O SER A 7 14.628 2.167 -4.987 1.00 0.00 O ATOM 76 CB SER A 7 11.588 2.391 -6.039 1.00 0.00 C ATOM 77 OG SER A 7 10.595 1.893 -6.925 1.00 0.00 O ATOM 0 H SER A 7 13.250 0.270 -5.093 1.00 0.00 H new ATOM 0 HA SER A 7 12.876 1.820 -7.656 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.391 2.095 -5.009 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.630 3.480 -6.056 1.00 0.00 H new ATOM 0 HG SER A 7 9.718 2.242 -6.662 1.00 0.00 H new ATOM 83 N ARG A 8 14.566 3.497 -6.769 1.00 0.00 N ATOM 84 CA ARG A 8 15.764 4.289 -6.352 1.00 0.00 C ATOM 85 C ARG A 8 15.441 5.431 -5.379 1.00 0.00 C ATOM 86 O ARG A 8 14.331 5.556 -4.898 1.00 0.00 O ATOM 87 CB ARG A 8 16.415 4.844 -7.623 1.00 0.00 C ATOM 88 CG ARG A 8 15.439 5.805 -8.356 1.00 0.00 C ATOM 89 CD ARG A 8 15.005 5.215 -9.710 1.00 0.00 C ATOM 90 NE ARG A 8 14.495 6.337 -10.552 1.00 0.00 N ATOM 91 CZ ARG A 8 13.209 6.514 -10.702 1.00 0.00 C ATOM 92 NH1 ARG A 8 12.520 7.041 -9.726 1.00 0.00 N ATOM 93 NH2 ARG A 8 12.654 6.155 -11.826 1.00 0.00 N ATOM 0 H ARG A 8 14.145 3.793 -7.650 1.00 0.00 H new ATOM 0 HA ARG A 8 16.437 3.627 -5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.333 5.373 -7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.693 4.024 -8.285 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.562 5.984 -7.734 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.921 6.770 -8.512 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.845 4.721 -10.199 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.231 4.461 -9.568 1.00 0.00 H new ATOM 0 HE ARG A 8 15.152 6.967 -11.012 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.986 7.309 -8.859 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.516 7.185 -9.830 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.222 5.745 -12.567 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.652 6.284 -11.964 1.00 0.00 H new ATOM 107 N CYS A 9 16.456 6.226 -5.139 1.00 0.00 N ATOM 108 CA CYS A 9 16.351 7.392 -4.228 1.00 0.00 C ATOM 109 C CYS A 9 16.485 8.713 -5.028 1.00 0.00 C ATOM 110 O CYS A 9 17.229 8.759 -5.988 1.00 0.00 O ATOM 111 CB CYS A 9 17.463 7.308 -3.182 1.00 0.00 C ATOM 112 SG CYS A 9 19.158 7.610 -3.741 1.00 0.00 S ATOM 0 H CYS A 9 17.379 6.104 -5.554 1.00 0.00 H new ATOM 0 HA CYS A 9 15.378 7.380 -3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.237 8.024 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.428 6.315 -2.733 1.00 0.00 H new HETATM 117 N HYP A 10 15.769 9.741 -4.622 1.00 0.00 N HETATM 118 CA HYP A 10 14.703 9.654 -3.591 1.00 0.00 C HETATM 119 C HYP A 10 13.449 8.963 -4.192 1.00 0.00 C HETATM 120 O HYP A 10 13.416 8.717 -5.383 1.00 0.00 O HETATM 121 CB HYP A 10 14.420 11.090 -3.152 1.00 0.00 C HETATM 122 CG HYP A 10 15.186 12.008 -4.158 1.00 0.00 C HETATM 123 CD HYP A 10 15.958 11.117 -5.150 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.188 12.650 -3.379 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.013 11.387 -5.191 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.565 11.213 -6.162 1.00 0.00 H new HETATM 0 HG HYP A 10 14.508 12.685 -4.677 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.715 13.247 -3.951 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.350 11.300 -3.169 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.762 11.260 -2.131 1.00 0.00 H new HETATM 0 HA HYP A 10 15.001 9.054 -2.731 1.00 0.00 H new HETATM 132 N HYP A 11 12.460 8.662 -3.375 1.00 0.00 N HETATM 133 CA HYP A 11 12.466 8.908 -1.903 1.00 0.00 C HETATM 134 C HYP A 11 13.582 8.069 -1.266 1.00 0.00 C HETATM 135 O HYP A 11 13.696 6.901 -1.576 1.00 0.00 O HETATM 136 CB HYP A 11 11.065 8.518 -1.418 1.00 0.00 C HETATM 137 CG HYP A 11 10.353 7.822 -2.610 1.00 0.00 C HETATM 138 CD HYP A 11 11.212 8.023 -3.870 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.167 8.573 -2.832 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.705 8.655 -4.599 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.421 7.074 -4.363 1.00 0.00 H new HETATM 0 HG HYP A 11 10.179 6.764 -2.411 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.668 8.183 -3.580 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.126 7.848 -0.560 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.509 9.398 -1.096 1.00 0.00 H new HETATM 0 HA HYP A 11 12.670 9.943 -1.630 1.00 0.00 H new ATOM 147 N GLN A 12 14.370 8.688 -0.414 1.00 0.00 N ATOM 148 CA GLN A 12 15.502 7.980 0.276 1.00 0.00 C ATOM 149 C GLN A 12 15.073 6.568 0.677 1.00 0.00 C ATOM 150 O GLN A 12 14.088 6.422 1.371 1.00 0.00 O ATOM 151 CB GLN A 12 15.906 8.797 1.521 1.00 0.00 C ATOM 152 CG GLN A 12 17.117 8.137 2.216 1.00 0.00 C ATOM 153 CD GLN A 12 17.629 9.061 3.328 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.047 9.161 4.390 1.00 0.00 O ATOM 155 NE2 GLN A 12 18.715 9.756 3.123 1.00 0.00 N ATOM 0 H GLN A 12 14.275 9.672 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 12 16.355 7.895 -0.398 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.155 9.818 1.231 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.067 8.858 2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.830 7.172 2.633 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.909 7.948 1.491 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.210 9.678 2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.068 10.377 3.851 1.00 0.00 H new ATOM 164 N CYS A 13 15.809 5.574 0.234 1.00 0.00 N ATOM 165 CA CYS A 13 15.444 4.165 0.579 1.00 0.00 C ATOM 166 C CYS A 13 15.149 3.991 2.072 1.00 0.00 C ATOM 167 O CYS A 13 15.817 4.545 2.925 1.00 0.00 O ATOM 168 CB CYS A 13 16.585 3.232 0.167 1.00 0.00 C ATOM 169 SG CYS A 13 17.610 3.703 -1.249 1.00 0.00 S ATOM 0 H CYS A 13 16.641 5.678 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 13 14.533 3.915 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.243 3.111 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.154 2.254 -0.045 1.00 0.00 H new ATOM 174 N CYS A 14 14.133 3.206 2.310 1.00 0.00 N ATOM 175 CA CYS A 14 13.663 2.900 3.691 1.00 0.00 C ATOM 176 C CYS A 14 14.739 2.254 4.569 1.00 0.00 C ATOM 177 O CYS A 14 15.807 1.912 4.101 1.00 0.00 O ATOM 178 CB CYS A 14 12.442 1.979 3.566 1.00 0.00 C ATOM 179 SG CYS A 14 11.110 2.545 2.478 1.00 0.00 S ATOM 0 H CYS A 14 13.591 2.749 1.577 1.00 0.00 H new ATOM 0 HA CYS A 14 13.409 3.836 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.783 1.007 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.027 1.826 4.562 1.00 0.00 H new ATOM 184 N MET A 15 14.404 2.115 5.828 1.00 0.00 N ATOM 185 CA MET A 15 15.337 1.506 6.819 1.00 0.00 C ATOM 186 C MET A 15 15.811 0.124 6.352 1.00 0.00 C ATOM 187 O MET A 15 15.013 -0.733 6.024 1.00 0.00 O ATOM 188 CB MET A 15 14.605 1.395 8.173 1.00 0.00 C ATOM 189 CG MET A 15 15.604 1.088 9.313 1.00 0.00 C ATOM 190 SD MET A 15 15.141 -0.214 10.483 1.00 0.00 S ATOM 191 CE MET A 15 14.184 0.798 11.640 1.00 0.00 C ATOM 0 H MET A 15 13.506 2.404 6.215 1.00 0.00 H new ATOM 0 HA MET A 15 16.220 2.136 6.921 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.079 2.326 8.385 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.852 0.608 8.121 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.558 0.815 8.863 1.00 0.00 H new ATOM 0 HG3 MET A 15 15.768 2.007 9.876 1.00 0.00 H new ATOM 0 HE1 MET A 15 13.806 0.170 12.447 1.00 0.00 H new ATOM 0 HE2 MET A 15 14.822 1.577 12.056 1.00 0.00 H new ATOM 0 HE3 MET A 15 13.346 1.257 11.115 1.00 0.00 H new ATOM 201 N GLY A 16 17.110 -0.025 6.342 1.00 0.00 N ATOM 202 CA GLY A 16 17.748 -1.297 5.920 1.00 0.00 C ATOM 203 C GLY A 16 18.272 -1.210 4.485 1.00 0.00 C ATOM 204 O GLY A 16 19.185 -1.931 4.140 1.00 0.00 O ATOM 0 H GLY A 16 17.768 0.704 6.617 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.570 -1.535 6.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.027 -2.111 5.997 1.00 0.00 H new ATOM 208 N LEU A 17 17.694 -0.341 3.688 1.00 0.00 N ATOM 209 CA LEU A 17 18.144 -0.195 2.274 1.00 0.00 C ATOM 210 C LEU A 17 19.195 0.904 2.077 1.00 0.00 C ATOM 211 O LEU A 17 19.434 1.741 2.926 1.00 0.00 O ATOM 212 CB LEU A 17 16.946 0.139 1.350 1.00 0.00 C ATOM 213 CG LEU A 17 16.152 -1.142 0.971 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.732 -1.073 1.542 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.044 -1.276 -0.557 1.00 0.00 C ATOM 0 H LEU A 17 16.927 0.274 3.961 1.00 0.00 H new ATOM 0 HA LEU A 17 18.592 -1.155 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.284 0.845 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.307 0.627 0.445 1.00 0.00 H new ATOM 0 HG LEU A 17 16.684 -1.999 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.186 -1.976 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.780 -0.992 2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.218 -0.202 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.485 -2.178 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.527 -0.406 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.043 -1.338 -0.988 1.00 0.00 H new ATOM 227 N ARG A 18 19.774 0.814 0.911 1.00 0.00 N ATOM 228 CA ARG A 18 20.831 1.732 0.416 1.00 0.00 C ATOM 229 C ARG A 18 20.535 1.953 -1.064 1.00 0.00 C ATOM 230 O ARG A 18 20.071 1.058 -1.742 1.00 0.00 O ATOM 231 CB ARG A 18 22.215 1.095 0.561 1.00 0.00 C ATOM 232 CG ARG A 18 22.129 -0.438 0.436 1.00 0.00 C ATOM 233 CD ARG A 18 23.489 -1.033 0.040 1.00 0.00 C ATOM 234 NE ARG A 18 24.451 -0.769 1.147 1.00 0.00 N ATOM 235 CZ ARG A 18 25.603 -1.384 1.174 1.00 0.00 C ATOM 236 NH1 ARG A 18 26.504 -1.081 0.280 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.818 -2.284 2.094 1.00 0.00 N ATOM 0 H ARG A 18 19.534 0.086 0.238 1.00 0.00 H new ATOM 0 HA ARG A 18 20.833 2.663 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.884 1.490 -0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.643 1.362 1.527 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.802 -0.866 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.380 -0.705 -0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.398 -2.105 -0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.845 -0.585 -0.888 1.00 0.00 H new ATOM 0 HE ARG A 18 24.210 -0.107 1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.304 -0.373 -0.426 1.00 0.00 H new ATOM 0 HH12 ARG A 18 27.409 -1.552 0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.092 -2.498 2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.712 -2.774 2.129 1.00 0.00 H new ATOM 251 N CYS A 19 20.829 3.143 -1.502 1.00 0.00 N ATOM 252 CA CYS A 19 20.595 3.527 -2.930 1.00 0.00 C ATOM 253 C CYS A 19 21.623 2.897 -3.893 1.00 0.00 C ATOM 254 O CYS A 19 22.700 3.430 -4.088 1.00 0.00 O ATOM 255 CB CYS A 19 20.647 5.068 -3.026 1.00 0.00 C ATOM 256 SG CYS A 19 19.839 5.843 -4.448 1.00 0.00 S ATOM 0 H CYS A 19 21.229 3.882 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 19 19.620 3.148 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.199 5.477 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.694 5.370 -3.028 1.00 0.00 H new ATOM 261 N GLY A 20 21.264 1.774 -4.467 1.00 0.00 N ATOM 262 CA GLY A 20 22.178 1.077 -5.422 1.00 0.00 C ATOM 263 C GLY A 20 22.219 1.858 -6.736 1.00 0.00 C ATOM 264 O GLY A 20 21.317 1.733 -7.542 1.00 0.00 O ATOM 0 H GLY A 20 20.370 1.308 -4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.179 1.002 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.831 0.059 -5.600 1.00 0.00 H new ATOM 268 N ARG A 21 23.256 2.638 -6.907 1.00 0.00 N ATOM 269 CA ARG A 21 23.402 3.449 -8.152 1.00 0.00 C ATOM 270 C ARG A 21 23.461 2.548 -9.395 1.00 0.00 C ATOM 271 O ARG A 21 23.933 1.428 -9.334 1.00 0.00 O ATOM 272 CB ARG A 21 24.690 4.293 -8.048 1.00 0.00 C ATOM 273 CG ARG A 21 24.494 5.624 -8.817 1.00 0.00 C ATOM 274 CD ARG A 21 25.864 6.224 -9.174 1.00 0.00 C ATOM 275 NE ARG A 21 26.433 5.441 -10.311 1.00 0.00 N ATOM 276 CZ ARG A 21 27.713 5.500 -10.562 1.00 0.00 C ATOM 277 NH1 ARG A 21 28.166 6.468 -11.311 1.00 0.00 N ATOM 278 NH2 ARG A 21 28.496 4.589 -10.055 1.00 0.00 N ATOM 0 H ARG A 21 24.013 2.748 -6.232 1.00 0.00 H new ATOM 0 HA ARG A 21 22.535 4.101 -8.255 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.923 4.495 -7.002 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.534 3.742 -8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.916 5.449 -9.724 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.926 6.327 -8.207 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.759 7.273 -9.450 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.532 6.185 -8.314 1.00 0.00 H new ATOM 0 HE ARG A 21 25.824 4.862 -10.889 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.523 7.163 -11.690 1.00 0.00 H new ATOM 0 HH12 ARG A 21 29.163 6.529 -11.517 1.00 0.00 H new ATOM 0 HH21 ARG A 21 28.106 3.847 -9.474 1.00 0.00 H new ATOM 0 HH22 ARG A 21 29.499 4.618 -10.240 1.00 0.00 H new ATOM 292 N GLY A 22 22.977 3.082 -10.485 1.00 0.00 N ATOM 293 CA GLY A 22 22.960 2.333 -11.775 1.00 0.00 C ATOM 294 C GLY A 22 22.112 3.092 -12.797 1.00 0.00 C ATOM 295 O GLY A 22 21.938 4.291 -12.688 1.00 0.00 O ATOM 0 H GLY A 22 22.586 4.023 -10.536 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.976 2.211 -12.150 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.554 1.333 -11.621 1.00 0.00 H new ATOM 299 N ASN A 23 21.609 2.366 -13.763 1.00 0.00 N ATOM 300 CA ASN A 23 20.764 2.994 -14.825 1.00 0.00 C ATOM 301 C ASN A 23 19.807 1.942 -15.438 1.00 0.00 C ATOM 302 O ASN A 23 20.251 1.113 -16.209 1.00 0.00 O ATOM 303 CB ASN A 23 21.693 3.577 -15.913 1.00 0.00 C ATOM 304 CG ASN A 23 20.926 4.640 -16.710 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.052 4.335 -17.497 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.223 5.898 -16.532 1.00 0.00 N ATOM 0 H ASN A 23 21.748 1.360 -13.863 1.00 0.00 H new ATOM 0 HA ASN A 23 20.158 3.791 -14.394 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.579 4.017 -15.455 1.00 0.00 H new ATOM 0 HB3 ASN A 23 22.038 2.785 -16.577 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.722 6.619 -17.052 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.956 6.161 -15.873 1.00 0.00 H new ATOM 313 N PRO A 24 18.533 1.982 -15.099 1.00 0.00 N ATOM 314 CA PRO A 24 17.941 2.855 -14.046 1.00 0.00 C ATOM 315 C PRO A 24 18.368 2.385 -12.646 1.00 0.00 C ATOM 316 O PRO A 24 18.196 1.227 -12.319 1.00 0.00 O ATOM 317 CB PRO A 24 16.429 2.775 -14.244 1.00 0.00 C ATOM 318 CG PRO A 24 16.165 1.554 -15.170 1.00 0.00 C ATOM 319 CD PRO A 24 17.520 1.121 -15.768 1.00 0.00 C ATOM 0 HA PRO A 24 18.285 3.886 -14.127 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.919 2.654 -13.288 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.048 3.692 -14.694 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.716 0.736 -14.607 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.464 1.818 -15.962 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.714 0.065 -15.580 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.536 1.261 -16.849 1.00 0.00 H new ATOM 327 N GLN A 25 18.906 3.290 -11.864 1.00 0.00 N ATOM 328 CA GLN A 25 19.355 2.940 -10.474 1.00 0.00 C ATOM 329 C GLN A 25 18.187 2.373 -9.639 1.00 0.00 C ATOM 330 O GLN A 25 17.040 2.545 -10.002 1.00 0.00 O ATOM 331 CB GLN A 25 19.926 4.200 -9.784 1.00 0.00 C ATOM 332 CG GLN A 25 18.984 5.378 -9.999 1.00 0.00 C ATOM 333 CD GLN A 25 19.389 6.562 -9.109 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.597 7.663 -9.579 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.511 6.384 -7.820 1.00 0.00 N ATOM 0 H GLN A 25 19.055 4.264 -12.129 1.00 0.00 H new ATOM 0 HA GLN A 25 20.127 2.174 -10.544 1.00 0.00 H new ATOM 0 HB2 GLN A 25 20.054 4.015 -8.717 1.00 0.00 H new ATOM 0 HB3 GLN A 25 20.911 4.432 -10.188 1.00 0.00 H new ATOM 0 HG2 GLN A 25 19.003 5.680 -11.046 1.00 0.00 H new ATOM 0 HG3 GLN A 25 17.961 5.079 -9.772 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.339 5.464 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.778 7.165 -7.220 1.00 0.00 H new ATOM 344 N LYS A 26 18.516 1.715 -8.554 1.00 0.00 N ATOM 345 CA LYS A 26 17.471 1.113 -7.658 1.00 0.00 C ATOM 346 C LYS A 26 18.047 0.830 -6.260 1.00 0.00 C ATOM 347 O LYS A 26 19.219 0.533 -6.133 1.00 0.00 O ATOM 348 CB LYS A 26 16.962 -0.212 -8.284 1.00 0.00 C ATOM 349 CG LYS A 26 15.535 -0.027 -8.837 1.00 0.00 C ATOM 350 CD LYS A 26 15.131 -1.264 -9.682 1.00 0.00 C ATOM 351 CE LYS A 26 15.490 -1.045 -11.170 1.00 0.00 C ATOM 352 NZ LYS A 26 16.924 -1.372 -11.416 1.00 0.00 N ATOM 0 H LYS A 26 19.476 1.566 -8.245 1.00 0.00 H new ATOM 0 HA LYS A 26 16.648 1.820 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.632 -0.525 -9.085 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.969 -1.003 -7.534 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.832 0.108 -8.015 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.487 0.874 -9.449 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.641 -2.151 -9.306 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.061 -1.445 -9.583 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.856 -1.670 -11.799 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.294 -0.010 -11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.006 -1.943 -12.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.466 -0.492 -11.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.301 -1.910 -10.609 1.00 0.00 H new ATOM 366 N CYS A 27 17.217 0.928 -5.248 1.00 0.00 N ATOM 367 CA CYS A 27 17.689 0.664 -3.864 1.00 0.00 C ATOM 368 C CYS A 27 17.692 -0.847 -3.619 1.00 0.00 C ATOM 369 O CYS A 27 16.873 -1.572 -4.152 1.00 0.00 O ATOM 370 CB CYS A 27 16.762 1.308 -2.823 1.00 0.00 C ATOM 371 SG CYS A 27 16.506 3.098 -2.828 1.00 0.00 S ATOM 0 H CYS A 27 16.232 1.180 -5.328 1.00 0.00 H new ATOM 0 HA CYS A 27 18.688 1.088 -3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.783 0.840 -2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.142 1.037 -1.838 1.00 0.00 H new ATOM 376 N ILE A 28 18.627 -1.258 -2.810 1.00 0.00 N ATOM 377 CA ILE A 28 18.791 -2.688 -2.443 1.00 0.00 C ATOM 378 C ILE A 28 18.995 -2.671 -0.931 1.00 0.00 C ATOM 379 O ILE A 28 18.940 -1.620 -0.328 1.00 0.00 O ATOM 380 CB ILE A 28 20.030 -3.273 -3.137 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.308 -2.525 -2.654 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.867 -3.239 -4.680 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.615 -1.254 -3.433 1.00 0.00 C ATOM 0 H ILE A 28 19.308 -0.636 -2.374 1.00 0.00 H new ATOM 0 HA ILE A 28 17.938 -3.297 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 28 20.138 -4.322 -2.861 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.192 -2.273 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.161 -3.199 -2.729 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.757 -3.658 -5.149 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.995 -3.826 -4.967 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.735 -2.208 -5.009 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.519 -0.793 -3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.765 -1.499 -4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.781 -0.559 -3.338 1.00 0.00 H new ATOM 395 N GLY A 29 19.243 -3.809 -0.356 1.00 0.00 N ATOM 396 CA GLY A 29 19.448 -3.866 1.112 1.00 0.00 C ATOM 397 C GLY A 29 20.937 -3.852 1.454 1.00 0.00 C ATOM 398 O GLY A 29 21.741 -4.475 0.789 1.00 0.00 O ATOM 0 H GLY A 29 19.313 -4.704 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.954 -3.018 1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.987 -4.768 1.513 1.00 0.00 H new ATOM 402 N ALA A 30 21.242 -3.129 2.499 1.00 0.00 N ATOM 403 CA ALA A 30 22.650 -2.999 2.983 1.00 0.00 C ATOM 404 C ALA A 30 22.937 -4.242 3.831 1.00 0.00 C ATOM 405 O ALA A 30 23.981 -4.856 3.726 1.00 0.00 O ATOM 406 CB ALA A 30 22.777 -1.719 3.834 1.00 0.00 C ATOM 0 H ALA A 30 20.558 -2.611 3.051 1.00 0.00 H new ATOM 0 HA ALA A 30 23.359 -2.927 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.802 -1.619 4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.517 -0.851 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.101 -1.781 4.687 1.00 0.00 H new ATOM 412 N HIS A 31 21.961 -4.553 4.649 1.00 0.00 N ATOM 413 CA HIS A 31 22.034 -5.733 5.565 1.00 0.00 C ATOM 414 C HIS A 31 21.383 -6.933 4.847 1.00 0.00 C ATOM 415 O HIS A 31 20.673 -7.729 5.433 1.00 0.00 O ATOM 416 CB HIS A 31 21.281 -5.367 6.872 1.00 0.00 C ATOM 417 CG HIS A 31 22.054 -5.897 8.083 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.554 -5.162 9.020 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.384 -7.190 8.453 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.142 -5.911 9.897 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.062 -7.181 9.584 1.00 0.00 N ATOM 0 H HIS A 31 21.093 -4.022 4.721 1.00 0.00 H new ATOM 0 HA HIS A 31 23.060 -5.998 5.818 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.168 -4.285 6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.277 -5.792 6.855 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.124 -8.078 7.896 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.638 -5.535 10.779 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.438 -7.979 10.097 1.00 0.00 H new HETATM 429 N CGU A 32 21.671 -7.003 3.573 1.00 0.00 N HETATM 430 CA CGU A 32 21.154 -8.072 2.678 1.00 0.00 C HETATM 431 C CGU A 32 22.273 -9.094 2.463 1.00 0.00 C HETATM 432 O CGU A 32 22.901 -9.546 3.401 1.00 0.00 O HETATM 433 CB CGU A 32 20.709 -7.344 1.388 1.00 0.00 C HETATM 434 CG CGU A 32 19.675 -8.176 0.577 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.293 -8.005 1.242 1.00 0.00 C HETATM 436 CD2 CGU A 32 19.841 -7.801 -0.911 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.822 -8.990 1.783 1.00 0.00 O HETATM 438 OE21 CGU A 32 19.511 -6.668 -1.226 1.00 0.00 O HETATM 0 HG CGU A 32 19.825 -9.256 0.591 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.274 -6.379 1.648 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.581 -7.143 0.766 1.00 0.00 H new HETATM 0 HA CGU A 32 20.307 -8.631 3.077 1.00 0.00 H new ATOM 444 N ASP A 33 22.469 -9.414 1.218 1.00 0.00 N ATOM 445 CA ASP A 33 23.514 -10.392 0.793 1.00 0.00 C ATOM 446 C ASP A 33 24.246 -9.852 -0.445 1.00 0.00 C ATOM 447 O ASP A 33 24.709 -10.596 -1.288 1.00 0.00 O ATOM 448 CB ASP A 33 22.811 -11.736 0.492 1.00 0.00 C ATOM 449 CG ASP A 33 23.828 -12.887 0.597 1.00 0.00 C ATOM 450 OD1 ASP A 33 24.094 -13.274 1.722 1.00 0.00 O ATOM 451 OD2 ASP A 33 24.281 -13.313 -0.454 1.00 0.00 O ATOM 0 H ASP A 33 21.928 -9.024 0.446 1.00 0.00 H new ATOM 0 HA ASP A 33 24.256 -10.542 1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 33 21.993 -11.895 1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 33 22.374 -11.714 -0.506 1.00 0.00 H new ATOM 456 N VAL A 34 24.322 -8.548 -0.496 1.00 0.00 N ATOM 457 CA VAL A 34 25.003 -7.853 -1.634 1.00 0.00 C ATOM 458 C VAL A 34 26.512 -7.754 -1.335 1.00 0.00 C ATOM 459 O VAL A 34 27.265 -8.107 -2.228 1.00 0.00 O ATOM 460 CB VAL A 34 24.381 -6.435 -1.799 1.00 0.00 C ATOM 461 CG1 VAL A 34 25.023 -5.723 -3.010 1.00 0.00 C ATOM 462 CG2 VAL A 34 22.862 -6.560 -2.045 1.00 0.00 C ATOM 463 OXT VAL A 34 26.827 -7.331 -0.234 1.00 0.00 O ATOM 0 H VAL A 34 23.936 -7.924 0.212 1.00 0.00 H new ATOM 0 HA VAL A 34 24.867 -8.411 -2.560 1.00 0.00 H new ATOM 0 HB VAL A 34 24.564 -5.860 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 34 24.586 -4.731 -3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 34 26.097 -5.630 -2.850 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.840 -6.305 -3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 34 22.429 -5.566 -2.160 1.00 0.00 H new ATOM 0 HG22 VAL A 34 22.687 -7.139 -2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 34 22.396 -7.063 -1.197 1.00 0.00 H new TER 473 VAL A 34