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 165:sc= -2.24 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.0119 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.471 K(o=-6.1,f=-6.9) USER MOD Set 1.4: A 32 MET CE :methyl -116:sc= -1.86 (180deg=-0.795) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.53 K(o=-6.1,f=-7) 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 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.987 -3.801 1.984 1.00 0.00 N ATOM 135 CA TYR A 13 -4.932 -2.875 1.590 1.00 0.00 C ATOM 136 C TYR A 13 -5.514 -1.653 0.886 1.00 0.00 C ATOM 137 O TYR A 13 -6.703 -1.611 0.573 1.00 0.00 O ATOM 138 CB TYR A 13 -3.926 -3.575 0.675 1.00 0.00 C ATOM 139 CG TYR A 13 -3.574 -4.976 1.121 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.816 -5.192 2.265 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.000 -6.084 0.398 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.492 -6.470 2.676 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.681 -7.366 0.803 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.927 -7.554 1.942 1.00 0.00 C ATOM 145 OH TYR A 13 -2.606 -8.829 2.349 1.00 0.00 O ATOM 0 HA TYR A 13 -4.420 -2.541 2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.334 -3.616 -0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.015 -2.978 0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.474 -4.346 2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.590 -5.941 -0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.901 -6.620 3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.021 -8.216 0.230 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.990 -9.478 1.723 1.00 0.00 H new ATOM 155 N GLY A 14 -4.665 -0.661 0.638 1.00 0.00 N ATOM 156 CA GLY A 14 -5.111 0.549 -0.029 1.00 0.00 C ATOM 157 C GLY A 14 -4.299 1.764 0.371 1.00 0.00 C ATOM 158 O GLY A 14 -4.128 2.044 1.558 1.00 0.00 O ATOM 0 H GLY A 14 -3.676 -0.673 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.045 0.411 -1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.161 0.724 0.206 1.00 0.00 H new ATOM 162 N CYS A 15 -3.794 2.489 -0.622 1.00 0.00 N ATOM 163 CA CYS A 15 -2.993 3.681 -0.369 1.00 0.00 C ATOM 164 C CYS A 15 -3.847 4.792 0.235 1.00 0.00 C ATOM 165 O CYS A 15 -4.803 5.260 -0.382 1.00 0.00 O ATOM 166 CB CYS A 15 -2.344 4.169 -1.665 1.00 0.00 C ATOM 167 SG CYS A 15 -1.373 5.699 -1.481 1.00 0.00 S ATOM 0 H CYS A 15 -3.925 2.272 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.212 3.419 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.694 3.384 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.123 4.333 -2.409 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.609 5.856 -2.521 1.00 0.00 H new ATOM 172 N SER A 16 -3.493 5.210 1.447 1.00 0.00 N ATOM 173 CA SER A 16 -4.228 6.263 2.137 1.00 0.00 C ATOM 174 C SER A 16 -3.534 7.611 1.966 1.00 0.00 C ATOM 175 O SER A 16 -3.435 8.393 2.911 1.00 0.00 O ATOM 176 CB SER A 16 -4.363 5.930 3.624 1.00 0.00 C ATOM 177 OG SER A 16 -5.334 4.921 3.835 1.00 0.00 O ATOM 0 H SER A 16 -2.702 4.835 1.971 1.00 0.00 H new ATOM 0 HA SER A 16 -5.222 6.328 1.695 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.400 5.600 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.641 6.827 4.177 1.00 0.00 H new ATOM 0 HG SER A 16 -5.400 4.725 4.793 1.00 0.00 H new ATOM 183 N GLU A 17 -3.056 7.874 0.754 1.00 0.00 N ATOM 184 CA GLU A 17 -2.370 9.127 0.460 1.00 0.00 C ATOM 185 C GLU A 17 -2.979 9.806 -0.764 1.00 0.00 C ATOM 186 O GLU A 17 -3.193 11.018 -0.773 1.00 0.00 O ATOM 187 CB GLU A 17 -0.879 8.876 0.228 1.00 0.00 C ATOM 188 CG GLU A 17 -0.057 8.869 1.506 1.00 0.00 C ATOM 189 CD GLU A 17 -0.126 10.188 2.251 1.00 0.00 C ATOM 190 OE1 GLU A 17 0.359 11.202 1.708 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.664 10.205 3.378 1.00 0.00 O ATOM 0 H GLU A 17 -3.131 7.237 -0.039 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.490 9.788 1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.755 7.919 -0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.490 9.644 -0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.411 8.069 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.982 8.647 1.264 1.00 0.00 H new ATOM 198 N CYS A 18 -3.255 9.015 -1.796 1.00 0.00 N ATOM 199 CA CYS A 18 -3.838 9.538 -3.026 1.00 0.00 C ATOM 200 C CYS A 18 -5.205 8.913 -3.288 1.00 0.00 C ATOM 201 O CYS A 18 -6.168 9.611 -3.601 1.00 0.00 O ATOM 202 CB CYS A 18 -2.907 9.269 -4.210 1.00 0.00 C ATOM 203 SG CYS A 18 -2.566 7.504 -4.503 1.00 0.00 S ATOM 0 H CYS A 18 -3.084 8.009 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.966 10.614 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.349 9.697 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.963 9.787 -4.041 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.154 6.953 -3.400 1.00 0.00 H new ATOM 208 N GLY A 19 -5.281 7.592 -3.157 1.00 0.00 N ATOM 209 CA GLY A 19 -6.534 6.895 -3.383 1.00 0.00 C ATOM 210 C GLY A 19 -6.385 5.731 -4.342 1.00 0.00 C ATOM 211 O GLY A 19 -7.042 5.686 -5.382 1.00 0.00 O ATOM 0 H GLY A 19 -4.498 6.992 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.920 6.530 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.270 7.595 -3.778 1.00 0.00 H new ATOM 215 N LYS A 20 -5.518 4.787 -3.994 1.00 0.00 N ATOM 216 CA LYS A 20 -5.283 3.617 -4.832 1.00 0.00 C ATOM 217 C LYS A 20 -5.412 2.332 -4.020 1.00 0.00 C ATOM 218 O LYS A 20 -5.378 2.358 -2.790 1.00 0.00 O ATOM 219 CB LYS A 20 -3.894 3.691 -5.471 1.00 0.00 C ATOM 220 CG LYS A 20 -3.807 2.998 -6.819 1.00 0.00 C ATOM 221 CD LYS A 20 -2.387 3.005 -7.359 1.00 0.00 C ATOM 222 CE LYS A 20 -2.347 2.620 -8.830 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.592 1.165 -9.029 1.00 0.00 N ATOM 0 H LYS A 20 -4.966 4.809 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.038 3.607 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.614 4.738 -5.591 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.167 3.242 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.156 1.970 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.469 3.495 -7.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.952 3.996 -7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.775 2.311 -6.784 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.097 3.193 -9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.376 2.885 -9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.557 0.943 -10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.862 0.618 -8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.529 0.916 -8.653 1.00 0.00 H new ATOM 237 N ALA A 21 -5.560 1.209 -4.716 1.00 0.00 N ATOM 238 CA ALA A 21 -5.691 -0.085 -4.060 1.00 0.00 C ATOM 239 C ALA A 21 -4.847 -1.144 -4.761 1.00 0.00 C ATOM 240 O ALA A 21 -4.323 -0.913 -5.851 1.00 0.00 O ATOM 241 CB ALA A 21 -7.151 -0.512 -4.020 1.00 0.00 C ATOM 0 H ALA A 21 -5.592 1.170 -5.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.326 0.015 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.233 -1.481 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.731 0.227 -3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.536 -0.589 -5.037 1.00 0.00 H new ATOM 247 N PHE A 22 -4.720 -2.306 -4.130 1.00 0.00 N ATOM 248 CA PHE A 22 -3.938 -3.401 -4.693 1.00 0.00 C ATOM 249 C PHE A 22 -4.475 -4.750 -4.225 1.00 0.00 C ATOM 250 O PHE A 22 -5.398 -4.815 -3.412 1.00 0.00 O ATOM 251 CB PHE A 22 -2.466 -3.261 -4.299 1.00 0.00 C ATOM 252 CG PHE A 22 -1.839 -1.980 -4.771 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.992 -0.810 -4.046 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.097 -1.947 -5.941 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.415 0.370 -4.478 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.517 -0.771 -6.377 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.678 0.390 -5.645 1.00 0.00 C ATOM 0 H PHE A 22 -5.149 -2.514 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.022 -3.353 -5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.381 -3.320 -3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.907 -4.102 -4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.569 -0.819 -3.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.971 -2.851 -6.519 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.541 1.275 -3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.062 -0.759 -7.289 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.228 1.311 -5.985 1.00 0.00 H new ATOM 267 N SER A 23 -3.891 -5.826 -4.744 1.00 0.00 N ATOM 268 CA SER A 23 -4.313 -7.174 -4.383 1.00 0.00 C ATOM 269 C SER A 23 -3.663 -7.615 -3.075 1.00 0.00 C ATOM 270 O SER A 23 -4.331 -8.132 -2.180 1.00 0.00 O ATOM 271 CB SER A 23 -3.958 -8.158 -5.499 1.00 0.00 C ATOM 272 OG SER A 23 -4.884 -8.073 -6.568 1.00 0.00 O ATOM 0 H SER A 23 -3.124 -5.790 -5.416 1.00 0.00 H new ATOM 0 HA SER A 23 -5.394 -7.165 -4.246 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.953 -7.949 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.947 -9.173 -5.103 1.00 0.00 H new ATOM 0 HG SER A 23 -4.634 -8.711 -7.269 1.00 0.00 H new ATOM 278 N SER A 24 -2.354 -7.406 -2.972 1.00 0.00 N ATOM 279 CA SER A 24 -1.611 -7.785 -1.776 1.00 0.00 C ATOM 280 C SER A 24 -0.795 -6.609 -1.248 1.00 0.00 C ATOM 281 O SER A 24 -0.496 -5.666 -1.981 1.00 0.00 O ATOM 282 CB SER A 24 -0.688 -8.967 -2.076 1.00 0.00 C ATOM 283 OG SER A 24 -1.405 -10.035 -2.671 1.00 0.00 O ATOM 0 H SER A 24 -1.786 -6.976 -3.702 1.00 0.00 H new ATOM 0 HA SER A 24 -2.329 -8.079 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.113 -8.647 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.218 -9.309 -1.154 1.00 0.00 H new ATOM 0 HG SER A 24 -0.793 -10.778 -2.855 1.00 0.00 H new ATOM 289 N LYS A 25 -0.437 -6.672 0.030 1.00 0.00 N ATOM 290 CA LYS A 25 0.346 -5.614 0.658 1.00 0.00 C ATOM 291 C LYS A 25 1.591 -5.297 -0.164 1.00 0.00 C ATOM 292 O LYS A 25 1.848 -4.141 -0.499 1.00 0.00 O ATOM 293 CB LYS A 25 0.750 -6.025 2.076 1.00 0.00 C ATOM 294 CG LYS A 25 1.475 -4.932 2.842 1.00 0.00 C ATOM 295 CD LYS A 25 2.094 -5.466 4.123 1.00 0.00 C ATOM 296 CE LYS A 25 3.468 -6.069 3.869 1.00 0.00 C ATOM 297 NZ LYS A 25 3.936 -6.887 5.022 1.00 0.00 N ATOM 0 H LYS A 25 -0.677 -7.445 0.651 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.273 -4.718 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.143 -6.314 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.390 -6.905 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.254 -4.501 2.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.777 -4.130 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.178 -4.659 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.439 -6.221 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.432 -6.690 2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.185 -5.271 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.875 -7.280 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.994 -6.289 5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.266 -7.664 5.191 1.00 0.00 H new ATOM 311 N SER A 26 2.361 -6.332 -0.488 1.00 0.00 N ATOM 312 CA SER A 26 3.580 -6.162 -1.269 1.00 0.00 C ATOM 313 C SER A 26 3.393 -5.094 -2.343 1.00 0.00 C ATOM 314 O SER A 26 4.136 -4.114 -2.395 1.00 0.00 O ATOM 315 CB SER A 26 3.984 -7.488 -1.917 1.00 0.00 C ATOM 316 OG SER A 26 4.299 -8.460 -0.936 1.00 0.00 O ATOM 0 H SER A 26 2.162 -7.296 -0.222 1.00 0.00 H new ATOM 0 HA SER A 26 4.373 -5.839 -0.594 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.171 -7.852 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.844 -7.331 -2.567 1.00 0.00 H new ATOM 0 HG SER A 26 4.552 -9.298 -1.376 1.00 0.00 H new ATOM 322 N TYR A 27 2.396 -5.293 -3.198 1.00 0.00 N ATOM 323 CA TYR A 27 2.112 -4.349 -4.273 1.00 0.00 C ATOM 324 C TYR A 27 1.963 -2.932 -3.728 1.00 0.00 C ATOM 325 O TYR A 27 2.670 -2.014 -4.149 1.00 0.00 O ATOM 326 CB TYR A 27 0.839 -4.758 -5.016 1.00 0.00 C ATOM 327 CG TYR A 27 1.083 -5.739 -6.140 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.915 -5.415 -7.203 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.481 -6.992 -6.137 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.140 -6.309 -8.233 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.701 -7.892 -7.161 1.00 0.00 C ATOM 332 CZ TYR A 27 1.531 -7.546 -8.207 1.00 0.00 C ATOM 333 OH TYR A 27 1.753 -8.439 -9.230 1.00 0.00 O ATOM 0 H TYR A 27 1.771 -6.099 -3.168 1.00 0.00 H new ATOM 0 HA TYR A 27 2.952 -4.365 -4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.139 -5.199 -4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.362 -3.865 -5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.395 -4.448 -7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.170 -7.266 -5.320 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.789 -6.040 -9.053 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.226 -8.862 -7.143 1.00 0.00 H new ATOM 0 HH TYR A 27 1.251 -9.263 -9.059 1.00 0.00 H new ATOM 343 N LEU A 28 1.040 -2.760 -2.788 1.00 0.00 N ATOM 344 CA LEU A 28 0.798 -1.455 -2.184 1.00 0.00 C ATOM 345 C LEU A 28 2.106 -0.809 -1.738 1.00 0.00 C ATOM 346 O LEU A 28 2.369 0.355 -2.040 1.00 0.00 O ATOM 347 CB LEU A 28 -0.149 -1.592 -0.990 1.00 0.00 C ATOM 348 CG LEU A 28 -0.355 -0.332 -0.148 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.124 0.717 -0.936 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.081 -0.668 1.146 1.00 0.00 C ATOM 0 H LEU A 28 0.447 -3.508 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 28 0.336 -0.815 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.121 -1.921 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.230 -2.381 -0.340 1.00 0.00 H new ATOM 0 HG LEU A 28 0.623 0.077 0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.261 1.606 -0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.565 0.980 -1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.098 0.318 -1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.219 0.240 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.054 -1.102 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.491 -1.384 1.719 1.00 0.00 H new ATOM 362 N ILE A 29 2.923 -1.574 -1.021 1.00 0.00 N ATOM 363 CA ILE A 29 4.205 -1.077 -0.538 1.00 0.00 C ATOM 364 C ILE A 29 4.996 -0.414 -1.660 1.00 0.00 C ATOM 365 O ILE A 29 5.384 0.750 -1.556 1.00 0.00 O ATOM 366 CB ILE A 29 5.052 -2.208 0.074 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.300 -2.871 1.230 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.393 -1.668 0.549 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.780 -1.887 2.255 1.00 0.00 C ATOM 0 H ILE A 29 2.720 -2.539 -0.762 1.00 0.00 H new ATOM 0 HA ILE A 29 3.987 -0.339 0.234 1.00 0.00 H new ATOM 0 HB ILE A 29 5.236 -2.960 -0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.463 -3.442 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.963 -3.582 1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.980 -2.479 0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.932 -1.238 -0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.229 -0.899 1.304 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.258 -2.427 3.045 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.615 -1.333 2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.092 -1.191 1.775 1.00 0.00 H new ATOM 381 N ILE A 30 5.231 -1.162 -2.733 1.00 0.00 N ATOM 382 CA ILE A 30 5.973 -0.646 -3.876 1.00 0.00 C ATOM 383 C ILE A 30 5.428 0.707 -4.321 1.00 0.00 C ATOM 384 O ILE A 30 6.179 1.576 -4.763 1.00 0.00 O ATOM 385 CB ILE A 30 5.925 -1.623 -5.066 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.483 -2.987 -4.657 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.702 -1.059 -6.246 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.115 -4.101 -5.612 1.00 0.00 C ATOM 0 H ILE A 30 4.918 -2.128 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 30 7.008 -0.529 -3.553 1.00 0.00 H new ATOM 0 HB ILE A 30 4.886 -1.753 -5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.569 -2.921 -4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.116 -3.237 -3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.659 -1.761 -7.079 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.264 -0.108 -6.549 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.741 -0.903 -5.956 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.544 -5.039 -5.260 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.030 -4.194 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.505 -3.874 -6.604 1.00 0.00 H new ATOM 400 N HIS A 31 4.116 0.879 -4.198 1.00 0.00 N ATOM 401 CA HIS A 31 3.469 2.128 -4.584 1.00 0.00 C ATOM 402 C HIS A 31 3.684 3.202 -3.523 1.00 0.00 C ATOM 403 O HIS A 31 3.926 4.366 -3.844 1.00 0.00 O ATOM 404 CB HIS A 31 1.973 1.905 -4.806 1.00 0.00 C ATOM 405 CG HIS A 31 1.181 3.175 -4.874 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.855 3.795 -6.061 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.649 3.940 -3.893 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.158 4.888 -5.808 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.019 4.999 -4.499 1.00 0.00 N ATOM 0 H HIS A 31 3.480 0.169 -3.834 1.00 0.00 H new ATOM 0 HA HIS A 31 3.920 2.469 -5.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.831 1.348 -5.732 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.583 1.286 -3.998 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.112 3.462 -6.990 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.709 3.753 -2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.232 5.574 -6.545 1.00 0.00 H new ATOM 417 N MET A 32 3.593 2.804 -2.258 1.00 0.00 N ATOM 418 CA MET A 32 3.778 3.734 -1.150 1.00 0.00 C ATOM 419 C MET A 32 5.121 4.449 -1.258 1.00 0.00 C ATOM 420 O MET A 32 5.328 5.496 -0.645 1.00 0.00 O ATOM 421 CB MET A 32 3.688 2.993 0.186 1.00 0.00 C ATOM 422 CG MET A 32 2.273 2.898 0.734 1.00 0.00 C ATOM 423 SD MET A 32 1.843 4.295 1.790 1.00 0.00 S ATOM 424 CE MET A 32 0.267 4.777 1.088 1.00 0.00 C ATOM 0 H MET A 32 3.392 1.845 -1.975 1.00 0.00 H new ATOM 0 HA MET A 32 2.985 4.480 -1.198 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.089 1.987 0.062 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.319 3.500 0.916 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.569 2.845 -0.096 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.168 1.973 1.301 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.347 5.779 0.667 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.011 4.075 0.302 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.495 4.771 1.867 1.00 0.00 H new ATOM 434 N ARG A 33 6.029 3.877 -2.041 1.00 0.00 N ATOM 435 CA ARG A 33 7.353 4.459 -2.228 1.00 0.00 C ATOM 436 C ARG A 33 7.254 5.833 -2.886 1.00 0.00 C ATOM 437 O ARG A 33 8.069 6.719 -2.626 1.00 0.00 O ATOM 438 CB ARG A 33 8.224 3.535 -3.081 1.00 0.00 C ATOM 439 CG ARG A 33 8.694 2.291 -2.344 1.00 0.00 C ATOM 440 CD ARG A 33 9.713 1.512 -3.162 1.00 0.00 C ATOM 441 NE ARG A 33 9.935 0.172 -2.624 1.00 0.00 N ATOM 442 CZ ARG A 33 10.819 -0.683 -3.126 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.560 -0.340 -4.171 1.00 0.00 N ATOM 444 NH2 ARG A 33 10.964 -1.885 -2.582 1.00 0.00 N ATOM 0 H ARG A 33 5.872 3.011 -2.556 1.00 0.00 H new ATOM 0 HA ARG A 33 7.813 4.577 -1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.662 3.233 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.094 4.090 -3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.134 2.577 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.839 1.653 -2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.369 1.436 -4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.657 2.057 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 33 9.381 -0.123 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.452 0.583 -4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.238 -0.999 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.396 -2.153 -1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.643 -2.541 -2.968 1.00 0.00 H new ATOM 458 N THR A 34 6.250 6.003 -3.741 1.00 0.00 N ATOM 459 CA THR A 34 6.046 7.267 -4.438 1.00 0.00 C ATOM 460 C THR A 34 5.713 8.387 -3.458 1.00 0.00 C ATOM 461 O THR A 34 6.020 9.553 -3.706 1.00 0.00 O ATOM 462 CB THR A 34 4.916 7.158 -5.479 1.00 0.00 C ATOM 463 OG1 THR A 34 5.071 8.171 -6.478 1.00 0.00 O ATOM 464 CG2 THR A 34 3.554 7.298 -4.815 1.00 0.00 C ATOM 0 H THR A 34 5.566 5.281 -3.967 1.00 0.00 H new ATOM 0 HA THR A 34 6.980 7.501 -4.950 1.00 0.00 H new ATOM 0 HB THR A 34 4.976 6.175 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.350 8.094 -7.137 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.771 7.218 -5.569 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.427 6.508 -4.075 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.487 8.269 -4.324 1.00 0.00 H new ATOM 472 N HIS A 35 5.084 8.025 -2.345 1.00 0.00 N ATOM 473 CA HIS A 35 4.710 9.001 -1.326 1.00 0.00 C ATOM 474 C HIS A 35 5.816 9.150 -0.286 1.00 0.00 C ATOM 475 O HIS A 35 5.606 8.891 0.899 1.00 0.00 O ATOM 476 CB HIS A 35 3.406 8.585 -0.646 1.00 0.00 C ATOM 477 CG HIS A 35 2.222 8.596 -1.562 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.552 9.750 -1.912 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.589 7.587 -2.204 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.557 9.449 -2.727 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.558 8.142 -2.921 1.00 0.00 N ATOM 0 H HIS A 35 4.822 7.064 -2.125 1.00 0.00 H new ATOM 0 HA HIS A 35 4.564 9.964 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.525 7.584 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.213 9.255 0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.847 6.539 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.139 10.152 -3.161 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.100 7.629 -3.508 1.00 0.00 H new