USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=4 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -128:sc= 0.574 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=-0.47) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.0718 X(o=0.072,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.452 9.992 2.881 1.00 0.00 N ATOM 2 CA ALA A 1 8.228 8.774 2.054 1.00 0.00 C ATOM 3 C ALA A 1 9.576 8.254 1.535 1.00 0.00 C ATOM 4 O ALA A 1 10.315 8.981 0.899 1.00 0.00 O ATOM 5 CB ALA A 1 7.320 9.110 0.863 1.00 0.00 C ATOM 0 H1 ALA A 1 7.539 10.345 3.233 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.066 9.757 3.686 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.907 10.726 2.302 1.00 0.00 H new ATOM 0 HA ALA A 1 7.749 8.009 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.161 8.214 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.361 9.477 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.793 9.878 0.250 1.00 0.00 H new ATOM 13 N CYS A 2 9.848 7.007 1.831 1.00 0.00 N ATOM 14 CA CYS A 2 11.118 6.350 1.401 1.00 0.00 C ATOM 15 C CYS A 2 10.872 5.412 0.207 1.00 0.00 C ATOM 16 O CYS A 2 9.758 5.267 -0.258 1.00 0.00 O ATOM 17 CB CYS A 2 11.671 5.552 2.594 1.00 0.00 C ATOM 18 SG CYS A 2 10.571 4.359 3.398 1.00 0.00 S ATOM 0 H CYS A 2 9.225 6.403 2.367 1.00 0.00 H new ATOM 0 HA CYS A 2 11.835 7.108 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.557 5.015 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.000 6.265 3.350 1.00 0.00 H new ATOM 23 N SER A 3 11.944 4.807 -0.241 1.00 0.00 N ATOM 24 CA SER A 3 11.892 3.856 -1.396 1.00 0.00 C ATOM 25 C SER A 3 12.010 2.421 -0.877 1.00 0.00 C ATOM 26 O SER A 3 12.674 2.191 0.112 1.00 0.00 O ATOM 27 CB SER A 3 13.057 4.188 -2.340 1.00 0.00 C ATOM 28 OG SER A 3 13.288 3.045 -3.151 1.00 0.00 O ATOM 0 H SER A 3 12.875 4.935 0.155 1.00 0.00 H new ATOM 0 HA SER A 3 10.948 3.949 -1.934 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.816 5.054 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.951 4.441 -1.771 1.00 0.00 H new ATOM 0 HG SER A 3 14.237 2.802 -3.111 1.00 0.00 H new ATOM 34 N GLY A 4 11.365 1.515 -1.566 1.00 0.00 N ATOM 35 CA GLY A 4 11.399 0.074 -1.170 1.00 0.00 C ATOM 36 C GLY A 4 12.424 -0.622 -2.068 1.00 0.00 C ATOM 37 O GLY A 4 12.905 -0.034 -3.017 1.00 0.00 O ATOM 0 H GLY A 4 10.809 1.715 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.675 -0.029 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.415 -0.380 -1.287 1.00 0.00 H new ATOM 41 N ARG A 5 12.736 -1.854 -1.755 1.00 0.00 N ATOM 42 CA ARG A 5 13.731 -2.603 -2.581 1.00 0.00 C ATOM 43 C ARG A 5 13.174 -2.873 -3.991 1.00 0.00 C ATOM 44 O ARG A 5 12.507 -3.860 -4.236 1.00 0.00 O ATOM 45 CB ARG A 5 14.058 -3.921 -1.852 1.00 0.00 C ATOM 46 CG ARG A 5 15.358 -4.492 -2.435 1.00 0.00 C ATOM 47 CD ARG A 5 15.631 -5.877 -1.840 1.00 0.00 C ATOM 48 NE ARG A 5 16.372 -5.703 -0.553 1.00 0.00 N ATOM 49 CZ ARG A 5 17.413 -6.449 -0.304 1.00 0.00 C ATOM 50 NH1 ARG A 5 18.484 -6.283 -1.028 1.00 0.00 N ATOM 51 NH2 ARG A 5 17.349 -7.330 0.656 1.00 0.00 N ATOM 0 H ARG A 5 12.347 -2.372 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 5 14.639 -2.013 -2.704 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.168 -3.744 -0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.243 -4.634 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.281 -4.561 -3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.190 -3.822 -2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.694 -6.407 -1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.216 -6.479 -2.535 1.00 0.00 H new ATOM 0 HE ARG A 5 16.066 -5.006 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 5 18.495 -5.582 -1.769 1.00 0.00 H new ATOM 0 HH12 ARG A 5 19.311 -6.854 -0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.493 -7.429 1.201 1.00 0.00 H new ATOM 0 HH22 ARG A 5 18.155 -7.920 0.861 1.00 0.00 H new ATOM 65 N GLY A 6 13.483 -1.952 -4.869 1.00 0.00 N ATOM 66 CA GLY A 6 13.034 -2.034 -6.290 1.00 0.00 C ATOM 67 C GLY A 6 12.687 -0.637 -6.818 1.00 0.00 C ATOM 68 O GLY A 6 12.463 -0.474 -8.002 1.00 0.00 O ATOM 0 H GLY A 6 14.042 -1.127 -4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.820 -2.477 -6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.164 -2.686 -6.367 1.00 0.00 H new ATOM 72 N SER A 7 12.655 0.327 -5.926 1.00 0.00 N ATOM 73 CA SER A 7 12.331 1.737 -6.315 1.00 0.00 C ATOM 74 C SER A 7 13.652 2.507 -6.325 1.00 0.00 C ATOM 75 O SER A 7 14.599 2.112 -5.679 1.00 0.00 O ATOM 76 CB SER A 7 11.354 2.356 -5.283 1.00 0.00 C ATOM 77 OG SER A 7 10.174 2.646 -6.020 1.00 0.00 O ATOM 0 H SER A 7 12.842 0.194 -4.932 1.00 0.00 H new ATOM 0 HA SER A 7 11.852 1.778 -7.293 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.149 1.662 -4.468 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.772 3.258 -4.836 1.00 0.00 H new ATOM 0 HG SER A 7 9.505 3.042 -5.424 1.00 0.00 H new ATOM 83 N ARG A 8 13.670 3.588 -7.054 1.00 0.00 N ATOM 84 CA ARG A 8 14.888 4.447 -7.169 1.00 0.00 C ATOM 85 C ARG A 8 15.155 5.228 -5.881 1.00 0.00 C ATOM 86 O ARG A 8 14.508 4.997 -4.879 1.00 0.00 O ATOM 87 CB ARG A 8 14.676 5.409 -8.360 1.00 0.00 C ATOM 88 CG ARG A 8 13.397 6.262 -8.131 1.00 0.00 C ATOM 89 CD ARG A 8 12.278 5.810 -9.081 1.00 0.00 C ATOM 90 NE ARG A 8 10.990 6.366 -8.571 1.00 0.00 N ATOM 91 CZ ARG A 8 9.908 6.242 -9.290 1.00 0.00 C ATOM 92 NH1 ARG A 8 9.657 7.131 -10.212 1.00 0.00 N ATOM 93 NH2 ARG A 8 9.118 5.230 -9.057 1.00 0.00 N ATOM 0 H ARG A 8 12.870 3.923 -7.591 1.00 0.00 H new ATOM 0 HA ARG A 8 15.763 3.819 -7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.543 6.060 -8.471 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.584 4.841 -9.286 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.067 6.164 -7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.620 7.316 -8.296 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.472 6.163 -10.094 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.232 4.722 -9.126 1.00 0.00 H new ATOM 0 HE ARG A 8 10.956 6.839 -7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.302 7.907 -10.361 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.816 7.050 -10.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.352 4.558 -8.326 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.266 5.111 -9.605 1.00 0.00 H new ATOM 107 N CYS A 9 16.106 6.121 -5.958 1.00 0.00 N ATOM 108 CA CYS A 9 16.477 6.957 -4.789 1.00 0.00 C ATOM 109 C CYS A 9 16.977 8.358 -5.239 1.00 0.00 C ATOM 110 O CYS A 9 17.896 8.437 -6.032 1.00 0.00 O ATOM 111 CB CYS A 9 17.560 6.213 -4.002 1.00 0.00 C ATOM 112 SG CYS A 9 18.675 5.124 -4.923 1.00 0.00 S ATOM 0 H CYS A 9 16.649 6.306 -6.801 1.00 0.00 H new ATOM 0 HA CYS A 9 15.604 7.122 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 9 18.168 6.955 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.066 5.616 -3.235 1.00 0.00 H new HETATM 117 N HYP A 10 16.369 9.417 -4.733 1.00 0.00 N HETATM 118 CA HYP A 10 15.216 9.344 -3.795 1.00 0.00 C HETATM 119 C HYP A 10 13.940 8.837 -4.528 1.00 0.00 C HETATM 120 O HYP A 10 13.918 8.836 -5.744 1.00 0.00 O HETATM 121 CB HYP A 10 15.040 10.754 -3.225 1.00 0.00 C HETATM 122 CG HYP A 10 15.965 11.682 -4.074 1.00 0.00 C HETATM 123 CD HYP A 10 16.779 10.810 -5.049 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.911 12.207 -3.150 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.851 10.950 -4.907 1.00 0.00 H new HETATM 0 HD22 HYP A 10 16.559 11.063 -6.086 1.00 0.00 H new HETATM 0 HG HYP A 10 15.391 12.438 -4.609 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.531 12.803 -3.620 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.000 11.074 -3.291 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.317 10.786 -2.171 1.00 0.00 H new HETATM 0 HA HYP A 10 15.393 8.632 -2.989 1.00 0.00 H new HETATM 132 N HYP A 11 12.921 8.425 -3.801 1.00 0.00 N HETATM 133 CA HYP A 11 12.755 8.658 -2.336 1.00 0.00 C HETATM 134 C HYP A 11 13.862 7.922 -1.577 1.00 0.00 C HETATM 135 O HYP A 11 14.125 6.774 -1.871 1.00 0.00 O HETATM 136 CB HYP A 11 11.353 8.143 -1.992 1.00 0.00 C HETATM 137 CG HYP A 11 10.915 7.269 -3.201 1.00 0.00 C HETATM 138 CD HYP A 11 11.803 7.648 -4.402 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.607 7.695 -3.553 1.00 0.00 O HETATM 0 HD23 HYP A 11 11.253 8.242 -5.132 1.00 0.00 H new HETATM 0 HD22 HYP A 11 12.168 6.762 -4.922 1.00 0.00 H new HETATM 0 HG HYP A 11 10.976 6.207 -2.962 1.00 0.00 H new HETATM 0 HD1 HYP A 11 9.287 7.171 -4.317 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.366 7.559 -1.072 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.660 8.970 -1.836 1.00 0.00 H new HETATM 0 HA HYP A 11 12.842 9.707 -2.054 1.00 0.00 H new ATOM 147 N GLN A 12 14.482 8.600 -0.641 1.00 0.00 N ATOM 148 CA GLN A 12 15.585 7.984 0.166 1.00 0.00 C ATOM 149 C GLN A 12 15.129 6.604 0.650 1.00 0.00 C ATOM 150 O GLN A 12 14.144 6.507 1.352 1.00 0.00 O ATOM 151 CB GLN A 12 15.904 8.914 1.360 1.00 0.00 C ATOM 152 CG GLN A 12 16.148 10.352 0.827 1.00 0.00 C ATOM 153 CD GLN A 12 16.968 11.196 1.815 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.112 10.884 2.982 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.522 12.289 1.366 1.00 0.00 N ATOM 0 H GLN A 12 14.268 9.567 -0.398 1.00 0.00 H new ATOM 0 HA GLN A 12 16.487 7.863 -0.433 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.078 8.911 2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.785 8.555 1.893 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.670 10.302 -0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.190 10.838 0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.405 12.556 0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.072 12.876 1.993 1.00 0.00 H new ATOM 164 N CYS A 13 15.851 5.582 0.258 1.00 0.00 N ATOM 165 CA CYS A 13 15.482 4.194 0.669 1.00 0.00 C ATOM 166 C CYS A 13 15.183 4.030 2.159 1.00 0.00 C ATOM 167 O CYS A 13 15.834 4.596 3.017 1.00 0.00 O ATOM 168 CB CYS A 13 16.609 3.242 0.268 1.00 0.00 C ATOM 169 SG CYS A 13 17.586 3.653 -1.198 1.00 0.00 S ATOM 0 H CYS A 13 16.681 5.651 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 13 14.551 3.959 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.293 3.159 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.173 2.255 0.113 1.00 0.00 H new ATOM 174 N CYS A 14 14.173 3.234 2.379 1.00 0.00 N ATOM 175 CA CYS A 14 13.670 2.907 3.741 1.00 0.00 C ATOM 176 C CYS A 14 14.728 2.236 4.625 1.00 0.00 C ATOM 177 O CYS A 14 15.825 1.945 4.186 1.00 0.00 O ATOM 178 CB CYS A 14 12.450 1.993 3.573 1.00 0.00 C ATOM 179 SG CYS A 14 11.094 2.606 2.542 1.00 0.00 S ATOM 0 H CYS A 14 13.652 2.776 1.631 1.00 0.00 H new ATOM 0 HA CYS A 14 13.405 3.833 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.792 1.047 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.050 1.777 4.564 1.00 0.00 H new ATOM 184 N MET A 15 14.345 2.015 5.858 1.00 0.00 N ATOM 185 CA MET A 15 15.248 1.369 6.851 1.00 0.00 C ATOM 186 C MET A 15 15.726 0.000 6.351 1.00 0.00 C ATOM 187 O MET A 15 14.931 -0.830 5.954 1.00 0.00 O ATOM 188 CB MET A 15 14.483 1.215 8.182 1.00 0.00 C ATOM 189 CG MET A 15 15.454 0.816 9.309 1.00 0.00 C ATOM 190 SD MET A 15 16.682 2.043 9.826 1.00 0.00 S ATOM 191 CE MET A 15 15.699 2.851 11.116 1.00 0.00 C ATOM 0 H MET A 15 13.425 2.262 6.222 1.00 0.00 H new ATOM 0 HA MET A 15 16.130 1.993 6.996 1.00 0.00 H new ATOM 0 HB2 MET A 15 13.986 2.151 8.435 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.705 0.459 8.078 1.00 0.00 H new ATOM 0 HG2 MET A 15 14.862 0.544 10.183 1.00 0.00 H new ATOM 0 HG3 MET A 15 15.987 -0.081 8.993 1.00 0.00 H new ATOM 0 HE1 MET A 15 16.282 3.652 11.570 1.00 0.00 H new ATOM 0 HE2 MET A 15 14.792 3.266 10.676 1.00 0.00 H new ATOM 0 HE3 MET A 15 15.430 2.121 11.880 1.00 0.00 H new ATOM 201 N GLY A 16 17.020 -0.174 6.391 1.00 0.00 N ATOM 202 CA GLY A 16 17.652 -1.442 5.946 1.00 0.00 C ATOM 203 C GLY A 16 18.156 -1.347 4.506 1.00 0.00 C ATOM 204 O GLY A 16 19.049 -2.081 4.136 1.00 0.00 O ATOM 0 H GLY A 16 17.679 0.531 6.723 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.483 -1.686 6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.931 -2.256 6.026 1.00 0.00 H new ATOM 208 N LEU A 17 17.584 -0.455 3.732 1.00 0.00 N ATOM 209 CA LEU A 17 18.008 -0.293 2.313 1.00 0.00 C ATOM 210 C LEU A 17 19.093 0.782 2.149 1.00 0.00 C ATOM 211 O LEU A 17 19.353 1.578 3.032 1.00 0.00 O ATOM 212 CB LEU A 17 16.819 0.134 1.421 1.00 0.00 C ATOM 213 CG LEU A 17 15.641 -0.868 1.349 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.638 -0.377 0.294 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.072 -2.307 0.996 1.00 0.00 C ATOM 0 H LEU A 17 16.836 0.171 4.029 1.00 0.00 H new ATOM 0 HA LEU A 17 18.397 -1.265 2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.439 1.088 1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.190 0.304 0.410 1.00 0.00 H new ATOM 0 HG LEU A 17 15.198 -0.907 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.803 -1.075 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.268 0.609 0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.131 -0.316 -0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.194 -2.952 0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.562 -2.312 0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.765 -2.675 1.752 1.00 0.00 H new ATOM 227 N ARG A 18 19.680 0.737 0.983 1.00 0.00 N ATOM 228 CA ARG A 18 20.760 1.669 0.560 1.00 0.00 C ATOM 229 C ARG A 18 20.544 1.914 -0.932 1.00 0.00 C ATOM 230 O ARG A 18 20.101 1.037 -1.647 1.00 0.00 O ATOM 231 CB ARG A 18 22.135 1.041 0.769 1.00 0.00 C ATOM 232 CG ARG A 18 22.069 -0.490 0.698 1.00 0.00 C ATOM 233 CD ARG A 18 23.441 -1.053 0.311 1.00 0.00 C ATOM 234 NE ARG A 18 23.603 -0.851 -1.156 1.00 0.00 N ATOM 235 CZ ARG A 18 24.603 -1.396 -1.798 1.00 0.00 C ATOM 236 NH1 ARG A 18 24.873 -2.660 -1.615 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.302 -0.649 -2.608 1.00 0.00 N ATOM 0 H ARG A 18 19.437 0.050 0.269 1.00 0.00 H new ATOM 0 HA ARG A 18 20.725 2.589 1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.825 1.412 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.532 1.345 1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.759 -0.895 1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.321 -0.797 -0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.234 -0.544 0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.507 -2.111 0.563 1.00 0.00 H new ATOM 0 HE ARG A 18 22.927 -0.282 -1.665 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.305 -3.215 -0.975 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.652 -3.092 -2.112 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.063 0.335 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.087 -1.049 -3.121 1.00 0.00 H new ATOM 251 N CYS A 19 20.879 3.105 -1.336 1.00 0.00 N ATOM 252 CA CYS A 19 20.722 3.514 -2.765 1.00 0.00 C ATOM 253 C CYS A 19 21.751 2.940 -3.752 1.00 0.00 C ATOM 254 O CYS A 19 22.898 3.345 -3.761 1.00 0.00 O ATOM 255 CB CYS A 19 20.759 5.047 -2.820 1.00 0.00 C ATOM 256 SG CYS A 19 20.510 5.811 -4.441 1.00 0.00 S ATOM 0 H CYS A 19 21.262 3.828 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 19 19.772 3.095 -3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.995 5.430 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.723 5.378 -2.433 1.00 0.00 H new ATOM 261 N GLY A 20 21.298 2.008 -4.556 1.00 0.00 N ATOM 262 CA GLY A 20 22.188 1.372 -5.572 1.00 0.00 C ATOM 263 C GLY A 20 22.187 2.261 -6.814 1.00 0.00 C ATOM 264 O GLY A 20 21.197 2.325 -7.518 1.00 0.00 O ATOM 0 H GLY A 20 20.340 1.659 -4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.199 1.264 -5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.833 0.371 -5.818 1.00 0.00 H new ATOM 268 N ARG A 21 23.301 2.917 -7.030 1.00 0.00 N ATOM 269 CA ARG A 21 23.461 3.825 -8.198 1.00 0.00 C ATOM 270 C ARG A 21 23.379 3.031 -9.508 1.00 0.00 C ATOM 271 O ARG A 21 24.101 2.069 -9.696 1.00 0.00 O ATOM 272 CB ARG A 21 24.822 4.528 -8.081 1.00 0.00 C ATOM 273 CG ARG A 21 24.782 5.560 -6.924 1.00 0.00 C ATOM 274 CD ARG A 21 26.142 5.593 -6.202 1.00 0.00 C ATOM 275 NE ARG A 21 27.196 5.995 -7.182 1.00 0.00 N ATOM 276 CZ ARG A 21 28.302 5.307 -7.269 1.00 0.00 C ATOM 277 NH1 ARG A 21 28.326 4.242 -8.022 1.00 0.00 N ATOM 278 NH2 ARG A 21 29.347 5.705 -6.599 1.00 0.00 N ATOM 0 H ARG A 21 24.123 2.856 -6.429 1.00 0.00 H new ATOM 0 HA ARG A 21 22.661 4.565 -8.206 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.607 3.794 -7.899 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.065 5.028 -9.018 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.545 6.549 -7.316 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.993 5.298 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.111 6.297 -5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.371 4.613 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 21 27.051 6.807 -7.783 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.489 3.959 -8.531 1.00 0.00 H new ATOM 0 HH12 ARG A 21 29.182 3.693 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 21 29.292 6.542 -6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 21 30.219 5.180 -6.655 1.00 0.00 H new ATOM 292 N GLY A 22 22.496 3.466 -10.367 1.00 0.00 N ATOM 293 CA GLY A 22 22.307 2.790 -11.685 1.00 0.00 C ATOM 294 C GLY A 22 21.269 3.542 -12.521 1.00 0.00 C ATOM 295 O GLY A 22 20.832 4.616 -12.154 1.00 0.00 O ATOM 0 H GLY A 22 21.890 4.271 -10.210 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.256 2.749 -12.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.984 1.761 -11.531 1.00 0.00 H new ATOM 299 N ASN A 23 20.911 2.948 -13.629 1.00 0.00 N ATOM 300 CA ASN A 23 19.910 3.553 -14.549 1.00 0.00 C ATOM 301 C ASN A 23 18.936 2.448 -15.026 1.00 0.00 C ATOM 302 O ASN A 23 19.317 1.632 -15.844 1.00 0.00 O ATOM 303 CB ASN A 23 20.653 4.177 -15.753 1.00 0.00 C ATOM 304 CG ASN A 23 21.938 3.401 -16.093 1.00 0.00 C ATOM 305 OD1 ASN A 23 23.023 3.761 -15.682 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.856 2.333 -16.837 1.00 0.00 N ATOM 0 H ASN A 23 21.280 2.049 -13.939 1.00 0.00 H new ATOM 0 HA ASN A 23 19.341 4.331 -14.040 1.00 0.00 H new ATOM 0 HB2 ASN A 23 19.994 4.188 -16.621 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.903 5.214 -15.529 1.00 0.00 H new ATOM 0 HD21 ASN A 23 22.699 1.807 -17.069 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.949 2.023 -17.187 1.00 0.00 H new ATOM 313 N PRO A 24 17.719 2.428 -14.521 1.00 0.00 N ATOM 314 CA PRO A 24 17.198 3.358 -13.481 1.00 0.00 C ATOM 315 C PRO A 24 17.782 3.035 -12.095 1.00 0.00 C ATOM 316 O PRO A 24 17.963 1.877 -11.769 1.00 0.00 O ATOM 317 CB PRO A 24 15.683 3.197 -13.507 1.00 0.00 C ATOM 318 CG PRO A 24 15.392 1.871 -14.270 1.00 0.00 C ATOM 319 CD PRO A 24 16.704 1.433 -14.961 1.00 0.00 C ATOM 0 HA PRO A 24 17.488 4.389 -13.684 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.280 3.159 -12.495 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.211 4.043 -14.006 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.046 1.100 -13.581 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.602 2.018 -15.006 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.988 0.423 -14.666 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.597 1.431 -16.046 1.00 0.00 H new ATOM 327 N GLN A 25 18.061 4.066 -11.332 1.00 0.00 N ATOM 328 CA GLN A 25 18.628 3.878 -9.948 1.00 0.00 C ATOM 329 C GLN A 25 17.683 2.951 -9.166 1.00 0.00 C ATOM 330 O GLN A 25 16.494 2.962 -9.423 1.00 0.00 O ATOM 331 CB GLN A 25 18.701 5.220 -9.199 1.00 0.00 C ATOM 332 CG GLN A 25 19.759 6.147 -9.814 1.00 0.00 C ATOM 333 CD GLN A 25 19.773 7.463 -9.026 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.419 8.510 -9.529 1.00 0.00 O ATOM 335 NE2 GLN A 25 20.177 7.451 -7.784 1.00 0.00 N ATOM 0 H GLN A 25 17.921 5.038 -11.607 1.00 0.00 H new ATOM 0 HA GLN A 25 19.631 3.459 -10.030 1.00 0.00 H new ATOM 0 HB2 GLN A 25 17.727 5.708 -9.227 1.00 0.00 H new ATOM 0 HB3 GLN A 25 18.937 5.041 -8.150 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.741 5.675 -9.780 1.00 0.00 H new ATOM 0 HG3 GLN A 25 19.532 6.337 -10.863 1.00 0.00 H new ATOM 0 HE21 GLN A 25 20.476 6.576 -7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 25 20.193 8.317 -7.245 1.00 0.00 H new ATOM 344 N LYS A 26 18.216 2.184 -8.247 1.00 0.00 N ATOM 345 CA LYS A 26 17.341 1.261 -7.455 1.00 0.00 C ATOM 346 C LYS A 26 17.962 0.862 -6.110 1.00 0.00 C ATOM 347 O LYS A 26 19.105 0.450 -6.038 1.00 0.00 O ATOM 348 CB LYS A 26 17.059 -0.027 -8.288 1.00 0.00 C ATOM 349 CG LYS A 26 15.701 0.096 -9.031 1.00 0.00 C ATOM 350 CD LYS A 26 15.202 -1.296 -9.479 1.00 0.00 C ATOM 351 CE LYS A 26 15.997 -1.777 -10.709 1.00 0.00 C ATOM 352 NZ LYS A 26 15.422 -3.058 -11.212 1.00 0.00 N ATOM 0 H LYS A 26 19.208 2.156 -8.012 1.00 0.00 H new ATOM 0 HA LYS A 26 16.417 1.798 -7.242 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.862 -0.185 -9.008 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.044 -0.897 -7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.963 0.561 -8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.812 0.746 -9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.313 -2.010 -8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.140 -1.250 -9.719 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.965 -1.020 -11.493 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.045 -1.917 -10.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.961 -3.379 -12.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.475 -3.779 -10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.428 -2.911 -11.481 1.00 0.00 H new ATOM 366 N CYS A 27 17.165 1.012 -5.082 1.00 0.00 N ATOM 367 CA CYS A 27 17.589 0.671 -3.703 1.00 0.00 C ATOM 368 C CYS A 27 17.655 -0.849 -3.512 1.00 0.00 C ATOM 369 O CYS A 27 16.841 -1.587 -4.033 1.00 0.00 O ATOM 370 CB CYS A 27 16.591 1.261 -2.693 1.00 0.00 C ATOM 371 SG CYS A 27 16.364 3.055 -2.689 1.00 0.00 S ATOM 0 H CYS A 27 16.212 1.368 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 27 18.581 1.091 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.620 0.800 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 27 16.907 0.960 -1.694 1.00 0.00 H new ATOM 376 N ILE A 28 18.640 -1.244 -2.755 1.00 0.00 N ATOM 377 CA ILE A 28 18.892 -2.678 -2.431 1.00 0.00 C ATOM 378 C ILE A 28 19.039 -2.700 -0.909 1.00 0.00 C ATOM 379 O ILE A 28 18.689 -1.727 -0.273 1.00 0.00 O ATOM 380 CB ILE A 28 20.192 -3.147 -3.118 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.354 -2.172 -2.762 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.967 -3.283 -4.645 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.504 -1.021 -3.747 1.00 0.00 C ATOM 0 H ILE A 28 19.310 -0.603 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 28 18.098 -3.341 -2.774 1.00 0.00 H new ATOM 0 HB ILE A 28 20.475 -4.134 -2.752 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.185 -1.766 -1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.289 -2.732 -2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.890 -3.614 -5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.180 -4.013 -4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.673 -2.318 -5.057 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.331 -0.383 -3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.705 -1.418 -4.742 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.584 -0.437 -3.768 1.00 0.00 H new ATOM 395 N GLY A 29 19.555 -3.767 -0.360 1.00 0.00 N ATOM 396 CA GLY A 29 19.717 -3.849 1.118 1.00 0.00 C ATOM 397 C GLY A 29 21.175 -3.772 1.584 1.00 0.00 C ATOM 398 O GLY A 29 22.072 -4.299 0.956 1.00 0.00 O ATOM 0 H GLY A 29 19.872 -4.588 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.154 -3.039 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.281 -4.784 1.471 1.00 0.00 H new ATOM 402 N ALA A 30 21.336 -3.095 2.694 1.00 0.00 N ATOM 403 CA ALA A 30 22.675 -2.898 3.333 1.00 0.00 C ATOM 404 C ALA A 30 22.935 -4.127 4.207 1.00 0.00 C ATOM 405 O ALA A 30 24.055 -4.585 4.328 1.00 0.00 O ATOM 406 CB ALA A 30 22.649 -1.629 4.202 1.00 0.00 C ATOM 0 H ALA A 30 20.567 -2.656 3.201 1.00 0.00 H new ATOM 0 HA ALA A 30 23.458 -2.782 2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.624 -1.486 4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.414 -0.766 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.890 -1.734 4.977 1.00 0.00 H new ATOM 412 N HIS A 31 21.861 -4.607 4.785 1.00 0.00 N ATOM 413 CA HIS A 31 21.908 -5.811 5.673 1.00 0.00 C ATOM 414 C HIS A 31 21.751 -7.045 4.761 1.00 0.00 C ATOM 415 O HIS A 31 20.980 -7.950 5.014 1.00 0.00 O ATOM 416 CB HIS A 31 20.750 -5.699 6.697 1.00 0.00 C ATOM 417 CG HIS A 31 21.082 -6.519 7.950 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.498 -6.026 9.070 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.024 -7.884 8.181 1.00 0.00 C ATOM 420 CE1 HIS A 31 21.685 -6.979 9.925 1.00 0.00 C ATOM 421 NE2 HIS A 31 21.402 -8.152 9.415 1.00 0.00 N ATOM 0 H HIS A 31 20.930 -4.204 4.675 1.00 0.00 H new ATOM 0 HA HIS A 31 22.842 -5.892 6.229 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.591 -4.655 6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 31 19.822 -6.058 6.251 1.00 0.00 H new ATOM 0 HD2 HIS A 31 20.714 -8.621 7.455 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.032 -6.826 10.936 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.461 -9.064 9.869 1.00 0.00 H new HETATM 429 N CGU A 32 22.524 -7.011 3.706 1.00 0.00 N HETATM 430 CA CGU A 32 22.550 -8.082 2.680 1.00 0.00 C HETATM 431 C CGU A 32 23.832 -7.845 1.877 1.00 0.00 C HETATM 432 O CGU A 32 23.953 -6.871 1.158 1.00 0.00 O HETATM 433 CB CGU A 32 21.300 -7.961 1.771 1.00 0.00 C HETATM 434 CG CGU A 32 21.457 -8.875 0.502 1.00 0.00 C HETATM 435 CD1 CGU A 32 20.151 -9.661 0.300 1.00 0.00 C HETATM 436 CD2 CGU A 32 22.015 -8.023 -0.663 1.00 0.00 C HETATM 437 OE11 CGU A 32 20.051 -10.714 0.911 1.00 0.00 O HETATM 438 OE21 CGU A 32 21.342 -7.072 -1.027 1.00 0.00 O HETATM 0 HG CGU A 32 22.204 -9.663 0.600 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.408 -8.250 2.327 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.163 -6.924 1.466 1.00 0.00 H new HETATM 0 HA CGU A 32 22.536 -9.080 3.118 1.00 0.00 H new HETATM 0 H CGU A 32 23.278 -6.325 3.747 1.00 0.00 H new ATOM 444 N ASP A 33 24.747 -8.761 2.052 1.00 0.00 N ATOM 445 CA ASP A 33 26.064 -8.708 1.350 1.00 0.00 C ATOM 446 C ASP A 33 26.213 -10.018 0.559 1.00 0.00 C ATOM 447 O ASP A 33 27.159 -10.767 0.715 1.00 0.00 O ATOM 448 CB ASP A 33 27.173 -8.549 2.415 1.00 0.00 C ATOM 449 CG ASP A 33 28.431 -7.993 1.726 1.00 0.00 C ATOM 450 OD1 ASP A 33 28.482 -6.781 1.593 1.00 0.00 O ATOM 451 OD2 ASP A 33 29.265 -8.811 1.372 1.00 0.00 O ATOM 0 H ASP A 33 24.633 -9.565 2.669 1.00 0.00 H new ATOM 0 HA ASP A 33 26.136 -7.868 0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 33 26.845 -7.875 3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 33 27.390 -9.509 2.883 1.00 0.00 H new ATOM 456 N VAL A 34 25.234 -10.228 -0.282 1.00 0.00 N ATOM 457 CA VAL A 34 25.162 -11.438 -1.157 1.00 0.00 C ATOM 458 C VAL A 34 25.273 -10.999 -2.630 1.00 0.00 C ATOM 459 O VAL A 34 25.993 -11.674 -3.346 1.00 0.00 O ATOM 460 CB VAL A 34 23.808 -12.154 -0.901 1.00 0.00 C ATOM 461 CG1 VAL A 34 23.790 -13.527 -1.612 1.00 0.00 C ATOM 462 CG2 VAL A 34 23.593 -12.363 0.618 1.00 0.00 C ATOM 463 OXT VAL A 34 24.630 -10.014 -2.958 1.00 0.00 O ATOM 0 H VAL A 34 24.451 -9.585 -0.403 1.00 0.00 H new ATOM 0 HA VAL A 34 25.978 -12.125 -0.934 1.00 0.00 H new ATOM 0 HB VAL A 34 23.007 -11.530 -1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 34 22.836 -14.021 -1.426 1.00 0.00 H new ATOM 0 HG12 VAL A 34 23.921 -13.383 -2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.600 -14.147 -1.227 1.00 0.00 H new ATOM 0 HG21 VAL A 34 22.640 -12.866 0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 34 24.401 -12.974 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 34 23.586 -11.396 1.121 1.00 0.00 H new TER 473 VAL A 34