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 158:sc= 0.672 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.587 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.83! K(o=-1.4!,f=-3.7) USER MOD Set 1.4: A 32 MET CE :methyl 143:sc= -0.12 (180deg=-2.23!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.709 K(o=-1.4,f=-6.8) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 24 SER OG : rot 180:sc= 0 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+ -168:sc= 0 (180deg=-0.0466) 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 -61:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.105 -3.802 2.349 1.00 0.00 N ATOM 135 CA TYR A 13 -5.113 -2.753 2.152 1.00 0.00 C ATOM 136 C TYR A 13 -5.694 -1.598 1.343 1.00 0.00 C ATOM 137 O TYR A 13 -6.827 -1.665 0.869 1.00 0.00 O ATOM 138 CB TYR A 13 -3.878 -3.315 1.446 1.00 0.00 C ATOM 139 CG TYR A 13 -3.504 -4.709 1.898 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.700 -4.906 3.013 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.956 -5.828 1.210 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.355 -6.177 3.429 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.617 -7.103 1.620 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.816 -7.272 2.730 1.00 0.00 C ATOM 145 OH TYR A 13 -2.476 -8.541 3.142 1.00 0.00 O ATOM 0 HA TYR A 13 -4.822 -2.375 3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.058 -3.327 0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.035 -2.647 1.621 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.338 -4.051 3.564 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.583 -5.699 0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.727 -6.312 4.297 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.977 -7.963 1.074 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.883 -9.200 2.542 1.00 0.00 H new ATOM 155 N GLY A 14 -4.907 -0.537 1.187 1.00 0.00 N ATOM 156 CA GLY A 14 -5.360 0.618 0.434 1.00 0.00 C ATOM 157 C GLY A 14 -4.543 1.860 0.732 1.00 0.00 C ATOM 158 O GLY A 14 -4.552 2.363 1.856 1.00 0.00 O ATOM 0 H GLY A 14 -3.964 -0.457 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.305 0.398 -0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.407 0.811 0.666 1.00 0.00 H new ATOM 162 N CYS A 15 -3.835 2.356 -0.276 1.00 0.00 N ATOM 163 CA CYS A 15 -3.007 3.546 -0.117 1.00 0.00 C ATOM 164 C CYS A 15 -3.806 4.684 0.511 1.00 0.00 C ATOM 165 O CYS A 15 -4.676 5.273 -0.130 1.00 0.00 O ATOM 166 CB CYS A 15 -2.447 3.988 -1.471 1.00 0.00 C ATOM 167 SG CYS A 15 -1.846 5.707 -1.502 1.00 0.00 S ATOM 0 H CYS A 15 -3.818 1.952 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.179 3.297 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.629 3.323 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.222 3.872 -2.228 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.003 5.855 -2.481 1.00 0.00 H new ATOM 172 N SER A 16 -3.503 4.989 1.769 1.00 0.00 N ATOM 173 CA SER A 16 -4.195 6.054 2.485 1.00 0.00 C ATOM 174 C SER A 16 -3.467 7.384 2.316 1.00 0.00 C ATOM 175 O SER A 16 -3.390 8.184 3.247 1.00 0.00 O ATOM 176 CB SER A 16 -4.308 5.708 3.971 1.00 0.00 C ATOM 177 OG SER A 16 -4.944 4.455 4.155 1.00 0.00 O ATOM 0 H SER A 16 -2.783 4.514 2.313 1.00 0.00 H new ATOM 0 HA SER A 16 -5.196 6.151 2.064 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.315 5.685 4.419 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.872 6.485 4.487 1.00 0.00 H new ATOM 0 HG SER A 16 -5.003 4.255 5.113 1.00 0.00 H new ATOM 183 N GLU A 17 -2.935 7.612 1.119 1.00 0.00 N ATOM 184 CA GLU A 17 -2.212 8.845 0.827 1.00 0.00 C ATOM 185 C GLU A 17 -2.908 9.635 -0.278 1.00 0.00 C ATOM 186 O GLU A 17 -3.240 10.807 -0.103 1.00 0.00 O ATOM 187 CB GLU A 17 -0.772 8.533 0.417 1.00 0.00 C ATOM 188 CG GLU A 17 0.075 9.772 0.177 1.00 0.00 C ATOM 189 CD GLU A 17 0.736 10.280 1.443 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.768 9.703 1.846 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.223 11.255 2.031 1.00 0.00 O ATOM 0 H GLU A 17 -2.991 6.960 0.337 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.201 9.452 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.305 7.929 1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.784 7.930 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.842 9.545 -0.563 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.551 10.560 -0.243 1.00 0.00 H new ATOM 198 N CYS A 18 -3.124 8.984 -1.416 1.00 0.00 N ATOM 199 CA CYS A 18 -3.779 9.623 -2.550 1.00 0.00 C ATOM 200 C CYS A 18 -5.151 9.006 -2.806 1.00 0.00 C ATOM 201 O CYS A 18 -6.120 9.712 -3.082 1.00 0.00 O ATOM 202 CB CYS A 18 -2.910 9.499 -3.804 1.00 0.00 C ATOM 203 SG CYS A 18 -2.628 7.782 -4.345 1.00 0.00 S ATOM 0 H CYS A 18 -2.855 8.013 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.914 10.678 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.382 10.052 -4.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.946 9.972 -3.614 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.366 7.039 -3.311 1.00 0.00 H new ATOM 208 N GLY A 19 -5.225 7.681 -2.710 1.00 0.00 N ATOM 209 CA GLY A 19 -6.482 6.991 -2.933 1.00 0.00 C ATOM 210 C GLY A 19 -6.344 5.836 -3.905 1.00 0.00 C ATOM 211 O GLY A 19 -7.028 5.789 -4.928 1.00 0.00 O ATOM 0 H GLY A 19 -4.437 7.074 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.862 6.618 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.218 7.698 -3.315 1.00 0.00 H new ATOM 215 N LYS A 20 -5.456 4.900 -3.587 1.00 0.00 N ATOM 216 CA LYS A 20 -5.229 3.738 -4.438 1.00 0.00 C ATOM 217 C LYS A 20 -5.418 2.444 -3.655 1.00 0.00 C ATOM 218 O LYS A 20 -5.305 2.427 -2.429 1.00 0.00 O ATOM 219 CB LYS A 20 -3.820 3.785 -5.035 1.00 0.00 C ATOM 220 CG LYS A 20 -3.662 2.940 -6.287 1.00 0.00 C ATOM 221 CD LYS A 20 -2.589 3.500 -7.206 1.00 0.00 C ATOM 222 CE LYS A 20 -3.170 4.496 -8.198 1.00 0.00 C ATOM 223 NZ LYS A 20 -3.920 3.817 -9.291 1.00 0.00 N ATOM 0 H LYS A 20 -4.881 4.924 -2.745 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.960 3.762 -5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.568 4.819 -5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.105 3.446 -4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.406 1.918 -6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.612 2.896 -6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.816 3.986 -6.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.109 2.684 -7.747 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.834 5.184 -7.675 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.365 5.093 -8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.125 4.500 -10.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.347 3.038 -9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.813 3.438 -8.916 1.00 0.00 H new ATOM 237 N ALA A 21 -5.706 1.361 -4.370 1.00 0.00 N ATOM 238 CA ALA A 21 -5.907 0.061 -3.741 1.00 0.00 C ATOM 239 C ALA A 21 -5.165 -1.035 -4.497 1.00 0.00 C ATOM 240 O ALA A 21 -4.820 -0.872 -5.668 1.00 0.00 O ATOM 241 CB ALA A 21 -7.391 -0.262 -3.661 1.00 0.00 C ATOM 0 H ALA A 21 -5.805 1.358 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.501 0.107 -2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.527 -1.235 -3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.898 0.501 -3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.813 -0.284 -4.666 1.00 0.00 H new ATOM 247 N PHE A 22 -4.921 -2.153 -3.821 1.00 0.00 N ATOM 248 CA PHE A 22 -4.217 -3.276 -4.430 1.00 0.00 C ATOM 249 C PHE A 22 -4.714 -4.602 -3.860 1.00 0.00 C ATOM 250 O PHE A 22 -5.602 -4.630 -3.008 1.00 0.00 O ATOM 251 CB PHE A 22 -2.710 -3.144 -4.203 1.00 0.00 C ATOM 252 CG PHE A 22 -2.164 -1.795 -4.574 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.234 -0.736 -3.682 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.582 -1.585 -5.813 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.733 0.507 -4.020 1.00 0.00 C ATOM 256 CE2 PHE A 22 -1.078 -0.344 -6.156 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.155 0.703 -5.258 1.00 0.00 C ATOM 0 H PHE A 22 -5.200 -2.306 -2.852 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.419 -3.262 -5.501 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.490 -3.340 -3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.195 -3.908 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.685 -0.884 -2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.521 -2.400 -6.519 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.794 1.324 -3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.625 -0.193 -7.125 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.763 1.674 -5.524 1.00 0.00 H new ATOM 267 N SER A 23 -4.135 -5.699 -4.338 1.00 0.00 N ATOM 268 CA SER A 23 -4.521 -7.028 -3.880 1.00 0.00 C ATOM 269 C SER A 23 -3.888 -7.343 -2.528 1.00 0.00 C ATOM 270 O SER A 23 -4.586 -7.626 -1.555 1.00 0.00 O ATOM 271 CB SER A 23 -4.108 -8.084 -4.907 1.00 0.00 C ATOM 272 OG SER A 23 -4.371 -9.392 -4.428 1.00 0.00 O ATOM 0 H SER A 23 -3.397 -5.693 -5.042 1.00 0.00 H new ATOM 0 HA SER A 23 -5.605 -7.045 -3.767 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.648 -7.920 -5.840 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.046 -7.982 -5.131 1.00 0.00 H new ATOM 0 HG SER A 23 -4.100 -10.048 -5.103 1.00 0.00 H new ATOM 278 N SER A 24 -2.561 -7.290 -2.477 1.00 0.00 N ATOM 279 CA SER A 24 -1.832 -7.573 -1.246 1.00 0.00 C ATOM 280 C SER A 24 -1.061 -6.343 -0.776 1.00 0.00 C ATOM 281 O SER A 24 -1.083 -5.296 -1.425 1.00 0.00 O ATOM 282 CB SER A 24 -0.869 -8.743 -1.455 1.00 0.00 C ATOM 283 OG SER A 24 -1.566 -9.911 -1.854 1.00 0.00 O ATOM 0 H SER A 24 -1.969 -7.054 -3.273 1.00 0.00 H new ATOM 0 HA SER A 24 -2.557 -7.842 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.130 -8.480 -2.212 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.323 -8.939 -0.532 1.00 0.00 H new ATOM 0 HG SER A 24 -0.929 -10.644 -1.983 1.00 0.00 H new ATOM 289 N LYS A 25 -0.379 -6.476 0.356 1.00 0.00 N ATOM 290 CA LYS A 25 0.401 -5.378 0.915 1.00 0.00 C ATOM 291 C LYS A 25 1.612 -5.072 0.040 1.00 0.00 C ATOM 292 O LYS A 25 1.870 -3.917 -0.298 1.00 0.00 O ATOM 293 CB LYS A 25 0.856 -5.719 2.335 1.00 0.00 C ATOM 294 CG LYS A 25 1.823 -4.707 2.923 1.00 0.00 C ATOM 295 CD LYS A 25 2.144 -5.020 4.375 1.00 0.00 C ATOM 296 CE LYS A 25 0.953 -4.747 5.281 1.00 0.00 C ATOM 297 NZ LYS A 25 1.305 -4.892 6.720 1.00 0.00 N ATOM 0 H LYS A 25 -0.351 -7.335 0.905 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.234 -4.493 0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.019 -5.790 2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.329 -6.701 2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.744 -4.700 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.393 -3.708 2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.440 -6.065 4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.994 -4.419 4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.581 -3.739 5.098 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.144 -5.435 5.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.467 -4.698 7.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.636 -5.861 6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.059 -4.218 6.962 1.00 0.00 H new ATOM 311 N SER A 26 2.353 -6.114 -0.323 1.00 0.00 N ATOM 312 CA SER A 26 3.539 -5.956 -1.157 1.00 0.00 C ATOM 313 C SER A 26 3.282 -4.960 -2.284 1.00 0.00 C ATOM 314 O SER A 26 4.092 -4.068 -2.535 1.00 0.00 O ATOM 315 CB SER A 26 3.962 -7.306 -1.740 1.00 0.00 C ATOM 316 OG SER A 26 2.839 -8.035 -2.204 1.00 0.00 O ATOM 0 H SER A 26 2.153 -7.077 -0.053 1.00 0.00 H new ATOM 0 HA SER A 26 4.344 -5.570 -0.532 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.662 -7.148 -2.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.487 -7.885 -0.981 1.00 0.00 H new ATOM 0 HG SER A 26 3.136 -8.893 -2.573 1.00 0.00 H new ATOM 322 N TYR A 27 2.150 -5.121 -2.959 1.00 0.00 N ATOM 323 CA TYR A 27 1.786 -4.238 -4.062 1.00 0.00 C ATOM 324 C TYR A 27 1.523 -2.822 -3.561 1.00 0.00 C ATOM 325 O TYR A 27 1.732 -1.846 -4.283 1.00 0.00 O ATOM 326 CB TYR A 27 0.549 -4.774 -4.784 1.00 0.00 C ATOM 327 CG TYR A 27 0.871 -5.742 -5.901 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.557 -5.323 -7.034 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.491 -7.076 -5.821 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.853 -6.203 -8.056 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.784 -7.964 -6.838 1.00 0.00 C ATOM 332 CZ TYR A 27 1.464 -7.523 -7.954 1.00 0.00 C ATOM 333 OH TYR A 27 1.759 -8.403 -8.969 1.00 0.00 O ATOM 0 H TYR A 27 1.468 -5.854 -2.763 1.00 0.00 H new ATOM 0 HA TYR A 27 2.622 -4.207 -4.761 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.097 -5.270 -4.060 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.015 -3.935 -5.193 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.864 -4.291 -7.117 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.042 -7.425 -4.949 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.386 -5.860 -8.930 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.482 -8.998 -6.760 1.00 0.00 H new ATOM 0 HH TYR A 27 1.417 -9.292 -8.741 1.00 0.00 H new ATOM 343 N LEU A 28 1.063 -2.716 -2.319 1.00 0.00 N ATOM 344 CA LEU A 28 0.771 -1.419 -1.719 1.00 0.00 C ATOM 345 C LEU A 28 2.056 -0.701 -1.321 1.00 0.00 C ATOM 346 O LEU A 28 2.141 0.526 -1.390 1.00 0.00 O ATOM 347 CB LEU A 28 -0.130 -1.592 -0.495 1.00 0.00 C ATOM 348 CG LEU A 28 -0.315 -0.354 0.383 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.047 0.738 -0.382 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.067 -0.711 1.657 1.00 0.00 C ATOM 0 H LEU A 28 0.884 -3.513 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 28 0.253 -0.812 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.112 -1.921 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.279 -2.392 0.122 1.00 0.00 H new ATOM 0 HG LEU A 28 0.670 0.022 0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.170 1.611 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.470 1.014 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.027 0.373 -0.689 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.189 0.182 2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.047 -1.112 1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.503 -1.459 2.215 1.00 0.00 H new ATOM 362 N ILE A 29 3.055 -1.473 -0.907 1.00 0.00 N ATOM 363 CA ILE A 29 4.337 -0.911 -0.502 1.00 0.00 C ATOM 364 C ILE A 29 5.072 -0.303 -1.692 1.00 0.00 C ATOM 365 O ILE A 29 5.511 0.846 -1.642 1.00 0.00 O ATOM 366 CB ILE A 29 5.237 -1.976 0.153 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.501 -2.657 1.308 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.533 -1.346 0.641 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.315 -1.765 2.516 1.00 0.00 C ATOM 0 H ILE A 29 3.001 -2.490 -0.843 1.00 0.00 H new ATOM 0 HA ILE A 29 4.122 -0.130 0.227 1.00 0.00 H new ATOM 0 HB ILE A 29 5.482 -2.732 -0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.524 -2.991 0.959 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.054 -3.548 1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.159 -2.111 1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.063 -0.903 -0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.308 -0.572 1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.786 -2.314 3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.290 -1.452 2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.735 -0.886 2.234 1.00 0.00 H new ATOM 381 N ILE A 30 5.200 -1.081 -2.761 1.00 0.00 N ATOM 382 CA ILE A 30 5.879 -0.618 -3.965 1.00 0.00 C ATOM 383 C ILE A 30 5.326 0.726 -4.426 1.00 0.00 C ATOM 384 O ILE A 30 6.066 1.581 -4.913 1.00 0.00 O ATOM 385 CB ILE A 30 5.746 -1.636 -5.113 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.311 -2.993 -4.689 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.456 -1.126 -6.358 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.911 -4.128 -5.605 1.00 0.00 C ATOM 0 H ILE A 30 4.843 -2.035 -2.818 1.00 0.00 H new ATOM 0 HA ILE A 30 6.933 -0.506 -3.709 1.00 0.00 H new ATOM 0 HB ILE A 30 4.689 -1.761 -5.347 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.399 -2.930 -4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.974 -3.218 -3.677 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.353 -1.856 -7.160 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.012 -0.180 -6.669 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.513 -0.975 -6.138 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.348 -5.059 -5.243 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.825 -4.218 -5.620 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.272 -3.926 -6.613 1.00 0.00 H new ATOM 400 N HIS A 31 4.018 0.907 -4.267 1.00 0.00 N ATOM 401 CA HIS A 31 3.365 2.149 -4.664 1.00 0.00 C ATOM 402 C HIS A 31 3.779 3.298 -3.749 1.00 0.00 C ATOM 403 O HIS A 31 4.099 4.390 -4.215 1.00 0.00 O ATOM 404 CB HIS A 31 1.845 1.982 -4.637 1.00 0.00 C ATOM 405 CG HIS A 31 1.099 3.276 -4.737 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.819 3.894 -5.938 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.571 4.070 -3.776 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.153 5.012 -5.711 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.011 5.142 -4.407 1.00 0.00 N ATOM 0 H HIS A 31 3.391 0.210 -3.866 1.00 0.00 H new ATOM 0 HA HIS A 31 3.679 2.387 -5.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.544 1.334 -5.460 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.559 1.478 -3.714 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.085 3.543 -6.858 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.602 3.893 -2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.198 5.702 -6.464 1.00 0.00 H new ATOM 417 N MET A 32 3.768 3.042 -2.445 1.00 0.00 N ATOM 418 CA MET A 32 4.142 4.054 -1.465 1.00 0.00 C ATOM 419 C MET A 32 5.525 4.622 -1.771 1.00 0.00 C ATOM 420 O MET A 32 5.854 5.734 -1.359 1.00 0.00 O ATOM 421 CB MET A 32 4.122 3.462 -0.054 1.00 0.00 C ATOM 422 CG MET A 32 2.770 3.571 0.631 1.00 0.00 C ATOM 423 SD MET A 32 2.495 5.191 1.373 1.00 0.00 S ATOM 424 CE MET A 32 0.724 5.361 1.168 1.00 0.00 C ATOM 0 H MET A 32 3.504 2.142 -2.043 1.00 0.00 H new ATOM 0 HA MET A 32 3.415 4.864 -1.521 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.411 2.412 -0.105 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.871 3.969 0.555 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.982 3.370 -0.095 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.695 2.805 1.403 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.304 5.864 2.039 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.516 5.949 0.274 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.273 4.374 1.067 1.00 0.00 H new ATOM 434 N ARG A 33 6.329 3.851 -2.495 1.00 0.00 N ATOM 435 CA ARG A 33 7.677 4.277 -2.854 1.00 0.00 C ATOM 436 C ARG A 33 7.643 5.593 -3.626 1.00 0.00 C ATOM 437 O ARG A 33 8.569 6.400 -3.540 1.00 0.00 O ATOM 438 CB ARG A 33 8.369 3.200 -3.691 1.00 0.00 C ATOM 439 CG ARG A 33 8.559 1.884 -2.954 1.00 0.00 C ATOM 440 CD ARG A 33 9.135 0.813 -3.867 1.00 0.00 C ATOM 441 NE ARG A 33 9.404 -0.430 -3.150 1.00 0.00 N ATOM 442 CZ ARG A 33 9.615 -1.595 -3.752 1.00 0.00 C ATOM 443 NH1 ARG A 33 9.588 -1.676 -5.075 1.00 0.00 N ATOM 444 NH2 ARG A 33 9.854 -2.683 -3.030 1.00 0.00 N ATOM 0 H ARG A 33 6.071 2.928 -2.845 1.00 0.00 H new ATOM 0 HA ARG A 33 8.241 4.430 -1.934 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.783 3.020 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.342 3.571 -4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.224 2.035 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.602 1.548 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.438 0.618 -4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.058 1.179 -4.318 1.00 0.00 H new ATOM 0 HE ARG A 33 9.431 -0.402 -2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.405 -0.842 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.750 -2.572 -5.535 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.876 -2.625 -2.012 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.016 -3.577 -3.493 1.00 0.00 H new ATOM 458 N THR A 34 6.569 5.803 -4.381 1.00 0.00 N ATOM 459 CA THR A 34 6.415 7.019 -5.169 1.00 0.00 C ATOM 460 C THR A 34 6.111 8.218 -4.278 1.00 0.00 C ATOM 461 O THR A 34 6.669 9.300 -4.463 1.00 0.00 O ATOM 462 CB THR A 34 5.293 6.873 -6.214 1.00 0.00 C ATOM 463 OG1 THR A 34 4.028 6.732 -5.557 1.00 0.00 O ATOM 464 CG2 THR A 34 5.541 5.670 -7.111 1.00 0.00 C ATOM 0 H THR A 34 5.793 5.146 -4.463 1.00 0.00 H new ATOM 0 HA THR A 34 7.362 7.183 -5.683 1.00 0.00 H new ATOM 0 HB THR A 34 5.284 7.771 -6.832 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.034 5.922 -5.006 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.735 5.588 -7.841 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.491 5.794 -7.631 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.575 4.765 -6.505 1.00 0.00 H new ATOM 472 N HIS A 35 5.224 8.018 -3.308 1.00 0.00 N ATOM 473 CA HIS A 35 4.847 9.083 -2.386 1.00 0.00 C ATOM 474 C HIS A 35 6.020 9.465 -1.488 1.00 0.00 C ATOM 475 O HIS A 35 6.393 10.634 -1.401 1.00 0.00 O ATOM 476 CB HIS A 35 3.655 8.649 -1.532 1.00 0.00 C ATOM 477 CG HIS A 35 2.381 8.514 -2.306 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.833 9.545 -3.040 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.546 7.460 -2.460 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.716 9.132 -3.610 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.519 7.870 -3.275 1.00 0.00 N ATOM 0 H HIS A 35 4.753 7.129 -3.140 1.00 0.00 H new ATOM 0 HA HIS A 35 4.564 9.956 -2.974 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.886 7.694 -1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.509 9.374 -0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.665 6.479 -2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.073 9.725 -4.243 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.268 7.293 -3.573 1.00 0.00 H new