USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 15 CYS SG : rot -136:sc= -2.57 USER MOD Set 1.2: A 18 CYS SG : rot -107:sc= 0.345 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.16 K(o=-8.8,f=-10) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-8.8,f=-8.8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.38! K(o=-8.8!,f=-11) USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= -0.055 (180deg=-1.83!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.425 USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 0.173 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.608 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.932 K(o=-0.93,f=-4.8!) USER MOD Single : A 29 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.036 13.098 -0.769 1.00 0.00 N ATOM 103 CA LYS A 11 -2.705 12.669 -0.358 1.00 0.00 C ATOM 104 C LYS A 11 -2.001 11.922 -1.487 1.00 0.00 C ATOM 105 O LYS A 11 -2.633 11.326 -2.358 1.00 0.00 O ATOM 106 CB LYS A 11 -2.795 11.774 0.881 1.00 0.00 C ATOM 107 CG LYS A 11 -3.373 12.477 2.097 1.00 0.00 C ATOM 108 CD LYS A 11 -2.421 13.531 2.637 1.00 0.00 C ATOM 109 CE LYS A 11 -3.132 14.500 3.569 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.369 13.905 4.913 1.00 0.00 N ATOM 0 HA LYS A 11 -2.123 13.558 -0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.410 10.905 0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.799 11.404 1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.322 12.944 1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.585 11.744 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.604 13.045 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.978 14.082 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.536 15.407 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.085 14.794 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.331 14.140 5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.265 12.872 4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.677 14.287 5.589 1.00 0.00 H new ATOM 124 N PRO A 12 -0.660 11.953 -1.472 1.00 0.00 N ATOM 125 CA PRO A 12 0.159 11.283 -2.486 1.00 0.00 C ATOM 126 C PRO A 12 0.096 9.764 -2.371 1.00 0.00 C ATOM 127 O PRO A 12 -0.794 9.218 -1.718 1.00 0.00 O ATOM 128 CB PRO A 12 1.574 11.783 -2.187 1.00 0.00 C ATOM 129 CG PRO A 12 1.551 12.145 -0.742 1.00 0.00 C ATOM 130 CD PRO A 12 0.160 12.645 -0.463 1.00 0.00 C ATOM 0 HA PRO A 12 -0.182 11.506 -3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.317 11.012 -2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.829 12.643 -2.806 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.788 11.282 -0.120 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.293 12.912 -0.520 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.159 12.401 0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.094 13.728 -0.566 1.00 0.00 H new ATOM 138 N TYR A 13 1.044 9.087 -3.008 1.00 0.00 N ATOM 139 CA TYR A 13 1.095 7.630 -2.978 1.00 0.00 C ATOM 140 C TYR A 13 -0.304 7.034 -3.105 1.00 0.00 C ATOM 141 O TYR A 13 -0.679 6.139 -2.347 1.00 0.00 O ATOM 142 CB TYR A 13 1.752 7.148 -1.684 1.00 0.00 C ATOM 143 CG TYR A 13 3.161 7.662 -1.492 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.397 8.894 -0.895 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.257 6.915 -1.907 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.682 9.368 -0.719 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.546 7.380 -1.734 1.00 0.00 C ATOM 148 CZ TYR A 13 5.753 8.607 -1.140 1.00 0.00 C ATOM 149 OH TYR A 13 7.035 9.076 -0.965 1.00 0.00 O ATOM 0 H TYR A 13 1.788 9.524 -3.552 1.00 0.00 H new ATOM 0 HA TYR A 13 1.692 7.295 -3.826 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.141 7.462 -0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.768 6.058 -1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.561 9.491 -0.563 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.098 5.954 -2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.848 10.329 -0.254 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.386 6.786 -2.062 1.00 0.00 H new ATOM 0 HH TYR A 13 7.674 8.420 -1.314 1.00 0.00 H new ATOM 159 N GLU A 14 -1.070 7.537 -4.068 1.00 0.00 N ATOM 160 CA GLU A 14 -2.427 7.054 -4.294 1.00 0.00 C ATOM 161 C GLU A 14 -2.416 5.614 -4.799 1.00 0.00 C ATOM 162 O GLU A 14 -1.943 5.334 -5.901 1.00 0.00 O ATOM 163 CB GLU A 14 -3.151 7.953 -5.298 1.00 0.00 C ATOM 164 CG GLU A 14 -4.663 7.937 -5.149 1.00 0.00 C ATOM 165 CD GLU A 14 -5.328 9.119 -5.828 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.983 9.406 -6.993 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.195 9.756 -5.194 1.00 0.00 O ATOM 0 H GLU A 14 -0.774 8.278 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.958 7.082 -3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.794 8.976 -5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.891 7.638 -6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.056 7.012 -5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.920 7.939 -4.090 1.00 0.00 H new ATOM 174 N CYS A 15 -2.939 4.704 -3.984 1.00 0.00 N ATOM 175 CA CYS A 15 -2.989 3.292 -4.346 1.00 0.00 C ATOM 176 C CYS A 15 -3.738 3.094 -5.661 1.00 0.00 C ATOM 177 O CYS A 15 -4.947 3.311 -5.738 1.00 0.00 O ATOM 178 CB CYS A 15 -3.663 2.483 -3.236 1.00 0.00 C ATOM 179 SG CYS A 15 -3.366 0.689 -3.338 1.00 0.00 S ATOM 0 H CYS A 15 -3.334 4.919 -3.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.966 2.939 -4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.308 2.845 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.737 2.665 -3.269 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.478 0.052 -3.121 1.00 0.00 H new ATOM 184 N SER A 16 -3.010 2.680 -6.693 1.00 0.00 N ATOM 185 CA SER A 16 -3.603 2.456 -8.006 1.00 0.00 C ATOM 186 C SER A 16 -4.275 1.087 -8.072 1.00 0.00 C ATOM 187 O SER A 16 -4.191 0.391 -9.083 1.00 0.00 O ATOM 188 CB SER A 16 -2.536 2.566 -9.097 1.00 0.00 C ATOM 189 OG SER A 16 -3.124 2.566 -10.387 1.00 0.00 O ATOM 0 H SER A 16 -2.008 2.493 -6.645 1.00 0.00 H new ATOM 0 HA SER A 16 -4.361 3.222 -8.171 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.960 3.481 -8.956 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.837 1.734 -9.012 1.00 0.00 H new ATOM 0 HG SER A 16 -3.726 1.798 -10.472 1.00 0.00 H new ATOM 195 N ASP A 17 -4.941 0.710 -6.986 1.00 0.00 N ATOM 196 CA ASP A 17 -5.628 -0.575 -6.919 1.00 0.00 C ATOM 197 C ASP A 17 -7.045 -0.405 -6.381 1.00 0.00 C ATOM 198 O ASP A 17 -7.985 -1.035 -6.867 1.00 0.00 O ATOM 199 CB ASP A 17 -4.847 -1.550 -6.037 1.00 0.00 C ATOM 200 CG ASP A 17 -3.855 -2.379 -6.828 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.168 -2.737 -7.983 1.00 0.00 O ATOM 202 OD2 ASP A 17 -2.766 -2.671 -6.293 1.00 0.00 O ATOM 0 H ASP A 17 -5.020 1.275 -6.141 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.688 -0.981 -7.929 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.316 -0.992 -5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.545 -2.213 -5.527 1.00 0.00 H new ATOM 207 N CYS A 18 -7.192 0.450 -5.374 1.00 0.00 N ATOM 208 CA CYS A 18 -8.493 0.702 -4.768 1.00 0.00 C ATOM 209 C CYS A 18 -8.871 2.176 -4.883 1.00 0.00 C ATOM 210 O CYS A 18 -10.020 2.513 -5.165 1.00 0.00 O ATOM 211 CB CYS A 18 -8.485 0.280 -3.297 1.00 0.00 C ATOM 212 SG CYS A 18 -7.116 0.991 -2.328 1.00 0.00 S ATOM 0 H CYS A 18 -6.425 0.980 -4.961 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.236 0.111 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.430 0.574 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.429 -0.807 -3.242 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.240 0.065 -2.070 1.00 0.00 H new ATOM 217 N GLY A 19 -7.894 3.050 -4.663 1.00 0.00 N ATOM 218 CA GLY A 19 -8.142 4.478 -4.746 1.00 0.00 C ATOM 219 C GLY A 19 -7.766 5.208 -3.472 1.00 0.00 C ATOM 220 O GLY A 19 -8.172 6.350 -3.259 1.00 0.00 O ATOM 0 H GLY A 19 -6.935 2.795 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.576 4.894 -5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.197 4.648 -4.961 1.00 0.00 H new ATOM 224 N LYS A 20 -6.989 4.547 -2.621 1.00 0.00 N ATOM 225 CA LYS A 20 -6.558 5.138 -1.360 1.00 0.00 C ATOM 226 C LYS A 20 -5.382 6.086 -1.578 1.00 0.00 C ATOM 227 O LYS A 20 -4.852 6.189 -2.685 1.00 0.00 O ATOM 228 CB LYS A 20 -6.166 4.043 -0.367 1.00 0.00 C ATOM 229 CG LYS A 20 -7.337 3.499 0.433 1.00 0.00 C ATOM 230 CD LYS A 20 -6.869 2.756 1.673 1.00 0.00 C ATOM 231 CE LYS A 20 -6.517 3.717 2.798 1.00 0.00 C ATOM 232 NZ LYS A 20 -5.975 3.002 3.987 1.00 0.00 N ATOM 0 H LYS A 20 -6.645 3.601 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.392 5.709 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.696 3.223 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.419 4.439 0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.992 4.320 0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.926 2.829 -0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.651 2.074 2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.999 2.147 1.427 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.782 4.440 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.405 4.280 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.354 3.433 4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.254 2.001 3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.937 3.072 3.991 1.00 0.00 H new ATOM 246 N SER A 21 -4.979 6.775 -0.516 1.00 0.00 N ATOM 247 CA SER A 21 -3.867 7.716 -0.592 1.00 0.00 C ATOM 248 C SER A 21 -3.068 7.719 0.708 1.00 0.00 C ATOM 249 O SER A 21 -3.636 7.670 1.799 1.00 0.00 O ATOM 250 CB SER A 21 -4.383 9.125 -0.890 1.00 0.00 C ATOM 251 OG SER A 21 -5.218 9.594 0.155 1.00 0.00 O ATOM 0 H SER A 21 -5.405 6.700 0.408 1.00 0.00 H new ATOM 0 HA SER A 21 -3.210 7.399 -1.402 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.541 9.804 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.937 9.122 -1.829 1.00 0.00 H new ATOM 0 HG SER A 21 -5.533 10.497 -0.059 1.00 0.00 H new ATOM 257 N PHE A 22 -1.746 7.777 0.583 1.00 0.00 N ATOM 258 CA PHE A 22 -0.868 7.785 1.746 1.00 0.00 C ATOM 259 C PHE A 22 0.235 8.828 1.587 1.00 0.00 C ATOM 260 O PHE A 22 0.632 9.161 0.470 1.00 0.00 O ATOM 261 CB PHE A 22 -0.250 6.401 1.956 1.00 0.00 C ATOM 262 CG PHE A 22 -1.259 5.288 1.953 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.758 4.791 0.760 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.708 4.739 3.144 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.687 3.767 0.755 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.636 3.715 3.144 1.00 0.00 C ATOM 267 CZ PHE A 22 -3.126 3.228 1.948 1.00 0.00 C ATOM 0 H PHE A 22 -1.260 7.819 -0.313 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.466 8.044 2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.485 6.217 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.287 6.392 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.418 5.208 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.328 5.116 4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.069 3.389 -0.182 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.978 3.296 4.079 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.851 2.427 1.946 1.00 0.00 H new ATOM 277 N ILE A 23 0.725 9.339 2.712 1.00 0.00 N ATOM 278 CA ILE A 23 1.782 10.342 2.698 1.00 0.00 C ATOM 279 C ILE A 23 3.158 9.690 2.627 1.00 0.00 C ATOM 280 O ILE A 23 4.071 10.209 1.984 1.00 0.00 O ATOM 281 CB ILE A 23 1.717 11.245 3.944 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.374 11.975 4.004 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.867 12.241 3.936 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.096 12.621 5.342 1.00 0.00 C ATOM 0 H ILE A 23 0.407 9.075 3.644 1.00 0.00 H new ATOM 0 HA ILE A 23 1.626 10.952 1.808 1.00 0.00 H new ATOM 0 HB ILE A 23 1.808 10.620 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.351 12.741 3.228 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.425 11.268 3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.808 12.872 4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.815 11.703 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.804 12.863 3.043 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.873 13.120 5.311 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.086 11.857 6.120 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.874 13.352 5.562 1.00 0.00 H new ATOM 296 N LYS A 24 3.300 8.548 3.290 1.00 0.00 N ATOM 297 CA LYS A 24 4.564 7.821 3.300 1.00 0.00 C ATOM 298 C LYS A 24 4.491 6.590 2.403 1.00 0.00 C ATOM 299 O LYS A 24 3.549 5.802 2.488 1.00 0.00 O ATOM 300 CB LYS A 24 4.925 7.404 4.728 1.00 0.00 C ATOM 301 CG LYS A 24 5.253 8.574 5.639 1.00 0.00 C ATOM 302 CD LYS A 24 3.998 9.177 6.247 1.00 0.00 C ATOM 303 CE LYS A 24 4.262 10.566 6.809 1.00 0.00 C ATOM 304 NZ LYS A 24 5.068 10.514 8.059 1.00 0.00 N ATOM 0 H LYS A 24 2.555 8.105 3.828 1.00 0.00 H new ATOM 0 HA LYS A 24 5.339 8.484 2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.093 6.844 5.155 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.780 6.729 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.920 8.241 6.434 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.787 9.338 5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.216 9.233 5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.628 8.527 7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.785 11.166 6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.313 11.063 7.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.226 11.480 8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.558 9.963 8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.984 10.063 7.863 1.00 0.00 H new ATOM 318 N LYS A 25 5.492 6.429 1.544 1.00 0.00 N ATOM 319 CA LYS A 25 5.544 5.293 0.632 1.00 0.00 C ATOM 320 C LYS A 25 5.304 3.985 1.379 1.00 0.00 C ATOM 321 O LYS A 25 4.447 3.188 0.996 1.00 0.00 O ATOM 322 CB LYS A 25 6.898 5.245 -0.080 1.00 0.00 C ATOM 323 CG LYS A 25 6.881 4.435 -1.365 1.00 0.00 C ATOM 324 CD LYS A 25 8.206 4.532 -2.102 1.00 0.00 C ATOM 325 CE LYS A 25 8.140 3.848 -3.459 1.00 0.00 C ATOM 326 NZ LYS A 25 9.496 3.606 -4.025 1.00 0.00 N ATOM 0 H LYS A 25 6.279 7.072 1.461 1.00 0.00 H new ATOM 0 HA LYS A 25 4.755 5.418 -0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.217 6.263 -0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.640 4.822 0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.667 3.391 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.078 4.791 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.474 5.580 -2.234 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.992 4.075 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.612 2.899 -3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.563 4.464 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.408 3.138 -4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.991 4.513 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.038 2.997 -3.379 1.00 0.00 H new ATOM 340 N SER A 26 6.065 3.770 2.448 1.00 0.00 N ATOM 341 CA SER A 26 5.936 2.557 3.247 1.00 0.00 C ATOM 342 C SER A 26 4.470 2.250 3.535 1.00 0.00 C ATOM 343 O SER A 26 3.990 1.151 3.260 1.00 0.00 O ATOM 344 CB SER A 26 6.706 2.703 4.561 1.00 0.00 C ATOM 345 OG SER A 26 8.087 2.913 4.322 1.00 0.00 O ATOM 0 H SER A 26 6.777 4.420 2.780 1.00 0.00 H new ATOM 0 HA SER A 26 6.357 1.729 2.677 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.301 3.538 5.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.571 1.807 5.167 1.00 0.00 H new ATOM 0 HG SER A 26 8.557 3.005 5.177 1.00 0.00 H new ATOM 351 N GLN A 27 3.765 3.230 4.091 1.00 0.00 N ATOM 352 CA GLN A 27 2.353 3.064 4.418 1.00 0.00 C ATOM 353 C GLN A 27 1.609 2.374 3.280 1.00 0.00 C ATOM 354 O GLN A 27 0.805 1.469 3.508 1.00 0.00 O ATOM 355 CB GLN A 27 1.713 4.422 4.712 1.00 0.00 C ATOM 356 CG GLN A 27 1.852 4.858 6.162 1.00 0.00 C ATOM 357 CD GLN A 27 0.969 4.058 7.099 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.967 2.827 7.069 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.213 4.755 7.939 1.00 0.00 N ATOM 0 H GLN A 27 4.148 4.146 4.324 1.00 0.00 H new ATOM 0 HA GLN A 27 2.283 2.437 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.168 5.176 4.069 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.655 4.379 4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.892 4.753 6.471 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.600 5.915 6.245 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.246 5.774 7.929 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.401 4.271 8.594 1.00 0.00 H new ATOM 368 N LEU A 28 1.881 2.806 2.053 1.00 0.00 N ATOM 369 CA LEU A 28 1.236 2.230 0.878 1.00 0.00 C ATOM 370 C LEU A 28 1.707 0.798 0.646 1.00 0.00 C ATOM 371 O LEU A 28 0.901 -0.132 0.598 1.00 0.00 O ATOM 372 CB LEU A 28 1.529 3.082 -0.358 1.00 0.00 C ATOM 373 CG LEU A 28 1.117 2.480 -1.701 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.397 2.358 -1.790 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.654 3.320 -2.850 1.00 0.00 C ATOM 0 H LEU A 28 2.544 3.553 1.846 1.00 0.00 H new ATOM 0 HA LEU A 28 0.161 2.215 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.023 4.041 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.599 3.287 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 28 1.547 1.481 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.671 1.927 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.758 1.714 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.848 3.346 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.351 2.876 -3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.255 4.332 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.742 3.355 -2.797 1.00 0.00 H new ATOM 387 N HIS A 29 3.018 0.627 0.505 1.00 0.00 N ATOM 388 CA HIS A 29 3.597 -0.693 0.281 1.00 0.00 C ATOM 389 C HIS A 29 2.923 -1.739 1.163 1.00 0.00 C ATOM 390 O HIS A 29 2.481 -2.782 0.681 1.00 0.00 O ATOM 391 CB HIS A 29 5.100 -0.667 0.558 1.00 0.00 C ATOM 392 CG HIS A 29 5.913 -0.163 -0.594 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.183 0.355 -0.450 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.631 -0.100 -1.916 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.647 0.715 -1.633 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.724 0.450 -2.540 1.00 0.00 N ATOM 0 H HIS A 29 3.699 1.386 0.542 1.00 0.00 H new ATOM 0 HA HIS A 29 3.432 -0.963 -0.762 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.290 -0.039 1.428 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.431 -1.674 0.813 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.717 -0.422 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.616 1.152 -1.826 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.809 0.625 -3.541 1.00 0.00 H new ATOM 404 N VAL A 30 2.848 -1.454 2.459 1.00 0.00 N ATOM 405 CA VAL A 30 2.227 -2.369 3.409 1.00 0.00 C ATOM 406 C VAL A 30 0.767 -2.625 3.052 1.00 0.00 C ATOM 407 O VAL A 30 0.258 -3.732 3.231 1.00 0.00 O ATOM 408 CB VAL A 30 2.304 -1.823 4.848 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.632 -2.781 5.819 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.751 -1.575 5.246 1.00 0.00 C ATOM 0 H VAL A 30 3.210 -0.596 2.875 1.00 0.00 H new ATOM 0 HA VAL A 30 2.781 -3.306 3.354 1.00 0.00 H new ATOM 0 HB VAL A 30 1.772 -0.872 4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.696 -2.379 6.830 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.585 -2.903 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.133 -3.748 5.781 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.787 -1.190 6.265 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.309 -2.510 5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.196 -0.847 4.567 1.00 0.00 H new ATOM 420 N HIS A 31 0.098 -1.595 2.546 1.00 0.00 N ATOM 421 CA HIS A 31 -1.305 -1.708 2.162 1.00 0.00 C ATOM 422 C HIS A 31 -1.454 -2.535 0.889 1.00 0.00 C ATOM 423 O HIS A 31 -2.067 -3.602 0.899 1.00 0.00 O ATOM 424 CB HIS A 31 -1.913 -0.320 1.958 1.00 0.00 C ATOM 425 CG HIS A 31 -3.163 -0.330 1.133 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.419 -0.511 1.671 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.345 -0.178 -0.200 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.320 -0.472 0.706 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.694 -0.270 -0.440 1.00 0.00 N ATOM 0 H HIS A 31 0.504 -0.672 2.392 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.838 -2.214 2.967 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.133 0.118 2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.176 0.324 1.478 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.621 -0.653 2.661 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.573 -0.015 -0.937 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.387 -0.586 0.832 1.00 0.00 H new ATOM 437 N GLN A 32 -0.891 -2.034 -0.206 1.00 0.00 N ATOM 438 CA GLN A 32 -0.963 -2.726 -1.487 1.00 0.00 C ATOM 439 C GLN A 32 -0.870 -4.236 -1.296 1.00 0.00 C ATOM 440 O GLN A 32 -1.403 -5.007 -2.095 1.00 0.00 O ATOM 441 CB GLN A 32 0.156 -2.247 -2.413 1.00 0.00 C ATOM 442 CG GLN A 32 0.004 -0.800 -2.854 1.00 0.00 C ATOM 443 CD GLN A 32 0.676 -0.521 -4.184 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.826 -0.905 -4.404 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.038 0.150 -5.080 1.00 0.00 N ATOM 0 H GLN A 32 -0.380 -1.152 -0.231 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.926 -2.495 -1.943 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.113 -2.364 -1.904 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.184 -2.886 -3.296 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.056 -0.556 -2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.428 -0.146 -2.093 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.987 0.449 -4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.363 0.367 -5.993 1.00 0.00 H new ATOM 454 N ARG A 33 -0.189 -4.652 -0.233 1.00 0.00 N ATOM 455 CA ARG A 33 -0.025 -6.071 0.062 1.00 0.00 C ATOM 456 C ARG A 33 -1.343 -6.819 -0.114 1.00 0.00 C ATOM 457 O ARG A 33 -1.387 -7.881 -0.735 1.00 0.00 O ATOM 458 CB ARG A 33 0.495 -6.260 1.488 1.00 0.00 C ATOM 459 CG ARG A 33 1.865 -5.644 1.723 1.00 0.00 C ATOM 460 CD ARG A 33 2.537 -6.236 2.952 1.00 0.00 C ATOM 461 NE ARG A 33 2.926 -7.628 2.746 1.00 0.00 N ATOM 462 CZ ARG A 33 3.704 -8.306 3.584 1.00 0.00 C ATOM 463 NH1 ARG A 33 4.173 -7.721 4.678 1.00 0.00 N ATOM 464 NH2 ARG A 33 4.014 -9.570 3.327 1.00 0.00 N ATOM 0 H ARG A 33 0.258 -4.027 0.438 1.00 0.00 H new ATOM 0 HA ARG A 33 0.701 -6.481 -0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.217 -5.820 2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.542 -7.326 1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.494 -5.808 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.764 -4.566 1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.419 -5.646 3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.859 -6.171 3.803 1.00 0.00 H new ATOM 0 HE ARG A 33 2.582 -8.107 1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.937 -6.749 4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.770 -8.243 5.320 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.655 -10.022 2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.611 -10.090 3.970 1.00 0.00 H new ATOM 478 N ILE A 34 -2.414 -6.257 0.437 1.00 0.00 N ATOM 479 CA ILE A 34 -3.733 -6.871 0.341 1.00 0.00 C ATOM 480 C ILE A 34 -4.148 -7.055 -1.115 1.00 0.00 C ATOM 481 O ILE A 34 -4.885 -7.983 -1.449 1.00 0.00 O ATOM 482 CB ILE A 34 -4.800 -6.029 1.065 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.892 -4.635 0.440 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.479 -5.929 2.549 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.279 -4.035 0.503 1.00 0.00 C ATOM 0 H ILE A 34 -2.394 -5.378 0.954 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.664 -7.846 0.823 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.766 -6.521 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.194 -3.971 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.576 -4.691 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.242 -5.331 3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.459 -6.928 2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.505 -5.457 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.269 -3.047 0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.978 -4.678 -0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.590 -3.946 1.544 1.00 0.00 H new ATOM 497 N HIS A 35 -3.669 -6.166 -1.978 1.00 0.00 N ATOM 498 CA HIS A 35 -3.988 -6.231 -3.400 1.00 0.00 C ATOM 499 C HIS A 35 -3.210 -7.353 -4.081 1.00 0.00 C ATOM 500 O HIS A 35 -3.793 -8.226 -4.725 1.00 0.00 O ATOM 501 CB HIS A 35 -3.677 -4.896 -4.077 1.00 0.00 C ATOM 502 CG HIS A 35 -4.583 -3.783 -3.649 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.944 -3.939 -3.490 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.316 -2.491 -3.345 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.475 -2.791 -3.109 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.508 -1.896 -3.013 1.00 0.00 N ATOM 0 H HIS A 35 -3.058 -5.392 -1.718 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.053 -6.440 -3.498 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.646 -4.619 -3.859 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.752 -5.020 -5.157 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.460 -4.805 -3.643 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.346 -2.017 -3.361 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.522 -2.614 -2.910 1.00 0.00 H new