USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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 -172:sc= 0.549 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 -141:sc= -0.209 (180deg=-1.42!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.68 K(o=-1.7,f=-0.29) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= 0.479 (180deg=-0.479) USER MOD Single : A 31 HIS : no HD1:sc= -0.0965 X(o=-0.097,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.340 8.740 3.755 1.00 0.00 N ATOM 2 CA ALA A 1 8.470 9.065 2.307 1.00 0.00 C ATOM 3 C ALA A 1 9.803 8.498 1.788 1.00 0.00 C ATOM 4 O ALA A 1 10.658 9.218 1.306 1.00 0.00 O ATOM 5 CB ALA A 1 8.421 10.598 2.127 1.00 0.00 C ATOM 0 H1 ALA A 1 7.442 9.119 4.117 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.357 7.708 3.882 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.131 9.166 4.279 1.00 0.00 H new ATOM 0 HA ALA A 1 7.652 8.621 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.516 10.843 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.472 10.978 2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.241 11.056 2.680 1.00 0.00 H new ATOM 13 N CYS A 2 9.926 7.199 1.913 1.00 0.00 N ATOM 14 CA CYS A 2 11.148 6.470 1.465 1.00 0.00 C ATOM 15 C CYS A 2 10.812 5.517 0.302 1.00 0.00 C ATOM 16 O CYS A 2 9.676 5.422 -0.119 1.00 0.00 O ATOM 17 CB CYS A 2 11.692 5.678 2.663 1.00 0.00 C ATOM 18 SG CYS A 2 10.555 4.560 3.518 1.00 0.00 S ATOM 0 H CYS A 2 9.208 6.599 2.319 1.00 0.00 H new ATOM 0 HA CYS A 2 11.896 7.178 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.544 5.091 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.072 6.393 3.393 1.00 0.00 H new ATOM 23 N SER A 3 11.832 4.845 -0.172 1.00 0.00 N ATOM 24 CA SER A 3 11.693 3.869 -1.302 1.00 0.00 C ATOM 25 C SER A 3 11.893 2.450 -0.751 1.00 0.00 C ATOM 26 O SER A 3 12.542 2.293 0.261 1.00 0.00 O ATOM 27 CB SER A 3 12.761 4.177 -2.358 1.00 0.00 C ATOM 28 OG SER A 3 12.126 5.098 -3.233 1.00 0.00 O ATOM 0 H SER A 3 12.783 4.934 0.187 1.00 0.00 H new ATOM 0 HA SER A 3 10.706 3.947 -1.757 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.655 4.607 -1.907 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.072 3.275 -2.885 1.00 0.00 H new ATOM 0 HG SER A 3 12.695 5.250 -4.016 1.00 0.00 H new ATOM 34 N GLY A 4 11.345 1.466 -1.419 1.00 0.00 N ATOM 35 CA GLY A 4 11.493 0.050 -0.949 1.00 0.00 C ATOM 36 C GLY A 4 12.539 -0.627 -1.833 1.00 0.00 C ATOM 37 O GLY A 4 12.935 -0.064 -2.834 1.00 0.00 O ATOM 0 H GLY A 4 10.799 1.581 -2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.801 0.024 0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.540 -0.476 -1.013 1.00 0.00 H new ATOM 41 N ARG A 5 12.969 -1.812 -1.472 1.00 0.00 N ATOM 42 CA ARG A 5 13.994 -2.488 -2.326 1.00 0.00 C ATOM 43 C ARG A 5 13.455 -2.706 -3.752 1.00 0.00 C ATOM 44 O ARG A 5 12.508 -3.443 -3.953 1.00 0.00 O ATOM 45 CB ARG A 5 14.376 -3.854 -1.708 1.00 0.00 C ATOM 46 CG ARG A 5 15.870 -4.085 -1.998 1.00 0.00 C ATOM 47 CD ARG A 5 16.390 -5.297 -1.226 1.00 0.00 C ATOM 48 NE ARG A 5 15.951 -6.535 -1.933 1.00 0.00 N ATOM 49 CZ ARG A 5 16.359 -7.700 -1.510 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.690 -8.294 -0.560 1.00 0.00 N ATOM 51 NH2 ARG A 5 17.422 -8.236 -2.043 1.00 0.00 N ATOM 0 H ARG A 5 12.665 -2.328 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 5 14.875 -1.848 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.188 -3.856 -0.634 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.773 -4.653 -2.139 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.018 -4.238 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.441 -3.199 -1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.477 -5.265 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.007 -5.288 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 5 15.335 -6.471 -2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 5 14.864 -7.847 -0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.993 -9.205 -0.216 1.00 0.00 H new ATOM 0 HH21 ARG A 5 17.925 -7.745 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 5 17.750 -9.146 -1.721 1.00 0.00 H new ATOM 65 N GLY A 6 14.084 -2.046 -4.690 1.00 0.00 N ATOM 66 CA GLY A 6 13.681 -2.148 -6.129 1.00 0.00 C ATOM 67 C GLY A 6 13.226 -0.778 -6.651 1.00 0.00 C ATOM 68 O GLY A 6 13.242 -0.538 -7.841 1.00 0.00 O ATOM 0 H GLY A 6 14.876 -1.427 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 6 14.519 -2.512 -6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.874 -2.873 -6.238 1.00 0.00 H new ATOM 72 N SER A 7 12.836 0.079 -5.739 1.00 0.00 N ATOM 73 CA SER A 7 12.368 1.452 -6.106 1.00 0.00 C ATOM 74 C SER A 7 13.628 2.304 -6.254 1.00 0.00 C ATOM 75 O SER A 7 14.663 1.941 -5.737 1.00 0.00 O ATOM 76 CB SER A 7 11.488 2.026 -4.985 1.00 0.00 C ATOM 77 OG SER A 7 10.296 1.257 -5.024 1.00 0.00 O ATOM 0 H SER A 7 12.822 -0.119 -4.738 1.00 0.00 H new ATOM 0 HA SER A 7 11.779 1.438 -7.023 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.980 1.943 -4.016 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.281 3.084 -5.148 1.00 0.00 H new ATOM 0 HG SER A 7 9.682 1.570 -4.327 1.00 0.00 H new ATOM 83 N ARG A 8 13.530 3.408 -6.944 1.00 0.00 N ATOM 84 CA ARG A 8 14.729 4.281 -7.122 1.00 0.00 C ATOM 85 C ARG A 8 15.000 5.054 -5.824 1.00 0.00 C ATOM 86 O ARG A 8 14.463 4.739 -4.780 1.00 0.00 O ATOM 87 CB ARG A 8 14.460 5.250 -8.306 1.00 0.00 C ATOM 88 CG ARG A 8 13.435 6.330 -7.891 1.00 0.00 C ATOM 89 CD ARG A 8 12.946 7.104 -9.124 1.00 0.00 C ATOM 90 NE ARG A 8 12.131 6.183 -9.972 1.00 0.00 N ATOM 91 CZ ARG A 8 12.166 6.300 -11.271 1.00 0.00 C ATOM 92 NH1 ARG A 8 13.078 5.647 -11.933 1.00 0.00 N ATOM 93 NH2 ARG A 8 11.288 7.064 -11.861 1.00 0.00 N ATOM 0 H ARG A 8 12.677 3.743 -7.391 1.00 0.00 H new ATOM 0 HA ARG A 8 15.611 3.682 -7.346 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.392 5.723 -8.617 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.084 4.692 -9.164 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.589 5.863 -7.387 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.890 7.018 -7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.350 7.964 -8.819 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.794 7.489 -9.690 1.00 0.00 H new ATOM 0 HE ARG A 8 11.550 5.466 -9.538 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.746 5.059 -11.435 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.124 5.724 -12.949 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.588 7.559 -11.307 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.301 7.167 -12.876 1.00 0.00 H new ATOM 107 N CYS A 9 15.835 6.050 -5.944 1.00 0.00 N ATOM 108 CA CYS A 9 16.197 6.893 -4.775 1.00 0.00 C ATOM 109 C CYS A 9 16.770 8.256 -5.239 1.00 0.00 C ATOM 110 O CYS A 9 17.645 8.278 -6.083 1.00 0.00 O ATOM 111 CB CYS A 9 17.225 6.122 -3.931 1.00 0.00 C ATOM 112 SG CYS A 9 18.324 4.976 -4.799 1.00 0.00 S ATOM 0 H CYS A 9 16.288 6.317 -6.818 1.00 0.00 H new ATOM 0 HA CYS A 9 15.311 7.104 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.844 6.850 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 9 16.683 5.559 -3.172 1.00 0.00 H new HETATM 117 N HYP A 10 16.276 9.351 -4.690 1.00 0.00 N HETATM 118 CA HYP A 10 15.177 9.361 -3.687 1.00 0.00 C HETATM 119 C HYP A 10 13.807 9.038 -4.348 1.00 0.00 C HETATM 120 O HYP A 10 13.735 9.012 -5.562 1.00 0.00 O HETATM 121 CB HYP A 10 15.198 10.753 -3.059 1.00 0.00 C HETATM 122 CG HYP A 10 16.141 11.619 -3.950 1.00 0.00 C HETATM 123 CD HYP A 10 16.775 10.711 -5.019 1.00 0.00 C HETATM 124 OD1 HYP A 10 17.213 11.999 -3.096 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.864 10.755 -4.983 1.00 0.00 H new HETATM 0 HD22 HYP A 10 16.477 11.012 -6.023 1.00 0.00 H new HETATM 0 HG HYP A 10 15.607 12.454 -4.404 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.851 12.550 -3.597 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.195 11.179 -3.024 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.562 10.711 -2.033 1.00 0.00 H new HETATM 0 HA HYP A 10 15.319 8.592 -2.928 1.00 0.00 H new HETATM 132 N HYP A 11 12.765 8.801 -3.571 1.00 0.00 N HETATM 133 CA HYP A 11 12.734 8.964 -2.083 1.00 0.00 C HETATM 134 C HYP A 11 13.778 8.057 -1.429 1.00 0.00 C HETATM 135 O HYP A 11 13.820 6.884 -1.738 1.00 0.00 O HETATM 136 CB HYP A 11 11.305 8.614 -1.649 1.00 0.00 C HETATM 137 CG HYP A 11 10.563 8.105 -2.914 1.00 0.00 C HETATM 138 CD HYP A 11 11.474 8.324 -4.137 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.468 8.995 -3.092 1.00 0.00 O HETATM 0 HD23 HYP A 11 11.047 9.057 -4.821 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.607 7.401 -4.701 1.00 0.00 H new HETATM 0 HG HYP A 11 10.277 7.058 -2.815 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.955 8.728 -3.883 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.313 7.849 -0.872 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.803 9.487 -1.232 1.00 0.00 H new HETATM 0 HA HYP A 11 12.983 9.979 -1.774 1.00 0.00 H new ATOM 147 N GLN A 12 14.585 8.630 -0.564 1.00 0.00 N ATOM 148 CA GLN A 12 15.660 7.859 0.151 1.00 0.00 C ATOM 149 C GLN A 12 15.144 6.478 0.560 1.00 0.00 C ATOM 150 O GLN A 12 14.109 6.389 1.185 1.00 0.00 O ATOM 151 CB GLN A 12 16.090 8.662 1.393 1.00 0.00 C ATOM 152 CG GLN A 12 17.356 8.030 2.003 1.00 0.00 C ATOM 153 CD GLN A 12 17.867 8.928 3.136 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.481 8.788 4.281 1.00 0.00 O ATOM 155 NE2 GLN A 12 18.736 9.861 2.859 1.00 0.00 N ATOM 0 H GLN A 12 14.544 9.619 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 12 16.514 7.714 -0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.285 9.699 1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.286 8.672 2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.133 7.033 2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.125 7.914 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.064 9.984 1.901 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.087 10.467 3.600 1.00 0.00 H new ATOM 164 N CYS A 13 15.863 5.441 0.205 1.00 0.00 N ATOM 165 CA CYS A 13 15.405 4.065 0.571 1.00 0.00 C ATOM 166 C CYS A 13 15.199 3.956 2.089 1.00 0.00 C ATOM 167 O CYS A 13 15.972 4.478 2.870 1.00 0.00 O ATOM 168 CB CYS A 13 16.453 3.049 0.101 1.00 0.00 C ATOM 169 SG CYS A 13 17.438 3.474 -1.357 1.00 0.00 S ATOM 0 H CYS A 13 16.738 5.486 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 13 14.452 3.857 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.139 2.867 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 13 15.941 2.108 -0.102 1.00 0.00 H new ATOM 174 N CYS A 14 14.143 3.271 2.437 1.00 0.00 N ATOM 175 CA CYS A 14 13.760 3.054 3.862 1.00 0.00 C ATOM 176 C CYS A 14 14.843 2.309 4.652 1.00 0.00 C ATOM 177 O CYS A 14 15.812 1.835 4.090 1.00 0.00 O ATOM 178 CB CYS A 14 12.448 2.252 3.902 1.00 0.00 C ATOM 179 SG CYS A 14 11.112 2.760 2.791 1.00 0.00 S ATOM 0 H CYS A 14 13.508 2.838 1.767 1.00 0.00 H new ATOM 0 HA CYS A 14 13.635 4.030 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.686 1.211 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.066 2.286 4.922 1.00 0.00 H new ATOM 184 N MET A 15 14.631 2.234 5.944 1.00 0.00 N ATOM 185 CA MET A 15 15.598 1.538 6.838 1.00 0.00 C ATOM 186 C MET A 15 15.692 0.068 6.428 1.00 0.00 C ATOM 187 O MET A 15 14.743 -0.686 6.529 1.00 0.00 O ATOM 188 CB MET A 15 15.105 1.677 8.298 1.00 0.00 C ATOM 189 CG MET A 15 16.177 1.185 9.293 1.00 0.00 C ATOM 190 SD MET A 15 17.533 2.322 9.691 1.00 0.00 S ATOM 191 CE MET A 15 18.765 1.776 8.479 1.00 0.00 C ATOM 0 H MET A 15 13.820 2.631 6.418 1.00 0.00 H new ATOM 0 HA MET A 15 16.591 1.981 6.756 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.862 2.719 8.506 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.188 1.103 8.432 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.676 0.920 10.224 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.612 0.269 8.893 1.00 0.00 H new ATOM 0 HE1 MET A 15 19.755 1.791 8.935 1.00 0.00 H new ATOM 0 HE2 MET A 15 18.530 0.763 8.153 1.00 0.00 H new ATOM 0 HE3 MET A 15 18.751 2.446 7.619 1.00 0.00 H new ATOM 201 N GLY A 16 16.869 -0.264 5.971 1.00 0.00 N ATOM 202 CA GLY A 16 17.185 -1.633 5.510 1.00 0.00 C ATOM 203 C GLY A 16 17.956 -1.481 4.214 1.00 0.00 C ATOM 204 O GLY A 16 18.978 -2.104 4.001 1.00 0.00 O ATOM 0 H GLY A 16 17.650 0.389 5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 16 17.777 -2.166 6.254 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.274 -2.210 5.354 1.00 0.00 H new ATOM 208 N LEU A 17 17.411 -0.629 3.386 1.00 0.00 N ATOM 209 CA LEU A 17 18.001 -0.337 2.068 1.00 0.00 C ATOM 210 C LEU A 17 19.128 0.699 2.037 1.00 0.00 C ATOM 211 O LEU A 17 19.412 1.404 2.987 1.00 0.00 O ATOM 212 CB LEU A 17 16.887 0.152 1.154 1.00 0.00 C ATOM 213 CG LEU A 17 15.754 -0.837 0.863 1.00 0.00 C ATOM 214 CD1 LEU A 17 16.079 -2.277 1.153 1.00 0.00 C ATOM 215 CD2 LEU A 17 14.435 -0.419 1.512 1.00 0.00 C ATOM 0 H LEU A 17 16.554 -0.113 3.585 1.00 0.00 H new ATOM 0 HA LEU A 17 18.464 -1.271 1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.452 1.048 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.332 0.450 0.204 1.00 0.00 H new ATOM 0 HG LEU A 17 15.630 -0.786 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.216 -2.900 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.929 -2.588 0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.328 -2.388 2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.665 -1.153 1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.563 -0.363 2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.135 0.557 1.131 1.00 0.00 H new ATOM 227 N ARG A 18 19.710 0.702 0.869 1.00 0.00 N ATOM 228 CA ARG A 18 20.835 1.585 0.469 1.00 0.00 C ATOM 229 C ARG A 18 20.573 1.851 -1.012 1.00 0.00 C ATOM 230 O ARG A 18 20.092 0.987 -1.719 1.00 0.00 O ATOM 231 CB ARG A 18 22.181 0.877 0.628 1.00 0.00 C ATOM 232 CG ARG A 18 22.024 -0.649 0.605 1.00 0.00 C ATOM 233 CD ARG A 18 23.365 -1.311 0.260 1.00 0.00 C ATOM 234 NE ARG A 18 23.719 -0.912 -1.132 1.00 0.00 N ATOM 235 CZ ARG A 18 24.933 -1.086 -1.574 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.322 -2.288 -1.898 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.716 -0.047 -1.676 1.00 0.00 N ATOM 0 H ARG A 18 19.421 0.073 0.120 1.00 0.00 H new ATOM 0 HA ARG A 18 20.885 2.487 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.852 1.186 -0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.644 1.181 1.567 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.675 -1.001 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.269 -0.934 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.140 -0.994 0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.289 -2.395 0.340 1.00 0.00 H new ATOM 0 HE ARG A 18 23.010 -0.502 -1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.680 -3.075 -1.804 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.269 -2.441 -2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.374 0.877 -1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.670 -0.159 -2.019 1.00 0.00 H new ATOM 251 N CYS A 19 20.908 3.040 -1.422 1.00 0.00 N ATOM 252 CA CYS A 19 20.697 3.445 -2.847 1.00 0.00 C ATOM 253 C CYS A 19 21.758 2.960 -3.845 1.00 0.00 C ATOM 254 O CYS A 19 22.879 3.430 -3.841 1.00 0.00 O ATOM 255 CB CYS A 19 20.613 4.979 -2.896 1.00 0.00 C ATOM 256 SG CYS A 19 20.177 5.714 -4.492 1.00 0.00 S ATOM 0 H CYS A 19 21.323 3.759 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 19 19.776 2.958 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.879 5.304 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.577 5.383 -2.586 1.00 0.00 H new ATOM 261 N GLY A 20 21.360 2.022 -4.673 1.00 0.00 N ATOM 262 CA GLY A 20 22.285 1.462 -5.704 1.00 0.00 C ATOM 263 C GLY A 20 22.197 2.353 -6.943 1.00 0.00 C ATOM 264 O GLY A 20 21.186 2.358 -7.620 1.00 0.00 O ATOM 0 H GLY A 20 20.423 1.618 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.307 1.434 -5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.008 0.437 -5.950 1.00 0.00 H new ATOM 268 N ARG A 21 23.258 3.077 -7.193 1.00 0.00 N ATOM 269 CA ARG A 21 23.318 3.996 -8.370 1.00 0.00 C ATOM 270 C ARG A 21 23.072 3.243 -9.687 1.00 0.00 C ATOM 271 O ARG A 21 23.415 2.084 -9.817 1.00 0.00 O ATOM 272 CB ARG A 21 24.713 4.674 -8.392 1.00 0.00 C ATOM 273 CG ARG A 21 24.582 6.194 -8.125 1.00 0.00 C ATOM 274 CD ARG A 21 24.596 6.964 -9.466 1.00 0.00 C ATOM 275 NE ARG A 21 24.186 8.379 -9.218 1.00 0.00 N ATOM 276 CZ ARG A 21 24.934 9.162 -8.488 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.935 9.785 -9.047 1.00 0.00 N ATOM 278 NH2 ARG A 21 24.653 9.295 -7.221 1.00 0.00 N ATOM 0 H ARG A 21 24.102 3.070 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 21 22.533 4.746 -8.276 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.356 4.220 -7.638 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.189 4.508 -9.358 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.657 6.400 -7.587 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.402 6.533 -7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.592 6.932 -9.908 1.00 0.00 H new ATOM 0 HD3 ARG A 21 23.917 6.494 -10.177 1.00 0.00 H new ATOM 0 HE ARG A 21 23.319 8.735 -9.620 1.00 0.00 H new ATOM 0 HH11 ARG A 21 26.124 9.657 -10.041 1.00 0.00 H new ATOM 0 HH12 ARG A 21 26.528 10.400 -8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 21 23.862 8.792 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.224 9.902 -6.633 1.00 0.00 H new ATOM 292 N GLY A 22 22.481 3.943 -10.619 1.00 0.00 N ATOM 293 CA GLY A 22 22.173 3.347 -11.954 1.00 0.00 C ATOM 294 C GLY A 22 21.253 4.277 -12.748 1.00 0.00 C ATOM 295 O GLY A 22 21.207 5.468 -12.502 1.00 0.00 O ATOM 0 H GLY A 22 22.194 4.916 -10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.097 3.178 -12.507 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.697 2.375 -11.825 1.00 0.00 H new ATOM 299 N ASN A 23 20.547 3.697 -13.684 1.00 0.00 N ATOM 300 CA ASN A 23 19.606 4.489 -14.533 1.00 0.00 C ATOM 301 C ASN A 23 18.571 3.531 -15.172 1.00 0.00 C ATOM 302 O ASN A 23 18.897 2.856 -16.130 1.00 0.00 O ATOM 303 CB ASN A 23 20.412 5.219 -15.634 1.00 0.00 C ATOM 304 CG ASN A 23 19.452 6.038 -16.507 1.00 0.00 C ATOM 305 OD1 ASN A 23 19.147 5.676 -17.626 1.00 0.00 O ATOM 306 ND2 ASN A 23 18.954 7.146 -16.031 1.00 0.00 N ATOM 0 H ASN A 23 20.582 2.700 -13.899 1.00 0.00 H new ATOM 0 HA ASN A 23 19.081 5.227 -13.927 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.158 5.873 -15.182 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.951 4.496 -16.246 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.313 7.702 -16.597 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.205 7.456 -15.092 1.00 0.00 H new ATOM 313 N PRO A 24 17.365 3.483 -14.646 1.00 0.00 N ATOM 314 CA PRO A 24 16.929 4.218 -13.427 1.00 0.00 C ATOM 315 C PRO A 24 17.613 3.650 -12.173 1.00 0.00 C ATOM 316 O PRO A 24 17.783 2.451 -12.065 1.00 0.00 O ATOM 317 CB PRO A 24 15.412 4.063 -13.370 1.00 0.00 C ATOM 318 CG PRO A 24 15.040 2.928 -14.362 1.00 0.00 C ATOM 319 CD PRO A 24 16.281 2.657 -15.242 1.00 0.00 C ATOM 0 HA PRO A 24 17.209 5.271 -13.464 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.086 3.816 -12.360 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.918 4.995 -13.645 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.748 2.027 -13.822 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.189 3.220 -14.978 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.544 1.599 -15.238 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.097 2.936 -16.280 1.00 0.00 H new ATOM 327 N GLN A 25 17.987 4.528 -11.273 1.00 0.00 N ATOM 328 CA GLN A 25 18.660 4.093 -10.000 1.00 0.00 C ATOM 329 C GLN A 25 17.737 3.107 -9.269 1.00 0.00 C ATOM 330 O GLN A 25 16.539 3.138 -9.487 1.00 0.00 O ATOM 331 CB GLN A 25 18.912 5.314 -9.096 1.00 0.00 C ATOM 332 CG GLN A 25 19.807 6.324 -9.832 1.00 0.00 C ATOM 333 CD GLN A 25 20.181 7.475 -8.892 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.334 8.120 -8.306 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.442 7.764 -8.721 1.00 0.00 N ATOM 0 H GLN A 25 17.855 5.535 -11.363 1.00 0.00 H new ATOM 0 HA GLN A 25 19.613 3.619 -10.234 1.00 0.00 H new ATOM 0 HB2 GLN A 25 17.965 5.781 -8.826 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.388 5.000 -8.167 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.709 5.829 -10.191 1.00 0.00 H new ATOM 0 HG3 GLN A 25 19.287 6.713 -10.707 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.159 7.227 -9.209 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.711 8.527 -8.099 1.00 0.00 H new ATOM 344 N LYS A 26 18.305 2.271 -8.433 1.00 0.00 N ATOM 345 CA LYS A 26 17.477 1.272 -7.683 1.00 0.00 C ATOM 346 C LYS A 26 18.100 0.851 -6.345 1.00 0.00 C ATOM 347 O LYS A 26 19.255 0.478 -6.272 1.00 0.00 O ATOM 348 CB LYS A 26 17.280 0.003 -8.550 1.00 0.00 C ATOM 349 CG LYS A 26 16.182 0.247 -9.606 1.00 0.00 C ATOM 350 CD LYS A 26 15.670 -1.097 -10.164 1.00 0.00 C ATOM 351 CE LYS A 26 14.625 -0.828 -11.267 1.00 0.00 C ATOM 352 NZ LYS A 26 13.590 0.125 -10.772 1.00 0.00 N ATOM 0 H LYS A 26 19.305 2.237 -8.237 1.00 0.00 H new ATOM 0 HA LYS A 26 16.526 1.760 -7.468 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.217 -0.260 -9.042 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.005 -0.840 -7.917 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.356 0.802 -9.161 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.577 0.859 -10.417 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.501 -1.676 -10.568 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.227 -1.690 -9.364 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.115 -0.418 -12.150 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.154 -1.764 -11.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.702 -0.026 -11.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.428 -0.034 -9.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.917 1.101 -10.921 1.00 0.00 H new ATOM 366 N CYS A 27 17.288 0.940 -5.325 1.00 0.00 N ATOM 367 CA CYS A 27 17.704 0.569 -3.953 1.00 0.00 C ATOM 368 C CYS A 27 17.814 -0.952 -3.808 1.00 0.00 C ATOM 369 O CYS A 27 17.104 -1.710 -4.439 1.00 0.00 O ATOM 370 CB CYS A 27 16.679 1.066 -2.929 1.00 0.00 C ATOM 371 SG CYS A 27 16.288 2.830 -2.885 1.00 0.00 S ATOM 0 H CYS A 27 16.324 1.266 -5.396 1.00 0.00 H new ATOM 0 HA CYS A 27 18.675 1.031 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.749 0.525 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.035 0.781 -1.939 1.00 0.00 H new ATOM 376 N ILE A 28 18.726 -1.316 -2.955 1.00 0.00 N ATOM 377 CA ILE A 28 19.022 -2.738 -2.631 1.00 0.00 C ATOM 378 C ILE A 28 19.112 -2.735 -1.104 1.00 0.00 C ATOM 379 O ILE A 28 18.797 -1.733 -0.496 1.00 0.00 O ATOM 380 CB ILE A 28 20.362 -3.159 -3.254 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.455 -2.116 -2.868 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.191 -3.350 -4.785 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.688 -1.071 -3.941 1.00 0.00 C ATOM 0 H ILE A 28 19.307 -0.651 -2.444 1.00 0.00 H new ATOM 0 HA ILE A 28 18.276 -3.435 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 28 20.692 -4.121 -2.863 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.163 -1.619 -1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.391 -2.637 -2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 28 21.143 -3.648 -5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.446 -4.123 -4.974 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.863 -2.413 -5.234 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.460 -0.376 -3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 28 22.009 -1.559 -4.861 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.763 -0.525 -4.124 1.00 0.00 H new ATOM 395 N GLY A 29 19.550 -3.821 -0.531 1.00 0.00 N ATOM 396 CA GLY A 29 19.664 -3.905 0.952 1.00 0.00 C ATOM 397 C GLY A 29 21.110 -3.891 1.438 1.00 0.00 C ATOM 398 O GLY A 29 21.980 -4.488 0.833 1.00 0.00 O ATOM 0 H GLY A 29 19.837 -4.662 -1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.127 -3.069 1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.179 -4.818 1.298 1.00 0.00 H new ATOM 402 N ALA A 30 21.298 -3.194 2.531 1.00 0.00 N ATOM 403 CA ALA A 30 22.647 -3.060 3.169 1.00 0.00 C ATOM 404 C ALA A 30 22.806 -4.220 4.157 1.00 0.00 C ATOM 405 O ALA A 30 23.831 -4.871 4.208 1.00 0.00 O ATOM 406 CB ALA A 30 22.728 -1.711 3.912 1.00 0.00 C ATOM 0 H ALA A 30 20.553 -2.699 3.021 1.00 0.00 H new ATOM 0 HA ALA A 30 23.440 -3.090 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.708 -1.610 4.377 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.577 -0.896 3.204 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.956 -1.672 4.680 1.00 0.00 H new ATOM 412 N HIS A 31 21.754 -4.427 4.910 1.00 0.00 N ATOM 413 CA HIS A 31 21.713 -5.516 5.938 1.00 0.00 C ATOM 414 C HIS A 31 21.029 -6.736 5.293 1.00 0.00 C ATOM 415 O HIS A 31 20.178 -7.380 5.877 1.00 0.00 O ATOM 416 CB HIS A 31 20.918 -4.987 7.154 1.00 0.00 C ATOM 417 CG HIS A 31 21.134 -5.907 8.360 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.272 -6.143 8.927 1.00 0.00 N ATOM 419 CD2 HIS A 31 20.229 -6.660 9.089 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.106 -6.961 9.915 1.00 0.00 C ATOM 421 NE2 HIS A 31 20.851 -7.311 10.051 1.00 0.00 N ATOM 0 H HIS A 31 20.900 -3.873 4.854 1.00 0.00 H new ATOM 0 HA HIS A 31 22.706 -5.811 6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.239 -3.974 7.396 1.00 0.00 H new ATOM 0 HB3 HIS A 31 19.857 -4.935 6.911 1.00 0.00 H new ATOM 0 HD2 HIS A 31 19.167 -6.707 8.897 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.905 -7.313 10.551 1.00 0.00 H new ATOM 0 HE2 HIS A 31 20.448 -7.943 10.743 1.00 0.00 H new HETATM 429 N CGU A 32 21.449 -7.007 4.083 1.00 0.00 N HETATM 430 CA CGU A 32 20.902 -8.149 3.295 1.00 0.00 C HETATM 431 C CGU A 32 21.791 -9.370 3.557 1.00 0.00 C HETATM 432 O CGU A 32 22.521 -9.838 2.704 1.00 0.00 O HETATM 433 CB CGU A 32 20.906 -7.725 1.811 1.00 0.00 C HETATM 434 CG CGU A 32 19.735 -8.407 1.030 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.961 -7.267 0.341 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.283 -9.601 0.224 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.919 -6.933 0.877 1.00 0.00 O HETATM 438 OE21 CGU A 32 20.680 -10.544 0.885 1.00 0.00 O HETATM 0 HG CGU A 32 18.975 -8.914 1.625 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.814 -6.641 1.738 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.858 -7.995 1.354 1.00 0.00 H new HETATM 0 HA CGU A 32 19.882 -8.411 3.577 1.00 0.00 H new ATOM 444 N ASP A 33 21.693 -9.842 4.769 1.00 0.00 N ATOM 445 CA ASP A 33 22.484 -11.028 5.205 1.00 0.00 C ATOM 446 C ASP A 33 21.681 -12.313 4.935 1.00 0.00 C ATOM 447 O ASP A 33 21.624 -13.202 5.765 1.00 0.00 O ATOM 448 CB ASP A 33 22.799 -10.863 6.718 1.00 0.00 C ATOM 449 CG ASP A 33 22.974 -9.375 7.084 1.00 0.00 C ATOM 450 OD1 ASP A 33 24.069 -8.878 6.883 1.00 0.00 O ATOM 451 OD2 ASP A 33 21.990 -8.820 7.544 1.00 0.00 O ATOM 0 H ASP A 33 21.087 -9.449 5.489 1.00 0.00 H new ATOM 0 HA ASP A 33 23.419 -11.102 4.649 1.00 0.00 H new ATOM 0 HB2 ASP A 33 21.993 -11.295 7.311 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.707 -11.412 6.967 1.00 0.00 H new ATOM 456 N VAL A 34 21.083 -12.367 3.768 1.00 0.00 N ATOM 457 CA VAL A 34 20.266 -13.563 3.373 1.00 0.00 C ATOM 458 C VAL A 34 20.629 -14.049 1.951 1.00 0.00 C ATOM 459 O VAL A 34 21.216 -13.267 1.222 1.00 0.00 O ATOM 460 CB VAL A 34 18.759 -13.148 3.484 1.00 0.00 C ATOM 461 CG1 VAL A 34 18.422 -11.982 2.522 1.00 0.00 C ATOM 462 CG2 VAL A 34 17.827 -14.346 3.196 1.00 0.00 C ATOM 463 OXT VAL A 34 20.298 -15.189 1.666 1.00 0.00 O ATOM 0 H VAL A 34 21.125 -11.628 3.066 1.00 0.00 H new ATOM 0 HA VAL A 34 20.472 -14.405 4.033 1.00 0.00 H new ATOM 0 HB VAL A 34 18.595 -12.813 4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.369 -11.719 2.624 1.00 0.00 H new ATOM 0 HG12 VAL A 34 19.038 -11.117 2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.621 -12.288 1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.788 -14.027 3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 34 18.012 -14.717 2.188 1.00 0.00 H new ATOM 0 HG23 VAL A 34 18.023 -15.140 3.916 1.00 0.00 H new TER 473 VAL A 34