USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 12 CYS SG : rot -117:sc= 0.78 USER MOD Set 1.2: A 14 THR OG1 : rot 93:sc= 0.161 USER MOD Set 1.3: A 17 CYS SG : rot -155:sc= 0.674 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.158 K(o=2.3,f=-4.2) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.481 K(o=2.3,f=-3.3) USER MOD Set 2.1: A 24 LYS NZ :NH3+ -176:sc= 0.418 (180deg=0) USER MOD Set 2.2: A 25 TYR OH : rot 180:sc= 0.386 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.2 (180deg=1.17) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 160:sc= -0.172 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= 0.974 (180deg=0.575) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.652 -5.283 -6.963 1.00 0.00 N ATOM 88 CA LEU A 9 -3.681 -4.813 -5.970 1.00 0.00 C ATOM 89 C LEU A 9 -2.987 -3.519 -6.431 1.00 0.00 C ATOM 90 O LEU A 9 -2.452 -3.447 -7.540 1.00 0.00 O ATOM 91 CB LEU A 9 -2.621 -5.904 -5.688 1.00 0.00 C ATOM 92 CG LEU A 9 -3.006 -7.078 -4.766 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.377 -6.605 -3.361 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.147 -7.938 -5.305 1.00 0.00 C ATOM 0 HA LEU A 9 -4.228 -4.599 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.311 -6.322 -6.646 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.748 -5.415 -5.256 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.108 -7.694 -4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.641 -7.465 -2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.528 -6.087 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.227 -5.925 -3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.360 -8.743 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.037 -7.323 -5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.859 -8.364 -6.266 1.00 0.00 H new ATOM 106 N LEU A 10 -2.930 -2.529 -5.543 1.00 0.00 N ATOM 107 CA LEU A 10 -2.129 -1.311 -5.669 1.00 0.00 C ATOM 108 C LEU A 10 -0.788 -1.533 -4.951 1.00 0.00 C ATOM 109 O LEU A 10 -0.762 -2.134 -3.874 1.00 0.00 O ATOM 110 CB LEU A 10 -2.893 -0.112 -5.071 1.00 0.00 C ATOM 111 CG LEU A 10 -4.344 0.082 -5.553 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.951 1.293 -4.844 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.429 0.310 -7.063 1.00 0.00 C ATOM 0 H LEU A 10 -3.466 -2.554 -4.675 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.939 -1.088 -6.719 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.904 -0.220 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.334 0.796 -5.295 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.891 -0.831 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.978 1.435 -5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.943 1.126 -3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.366 2.182 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.471 0.441 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.863 1.203 -7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.013 -0.552 -7.585 1.00 0.00 H new ATOM 125 N LYS A 11 0.326 -1.076 -5.535 1.00 0.00 N ATOM 126 CA LYS A 11 1.693 -1.303 -5.020 1.00 0.00 C ATOM 127 C LYS A 11 2.306 -0.022 -4.444 1.00 0.00 C ATOM 128 O LYS A 11 2.078 1.070 -4.969 1.00 0.00 O ATOM 129 CB LYS A 11 2.607 -1.887 -6.117 1.00 0.00 C ATOM 130 CG LYS A 11 2.434 -3.393 -6.398 1.00 0.00 C ATOM 131 CD LYS A 11 1.141 -3.836 -7.106 1.00 0.00 C ATOM 132 CE LYS A 11 0.985 -3.179 -8.485 1.00 0.00 C ATOM 133 NZ LYS A 11 -0.190 -3.717 -9.219 1.00 0.00 N ATOM 0 H LYS A 11 0.309 -0.527 -6.395 1.00 0.00 H new ATOM 0 HA LYS A 11 1.613 -2.027 -4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.428 -1.340 -7.043 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.644 -1.705 -5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.279 -3.722 -7.002 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.496 -3.923 -5.447 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.143 -4.920 -7.219 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.282 -3.582 -6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.877 -2.101 -8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.888 -3.345 -9.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.324 -3.181 -10.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.029 -4.719 -9.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.040 -3.628 -8.627 1.00 0.00 H new ATOM 147 N CYS A 12 3.133 -0.169 -3.407 1.00 0.00 N ATOM 148 CA CYS A 12 3.967 0.902 -2.867 1.00 0.00 C ATOM 149 C CYS A 12 5.069 1.303 -3.884 1.00 0.00 C ATOM 150 O CYS A 12 5.766 0.421 -4.405 1.00 0.00 O ATOM 151 CB CYS A 12 4.536 0.410 -1.534 1.00 0.00 C ATOM 152 SG CYS A 12 5.428 1.748 -0.677 1.00 0.00 S ATOM 0 H CYS A 12 3.242 -1.053 -2.911 1.00 0.00 H new ATOM 0 HA CYS A 12 3.386 1.808 -2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.727 0.043 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.210 -0.429 -1.709 1.00 0.00 H new ATOM 0 HG CYS A 12 6.681 1.425 -0.555 1.00 0.00 H new ATOM 157 N PRO A 13 5.248 2.605 -4.192 1.00 0.00 N ATOM 158 CA PRO A 13 6.233 3.088 -5.162 1.00 0.00 C ATOM 159 C PRO A 13 7.651 3.242 -4.576 1.00 0.00 C ATOM 160 O PRO A 13 8.588 3.563 -5.313 1.00 0.00 O ATOM 161 CB PRO A 13 5.670 4.438 -5.622 1.00 0.00 C ATOM 162 CG PRO A 13 5.011 4.978 -4.354 1.00 0.00 C ATOM 163 CD PRO A 13 4.442 3.716 -3.708 1.00 0.00 C ATOM 0 HA PRO A 13 6.365 2.375 -5.976 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.455 5.102 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.952 4.322 -6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.731 5.476 -3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.230 5.704 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.486 3.783 -2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.394 3.581 -3.977 1.00 0.00 H new ATOM 171 N THR A 14 7.823 3.057 -3.262 1.00 0.00 N ATOM 172 CA THR A 14 9.073 3.381 -2.546 1.00 0.00 C ATOM 173 C THR A 14 10.177 2.349 -2.813 1.00 0.00 C ATOM 174 O THR A 14 9.929 1.142 -2.840 1.00 0.00 O ATOM 175 CB THR A 14 8.825 3.533 -1.034 1.00 0.00 C ATOM 176 OG1 THR A 14 7.735 4.401 -0.794 1.00 0.00 O ATOM 177 CG2 THR A 14 10.026 4.137 -0.304 1.00 0.00 C ATOM 0 H THR A 14 7.096 2.676 -2.657 1.00 0.00 H new ATOM 0 HA THR A 14 9.421 4.338 -2.936 1.00 0.00 H new ATOM 0 HB THR A 14 8.631 2.526 -0.663 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.910 3.877 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.800 4.223 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.895 3.493 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.240 5.125 -0.711 1.00 0.00 H new ATOM 185 N ASP A 15 11.420 2.812 -2.985 1.00 0.00 N ATOM 186 CA ASP A 15 12.588 1.945 -3.199 1.00 0.00 C ATOM 187 C ASP A 15 12.853 1.016 -1.994 1.00 0.00 C ATOM 188 O ASP A 15 12.821 1.448 -0.838 1.00 0.00 O ATOM 189 CB ASP A 15 13.816 2.809 -3.523 1.00 0.00 C ATOM 190 CG ASP A 15 15.064 1.954 -3.804 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.010 1.088 -4.710 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.099 2.144 -3.123 1.00 0.00 O ATOM 0 H ASP A 15 11.647 3.806 -2.980 1.00 0.00 H new ATOM 0 HA ASP A 15 12.379 1.292 -4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.601 3.433 -4.390 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.017 3.481 -2.689 1.00 0.00 H new ATOM 197 N GLY A 16 13.105 -0.269 -2.263 1.00 0.00 N ATOM 198 CA GLY A 16 13.319 -1.311 -1.246 1.00 0.00 C ATOM 199 C GLY A 16 12.051 -1.821 -0.537 1.00 0.00 C ATOM 200 O GLY A 16 12.141 -2.773 0.242 1.00 0.00 O ATOM 0 H GLY A 16 13.168 -0.625 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.814 -2.159 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.003 -0.922 -0.492 1.00 0.00 H new ATOM 204 N CYS A 17 10.879 -1.231 -0.809 1.00 0.00 N ATOM 205 CA CYS A 17 9.578 -1.676 -0.307 1.00 0.00 C ATOM 206 C CYS A 17 8.977 -2.796 -1.188 1.00 0.00 C ATOM 207 O CYS A 17 9.331 -2.959 -2.360 1.00 0.00 O ATOM 208 CB CYS A 17 8.677 -0.444 -0.163 1.00 0.00 C ATOM 209 SG CYS A 17 7.293 -0.808 0.961 1.00 0.00 S ATOM 0 H CYS A 17 10.812 -0.405 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 17 9.683 -2.136 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.256 0.396 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.294 -0.148 -1.140 1.00 0.00 H new ATOM 0 HG CYS A 17 6.295 -0.021 0.689 1.00 0.00 H new ATOM 214 N ASP A 18 8.070 -3.576 -0.602 1.00 0.00 N ATOM 215 CA ASP A 18 7.420 -4.752 -1.209 1.00 0.00 C ATOM 216 C ASP A 18 5.899 -4.811 -0.925 1.00 0.00 C ATOM 217 O ASP A 18 5.227 -5.798 -1.234 1.00 0.00 O ATOM 218 CB ASP A 18 8.159 -6.012 -0.725 1.00 0.00 C ATOM 219 CG ASP A 18 7.781 -7.287 -1.504 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.891 -7.292 -2.756 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.432 -8.310 -0.867 1.00 0.00 O ATOM 0 H ASP A 18 7.749 -3.404 0.351 1.00 0.00 H new ATOM 0 HA ASP A 18 7.493 -4.681 -2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.233 -5.849 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.944 -6.165 0.333 1.00 0.00 H new ATOM 226 N TYR A 19 5.345 -3.758 -0.315 1.00 0.00 N ATOM 227 CA TYR A 19 3.952 -3.695 0.133 1.00 0.00 C ATOM 228 C TYR A 19 2.945 -3.546 -1.022 1.00 0.00 C ATOM 229 O TYR A 19 3.167 -2.792 -1.976 1.00 0.00 O ATOM 230 CB TYR A 19 3.820 -2.546 1.138 1.00 0.00 C ATOM 231 CG TYR A 19 2.413 -2.324 1.667 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.963 -3.048 2.788 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.555 -1.400 1.038 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.661 -2.841 3.289 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.258 -1.189 1.538 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.195 -1.906 2.666 1.00 0.00 C ATOM 237 OH TYR A 19 -1.448 -1.689 3.148 1.00 0.00 O ATOM 0 H TYR A 19 5.867 -2.905 -0.115 1.00 0.00 H new ATOM 0 HA TYR A 19 3.703 -4.645 0.606 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.484 -2.740 1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.165 -1.626 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.616 -3.763 3.265 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.894 -0.853 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.318 -3.397 4.149 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.394 -0.475 1.057 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.808 -0.862 2.764 1.00 0.00 H new ATOM 247 N SER A 20 1.802 -4.232 -0.904 1.00 0.00 N ATOM 248 CA SER A 20 0.633 -4.058 -1.773 1.00 0.00 C ATOM 249 C SER A 20 -0.695 -4.252 -1.025 1.00 0.00 C ATOM 250 O SER A 20 -0.759 -4.942 -0.003 1.00 0.00 O ATOM 251 CB SER A 20 0.706 -4.978 -3.000 1.00 0.00 C ATOM 252 OG SER A 20 0.649 -6.350 -2.644 1.00 0.00 O ATOM 0 H SER A 20 1.661 -4.941 -0.184 1.00 0.00 H new ATOM 0 HA SER A 20 0.657 -3.024 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.117 -4.745 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.630 -4.783 -3.544 1.00 0.00 H new ATOM 0 HG SER A 20 0.697 -6.900 -3.454 1.00 0.00 H new ATOM 258 N THR A 21 -1.764 -3.624 -1.526 1.00 0.00 N ATOM 259 CA THR A 21 -3.118 -3.652 -0.940 1.00 0.00 C ATOM 260 C THR A 21 -4.187 -3.313 -1.989 1.00 0.00 C ATOM 261 O THR A 21 -3.905 -2.524 -2.894 1.00 0.00 O ATOM 262 CB THR A 21 -3.199 -2.673 0.245 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.487 -2.675 0.815 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.888 -1.222 -0.119 1.00 0.00 C ATOM 0 H THR A 21 -1.714 -3.064 -2.377 1.00 0.00 H new ATOM 0 HA THR A 21 -3.313 -4.663 -0.582 1.00 0.00 H new ATOM 0 HB THR A 21 -2.441 -3.033 0.940 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.442 -2.316 1.726 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.967 -0.598 0.772 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.876 -1.156 -0.519 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.598 -0.875 -0.869 1.00 0.00 H new ATOM 272 N PRO A 22 -5.414 -3.865 -1.929 1.00 0.00 N ATOM 273 CA PRO A 22 -6.468 -3.551 -2.898 1.00 0.00 C ATOM 274 C PRO A 22 -7.140 -2.178 -2.678 1.00 0.00 C ATOM 275 O PRO A 22 -7.973 -1.780 -3.495 1.00 0.00 O ATOM 276 CB PRO A 22 -7.462 -4.710 -2.782 1.00 0.00 C ATOM 277 CG PRO A 22 -7.348 -5.117 -1.314 1.00 0.00 C ATOM 278 CD PRO A 22 -5.862 -4.917 -1.021 1.00 0.00 C ATOM 0 HA PRO A 22 -6.051 -3.457 -3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.475 -4.399 -3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.203 -5.532 -3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.974 -4.496 -0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.656 -6.151 -1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.704 -4.629 0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.304 -5.839 -1.185 1.00 0.00 H new ATOM 286 N ASP A 23 -6.814 -1.444 -1.603 1.00 0.00 N ATOM 287 CA ASP A 23 -7.472 -0.178 -1.236 1.00 0.00 C ATOM 288 C ASP A 23 -6.535 1.047 -1.299 1.00 0.00 C ATOM 289 O ASP A 23 -5.446 1.055 -0.714 1.00 0.00 O ATOM 290 CB ASP A 23 -8.081 -0.303 0.166 1.00 0.00 C ATOM 291 CG ASP A 23 -9.138 0.777 0.418 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.742 1.929 0.706 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.351 0.479 0.311 1.00 0.00 O ATOM 0 H ASP A 23 -6.075 -1.716 -0.954 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.252 -0.003 -1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.532 -1.289 0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.293 -0.224 0.915 1.00 0.00 H new ATOM 298 N LYS A 24 -6.997 2.127 -1.944 1.00 0.00 N ATOM 299 CA LYS A 24 -6.303 3.426 -2.044 1.00 0.00 C ATOM 300 C LYS A 24 -5.926 4.010 -0.678 1.00 0.00 C ATOM 301 O LYS A 24 -4.804 4.484 -0.496 1.00 0.00 O ATOM 302 CB LYS A 24 -7.235 4.385 -2.814 1.00 0.00 C ATOM 303 CG LYS A 24 -6.764 5.849 -2.868 1.00 0.00 C ATOM 304 CD LYS A 24 -7.831 6.728 -3.536 1.00 0.00 C ATOM 305 CE LYS A 24 -7.477 8.212 -3.387 1.00 0.00 C ATOM 306 NZ LYS A 24 -8.617 9.084 -3.772 1.00 0.00 N ATOM 0 H LYS A 24 -7.895 2.124 -2.428 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.358 3.286 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.346 4.017 -3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.223 4.354 -2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.564 6.211 -1.860 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.828 5.917 -3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.912 6.472 -4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.804 6.534 -3.086 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.192 8.418 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.613 8.445 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.323 10.081 -3.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.916 8.857 -4.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.411 8.926 -3.119 1.00 0.00 H new ATOM 320 N TYR A 25 -6.837 3.980 0.291 1.00 0.00 N ATOM 321 CA TYR A 25 -6.649 4.623 1.593 1.00 0.00 C ATOM 322 C TYR A 25 -5.805 3.760 2.538 1.00 0.00 C ATOM 323 O TYR A 25 -5.040 4.304 3.339 1.00 0.00 O ATOM 324 CB TYR A 25 -8.014 5.027 2.164 1.00 0.00 C ATOM 325 CG TYR A 25 -8.794 5.917 1.207 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.387 7.251 1.002 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.865 5.391 0.458 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.038 8.051 0.044 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.524 6.190 -0.497 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.105 7.522 -0.711 1.00 0.00 C ATOM 331 OH TYR A 25 -10.702 8.291 -1.667 1.00 0.00 O ATOM 0 H TYR A 25 -7.735 3.505 0.196 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.070 5.538 1.470 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.596 4.131 2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.871 5.550 3.109 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.573 7.661 1.582 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.182 4.371 0.617 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.720 9.071 -0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.348 5.785 -1.065 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.419 7.780 -2.098 1.00 0.00 H new ATOM 341 N LYS A 26 -5.835 2.425 2.383 1.00 0.00 N ATOM 342 CA LYS A 26 -4.883 1.520 3.055 1.00 0.00 C ATOM 343 C LYS A 26 -3.458 1.748 2.536 1.00 0.00 C ATOM 344 O LYS A 26 -2.517 1.752 3.330 1.00 0.00 O ATOM 345 CB LYS A 26 -5.287 0.048 2.883 1.00 0.00 C ATOM 346 CG LYS A 26 -6.646 -0.291 3.522 1.00 0.00 C ATOM 347 CD LYS A 26 -6.961 -1.790 3.402 1.00 0.00 C ATOM 348 CE LYS A 26 -8.337 -2.086 4.012 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.665 -3.535 3.946 1.00 0.00 N ATOM 0 H LYS A 26 -6.514 1.944 1.793 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.908 1.751 4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.324 -0.189 1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.518 -0.586 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.638 -0.002 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.432 0.288 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.946 -2.091 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.194 -2.373 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.354 -1.756 5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.100 -1.515 3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.602 -3.698 4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.673 -3.844 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.950 -4.077 4.472 1.00 0.00 H new ATOM 363 N LEU A 27 -3.295 2.025 1.236 1.00 0.00 N ATOM 364 CA LEU A 27 -1.998 2.389 0.657 1.00 0.00 C ATOM 365 C LEU A 27 -1.503 3.745 1.183 1.00 0.00 C ATOM 366 O LEU A 27 -0.360 3.830 1.616 1.00 0.00 O ATOM 367 CB LEU A 27 -2.073 2.359 -0.880 1.00 0.00 C ATOM 368 CG LEU A 27 -0.715 2.589 -1.578 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.351 1.564 -1.181 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.900 2.500 -3.090 1.00 0.00 C ATOM 0 H LEU A 27 -4.057 2.003 0.559 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.262 1.649 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.474 1.396 -1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.776 3.122 -1.215 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.373 3.575 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.280 1.783 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.522 1.615 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.011 0.563 -1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.058 2.662 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.281 1.513 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.609 3.261 -3.415 1.00 0.00 H new ATOM 382 N GLN A 28 -2.351 4.778 1.239 1.00 0.00 N ATOM 383 CA GLN A 28 -1.991 6.074 1.843 1.00 0.00 C ATOM 384 C GLN A 28 -1.546 5.935 3.308 1.00 0.00 C ATOM 385 O GLN A 28 -0.539 6.517 3.720 1.00 0.00 O ATOM 386 CB GLN A 28 -3.180 7.044 1.752 1.00 0.00 C ATOM 387 CG GLN A 28 -3.370 7.538 0.316 1.00 0.00 C ATOM 388 CD GLN A 28 -4.458 8.602 0.162 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.215 8.922 1.070 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.580 9.203 -1.004 1.00 0.00 N ATOM 0 H GLN A 28 -3.301 4.744 0.870 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.144 6.467 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.088 6.547 2.093 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.014 7.893 2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.425 7.944 -0.045 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.615 6.688 -0.320 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.960 8.952 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.294 9.919 -1.136 1.00 0.00 H new ATOM 399 N ALA A 29 -2.251 5.098 4.067 1.00 0.00 N ATOM 400 CA ALA A 29 -1.896 4.738 5.444 1.00 0.00 C ATOM 401 C ALA A 29 -0.572 3.945 5.565 1.00 0.00 C ATOM 402 O ALA A 29 0.030 3.934 6.642 1.00 0.00 O ATOM 403 CB ALA A 29 -3.075 3.989 6.075 1.00 0.00 C ATOM 0 H ALA A 29 -3.102 4.641 3.738 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.706 5.661 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.825 3.715 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.956 4.631 6.076 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.284 3.088 5.499 1.00 0.00 H new ATOM 409 N HIS A 30 -0.079 3.336 4.480 1.00 0.00 N ATOM 410 CA HIS A 30 1.262 2.747 4.403 1.00 0.00 C ATOM 411 C HIS A 30 2.321 3.757 3.917 1.00 0.00 C ATOM 412 O HIS A 30 3.426 3.757 4.447 1.00 0.00 O ATOM 413 CB HIS A 30 1.220 1.492 3.518 1.00 0.00 C ATOM 414 CG HIS A 30 2.594 0.936 3.248 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.339 0.150 4.093 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.380 1.225 2.166 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.548 -0.031 3.545 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.639 0.619 2.361 1.00 0.00 N ATOM 0 H HIS A 30 -0.611 3.237 3.615 1.00 0.00 H new ATOM 0 HA HIS A 30 1.568 2.460 5.409 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.611 0.729 4.002 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.736 1.734 2.572 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.025 -0.231 4.986 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.087 1.815 1.310 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.341 -0.615 3.987 1.00 0.00 H new ATOM 426 N LEU A 31 2.021 4.651 2.964 1.00 0.00 N ATOM 427 CA LEU A 31 2.999 5.628 2.440 1.00 0.00 C ATOM 428 C LEU A 31 3.615 6.501 3.551 1.00 0.00 C ATOM 429 O LEU A 31 4.816 6.776 3.520 1.00 0.00 O ATOM 430 CB LEU A 31 2.346 6.529 1.376 1.00 0.00 C ATOM 431 CG LEU A 31 1.945 5.848 0.054 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.231 6.854 -0.850 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.139 5.292 -0.716 1.00 0.00 C ATOM 0 H LEU A 31 1.099 4.721 2.533 1.00 0.00 H new ATOM 0 HA LEU A 31 3.806 5.051 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.455 6.981 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.036 7.341 1.146 1.00 0.00 H new ATOM 0 HG LEU A 31 1.294 5.016 0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.949 6.368 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.336 7.223 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.898 7.689 -1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.792 4.825 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.826 6.103 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.653 4.550 -0.104 1.00 0.00 H new ATOM 445 N LYS A 32 2.829 6.862 4.579 1.00 0.00 N ATOM 446 CA LYS A 32 3.313 7.608 5.756 1.00 0.00 C ATOM 447 C LYS A 32 4.400 6.887 6.570 1.00 0.00 C ATOM 448 O LYS A 32 5.187 7.544 7.250 1.00 0.00 O ATOM 449 CB LYS A 32 2.140 8.042 6.651 1.00 0.00 C ATOM 450 CG LYS A 32 1.270 6.896 7.193 1.00 0.00 C ATOM 451 CD LYS A 32 0.383 7.395 8.350 1.00 0.00 C ATOM 452 CE LYS A 32 -0.657 6.376 8.841 1.00 0.00 C ATOM 453 NZ LYS A 32 -0.055 5.079 9.251 1.00 0.00 N ATOM 0 H LYS A 32 1.833 6.644 4.618 1.00 0.00 H new ATOM 0 HA LYS A 32 3.804 8.494 5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.537 8.605 7.495 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.504 8.723 6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.646 6.496 6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.906 6.081 7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.023 7.674 9.187 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.135 8.299 8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.202 6.800 9.685 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.384 6.198 8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.687 4.601 9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.077 4.477 8.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.866 5.251 9.702 1.00 0.00 H new ATOM 467 N VAL A 33 4.507 5.560 6.462 1.00 0.00 N ATOM 468 CA VAL A 33 5.561 4.756 7.117 1.00 0.00 C ATOM 469 C VAL A 33 6.966 5.098 6.595 1.00 0.00 C ATOM 470 O VAL A 33 7.954 4.906 7.304 1.00 0.00 O ATOM 471 CB VAL A 33 5.242 3.244 6.994 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.961 2.513 5.850 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.557 2.495 8.289 1.00 0.00 C ATOM 0 H VAL A 33 3.858 4.999 5.911 1.00 0.00 H new ATOM 0 HA VAL A 33 5.567 5.013 8.176 1.00 0.00 H new ATOM 0 HB VAL A 33 4.175 3.232 6.774 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.670 1.462 5.850 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.684 2.966 4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.039 2.591 5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.321 1.438 8.165 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.616 2.605 8.525 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.960 2.907 9.102 1.00 0.00 H new ATOM 483 N HIS A 34 7.055 5.641 5.373 1.00 0.00 N ATOM 484 CA HIS A 34 8.306 6.045 4.722 1.00 0.00 C ATOM 485 C HIS A 34 8.680 7.523 4.959 1.00 0.00 C ATOM 486 O HIS A 34 9.833 7.900 4.733 1.00 0.00 O ATOM 487 CB HIS A 34 8.199 5.729 3.221 1.00 0.00 C ATOM 488 CG HIS A 34 7.980 4.265 2.923 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.859 3.245 3.205 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.902 3.706 2.289 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.341 2.097 2.749 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.136 2.317 2.167 1.00 0.00 N ATOM 0 H HIS A 34 6.233 5.816 4.794 1.00 0.00 H new ATOM 0 HA HIS A 34 9.118 5.475 5.174 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.377 6.304 2.795 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.111 6.060 2.723 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.026 4.234 1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.817 1.131 2.833 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.526 1.625 1.732 1.00 0.00 H new