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 100:sc= 0.59 USER MOD Set 1.2: A 18 CYS SG : rot -108:sc= -1.41 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.61 K(o=-4.6,f=-9.5!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.18 K(o=-4.6,f=-6.5) 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 -109:sc= -0.271 (180deg=-3.69!) USER MOD Single : A 34 THR OG1 : rot 5:sc= 0.683 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.720 -3.447 1.909 1.00 0.00 N ATOM 135 CA TYR A 13 -4.661 -2.529 1.509 1.00 0.00 C ATOM 136 C TYR A 13 -5.215 -1.401 0.645 1.00 0.00 C ATOM 137 O TYR A 13 -5.322 -1.532 -0.574 1.00 0.00 O ATOM 138 CB TYR A 13 -3.567 -3.280 0.748 1.00 0.00 C ATOM 139 CG TYR A 13 -3.249 -4.639 1.328 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.407 -4.768 2.426 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.791 -5.795 0.779 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.113 -6.008 2.959 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.504 -7.039 1.307 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.665 -7.141 2.396 1.00 0.00 C ATOM 145 OH TYR A 13 -2.376 -8.378 2.925 1.00 0.00 O ATOM 0 HA TYR A 13 -4.233 -2.093 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.876 -3.401 -0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.660 -2.676 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.975 -3.883 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.448 -5.720 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.455 -6.091 3.811 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.935 -7.927 0.869 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.845 -9.070 2.414 1.00 0.00 H new ATOM 155 N GLY A 14 -5.566 -0.290 1.286 1.00 0.00 N ATOM 156 CA GLY A 14 -6.105 0.846 0.562 1.00 0.00 C ATOM 157 C GLY A 14 -5.359 2.131 0.862 1.00 0.00 C ATOM 158 O GLY A 14 -5.715 2.863 1.786 1.00 0.00 O ATOM 0 H GLY A 14 -5.487 -0.157 2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.061 0.645 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.157 0.971 0.819 1.00 0.00 H new ATOM 162 N CYS A 15 -4.320 2.407 0.080 1.00 0.00 N ATOM 163 CA CYS A 15 -3.520 3.611 0.267 1.00 0.00 C ATOM 164 C CYS A 15 -4.411 4.816 0.557 1.00 0.00 C ATOM 165 O CYS A 15 -5.448 5.002 -0.080 1.00 0.00 O ATOM 166 CB CYS A 15 -2.667 3.880 -0.974 1.00 0.00 C ATOM 167 SG CYS A 15 -2.040 5.586 -1.089 1.00 0.00 S ATOM 0 H CYS A 15 -4.013 1.812 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.864 3.452 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.821 3.192 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.259 3.661 -1.863 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.801 5.620 -0.697 1.00 0.00 H new ATOM 172 N SER A 16 -3.998 5.632 1.521 1.00 0.00 N ATOM 173 CA SER A 16 -4.759 6.818 1.898 1.00 0.00 C ATOM 174 C SER A 16 -4.142 8.075 1.292 1.00 0.00 C ATOM 175 O SER A 16 -4.836 9.060 1.041 1.00 0.00 O ATOM 176 CB SER A 16 -4.819 6.949 3.421 1.00 0.00 C ATOM 177 OG SER A 16 -5.742 7.951 3.810 1.00 0.00 O ATOM 0 H SER A 16 -3.140 5.494 2.056 1.00 0.00 H new ATOM 0 HA SER A 16 -5.772 6.708 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.107 5.994 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.829 7.192 3.808 1.00 0.00 H new ATOM 0 HG SER A 16 -5.763 8.014 4.788 1.00 0.00 H new ATOM 183 N GLU A 17 -2.834 8.032 1.060 1.00 0.00 N ATOM 184 CA GLU A 17 -2.123 9.167 0.485 1.00 0.00 C ATOM 185 C GLU A 17 -2.852 9.698 -0.746 1.00 0.00 C ATOM 186 O GLU A 17 -3.016 10.907 -0.911 1.00 0.00 O ATOM 187 CB GLU A 17 -0.694 8.767 0.112 1.00 0.00 C ATOM 188 CG GLU A 17 0.291 8.885 1.262 1.00 0.00 C ATOM 189 CD GLU A 17 -0.286 8.398 2.577 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.734 7.233 2.632 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.290 9.181 3.550 1.00 0.00 O ATOM 0 H GLU A 17 -2.246 7.224 1.261 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.087 9.958 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.696 7.739 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.354 9.394 -0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.187 8.311 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.598 9.926 1.367 1.00 0.00 H new ATOM 198 N CYS A 18 -3.286 8.786 -1.609 1.00 0.00 N ATOM 199 CA CYS A 18 -3.997 9.160 -2.826 1.00 0.00 C ATOM 200 C CYS A 18 -5.291 8.364 -2.967 1.00 0.00 C ATOM 201 O CYS A 18 -6.322 8.902 -3.368 1.00 0.00 O ATOM 202 CB CYS A 18 -3.109 8.931 -4.050 1.00 0.00 C ATOM 203 SG CYS A 18 -2.997 7.190 -4.573 1.00 0.00 S ATOM 0 H CYS A 18 -3.158 7.781 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.248 10.219 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.493 9.524 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.106 9.299 -3.832 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.820 6.723 -4.278 1.00 0.00 H new ATOM 208 N GLY A 19 -5.228 7.078 -2.633 1.00 0.00 N ATOM 209 CA GLY A 19 -6.401 6.229 -2.729 1.00 0.00 C ATOM 210 C GLY A 19 -6.180 5.037 -3.639 1.00 0.00 C ATOM 211 O GLY A 19 -7.115 4.551 -4.276 1.00 0.00 O ATOM 0 H GLY A 19 -4.386 6.610 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.674 5.877 -1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.241 6.816 -3.101 1.00 0.00 H new ATOM 215 N LYS A 20 -4.940 4.564 -3.703 1.00 0.00 N ATOM 216 CA LYS A 20 -4.598 3.422 -4.542 1.00 0.00 C ATOM 217 C LYS A 20 -4.744 2.116 -3.768 1.00 0.00 C ATOM 218 O LYS A 20 -3.969 1.835 -2.854 1.00 0.00 O ATOM 219 CB LYS A 20 -3.168 3.559 -5.067 1.00 0.00 C ATOM 220 CG LYS A 20 -2.947 2.890 -6.413 1.00 0.00 C ATOM 221 CD LYS A 20 -3.550 3.703 -7.546 1.00 0.00 C ATOM 222 CE LYS A 20 -3.840 2.836 -8.762 1.00 0.00 C ATOM 223 NZ LYS A 20 -5.160 2.156 -8.656 1.00 0.00 N ATOM 0 H LYS A 20 -4.154 4.955 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.288 3.403 -5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.921 4.617 -5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.480 3.128 -4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.878 2.761 -6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.390 1.894 -6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.472 4.175 -7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.866 4.505 -7.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.820 3.453 -9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.054 2.089 -8.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.320 1.575 -9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.170 1.548 -7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.913 2.869 -8.578 1.00 0.00 H new ATOM 237 N ALA A 21 -5.740 1.320 -4.142 1.00 0.00 N ATOM 238 CA ALA A 21 -5.984 0.041 -3.485 1.00 0.00 C ATOM 239 C ALA A 21 -5.255 -1.091 -4.200 1.00 0.00 C ATOM 240 O ALA A 21 -4.893 -0.969 -5.370 1.00 0.00 O ATOM 241 CB ALA A 21 -7.477 -0.245 -3.426 1.00 0.00 C ATOM 0 H ALA A 21 -6.391 1.538 -4.896 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.596 0.103 -2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.645 -1.203 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.977 0.544 -2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.881 -0.282 -4.438 1.00 0.00 H new ATOM 247 N PHE A 22 -5.042 -2.193 -3.489 1.00 0.00 N ATOM 248 CA PHE A 22 -4.354 -3.348 -4.055 1.00 0.00 C ATOM 249 C PHE A 22 -4.880 -4.646 -3.449 1.00 0.00 C ATOM 250 O PHE A 22 -5.816 -4.635 -2.650 1.00 0.00 O ATOM 251 CB PHE A 22 -2.846 -3.236 -3.820 1.00 0.00 C ATOM 252 CG PHE A 22 -2.247 -1.971 -4.366 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.341 -0.783 -3.660 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.589 -1.971 -5.585 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.790 0.382 -4.160 1.00 0.00 C ATOM 256 CE2 PHE A 22 -1.035 -0.810 -6.090 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.137 0.369 -5.376 1.00 0.00 C ATOM 0 H PHE A 22 -5.336 -2.311 -2.519 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.547 -3.364 -5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.648 -3.290 -2.749 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.350 -4.091 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.851 -0.767 -2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.508 -2.889 -6.148 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.870 1.302 -3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.523 -0.824 -7.041 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.707 1.278 -5.769 1.00 0.00 H new ATOM 267 N SER A 23 -4.271 -5.762 -3.837 1.00 0.00 N ATOM 268 CA SER A 23 -4.680 -7.069 -3.336 1.00 0.00 C ATOM 269 C SER A 23 -3.658 -7.614 -2.343 1.00 0.00 C ATOM 270 O SER A 23 -4.018 -8.201 -1.323 1.00 0.00 O ATOM 271 CB SER A 23 -4.855 -8.051 -4.495 1.00 0.00 C ATOM 272 OG SER A 23 -5.820 -7.581 -5.421 1.00 0.00 O ATOM 0 H SER A 23 -3.493 -5.787 -4.496 1.00 0.00 H new ATOM 0 HA SER A 23 -5.634 -6.951 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.900 -8.195 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.160 -9.023 -4.109 1.00 0.00 H new ATOM 0 HG SER A 23 -5.912 -8.226 -6.153 1.00 0.00 H new ATOM 278 N SER A 24 -2.380 -7.415 -2.650 1.00 0.00 N ATOM 279 CA SER A 24 -1.304 -7.890 -1.787 1.00 0.00 C ATOM 280 C SER A 24 -0.639 -6.726 -1.058 1.00 0.00 C ATOM 281 O SER A 24 -0.756 -5.571 -1.469 1.00 0.00 O ATOM 282 CB SER A 24 -0.263 -8.654 -2.608 1.00 0.00 C ATOM 283 OG SER A 24 -0.865 -9.706 -3.342 1.00 0.00 O ATOM 0 H SER A 24 -2.064 -6.929 -3.489 1.00 0.00 H new ATOM 0 HA SER A 24 -1.736 -8.562 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.239 -7.970 -3.292 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.501 -9.060 -1.945 1.00 0.00 H new ATOM 0 HG SER A 24 -0.179 -10.178 -3.860 1.00 0.00 H new ATOM 289 N LYS A 25 0.060 -7.038 0.027 1.00 0.00 N ATOM 290 CA LYS A 25 0.746 -6.021 0.815 1.00 0.00 C ATOM 291 C LYS A 25 1.986 -5.513 0.087 1.00 0.00 C ATOM 292 O LYS A 25 2.336 -4.337 0.183 1.00 0.00 O ATOM 293 CB LYS A 25 1.141 -6.586 2.182 1.00 0.00 C ATOM 294 CG LYS A 25 1.857 -5.583 3.070 1.00 0.00 C ATOM 295 CD LYS A 25 3.359 -5.608 2.841 1.00 0.00 C ATOM 296 CE LYS A 25 4.047 -6.605 3.760 1.00 0.00 C ATOM 297 NZ LYS A 25 5.489 -6.283 3.948 1.00 0.00 N ATOM 0 H LYS A 25 0.167 -7.988 0.382 1.00 0.00 H new ATOM 0 HA LYS A 25 0.061 -5.185 0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.245 -6.937 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.785 -7.453 2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.474 -4.582 2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.644 -5.804 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.565 -5.867 1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.770 -4.613 3.009 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.547 -6.611 4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.950 -7.608 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.922 -6.986 4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.972 -6.302 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.581 -5.336 4.368 1.00 0.00 H new ATOM 311 N SER A 26 2.646 -6.407 -0.643 1.00 0.00 N ATOM 312 CA SER A 26 3.849 -6.049 -1.386 1.00 0.00 C ATOM 313 C SER A 26 3.521 -5.074 -2.513 1.00 0.00 C ATOM 314 O SER A 26 4.278 -4.140 -2.781 1.00 0.00 O ATOM 315 CB SER A 26 4.512 -7.303 -1.959 1.00 0.00 C ATOM 316 OG SER A 26 5.074 -8.098 -0.930 1.00 0.00 O ATOM 0 H SER A 26 2.368 -7.384 -0.736 1.00 0.00 H new ATOM 0 HA SER A 26 4.540 -5.563 -0.698 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.776 -7.886 -2.513 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.290 -7.016 -2.667 1.00 0.00 H new ATOM 0 HG SER A 26 5.490 -8.894 -1.322 1.00 0.00 H new ATOM 322 N TYR A 27 2.388 -5.297 -3.169 1.00 0.00 N ATOM 323 CA TYR A 27 1.959 -4.440 -4.268 1.00 0.00 C ATOM 324 C TYR A 27 1.785 -2.999 -3.799 1.00 0.00 C ATOM 325 O TYR A 27 2.248 -2.061 -4.450 1.00 0.00 O ATOM 326 CB TYR A 27 0.649 -4.957 -4.864 1.00 0.00 C ATOM 327 CG TYR A 27 0.841 -6.030 -5.911 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.754 -5.864 -6.945 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.109 -7.210 -5.866 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.933 -6.842 -7.904 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.282 -8.194 -6.821 1.00 0.00 C ATOM 332 CZ TYR A 27 1.194 -8.005 -7.838 1.00 0.00 C ATOM 333 OH TYR A 27 1.370 -8.983 -8.790 1.00 0.00 O ATOM 0 H TYR A 27 1.750 -6.064 -2.959 1.00 0.00 H new ATOM 0 HA TYR A 27 2.732 -4.462 -5.036 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.026 -5.352 -4.062 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.107 -4.122 -5.307 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.334 -4.955 -7.000 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.607 -7.361 -5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.647 -6.697 -8.701 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.294 -9.106 -6.771 1.00 0.00 H new ATOM 0 HH TYR A 27 0.774 -9.737 -8.598 1.00 0.00 H new ATOM 343 N LEU A 28 1.114 -2.829 -2.665 1.00 0.00 N ATOM 344 CA LEU A 28 0.878 -1.503 -2.107 1.00 0.00 C ATOM 345 C LEU A 28 2.192 -0.751 -1.915 1.00 0.00 C ATOM 346 O LEU A 28 2.321 0.405 -2.318 1.00 0.00 O ATOM 347 CB LEU A 28 0.141 -1.614 -0.771 1.00 0.00 C ATOM 348 CG LEU A 28 -0.016 -0.314 0.019 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.080 0.569 -0.614 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.362 -0.611 1.471 1.00 0.00 C ATOM 0 H LEU A 28 0.724 -3.594 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 28 0.260 -0.945 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.851 -2.023 -0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.669 -2.334 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 28 0.933 0.221 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.178 1.490 -0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.792 0.810 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.034 0.042 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.470 0.325 2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.298 -1.167 1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.434 -1.204 1.921 1.00 0.00 H new ATOM 362 N ILE A 29 3.163 -1.416 -1.299 1.00 0.00 N ATOM 363 CA ILE A 29 4.467 -0.812 -1.057 1.00 0.00 C ATOM 364 C ILE A 29 5.020 -0.170 -2.325 1.00 0.00 C ATOM 365 O ILE A 29 5.298 1.029 -2.355 1.00 0.00 O ATOM 366 CB ILE A 29 5.480 -1.849 -0.537 1.00 0.00 C ATOM 367 CG1 ILE A 29 5.017 -2.418 0.806 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.860 -1.221 -0.404 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.609 -3.772 1.125 1.00 0.00 C ATOM 0 H ILE A 29 3.071 -2.373 -0.958 1.00 0.00 H new ATOM 0 HA ILE A 29 4.322 -0.044 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 29 5.541 -2.667 -1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.283 -1.719 1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.930 -2.498 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.565 -1.966 -0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.190 -0.859 -1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.814 -0.387 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.237 -4.113 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.322 -4.486 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.696 -3.695 1.162 1.00 0.00 H new ATOM 381 N ILE A 30 5.174 -0.976 -3.370 1.00 0.00 N ATOM 382 CA ILE A 30 5.690 -0.486 -4.642 1.00 0.00 C ATOM 383 C ILE A 30 5.016 0.823 -5.042 1.00 0.00 C ATOM 384 O ILE A 30 5.576 1.617 -5.797 1.00 0.00 O ATOM 385 CB ILE A 30 5.489 -1.518 -5.767 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.263 -2.801 -5.456 1.00 0.00 C ATOM 387 CG2 ILE A 30 5.927 -0.938 -7.103 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.926 -3.949 -6.381 1.00 0.00 C ATOM 0 H ILE A 30 4.949 -1.971 -3.361 1.00 0.00 H new ATOM 0 HA ILE A 30 6.758 -0.315 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 30 4.429 -1.763 -5.831 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.332 -2.596 -5.520 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.056 -3.100 -4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.779 -1.680 -7.888 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.335 -0.050 -7.326 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.982 -0.668 -7.054 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.512 -4.825 -6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.864 -4.182 -6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.159 -3.669 -7.408 1.00 0.00 H new ATOM 400 N HIS A 31 3.809 1.041 -4.528 1.00 0.00 N ATOM 401 CA HIS A 31 3.058 2.255 -4.829 1.00 0.00 C ATOM 402 C HIS A 31 3.331 3.335 -3.787 1.00 0.00 C ATOM 403 O HIS A 31 3.455 4.513 -4.118 1.00 0.00 O ATOM 404 CB HIS A 31 1.561 1.952 -4.888 1.00 0.00 C ATOM 405 CG HIS A 31 0.702 3.179 -4.895 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.511 3.958 -6.017 1.00 0.00 N ATOM 407 CD2 HIS A 31 -0.021 3.759 -3.909 1.00 0.00 C ATOM 408 CE1 HIS A 31 -0.290 4.965 -5.720 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.628 4.867 -4.447 1.00 0.00 N ATOM 0 H HIS A 31 3.331 0.393 -3.902 1.00 0.00 H new ATOM 0 HA HIS A 31 3.384 2.623 -5.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.352 1.367 -5.784 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.290 1.333 -4.033 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.924 3.784 -6.933 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.105 3.415 -2.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.614 5.737 -6.402 1.00 0.00 H new ATOM 417 N MET A 32 3.422 2.924 -2.526 1.00 0.00 N ATOM 418 CA MET A 32 3.680 3.857 -1.436 1.00 0.00 C ATOM 419 C MET A 32 5.128 4.336 -1.461 1.00 0.00 C ATOM 420 O MET A 32 5.471 5.339 -0.835 1.00 0.00 O ATOM 421 CB MET A 32 3.371 3.199 -0.089 1.00 0.00 C ATOM 422 CG MET A 32 1.892 2.930 0.130 1.00 0.00 C ATOM 423 SD MET A 32 0.895 4.430 0.064 1.00 0.00 S ATOM 424 CE MET A 32 0.981 4.970 1.770 1.00 0.00 C ATOM 0 H MET A 32 3.321 1.952 -2.234 1.00 0.00 H new ATOM 0 HA MET A 32 3.028 4.721 -1.568 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.917 2.258 -0.020 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.738 3.841 0.712 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.538 2.230 -0.627 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.754 2.449 1.098 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.012 4.824 2.247 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.737 4.388 2.298 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.247 6.026 1.804 1.00 0.00 H new ATOM 434 N ARG A 33 5.973 3.612 -2.188 1.00 0.00 N ATOM 435 CA ARG A 33 7.385 3.963 -2.293 1.00 0.00 C ATOM 436 C ARG A 33 7.554 5.385 -2.818 1.00 0.00 C ATOM 437 O ARG A 33 8.515 6.075 -2.476 1.00 0.00 O ATOM 438 CB ARG A 33 8.109 2.978 -3.212 1.00 0.00 C ATOM 439 CG ARG A 33 7.946 3.292 -4.691 1.00 0.00 C ATOM 440 CD ARG A 33 8.769 2.349 -5.555 1.00 0.00 C ATOM 441 NE ARG A 33 8.661 2.674 -6.975 1.00 0.00 N ATOM 442 CZ ARG A 33 9.518 2.244 -7.894 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.541 1.476 -7.544 1.00 0.00 N ATOM 444 NH2 ARG A 33 9.353 2.582 -9.166 1.00 0.00 N ATOM 0 H ARG A 33 5.705 2.779 -2.713 1.00 0.00 H new ATOM 0 HA ARG A 33 7.823 3.909 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.171 2.976 -2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.735 1.972 -3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.894 3.215 -4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.251 4.321 -4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.814 2.397 -5.250 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.437 1.324 -5.391 1.00 0.00 H new ATOM 0 HE ARG A 33 7.885 3.263 -7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.671 1.214 -6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.198 1.147 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.567 3.173 -9.439 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.012 2.251 -9.871 1.00 0.00 H new ATOM 458 N THR A 34 6.614 5.818 -3.653 1.00 0.00 N ATOM 459 CA THR A 34 6.660 7.157 -4.227 1.00 0.00 C ATOM 460 C THR A 34 5.920 8.158 -3.347 1.00 0.00 C ATOM 461 O THR A 34 6.010 9.368 -3.557 1.00 0.00 O ATOM 462 CB THR A 34 6.048 7.183 -5.641 1.00 0.00 C ATOM 463 OG1 THR A 34 5.863 8.536 -6.070 1.00 0.00 O ATOM 464 CG2 THR A 34 4.715 6.450 -5.667 1.00 0.00 C ATOM 0 H THR A 34 5.812 5.261 -3.947 1.00 0.00 H new ATOM 0 HA THR A 34 7.711 7.439 -4.288 1.00 0.00 H new ATOM 0 HB THR A 34 6.735 6.678 -6.320 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.239 9.146 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.302 6.482 -6.675 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.864 5.412 -5.368 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.022 6.930 -4.976 1.00 0.00 H new ATOM 472 N HIS A 35 5.190 7.646 -2.362 1.00 0.00 N ATOM 473 CA HIS A 35 4.436 8.497 -1.448 1.00 0.00 C ATOM 474 C HIS A 35 5.301 8.928 -0.268 1.00 0.00 C ATOM 475 O HIS A 35 5.334 10.105 0.093 1.00 0.00 O ATOM 476 CB HIS A 35 3.193 7.763 -0.943 1.00 0.00 C ATOM 477 CG HIS A 35 2.010 7.893 -1.852 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.582 9.101 -2.362 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.163 6.958 -2.343 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.523 8.903 -3.127 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.248 7.611 -3.132 1.00 0.00 N ATOM 0 H HIS A 35 5.104 6.647 -2.176 1.00 0.00 H new ATOM 0 HA HIS A 35 4.126 9.389 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.431 6.707 -0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.928 8.149 0.042 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.015 10.006 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.200 5.896 -2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.025 9.668 -3.658 1.00 0.00 H new