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 63:sc= 1.71 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= 0.421 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.986 K(o=-1.3,f=-1.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.42! C(o=-1.3!,f=-5.7!) USER MOD Set 2.1: A 24 SER OG : rot -82:sc= 0.214 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.00231 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+ -174:sc= 0 (180deg=-0.0323) USER MOD Single : A 23 SER OG : rot -76:sc= -0.106 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= 0.0044 (180deg=-0.522) 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 -55:sc= 0.974 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.811 -3.519 1.474 1.00 0.00 N ATOM 135 CA TYR A 13 -4.736 -2.910 0.700 1.00 0.00 C ATOM 136 C TYR A 13 -5.220 -1.647 -0.005 1.00 0.00 C ATOM 137 O TYR A 13 -5.533 -1.667 -1.194 1.00 0.00 O ATOM 138 CB TYR A 13 -4.192 -3.904 -0.327 1.00 0.00 C ATOM 139 CG TYR A 13 -4.160 -5.332 0.170 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.103 -5.797 0.942 1.00 0.00 C ATOM 141 CD2 TYR A 13 -5.190 -6.216 -0.131 1.00 0.00 C ATOM 142 CE1 TYR A 13 -3.069 -7.100 1.397 1.00 0.00 C ATOM 143 CE2 TYR A 13 -5.166 -7.521 0.322 1.00 0.00 C ATOM 144 CZ TYR A 13 -4.103 -7.958 1.085 1.00 0.00 C ATOM 145 OH TYR A 13 -4.075 -9.257 1.538 1.00 0.00 O ATOM 0 HA TYR A 13 -3.937 -2.636 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.805 -3.855 -1.227 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.183 -3.604 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.293 -5.127 1.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.023 -5.877 -0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.238 -7.445 1.994 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.975 -8.195 0.080 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.878 -9.728 1.231 1.00 0.00 H new ATOM 155 N GLY A 14 -5.278 -0.546 0.739 1.00 0.00 N ATOM 156 CA GLY A 14 -5.724 0.712 0.170 1.00 0.00 C ATOM 157 C GLY A 14 -4.869 1.883 0.611 1.00 0.00 C ATOM 158 O GLY A 14 -4.879 2.263 1.782 1.00 0.00 O ATOM 0 H GLY A 14 -5.024 -0.503 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.706 0.642 -0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.759 0.892 0.461 1.00 0.00 H new ATOM 162 N CYS A 15 -4.125 2.457 -0.329 1.00 0.00 N ATOM 163 CA CYS A 15 -3.258 3.591 -0.032 1.00 0.00 C ATOM 164 C CYS A 15 -4.054 4.738 0.585 1.00 0.00 C ATOM 165 O CYS A 15 -4.847 5.391 -0.093 1.00 0.00 O ATOM 166 CB CYS A 15 -2.556 4.070 -1.305 1.00 0.00 C ATOM 167 SG CYS A 15 -1.395 5.448 -1.039 1.00 0.00 S ATOM 0 H CYS A 15 -4.105 2.155 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.508 3.264 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.015 3.233 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.310 4.379 -2.029 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.437 5.062 -0.249 1.00 0.00 H new ATOM 172 N SER A 16 -3.836 4.976 1.874 1.00 0.00 N ATOM 173 CA SER A 16 -4.535 6.040 2.584 1.00 0.00 C ATOM 174 C SER A 16 -3.828 7.378 2.388 1.00 0.00 C ATOM 175 O SER A 16 -3.691 8.162 3.326 1.00 0.00 O ATOM 176 CB SER A 16 -4.627 5.713 4.075 1.00 0.00 C ATOM 177 OG SER A 16 -5.731 6.369 4.674 1.00 0.00 O ATOM 0 H SER A 16 -3.180 4.446 2.448 1.00 0.00 H new ATOM 0 HA SER A 16 -5.542 6.116 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.724 4.636 4.209 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.706 6.015 4.574 1.00 0.00 H new ATOM 0 HG SER A 16 -5.769 6.142 5.627 1.00 0.00 H new ATOM 183 N GLU A 17 -3.383 7.632 1.161 1.00 0.00 N ATOM 184 CA GLU A 17 -2.690 8.874 0.842 1.00 0.00 C ATOM 185 C GLU A 17 -3.253 9.500 -0.431 1.00 0.00 C ATOM 186 O GLU A 17 -3.456 10.712 -0.504 1.00 0.00 O ATOM 187 CB GLU A 17 -1.190 8.620 0.678 1.00 0.00 C ATOM 188 CG GLU A 17 -0.326 9.810 1.059 1.00 0.00 C ATOM 189 CD GLU A 17 1.149 9.565 0.806 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.515 8.412 0.500 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.936 10.529 0.914 1.00 0.00 O ATOM 0 H GLU A 17 -3.490 6.994 0.372 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.845 9.569 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.906 7.764 1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.987 8.351 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.648 10.684 0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.476 10.041 2.114 1.00 0.00 H new ATOM 198 N CYS A 18 -3.502 8.664 -1.434 1.00 0.00 N ATOM 199 CA CYS A 18 -4.040 9.132 -2.705 1.00 0.00 C ATOM 200 C CYS A 18 -5.382 8.470 -3.005 1.00 0.00 C ATOM 201 O CYS A 18 -6.347 9.138 -3.375 1.00 0.00 O ATOM 202 CB CYS A 18 -3.053 8.845 -3.838 1.00 0.00 C ATOM 203 SG CYS A 18 -2.733 7.073 -4.114 1.00 0.00 S ATOM 0 H CYS A 18 -3.339 7.658 -1.390 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.194 10.208 -2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.437 9.282 -4.760 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.109 9.344 -3.618 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.267 6.541 -3.023 1.00 0.00 H new ATOM 208 N GLY A 19 -5.435 7.152 -2.842 1.00 0.00 N ATOM 209 CA GLY A 19 -6.662 6.421 -3.100 1.00 0.00 C ATOM 210 C GLY A 19 -6.467 5.295 -4.096 1.00 0.00 C ATOM 211 O GLY A 19 -7.292 5.095 -4.988 1.00 0.00 O ATOM 0 H GLY A 19 -4.650 6.577 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.041 6.012 -2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.419 7.109 -3.477 1.00 0.00 H new ATOM 215 N LYS A 20 -5.373 4.556 -3.946 1.00 0.00 N ATOM 216 CA LYS A 20 -5.072 3.444 -4.839 1.00 0.00 C ATOM 217 C LYS A 20 -4.948 2.138 -4.060 1.00 0.00 C ATOM 218 O LYS A 20 -4.113 2.016 -3.164 1.00 0.00 O ATOM 219 CB LYS A 20 -3.776 3.717 -5.607 1.00 0.00 C ATOM 220 CG LYS A 20 -3.971 4.584 -6.839 1.00 0.00 C ATOM 221 CD LYS A 20 -2.643 4.937 -7.487 1.00 0.00 C ATOM 222 CE LYS A 20 -2.829 5.905 -8.646 1.00 0.00 C ATOM 223 NZ LYS A 20 -3.567 5.279 -9.778 1.00 0.00 N ATOM 0 H LYS A 20 -4.680 4.708 -3.213 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.894 3.347 -5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.064 4.203 -4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.334 2.767 -5.908 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.600 4.060 -7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.497 5.498 -6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.981 5.381 -6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.158 4.028 -7.844 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.372 6.785 -8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.854 6.248 -8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.585 5.934 -10.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.091 4.398 -10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.541 5.067 -9.482 1.00 0.00 H new ATOM 237 N ALA A 21 -5.783 1.165 -4.409 1.00 0.00 N ATOM 238 CA ALA A 21 -5.764 -0.132 -3.744 1.00 0.00 C ATOM 239 C ALA A 21 -4.930 -1.139 -4.529 1.00 0.00 C ATOM 240 O ALA A 21 -4.519 -0.873 -5.659 1.00 0.00 O ATOM 241 CB ALA A 21 -7.182 -0.650 -3.558 1.00 0.00 C ATOM 0 H ALA A 21 -6.481 1.250 -5.148 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.304 -0.004 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.153 -1.619 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.750 0.054 -2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.661 -0.756 -4.531 1.00 0.00 H new ATOM 247 N PHE A 22 -4.682 -2.295 -3.923 1.00 0.00 N ATOM 248 CA PHE A 22 -3.895 -3.342 -4.565 1.00 0.00 C ATOM 249 C PHE A 22 -4.426 -4.724 -4.198 1.00 0.00 C ATOM 250 O PHE A 22 -5.366 -4.852 -3.415 1.00 0.00 O ATOM 251 CB PHE A 22 -2.424 -3.224 -4.160 1.00 0.00 C ATOM 252 CG PHE A 22 -1.809 -1.900 -4.514 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.092 -0.768 -3.766 1.00 0.00 C ATOM 254 CD2 PHE A 22 -0.949 -1.787 -5.594 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.527 0.452 -4.088 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.381 -0.569 -5.921 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.672 0.551 -5.167 1.00 0.00 C ATOM 0 H PHE A 22 -5.015 -2.531 -2.988 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.979 -3.215 -5.644 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.338 -3.380 -3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.857 -4.020 -4.644 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.762 -0.840 -2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.719 -2.660 -6.187 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.754 1.326 -3.496 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.289 -0.494 -6.765 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.231 1.503 -5.421 1.00 0.00 H new ATOM 267 N SER A 23 -3.815 -5.757 -4.771 1.00 0.00 N ATOM 268 CA SER A 23 -4.229 -7.131 -4.508 1.00 0.00 C ATOM 269 C SER A 23 -3.613 -7.645 -3.211 1.00 0.00 C ATOM 270 O SER A 23 -4.281 -8.297 -2.409 1.00 0.00 O ATOM 271 CB SER A 23 -3.825 -8.038 -5.672 1.00 0.00 C ATOM 272 OG SER A 23 -2.419 -8.204 -5.727 1.00 0.00 O ATOM 0 H SER A 23 -3.033 -5.669 -5.419 1.00 0.00 H new ATOM 0 HA SER A 23 -5.314 -7.145 -4.405 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.305 -9.011 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.181 -7.611 -6.610 1.00 0.00 H new ATOM 0 HG SER A 23 -2.009 -7.398 -6.104 1.00 0.00 H new ATOM 278 N SER A 24 -2.333 -7.345 -3.011 1.00 0.00 N ATOM 279 CA SER A 24 -1.624 -7.780 -1.813 1.00 0.00 C ATOM 280 C SER A 24 -0.892 -6.611 -1.161 1.00 0.00 C ATOM 281 O SER A 24 -0.883 -5.497 -1.687 1.00 0.00 O ATOM 282 CB SER A 24 -0.630 -8.890 -2.158 1.00 0.00 C ATOM 283 OG SER A 24 0.607 -8.351 -2.592 1.00 0.00 O ATOM 0 H SER A 24 -1.766 -6.803 -3.663 1.00 0.00 H new ATOM 0 HA SER A 24 -2.358 -8.166 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.468 -9.522 -1.285 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.047 -9.526 -2.939 1.00 0.00 H new ATOM 0 HG SER A 24 0.542 -8.104 -3.538 1.00 0.00 H new ATOM 289 N LYS A 25 -0.279 -6.872 -0.012 1.00 0.00 N ATOM 290 CA LYS A 25 0.458 -5.844 0.714 1.00 0.00 C ATOM 291 C LYS A 25 1.599 -5.291 -0.134 1.00 0.00 C ATOM 292 O LYS A 25 1.591 -4.121 -0.515 1.00 0.00 O ATOM 293 CB LYS A 25 1.009 -6.412 2.024 1.00 0.00 C ATOM 294 CG LYS A 25 0.081 -6.218 3.210 1.00 0.00 C ATOM 295 CD LYS A 25 0.403 -4.941 3.968 1.00 0.00 C ATOM 296 CE LYS A 25 -0.399 -3.761 3.439 1.00 0.00 C ATOM 297 NZ LYS A 25 -1.860 -3.938 3.667 1.00 0.00 N ATOM 0 H LYS A 25 -0.278 -7.788 0.437 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.230 -5.029 0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.202 -7.477 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.966 -5.938 2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.952 -6.186 2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.165 -7.072 3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.189 -5.082 5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.468 -4.725 3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.063 -2.846 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.209 -3.642 2.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.329 -3.010 3.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.258 -4.541 2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.015 -4.387 4.592 1.00 0.00 H new ATOM 311 N SER A 26 2.578 -6.141 -0.427 1.00 0.00 N ATOM 312 CA SER A 26 3.727 -5.737 -1.228 1.00 0.00 C ATOM 313 C SER A 26 3.307 -4.774 -2.334 1.00 0.00 C ATOM 314 O SER A 26 3.728 -3.617 -2.358 1.00 0.00 O ATOM 315 CB SER A 26 4.408 -6.964 -1.837 1.00 0.00 C ATOM 316 OG SER A 26 3.471 -7.787 -2.508 1.00 0.00 O ATOM 0 H SER A 26 2.598 -7.114 -0.121 1.00 0.00 H new ATOM 0 HA SER A 26 4.433 -5.226 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.182 -6.645 -2.535 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.903 -7.536 -1.052 1.00 0.00 H new ATOM 0 HG SER A 26 3.932 -8.563 -2.890 1.00 0.00 H new ATOM 322 N TYR A 27 2.474 -5.259 -3.247 1.00 0.00 N ATOM 323 CA TYR A 27 1.997 -4.443 -4.358 1.00 0.00 C ATOM 324 C TYR A 27 1.627 -3.041 -3.884 1.00 0.00 C ATOM 325 O TYR A 27 1.909 -2.050 -4.558 1.00 0.00 O ATOM 326 CB TYR A 27 0.789 -5.105 -5.023 1.00 0.00 C ATOM 327 CG TYR A 27 1.158 -6.217 -5.978 1.00 0.00 C ATOM 328 CD1 TYR A 27 2.182 -6.055 -6.903 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.482 -7.431 -5.956 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.521 -7.068 -7.778 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.816 -8.450 -6.827 1.00 0.00 C ATOM 332 CZ TYR A 27 1.836 -8.264 -7.736 1.00 0.00 C ATOM 333 OH TYR A 27 2.172 -9.276 -8.606 1.00 0.00 O ATOM 0 H TYR A 27 2.114 -6.214 -3.240 1.00 0.00 H new ATOM 0 HA TYR A 27 2.803 -4.359 -5.087 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.133 -5.504 -4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.221 -4.347 -5.563 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.722 -5.120 -6.938 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.318 -7.580 -5.246 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.319 -6.924 -8.492 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.281 -9.388 -6.796 1.00 0.00 H new ATOM 0 HH TYR A 27 1.594 -10.051 -8.445 1.00 0.00 H new ATOM 343 N LEU A 28 0.992 -2.966 -2.719 1.00 0.00 N ATOM 344 CA LEU A 28 0.583 -1.686 -2.152 1.00 0.00 C ATOM 345 C LEU A 28 1.784 -0.924 -1.603 1.00 0.00 C ATOM 346 O LEU A 28 1.909 0.285 -1.802 1.00 0.00 O ATOM 347 CB LEU A 28 -0.448 -1.904 -1.043 1.00 0.00 C ATOM 348 CG LEU A 28 -0.642 -0.741 -0.069 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.181 0.481 -0.798 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.576 -1.143 1.063 1.00 0.00 C ATOM 0 H LEU A 28 0.749 -3.776 -2.149 1.00 0.00 H new ATOM 0 HA LEU A 28 0.133 -1.092 -2.947 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.409 -2.128 -1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.157 -2.785 -0.472 1.00 0.00 H new ATOM 0 HG LEU A 28 0.327 -0.486 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.313 1.299 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.476 0.783 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.141 0.238 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.702 -0.303 1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.545 -1.425 0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.150 -1.989 1.603 1.00 0.00 H new ATOM 362 N ILE A 29 2.666 -1.639 -0.912 1.00 0.00 N ATOM 363 CA ILE A 29 3.860 -1.030 -0.338 1.00 0.00 C ATOM 364 C ILE A 29 4.742 -0.420 -1.421 1.00 0.00 C ATOM 365 O ILE A 29 5.117 0.750 -1.345 1.00 0.00 O ATOM 366 CB ILE A 29 4.684 -2.055 0.464 1.00 0.00 C ATOM 367 CG1 ILE A 29 3.883 -2.557 1.667 1.00 0.00 C ATOM 368 CG2 ILE A 29 5.999 -1.439 0.916 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.235 -3.969 2.080 1.00 0.00 C ATOM 0 H ILE A 29 2.576 -2.640 -0.736 1.00 0.00 H new ATOM 0 HA ILE A 29 3.520 -0.243 0.335 1.00 0.00 H new ATOM 0 HB ILE A 29 4.906 -2.905 -0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.052 -1.888 2.511 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.820 -2.510 1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.570 -2.175 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.573 -1.126 0.044 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.797 -0.573 1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.629 -4.259 2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.040 -4.650 1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.290 -4.017 2.348 1.00 0.00 H new ATOM 381 N ILE A 30 5.069 -1.221 -2.431 1.00 0.00 N ATOM 382 CA ILE A 30 5.904 -0.759 -3.532 1.00 0.00 C ATOM 383 C ILE A 30 5.425 0.589 -4.058 1.00 0.00 C ATOM 384 O ILE A 30 6.224 1.417 -4.498 1.00 0.00 O ATOM 385 CB ILE A 30 5.920 -1.773 -4.690 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.411 -3.136 -4.197 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.798 -1.267 -5.826 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.210 -4.250 -5.200 1.00 0.00 C ATOM 0 H ILE A 30 4.768 -2.192 -2.509 1.00 0.00 H new ATOM 0 HA ILE A 30 6.915 -0.654 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 30 4.903 -1.888 -5.066 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.471 -3.065 -3.953 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.888 -3.390 -3.275 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.799 -1.995 -6.637 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.408 -0.317 -6.192 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.816 -1.126 -5.464 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.581 -5.186 -4.783 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.148 -4.349 -5.426 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.756 -4.019 -6.115 1.00 0.00 H new ATOM 400 N HIS A 31 4.114 0.806 -4.008 1.00 0.00 N ATOM 401 CA HIS A 31 3.527 2.056 -4.478 1.00 0.00 C ATOM 402 C HIS A 31 3.852 3.201 -3.523 1.00 0.00 C ATOM 403 O HIS A 31 4.244 4.286 -3.951 1.00 0.00 O ATOM 404 CB HIS A 31 2.012 1.910 -4.621 1.00 0.00 C ATOM 405 CG HIS A 31 1.291 3.219 -4.720 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.154 3.915 -5.903 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.663 3.957 -3.776 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.475 5.026 -5.681 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.165 5.076 -4.398 1.00 0.00 N ATOM 0 H HIS A 31 3.438 0.133 -3.647 1.00 0.00 H new ATOM 0 HA HIS A 31 3.956 2.287 -5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.795 1.317 -5.509 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.626 1.356 -3.765 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.520 3.618 -6.808 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.570 3.712 -2.728 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.217 5.768 -6.423 1.00 0.00 H new ATOM 417 N MET A 32 3.684 2.951 -2.229 1.00 0.00 N ATOM 418 CA MET A 32 3.960 3.962 -1.214 1.00 0.00 C ATOM 419 C MET A 32 5.331 4.593 -1.434 1.00 0.00 C ATOM 420 O MET A 32 5.565 5.739 -1.052 1.00 0.00 O ATOM 421 CB MET A 32 3.888 3.344 0.184 1.00 0.00 C ATOM 422 CG MET A 32 2.496 2.868 0.567 1.00 0.00 C ATOM 423 SD MET A 32 1.238 4.138 0.333 1.00 0.00 S ATOM 424 CE MET A 32 1.116 4.802 1.993 1.00 0.00 C ATOM 0 H MET A 32 3.358 2.058 -1.858 1.00 0.00 H new ATOM 0 HA MET A 32 3.203 4.742 -1.298 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.578 2.502 0.236 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.226 4.079 0.915 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.239 1.993 -0.030 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.499 2.553 1.610 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.375 5.601 2.012 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.815 4.011 2.680 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.084 5.198 2.298 1.00 0.00 H new ATOM 434 N ARG A 33 6.233 3.837 -2.052 1.00 0.00 N ATOM 435 CA ARG A 33 7.581 4.323 -2.321 1.00 0.00 C ATOM 436 C ARG A 33 7.541 5.644 -3.083 1.00 0.00 C ATOM 437 O ARG A 33 8.419 6.493 -2.924 1.00 0.00 O ATOM 438 CB ARG A 33 8.370 3.284 -3.120 1.00 0.00 C ATOM 439 CG ARG A 33 8.507 1.946 -2.412 1.00 0.00 C ATOM 440 CD ARG A 33 9.215 0.923 -3.286 1.00 0.00 C ATOM 441 NE ARG A 33 10.636 1.225 -3.440 1.00 0.00 N ATOM 442 CZ ARG A 33 11.527 0.355 -3.901 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.145 -0.866 -4.252 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.802 0.704 -4.013 1.00 0.00 N ATOM 0 H ARG A 33 6.055 2.886 -2.376 1.00 0.00 H new ATOM 0 HA ARG A 33 8.078 4.490 -1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.880 3.128 -4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.364 3.678 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.062 2.080 -1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.519 1.573 -2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.100 -0.069 -2.849 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.742 0.895 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 33 10.962 2.156 -3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.165 -1.138 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.831 -1.533 -4.606 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.099 1.642 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.485 0.034 -4.367 1.00 0.00 H new ATOM 458 N THR A 34 6.516 5.812 -3.913 1.00 0.00 N ATOM 459 CA THR A 34 6.362 7.028 -4.701 1.00 0.00 C ATOM 460 C THR A 34 6.054 8.225 -3.810 1.00 0.00 C ATOM 461 O THR A 34 6.710 9.264 -3.899 1.00 0.00 O ATOM 462 CB THR A 34 5.242 6.880 -5.749 1.00 0.00 C ATOM 463 OG1 THR A 34 3.990 6.643 -5.097 1.00 0.00 O ATOM 464 CG2 THR A 34 5.545 5.738 -6.707 1.00 0.00 C ATOM 0 H THR A 34 5.780 5.121 -4.057 1.00 0.00 H new ATOM 0 HA THR A 34 7.309 7.195 -5.214 1.00 0.00 H new ATOM 0 HB THR A 34 5.184 7.806 -6.320 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.071 5.865 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.741 5.653 -7.438 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.484 5.936 -7.223 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.627 4.806 -6.148 1.00 0.00 H new ATOM 472 N HIS A 35 5.052 8.075 -2.950 1.00 0.00 N ATOM 473 CA HIS A 35 4.657 9.145 -2.040 1.00 0.00 C ATOM 474 C HIS A 35 5.808 9.519 -1.111 1.00 0.00 C ATOM 475 O HIS A 35 6.105 10.698 -0.919 1.00 0.00 O ATOM 476 CB HIS A 35 3.439 8.721 -1.219 1.00 0.00 C ATOM 477 CG HIS A 35 2.173 8.654 -2.016 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.741 9.679 -2.831 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.245 7.674 -2.121 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.601 9.334 -3.402 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.278 8.121 -2.988 1.00 0.00 N ATOM 0 H HIS A 35 4.498 7.223 -2.864 1.00 0.00 H new ATOM 0 HA HIS A 35 4.396 10.019 -2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.632 7.744 -0.776 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.304 9.423 -0.396 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.262 6.719 -1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.030 9.940 -4.090 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.554 7.601 -3.267 1.00 0.00 H new