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 72:sc= -0.412 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.608 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.74 K(o=-6.7,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.94! C(o=-6.7!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00447 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 155:sc= 0 (180deg=-0.0849) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.082 -3.374 2.660 1.00 0.00 N ATOM 135 CA TYR A 13 -5.030 -2.499 2.157 1.00 0.00 C ATOM 136 C TYR A 13 -5.610 -1.410 1.259 1.00 0.00 C ATOM 137 O TYR A 13 -6.662 -1.590 0.647 1.00 0.00 O ATOM 138 CB TYR A 13 -3.989 -3.311 1.385 1.00 0.00 C ATOM 139 CG TYR A 13 -3.694 -4.660 2.001 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.024 -4.761 3.214 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.088 -5.834 1.370 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.753 -5.992 3.779 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.822 -7.069 1.929 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.154 -7.143 3.134 1.00 0.00 C ATOM 145 OH TYR A 13 -2.886 -8.370 3.695 1.00 0.00 O ATOM 0 HA TYR A 13 -4.549 -2.022 3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.339 -3.456 0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.064 -2.738 1.326 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.710 -3.862 3.724 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.611 -5.780 0.427 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.229 -6.053 4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.135 -7.972 1.426 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.236 -9.078 3.115 1.00 0.00 H new ATOM 155 N GLY A 14 -4.914 -0.280 1.186 1.00 0.00 N ATOM 156 CA GLY A 14 -5.374 0.822 0.361 1.00 0.00 C ATOM 157 C GLY A 14 -4.569 2.088 0.584 1.00 0.00 C ATOM 158 O GLY A 14 -4.629 2.690 1.656 1.00 0.00 O ATOM 0 H GLY A 14 -4.040 -0.108 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.313 0.536 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.424 1.020 0.577 1.00 0.00 H new ATOM 162 N CYS A 15 -3.813 2.492 -0.432 1.00 0.00 N ATOM 163 CA CYS A 15 -2.990 3.692 -0.342 1.00 0.00 C ATOM 164 C CYS A 15 -3.805 4.872 0.180 1.00 0.00 C ATOM 165 O CYS A 15 -4.558 5.499 -0.565 1.00 0.00 O ATOM 166 CB CYS A 15 -2.399 4.033 -1.712 1.00 0.00 C ATOM 167 SG CYS A 15 -1.631 5.683 -1.800 1.00 0.00 S ATOM 0 H CYS A 15 -3.754 2.006 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.178 3.495 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.653 3.282 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.188 3.970 -2.462 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.520 5.681 -1.125 1.00 0.00 H new ATOM 172 N SER A 16 -3.648 5.169 1.466 1.00 0.00 N ATOM 173 CA SER A 16 -4.372 6.271 2.090 1.00 0.00 C ATOM 174 C SER A 16 -3.656 7.596 1.848 1.00 0.00 C ATOM 175 O SER A 16 -3.574 8.441 2.739 1.00 0.00 O ATOM 176 CB SER A 16 -4.520 6.026 3.593 1.00 0.00 C ATOM 177 OG SER A 16 -3.267 5.734 4.188 1.00 0.00 O ATOM 0 H SER A 16 -3.026 4.662 2.096 1.00 0.00 H new ATOM 0 HA SER A 16 -5.363 6.325 1.639 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.955 6.906 4.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.209 5.199 3.764 1.00 0.00 H new ATOM 0 HG SER A 16 -3.388 5.583 5.149 1.00 0.00 H new ATOM 183 N GLU A 17 -3.140 7.770 0.635 1.00 0.00 N ATOM 184 CA GLU A 17 -2.430 8.992 0.275 1.00 0.00 C ATOM 185 C GLU A 17 -3.055 9.642 -0.956 1.00 0.00 C ATOM 186 O GLU A 17 -3.438 10.812 -0.928 1.00 0.00 O ATOM 187 CB GLU A 17 -0.953 8.692 0.013 1.00 0.00 C ATOM 188 CG GLU A 17 -0.140 9.920 -0.360 1.00 0.00 C ATOM 189 CD GLU A 17 0.449 10.620 0.849 1.00 0.00 C ATOM 190 OE1 GLU A 17 0.828 9.920 1.812 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.530 11.866 0.834 1.00 0.00 O ATOM 0 H GLU A 17 -3.200 7.081 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.509 9.687 1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.520 8.236 0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.877 7.958 -0.790 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.665 9.627 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.774 10.618 -0.906 1.00 0.00 H new ATOM 198 N CYS A 18 -3.155 8.875 -2.036 1.00 0.00 N ATOM 199 CA CYS A 18 -3.732 9.374 -3.278 1.00 0.00 C ATOM 200 C CYS A 18 -5.080 8.715 -3.555 1.00 0.00 C ATOM 201 O CYS A 18 -6.034 9.375 -3.965 1.00 0.00 O ATOM 202 CB CYS A 18 -2.778 9.119 -4.447 1.00 0.00 C ATOM 203 SG CYS A 18 -2.737 7.386 -5.009 1.00 0.00 S ATOM 0 H CYS A 18 -2.844 7.905 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.887 10.448 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.068 9.754 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.772 9.418 -4.153 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.368 6.620 -4.026 1.00 0.00 H new ATOM 208 N GLY A 19 -5.152 7.407 -3.327 1.00 0.00 N ATOM 209 CA GLY A 19 -6.386 6.680 -3.557 1.00 0.00 C ATOM 210 C GLY A 19 -6.197 5.494 -4.482 1.00 0.00 C ATOM 211 O GLY A 19 -7.020 5.247 -5.365 1.00 0.00 O ATOM 0 H GLY A 19 -4.377 6.838 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.783 6.333 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.128 7.355 -3.984 1.00 0.00 H new ATOM 215 N LYS A 20 -5.110 4.757 -4.282 1.00 0.00 N ATOM 216 CA LYS A 20 -4.813 3.590 -5.105 1.00 0.00 C ATOM 217 C LYS A 20 -4.863 2.312 -4.274 1.00 0.00 C ATOM 218 O LYS A 20 -4.084 2.139 -3.337 1.00 0.00 O ATOM 219 CB LYS A 20 -3.436 3.735 -5.755 1.00 0.00 C ATOM 220 CG LYS A 20 -3.319 3.034 -7.097 1.00 0.00 C ATOM 221 CD LYS A 20 -2.038 3.418 -7.818 1.00 0.00 C ATOM 222 CE LYS A 20 -2.016 2.880 -9.241 1.00 0.00 C ATOM 223 NZ LYS A 20 -0.630 2.599 -9.706 1.00 0.00 N ATOM 0 H LYS A 20 -4.419 4.947 -3.556 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.571 3.525 -5.886 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.216 4.794 -5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.681 3.335 -5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.344 1.955 -6.948 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.178 3.290 -7.718 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.941 4.504 -7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.180 3.031 -7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.609 1.967 -9.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.484 3.602 -9.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.658 2.234 -10.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.071 3.476 -9.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.192 1.891 -9.083 1.00 0.00 H new ATOM 237 N ALA A 21 -5.783 1.419 -4.626 1.00 0.00 N ATOM 238 CA ALA A 21 -5.931 0.155 -3.914 1.00 0.00 C ATOM 239 C ALA A 21 -5.254 -0.983 -4.671 1.00 0.00 C ATOM 240 O ALA A 21 -5.215 -0.987 -5.902 1.00 0.00 O ATOM 241 CB ALA A 21 -7.403 -0.157 -3.694 1.00 0.00 C ATOM 0 H ALA A 21 -6.436 1.547 -5.399 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.443 0.253 -2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.499 -1.103 -3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.860 0.639 -3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.907 -0.230 -4.658 1.00 0.00 H new ATOM 247 N PHE A 22 -4.723 -1.948 -3.928 1.00 0.00 N ATOM 248 CA PHE A 22 -4.046 -3.091 -4.529 1.00 0.00 C ATOM 249 C PHE A 22 -4.554 -4.400 -3.931 1.00 0.00 C ATOM 250 O PHE A 22 -4.778 -4.498 -2.725 1.00 0.00 O ATOM 251 CB PHE A 22 -2.533 -2.979 -4.328 1.00 0.00 C ATOM 252 CG PHE A 22 -1.970 -1.651 -4.745 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.966 -0.579 -3.867 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.445 -1.474 -6.015 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.448 0.645 -4.247 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.926 -0.253 -6.401 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.928 0.809 -5.516 1.00 0.00 C ATOM 0 H PHE A 22 -4.748 -1.961 -2.908 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.265 -3.090 -5.597 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.301 -3.149 -3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.040 -3.768 -4.895 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.372 -0.701 -2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.441 -2.300 -6.711 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.450 1.472 -3.552 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.519 -0.128 -7.394 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.524 1.765 -5.816 1.00 0.00 H new ATOM 267 N SER A 23 -4.734 -5.403 -4.784 1.00 0.00 N ATOM 268 CA SER A 23 -5.220 -6.705 -4.343 1.00 0.00 C ATOM 269 C SER A 23 -4.352 -7.254 -3.214 1.00 0.00 C ATOM 270 O SER A 23 -4.862 -7.761 -2.215 1.00 0.00 O ATOM 271 CB SER A 23 -5.239 -7.690 -5.513 1.00 0.00 C ATOM 272 OG SER A 23 -6.032 -7.199 -6.580 1.00 0.00 O ATOM 0 H SER A 23 -4.550 -5.339 -5.785 1.00 0.00 H new ATOM 0 HA SER A 23 -6.236 -6.579 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.221 -7.864 -5.862 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.630 -8.651 -5.177 1.00 0.00 H new ATOM 0 HG SER A 23 -6.027 -7.846 -7.316 1.00 0.00 H new ATOM 278 N SER A 24 -3.038 -7.150 -3.383 1.00 0.00 N ATOM 279 CA SER A 24 -2.098 -7.640 -2.382 1.00 0.00 C ATOM 280 C SER A 24 -1.519 -6.485 -1.570 1.00 0.00 C ATOM 281 O SER A 24 -1.678 -5.318 -1.927 1.00 0.00 O ATOM 282 CB SER A 24 -0.968 -8.423 -3.053 1.00 0.00 C ATOM 283 OG SER A 24 -1.418 -9.695 -3.489 1.00 0.00 O ATOM 0 H SER A 24 -2.600 -6.731 -4.203 1.00 0.00 H new ATOM 0 HA SER A 24 -2.638 -8.303 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.585 -7.858 -3.903 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.141 -8.546 -2.353 1.00 0.00 H new ATOM 0 HG SER A 24 -0.678 -10.175 -3.916 1.00 0.00 H new ATOM 289 N LYS A 25 -0.845 -6.820 -0.475 1.00 0.00 N ATOM 290 CA LYS A 25 -0.240 -5.814 0.390 1.00 0.00 C ATOM 291 C LYS A 25 1.101 -5.351 -0.170 1.00 0.00 C ATOM 292 O LYS A 25 1.352 -4.152 -0.293 1.00 0.00 O ATOM 293 CB LYS A 25 -0.050 -6.372 1.802 1.00 0.00 C ATOM 294 CG LYS A 25 0.217 -5.303 2.848 1.00 0.00 C ATOM 295 CD LYS A 25 1.699 -4.987 2.956 1.00 0.00 C ATOM 296 CE LYS A 25 2.011 -4.206 4.223 1.00 0.00 C ATOM 297 NZ LYS A 25 2.125 -5.099 5.410 1.00 0.00 N ATOM 0 H LYS A 25 -0.704 -7.782 -0.165 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.912 -4.957 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.942 -6.931 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.781 -7.078 1.796 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.332 -4.397 2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.156 -5.638 3.816 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.271 -5.915 2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.014 -4.411 2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.943 -3.656 4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.228 -3.468 4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.338 -4.529 6.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.227 -5.605 5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.889 -5.787 5.255 1.00 0.00 H new ATOM 311 N SER A 26 1.957 -6.308 -0.511 1.00 0.00 N ATOM 312 CA SER A 26 3.274 -5.998 -1.056 1.00 0.00 C ATOM 313 C SER A 26 3.176 -4.919 -2.130 1.00 0.00 C ATOM 314 O SER A 26 3.884 -3.912 -2.080 1.00 0.00 O ATOM 315 CB SER A 26 3.917 -7.258 -1.639 1.00 0.00 C ATOM 316 OG SER A 26 4.020 -8.278 -0.661 1.00 0.00 O ATOM 0 H SER A 26 1.763 -7.305 -0.420 1.00 0.00 H new ATOM 0 HA SER A 26 3.898 -5.623 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.325 -7.616 -2.481 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.908 -7.019 -2.025 1.00 0.00 H new ATOM 0 HG SER A 26 4.432 -9.073 -1.059 1.00 0.00 H new ATOM 322 N TYR A 27 2.295 -5.136 -3.100 1.00 0.00 N ATOM 323 CA TYR A 27 2.106 -4.184 -4.188 1.00 0.00 C ATOM 324 C TYR A 27 1.920 -2.770 -3.648 1.00 0.00 C ATOM 325 O TYR A 27 2.621 -1.841 -4.052 1.00 0.00 O ATOM 326 CB TYR A 27 0.897 -4.581 -5.036 1.00 0.00 C ATOM 327 CG TYR A 27 1.013 -4.170 -6.486 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.346 -2.867 -6.835 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.790 -5.084 -7.509 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.453 -2.486 -8.158 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.896 -4.713 -8.835 1.00 0.00 C ATOM 332 CZ TYR A 27 1.227 -3.413 -9.155 1.00 0.00 C ATOM 333 OH TYR A 27 1.334 -3.038 -10.474 1.00 0.00 O ATOM 0 H TYR A 27 1.700 -5.963 -3.155 1.00 0.00 H new ATOM 0 HA TYR A 27 3.000 -4.201 -4.811 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.766 -5.662 -4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.001 -4.130 -4.610 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.524 -2.139 -6.057 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.529 -6.103 -7.263 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.712 -1.468 -8.411 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.721 -5.437 -9.617 1.00 0.00 H new ATOM 0 HH TYR A 27 1.145 -3.808 -11.049 1.00 0.00 H new ATOM 343 N LEU A 28 0.971 -2.613 -2.732 1.00 0.00 N ATOM 344 CA LEU A 28 0.692 -1.312 -2.134 1.00 0.00 C ATOM 345 C LEU A 28 1.980 -0.635 -1.677 1.00 0.00 C ATOM 346 O LEU A 28 2.191 0.552 -1.927 1.00 0.00 O ATOM 347 CB LEU A 28 -0.264 -1.468 -0.950 1.00 0.00 C ATOM 348 CG LEU A 28 -0.391 -0.256 -0.026 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.029 0.912 -0.762 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.198 -0.613 1.214 1.00 0.00 C ATOM 0 H LEU A 28 0.382 -3.371 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 28 0.223 -0.684 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.254 -1.710 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.063 -2.321 -0.355 1.00 0.00 H new ATOM 0 HG LEU A 28 0.609 0.043 0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.111 1.765 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.411 1.184 -1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.022 0.625 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.278 0.261 1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.195 -0.938 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.699 -1.418 1.753 1.00 0.00 H new ATOM 362 N ILE A 29 2.837 -1.398 -1.008 1.00 0.00 N ATOM 363 CA ILE A 29 4.106 -0.872 -0.519 1.00 0.00 C ATOM 364 C ILE A 29 4.934 -0.286 -1.658 1.00 0.00 C ATOM 365 O ILE A 29 5.328 0.880 -1.616 1.00 0.00 O ATOM 366 CB ILE A 29 4.931 -1.961 0.192 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.130 -2.564 1.349 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.246 -1.386 0.694 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.722 -3.847 1.889 1.00 0.00 C ATOM 0 H ILE A 29 2.676 -2.382 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 29 3.866 -0.085 0.196 1.00 0.00 H new ATOM 0 HB ILE A 29 5.153 -2.753 -0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.067 -1.834 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.111 -2.756 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.818 -2.168 1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.819 -1.000 -0.149 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.045 -0.578 1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.103 -4.218 2.706 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.759 -4.593 1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.731 -3.656 2.256 1.00 0.00 H new ATOM 381 N ILE A 30 5.191 -1.101 -2.675 1.00 0.00 N ATOM 382 CA ILE A 30 5.969 -0.663 -3.827 1.00 0.00 C ATOM 383 C ILE A 30 5.441 0.658 -4.376 1.00 0.00 C ATOM 384 O ILE A 30 6.190 1.447 -4.954 1.00 0.00 O ATOM 385 CB ILE A 30 5.953 -1.716 -4.951 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.479 -3.056 -4.431 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.781 -1.239 -6.135 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.920 -4.251 -5.170 1.00 0.00 C ATOM 0 H ILE A 30 4.872 -2.068 -2.725 1.00 0.00 H new ATOM 0 HA ILE A 30 6.994 -0.527 -3.482 1.00 0.00 H new ATOM 0 HB ILE A 30 4.925 -1.855 -5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.566 -3.066 -4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.235 -3.147 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.760 -1.994 -6.921 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.366 -0.306 -6.517 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.810 -1.075 -5.817 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.336 -5.166 -4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.835 -4.266 -5.070 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.186 -4.184 -6.225 1.00 0.00 H new ATOM 400 N HIS A 31 4.146 0.895 -4.190 1.00 0.00 N ATOM 401 CA HIS A 31 3.518 2.122 -4.665 1.00 0.00 C ATOM 402 C HIS A 31 3.835 3.290 -3.736 1.00 0.00 C ATOM 403 O HIS A 31 4.219 4.369 -4.188 1.00 0.00 O ATOM 404 CB HIS A 31 2.004 1.937 -4.771 1.00 0.00 C ATOM 405 CG HIS A 31 1.264 3.206 -5.064 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.132 3.724 -6.336 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.613 4.061 -4.242 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.433 4.844 -6.282 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.106 5.071 -5.023 1.00 0.00 N ATOM 0 H HIS A 31 3.512 0.253 -3.714 1.00 0.00 H new ATOM 0 HA HIS A 31 3.920 2.347 -5.653 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.789 1.211 -5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.631 1.516 -3.837 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.514 3.308 -7.185 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.511 3.967 -3.171 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.173 5.468 -7.124 1.00 0.00 H new ATOM 417 N MET A 32 3.672 3.067 -2.436 1.00 0.00 N ATOM 418 CA MET A 32 3.942 4.101 -1.444 1.00 0.00 C ATOM 419 C MET A 32 5.385 4.584 -1.541 1.00 0.00 C ATOM 420 O MET A 32 5.716 5.677 -1.080 1.00 0.00 O ATOM 421 CB MET A 32 3.662 3.571 -0.036 1.00 0.00 C ATOM 422 CG MET A 32 2.186 3.344 0.246 1.00 0.00 C ATOM 423 SD MET A 32 1.191 4.823 -0.024 1.00 0.00 S ATOM 424 CE MET A 32 1.064 5.456 1.646 1.00 0.00 C ATOM 0 H MET A 32 3.354 2.180 -2.045 1.00 0.00 H new ATOM 0 HA MET A 32 3.282 4.945 -1.645 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.199 2.632 0.103 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.059 4.276 0.694 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.817 2.541 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.064 3.012 1.277 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.889 6.531 1.615 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.235 4.968 2.158 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.991 5.254 2.183 1.00 0.00 H new ATOM 434 N ARG A 33 6.240 3.763 -2.142 1.00 0.00 N ATOM 435 CA ARG A 33 7.648 4.107 -2.297 1.00 0.00 C ATOM 436 C ARG A 33 7.810 5.570 -2.698 1.00 0.00 C ATOM 437 O ARG A 33 8.730 6.252 -2.246 1.00 0.00 O ATOM 438 CB ARG A 33 8.303 3.205 -3.345 1.00 0.00 C ATOM 439 CG ARG A 33 8.577 1.795 -2.849 1.00 0.00 C ATOM 440 CD ARG A 33 9.539 1.058 -3.768 1.00 0.00 C ATOM 441 NE ARG A 33 9.075 1.050 -5.153 1.00 0.00 N ATOM 442 CZ ARG A 33 9.876 0.856 -6.195 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.173 0.655 -6.010 1.00 0.00 N ATOM 444 NH2 ARG A 33 9.379 0.863 -7.425 1.00 0.00 N ATOM 0 H ARG A 33 5.982 2.855 -2.529 1.00 0.00 H new ATOM 0 HA ARG A 33 8.141 3.955 -1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.658 3.154 -4.222 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.242 3.657 -3.666 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.994 1.837 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.640 1.243 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.521 1.528 -3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.659 0.032 -3.420 1.00 0.00 H new ATOM 0 HE ARG A 33 8.082 1.202 -5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.559 0.649 -5.066 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.786 0.506 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.381 1.017 -7.571 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.994 0.714 -8.225 1.00 0.00 H new ATOM 458 N THR A 34 6.909 6.047 -3.552 1.00 0.00 N ATOM 459 CA THR A 34 6.951 7.429 -4.015 1.00 0.00 C ATOM 460 C THR A 34 6.238 8.358 -3.040 1.00 0.00 C ATOM 461 O THR A 34 6.687 9.477 -2.792 1.00 0.00 O ATOM 462 CB THR A 34 6.310 7.574 -5.408 1.00 0.00 C ATOM 463 OG1 THR A 34 6.636 8.851 -5.967 1.00 0.00 O ATOM 464 CG2 THR A 34 4.799 7.421 -5.327 1.00 0.00 C ATOM 0 H THR A 34 6.141 5.496 -3.937 1.00 0.00 H new ATOM 0 HA THR A 34 8.002 7.710 -4.076 1.00 0.00 H new ATOM 0 HB THR A 34 6.705 6.786 -6.049 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.226 8.934 -6.853 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.369 7.527 -6.323 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.554 6.436 -4.929 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.390 8.190 -4.671 1.00 0.00 H new ATOM 472 N HIS A 35 5.123 7.888 -2.490 1.00 0.00 N ATOM 473 CA HIS A 35 4.347 8.678 -1.540 1.00 0.00 C ATOM 474 C HIS A 35 5.148 8.938 -0.268 1.00 0.00 C ATOM 475 O HIS A 35 5.015 8.215 0.719 1.00 0.00 O ATOM 476 CB HIS A 35 3.040 7.962 -1.197 1.00 0.00 C ATOM 477 CG HIS A 35 2.000 8.066 -2.269 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.806 9.206 -3.020 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.096 7.164 -2.716 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.825 9.001 -3.882 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.378 7.769 -3.718 1.00 0.00 N ATOM 0 H HIS A 35 4.737 6.965 -2.686 1.00 0.00 H new ATOM 0 HA HIS A 35 4.116 9.636 -2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.251 6.909 -1.008 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.640 8.378 -0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.964 6.156 -2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.453 9.718 -4.598 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.378 7.337 -4.249 1.00 0.00 H new