USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 13 CYS SG : rot 162:sc= 0.359 USER MOD Set 1.2: A 16 CYS SG : rot -40:sc= 0.468 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.608 K(o=-1.5,f=-4.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.74 X(o=-1.5,f=-1.7) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -59:sc= 0.223 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -65:sc= 0.676 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.470 10.245 -5.816 1.00 0.00 N ATOM 105 CA PRO A 10 0.758 10.089 -7.244 1.00 0.00 C ATOM 106 C PRO A 10 0.538 8.660 -7.728 1.00 0.00 C ATOM 107 O PRO A 10 0.324 8.423 -8.917 1.00 0.00 O ATOM 108 CB PRO A 10 2.238 10.468 -7.351 1.00 0.00 C ATOM 109 CG PRO A 10 2.798 10.191 -5.998 1.00 0.00 C ATOM 110 CD PRO A 10 1.689 10.480 -5.024 1.00 0.00 C ATOM 0 HA PRO A 10 0.101 10.702 -7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.743 9.879 -8.117 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.360 11.516 -7.623 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.129 9.156 -5.917 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.666 10.819 -5.799 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.736 9.824 -4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.736 11.504 -4.653 1.00 0.00 H new ATOM 118 N TYR A 11 0.590 7.712 -6.799 1.00 0.00 N ATOM 119 CA TYR A 11 0.398 6.305 -7.132 1.00 0.00 C ATOM 120 C TYR A 11 -0.735 5.701 -6.308 1.00 0.00 C ATOM 121 O TYR A 11 -1.013 6.143 -5.194 1.00 0.00 O ATOM 122 CB TYR A 11 1.690 5.522 -6.894 1.00 0.00 C ATOM 123 CG TYR A 11 2.911 6.167 -7.510 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.175 6.044 -8.869 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.802 6.898 -6.734 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.290 6.630 -9.436 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.918 7.490 -7.293 1.00 0.00 C ATOM 128 CZ TYR A 11 5.158 7.353 -8.644 1.00 0.00 C ATOM 129 OH TYR A 11 6.269 7.939 -9.205 1.00 0.00 O ATOM 0 H TYR A 11 0.763 7.892 -5.810 1.00 0.00 H new ATOM 0 HA TYR A 11 0.131 6.240 -8.187 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.848 5.416 -5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.576 4.517 -7.301 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.497 5.481 -9.492 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.619 7.005 -5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.481 6.523 -10.494 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.599 8.057 -6.675 1.00 0.00 H new ATOM 0 HH TYR A 11 6.775 8.412 -8.511 1.00 0.00 H new ATOM 139 N GLY A 12 -1.387 4.685 -6.866 1.00 0.00 N ATOM 140 CA GLY A 12 -2.482 4.035 -6.171 1.00 0.00 C ATOM 141 C GLY A 12 -2.903 2.739 -6.836 1.00 0.00 C ATOM 142 O GLY A 12 -3.100 2.691 -8.050 1.00 0.00 O ATOM 0 H GLY A 12 -1.176 4.301 -7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.186 3.832 -5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.335 4.712 -6.129 1.00 0.00 H new ATOM 146 N CYS A 13 -3.041 1.685 -6.039 1.00 0.00 N ATOM 147 CA CYS A 13 -3.439 0.381 -6.557 1.00 0.00 C ATOM 148 C CYS A 13 -4.945 0.328 -6.797 1.00 0.00 C ATOM 149 O CYS A 13 -5.736 0.687 -5.925 1.00 0.00 O ATOM 150 CB CYS A 13 -3.028 -0.725 -5.583 1.00 0.00 C ATOM 151 SG CYS A 13 -3.669 -2.374 -6.017 1.00 0.00 S ATOM 0 H CYS A 13 -2.883 1.708 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.931 0.225 -7.509 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.940 -0.770 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.377 -0.463 -4.584 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.982 -3.285 -5.394 1.00 0.00 H new ATOM 156 N SER A 14 -5.333 -0.122 -7.986 1.00 0.00 N ATOM 157 CA SER A 14 -6.744 -0.219 -8.343 1.00 0.00 C ATOM 158 C SER A 14 -7.206 -1.673 -8.344 1.00 0.00 C ATOM 159 O SER A 14 -7.954 -2.096 -9.224 1.00 0.00 O ATOM 160 CB SER A 14 -6.988 0.407 -9.718 1.00 0.00 C ATOM 161 OG SER A 14 -8.372 0.597 -9.953 1.00 0.00 O ATOM 0 H SER A 14 -4.691 -0.425 -8.718 1.00 0.00 H new ATOM 0 HA SER A 14 -7.321 0.326 -7.596 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.470 1.364 -9.782 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.569 -0.235 -10.493 1.00 0.00 H new ATOM 0 HG SER A 14 -8.834 -0.266 -9.902 1.00 0.00 H new ATOM 167 N GLU A 15 -6.753 -2.431 -7.350 1.00 0.00 N ATOM 168 CA GLU A 15 -7.119 -3.838 -7.237 1.00 0.00 C ATOM 169 C GLU A 15 -7.593 -4.165 -5.824 1.00 0.00 C ATOM 170 O GLU A 15 -8.610 -4.834 -5.637 1.00 0.00 O ATOM 171 CB GLU A 15 -5.930 -4.728 -7.606 1.00 0.00 C ATOM 172 CG GLU A 15 -5.834 -5.030 -9.092 1.00 0.00 C ATOM 173 CD GLU A 15 -4.997 -6.260 -9.385 1.00 0.00 C ATOM 174 OE1 GLU A 15 -5.454 -7.379 -9.071 1.00 0.00 O ATOM 175 OE2 GLU A 15 -3.883 -6.103 -9.928 1.00 0.00 O ATOM 0 H GLU A 15 -6.133 -2.095 -6.613 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.938 -4.031 -7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.009 -4.243 -7.282 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.005 -5.667 -7.057 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.837 -5.173 -9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.403 -4.171 -9.606 1.00 0.00 H new ATOM 182 N CYS A 16 -6.849 -3.688 -4.831 1.00 0.00 N ATOM 183 CA CYS A 16 -7.191 -3.929 -3.435 1.00 0.00 C ATOM 184 C CYS A 16 -7.525 -2.621 -2.723 1.00 0.00 C ATOM 185 O CYS A 16 -8.543 -2.515 -2.041 1.00 0.00 O ATOM 186 CB CYS A 16 -6.036 -4.632 -2.719 1.00 0.00 C ATOM 187 SG CYS A 16 -4.453 -3.734 -2.802 1.00 0.00 S ATOM 0 H CYS A 16 -6.005 -3.132 -4.968 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.071 -4.572 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.305 -4.776 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.903 -5.623 -3.153 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.310 -3.215 -3.985 1.00 0.00 H new ATOM 192 N GLY A 17 -6.658 -1.626 -2.887 1.00 0.00 N ATOM 193 CA GLY A 17 -6.877 -0.339 -2.255 1.00 0.00 C ATOM 194 C GLY A 17 -5.706 0.092 -1.394 1.00 0.00 C ATOM 195 O GLY A 17 -5.804 0.121 -0.167 1.00 0.00 O ATOM 0 H GLY A 17 -5.808 -1.689 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.055 0.414 -3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.777 -0.388 -1.641 1.00 0.00 H new ATOM 199 N LYS A 18 -4.593 0.427 -2.038 1.00 0.00 N ATOM 200 CA LYS A 18 -3.397 0.859 -1.325 1.00 0.00 C ATOM 201 C LYS A 18 -2.630 1.904 -2.129 1.00 0.00 C ATOM 202 O LYS A 18 -2.910 2.121 -3.308 1.00 0.00 O ATOM 203 CB LYS A 18 -2.492 -0.340 -1.033 1.00 0.00 C ATOM 204 CG LYS A 18 -3.043 -1.274 0.030 1.00 0.00 C ATOM 205 CD LYS A 18 -1.931 -2.032 0.737 1.00 0.00 C ATOM 206 CE LYS A 18 -2.444 -3.321 1.360 1.00 0.00 C ATOM 207 NZ LYS A 18 -1.582 -3.775 2.486 1.00 0.00 N ATOM 0 H LYS A 18 -4.495 0.408 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.710 1.310 -0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.339 -0.902 -1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.514 0.022 -0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.614 -0.700 0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.733 -1.982 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.137 -2.261 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.494 -1.401 1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.462 -3.170 1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.487 -4.100 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.966 -4.656 2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.617 -3.944 2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.561 -3.043 3.224 1.00 0.00 H new ATOM 221 N ALA A 19 -1.662 2.547 -1.485 1.00 0.00 N ATOM 222 CA ALA A 19 -0.854 3.566 -2.142 1.00 0.00 C ATOM 223 C ALA A 19 0.629 3.365 -1.847 1.00 0.00 C ATOM 224 O ALA A 19 1.000 2.543 -1.009 1.00 0.00 O ATOM 225 CB ALA A 19 -1.297 4.954 -1.706 1.00 0.00 C ATOM 0 H ALA A 19 -1.418 2.380 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.000 3.472 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.684 5.705 -2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.343 5.103 -1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.181 5.050 -0.626 1.00 0.00 H new ATOM 231 N PHE A 20 1.473 4.121 -2.541 1.00 0.00 N ATOM 232 CA PHE A 20 2.916 4.025 -2.354 1.00 0.00 C ATOM 233 C PHE A 20 3.591 5.365 -2.630 1.00 0.00 C ATOM 234 O PHE A 20 3.356 5.989 -3.665 1.00 0.00 O ATOM 235 CB PHE A 20 3.500 2.949 -3.272 1.00 0.00 C ATOM 236 CG PHE A 20 2.669 1.700 -3.336 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.412 1.717 -3.919 1.00 0.00 C ATOM 238 CD2 PHE A 20 3.144 0.508 -2.812 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.644 0.569 -3.979 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.381 -0.643 -2.870 1.00 0.00 C ATOM 241 CZ PHE A 20 1.129 -0.612 -3.453 1.00 0.00 C ATOM 0 H PHE A 20 1.183 4.807 -3.238 1.00 0.00 H new ATOM 0 HA PHE A 20 3.105 3.750 -1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.605 3.358 -4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.501 2.692 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.028 2.638 -4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.121 0.478 -2.353 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.334 0.596 -4.437 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.763 -1.566 -2.460 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.531 -1.510 -3.497 1.00 0.00 H new ATOM 251 N ARG A 21 4.430 5.802 -1.696 1.00 0.00 N ATOM 252 CA ARG A 21 5.138 7.069 -1.837 1.00 0.00 C ATOM 253 C ARG A 21 6.088 7.031 -3.030 1.00 0.00 C ATOM 254 O ARG A 21 6.368 8.059 -3.647 1.00 0.00 O ATOM 255 CB ARG A 21 5.918 7.386 -0.560 1.00 0.00 C ATOM 256 CG ARG A 21 6.815 8.607 -0.682 1.00 0.00 C ATOM 257 CD ARG A 21 6.066 9.885 -0.339 1.00 0.00 C ATOM 258 NE ARG A 21 6.818 11.079 -0.716 1.00 0.00 N ATOM 259 CZ ARG A 21 6.407 12.316 -0.466 1.00 0.00 C ATOM 260 NH1 ARG A 21 5.256 12.522 0.159 1.00 0.00 N ATOM 261 NH2 ARG A 21 7.148 13.352 -0.841 1.00 0.00 N ATOM 0 H ARG A 21 4.636 5.297 -0.834 1.00 0.00 H new ATOM 0 HA ARG A 21 4.400 7.852 -2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.213 7.543 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.528 6.523 -0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.673 8.497 -0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.204 8.674 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.102 9.888 -0.848 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.861 9.909 0.731 1.00 0.00 H new ATOM 0 HE ARG A 21 7.708 10.955 -1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.684 11.729 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.943 13.474 0.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.034 13.198 -1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.831 14.302 -0.648 1.00 0.00 H new ATOM 275 N SER A 22 6.581 5.839 -3.350 1.00 0.00 N ATOM 276 CA SER A 22 7.504 5.668 -4.466 1.00 0.00 C ATOM 277 C SER A 22 6.851 4.872 -5.593 1.00 0.00 C ATOM 278 O SER A 22 5.734 4.373 -5.451 1.00 0.00 O ATOM 279 CB SER A 22 8.778 4.961 -3.999 1.00 0.00 C ATOM 280 OG SER A 22 9.670 5.874 -3.383 1.00 0.00 O ATOM 0 H SER A 22 6.357 4.977 -2.852 1.00 0.00 H new ATOM 0 HA SER A 22 7.764 6.656 -4.845 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.521 4.168 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.268 4.487 -4.850 1.00 0.00 H new ATOM 0 HG SER A 22 10.476 5.398 -3.092 1.00 0.00 H new ATOM 286 N LYS A 23 7.557 4.756 -6.713 1.00 0.00 N ATOM 287 CA LYS A 23 7.049 4.021 -7.865 1.00 0.00 C ATOM 288 C LYS A 23 7.367 2.534 -7.744 1.00 0.00 C ATOM 289 O LYS A 23 6.467 1.706 -7.606 1.00 0.00 O ATOM 290 CB LYS A 23 7.651 4.578 -9.157 1.00 0.00 C ATOM 291 CG LYS A 23 6.948 4.094 -10.413 1.00 0.00 C ATOM 292 CD LYS A 23 7.847 4.205 -11.633 1.00 0.00 C ATOM 293 CE LYS A 23 7.232 3.519 -12.843 1.00 0.00 C ATOM 294 NZ LYS A 23 6.079 4.288 -13.390 1.00 0.00 N ATOM 0 H LYS A 23 8.483 5.162 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 23 5.966 4.143 -7.894 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.613 5.667 -9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.703 4.297 -9.208 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.638 3.057 -10.281 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.042 4.679 -10.573 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.025 5.256 -11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.817 3.758 -11.414 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.990 3.401 -13.617 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.902 2.518 -12.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.687 3.788 -14.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.345 4.380 -12.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.399 5.234 -13.680 1.00 0.00 H new ATOM 308 N SER A 24 8.653 2.202 -7.795 1.00 0.00 N ATOM 309 CA SER A 24 9.090 0.814 -7.693 1.00 0.00 C ATOM 310 C SER A 24 8.288 0.069 -6.630 1.00 0.00 C ATOM 311 O SER A 24 7.894 -1.080 -6.826 1.00 0.00 O ATOM 312 CB SER A 24 10.582 0.749 -7.362 1.00 0.00 C ATOM 313 OG SER A 24 11.039 -0.591 -7.328 1.00 0.00 O ATOM 0 H SER A 24 9.411 2.875 -7.906 1.00 0.00 H new ATOM 0 HA SER A 24 8.918 0.333 -8.656 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.147 1.310 -8.106 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.765 1.223 -6.398 1.00 0.00 H new ATOM 0 HG SER A 24 11.996 -0.605 -7.116 1.00 0.00 H new ATOM 319 N TYR A 25 8.051 0.733 -5.504 1.00 0.00 N ATOM 320 CA TYR A 25 7.298 0.134 -4.408 1.00 0.00 C ATOM 321 C TYR A 25 5.975 -0.439 -4.905 1.00 0.00 C ATOM 322 O TYR A 25 5.683 -1.619 -4.711 1.00 0.00 O ATOM 323 CB TYR A 25 7.040 1.171 -3.313 1.00 0.00 C ATOM 324 CG TYR A 25 6.945 0.576 -1.926 1.00 0.00 C ATOM 325 CD1 TYR A 25 6.352 -0.663 -1.720 1.00 0.00 C ATOM 326 CD2 TYR A 25 7.449 1.254 -0.823 1.00 0.00 C ATOM 327 CE1 TYR A 25 6.263 -1.210 -0.454 1.00 0.00 C ATOM 328 CE2 TYR A 25 7.366 0.714 0.446 1.00 0.00 C ATOM 329 CZ TYR A 25 6.772 -0.518 0.625 1.00 0.00 C ATOM 330 OH TYR A 25 6.685 -1.059 1.888 1.00 0.00 O ATOM 0 H TYR A 25 8.369 1.686 -5.326 1.00 0.00 H new ATOM 0 HA TYR A 25 7.892 -0.681 -3.994 1.00 0.00 H new ATOM 0 HB2 TYR A 25 7.841 1.910 -3.328 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.114 1.700 -3.536 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.954 -1.208 -2.563 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.913 2.219 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.798 -2.174 -0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.764 1.253 1.293 1.00 0.00 H new ATOM 0 HH TYR A 25 7.092 -0.446 2.535 1.00 0.00 H new ATOM 340 N LEU A 26 5.176 0.406 -5.548 1.00 0.00 N ATOM 341 CA LEU A 26 3.882 -0.014 -6.074 1.00 0.00 C ATOM 342 C LEU A 26 4.003 -1.338 -6.821 1.00 0.00 C ATOM 343 O LEU A 26 3.315 -2.308 -6.500 1.00 0.00 O ATOM 344 CB LEU A 26 3.315 1.060 -7.005 1.00 0.00 C ATOM 345 CG LEU A 26 2.138 0.633 -7.883 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.914 0.340 -7.030 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.827 1.707 -8.915 1.00 0.00 C ATOM 0 H LEU A 26 5.402 1.386 -5.718 1.00 0.00 H new ATOM 0 HA LEU A 26 3.203 -0.153 -5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.001 1.909 -6.398 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.118 1.411 -7.653 1.00 0.00 H new ATOM 0 HG LEU A 26 2.414 -0.280 -8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.087 0.038 -7.672 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.142 -0.464 -6.330 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.634 1.236 -6.475 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.987 1.387 -9.531 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.571 2.637 -8.407 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.700 1.868 -9.547 1.00 0.00 H new ATOM 359 N ILE A 27 4.881 -1.372 -7.818 1.00 0.00 N ATOM 360 CA ILE A 27 5.094 -2.578 -8.607 1.00 0.00 C ATOM 361 C ILE A 27 5.278 -3.798 -7.710 1.00 0.00 C ATOM 362 O ILE A 27 4.516 -4.761 -7.792 1.00 0.00 O ATOM 363 CB ILE A 27 6.322 -2.440 -9.526 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.135 -1.270 -10.493 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.559 -3.734 -10.291 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.414 -0.836 -11.173 1.00 0.00 C ATOM 0 H ILE A 27 5.456 -0.578 -8.098 1.00 0.00 H new ATOM 0 HA ILE A 27 4.204 -2.714 -9.221 1.00 0.00 H new ATOM 0 HB ILE A 27 7.198 -2.239 -8.909 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.406 -1.551 -11.253 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.717 -0.423 -9.949 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.430 -3.621 -10.936 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.733 -4.547 -9.586 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.684 -3.962 -10.900 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.205 -0.003 -11.844 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.138 -0.523 -10.421 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.822 -1.669 -11.746 1.00 0.00 H new ATOM 378 N ILE A 28 6.293 -3.747 -6.854 1.00 0.00 N ATOM 379 CA ILE A 28 6.575 -4.846 -5.939 1.00 0.00 C ATOM 380 C ILE A 28 5.288 -5.433 -5.371 1.00 0.00 C ATOM 381 O ILE A 28 5.160 -6.648 -5.220 1.00 0.00 O ATOM 382 CB ILE A 28 7.477 -4.393 -4.776 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.810 -3.865 -5.311 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.707 -5.542 -3.806 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.603 -3.081 -4.290 1.00 0.00 C ATOM 0 H ILE A 28 6.933 -2.957 -6.775 1.00 0.00 H new ATOM 0 HA ILE A 28 7.096 -5.610 -6.515 1.00 0.00 H new ATOM 0 HB ILE A 28 6.977 -3.586 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.411 -4.705 -5.659 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.619 -3.230 -6.176 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.346 -5.206 -2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.750 -5.876 -3.404 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.189 -6.368 -4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.535 -2.738 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.021 -2.221 -3.960 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.825 -3.719 -3.434 1.00 0.00 H new ATOM 397 N HIS A 29 4.334 -4.561 -5.058 1.00 0.00 N ATOM 398 CA HIS A 29 3.054 -4.993 -4.509 1.00 0.00 C ATOM 399 C HIS A 29 2.193 -5.646 -5.585 1.00 0.00 C ATOM 400 O HIS A 29 1.687 -6.753 -5.402 1.00 0.00 O ATOM 401 CB HIS A 29 2.311 -3.805 -3.896 1.00 0.00 C ATOM 402 CG HIS A 29 0.828 -3.996 -3.829 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.212 -4.781 -2.877 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.165 -3.497 -4.602 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.095 -4.759 -3.069 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.350 -3.986 -4.109 1.00 0.00 N ATOM 0 H HIS A 29 4.424 -3.552 -5.175 1.00 0.00 H new ATOM 0 HA HIS A 29 3.251 -5.730 -3.730 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.692 -3.629 -2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.528 -2.911 -4.480 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.691 -5.298 -2.140 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.047 -2.837 -5.449 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.830 -5.284 -2.476 1.00 0.00 H new ATOM 414 N MET A 30 2.031 -4.953 -6.707 1.00 0.00 N ATOM 415 CA MET A 30 1.231 -5.467 -7.813 1.00 0.00 C ATOM 416 C MET A 30 1.544 -6.937 -8.074 1.00 0.00 C ATOM 417 O MET A 30 0.660 -7.715 -8.433 1.00 0.00 O ATOM 418 CB MET A 30 1.486 -4.647 -9.079 1.00 0.00 C ATOM 419 CG MET A 30 1.071 -3.190 -8.954 1.00 0.00 C ATOM 420 SD MET A 30 -0.637 -2.998 -8.409 1.00 0.00 S ATOM 421 CE MET A 30 -1.511 -3.198 -9.960 1.00 0.00 C ATOM 0 H MET A 30 2.443 -4.035 -6.875 1.00 0.00 H new ATOM 0 HA MET A 30 0.180 -5.381 -7.538 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.547 -4.694 -9.325 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.946 -5.100 -9.910 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.732 -2.687 -8.248 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.199 -2.696 -9.917 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.583 -3.105 -9.788 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.188 -2.429 -10.661 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.294 -4.182 -10.376 1.00 0.00 H new ATOM 431 N ARG A 31 2.806 -7.310 -7.891 1.00 0.00 N ATOM 432 CA ARG A 31 3.235 -8.686 -8.108 1.00 0.00 C ATOM 433 C ARG A 31 2.145 -9.668 -7.690 1.00 0.00 C ATOM 434 O ARG A 31 1.640 -10.438 -8.507 1.00 0.00 O ATOM 435 CB ARG A 31 4.520 -8.971 -7.328 1.00 0.00 C ATOM 436 CG ARG A 31 5.682 -8.074 -7.721 1.00 0.00 C ATOM 437 CD ARG A 31 6.983 -8.537 -7.083 1.00 0.00 C ATOM 438 NE ARG A 31 7.616 -9.609 -7.848 1.00 0.00 N ATOM 439 CZ ARG A 31 8.730 -10.224 -7.468 1.00 0.00 C ATOM 440 NH1 ARG A 31 9.331 -9.875 -6.339 1.00 0.00 N ATOM 441 NH2 ARG A 31 9.245 -11.190 -8.217 1.00 0.00 N ATOM 0 H ARG A 31 3.549 -6.678 -7.593 1.00 0.00 H new ATOM 0 HA ARG A 31 3.428 -8.816 -9.173 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.323 -8.850 -6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.806 -10.011 -7.483 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.789 -8.069 -8.806 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.471 -7.049 -7.417 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.669 -7.693 -7.005 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.786 -8.883 -6.068 1.00 0.00 H new ATOM 0 HE ARG A 31 7.178 -9.901 -8.722 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.938 -9.133 -5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.187 -10.349 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.785 -11.461 -9.086 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.101 -11.661 -7.924 1.00 0.00 H new ATOM 455 N THR A 32 1.786 -9.635 -6.410 1.00 0.00 N ATOM 456 CA THR A 32 0.757 -10.523 -5.882 1.00 0.00 C ATOM 457 C THR A 32 -0.404 -10.661 -6.859 1.00 0.00 C ATOM 458 O THR A 32 -0.742 -11.766 -7.285 1.00 0.00 O ATOM 459 CB THR A 32 0.218 -10.016 -4.530 1.00 0.00 C ATOM 460 OG1 THR A 32 -0.292 -8.686 -4.674 1.00 0.00 O ATOM 461 CG2 THR A 32 1.310 -10.035 -3.471 1.00 0.00 C ATOM 0 H THR A 32 2.193 -9.003 -5.720 1.00 0.00 H new ATOM 0 HA THR A 32 1.224 -11.497 -5.737 1.00 0.00 H new ATOM 0 HB THR A 32 -0.586 -10.680 -4.212 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.441 -8.078 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.906 -9.673 -2.525 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.675 -11.054 -3.343 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.132 -9.392 -3.784 1.00 0.00 H new ATOM 469 N HIS A 33 -1.013 -9.533 -7.212 1.00 0.00 N ATOM 470 CA HIS A 33 -2.137 -9.529 -8.142 1.00 0.00 C ATOM 471 C HIS A 33 -1.769 -10.239 -9.441 1.00 0.00 C ATOM 472 O HIS A 33 -2.413 -11.214 -9.833 1.00 0.00 O ATOM 473 CB HIS A 33 -2.576 -8.095 -8.438 1.00 0.00 C ATOM 474 CG HIS A 33 -3.113 -7.374 -7.240 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.078 -7.906 -6.411 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.814 -6.155 -6.732 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.350 -7.046 -5.446 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.596 -5.975 -5.618 1.00 0.00 N ATOM 0 H HIS A 33 -0.747 -8.610 -6.868 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.964 -10.065 -7.677 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.727 -7.539 -8.836 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.340 -8.111 -9.215 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.514 -8.821 -6.525 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.094 -5.455 -7.129 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.067 -7.193 -4.652 1.00 0.00 H new