USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 SER OG : rot 177:sc= 0.819 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 173:sc= 0.935 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 136:sc= -1.76! (180deg=-2.45!) USER MOD Single : A 5 GLN : amide:sc= -0.0881 X(o=-0.088,f=-0.11) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -23:sc= 0.233 USER MOD Single : A 15 SER OG : rot 180:sc= -0.153 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0226 (180deg=-0.281) USER MOD Single : A 19 LYS NZ :NH3+ -110:sc= -2.36! (180deg=-5.04!) USER MOD Single : A 23 LYS NZ :NH3+ -105:sc= -1.87 (180deg=-4.8!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.31 USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.745 USER MOD Single : A 30 ASN : amide:sc= -0.214 K(o=-0.21,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.786 -6.669 5.224 1.00 1.00 N ATOM 2 CA VAL A 1 3.003 -6.546 6.694 1.00 1.00 C ATOM 3 C VAL A 1 3.306 -5.074 7.014 1.00 1.00 C ATOM 4 O VAL A 1 3.559 -4.279 6.127 1.00 1.00 O ATOM 5 CB VAL A 1 4.208 -7.411 7.139 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.326 -7.507 8.682 1.00 1.00 C ATOM 7 CG2 VAL A 1 4.125 -8.845 6.557 1.00 1.00 C ATOM 0 H1 VAL A 1 3.288 -7.507 4.868 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.769 -6.766 5.030 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.150 -5.819 4.747 1.00 1.00 H new ATOM 0 HA VAL A 1 2.112 -6.887 7.221 1.00 1.00 H new ATOM 0 HB VAL A 1 5.093 -6.909 6.750 1.00 1.00 H new ATOM 0 HG11 VAL A 1 5.186 -8.124 8.943 1.00 1.00 H new ATOM 0 HG12 VAL A 1 4.455 -6.509 9.100 1.00 1.00 H new ATOM 0 HG13 VAL A 1 3.420 -7.956 9.089 1.00 1.00 H new ATOM 0 HG21 VAL A 1 4.987 -9.423 6.890 1.00 1.00 H new ATOM 0 HG22 VAL A 1 3.210 -9.326 6.903 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.120 -8.796 5.468 1.00 1.00 H new ATOM 19 N VAL A 2 3.259 -4.754 8.281 1.00 1.00 N ATOM 20 CA VAL A 2 3.547 -3.357 8.734 1.00 1.00 C ATOM 21 C VAL A 2 5.053 -3.166 8.551 1.00 1.00 C ATOM 22 O VAL A 2 5.832 -3.748 9.283 1.00 1.00 O ATOM 23 CB VAL A 2 3.150 -3.191 10.218 1.00 1.00 C ATOM 24 CG1 VAL A 2 3.394 -1.737 10.692 1.00 1.00 C ATOM 25 CG2 VAL A 2 1.664 -3.559 10.420 1.00 1.00 C ATOM 0 H VAL A 2 3.031 -5.407 9.031 1.00 1.00 H new ATOM 0 HA VAL A 2 2.982 -2.617 8.166 1.00 1.00 H new ATOM 0 HB VAL A 2 3.771 -3.863 10.811 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.108 -1.643 11.739 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.450 -1.490 10.581 1.00 1.00 H new ATOM 0 HG13 VAL A 2 2.796 -1.053 10.090 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.399 -3.437 11.470 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.041 -2.905 9.810 1.00 1.00 H new ATOM 0 HG23 VAL A 2 1.502 -4.595 10.123 1.00 1.00 H new ATOM 35 N ILE A 3 5.418 -2.365 7.585 1.00 1.00 N ATOM 36 CA ILE A 3 6.876 -2.125 7.328 1.00 1.00 C ATOM 37 C ILE A 3 7.281 -0.673 7.098 1.00 1.00 C ATOM 38 O ILE A 3 6.469 0.207 6.910 1.00 1.00 O ATOM 39 CB ILE A 3 7.328 -2.963 6.087 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.661 -2.458 4.776 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.884 -4.403 6.324 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.295 -3.143 3.546 1.00 1.00 C ATOM 0 H ILE A 3 4.778 -1.868 6.965 1.00 1.00 H new ATOM 0 HA ILE A 3 7.373 -2.430 8.249 1.00 1.00 H new ATOM 0 HB ILE A 3 8.408 -2.874 5.974 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.591 -2.664 4.803 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.775 -1.377 4.696 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.183 -5.020 5.477 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.352 -4.783 7.232 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.800 -4.436 6.433 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.815 -2.777 2.638 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.360 -2.914 3.511 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.158 -4.222 3.619 1.00 1.00 H new ATOM 54 N GLY A 4 8.579 -0.521 7.123 1.00 1.00 N ATOM 55 CA GLY A 4 9.231 0.789 6.920 1.00 1.00 C ATOM 56 C GLY A 4 8.796 1.419 5.599 1.00 1.00 C ATOM 57 O GLY A 4 8.486 2.593 5.593 1.00 1.00 O ATOM 0 H GLY A 4 9.232 -1.288 7.283 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.980 1.456 7.745 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.314 0.665 6.929 1.00 1.00 H new ATOM 61 N GLN A 5 8.797 0.611 4.552 1.00 1.00 N ATOM 62 CA GLN A 5 8.401 1.054 3.166 1.00 1.00 C ATOM 63 C GLN A 5 7.505 2.293 3.165 1.00 1.00 C ATOM 64 O GLN A 5 6.295 2.195 3.229 1.00 1.00 O ATOM 65 CB GLN A 5 7.679 -0.107 2.428 1.00 1.00 C ATOM 66 CG GLN A 5 7.227 0.295 1.001 1.00 1.00 C ATOM 67 CD GLN A 5 8.416 0.833 0.198 1.00 1.00 C ATOM 68 OE1 GLN A 5 9.344 0.117 -0.122 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.426 2.095 -0.129 1.00 1.00 N ATOM 0 H GLN A 5 9.066 -0.371 4.606 1.00 1.00 H new ATOM 0 HA GLN A 5 9.321 1.323 2.648 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.346 -0.967 2.367 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.810 -0.419 3.008 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.796 -0.567 0.492 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.446 1.053 1.060 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.648 2.697 0.139 1.00 1.00 H new ATOM 0 HE22 GLN A 5 9.212 2.480 -0.653 1.00 1.00 H new ATOM 78 N ARG A 6 8.163 3.424 3.110 1.00 1.00 N ATOM 79 CA ARG A 6 7.458 4.737 3.100 1.00 1.00 C ATOM 80 C ARG A 6 6.185 4.732 2.242 1.00 1.00 C ATOM 81 O ARG A 6 6.137 4.102 1.201 1.00 1.00 O ATOM 82 CB ARG A 6 8.438 5.816 2.588 1.00 1.00 C ATOM 83 CG ARG A 6 8.859 5.520 1.133 1.00 1.00 C ATOM 84 CD ARG A 6 9.941 6.521 0.682 1.00 1.00 C ATOM 85 NE ARG A 6 11.132 6.364 1.569 1.00 1.00 N ATOM 86 CZ ARG A 6 12.274 5.977 1.071 1.00 1.00 C ATOM 87 NH1 ARG A 6 13.103 6.875 0.614 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.546 4.702 1.044 1.00 1.00 N ATOM 0 H ARG A 6 9.180 3.491 3.071 1.00 1.00 H new ATOM 0 HA ARG A 6 7.137 4.951 4.119 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.968 6.798 2.644 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.320 5.848 3.228 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.240 4.502 1.056 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.993 5.587 0.475 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.216 6.339 -0.357 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.560 7.541 0.737 1.00 1.00 H new ATOM 0 HE ARG A 6 11.052 6.560 2.567 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.854 7.864 0.649 1.00 1.00 H new ATOM 0 HH12 ARG A 6 14.000 6.588 0.222 1.00 1.00 H new ATOM 0 HH21 ARG A 6 11.872 4.029 1.408 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.433 4.378 0.659 1.00 1.00 H new ATOM 102 N CYS A 7 5.198 5.439 2.719 1.00 1.00 N ATOM 103 CA CYS A 7 3.905 5.525 1.991 1.00 1.00 C ATOM 104 C CYS A 7 3.555 6.988 1.728 1.00 1.00 C ATOM 105 O CYS A 7 4.108 7.883 2.341 1.00 1.00 O ATOM 106 CB CYS A 7 2.830 4.825 2.834 1.00 1.00 C ATOM 107 SG CYS A 7 2.482 5.444 4.494 1.00 1.00 S ATOM 0 H CYS A 7 5.235 5.966 3.592 1.00 1.00 H new ATOM 0 HA CYS A 7 3.972 5.029 1.023 1.00 1.00 H new ATOM 0 HB2 CYS A 7 1.898 4.854 2.269 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.114 3.777 2.926 1.00 1.00 H new ATOM 112 N TYR A 8 2.629 7.179 0.824 1.00 1.00 N ATOM 113 CA TYR A 8 2.156 8.539 0.435 1.00 1.00 C ATOM 114 C TYR A 8 0.686 8.553 0.830 1.00 1.00 C ATOM 115 O TYR A 8 0.247 9.339 1.648 1.00 1.00 O ATOM 116 CB TYR A 8 2.338 8.698 -1.074 1.00 1.00 C ATOM 117 CG TYR A 8 2.237 10.174 -1.507 1.00 1.00 C ATOM 118 CD1 TYR A 8 3.072 11.128 -0.955 1.00 1.00 C ATOM 119 CD2 TYR A 8 1.314 10.568 -2.459 1.00 1.00 C ATOM 120 CE1 TYR A 8 2.985 12.446 -1.345 1.00 1.00 C ATOM 121 CE2 TYR A 8 1.229 11.888 -2.848 1.00 1.00 C ATOM 122 CZ TYR A 8 2.062 12.838 -2.293 1.00 1.00 C ATOM 123 OH TYR A 8 1.972 14.159 -2.687 1.00 1.00 O ATOM 0 H TYR A 8 2.166 6.420 0.323 1.00 1.00 H new ATOM 0 HA TYR A 8 2.697 9.356 0.913 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.308 8.298 -1.368 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.581 8.113 -1.596 1.00 1.00 H new ATOM 0 HD1 TYR A 8 3.799 10.837 -0.211 1.00 1.00 H new ATOM 0 HD2 TYR A 8 0.655 9.836 -2.901 1.00 1.00 H new ATOM 0 HE1 TYR A 8 3.645 13.179 -0.905 1.00 1.00 H new ATOM 0 HE2 TYR A 8 0.504 12.181 -3.593 1.00 1.00 H new ATOM 0 HH TYR A 8 1.268 14.252 -3.363 1.00 1.00 H new ATOM 133 N ARG A 9 -0.006 7.648 0.200 1.00 1.00 N ATOM 134 CA ARG A 9 -1.471 7.470 0.428 1.00 1.00 C ATOM 135 C ARG A 9 -1.665 6.071 1.008 1.00 1.00 C ATOM 136 O ARG A 9 -0.736 5.285 1.019 1.00 1.00 O ATOM 137 CB ARG A 9 -2.236 7.564 -0.896 1.00 1.00 C ATOM 138 CG ARG A 9 -1.855 8.826 -1.699 1.00 1.00 C ATOM 139 CD ARG A 9 -2.077 10.121 -0.883 1.00 1.00 C ATOM 140 NE ARG A 9 -3.498 10.165 -0.426 1.00 1.00 N ATOM 141 CZ ARG A 9 -4.263 11.169 -0.762 1.00 1.00 C ATOM 142 NH1 ARG A 9 -4.747 11.218 -1.973 1.00 1.00 N ATOM 143 NH2 ARG A 9 -4.519 12.087 0.123 1.00 1.00 N ATOM 0 H ARG A 9 0.392 7.004 -0.484 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.844 8.244 1.098 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -2.031 6.678 -1.496 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.307 7.572 -0.695 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.809 8.762 -2.000 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.448 8.867 -2.613 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.404 10.147 -0.026 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.850 10.995 -1.493 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.872 9.410 0.149 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.526 10.479 -2.641 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.346 11.995 -2.252 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -4.124 12.015 1.061 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.114 12.879 -0.121 1.00 1.00 H new ATOM 157 N SER A 10 -2.867 5.821 1.473 1.00 1.00 N ATOM 158 CA SER A 10 -3.243 4.498 2.078 1.00 1.00 C ATOM 159 C SER A 10 -2.439 3.303 1.521 1.00 1.00 C ATOM 160 O SER A 10 -1.843 2.584 2.299 1.00 1.00 O ATOM 161 CB SER A 10 -4.754 4.260 1.855 1.00 1.00 C ATOM 162 OG SER A 10 -5.374 5.294 2.607 1.00 1.00 O ATOM 0 H SER A 10 -3.628 6.500 1.458 1.00 1.00 H new ATOM 0 HA SER A 10 -3.001 4.553 3.139 1.00 1.00 H new ATOM 0 HB2 SER A 10 -5.017 4.320 0.799 1.00 1.00 H new ATOM 0 HB3 SER A 10 -5.059 3.273 2.204 1.00 1.00 H new ATOM 0 HG SER A 10 -6.345 5.251 2.483 1.00 1.00 H new ATOM 168 N PRO A 11 -2.431 3.107 0.215 1.00 1.00 N ATOM 169 CA PRO A 11 -1.538 2.119 -0.416 1.00 1.00 C ATOM 170 C PRO A 11 -0.055 2.531 -0.478 1.00 1.00 C ATOM 171 O PRO A 11 0.629 2.421 0.512 1.00 1.00 O ATOM 172 CB PRO A 11 -2.183 1.912 -1.792 1.00 1.00 C ATOM 173 CG PRO A 11 -2.660 3.344 -2.127 1.00 1.00 C ATOM 174 CD PRO A 11 -3.284 3.792 -0.802 1.00 1.00 C ATOM 0 HA PRO A 11 -1.465 1.201 0.166 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.471 1.534 -2.526 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -3.010 1.202 -1.755 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.834 3.989 -2.427 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.384 3.352 -2.942 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.257 4.876 -0.688 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.328 3.489 -0.724 1.00 1.00 H new ATOM 182 N ASP A 12 0.365 2.992 -1.628 1.00 1.00 N ATOM 183 CA ASP A 12 1.778 3.429 -1.894 1.00 1.00 C ATOM 184 C ASP A 12 2.776 2.434 -1.247 1.00 1.00 C ATOM 185 O ASP A 12 3.885 2.764 -0.871 1.00 1.00 O ATOM 186 CB ASP A 12 1.935 4.845 -1.314 1.00 1.00 C ATOM 187 CG ASP A 12 3.177 5.534 -1.921 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.094 5.846 -3.096 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.138 5.714 -1.190 1.00 1.00 O ATOM 0 H ASP A 12 -0.246 3.089 -2.439 1.00 1.00 H new ATOM 0 HA ASP A 12 1.992 3.442 -2.963 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.043 5.434 -1.526 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.032 4.793 -0.230 1.00 1.00 H new ATOM 194 N CYS A 13 2.284 1.226 -1.167 1.00 1.00 N ATOM 195 CA CYS A 13 3.013 0.055 -0.592 1.00 1.00 C ATOM 196 C CYS A 13 2.371 -1.296 -0.957 1.00 1.00 C ATOM 197 O CYS A 13 3.052 -2.299 -0.904 1.00 1.00 O ATOM 198 CB CYS A 13 3.054 0.181 0.925 1.00 1.00 C ATOM 199 SG CYS A 13 3.918 -1.152 1.784 1.00 1.00 S ATOM 0 H CYS A 13 1.348 0.992 -1.498 1.00 1.00 H new ATOM 0 HA CYS A 13 4.016 0.068 -1.020 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.531 1.127 1.182 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.031 0.228 1.297 1.00 1.00 H new ATOM 204 N TYR A 14 1.101 -1.308 -1.309 1.00 1.00 N ATOM 205 CA TYR A 14 0.363 -2.558 -1.682 1.00 1.00 C ATOM 206 C TYR A 14 1.207 -3.522 -2.496 1.00 1.00 C ATOM 207 O TYR A 14 1.441 -4.632 -2.071 1.00 1.00 O ATOM 208 CB TYR A 14 -0.880 -2.165 -2.492 1.00 1.00 C ATOM 209 CG TYR A 14 -2.046 -1.636 -1.626 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.869 -1.213 -0.325 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.316 -1.582 -2.170 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.933 -0.748 0.403 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.382 -1.116 -1.430 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.196 -0.693 -0.130 1.00 1.00 C ATOM 215 OH TYR A 14 -5.253 -0.222 0.616 1.00 1.00 O ATOM 0 H TYR A 14 0.527 -0.466 -1.353 1.00 1.00 H new ATOM 0 HA TYR A 14 0.093 -3.073 -0.760 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.603 -1.401 -3.218 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.223 -3.032 -3.057 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.887 -1.248 0.122 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.475 -1.909 -3.187 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.774 -0.418 1.419 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.368 -1.082 -1.870 1.00 1.00 H new ATOM 0 HH TYR A 14 -5.044 -0.306 1.570 1.00 1.00 H new ATOM 225 N SER A 15 1.620 -3.054 -3.638 1.00 1.00 N ATOM 226 CA SER A 15 2.470 -3.863 -4.576 1.00 1.00 C ATOM 227 C SER A 15 3.595 -4.615 -3.839 1.00 1.00 C ATOM 228 O SER A 15 3.871 -5.768 -4.110 1.00 1.00 O ATOM 229 CB SER A 15 3.064 -2.917 -5.634 1.00 1.00 C ATOM 230 OG SER A 15 3.785 -1.947 -4.884 1.00 1.00 O ATOM 0 H SER A 15 1.401 -2.117 -3.977 1.00 1.00 H new ATOM 0 HA SER A 15 1.844 -4.620 -5.048 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.718 -3.453 -6.322 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.282 -2.453 -6.234 1.00 1.00 H new ATOM 0 HG SER A 15 4.199 -1.302 -5.495 1.00 1.00 H new ATOM 236 N ALA A 16 4.203 -3.906 -2.923 1.00 1.00 N ATOM 237 CA ALA A 16 5.317 -4.500 -2.121 1.00 1.00 C ATOM 238 C ALA A 16 4.737 -5.550 -1.177 1.00 1.00 C ATOM 239 O ALA A 16 5.217 -6.666 -1.116 1.00 1.00 O ATOM 240 CB ALA A 16 6.016 -3.389 -1.314 1.00 1.00 C ATOM 0 H ALA A 16 3.976 -2.938 -2.695 1.00 1.00 H new ATOM 0 HA ALA A 16 6.048 -4.968 -2.781 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.828 -3.820 -0.729 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.418 -2.641 -1.997 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.296 -2.918 -0.644 1.00 1.00 H new ATOM 246 N CYS A 17 3.707 -5.160 -0.468 1.00 1.00 N ATOM 247 CA CYS A 17 3.048 -6.098 0.485 1.00 1.00 C ATOM 248 C CYS A 17 2.629 -7.357 -0.258 1.00 1.00 C ATOM 249 O CYS A 17 2.667 -8.428 0.290 1.00 1.00 O ATOM 250 CB CYS A 17 1.795 -5.472 1.104 1.00 1.00 C ATOM 251 SG CYS A 17 1.079 -6.421 2.474 1.00 1.00 S ATOM 0 H CYS A 17 3.294 -4.228 -0.510 1.00 1.00 H new ATOM 0 HA CYS A 17 3.761 -6.328 1.277 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.042 -4.472 1.461 1.00 1.00 H new ATOM 0 HB3 CYS A 17 1.040 -5.355 0.326 1.00 1.00 H new ATOM 256 N LYS A 18 2.232 -7.186 -1.494 1.00 1.00 N ATOM 257 CA LYS A 18 1.801 -8.319 -2.348 1.00 1.00 C ATOM 258 C LYS A 18 3.046 -9.182 -2.586 1.00 1.00 C ATOM 259 O LYS A 18 3.049 -10.382 -2.396 1.00 1.00 O ATOM 260 CB LYS A 18 1.274 -7.772 -3.683 1.00 1.00 C ATOM 261 CG LYS A 18 0.706 -8.922 -4.547 1.00 1.00 C ATOM 262 CD LYS A 18 0.294 -8.424 -5.956 1.00 1.00 C ATOM 263 CE LYS A 18 1.500 -7.850 -6.737 1.00 1.00 C ATOM 264 NZ LYS A 18 2.586 -8.867 -6.847 1.00 1.00 N ATOM 0 H LYS A 18 2.190 -6.277 -1.954 1.00 1.00 H new ATOM 0 HA LYS A 18 1.008 -8.901 -1.880 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.498 -7.029 -3.499 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.077 -7.267 -4.220 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.453 -9.710 -4.643 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.158 -9.361 -4.048 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.145 -9.248 -6.519 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.475 -7.658 -5.860 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.182 -7.541 -7.733 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.877 -6.960 -6.232 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.294 -8.546 -7.538 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.039 -8.993 -5.919 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.183 -9.773 -7.161 1.00 1.00 H new ATOM 278 N LYS A 19 4.071 -8.494 -3.011 1.00 1.00 N ATOM 279 CA LYS A 19 5.388 -9.121 -3.306 1.00 1.00 C ATOM 280 C LYS A 19 5.995 -9.817 -2.065 1.00 1.00 C ATOM 281 O LYS A 19 6.791 -10.729 -2.208 1.00 1.00 O ATOM 282 CB LYS A 19 6.294 -7.993 -3.829 1.00 1.00 C ATOM 283 CG LYS A 19 7.615 -8.552 -4.378 1.00 1.00 C ATOM 284 CD LYS A 19 8.581 -7.416 -4.821 1.00 1.00 C ATOM 285 CE LYS A 19 7.992 -6.542 -5.957 1.00 1.00 C ATOM 286 NZ LYS A 19 6.931 -5.625 -5.445 1.00 1.00 N ATOM 0 H LYS A 19 4.046 -7.487 -3.171 1.00 1.00 H new ATOM 0 HA LYS A 19 5.280 -9.912 -4.048 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.776 -7.441 -4.613 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.501 -7.287 -3.025 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.097 -9.162 -3.614 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.409 -9.206 -5.226 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.810 -6.784 -3.963 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.522 -7.854 -5.155 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.788 -5.958 -6.419 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.576 -7.184 -6.734 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.004 -5.934 -5.801 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.927 -5.645 -4.405 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.122 -4.656 -5.772 1.00 1.00 H new ATOM 300 N LEU A 20 5.604 -9.374 -0.893 1.00 1.00 N ATOM 301 CA LEU A 20 6.127 -9.968 0.381 1.00 1.00 C ATOM 302 C LEU A 20 5.191 -10.964 1.101 1.00 1.00 C ATOM 303 O LEU A 20 5.667 -11.902 1.708 1.00 1.00 O ATOM 304 CB LEU A 20 6.459 -8.803 1.344 1.00 1.00 C ATOM 305 CG LEU A 20 7.905 -8.258 1.129 1.00 1.00 C ATOM 306 CD1 LEU A 20 8.137 -7.711 -0.291 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.157 -7.119 2.139 1.00 1.00 C ATOM 0 H LEU A 20 4.935 -8.615 -0.763 1.00 1.00 H new ATOM 0 HA LEU A 20 6.997 -10.561 0.100 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.742 -7.995 1.196 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.349 -9.142 2.374 1.00 1.00 H new ATOM 0 HG LEU A 20 8.592 -9.092 1.275 1.00 1.00 H new ATOM 0 HD11 LEU A 20 9.161 -7.347 -0.378 1.00 1.00 H new ATOM 0 HD12 LEU A 20 7.972 -8.506 -1.019 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.443 -6.893 -0.484 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.165 -6.727 2.001 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.432 -6.321 1.976 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.052 -7.503 3.154 1.00 1.00 H new ATOM 319 N VAL A 21 3.905 -10.737 1.017 1.00 1.00 N ATOM 320 CA VAL A 21 2.895 -11.629 1.679 1.00 1.00 C ATOM 321 C VAL A 21 2.052 -12.370 0.630 1.00 1.00 C ATOM 322 O VAL A 21 1.719 -13.521 0.831 1.00 1.00 O ATOM 323 CB VAL A 21 1.972 -10.757 2.619 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.693 -10.202 1.920 1.00 1.00 C ATOM 325 CG2 VAL A 21 1.537 -11.607 3.833 1.00 1.00 C ATOM 0 H VAL A 21 3.500 -9.953 0.506 1.00 1.00 H new ATOM 0 HA VAL A 21 3.415 -12.378 2.276 1.00 1.00 H new ATOM 0 HB VAL A 21 2.570 -9.895 2.916 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.114 -9.615 2.633 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.982 -9.570 1.080 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.087 -11.032 1.557 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.900 -11.010 4.485 1.00 1.00 H new ATOM 0 HG22 VAL A 21 0.985 -12.481 3.486 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.419 -11.931 4.385 1.00 1.00 H new ATOM 335 N GLY A 22 1.734 -11.691 -0.439 1.00 1.00 N ATOM 336 CA GLY A 22 0.920 -12.305 -1.523 1.00 1.00 C ATOM 337 C GLY A 22 -0.172 -11.405 -2.101 1.00 1.00 C ATOM 338 O GLY A 22 -0.483 -11.548 -3.270 1.00 1.00 O ATOM 0 H GLY A 22 2.009 -10.723 -0.608 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.587 -12.606 -2.331 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.455 -13.213 -1.138 1.00 1.00 H new ATOM 342 N LYS A 23 -0.731 -10.517 -1.311 1.00 1.00 N ATOM 343 CA LYS A 23 -1.817 -9.613 -1.831 1.00 1.00 C ATOM 344 C LYS A 23 -1.542 -8.103 -1.678 1.00 1.00 C ATOM 345 O LYS A 23 -0.992 -7.653 -0.690 1.00 1.00 O ATOM 346 CB LYS A 23 -3.137 -9.978 -1.107 1.00 1.00 C ATOM 347 CG LYS A 23 -2.986 -9.843 0.424 1.00 1.00 C ATOM 348 CD LYS A 23 -4.261 -10.299 1.187 1.00 1.00 C ATOM 349 CE LYS A 23 -5.488 -9.400 0.890 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.025 -9.649 -0.472 1.00 1.00 N ATOM 0 H LYS A 23 -0.485 -10.377 -0.331 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.873 -9.782 -2.906 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.939 -9.327 -1.455 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.423 -10.999 -1.359 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.135 -10.437 0.756 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.767 -8.805 0.675 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.495 -11.328 0.914 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.061 -10.291 2.258 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.266 -9.588 1.630 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.205 -8.352 0.985 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.757 -8.865 -1.100 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.633 -10.538 -0.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.062 -9.719 -0.429 1.00 1.00 H new ATOM 364 N ALA A 24 -1.947 -7.389 -2.701 1.00 1.00 N ATOM 365 CA ALA A 24 -1.798 -5.896 -2.792 1.00 1.00 C ATOM 366 C ALA A 24 -2.749 -5.145 -1.842 1.00 1.00 C ATOM 367 O ALA A 24 -3.707 -4.534 -2.275 1.00 1.00 O ATOM 368 CB ALA A 24 -2.053 -5.500 -4.262 1.00 1.00 C ATOM 0 H ALA A 24 -2.398 -7.801 -3.518 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.793 -5.612 -2.479 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -1.954 -4.420 -4.370 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.326 -5.997 -4.904 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.059 -5.803 -4.551 1.00 1.00 H new ATOM 374 N THR A 25 -2.461 -5.214 -0.568 1.00 1.00 N ATOM 375 CA THR A 25 -3.309 -4.525 0.453 1.00 1.00 C ATOM 376 C THR A 25 -2.413 -3.761 1.427 1.00 1.00 C ATOM 377 O THR A 25 -1.230 -3.590 1.200 1.00 1.00 O ATOM 378 CB THR A 25 -4.154 -5.610 1.186 1.00 1.00 C ATOM 379 OG1 THR A 25 -5.104 -4.936 2.001 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.315 -6.476 2.158 1.00 1.00 C ATOM 0 H THR A 25 -1.665 -5.725 -0.186 1.00 1.00 H new ATOM 0 HA THR A 25 -3.980 -3.804 -0.014 1.00 1.00 H new ATOM 0 HB THR A 25 -4.590 -6.251 0.420 1.00 1.00 H new ATOM 0 HG1 THR A 25 -5.654 -5.594 2.475 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.959 -7.213 2.638 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.529 -6.988 1.603 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.865 -5.838 2.918 1.00 1.00 H new ATOM 388 N GLY A 26 -3.041 -3.333 2.488 1.00 1.00 N ATOM 389 CA GLY A 26 -2.343 -2.569 3.564 1.00 1.00 C ATOM 390 C GLY A 26 -2.914 -1.183 3.858 1.00 1.00 C ATOM 391 O GLY A 26 -3.933 -0.777 3.331 1.00 1.00 O ATOM 0 H GLY A 26 -4.035 -3.485 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.372 -3.157 4.481 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.294 -2.460 3.287 1.00 1.00 H new ATOM 395 N LYS A 27 -2.202 -0.515 4.727 1.00 1.00 N ATOM 396 CA LYS A 27 -2.548 0.855 5.171 1.00 1.00 C ATOM 397 C LYS A 27 -1.253 1.688 5.243 1.00 1.00 C ATOM 398 O LYS A 27 -0.169 1.152 5.272 1.00 1.00 O ATOM 399 CB LYS A 27 -3.234 0.719 6.563 1.00 1.00 C ATOM 400 CG LYS A 27 -3.571 2.059 7.294 1.00 1.00 C ATOM 401 CD LYS A 27 -4.891 2.729 6.819 1.00 1.00 C ATOM 402 CE LYS A 27 -4.792 3.364 5.421 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.072 4.061 5.114 1.00 1.00 N ATOM 0 H LYS A 27 -1.358 -0.887 5.162 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.227 1.361 4.484 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.158 0.154 6.437 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.585 0.128 7.210 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.638 1.869 8.365 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.748 2.758 7.145 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.686 1.983 6.814 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.178 3.496 7.538 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.961 4.069 5.386 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.592 2.597 4.672 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -5.974 4.592 4.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.834 3.360 5.016 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.303 4.718 5.886 1.00 1.00 H new ATOM 417 N CYS A 28 -1.423 2.985 5.272 1.00 1.00 N ATOM 418 CA CYS A 28 -0.279 3.936 5.350 1.00 1.00 C ATOM 419 C CYS A 28 -0.326 4.441 6.782 1.00 1.00 C ATOM 420 O CYS A 28 -1.263 5.095 7.202 1.00 1.00 O ATOM 421 CB CYS A 28 -0.502 5.060 4.381 1.00 1.00 C ATOM 422 SG CYS A 28 0.712 6.395 4.303 1.00 1.00 S ATOM 0 H CYS A 28 -2.338 3.435 5.244 1.00 1.00 H new ATOM 0 HA CYS A 28 0.682 3.486 5.102 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.580 4.626 3.384 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.469 5.507 4.611 1.00 1.00 H new ATOM 427 N THR A 29 0.704 4.090 7.472 1.00 1.00 N ATOM 428 CA THR A 29 0.840 4.478 8.912 1.00 1.00 C ATOM 429 C THR A 29 2.179 5.136 9.210 1.00 1.00 C ATOM 430 O THR A 29 3.227 4.576 8.961 1.00 1.00 O ATOM 431 CB THR A 29 0.691 3.232 9.741 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.573 2.716 9.372 1.00 1.00 O ATOM 433 CG2 THR A 29 0.587 3.503 11.231 1.00 1.00 C ATOM 0 H THR A 29 1.480 3.540 7.104 1.00 1.00 H new ATOM 0 HA THR A 29 0.069 5.210 9.152 1.00 1.00 H new ATOM 0 HB THR A 29 1.555 2.589 9.571 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.963 2.233 10.130 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.482 2.559 11.766 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.487 4.015 11.571 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.283 4.130 11.427 1.00 1.00 H new ATOM 441 N ASN A 30 2.061 6.313 9.759 1.00 1.00 N ATOM 442 CA ASN A 30 3.234 7.162 10.140 1.00 1.00 C ATOM 443 C ASN A 30 4.189 7.272 8.933 1.00 1.00 C ATOM 444 O ASN A 30 5.397 7.239 9.052 1.00 1.00 O ATOM 445 CB ASN A 30 3.914 6.489 11.363 1.00 1.00 C ATOM 446 CG ASN A 30 4.837 7.470 12.097 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.821 7.952 11.572 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.543 7.787 13.327 1.00 1.00 N ATOM 0 H ASN A 30 1.160 6.742 9.969 1.00 1.00 H new ATOM 0 HA ASN A 30 2.936 8.175 10.411 1.00 1.00 H new ATOM 0 HB2 ASN A 30 3.151 6.121 12.049 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.489 5.624 11.032 1.00 1.00 H new ATOM 0 HD21 ASN A 30 5.138 8.436 13.842 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.718 7.386 13.774 1.00 1.00 H new ATOM 455 N GLY A 31 3.565 7.407 7.790 1.00 1.00 N ATOM 456 CA GLY A 31 4.279 7.529 6.495 1.00 1.00 C ATOM 457 C GLY A 31 5.118 6.287 6.158 1.00 1.00 C ATOM 458 O GLY A 31 6.044 6.372 5.380 1.00 1.00 O ATOM 0 H GLY A 31 2.549 7.438 7.706 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.553 7.698 5.700 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.929 8.404 6.525 1.00 1.00 H new ATOM 462 N ARG A 32 4.752 5.192 6.764 1.00 1.00 N ATOM 463 CA ARG A 32 5.425 3.868 6.585 1.00 1.00 C ATOM 464 C ARG A 32 4.332 2.842 6.311 1.00 1.00 C ATOM 465 O ARG A 32 3.178 3.097 6.572 1.00 1.00 O ATOM 466 CB ARG A 32 6.142 3.455 7.849 1.00 1.00 C ATOM 467 CG ARG A 32 7.162 4.525 8.254 1.00 1.00 C ATOM 468 CD ARG A 32 7.612 4.256 9.688 1.00 1.00 C ATOM 469 NE ARG A 32 8.364 2.972 9.722 1.00 1.00 N ATOM 470 CZ ARG A 32 7.913 1.966 10.425 1.00 1.00 C ATOM 471 NH1 ARG A 32 8.143 1.943 11.710 1.00 1.00 N ATOM 472 NH2 ARG A 32 7.248 1.020 9.822 1.00 1.00 N ATOM 0 H ARG A 32 3.967 5.159 7.415 1.00 1.00 H new ATOM 0 HA ARG A 32 6.149 3.932 5.773 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.421 3.307 8.653 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.647 2.501 7.694 1.00 1.00 H new ATOM 0 HG2 ARG A 32 8.018 4.505 7.580 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.719 5.518 8.177 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.241 5.071 10.045 1.00 1.00 H new ATOM 0 HD3 ARG A 32 6.749 4.205 10.351 1.00 1.00 H new ATOM 0 HE ARG A 32 9.233 2.877 9.196 1.00 1.00 H new ATOM 0 HH11 ARG A 32 8.666 2.701 12.148 1.00 1.00 H new ATOM 0 HH12 ARG A 32 7.799 1.167 12.276 1.00 1.00 H new ATOM 0 HH21 ARG A 32 7.086 1.072 8.816 1.00 1.00 H new ATOM 0 HH22 ARG A 32 6.890 0.228 10.356 1.00 1.00 H new ATOM 486 N CYS A 33 4.700 1.700 5.799 1.00 1.00 N ATOM 487 CA CYS A 33 3.662 0.669 5.519 1.00 1.00 C ATOM 488 C CYS A 33 3.099 0.000 6.759 1.00 1.00 C ATOM 489 O CYS A 33 3.798 -0.265 7.721 1.00 1.00 O ATOM 490 CB CYS A 33 4.199 -0.454 4.667 1.00 1.00 C ATOM 491 SG CYS A 33 3.064 -1.365 3.601 1.00 1.00 S ATOM 0 H CYS A 33 5.658 1.439 5.566 1.00 1.00 H new ATOM 0 HA CYS A 33 2.880 1.235 5.014 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.984 -0.040 4.034 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.674 -1.174 5.333 1.00 1.00 H new ATOM 496 N ASP A 34 1.831 -0.240 6.654 1.00 1.00 N ATOM 497 CA ASP A 34 1.056 -0.910 7.725 1.00 1.00 C ATOM 498 C ASP A 34 0.171 -1.948 7.031 1.00 1.00 C ATOM 499 O ASP A 34 -1.013 -1.747 6.894 1.00 1.00 O ATOM 500 CB ASP A 34 0.247 0.137 8.445 1.00 1.00 C ATOM 501 CG ASP A 34 -0.366 -0.413 9.739 1.00 1.00 C ATOM 502 OD1 ASP A 34 -1.240 -1.258 9.627 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.073 0.036 10.780 1.00 1.00 O ATOM 0 H ASP A 34 1.276 0.011 5.836 1.00 1.00 H new ATOM 0 HA ASP A 34 1.684 -1.407 8.465 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.882 0.992 8.677 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.547 0.498 7.791 1.00 1.00 H new ATOM 508 N CYS A 35 0.770 -3.036 6.605 1.00 1.00 N ATOM 509 CA CYS A 35 -0.024 -4.096 5.911 1.00 1.00 C ATOM 510 C CYS A 35 0.038 -5.441 6.660 1.00 1.00 C ATOM 511 O CYS A 35 -0.008 -6.469 6.006 1.00 1.00 O ATOM 512 CB CYS A 35 0.532 -4.171 4.468 1.00 1.00 C ATOM 513 SG CYS A 35 -0.325 -5.215 3.269 1.00 1.00 S ATOM 514 OXT CYS A 35 0.130 -5.358 7.875 1.00 1.00 O ATOM 0 H CYS A 35 1.766 -3.233 6.707 1.00 1.00 H new ATOM 0 HA CYS A 35 -1.086 -3.853 5.890 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.555 -3.157 4.068 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.565 -4.514 4.528 1.00 1.00 H new TER 519 CYS A 35