USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 174 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 94:sc= 0.721 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.179 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.197 K(o=-1.9,f=-3.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.21 K(o=-1.9,f=-3.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -178:sc= -0.103 (180deg=-0.113) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.0423 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.592 -2.987 2.263 1.00 0.00 N ATOM 135 CA TYR A 13 -5.441 -2.273 1.723 1.00 0.00 C ATOM 136 C TYR A 13 -5.878 -1.232 0.696 1.00 0.00 C ATOM 137 O TYR A 13 -6.746 -1.491 -0.136 1.00 0.00 O ATOM 138 CB TYR A 13 -4.459 -3.256 1.082 1.00 0.00 C ATOM 139 CG TYR A 13 -4.286 -4.536 1.867 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.533 -4.563 3.034 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.877 -5.720 1.442 1.00 0.00 C ATOM 142 CE1 TYR A 13 -3.371 -5.730 3.754 1.00 0.00 C ATOM 143 CE2 TYR A 13 -4.722 -6.892 2.157 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.967 -6.893 3.311 1.00 0.00 C ATOM 145 OH TYR A 13 -3.810 -8.058 4.027 1.00 0.00 O ATOM 0 HA TYR A 13 -4.946 -1.759 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.805 -3.499 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.489 -2.771 0.976 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.066 -3.655 3.385 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.467 -5.724 0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.781 -5.733 4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.190 -7.803 1.814 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.294 -8.784 3.581 1.00 0.00 H new ATOM 155 N GLY A 14 -5.268 -0.052 0.763 1.00 0.00 N ATOM 156 CA GLY A 14 -5.606 1.011 -0.165 1.00 0.00 C ATOM 157 C GLY A 14 -4.938 2.324 0.190 1.00 0.00 C ATOM 158 O GLY A 14 -5.353 3.008 1.126 1.00 0.00 O ATOM 0 H GLY A 14 -4.546 0.186 1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.311 0.717 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.687 1.149 -0.177 1.00 0.00 H new ATOM 162 N CYS A 15 -3.898 2.678 -0.559 1.00 0.00 N ATOM 163 CA CYS A 15 -3.169 3.917 -0.318 1.00 0.00 C ATOM 164 C CYS A 15 -4.130 5.089 -0.143 1.00 0.00 C ATOM 165 O CYS A 15 -4.996 5.326 -0.985 1.00 0.00 O ATOM 166 CB CYS A 15 -2.207 4.200 -1.474 1.00 0.00 C ATOM 167 SG CYS A 15 -1.413 5.838 -1.396 1.00 0.00 S ATOM 0 H CYS A 15 -3.542 2.124 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.597 3.799 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.433 3.433 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.751 4.116 -2.415 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.264 5.735 -0.796 1.00 0.00 H new ATOM 172 N SER A 16 -3.971 5.819 0.956 1.00 0.00 N ATOM 173 CA SER A 16 -4.826 6.965 1.244 1.00 0.00 C ATOM 174 C SER A 16 -4.153 8.266 0.819 1.00 0.00 C ATOM 175 O SER A 16 -4.822 9.235 0.463 1.00 0.00 O ATOM 176 CB SER A 16 -5.162 7.015 2.736 1.00 0.00 C ATOM 177 OG SER A 16 -5.938 5.894 3.122 1.00 0.00 O ATOM 0 H SER A 16 -3.258 5.637 1.662 1.00 0.00 H new ATOM 0 HA SER A 16 -5.748 6.851 0.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.241 7.042 3.319 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.707 7.932 2.959 1.00 0.00 H new ATOM 0 HG SER A 16 -6.138 5.949 4.080 1.00 0.00 H new ATOM 183 N GLU A 17 -2.824 8.278 0.858 1.00 0.00 N ATOM 184 CA GLU A 17 -2.060 9.460 0.477 1.00 0.00 C ATOM 185 C GLU A 17 -2.569 10.035 -0.841 1.00 0.00 C ATOM 186 O GLU A 17 -2.733 11.248 -0.981 1.00 0.00 O ATOM 187 CB GLU A 17 -0.574 9.117 0.357 1.00 0.00 C ATOM 188 CG GLU A 17 0.196 9.282 1.657 1.00 0.00 C ATOM 189 CD GLU A 17 1.587 8.682 1.591 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.748 7.624 0.948 1.00 0.00 O ATOM 191 OE2 GLU A 17 2.515 9.271 2.183 1.00 0.00 O ATOM 0 H GLU A 17 -2.255 7.483 1.149 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.190 10.212 1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.474 8.087 0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.124 9.752 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.273 10.342 1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.361 8.811 2.467 1.00 0.00 H new ATOM 198 N CYS A 18 -2.816 9.157 -1.807 1.00 0.00 N ATOM 199 CA CYS A 18 -3.305 9.575 -3.116 1.00 0.00 C ATOM 200 C CYS A 18 -4.620 8.879 -3.453 1.00 0.00 C ATOM 201 O CYS A 18 -5.507 9.469 -4.067 1.00 0.00 O ATOM 202 CB CYS A 18 -2.263 9.270 -4.194 1.00 0.00 C ATOM 203 SG CYS A 18 -2.129 7.505 -4.621 1.00 0.00 S ATOM 0 H CYS A 18 -2.685 8.150 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.481 10.650 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.512 9.833 -5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.290 9.625 -3.855 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.874 6.817 -3.548 1.00 0.00 H new ATOM 208 N GLY A 19 -4.738 7.618 -3.045 1.00 0.00 N ATOM 209 CA GLY A 19 -5.947 6.862 -3.313 1.00 0.00 C ATOM 210 C GLY A 19 -5.724 5.747 -4.315 1.00 0.00 C ATOM 211 O GLY A 19 -6.515 5.566 -5.241 1.00 0.00 O ATOM 0 H GLY A 19 -4.018 7.108 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.321 6.439 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.717 7.536 -3.689 1.00 0.00 H new ATOM 215 N LYS A 20 -4.642 4.997 -4.132 1.00 0.00 N ATOM 216 CA LYS A 20 -4.315 3.893 -5.027 1.00 0.00 C ATOM 217 C LYS A 20 -4.465 2.553 -4.315 1.00 0.00 C ATOM 218 O LYS A 20 -3.736 2.258 -3.368 1.00 0.00 O ATOM 219 CB LYS A 20 -2.888 4.045 -5.557 1.00 0.00 C ATOM 220 CG LYS A 20 -2.591 3.173 -6.765 1.00 0.00 C ATOM 221 CD LYS A 20 -2.925 3.888 -8.064 1.00 0.00 C ATOM 222 CE LYS A 20 -2.502 3.070 -9.274 1.00 0.00 C ATOM 223 NZ LYS A 20 -1.056 3.246 -9.585 1.00 0.00 N ATOM 0 H LYS A 20 -3.976 5.134 -3.371 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.011 3.919 -5.865 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.717 5.088 -5.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.186 3.799 -4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.537 2.893 -6.763 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.166 2.249 -6.699 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.997 4.080 -8.110 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.426 4.857 -8.086 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.708 2.016 -9.090 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.098 3.365 -10.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.807 2.672 -10.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.864 4.248 -9.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.486 2.941 -8.770 1.00 0.00 H new ATOM 237 N ALA A 21 -5.413 1.745 -4.778 1.00 0.00 N ATOM 238 CA ALA A 21 -5.655 0.434 -4.187 1.00 0.00 C ATOM 239 C ALA A 21 -4.915 -0.658 -4.952 1.00 0.00 C ATOM 240 O ALA A 21 -4.412 -0.428 -6.052 1.00 0.00 O ATOM 241 CB ALA A 21 -7.147 0.138 -4.153 1.00 0.00 C ATOM 0 H ALA A 21 -6.026 1.975 -5.560 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.275 0.447 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.313 -0.844 -3.709 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.655 0.896 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.543 0.149 -5.168 1.00 0.00 H new ATOM 247 N PHE A 22 -4.850 -1.847 -4.362 1.00 0.00 N ATOM 248 CA PHE A 22 -4.169 -2.975 -4.987 1.00 0.00 C ATOM 249 C PHE A 22 -4.779 -4.298 -4.534 1.00 0.00 C ATOM 250 O PHE A 22 -5.718 -4.320 -3.738 1.00 0.00 O ATOM 251 CB PHE A 22 -2.677 -2.947 -4.651 1.00 0.00 C ATOM 252 CG PHE A 22 -1.981 -1.699 -5.116 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.026 -0.541 -4.357 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.283 -1.685 -6.313 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.386 0.608 -4.781 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.641 -0.538 -6.742 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.694 0.610 -5.976 1.00 0.00 C ATOM 0 H PHE A 22 -5.261 -2.054 -3.452 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.293 -2.889 -6.066 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.554 -3.042 -3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.194 -3.813 -5.104 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.568 -0.536 -3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.240 -2.579 -6.917 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.427 1.503 -4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.098 -0.540 -7.676 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.195 1.507 -6.311 1.00 0.00 H new ATOM 267 N SER A 23 -4.239 -5.398 -5.047 1.00 0.00 N ATOM 268 CA SER A 23 -4.733 -6.726 -4.700 1.00 0.00 C ATOM 269 C SER A 23 -4.239 -7.144 -3.318 1.00 0.00 C ATOM 270 O SER A 23 -5.029 -7.523 -2.453 1.00 0.00 O ATOM 271 CB SER A 23 -4.285 -7.749 -5.745 1.00 0.00 C ATOM 272 OG SER A 23 -5.033 -8.948 -5.638 1.00 0.00 O ATOM 0 H SER A 23 -3.459 -5.397 -5.705 1.00 0.00 H new ATOM 0 HA SER A 23 -5.822 -6.689 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.405 -7.330 -6.744 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.225 -7.965 -5.615 1.00 0.00 H new ATOM 0 HG SER A 23 -4.729 -9.585 -6.318 1.00 0.00 H new ATOM 278 N SER A 24 -2.927 -7.071 -3.118 1.00 0.00 N ATOM 279 CA SER A 24 -2.326 -7.446 -1.843 1.00 0.00 C ATOM 280 C SER A 24 -1.608 -6.257 -1.211 1.00 0.00 C ATOM 281 O SER A 24 -1.481 -5.196 -1.823 1.00 0.00 O ATOM 282 CB SER A 24 -1.345 -8.603 -2.038 1.00 0.00 C ATOM 283 OG SER A 24 -0.202 -8.187 -2.764 1.00 0.00 O ATOM 0 H SER A 24 -2.260 -6.756 -3.822 1.00 0.00 H new ATOM 0 HA SER A 24 -3.124 -7.765 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.040 -8.993 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.839 -9.417 -2.568 1.00 0.00 H new ATOM 0 HG SER A 24 0.410 -8.945 -2.873 1.00 0.00 H new ATOM 289 N LYS A 25 -1.141 -6.442 0.019 1.00 0.00 N ATOM 290 CA LYS A 25 -0.434 -5.387 0.736 1.00 0.00 C ATOM 291 C LYS A 25 0.884 -5.050 0.047 1.00 0.00 C ATOM 292 O LYS A 25 1.311 -3.895 0.034 1.00 0.00 O ATOM 293 CB LYS A 25 -0.171 -5.813 2.182 1.00 0.00 C ATOM 294 CG LYS A 25 0.679 -7.066 2.302 1.00 0.00 C ATOM 295 CD LYS A 25 1.410 -7.118 3.633 1.00 0.00 C ATOM 296 CE LYS A 25 0.465 -7.455 4.776 1.00 0.00 C ATOM 297 NZ LYS A 25 1.165 -7.464 6.090 1.00 0.00 N ATOM 0 H LYS A 25 -1.239 -7.313 0.540 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.063 -4.497 0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.324 -4.997 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.125 -5.982 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.046 -7.947 2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.402 -7.096 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.204 -7.863 3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.887 -6.157 3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.347 -6.728 4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.014 -8.431 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.487 -7.698 6.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.924 -8.175 6.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.574 -6.525 6.272 1.00 0.00 H new ATOM 311 N SER A 26 1.524 -6.064 -0.526 1.00 0.00 N ATOM 312 CA SER A 26 2.795 -5.875 -1.215 1.00 0.00 C ATOM 313 C SER A 26 2.658 -4.849 -2.336 1.00 0.00 C ATOM 314 O SER A 26 3.400 -3.868 -2.389 1.00 0.00 O ATOM 315 CB SER A 26 3.294 -7.205 -1.784 1.00 0.00 C ATOM 316 OG SER A 26 3.684 -8.088 -0.746 1.00 0.00 O ATOM 0 H SER A 26 1.183 -7.025 -0.527 1.00 0.00 H new ATOM 0 HA SER A 26 3.520 -5.503 -0.491 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.508 -7.666 -2.382 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.138 -7.026 -2.450 1.00 0.00 H new ATOM 0 HG SER A 26 3.997 -8.931 -1.134 1.00 0.00 H new ATOM 322 N TYR A 27 1.704 -5.084 -3.230 1.00 0.00 N ATOM 323 CA TYR A 27 1.469 -4.182 -4.352 1.00 0.00 C ATOM 324 C TYR A 27 1.304 -2.744 -3.870 1.00 0.00 C ATOM 325 O TYR A 27 1.747 -1.802 -4.528 1.00 0.00 O ATOM 326 CB TYR A 27 0.227 -4.617 -5.131 1.00 0.00 C ATOM 327 CG TYR A 27 0.519 -5.615 -6.229 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.397 -5.307 -7.260 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.082 -6.868 -6.234 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.666 -6.215 -8.265 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.182 -7.783 -7.234 1.00 0.00 C ATOM 332 CZ TYR A 27 1.057 -7.452 -8.247 1.00 0.00 C ATOM 333 OH TYR A 27 1.323 -8.361 -9.246 1.00 0.00 O ATOM 0 H TYR A 27 1.081 -5.891 -3.200 1.00 0.00 H new ATOM 0 HA TYR A 27 2.337 -4.227 -5.010 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.492 -5.053 -4.438 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.244 -3.737 -5.568 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.878 -4.340 -7.276 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.768 -7.131 -5.442 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.350 -5.958 -9.061 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.294 -8.752 -7.223 1.00 0.00 H new ATOM 0 HH TYR A 27 0.814 -9.183 -9.084 1.00 0.00 H new ATOM 343 N LEU A 28 0.664 -2.584 -2.718 1.00 0.00 N ATOM 344 CA LEU A 28 0.439 -1.261 -2.145 1.00 0.00 C ATOM 345 C LEU A 28 1.730 -0.693 -1.564 1.00 0.00 C ATOM 346 O LEU A 28 2.040 0.485 -1.747 1.00 0.00 O ATOM 347 CB LEU A 28 -0.636 -1.329 -1.059 1.00 0.00 C ATOM 348 CG LEU A 28 -0.720 -0.124 -0.121 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.156 1.117 -0.884 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.675 -0.409 1.029 1.00 0.00 C ATOM 0 H LEU A 28 0.291 -3.353 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 28 0.099 -0.600 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.605 -1.456 -1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.460 -2.221 -0.457 1.00 0.00 H new ATOM 0 HG LEU A 28 0.271 0.060 0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.210 1.964 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.434 1.332 -1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.137 0.946 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.722 0.459 1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.669 -0.619 0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.319 -1.272 1.592 1.00 0.00 H new ATOM 362 N ILE A 29 2.480 -1.538 -0.864 1.00 0.00 N ATOM 363 CA ILE A 29 3.739 -1.121 -0.259 1.00 0.00 C ATOM 364 C ILE A 29 4.701 -0.579 -1.311 1.00 0.00 C ATOM 365 O ILE A 29 5.275 0.498 -1.145 1.00 0.00 O ATOM 366 CB ILE A 29 4.416 -2.284 0.490 1.00 0.00 C ATOM 367 CG1 ILE A 29 3.540 -2.747 1.655 1.00 0.00 C ATOM 368 CG2 ILE A 29 5.791 -1.863 0.988 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.739 -4.202 2.019 1.00 0.00 C ATOM 0 H ILE A 29 2.237 -2.515 -0.702 1.00 0.00 H new ATOM 0 HA ILE A 29 3.501 -0.331 0.453 1.00 0.00 H new ATOM 0 HB ILE A 29 4.541 -3.119 -0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.754 -2.130 2.528 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.493 -2.585 1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.257 -2.695 1.515 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.413 -1.576 0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.689 -1.015 1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.086 -4.461 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.497 -4.828 1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.777 -4.366 2.307 1.00 0.00 H new ATOM 381 N ILE A 30 4.871 -1.331 -2.393 1.00 0.00 N ATOM 382 CA ILE A 30 5.761 -0.924 -3.473 1.00 0.00 C ATOM 383 C ILE A 30 5.376 0.448 -4.016 1.00 0.00 C ATOM 384 O ILE A 30 6.237 1.236 -4.409 1.00 0.00 O ATOM 385 CB ILE A 30 5.747 -1.943 -4.628 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.089 -3.341 -4.108 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.723 -1.524 -5.717 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.759 -4.447 -5.087 1.00 0.00 C ATOM 0 H ILE A 30 4.404 -2.225 -2.545 1.00 0.00 H new ATOM 0 HA ILE A 30 6.766 -0.877 -3.053 1.00 0.00 H new ATOM 0 HB ILE A 30 4.745 -1.970 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.152 -3.382 -3.871 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.548 -3.516 -3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.701 -2.254 -6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.438 -0.546 -6.104 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.730 -1.471 -5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.028 -5.410 -4.652 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.691 -4.433 -5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.320 -4.296 -6.009 1.00 0.00 H new ATOM 400 N HIS A 31 4.077 0.728 -4.033 1.00 0.00 N ATOM 401 CA HIS A 31 3.578 2.007 -4.525 1.00 0.00 C ATOM 402 C HIS A 31 3.926 3.135 -3.558 1.00 0.00 C ATOM 403 O HIS A 31 4.310 4.227 -3.976 1.00 0.00 O ATOM 404 CB HIS A 31 2.064 1.943 -4.729 1.00 0.00 C ATOM 405 CG HIS A 31 1.417 3.290 -4.836 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.233 3.943 -6.037 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.907 4.106 -3.884 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.640 5.103 -5.818 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.431 5.226 -4.520 1.00 0.00 N ATOM 0 H HIS A 31 3.351 0.087 -3.712 1.00 0.00 H new ATOM 0 HA HIS A 31 4.058 2.212 -5.482 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.851 1.374 -5.634 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.616 1.399 -3.897 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.511 3.586 -6.951 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.880 3.912 -2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.372 5.828 -6.572 1.00 0.00 H new ATOM 417 N MET A 32 3.788 2.862 -2.265 1.00 0.00 N ATOM 418 CA MET A 32 4.088 3.854 -1.239 1.00 0.00 C ATOM 419 C MET A 32 5.498 4.409 -1.416 1.00 0.00 C ATOM 420 O MET A 32 5.838 5.455 -0.862 1.00 0.00 O ATOM 421 CB MET A 32 3.941 3.240 0.154 1.00 0.00 C ATOM 422 CG MET A 32 2.515 2.834 0.491 1.00 0.00 C ATOM 423 SD MET A 32 1.324 4.149 0.171 1.00 0.00 S ATOM 424 CE MET A 32 1.110 4.820 1.818 1.00 0.00 C ATOM 0 H MET A 32 3.471 1.963 -1.903 1.00 0.00 H new ATOM 0 HA MET A 32 3.377 4.674 -1.343 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.586 2.364 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.291 3.956 0.897 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.244 1.954 -0.093 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.461 2.548 1.542 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.372 5.622 1.791 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.766 4.033 2.490 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.061 5.214 2.177 1.00 0.00 H new ATOM 434 N ARG A 33 6.315 3.703 -2.190 1.00 0.00 N ATOM 435 CA ARG A 33 7.688 4.124 -2.438 1.00 0.00 C ATOM 436 C ARG A 33 7.728 5.539 -3.008 1.00 0.00 C ATOM 437 O ARG A 33 8.671 6.293 -2.763 1.00 0.00 O ATOM 438 CB ARG A 33 8.376 3.155 -3.401 1.00 0.00 C ATOM 439 CG ARG A 33 8.519 1.746 -2.849 1.00 0.00 C ATOM 440 CD ARG A 33 9.657 1.655 -1.845 1.00 0.00 C ATOM 441 NE ARG A 33 10.956 1.523 -2.499 1.00 0.00 N ATOM 442 CZ ARG A 33 11.358 0.419 -3.119 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.566 -0.643 -3.169 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.554 0.376 -3.691 1.00 0.00 N ATOM 0 H ARG A 33 6.049 2.836 -2.657 1.00 0.00 H new ATOM 0 HA ARG A 33 8.220 4.118 -1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.808 3.116 -4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.365 3.542 -3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.586 1.444 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.698 1.049 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.657 2.545 -1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.493 0.800 -1.188 1.00 0.00 H new ATOM 0 HE ARG A 33 11.589 2.322 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.645 -0.614 -2.731 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.877 -1.489 -3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.166 1.191 -3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.862 -0.472 -4.167 1.00 0.00 H new ATOM 458 N THR A 34 6.698 5.894 -3.770 1.00 0.00 N ATOM 459 CA THR A 34 6.616 7.217 -4.376 1.00 0.00 C ATOM 460 C THR A 34 6.165 8.260 -3.360 1.00 0.00 C ATOM 461 O THR A 34 6.360 9.460 -3.559 1.00 0.00 O ATOM 462 CB THR A 34 5.644 7.227 -5.571 1.00 0.00 C ATOM 463 OG1 THR A 34 5.743 8.472 -6.272 1.00 0.00 O ATOM 464 CG2 THR A 34 4.211 7.014 -5.106 1.00 0.00 C ATOM 0 H THR A 34 5.909 5.283 -3.982 1.00 0.00 H new ATOM 0 HA THR A 34 7.617 7.466 -4.728 1.00 0.00 H new ATOM 0 HB THR A 34 5.917 6.411 -6.240 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.921 9.194 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.543 7.025 -5.968 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.132 6.053 -4.598 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.929 7.812 -4.418 1.00 0.00 H new ATOM 472 N HIS A 35 5.561 7.796 -2.270 1.00 0.00 N ATOM 473 CA HIS A 35 5.083 8.690 -1.222 1.00 0.00 C ATOM 474 C HIS A 35 6.138 8.863 -0.133 1.00 0.00 C ATOM 475 O HIS A 35 6.669 9.957 0.063 1.00 0.00 O ATOM 476 CB HIS A 35 3.789 8.151 -0.613 1.00 0.00 C ATOM 477 CG HIS A 35 2.609 8.247 -1.531 1.00 0.00 C ATOM 478 ND1 HIS A 35 2.334 9.367 -2.287 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.633 7.354 -1.813 1.00 0.00 C ATOM 480 CE1 HIS A 35 1.237 9.159 -2.993 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.792 7.945 -2.725 1.00 0.00 N ATOM 0 H HIS A 35 5.391 6.806 -2.090 1.00 0.00 H new ATOM 0 HA HIS A 35 4.886 9.663 -1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.936 7.108 -0.332 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.572 8.700 0.303 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.533 6.362 -1.399 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.781 9.863 -3.674 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.040 7.516 -3.129 1.00 0.00 H new