USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 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 70:sc= -0.659 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.258! USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.103 K(o=-1.5,f=-3.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.692 K(o=-1.5,f=-2.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -57:sc= 0.405 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 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.579 -3.000 2.624 1.00 0.00 N ATOM 135 CA TYR A 13 -5.473 -2.089 2.357 1.00 0.00 C ATOM 136 C TYR A 13 -5.880 -1.020 1.347 1.00 0.00 C ATOM 137 O TYR A 13 -6.941 -1.105 0.729 1.00 0.00 O ATOM 138 CB TYR A 13 -4.261 -2.863 1.836 1.00 0.00 C ATOM 139 CG TYR A 13 -4.001 -4.153 2.581 1.00 0.00 C ATOM 140 CD1 TYR A 13 -4.595 -5.342 2.179 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.162 -4.182 3.689 1.00 0.00 C ATOM 142 CE1 TYR A 13 -4.361 -6.523 2.857 1.00 0.00 C ATOM 143 CE2 TYR A 13 -2.921 -5.358 4.372 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.523 -6.526 3.952 1.00 0.00 C ATOM 145 OH TYR A 13 -3.287 -7.699 4.631 1.00 0.00 O ATOM 0 HA TYR A 13 -5.207 -1.597 3.293 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.410 -3.087 0.780 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.378 -2.228 1.906 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.251 -5.344 1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.690 -3.269 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.832 -7.439 2.531 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.265 -5.363 5.230 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.674 -7.528 5.376 1.00 0.00 H new ATOM 155 N GLY A 14 -5.027 -0.013 1.184 1.00 0.00 N ATOM 156 CA GLY A 14 -5.313 1.058 0.248 1.00 0.00 C ATOM 157 C GLY A 14 -4.507 2.309 0.535 1.00 0.00 C ATOM 158 O GLY A 14 -4.617 2.894 1.612 1.00 0.00 O ATOM 0 H GLY A 14 -4.143 0.080 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.101 0.717 -0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.376 1.297 0.288 1.00 0.00 H new ATOM 162 N CYS A 15 -3.693 2.721 -0.432 1.00 0.00 N ATOM 163 CA CYS A 15 -2.862 3.909 -0.278 1.00 0.00 C ATOM 164 C CYS A 15 -3.689 5.089 0.225 1.00 0.00 C ATOM 165 O CYS A 15 -4.482 5.667 -0.518 1.00 0.00 O ATOM 166 CB CYS A 15 -2.198 4.268 -1.609 1.00 0.00 C ATOM 167 SG CYS A 15 -1.167 5.769 -1.544 1.00 0.00 S ATOM 0 H CYS A 15 -3.591 2.249 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.089 3.689 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.581 3.430 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.972 4.404 -2.364 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.104 5.535 -0.834 1.00 0.00 H new ATOM 172 N SER A 16 -3.498 5.441 1.493 1.00 0.00 N ATOM 173 CA SER A 16 -4.228 6.549 2.097 1.00 0.00 C ATOM 174 C SER A 16 -3.498 7.869 1.869 1.00 0.00 C ATOM 175 O SER A 16 -3.387 8.694 2.775 1.00 0.00 O ATOM 176 CB SER A 16 -4.413 6.308 3.597 1.00 0.00 C ATOM 177 OG SER A 16 -5.264 7.286 4.169 1.00 0.00 O ATOM 0 H SER A 16 -2.844 4.975 2.121 1.00 0.00 H new ATOM 0 HA SER A 16 -5.207 6.609 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.833 5.316 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.443 6.329 4.094 1.00 0.00 H new ATOM 0 HG SER A 16 -4.899 8.179 3.996 1.00 0.00 H new ATOM 183 N GLU A 17 -3.001 8.060 0.650 1.00 0.00 N ATOM 184 CA GLU A 17 -2.281 9.280 0.303 1.00 0.00 C ATOM 185 C GLU A 17 -2.834 9.891 -0.982 1.00 0.00 C ATOM 186 O GLU A 17 -3.205 11.064 -1.015 1.00 0.00 O ATOM 187 CB GLU A 17 -0.788 8.988 0.140 1.00 0.00 C ATOM 188 CG GLU A 17 -0.014 9.028 1.447 1.00 0.00 C ATOM 189 CD GLU A 17 0.400 10.433 1.837 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.374 10.950 1.252 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.252 11.017 2.729 1.00 0.00 O ATOM 0 H GLU A 17 -3.084 7.387 -0.112 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.418 9.996 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.666 8.005 -0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.358 9.714 -0.550 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.626 8.600 2.241 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.875 8.403 1.358 1.00 0.00 H new ATOM 198 N CYS A 18 -2.885 9.086 -2.038 1.00 0.00 N ATOM 199 CA CYS A 18 -3.391 9.546 -3.326 1.00 0.00 C ATOM 200 C CYS A 18 -4.761 8.940 -3.620 1.00 0.00 C ATOM 201 O CYS A 18 -5.684 9.639 -4.034 1.00 0.00 O ATOM 202 CB CYS A 18 -2.410 9.182 -4.442 1.00 0.00 C ATOM 203 SG CYS A 18 -2.313 7.397 -4.794 1.00 0.00 S ATOM 0 H CYS A 18 -2.582 8.112 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.495 10.630 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.701 9.706 -5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.418 9.542 -4.171 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.945 6.762 -3.721 1.00 0.00 H new ATOM 208 N GLY A 19 -4.883 7.634 -3.402 1.00 0.00 N ATOM 209 CA GLY A 19 -6.142 6.956 -3.649 1.00 0.00 C ATOM 210 C GLY A 19 -5.994 5.787 -4.602 1.00 0.00 C ATOM 211 O GLY A 19 -6.674 5.721 -5.627 1.00 0.00 O ATOM 0 H GLY A 19 -4.133 7.034 -3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.551 6.600 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.859 7.667 -4.059 1.00 0.00 H new ATOM 215 N LYS A 20 -5.101 4.861 -4.267 1.00 0.00 N ATOM 216 CA LYS A 20 -4.864 3.689 -5.101 1.00 0.00 C ATOM 217 C LYS A 20 -4.825 2.420 -4.256 1.00 0.00 C ATOM 218 O LYS A 20 -3.886 2.202 -3.490 1.00 0.00 O ATOM 219 CB LYS A 20 -3.551 3.842 -5.872 1.00 0.00 C ATOM 220 CG LYS A 20 -3.675 4.698 -7.120 1.00 0.00 C ATOM 221 CD LYS A 20 -2.349 4.810 -7.853 1.00 0.00 C ATOM 222 CE LYS A 20 -2.541 5.295 -9.282 1.00 0.00 C ATOM 223 NZ LYS A 20 -1.281 5.208 -10.071 1.00 0.00 N ATOM 0 H LYS A 20 -4.529 4.900 -3.423 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.687 3.607 -5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.802 4.281 -5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.188 2.854 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.424 4.268 -7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.026 5.693 -6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.694 5.498 -7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.853 3.839 -7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.315 4.700 -9.767 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.892 6.327 -9.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.453 5.547 -11.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.550 5.796 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.959 4.220 -10.103 1.00 0.00 H new ATOM 237 N ALA A 21 -5.849 1.585 -4.401 1.00 0.00 N ATOM 238 CA ALA A 21 -5.929 0.336 -3.653 1.00 0.00 C ATOM 239 C ALA A 21 -5.413 -0.834 -4.484 1.00 0.00 C ATOM 240 O ALA A 21 -5.636 -0.896 -5.693 1.00 0.00 O ATOM 241 CB ALA A 21 -7.360 0.079 -3.207 1.00 0.00 C ATOM 0 H ALA A 21 -6.635 1.751 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.297 0.428 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.405 -0.857 -2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.695 0.897 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.007 0.012 -4.082 1.00 0.00 H new ATOM 247 N PHE A 22 -4.723 -1.761 -3.827 1.00 0.00 N ATOM 248 CA PHE A 22 -4.175 -2.930 -4.506 1.00 0.00 C ATOM 249 C PHE A 22 -4.749 -4.217 -3.922 1.00 0.00 C ATOM 250 O PHE A 22 -5.333 -4.213 -2.838 1.00 0.00 O ATOM 251 CB PHE A 22 -2.649 -2.941 -4.393 1.00 0.00 C ATOM 252 CG PHE A 22 -1.995 -1.721 -4.975 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.897 -0.553 -4.237 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.479 -1.743 -6.261 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.295 0.572 -4.770 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.876 -0.621 -6.799 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.785 0.538 -6.053 1.00 0.00 C ATOM 0 H PHE A 22 -4.530 -1.725 -2.826 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.455 -2.874 -5.558 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.371 -3.026 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.262 -3.826 -4.897 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.295 -0.521 -3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.549 -2.646 -6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.224 1.476 -4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.476 -0.651 -7.802 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.316 1.416 -6.472 1.00 0.00 H new ATOM 267 N SER A 23 -4.579 -5.317 -4.649 1.00 0.00 N ATOM 268 CA SER A 23 -5.084 -6.611 -4.207 1.00 0.00 C ATOM 269 C SER A 23 -4.378 -7.063 -2.932 1.00 0.00 C ATOM 270 O SER A 23 -5.022 -7.422 -1.946 1.00 0.00 O ATOM 271 CB SER A 23 -4.897 -7.658 -5.306 1.00 0.00 C ATOM 272 OG SER A 23 -5.820 -7.460 -6.362 1.00 0.00 O ATOM 0 H SER A 23 -4.095 -5.337 -5.547 1.00 0.00 H new ATOM 0 HA SER A 23 -6.148 -6.505 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.880 -7.605 -5.694 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.027 -8.656 -4.888 1.00 0.00 H new ATOM 0 HG SER A 23 -5.678 -8.141 -7.052 1.00 0.00 H new ATOM 278 N SER A 24 -3.049 -7.043 -2.961 1.00 0.00 N ATOM 279 CA SER A 24 -2.254 -7.454 -1.810 1.00 0.00 C ATOM 280 C SER A 24 -1.535 -6.259 -1.191 1.00 0.00 C ATOM 281 O SER A 24 -1.400 -5.208 -1.818 1.00 0.00 O ATOM 282 CB SER A 24 -1.235 -8.519 -2.221 1.00 0.00 C ATOM 283 OG SER A 24 -0.252 -7.977 -3.085 1.00 0.00 O ATOM 0 H SER A 24 -2.501 -6.747 -3.769 1.00 0.00 H new ATOM 0 HA SER A 24 -2.930 -7.875 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.756 -8.931 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.746 -9.343 -2.718 1.00 0.00 H new ATOM 0 HG SER A 24 0.388 -8.677 -3.332 1.00 0.00 H new ATOM 289 N LYS A 25 -1.075 -6.428 0.044 1.00 0.00 N ATOM 290 CA LYS A 25 -0.369 -5.365 0.749 1.00 0.00 C ATOM 291 C LYS A 25 0.931 -5.008 0.035 1.00 0.00 C ATOM 292 O LYS A 25 1.330 -3.844 -0.004 1.00 0.00 O ATOM 293 CB LYS A 25 -0.072 -5.790 2.189 1.00 0.00 C ATOM 294 CG LYS A 25 0.761 -7.056 2.290 1.00 0.00 C ATOM 295 CD LYS A 25 1.580 -7.085 3.570 1.00 0.00 C ATOM 296 CE LYS A 25 0.757 -7.585 4.747 1.00 0.00 C ATOM 297 NZ LYS A 25 0.635 -9.069 4.748 1.00 0.00 N ATOM 0 H LYS A 25 -1.179 -7.291 0.577 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.010 -4.483 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.450 -4.980 2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.014 -5.942 2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.106 -7.927 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.427 -7.124 1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.449 -7.729 3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.955 -6.085 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.219 -7.258 5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.237 -7.139 4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.067 -9.370 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.171 -9.380 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.582 -9.495 4.808 1.00 0.00 H new ATOM 311 N SER A 26 1.587 -6.017 -0.529 1.00 0.00 N ATOM 312 CA SER A 26 2.844 -5.810 -1.240 1.00 0.00 C ATOM 313 C SER A 26 2.674 -4.783 -2.355 1.00 0.00 C ATOM 314 O SER A 26 3.359 -3.760 -2.382 1.00 0.00 O ATOM 315 CB SER A 26 3.349 -7.132 -1.821 1.00 0.00 C ATOM 316 OG SER A 26 4.107 -7.853 -0.866 1.00 0.00 O ATOM 0 H SER A 26 1.269 -6.986 -0.508 1.00 0.00 H new ATOM 0 HA SER A 26 3.578 -5.430 -0.529 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.503 -7.736 -2.149 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.960 -6.936 -2.702 1.00 0.00 H new ATOM 0 HG SER A 26 4.416 -8.694 -1.262 1.00 0.00 H new ATOM 322 N TYR A 27 1.756 -5.063 -3.273 1.00 0.00 N ATOM 323 CA TYR A 27 1.497 -4.165 -4.393 1.00 0.00 C ATOM 324 C TYR A 27 1.324 -2.728 -3.910 1.00 0.00 C ATOM 325 O TYR A 27 1.738 -1.781 -4.581 1.00 0.00 O ATOM 326 CB TYR A 27 0.247 -4.613 -5.154 1.00 0.00 C ATOM 327 CG TYR A 27 0.537 -5.585 -6.275 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.432 -5.263 -7.287 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.083 -6.828 -6.320 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.699 -6.148 -8.313 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.179 -7.720 -7.342 1.00 0.00 C ATOM 332 CZ TYR A 27 1.070 -7.376 -8.336 1.00 0.00 C ATOM 333 OH TYR A 27 1.335 -8.261 -9.356 1.00 0.00 O ATOM 0 H TYR A 27 1.179 -5.904 -3.264 1.00 0.00 H new ATOM 0 HA TYR A 27 2.356 -4.203 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.448 -5.076 -4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.252 -3.735 -5.565 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.928 -4.304 -7.271 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.781 -7.101 -5.543 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.396 -5.880 -9.093 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.312 -8.682 -7.362 1.00 0.00 H new ATOM 0 HH TYR A 27 0.812 -9.079 -9.224 1.00 0.00 H new ATOM 343 N LEU A 28 0.711 -2.573 -2.742 1.00 0.00 N ATOM 344 CA LEU A 28 0.483 -1.252 -2.167 1.00 0.00 C ATOM 345 C LEU A 28 1.786 -0.652 -1.648 1.00 0.00 C ATOM 346 O LEU A 28 2.075 0.523 -1.877 1.00 0.00 O ATOM 347 CB LEU A 28 -0.540 -1.337 -1.033 1.00 0.00 C ATOM 348 CG LEU A 28 -0.669 -0.095 -0.151 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.254 1.064 -0.942 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.526 -0.395 1.071 1.00 0.00 C ATOM 0 H LEU A 28 0.363 -3.346 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 28 0.093 -0.604 -2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.516 -1.553 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.279 -2.184 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 28 0.327 0.190 0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.338 1.939 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.602 1.295 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.242 0.790 -1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.607 0.500 1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.520 -0.706 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.065 -1.194 1.651 1.00 0.00 H new ATOM 362 N ILE A 29 2.569 -1.467 -0.949 1.00 0.00 N ATOM 363 CA ILE A 29 3.842 -1.017 -0.400 1.00 0.00 C ATOM 364 C ILE A 29 4.759 -0.492 -1.499 1.00 0.00 C ATOM 365 O ILE A 29 5.291 0.614 -1.401 1.00 0.00 O ATOM 366 CB ILE A 29 4.561 -2.151 0.355 1.00 0.00 C ATOM 367 CG1 ILE A 29 3.712 -2.625 1.536 1.00 0.00 C ATOM 368 CG2 ILE A 29 5.929 -1.685 0.832 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.040 -4.030 1.990 1.00 0.00 C ATOM 0 H ILE A 29 2.344 -2.442 -0.750 1.00 0.00 H new ATOM 0 HA ILE A 29 3.618 -0.211 0.299 1.00 0.00 H new ATOM 0 HB ILE A 29 4.702 -2.990 -0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.852 -1.940 2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.659 -2.578 1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.425 -2.497 1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.533 -1.391 -0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.810 -0.833 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.400 -4.300 2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.873 -4.726 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.084 -4.078 2.299 1.00 0.00 H new ATOM 381 N ILE A 30 4.938 -1.291 -2.545 1.00 0.00 N ATOM 382 CA ILE A 30 5.789 -0.905 -3.664 1.00 0.00 C ATOM 383 C ILE A 30 5.371 0.448 -4.231 1.00 0.00 C ATOM 384 O ILE A 30 6.201 1.202 -4.741 1.00 0.00 O ATOM 385 CB ILE A 30 5.749 -1.955 -4.790 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.108 -3.338 -4.241 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.696 -1.563 -5.914 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.470 -4.476 -5.007 1.00 0.00 C ATOM 0 H ILE A 30 4.505 -2.210 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 30 6.806 -0.836 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 30 4.737 -1.996 -5.192 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.191 -3.459 -4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.801 -3.396 -3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.656 -2.315 -6.702 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.399 -0.596 -6.320 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.713 -1.497 -5.527 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.768 -5.426 -4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.385 -4.380 -4.964 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.797 -4.443 -6.046 1.00 0.00 H new ATOM 400 N HIS A 31 4.081 0.750 -4.136 1.00 0.00 N ATOM 401 CA HIS A 31 3.553 2.014 -4.637 1.00 0.00 C ATOM 402 C HIS A 31 3.894 3.160 -3.688 1.00 0.00 C ATOM 403 O HIS A 31 4.319 4.230 -4.120 1.00 0.00 O ATOM 404 CB HIS A 31 2.038 1.922 -4.819 1.00 0.00 C ATOM 405 CG HIS A 31 1.376 3.251 -5.021 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.418 3.938 -6.216 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.653 4.018 -4.173 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.750 5.071 -6.093 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.276 5.143 -4.862 1.00 0.00 N ATOM 0 H HIS A 31 3.382 0.137 -3.717 1.00 0.00 H new ATOM 0 HA HIS A 31 4.016 2.215 -5.603 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.822 1.284 -5.676 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.604 1.439 -3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.417 3.788 -3.145 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.614 5.812 -6.867 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.280 5.910 -4.485 1.00 0.00 H new ATOM 417 N MET A 32 3.703 2.926 -2.394 1.00 0.00 N ATOM 418 CA MET A 32 3.991 3.938 -1.384 1.00 0.00 C ATOM 419 C MET A 32 5.420 4.455 -1.524 1.00 0.00 C ATOM 420 O MET A 32 5.759 5.519 -1.006 1.00 0.00 O ATOM 421 CB MET A 32 3.779 3.366 0.018 1.00 0.00 C ATOM 422 CG MET A 32 2.323 3.071 0.340 1.00 0.00 C ATOM 423 SD MET A 32 1.259 4.511 0.130 1.00 0.00 S ATOM 424 CE MET A 32 1.091 5.059 1.827 1.00 0.00 C ATOM 0 H MET A 32 3.350 2.045 -2.020 1.00 0.00 H new ATOM 0 HA MET A 32 3.305 4.771 -1.536 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.358 2.448 0.118 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.169 4.071 0.752 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.969 2.266 -0.303 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.247 2.715 1.367 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.458 5.946 1.862 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.638 4.266 2.422 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.075 5.299 2.231 1.00 0.00 H new ATOM 434 N ARG A 33 6.253 3.694 -2.227 1.00 0.00 N ATOM 435 CA ARG A 33 7.645 4.074 -2.433 1.00 0.00 C ATOM 436 C ARG A 33 7.744 5.485 -3.006 1.00 0.00 C ATOM 437 O ARG A 33 8.709 6.206 -2.748 1.00 0.00 O ATOM 438 CB ARG A 33 8.334 3.082 -3.372 1.00 0.00 C ATOM 439 CG ARG A 33 8.692 1.763 -2.707 1.00 0.00 C ATOM 440 CD ARG A 33 9.488 0.865 -3.641 1.00 0.00 C ATOM 441 NE ARG A 33 10.727 1.498 -4.085 1.00 0.00 N ATOM 442 CZ ARG A 33 10.800 2.326 -5.121 1.00 0.00 C ATOM 443 NH1 ARG A 33 9.710 2.620 -5.817 1.00 0.00 N ATOM 444 NH2 ARG A 33 11.964 2.863 -5.463 1.00 0.00 N ATOM 0 H ARG A 33 5.988 2.811 -2.663 1.00 0.00 H new ATOM 0 HA ARG A 33 8.147 4.056 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.681 2.885 -4.222 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.242 3.539 -3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.272 1.955 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.781 1.251 -2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.721 -0.071 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.878 0.613 -4.509 1.00 0.00 H new ATOM 0 HE ARG A 33 11.584 1.293 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.813 2.210 -5.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.769 3.256 -6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.805 2.640 -4.930 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.018 3.499 -6.259 1.00 0.00 H new ATOM 458 N THR A 34 6.741 5.873 -3.787 1.00 0.00 N ATOM 459 CA THR A 34 6.715 7.196 -4.399 1.00 0.00 C ATOM 460 C THR A 34 6.219 8.247 -3.413 1.00 0.00 C ATOM 461 O THR A 34 6.492 9.438 -3.570 1.00 0.00 O ATOM 462 CB THR A 34 5.818 7.219 -5.651 1.00 0.00 C ATOM 463 OG1 THR A 34 5.852 8.517 -6.254 1.00 0.00 O ATOM 464 CG2 THR A 34 4.384 6.855 -5.296 1.00 0.00 C ATOM 0 H THR A 34 5.935 5.289 -4.011 1.00 0.00 H new ATOM 0 HA THR A 34 7.739 7.429 -4.691 1.00 0.00 H new ATOM 0 HB THR A 34 6.198 6.481 -6.358 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.280 8.523 -7.050 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.769 6.878 -6.196 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.359 5.854 -4.865 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.995 7.572 -4.573 1.00 0.00 H new ATOM 472 N HIS A 35 5.488 7.801 -2.396 1.00 0.00 N ATOM 473 CA HIS A 35 4.955 8.705 -1.383 1.00 0.00 C ATOM 474 C HIS A 35 5.942 8.874 -0.232 1.00 0.00 C ATOM 475 O HIS A 35 5.854 8.180 0.781 1.00 0.00 O ATOM 476 CB HIS A 35 3.620 8.180 -0.853 1.00 0.00 C ATOM 477 CG HIS A 35 2.494 8.311 -1.831 1.00 0.00 C ATOM 478 ND1 HIS A 35 2.212 9.482 -2.502 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.577 7.408 -2.252 1.00 0.00 C ATOM 480 CE1 HIS A 35 1.170 9.295 -3.292 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.766 8.044 -3.159 1.00 0.00 N ATOM 0 H HIS A 35 5.251 6.819 -2.252 1.00 0.00 H new ATOM 0 HA HIS A 35 4.796 9.678 -1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.734 7.131 -0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.363 8.719 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.498 6.379 -1.934 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.724 10.038 -3.937 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.021 7.620 -3.650 1.00 0.00 H new