USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 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 -136:sc= -0.943 USER MOD Set 1.2: A 18 CYS SG : rot 80:sc= -2.26! USER MOD Set 1.3: A 20 LYS NZ :NH3+ -148:sc= 0.126 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.379 K(o=-5.4,f=-7.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.91 X(o=-5.4,f=-5.1) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.221 USER MOD Single : A 16 SER OG : rot -51:sc= 0.845 USER MOD Single : A 23 SER OG : rot -52:sc= 0.443 USER MOD Single : A 24 SER OG : rot 180:sc= -0.759 USER MOD Single : A 25 LYS NZ :NH3+ -140:sc= -1.06 (180deg=-3.09!) 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 -125:sc= -0.565 (180deg=-1.21) USER MOD Single : A 34 THR OG1 : rot -77:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.588 -3.368 1.997 1.00 0.00 N ATOM 135 CA TYR A 13 -4.638 -2.350 1.564 1.00 0.00 C ATOM 136 C TYR A 13 -5.337 -1.261 0.756 1.00 0.00 C ATOM 137 O TYR A 13 -5.827 -1.507 -0.345 1.00 0.00 O ATOM 138 CB TYR A 13 -3.524 -2.985 0.730 1.00 0.00 C ATOM 139 CG TYR A 13 -3.173 -4.392 1.158 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.297 -4.621 2.211 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.719 -5.493 0.509 1.00 0.00 C ATOM 142 CE1 TYR A 13 -1.973 -5.905 2.605 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.402 -6.780 0.897 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.528 -6.981 1.945 1.00 0.00 C ATOM 145 OH TYR A 13 -2.209 -8.261 2.335 1.00 0.00 O ATOM 0 HA TYR A 13 -4.202 -1.894 2.453 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.828 -2.998 -0.317 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.632 -2.361 0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.861 -3.781 2.731 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.403 -5.340 -0.313 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.289 -6.065 3.425 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.836 -7.625 0.383 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.685 -8.904 1.769 1.00 0.00 H new ATOM 155 N GLY A 14 -5.377 -0.054 1.313 1.00 0.00 N ATOM 156 CA GLY A 14 -6.016 1.056 0.632 1.00 0.00 C ATOM 157 C GLY A 14 -5.278 2.364 0.836 1.00 0.00 C ATOM 158 O GLY A 14 -5.639 3.160 1.703 1.00 0.00 O ATOM 0 H GLY A 14 -4.978 0.174 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.075 0.838 -0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.039 1.160 0.993 1.00 0.00 H new ATOM 162 N CYS A 15 -4.241 2.588 0.036 1.00 0.00 N ATOM 163 CA CYS A 15 -3.448 3.807 0.134 1.00 0.00 C ATOM 164 C CYS A 15 -4.327 4.999 0.502 1.00 0.00 C ATOM 165 O CYS A 15 -5.271 5.332 -0.214 1.00 0.00 O ATOM 166 CB CYS A 15 -2.727 4.079 -1.188 1.00 0.00 C ATOM 167 SG CYS A 15 -2.036 5.759 -1.326 1.00 0.00 S ATOM 0 H CYS A 15 -3.930 1.940 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.707 3.667 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.921 3.355 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.424 3.916 -2.010 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.292 6.238 -2.507 1.00 0.00 H new ATOM 172 N SER A 16 -4.009 5.638 1.623 1.00 0.00 N ATOM 173 CA SER A 16 -4.771 6.791 2.089 1.00 0.00 C ATOM 174 C SER A 16 -4.042 8.091 1.763 1.00 0.00 C ATOM 175 O SER A 16 -3.998 9.011 2.579 1.00 0.00 O ATOM 176 CB SER A 16 -5.014 6.693 3.596 1.00 0.00 C ATOM 177 OG SER A 16 -5.801 7.778 4.057 1.00 0.00 O ATOM 0 H SER A 16 -3.229 5.377 2.226 1.00 0.00 H new ATOM 0 HA SER A 16 -5.731 6.794 1.573 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.515 5.753 3.826 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.059 6.683 4.122 1.00 0.00 H new ATOM 0 HG SER A 16 -5.407 8.621 3.751 1.00 0.00 H new ATOM 183 N GLU A 17 -3.473 8.159 0.564 1.00 0.00 N ATOM 184 CA GLU A 17 -2.745 9.346 0.130 1.00 0.00 C ATOM 185 C GLU A 17 -3.307 9.878 -1.185 1.00 0.00 C ATOM 186 O GLU A 17 -3.741 11.027 -1.268 1.00 0.00 O ATOM 187 CB GLU A 17 -1.257 9.029 -0.031 1.00 0.00 C ATOM 188 CG GLU A 17 -0.450 9.238 1.240 1.00 0.00 C ATOM 189 CD GLU A 17 -0.848 8.283 2.348 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.985 7.073 2.067 1.00 0.00 O ATOM 191 OE2 GLU A 17 -1.022 8.744 3.495 1.00 0.00 O ATOM 0 H GLU A 17 -3.502 7.407 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.865 10.114 0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.147 7.994 -0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.844 9.656 -0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.609 9.110 1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.582 10.264 1.585 1.00 0.00 H new ATOM 198 N CYS A 18 -3.296 9.034 -2.212 1.00 0.00 N ATOM 199 CA CYS A 18 -3.803 9.418 -3.523 1.00 0.00 C ATOM 200 C CYS A 18 -5.190 8.829 -3.764 1.00 0.00 C ATOM 201 O CYS A 18 -6.097 9.520 -4.226 1.00 0.00 O ATOM 202 CB CYS A 18 -2.842 8.954 -4.620 1.00 0.00 C ATOM 203 SG CYS A 18 -2.837 7.153 -4.891 1.00 0.00 S ATOM 0 H CYS A 18 -2.941 8.079 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.879 10.505 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.107 9.450 -5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.832 9.275 -4.363 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.860 6.821 -5.621 1.00 0.00 H new ATOM 208 N GLY A 19 -5.346 7.547 -3.447 1.00 0.00 N ATOM 209 CA GLY A 19 -6.624 6.887 -3.636 1.00 0.00 C ATOM 210 C GLY A 19 -6.514 5.645 -4.497 1.00 0.00 C ATOM 211 O GLY A 19 -7.324 5.431 -5.399 1.00 0.00 O ATOM 0 H GLY A 19 -4.610 6.954 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.037 6.616 -2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.324 7.584 -4.097 1.00 0.00 H new ATOM 215 N LYS A 20 -5.507 4.823 -4.222 1.00 0.00 N ATOM 216 CA LYS A 20 -5.291 3.596 -4.978 1.00 0.00 C ATOM 217 C LYS A 20 -5.304 2.380 -4.057 1.00 0.00 C ATOM 218 O LYS A 20 -5.258 2.515 -2.835 1.00 0.00 O ATOM 219 CB LYS A 20 -3.962 3.664 -5.733 1.00 0.00 C ATOM 220 CG LYS A 20 -4.031 4.472 -7.017 1.00 0.00 C ATOM 221 CD LYS A 20 -2.673 5.038 -7.394 1.00 0.00 C ATOM 222 CE LYS A 20 -1.894 4.076 -8.278 1.00 0.00 C ATOM 223 NZ LYS A 20 -0.498 4.542 -8.509 1.00 0.00 N ATOM 0 H LYS A 20 -4.827 4.985 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.104 3.494 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.205 4.099 -5.080 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.636 2.651 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.400 3.841 -7.825 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.745 5.287 -6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.805 5.987 -7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.101 5.247 -6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.876 3.090 -7.814 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.404 3.968 -9.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.183 4.240 -9.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.464 5.580 -8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.129 4.132 -7.788 1.00 0.00 H new ATOM 237 N ALA A 21 -5.365 1.193 -4.653 1.00 0.00 N ATOM 238 CA ALA A 21 -5.380 -0.046 -3.885 1.00 0.00 C ATOM 239 C ALA A 21 -4.662 -1.164 -4.634 1.00 0.00 C ATOM 240 O ALA A 21 -4.216 -0.980 -5.767 1.00 0.00 O ATOM 241 CB ALA A 21 -6.811 -0.454 -3.569 1.00 0.00 C ATOM 0 H ALA A 21 -5.405 1.064 -5.664 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.849 0.129 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.807 -1.381 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.293 0.331 -2.987 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.360 -0.605 -4.498 1.00 0.00 H new ATOM 247 N PHE A 22 -4.554 -2.324 -3.995 1.00 0.00 N ATOM 248 CA PHE A 22 -3.889 -3.472 -4.600 1.00 0.00 C ATOM 249 C PHE A 22 -4.324 -4.770 -3.927 1.00 0.00 C ATOM 250 O PHE A 22 -4.626 -4.793 -2.734 1.00 0.00 O ATOM 251 CB PHE A 22 -2.369 -3.318 -4.503 1.00 0.00 C ATOM 252 CG PHE A 22 -1.868 -1.993 -5.003 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.557 -1.816 -6.341 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.708 -0.925 -4.135 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.094 -0.598 -6.804 1.00 0.00 C ATOM 256 CE2 PHE A 22 -1.247 0.295 -4.591 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.940 0.459 -5.928 1.00 0.00 C ATOM 0 H PHE A 22 -4.919 -2.494 -3.058 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.177 -3.514 -5.651 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.065 -3.444 -3.464 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.894 -4.116 -5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.677 -2.638 -7.030 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.947 -1.048 -3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.853 -0.473 -7.849 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.127 1.119 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.580 1.412 -6.288 1.00 0.00 H new ATOM 267 N SER A 23 -4.354 -5.850 -4.702 1.00 0.00 N ATOM 268 CA SER A 23 -4.756 -7.152 -4.183 1.00 0.00 C ATOM 269 C SER A 23 -3.544 -7.940 -3.695 1.00 0.00 C ATOM 270 O SER A 23 -3.468 -9.156 -3.872 1.00 0.00 O ATOM 271 CB SER A 23 -5.496 -7.948 -5.260 1.00 0.00 C ATOM 272 OG SER A 23 -6.086 -9.116 -4.716 1.00 0.00 O ATOM 0 H SER A 23 -4.105 -5.849 -5.691 1.00 0.00 H new ATOM 0 HA SER A 23 -5.425 -6.988 -3.338 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.267 -7.324 -5.712 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.802 -8.223 -6.054 1.00 0.00 H new ATOM 0 HG SER A 23 -5.408 -9.627 -4.226 1.00 0.00 H new ATOM 278 N SER A 24 -2.599 -7.238 -3.078 1.00 0.00 N ATOM 279 CA SER A 24 -1.388 -7.870 -2.567 1.00 0.00 C ATOM 280 C SER A 24 -0.556 -6.878 -1.760 1.00 0.00 C ATOM 281 O SER A 24 -0.177 -5.818 -2.258 1.00 0.00 O ATOM 282 CB SER A 24 -0.555 -8.432 -3.721 1.00 0.00 C ATOM 283 OG SER A 24 -0.459 -7.498 -4.782 1.00 0.00 O ATOM 0 H SER A 24 -2.648 -6.232 -2.920 1.00 0.00 H new ATOM 0 HA SER A 24 -1.684 -8.688 -1.910 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.443 -8.685 -3.364 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.007 -9.355 -4.084 1.00 0.00 H new ATOM 0 HG SER A 24 0.079 -7.880 -5.506 1.00 0.00 H new ATOM 289 N LYS A 25 -0.277 -7.230 -0.509 1.00 0.00 N ATOM 290 CA LYS A 25 0.511 -6.373 0.369 1.00 0.00 C ATOM 291 C LYS A 25 1.762 -5.868 -0.342 1.00 0.00 C ATOM 292 O LYS A 25 2.073 -4.678 -0.303 1.00 0.00 O ATOM 293 CB LYS A 25 0.903 -7.132 1.638 1.00 0.00 C ATOM 294 CG LYS A 25 1.801 -6.336 2.570 1.00 0.00 C ATOM 295 CD LYS A 25 2.501 -7.236 3.574 1.00 0.00 C ATOM 296 CE LYS A 25 3.624 -8.029 2.923 1.00 0.00 C ATOM 297 NZ LYS A 25 3.141 -9.325 2.371 1.00 0.00 N ATOM 0 H LYS A 25 -0.585 -8.103 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.101 -5.513 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.002 -7.417 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.411 -8.054 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.545 -5.794 1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.208 -5.591 3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.904 -6.632 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.778 -7.922 4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.070 -7.437 2.123 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.408 -8.216 3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.846 -10.067 2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.240 -9.581 2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.000 -9.234 1.345 1.00 0.00 H new ATOM 311 N SER A 26 2.476 -6.781 -0.993 1.00 0.00 N ATOM 312 CA SER A 26 3.696 -6.429 -1.711 1.00 0.00 C ATOM 313 C SER A 26 3.466 -5.217 -2.609 1.00 0.00 C ATOM 314 O SER A 26 4.134 -4.192 -2.470 1.00 0.00 O ATOM 315 CB SER A 26 4.180 -7.614 -2.548 1.00 0.00 C ATOM 316 OG SER A 26 4.377 -8.762 -1.742 1.00 0.00 O ATOM 0 H SER A 26 2.231 -7.770 -1.038 1.00 0.00 H new ATOM 0 HA SER A 26 4.461 -6.176 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.451 -7.834 -3.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.113 -7.353 -3.048 1.00 0.00 H new ATOM 0 HG SER A 26 4.685 -9.506 -2.301 1.00 0.00 H new ATOM 322 N TYR A 27 2.517 -5.342 -3.529 1.00 0.00 N ATOM 323 CA TYR A 27 2.200 -4.259 -4.452 1.00 0.00 C ATOM 324 C TYR A 27 2.101 -2.926 -3.716 1.00 0.00 C ATOM 325 O TYR A 27 2.836 -1.984 -4.012 1.00 0.00 O ATOM 326 CB TYR A 27 0.887 -4.550 -5.181 1.00 0.00 C ATOM 327 CG TYR A 27 0.818 -3.950 -6.568 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.191 -2.631 -6.795 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.381 -4.703 -7.651 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.129 -2.079 -8.060 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.317 -4.159 -8.919 1.00 0.00 C ATOM 332 CZ TYR A 27 0.692 -2.847 -9.118 1.00 0.00 C ATOM 333 OH TYR A 27 0.630 -2.301 -10.380 1.00 0.00 O ATOM 0 H TYR A 27 1.953 -6.183 -3.656 1.00 0.00 H new ATOM 0 HA TYR A 27 3.006 -4.191 -5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.753 -5.629 -5.254 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.058 -4.166 -4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.535 -2.027 -5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.086 -5.731 -7.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.421 -1.052 -8.219 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.025 -4.758 -9.750 1.00 0.00 H new ATOM 0 HH TYR A 27 0.303 -2.975 -11.012 1.00 0.00 H new ATOM 343 N LEU A 28 1.187 -2.856 -2.754 1.00 0.00 N ATOM 344 CA LEU A 28 0.991 -1.640 -1.972 1.00 0.00 C ATOM 345 C LEU A 28 2.329 -1.027 -1.574 1.00 0.00 C ATOM 346 O LEU A 28 2.565 0.163 -1.785 1.00 0.00 O ATOM 347 CB LEU A 28 0.163 -1.942 -0.722 1.00 0.00 C ATOM 348 CG LEU A 28 -0.053 -0.772 0.239 1.00 0.00 C ATOM 349 CD1 LEU A 28 -0.968 0.269 -0.385 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.625 -1.266 1.560 1.00 0.00 C ATOM 0 H LEU A 28 0.570 -3.627 -2.497 1.00 0.00 H new ATOM 0 HA LEU A 28 0.454 -0.922 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.813 -2.312 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.649 -2.750 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 28 0.912 -0.305 0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.110 1.094 0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.518 0.645 -1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.933 -0.184 -0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.772 -0.420 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.581 -1.758 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.068 -1.974 2.015 1.00 0.00 H new ATOM 362 N ILE A 29 3.202 -1.847 -0.999 1.00 0.00 N ATOM 363 CA ILE A 29 4.518 -1.386 -0.575 1.00 0.00 C ATOM 364 C ILE A 29 5.217 -0.616 -1.690 1.00 0.00 C ATOM 365 O ILE A 29 5.575 0.550 -1.522 1.00 0.00 O ATOM 366 CB ILE A 29 5.413 -2.561 -0.139 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.743 -3.351 0.987 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.777 -2.053 0.303 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.461 -4.637 1.333 1.00 0.00 C ATOM 0 H ILE A 29 3.022 -2.834 -0.816 1.00 0.00 H new ATOM 0 HA ILE A 29 4.361 -0.724 0.277 1.00 0.00 H new ATOM 0 HB ILE A 29 5.553 -3.226 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.688 -2.724 1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.718 -3.583 0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.398 -2.895 0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.256 -1.530 -0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.656 -1.369 1.143 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.930 -5.144 2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.493 -5.283 0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.478 -4.411 1.654 1.00 0.00 H new ATOM 381 N ILE A 30 5.406 -1.275 -2.828 1.00 0.00 N ATOM 382 CA ILE A 30 6.059 -0.651 -3.972 1.00 0.00 C ATOM 383 C ILE A 30 5.462 0.721 -4.265 1.00 0.00 C ATOM 384 O ILE A 30 6.180 1.665 -4.597 1.00 0.00 O ATOM 385 CB ILE A 30 5.945 -1.528 -5.233 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.556 -2.907 -4.978 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.625 -0.851 -6.413 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.924 -4.010 -5.799 1.00 0.00 C ATOM 0 H ILE A 30 5.116 -2.241 -2.982 1.00 0.00 H new ATOM 0 HA ILE A 30 7.111 -0.539 -3.712 1.00 0.00 H new ATOM 0 HB ILE A 30 4.890 -1.658 -5.473 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.623 -2.869 -5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.456 -3.150 -3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.536 -1.483 -7.296 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.148 0.110 -6.605 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.679 -0.694 -6.184 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.407 -4.959 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.862 -4.076 -5.563 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.047 -3.790 -6.860 1.00 0.00 H new ATOM 400 N HIS A 31 4.143 0.825 -4.139 1.00 0.00 N ATOM 401 CA HIS A 31 3.448 2.084 -4.388 1.00 0.00 C ATOM 402 C HIS A 31 3.752 3.099 -3.290 1.00 0.00 C ATOM 403 O HIS A 31 4.009 4.270 -3.569 1.00 0.00 O ATOM 404 CB HIS A 31 1.940 1.849 -4.478 1.00 0.00 C ATOM 405 CG HIS A 31 1.135 3.112 -4.456 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.895 3.870 -5.582 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.511 3.747 -3.437 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.160 4.919 -5.256 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.087 4.867 -3.959 1.00 0.00 N ATOM 0 H HIS A 31 3.534 0.054 -3.866 1.00 0.00 H new ATOM 0 HA HIS A 31 3.803 2.485 -5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.720 1.303 -5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.629 1.215 -3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.488 3.431 -2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.181 5.688 -5.934 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.633 5.548 -3.432 1.00 0.00 H new ATOM 417 N MET A 32 3.721 2.641 -2.043 1.00 0.00 N ATOM 418 CA MET A 32 3.993 3.510 -0.904 1.00 0.00 C ATOM 419 C MET A 32 5.297 4.276 -1.105 1.00 0.00 C ATOM 420 O MET A 32 5.481 5.362 -0.553 1.00 0.00 O ATOM 421 CB MET A 32 4.064 2.689 0.385 1.00 0.00 C ATOM 422 CG MET A 32 2.722 2.539 1.084 1.00 0.00 C ATOM 423 SD MET A 32 2.395 3.872 2.254 1.00 0.00 S ATOM 424 CE MET A 32 1.391 4.964 1.250 1.00 0.00 C ATOM 0 H MET A 32 3.510 1.674 -1.796 1.00 0.00 H new ATOM 0 HA MET A 32 3.178 4.229 -0.824 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.457 1.699 0.154 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.770 3.161 1.068 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.929 2.514 0.337 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.695 1.585 1.610 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.836 5.959 1.238 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.340 4.578 0.232 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.386 5.021 1.668 1.00 0.00 H new ATOM 434 N ARG A 33 6.199 3.704 -1.896 1.00 0.00 N ATOM 435 CA ARG A 33 7.485 4.333 -2.168 1.00 0.00 C ATOM 436 C ARG A 33 7.296 5.736 -2.738 1.00 0.00 C ATOM 437 O ARG A 33 8.072 6.647 -2.449 1.00 0.00 O ATOM 438 CB ARG A 33 8.298 3.480 -3.143 1.00 0.00 C ATOM 439 CG ARG A 33 8.717 2.135 -2.573 1.00 0.00 C ATOM 440 CD ARG A 33 9.633 1.386 -3.528 1.00 0.00 C ATOM 441 NE ARG A 33 10.849 2.139 -3.824 1.00 0.00 N ATOM 442 CZ ARG A 33 10.927 3.066 -4.773 1.00 0.00 C ATOM 443 NH1 ARG A 33 9.865 3.351 -5.514 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.068 3.709 -4.982 1.00 0.00 N ATOM 0 H ARG A 33 6.062 2.806 -2.360 1.00 0.00 H new ATOM 0 HA ARG A 33 8.028 4.413 -1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.710 3.315 -4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.189 4.033 -3.440 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.226 2.285 -1.621 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.831 1.533 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.900 0.423 -3.093 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.099 1.180 -4.456 1.00 0.00 H new ATOM 0 HE ARG A 33 11.684 1.943 -3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.986 2.858 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.927 4.063 -6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.887 3.492 -4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.126 4.420 -5.711 1.00 0.00 H new ATOM 458 N THR A 34 6.257 5.903 -3.552 1.00 0.00 N ATOM 459 CA THR A 34 5.966 7.193 -4.164 1.00 0.00 C ATOM 460 C THR A 34 5.533 8.213 -3.118 1.00 0.00 C ATOM 461 O THR A 34 5.900 9.386 -3.190 1.00 0.00 O ATOM 462 CB THR A 34 4.864 7.071 -5.233 1.00 0.00 C ATOM 463 OG1 THR A 34 3.648 6.609 -4.633 1.00 0.00 O ATOM 464 CG2 THR A 34 5.285 6.114 -6.338 1.00 0.00 C ATOM 0 H THR A 34 5.604 5.161 -3.802 1.00 0.00 H new ATOM 0 HA THR A 34 6.887 7.533 -4.639 1.00 0.00 H new ATOM 0 HB THR A 34 4.702 8.056 -5.670 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.711 5.646 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.491 6.044 -7.081 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.194 6.483 -6.812 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.472 5.128 -5.913 1.00 0.00 H new ATOM 472 N HIS A 35 4.750 7.759 -2.144 1.00 0.00 N ATOM 473 CA HIS A 35 4.267 8.633 -1.081 1.00 0.00 C ATOM 474 C HIS A 35 5.280 8.714 0.058 1.00 0.00 C ATOM 475 O HIS A 35 4.928 8.557 1.227 1.00 0.00 O ATOM 476 CB HIS A 35 2.924 8.132 -0.549 1.00 0.00 C ATOM 477 CG HIS A 35 1.807 8.247 -1.540 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.610 9.363 -2.326 1.00 0.00 N ATOM 479 CD2 HIS A 35 0.825 7.377 -1.872 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.554 9.175 -3.097 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.059 7.977 -2.841 1.00 0.00 N ATOM 0 H HIS A 35 4.437 6.791 -2.069 1.00 0.00 H new ATOM 0 HA HIS A 35 4.134 9.631 -1.498 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.027 7.089 -0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.664 8.696 0.347 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.672 6.394 -1.453 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.162 9.881 -3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.759 7.565 -3.290 1.00 0.00 H new