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 Set 1.1: A 3 SER OG : rot -134:sc= 1.26 USER MOD Set 1.2: A 7 SER OG : rot 51:sc= 0.29 USER MOD Single : A 1 ALA N :NH3+ -95:sc= 0.0653 (180deg=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= -0.103 X(o=-0.1,f=-0.048) USER MOD Single : A 25 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc=-0.00978 K(o=-0.0098,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.029 9.158 1.031 1.00 0.00 N ATOM 2 CA ALA A 1 7.643 8.127 1.919 1.00 0.00 C ATOM 3 C ALA A 1 8.848 7.491 1.214 1.00 0.00 C ATOM 4 O ALA A 1 8.908 7.479 0.001 1.00 0.00 O ATOM 5 CB ALA A 1 6.614 7.033 2.247 1.00 0.00 C ATOM 0 H1 ALA A 1 7.412 10.095 1.270 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.249 8.937 0.039 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.998 9.162 1.165 1.00 0.00 H new ATOM 0 HA ALA A 1 7.967 8.606 2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.072 6.286 2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.758 7.479 2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.281 6.558 1.324 1.00 0.00 H new ATOM 13 N CYS A 2 9.757 6.985 2.013 1.00 0.00 N ATOM 14 CA CYS A 2 11.012 6.318 1.527 1.00 0.00 C ATOM 15 C CYS A 2 10.797 5.317 0.367 1.00 0.00 C ATOM 16 O CYS A 2 9.682 4.957 0.041 1.00 0.00 O ATOM 17 CB CYS A 2 11.645 5.588 2.713 1.00 0.00 C ATOM 18 SG CYS A 2 10.603 4.430 3.635 1.00 0.00 S ATOM 0 H CYS A 2 9.677 7.008 3.030 1.00 0.00 H new ATOM 0 HA CYS A 2 11.657 7.100 1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.513 5.040 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.014 6.339 3.412 1.00 0.00 H new ATOM 23 N SER A 3 11.893 4.893 -0.211 1.00 0.00 N ATOM 24 CA SER A 3 11.850 3.921 -1.354 1.00 0.00 C ATOM 25 C SER A 3 11.995 2.489 -0.818 1.00 0.00 C ATOM 26 O SER A 3 12.437 2.314 0.297 1.00 0.00 O ATOM 27 CB SER A 3 12.991 4.282 -2.312 1.00 0.00 C ATOM 28 OG SER A 3 12.910 3.330 -3.354 1.00 0.00 O ATOM 0 H SER A 3 12.832 5.182 0.063 1.00 0.00 H new ATOM 0 HA SER A 3 10.900 3.975 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.879 5.296 -2.695 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.957 4.236 -1.810 1.00 0.00 H new ATOM 0 HG SER A 3 13.804 2.977 -3.545 1.00 0.00 H new ATOM 34 N GLY A 4 11.639 1.513 -1.618 1.00 0.00 N ATOM 35 CA GLY A 4 11.738 0.083 -1.181 1.00 0.00 C ATOM 36 C GLY A 4 12.635 -0.721 -2.114 1.00 0.00 C ATOM 37 O GLY A 4 13.197 -0.187 -3.052 1.00 0.00 O ATOM 0 H GLY A 4 11.281 1.647 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.132 0.037 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.743 -0.362 -1.157 1.00 0.00 H new ATOM 41 N ARG A 5 12.733 -1.996 -1.823 1.00 0.00 N ATOM 42 CA ARG A 5 13.581 -2.897 -2.657 1.00 0.00 C ATOM 43 C ARG A 5 13.011 -2.963 -4.084 1.00 0.00 C ATOM 44 O ARG A 5 12.029 -3.641 -4.322 1.00 0.00 O ATOM 45 CB ARG A 5 13.601 -4.324 -2.040 1.00 0.00 C ATOM 46 CG ARG A 5 14.456 -4.350 -0.757 1.00 0.00 C ATOM 47 CD ARG A 5 14.004 -5.495 0.171 1.00 0.00 C ATOM 48 NE ARG A 5 14.810 -6.710 -0.149 1.00 0.00 N ATOM 49 CZ ARG A 5 14.850 -7.714 0.687 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.232 -7.506 1.918 1.00 0.00 N ATOM 51 NH2 ARG A 5 14.509 -8.898 0.263 1.00 0.00 N ATOM 0 H ARG A 5 12.260 -2.450 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 5 14.598 -2.505 -2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.584 -4.641 -1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 5 14.001 -5.033 -2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.507 -4.478 -1.016 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.370 -3.396 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.142 -5.213 1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.942 -5.698 0.033 1.00 0.00 H new ATOM 0 HE ARG A 5 15.332 -6.757 -1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 5 15.495 -6.568 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.267 -8.282 2.579 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.218 -9.028 -0.706 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.534 -9.694 0.900 1.00 0.00 H new ATOM 65 N GLY A 6 13.645 -2.251 -4.984 1.00 0.00 N ATOM 66 CA GLY A 6 13.195 -2.226 -6.413 1.00 0.00 C ATOM 67 C GLY A 6 13.001 -0.804 -6.949 1.00 0.00 C ATOM 68 O GLY A 6 12.754 -0.633 -8.128 1.00 0.00 O ATOM 0 H GLY A 6 14.466 -1.678 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.929 -2.745 -7.030 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.258 -2.775 -6.504 1.00 0.00 H new ATOM 72 N SER A 7 13.108 0.176 -6.083 1.00 0.00 N ATOM 73 CA SER A 7 12.938 1.603 -6.515 1.00 0.00 C ATOM 74 C SER A 7 14.141 2.402 -6.001 1.00 0.00 C ATOM 75 O SER A 7 14.618 2.152 -4.913 1.00 0.00 O ATOM 76 CB SER A 7 11.608 2.172 -5.933 1.00 0.00 C ATOM 77 OG SER A 7 11.362 1.458 -4.732 1.00 0.00 O ATOM 0 H SER A 7 13.307 0.049 -5.091 1.00 0.00 H new ATOM 0 HA SER A 7 12.889 1.674 -7.602 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.694 3.241 -5.739 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.787 2.041 -6.638 1.00 0.00 H new ATOM 0 HG SER A 7 12.165 1.476 -4.171 1.00 0.00 H new ATOM 83 N ARG A 8 14.590 3.333 -6.805 1.00 0.00 N ATOM 84 CA ARG A 8 15.767 4.196 -6.451 1.00 0.00 C ATOM 85 C ARG A 8 15.458 5.304 -5.431 1.00 0.00 C ATOM 86 O ARG A 8 14.391 5.346 -4.852 1.00 0.00 O ATOM 87 CB ARG A 8 16.299 4.822 -7.753 1.00 0.00 C ATOM 88 CG ARG A 8 15.183 5.630 -8.463 1.00 0.00 C ATOM 89 CD ARG A 8 14.612 4.830 -9.651 1.00 0.00 C ATOM 90 NE ARG A 8 13.178 5.206 -9.806 1.00 0.00 N ATOM 91 CZ ARG A 8 12.535 4.883 -10.897 1.00 0.00 C ATOM 92 NH1 ARG A 8 12.198 3.637 -11.088 1.00 0.00 N ATOM 93 NH2 ARG A 8 12.253 5.820 -11.759 1.00 0.00 N ATOM 0 H ARG A 8 14.181 3.538 -7.717 1.00 0.00 H new ATOM 0 HA ARG A 8 16.506 3.557 -5.968 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.143 5.475 -7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.667 4.039 -8.416 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.386 5.861 -7.756 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.582 6.581 -8.815 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.166 5.053 -10.563 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.709 3.759 -9.472 1.00 0.00 H new ATOM 0 HE ARG A 8 12.700 5.714 -9.062 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.437 2.932 -10.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.696 3.368 -11.934 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.534 6.783 -11.575 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.752 5.590 -12.617 1.00 0.00 H new ATOM 107 N CYS A 9 16.435 6.166 -5.265 1.00 0.00 N ATOM 108 CA CYS A 9 16.330 7.310 -4.324 1.00 0.00 C ATOM 109 C CYS A 9 16.530 8.657 -5.066 1.00 0.00 C ATOM 110 O CYS A 9 17.261 8.707 -6.037 1.00 0.00 O ATOM 111 CB CYS A 9 17.398 7.164 -3.234 1.00 0.00 C ATOM 112 SG CYS A 9 19.100 7.607 -3.662 1.00 0.00 S ATOM 0 H CYS A 9 17.324 6.115 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 9 15.335 7.307 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.096 7.775 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.395 6.127 -2.898 1.00 0.00 H new HETATM 117 N HYP A 10 15.882 9.704 -4.598 1.00 0.00 N HETATM 118 CA HYP A 10 14.829 9.625 -3.554 1.00 0.00 C HETATM 119 C HYP A 10 13.519 9.050 -4.155 1.00 0.00 C HETATM 120 O HYP A 10 13.455 8.834 -5.350 1.00 0.00 O HETATM 121 CB HYP A 10 14.644 11.046 -3.026 1.00 0.00 C HETATM 122 CG HYP A 10 15.455 11.971 -3.991 1.00 0.00 C HETATM 123 CD HYP A 10 16.139 11.092 -5.058 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.519 12.483 -3.199 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.207 11.300 -5.122 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.720 11.268 -6.049 1.00 0.00 H new HETATM 0 HG HYP A 10 14.818 12.729 -4.447 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.077 13.076 -3.744 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.590 11.324 -3.013 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.009 11.133 -2.003 1.00 0.00 H new HETATM 0 HA HYP A 10 15.109 8.955 -2.741 1.00 0.00 H new HETATM 132 N HYP A 11 12.515 8.813 -3.333 1.00 0.00 N HETATM 133 CA HYP A 11 12.558 8.999 -1.853 1.00 0.00 C HETATM 134 C HYP A 11 13.668 8.147 -1.229 1.00 0.00 C HETATM 135 O HYP A 11 13.782 6.983 -1.558 1.00 0.00 O HETATM 136 CB HYP A 11 11.178 8.603 -1.341 1.00 0.00 C HETATM 137 CG HYP A 11 10.357 8.114 -2.564 1.00 0.00 C HETATM 138 CD HYP A 11 11.204 8.320 -3.834 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.268 9.022 -2.668 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.740 9.041 -4.507 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.317 7.390 -4.391 1.00 0.00 H new HETATM 0 HG HYP A 11 10.057 7.071 -2.459 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.704 8.770 -3.429 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.257 7.816 -0.591 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.687 9.451 -0.862 1.00 0.00 H new HETATM 0 HA HYP A 11 12.788 10.029 -1.581 1.00 0.00 H new ATOM 147 N GLN A 12 14.450 8.749 -0.362 1.00 0.00 N ATOM 148 CA GLN A 12 15.576 8.027 0.322 1.00 0.00 C ATOM 149 C GLN A 12 15.109 6.627 0.726 1.00 0.00 C ATOM 150 O GLN A 12 14.120 6.504 1.421 1.00 0.00 O ATOM 151 CB GLN A 12 15.996 8.833 1.562 1.00 0.00 C ATOM 152 CG GLN A 12 16.706 10.137 1.118 1.00 0.00 C ATOM 153 CD GLN A 12 16.227 11.300 1.994 1.00 0.00 C ATOM 154 OE1 GLN A 12 15.212 11.914 1.730 1.00 0.00 O ATOM 155 NE2 GLN A 12 16.927 11.632 3.043 1.00 0.00 N ATOM 0 H GLN A 12 14.354 9.729 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 12 16.429 7.929 -0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.121 9.071 2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.663 8.238 2.186 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.787 10.023 1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.490 10.343 0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.780 11.120 3.270 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.622 12.403 3.637 1.00 0.00 H new ATOM 164 N CYS A 13 15.820 5.619 0.280 1.00 0.00 N ATOM 165 CA CYS A 13 15.432 4.215 0.619 1.00 0.00 C ATOM 166 C CYS A 13 15.194 4.033 2.122 1.00 0.00 C ATOM 167 O CYS A 13 15.935 4.526 2.949 1.00 0.00 O ATOM 168 CB CYS A 13 16.535 3.256 0.159 1.00 0.00 C ATOM 169 SG CYS A 13 17.543 3.708 -1.277 1.00 0.00 S ATOM 0 H CYS A 13 16.652 5.709 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 13 14.497 3.995 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.210 3.102 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.068 2.295 -0.055 1.00 0.00 H new ATOM 174 N CYS A 14 14.137 3.316 2.393 1.00 0.00 N ATOM 175 CA CYS A 14 13.695 3.002 3.782 1.00 0.00 C ATOM 176 C CYS A 14 14.797 2.351 4.628 1.00 0.00 C ATOM 177 O CYS A 14 15.828 1.959 4.114 1.00 0.00 O ATOM 178 CB CYS A 14 12.482 2.069 3.689 1.00 0.00 C ATOM 179 SG CYS A 14 11.041 2.660 2.767 1.00 0.00 S ATOM 0 H CYS A 14 13.535 2.917 1.673 1.00 0.00 H new ATOM 0 HA CYS A 14 13.441 3.936 4.283 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.811 1.134 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.159 1.835 4.703 1.00 0.00 H new ATOM 184 N MET A 15 14.529 2.260 5.907 1.00 0.00 N ATOM 185 CA MET A 15 15.498 1.649 6.861 1.00 0.00 C ATOM 186 C MET A 15 15.848 0.228 6.408 1.00 0.00 C ATOM 187 O MET A 15 14.975 -0.588 6.180 1.00 0.00 O ATOM 188 CB MET A 15 14.856 1.637 8.269 1.00 0.00 C ATOM 189 CG MET A 15 15.772 0.925 9.291 1.00 0.00 C ATOM 190 SD MET A 15 15.655 1.460 11.017 1.00 0.00 S ATOM 191 CE MET A 15 16.930 2.747 10.976 1.00 0.00 C ATOM 0 H MET A 15 13.664 2.590 6.335 1.00 0.00 H new ATOM 0 HA MET A 15 16.421 2.229 6.889 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.668 2.660 8.595 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.891 1.133 8.228 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.556 -0.143 9.252 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.805 1.053 8.966 1.00 0.00 H new ATOM 0 HE1 MET A 15 17.015 3.207 11.961 1.00 0.00 H new ATOM 0 HE2 MET A 15 17.886 2.303 10.699 1.00 0.00 H new ATOM 0 HE3 MET A 15 16.657 3.506 10.243 1.00 0.00 H new ATOM 201 N GLY A 16 17.129 -0.002 6.295 1.00 0.00 N ATOM 202 CA GLY A 16 17.652 -1.322 5.865 1.00 0.00 C ATOM 203 C GLY A 16 18.181 -1.230 4.436 1.00 0.00 C ATOM 204 O GLY A 16 19.105 -1.936 4.093 1.00 0.00 O ATOM 0 H GLY A 16 17.850 0.693 6.489 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.448 -1.644 6.537 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.863 -2.072 5.923 1.00 0.00 H new ATOM 208 N LEU A 17 17.589 -0.368 3.640 1.00 0.00 N ATOM 209 CA LEU A 17 18.037 -0.210 2.228 1.00 0.00 C ATOM 210 C LEU A 17 19.085 0.891 2.053 1.00 0.00 C ATOM 211 O LEU A 17 19.322 1.714 2.914 1.00 0.00 O ATOM 212 CB LEU A 17 16.846 0.134 1.303 1.00 0.00 C ATOM 213 CG LEU A 17 16.059 -1.146 0.902 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.623 -1.056 1.431 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.010 -1.297 -0.635 1.00 0.00 C ATOM 0 H LEU A 17 16.812 0.233 3.914 1.00 0.00 H new ATOM 0 HA LEU A 17 18.480 -1.169 1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.178 0.831 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.211 0.636 0.407 1.00 0.00 H new ATOM 0 HG LEU A 17 16.568 -2.008 1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.074 -1.954 1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.640 -0.968 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.132 -0.182 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.455 -2.199 -0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.516 -0.429 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.025 -1.371 -1.026 1.00 0.00 H new ATOM 227 N ARG A 18 19.664 0.821 0.886 1.00 0.00 N ATOM 228 CA ARG A 18 20.720 1.751 0.414 1.00 0.00 C ATOM 229 C ARG A 18 20.449 1.997 -1.069 1.00 0.00 C ATOM 230 O ARG A 18 19.947 1.129 -1.756 1.00 0.00 O ATOM 231 CB ARG A 18 22.096 1.106 0.584 1.00 0.00 C ATOM 232 CG ARG A 18 22.003 -0.423 0.398 1.00 0.00 C ATOM 233 CD ARG A 18 23.387 -1.014 0.118 1.00 0.00 C ATOM 234 NE ARG A 18 23.804 -0.562 -1.239 1.00 0.00 N ATOM 235 CZ ARG A 18 24.870 -1.069 -1.795 1.00 0.00 C ATOM 236 NH1 ARG A 18 26.042 -0.648 -1.409 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.726 -1.977 -2.719 1.00 0.00 N ATOM 0 H ARG A 18 19.426 0.105 0.199 1.00 0.00 H new ATOM 0 HA ARG A 18 20.709 2.681 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.793 1.525 -0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.491 1.334 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.581 -0.879 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.329 -0.655 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.104 -0.682 0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.355 -2.102 0.166 1.00 0.00 H new ATOM 0 HE ARG A 18 23.257 0.143 -1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.114 0.066 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.887 -1.033 -1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.792 -2.279 -2.996 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.547 -2.385 -3.165 1.00 0.00 H new ATOM 251 N CYS A 19 20.800 3.175 -1.498 1.00 0.00 N ATOM 252 CA CYS A 19 20.597 3.576 -2.926 1.00 0.00 C ATOM 253 C CYS A 19 21.618 2.929 -3.884 1.00 0.00 C ATOM 254 O CYS A 19 22.724 3.416 -4.030 1.00 0.00 O ATOM 255 CB CYS A 19 20.694 5.116 -3.007 1.00 0.00 C ATOM 256 SG CYS A 19 19.935 5.935 -4.432 1.00 0.00 S ATOM 0 H CYS A 19 21.227 3.893 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 19 19.616 3.223 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.243 5.528 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.750 5.387 -2.988 1.00 0.00 H new ATOM 261 N GLY A 20 21.222 1.845 -4.509 1.00 0.00 N ATOM 262 CA GLY A 20 22.133 1.145 -5.463 1.00 0.00 C ATOM 263 C GLY A 20 22.232 1.963 -6.751 1.00 0.00 C ATOM 264 O GLY A 20 21.287 2.006 -7.517 1.00 0.00 O ATOM 0 H GLY A 20 20.304 1.416 -4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.121 1.022 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.755 0.146 -5.680 1.00 0.00 H new ATOM 268 N ARG A 21 23.368 2.587 -6.940 1.00 0.00 N ATOM 269 CA ARG A 21 23.600 3.422 -8.155 1.00 0.00 C ATOM 270 C ARG A 21 23.599 2.550 -9.423 1.00 0.00 C ATOM 271 O ARG A 21 23.865 1.365 -9.364 1.00 0.00 O ATOM 272 CB ARG A 21 24.959 4.147 -8.003 1.00 0.00 C ATOM 273 CG ARG A 21 24.933 5.504 -8.757 1.00 0.00 C ATOM 274 CD ARG A 21 24.497 6.635 -7.805 1.00 0.00 C ATOM 275 NE ARG A 21 25.674 7.028 -6.971 1.00 0.00 N ATOM 276 CZ ARG A 21 25.497 7.484 -5.759 1.00 0.00 C ATOM 277 NH1 ARG A 21 24.788 8.566 -5.583 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.038 6.840 -4.763 1.00 0.00 N ATOM 0 H ARG A 21 24.155 2.551 -6.293 1.00 0.00 H new ATOM 0 HA ARG A 21 22.798 4.153 -8.253 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.174 4.314 -6.947 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.759 3.520 -8.396 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.921 5.721 -9.163 1.00 0.00 H new ATOM 0 HG3 ARG A 21 24.247 5.446 -9.602 1.00 0.00 H new ATOM 0 HD2 ARG A 21 24.132 7.490 -8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 21 23.676 6.301 -7.170 1.00 0.00 H new ATOM 0 HE ARG A 21 26.617 6.940 -7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 21 24.380 9.045 -6.386 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.642 8.933 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.587 5.998 -4.938 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.913 7.178 -3.809 1.00 0.00 H new ATOM 292 N GLY A 22 23.297 3.179 -10.529 1.00 0.00 N ATOM 293 CA GLY A 22 23.251 2.472 -11.845 1.00 0.00 C ATOM 294 C GLY A 22 22.230 3.155 -12.760 1.00 0.00 C ATOM 295 O GLY A 22 21.820 4.272 -12.509 1.00 0.00 O ATOM 0 H GLY A 22 23.076 4.174 -10.577 1.00 0.00 H new ATOM 0 HA2 GLY A 22 24.237 2.484 -12.310 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.981 1.426 -11.698 1.00 0.00 H new ATOM 299 N ASN A 23 21.855 2.461 -13.802 1.00 0.00 N ATOM 300 CA ASN A 23 20.869 2.994 -14.777 1.00 0.00 C ATOM 301 C ASN A 23 20.001 1.826 -15.303 1.00 0.00 C ATOM 302 O ASN A 23 20.523 0.971 -15.991 1.00 0.00 O ATOM 303 CB ASN A 23 21.637 3.661 -15.937 1.00 0.00 C ATOM 304 CG ASN A 23 22.952 2.923 -16.239 1.00 0.00 C ATOM 305 OD1 ASN A 23 23.989 3.222 -15.680 1.00 0.00 O ATOM 306 ND2 ASN A 23 22.950 1.955 -17.114 1.00 0.00 N ATOM 0 H ASN A 23 22.201 1.526 -14.019 1.00 0.00 H new ATOM 0 HA ASN A 23 20.219 3.731 -14.306 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.012 3.673 -16.830 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.851 4.699 -15.684 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.814 1.456 -17.324 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.084 1.698 -17.588 1.00 0.00 H new ATOM 313 N PRO A 24 18.723 1.795 -14.984 1.00 0.00 N ATOM 314 CA PRO A 24 18.043 2.706 -14.021 1.00 0.00 C ATOM 315 C PRO A 24 18.455 2.392 -12.572 1.00 0.00 C ATOM 316 O PRO A 24 18.560 1.237 -12.204 1.00 0.00 O ATOM 317 CB PRO A 24 16.548 2.502 -14.241 1.00 0.00 C ATOM 318 CG PRO A 24 16.393 1.197 -15.074 1.00 0.00 C ATOM 319 CD PRO A 24 17.794 0.803 -15.589 1.00 0.00 C ATOM 0 HA PRO A 24 18.324 3.746 -14.186 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.025 2.418 -13.289 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.115 3.352 -14.769 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.972 0.400 -14.462 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.709 1.354 -15.908 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.053 -0.213 -15.290 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.837 0.835 -16.678 1.00 0.00 H new ATOM 327 N GLN A 25 18.677 3.428 -11.798 1.00 0.00 N ATOM 328 CA GLN A 25 19.079 3.255 -10.360 1.00 0.00 C ATOM 329 C GLN A 25 18.015 2.434 -9.613 1.00 0.00 C ATOM 330 O GLN A 25 16.872 2.397 -10.027 1.00 0.00 O ATOM 331 CB GLN A 25 19.199 4.629 -9.674 1.00 0.00 C ATOM 332 CG GLN A 25 20.562 5.271 -9.974 1.00 0.00 C ATOM 333 CD GLN A 25 20.905 6.343 -8.925 1.00 0.00 C ATOM 334 OE1 GLN A 25 20.452 6.315 -7.796 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.711 7.309 -9.267 1.00 0.00 N ATOM 0 H GLN A 25 18.596 4.398 -12.103 1.00 0.00 H new ATOM 0 HA GLN A 25 20.039 2.740 -10.332 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.399 5.284 -10.020 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.075 4.515 -8.597 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.336 4.504 -9.983 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.547 5.720 -10.967 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.096 7.342 -10.211 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.956 8.032 -8.591 1.00 0.00 H new ATOM 344 N LYS A 26 18.423 1.803 -8.540 1.00 0.00 N ATOM 345 CA LYS A 26 17.472 0.976 -7.731 1.00 0.00 C ATOM 346 C LYS A 26 18.022 0.743 -6.318 1.00 0.00 C ATOM 347 O LYS A 26 19.188 0.425 -6.168 1.00 0.00 O ATOM 348 CB LYS A 26 17.250 -0.389 -8.439 1.00 0.00 C ATOM 349 CG LYS A 26 15.827 -0.441 -9.029 1.00 0.00 C ATOM 350 CD LYS A 26 15.585 -1.796 -9.733 1.00 0.00 C ATOM 351 CE LYS A 26 16.152 -1.750 -11.169 1.00 0.00 C ATOM 352 NZ LYS A 26 15.753 -2.980 -11.911 1.00 0.00 N ATOM 0 H LYS A 26 19.380 1.825 -8.187 1.00 0.00 H new ATOM 0 HA LYS A 26 16.525 1.509 -7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.988 -0.524 -9.230 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.390 -1.205 -7.730 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.092 -0.299 -8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.691 0.375 -9.739 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.061 -2.599 -9.170 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.518 -2.016 -9.761 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.782 -0.866 -11.688 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.239 -1.670 -11.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.138 -2.943 -12.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.127 -3.818 -11.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.716 -3.039 -11.954 1.00 0.00 H new ATOM 366 N CYS A 27 17.189 0.904 -5.314 1.00 0.00 N ATOM 367 CA CYS A 27 17.665 0.682 -3.923 1.00 0.00 C ATOM 368 C CYS A 27 17.676 -0.828 -3.678 1.00 0.00 C ATOM 369 O CYS A 27 16.865 -1.557 -4.219 1.00 0.00 O ATOM 370 CB CYS A 27 16.726 1.319 -2.884 1.00 0.00 C ATOM 371 SG CYS A 27 16.444 3.105 -2.862 1.00 0.00 S ATOM 0 H CYS A 27 16.210 1.177 -5.403 1.00 0.00 H new ATOM 0 HA CYS A 27 18.651 1.134 -3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.752 0.843 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.103 1.042 -1.899 1.00 0.00 H new ATOM 376 N ILE A 28 18.604 -1.236 -2.859 1.00 0.00 N ATOM 377 CA ILE A 28 18.767 -2.670 -2.498 1.00 0.00 C ATOM 378 C ILE A 28 18.954 -2.656 -0.988 1.00 0.00 C ATOM 379 O ILE A 28 18.847 -1.614 -0.377 1.00 0.00 O ATOM 380 CB ILE A 28 20.013 -3.250 -3.184 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.281 -2.478 -2.728 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.852 -3.266 -4.728 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.490 -1.142 -3.447 1.00 0.00 C ATOM 0 H ILE A 28 19.277 -0.614 -2.411 1.00 0.00 H new ATOM 0 HA ILE A 28 17.920 -3.282 -2.809 1.00 0.00 H new ATOM 0 HB ILE A 28 20.131 -4.289 -2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.216 -2.295 -1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.156 -3.108 -2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.751 -3.682 -5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.992 -3.878 -4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.700 -2.249 -5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.396 -0.665 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.589 -1.317 -4.518 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.635 -0.492 -3.263 1.00 0.00 H new ATOM 395 N GLY A 29 19.249 -3.787 -0.419 1.00 0.00 N ATOM 396 CA GLY A 29 19.437 -3.842 1.052 1.00 0.00 C ATOM 397 C GLY A 29 20.919 -3.831 1.424 1.00 0.00 C ATOM 398 O GLY A 29 21.737 -4.451 0.770 1.00 0.00 O ATOM 0 H GLY A 29 19.368 -4.674 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.937 -2.992 1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.968 -4.743 1.447 1.00 0.00 H new ATOM 402 N ALA A 30 21.202 -3.111 2.477 1.00 0.00 N ATOM 403 CA ALA A 30 22.599 -2.984 2.993 1.00 0.00 C ATOM 404 C ALA A 30 22.839 -4.228 3.856 1.00 0.00 C ATOM 405 O ALA A 30 23.845 -4.901 3.739 1.00 0.00 O ATOM 406 CB ALA A 30 22.712 -1.707 3.839 1.00 0.00 C ATOM 0 H ALA A 30 20.507 -2.593 3.014 1.00 0.00 H new ATOM 0 HA ALA A 30 23.334 -2.916 2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.730 -1.610 4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.470 -0.840 3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.017 -1.763 4.677 1.00 0.00 H new ATOM 412 N HIS A 31 21.866 -4.480 4.699 1.00 0.00 N ATOM 413 CA HIS A 31 21.908 -5.654 5.626 1.00 0.00 C ATOM 414 C HIS A 31 21.260 -6.853 4.902 1.00 0.00 C ATOM 415 O HIS A 31 20.551 -7.653 5.481 1.00 0.00 O ATOM 416 CB HIS A 31 21.132 -5.278 6.911 1.00 0.00 C ATOM 417 CG HIS A 31 21.552 -6.182 8.081 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.067 -7.364 7.978 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.484 -5.961 9.447 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.302 -7.845 9.158 1.00 0.00 C ATOM 421 NE2 HIS A 31 21.954 -7.006 10.102 1.00 0.00 N ATOM 0 H HIS A 31 21.026 -3.908 4.784 1.00 0.00 H new ATOM 0 HA HIS A 31 22.927 -5.923 5.903 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.321 -4.235 7.164 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.060 -5.374 6.736 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.102 -5.063 9.909 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.732 -8.819 9.341 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.029 -7.132 11.111 1.00 0.00 H new HETATM 429 N CGU A 32 21.553 -6.916 3.629 1.00 0.00 N HETATM 430 CA CGU A 32 21.042 -7.985 2.716 1.00 0.00 C HETATM 431 C CGU A 32 22.125 -9.063 2.573 1.00 0.00 C HETATM 432 O CGU A 32 22.252 -9.700 1.544 1.00 0.00 O HETATM 433 CB CGU A 32 20.724 -7.291 1.387 1.00 0.00 C HETATM 434 CG CGU A 32 19.787 -8.111 0.463 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.336 -7.895 0.945 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.174 -7.738 -0.987 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.850 -8.784 1.627 1.00 0.00 O HETATM 438 OE21 CGU A 32 19.857 -6.616 -1.358 1.00 0.00 O HETATM 0 HG CGU A 32 19.888 -9.196 0.498 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.262 -6.325 1.593 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.657 -7.092 0.859 1.00 0.00 H new HETATM 0 HA CGU A 32 20.146 -8.481 3.089 1.00 0.00 H new ATOM 444 N ASP A 33 22.866 -9.221 3.640 1.00 0.00 N ATOM 445 CA ASP A 33 23.981 -10.214 3.709 1.00 0.00 C ATOM 446 C ASP A 33 24.946 -10.004 2.525 1.00 0.00 C ATOM 447 O ASP A 33 25.499 -10.933 1.970 1.00 0.00 O ATOM 448 CB ASP A 33 23.352 -11.630 3.697 1.00 0.00 C ATOM 449 CG ASP A 33 24.404 -12.687 4.079 1.00 0.00 C ATOM 450 OD1 ASP A 33 24.765 -12.698 5.245 1.00 0.00 O ATOM 451 OD2 ASP A 33 24.788 -13.428 3.188 1.00 0.00 O ATOM 0 H ASP A 33 22.739 -8.682 4.497 1.00 0.00 H new ATOM 0 HA ASP A 33 24.565 -10.088 4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 33 22.517 -11.670 4.396 1.00 0.00 H new ATOM 0 HB3 ASP A 33 22.950 -11.848 2.707 1.00 0.00 H new ATOM 456 N VAL A 34 25.106 -8.748 2.189 1.00 0.00 N ATOM 457 CA VAL A 34 26.003 -8.337 1.063 1.00 0.00 C ATOM 458 C VAL A 34 27.311 -7.779 1.658 1.00 0.00 C ATOM 459 O VAL A 34 28.349 -8.256 1.229 1.00 0.00 O ATOM 460 CB VAL A 34 25.257 -7.261 0.212 1.00 0.00 C ATOM 461 CG1 VAL A 34 26.228 -6.597 -0.795 1.00 0.00 C ATOM 462 CG2 VAL A 34 24.099 -7.930 -0.580 1.00 0.00 C ATOM 463 OXT VAL A 34 27.197 -6.909 2.507 1.00 0.00 O ATOM 0 H VAL A 34 24.641 -7.971 2.659 1.00 0.00 H new ATOM 0 HA VAL A 34 26.251 -9.180 0.419 1.00 0.00 H new ATOM 0 HB VAL A 34 24.862 -6.502 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 34 25.691 -5.850 -1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 34 27.042 -6.117 -0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 34 26.635 -7.356 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 34 23.581 -7.176 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 34 24.505 -8.695 -1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 34 23.398 -8.388 0.118 1.00 0.00 H new TER 473 VAL A 34