USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 176 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 94:sc= -0.725 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.537 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.351 K(o=-8.7,f=-12) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.82! C(o=-8.7!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.172 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -93:sc= 1.11 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.189 -3.720 -10.231 1.00 0.00 N ATOM 140 CA TYR A 13 -6.081 -2.827 -9.913 1.00 0.00 C ATOM 141 C TYR A 13 -5.006 -3.555 -9.113 1.00 0.00 C ATOM 142 O TYR A 13 -5.238 -3.976 -7.980 1.00 0.00 O ATOM 143 CB TYR A 13 -6.585 -1.616 -9.126 1.00 0.00 C ATOM 144 CG TYR A 13 -7.755 -0.914 -9.778 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.060 -1.320 -9.527 1.00 0.00 C ATOM 146 CD2 TYR A 13 -7.556 0.153 -10.644 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.133 -0.682 -10.121 1.00 0.00 C ATOM 148 CE2 TYR A 13 -8.622 0.798 -11.241 1.00 0.00 C ATOM 149 CZ TYR A 13 -9.908 0.376 -10.977 1.00 0.00 C ATOM 150 OH TYR A 13 -10.973 1.014 -11.570 1.00 0.00 O ATOM 0 HA TYR A 13 -5.642 -2.486 -10.851 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.877 -1.939 -8.127 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.767 -0.906 -9.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.239 -2.148 -8.857 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.550 0.485 -10.855 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.141 -1.010 -9.916 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.449 1.628 -11.910 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.643 1.738 -12.143 1.00 0.00 H new ATOM 160 N GLN A 14 -3.828 -3.700 -9.712 1.00 0.00 N ATOM 161 CA GLN A 14 -2.716 -4.378 -9.056 1.00 0.00 C ATOM 162 C GLN A 14 -1.451 -3.527 -9.111 1.00 0.00 C ATOM 163 O GLN A 14 -0.837 -3.376 -10.168 1.00 0.00 O ATOM 164 CB GLN A 14 -2.460 -5.735 -9.712 1.00 0.00 C ATOM 165 CG GLN A 14 -1.323 -6.516 -9.072 1.00 0.00 C ATOM 166 CD GLN A 14 -1.028 -7.815 -9.795 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.497 -8.882 -9.396 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.247 -7.734 -10.866 1.00 0.00 N ATOM 0 H GLN A 14 -3.619 -3.357 -10.650 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.983 -4.532 -8.011 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.372 -6.331 -9.663 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.236 -5.582 -10.768 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.425 -5.899 -9.061 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.575 -6.732 -8.034 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.120 -6.830 -11.162 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.015 -8.576 -11.393 1.00 0.00 H new ATOM 177 N CYS A 15 -1.067 -2.972 -7.966 1.00 0.00 N ATOM 178 CA CYS A 15 0.124 -2.136 -7.883 1.00 0.00 C ATOM 179 C CYS A 15 1.345 -2.872 -8.427 1.00 0.00 C ATOM 180 O CYS A 15 1.669 -3.972 -7.981 1.00 0.00 O ATOM 181 CB CYS A 15 0.374 -1.711 -6.434 1.00 0.00 C ATOM 182 SG CYS A 15 1.854 -0.673 -6.209 1.00 0.00 S ATOM 0 H CYS A 15 -1.564 -3.087 -7.083 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.043 -1.247 -8.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.497 -1.166 -6.071 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.472 -2.604 -5.816 1.00 0.00 H new ATOM 0 HG CYS A 15 1.515 0.581 -6.251 1.00 0.00 H new ATOM 187 N SER A 16 2.018 -2.256 -9.394 1.00 0.00 N ATOM 188 CA SER A 16 3.201 -2.853 -10.002 1.00 0.00 C ATOM 189 C SER A 16 4.458 -2.483 -9.222 1.00 0.00 C ATOM 190 O SER A 16 5.374 -3.293 -9.081 1.00 0.00 O ATOM 191 CB SER A 16 3.337 -2.399 -11.457 1.00 0.00 C ATOM 192 OG SER A 16 4.040 -3.358 -12.227 1.00 0.00 O ATOM 0 H SER A 16 1.764 -1.344 -9.773 1.00 0.00 H new ATOM 0 HA SER A 16 3.085 -3.936 -9.977 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.348 -2.239 -11.885 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.860 -1.443 -11.496 1.00 0.00 H new ATOM 0 HG SER A 16 4.112 -3.045 -13.153 1.00 0.00 H new ATOM 198 N GLU A 17 4.494 -1.254 -8.716 1.00 0.00 N ATOM 199 CA GLU A 17 5.639 -0.776 -7.951 1.00 0.00 C ATOM 200 C GLU A 17 6.204 -1.885 -7.067 1.00 0.00 C ATOM 201 O GLU A 17 7.411 -2.124 -7.047 1.00 0.00 O ATOM 202 CB GLU A 17 5.240 0.424 -7.090 1.00 0.00 C ATOM 203 CG GLU A 17 5.048 1.705 -7.883 1.00 0.00 C ATOM 204 CD GLU A 17 6.149 1.931 -8.902 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.247 2.370 -8.503 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.911 1.667 -10.099 1.00 0.00 O ATOM 0 H GLU A 17 3.743 -0.572 -8.822 1.00 0.00 H new ATOM 0 HA GLU A 17 6.411 -0.468 -8.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.315 0.191 -6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.006 0.587 -6.332 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.086 1.671 -8.395 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.014 2.551 -7.197 1.00 0.00 H new ATOM 213 N CYS A 18 5.321 -2.559 -6.337 1.00 0.00 N ATOM 214 CA CYS A 18 5.729 -3.641 -5.450 1.00 0.00 C ATOM 215 C CYS A 18 5.056 -4.952 -5.846 1.00 0.00 C ATOM 216 O CYS A 18 5.709 -5.988 -5.963 1.00 0.00 O ATOM 217 CB CYS A 18 5.386 -3.297 -3.999 1.00 0.00 C ATOM 218 SG CYS A 18 3.634 -2.880 -3.729 1.00 0.00 S ATOM 0 H CYS A 18 4.318 -2.374 -6.343 1.00 0.00 H new ATOM 0 HA CYS A 18 6.808 -3.764 -5.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.649 -4.143 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.002 -2.456 -3.681 1.00 0.00 H new ATOM 0 HG CYS A 18 3.223 -2.096 -4.681 1.00 0.00 H new ATOM 223 N GLY A 19 3.743 -4.898 -6.052 1.00 0.00 N ATOM 224 CA GLY A 19 3.003 -6.087 -6.433 1.00 0.00 C ATOM 225 C GLY A 19 1.897 -6.421 -5.451 1.00 0.00 C ATOM 226 O GLY A 19 1.841 -7.530 -4.921 1.00 0.00 O ATOM 0 H GLY A 19 3.179 -4.053 -5.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.573 -5.942 -7.424 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.689 -6.931 -6.504 1.00 0.00 H new ATOM 230 N LYS A 20 1.015 -5.458 -5.206 1.00 0.00 N ATOM 231 CA LYS A 20 -0.095 -5.653 -4.281 1.00 0.00 C ATOM 232 C LYS A 20 -1.408 -5.185 -4.900 1.00 0.00 C ATOM 233 O LYS A 20 -1.520 -4.047 -5.354 1.00 0.00 O ATOM 234 CB LYS A 20 0.163 -4.898 -2.975 1.00 0.00 C ATOM 235 CG LYS A 20 0.912 -5.716 -1.938 1.00 0.00 C ATOM 236 CD LYS A 20 2.409 -5.715 -2.200 1.00 0.00 C ATOM 237 CE LYS A 20 3.118 -6.786 -1.386 1.00 0.00 C ATOM 238 NZ LYS A 20 4.573 -6.846 -1.698 1.00 0.00 N ATOM 0 H LYS A 20 1.048 -4.534 -5.636 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.174 -6.719 -4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.733 -3.995 -3.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.791 -4.579 -2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.716 -5.313 -0.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.541 -6.741 -1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.594 -5.881 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.822 -4.737 -1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.982 -6.584 -0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.663 -7.756 -1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.021 -7.588 -1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.703 -7.064 -2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.012 -5.928 -1.482 1.00 0.00 H new ATOM 252 N SER A 21 -2.399 -6.071 -4.914 1.00 0.00 N ATOM 253 CA SER A 21 -3.704 -5.749 -5.479 1.00 0.00 C ATOM 254 C SER A 21 -4.716 -5.454 -4.376 1.00 0.00 C ATOM 255 O SER A 21 -4.606 -5.967 -3.262 1.00 0.00 O ATOM 256 CB SER A 21 -4.205 -6.902 -6.351 1.00 0.00 C ATOM 257 OG SER A 21 -4.636 -7.992 -5.556 1.00 0.00 O ATOM 0 H SER A 21 -2.323 -7.017 -4.541 1.00 0.00 H new ATOM 0 HA SER A 21 -3.595 -4.857 -6.096 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.027 -6.557 -6.978 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.409 -7.228 -7.020 1.00 0.00 H new ATOM 0 HG SER A 21 -4.953 -8.715 -6.137 1.00 0.00 H new ATOM 263 N PHE A 22 -5.703 -4.623 -4.694 1.00 0.00 N ATOM 264 CA PHE A 22 -6.736 -4.258 -3.731 1.00 0.00 C ATOM 265 C PHE A 22 -8.124 -4.357 -4.357 1.00 0.00 C ATOM 266 O PHE A 22 -8.262 -4.431 -5.578 1.00 0.00 O ATOM 267 CB PHE A 22 -6.499 -2.838 -3.211 1.00 0.00 C ATOM 268 CG PHE A 22 -5.127 -2.632 -2.635 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.076 -2.226 -3.442 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.889 -2.844 -1.287 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.813 -2.035 -2.915 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.628 -2.653 -0.754 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.588 -2.250 -1.569 1.00 0.00 C ATOM 0 H PHE A 22 -5.809 -4.189 -5.611 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.683 -4.957 -2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.652 -2.131 -4.026 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.243 -2.610 -2.448 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.246 -2.057 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.697 -3.162 -0.645 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.003 -1.718 -3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.456 -2.819 0.299 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.601 -2.103 -1.155 1.00 0.00 H new ATOM 283 N SER A 23 -9.149 -4.359 -3.511 1.00 0.00 N ATOM 284 CA SER A 23 -10.527 -4.454 -3.980 1.00 0.00 C ATOM 285 C SER A 23 -11.122 -3.067 -4.202 1.00 0.00 C ATOM 286 O SER A 23 -12.272 -2.810 -3.849 1.00 0.00 O ATOM 287 CB SER A 23 -11.377 -5.233 -2.975 1.00 0.00 C ATOM 288 OG SER A 23 -11.523 -4.512 -1.764 1.00 0.00 O ATOM 0 H SER A 23 -9.052 -4.296 -2.498 1.00 0.00 H new ATOM 0 HA SER A 23 -10.526 -4.985 -4.932 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.359 -5.434 -3.403 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.914 -6.199 -2.773 1.00 0.00 H new ATOM 0 HG SER A 23 -12.072 -5.030 -1.139 1.00 0.00 H new ATOM 294 N GLY A 24 -10.329 -2.176 -4.789 1.00 0.00 N ATOM 295 CA GLY A 24 -10.794 -0.826 -5.048 1.00 0.00 C ATOM 296 C GLY A 24 -9.673 0.101 -5.475 1.00 0.00 C ATOM 297 O GLY A 24 -8.590 0.087 -4.891 1.00 0.00 O ATOM 0 H GLY A 24 -9.373 -2.365 -5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.557 -0.851 -5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.267 -0.429 -4.150 1.00 0.00 H new ATOM 301 N SER A 25 -9.933 0.909 -6.498 1.00 0.00 N ATOM 302 CA SER A 25 -8.936 1.843 -7.007 1.00 0.00 C ATOM 303 C SER A 25 -8.605 2.906 -5.964 1.00 0.00 C ATOM 304 O SER A 25 -7.438 3.231 -5.742 1.00 0.00 O ATOM 305 CB SER A 25 -9.438 2.509 -8.290 1.00 0.00 C ATOM 306 OG SER A 25 -10.408 3.501 -8.003 1.00 0.00 O ATOM 0 H SER A 25 -10.826 0.935 -6.991 1.00 0.00 H new ATOM 0 HA SER A 25 -8.028 1.282 -7.229 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.600 2.959 -8.822 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.868 1.756 -8.950 1.00 0.00 H new ATOM 0 HG SER A 25 -10.712 3.913 -8.839 1.00 0.00 H new ATOM 312 N TYR A 26 -9.640 3.444 -5.328 1.00 0.00 N ATOM 313 CA TYR A 26 -9.461 4.472 -4.310 1.00 0.00 C ATOM 314 C TYR A 26 -8.348 4.089 -3.339 1.00 0.00 C ATOM 315 O TYR A 26 -7.580 4.940 -2.890 1.00 0.00 O ATOM 316 CB TYR A 26 -10.766 4.695 -3.546 1.00 0.00 C ATOM 317 CG TYR A 26 -10.867 6.061 -2.906 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.308 6.309 -1.658 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.521 7.105 -3.549 1.00 0.00 C ATOM 320 CE1 TYR A 26 -10.399 7.555 -1.069 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.615 8.355 -2.968 1.00 0.00 C ATOM 322 CZ TYR A 26 -11.053 8.575 -1.728 1.00 0.00 C ATOM 323 OH TYR A 26 -11.145 9.818 -1.146 1.00 0.00 O ATOM 0 H TYR A 26 -10.612 3.185 -5.500 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.179 5.398 -4.810 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.605 4.560 -4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.859 3.933 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.793 5.513 -1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -11.963 6.936 -4.520 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.960 7.730 -0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -12.126 9.156 -3.482 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.635 10.422 -1.741 1.00 0.00 H new ATOM 333 N ARG A 27 -8.269 2.801 -3.018 1.00 0.00 N ATOM 334 CA ARG A 27 -7.252 2.304 -2.100 1.00 0.00 C ATOM 335 C ARG A 27 -5.896 2.202 -2.793 1.00 0.00 C ATOM 336 O ARG A 27 -4.868 2.574 -2.227 1.00 0.00 O ATOM 337 CB ARG A 27 -7.658 0.936 -1.548 1.00 0.00 C ATOM 338 CG ARG A 27 -6.654 0.353 -0.568 1.00 0.00 C ATOM 339 CD ARG A 27 -6.926 0.820 0.854 1.00 0.00 C ATOM 340 NE ARG A 27 -8.238 0.390 1.329 1.00 0.00 N ATOM 341 CZ ARG A 27 -8.877 0.965 2.342 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.327 1.987 2.983 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.068 0.517 2.717 1.00 0.00 N ATOM 0 H ARG A 27 -8.897 2.084 -3.380 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.167 3.011 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.625 1.025 -1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.787 0.242 -2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.695 -0.735 -0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.646 0.645 -0.861 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.154 0.430 1.518 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.863 1.907 0.897 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.688 -0.394 0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.411 2.334 2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.820 2.426 3.760 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.494 -0.270 2.227 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.558 0.959 3.495 1.00 0.00 H new ATOM 357 N LEU A 28 -5.902 1.695 -4.021 1.00 0.00 N ATOM 358 CA LEU A 28 -4.673 1.544 -4.792 1.00 0.00 C ATOM 359 C LEU A 28 -3.839 2.820 -4.744 1.00 0.00 C ATOM 360 O LEU A 28 -2.768 2.852 -4.137 1.00 0.00 O ATOM 361 CB LEU A 28 -4.999 1.189 -6.244 1.00 0.00 C ATOM 362 CG LEU A 28 -3.833 0.670 -7.086 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.667 -0.830 -6.902 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.044 1.010 -8.555 1.00 0.00 C ATOM 0 H LEU A 28 -6.744 1.382 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.092 0.736 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.786 0.434 -6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.407 2.075 -6.731 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.919 1.159 -6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.832 -1.181 -7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.469 -1.048 -5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.580 -1.338 -7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.205 0.633 -9.140 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.967 0.549 -8.906 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.111 2.092 -8.672 1.00 0.00 H new ATOM 376 N THR A 29 -4.338 3.872 -5.385 1.00 0.00 N ATOM 377 CA THR A 29 -3.640 5.151 -5.415 1.00 0.00 C ATOM 378 C THR A 29 -3.075 5.501 -4.043 1.00 0.00 C ATOM 379 O THR A 29 -1.867 5.681 -3.887 1.00 0.00 O ATOM 380 CB THR A 29 -4.570 6.288 -5.879 1.00 0.00 C ATOM 381 OG1 THR A 29 -3.955 7.557 -5.629 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.910 6.218 -5.163 1.00 0.00 C ATOM 0 H THR A 29 -5.224 3.863 -5.891 1.00 0.00 H new ATOM 0 HA THR A 29 -2.821 5.047 -6.127 1.00 0.00 H new ATOM 0 HB THR A 29 -4.742 6.173 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.552 8.274 -5.928 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.549 7.031 -5.507 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.389 5.263 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.753 6.310 -4.088 1.00 0.00 H new ATOM 390 N GLN A 30 -3.955 5.594 -3.052 1.00 0.00 N ATOM 391 CA GLN A 30 -3.542 5.923 -1.692 1.00 0.00 C ATOM 392 C GLN A 30 -2.252 5.198 -1.326 1.00 0.00 C ATOM 393 O GLN A 30 -1.387 5.754 -0.647 1.00 0.00 O ATOM 394 CB GLN A 30 -4.647 5.557 -0.699 1.00 0.00 C ATOM 395 CG GLN A 30 -5.831 6.509 -0.728 1.00 0.00 C ATOM 396 CD GLN A 30 -5.573 7.786 0.046 1.00 0.00 C ATOM 397 OE1 GLN A 30 -5.380 8.852 -0.539 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.566 7.685 1.370 1.00 0.00 N ATOM 0 H GLN A 30 -4.958 5.446 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.360 6.997 -1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.998 4.548 -0.914 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.229 5.541 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.067 6.757 -1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.705 6.008 -0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.731 6.781 1.813 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.396 8.511 1.944 1.00 0.00 H new ATOM 407 N HIS A 31 -2.128 3.954 -1.778 1.00 0.00 N ATOM 408 CA HIS A 31 -0.942 3.153 -1.497 1.00 0.00 C ATOM 409 C HIS A 31 0.209 3.545 -2.419 1.00 0.00 C ATOM 410 O HIS A 31 1.330 3.775 -1.964 1.00 0.00 O ATOM 411 CB HIS A 31 -1.255 1.665 -1.658 1.00 0.00 C ATOM 412 CG HIS A 31 -0.049 0.827 -1.953 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.845 0.428 -0.983 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.407 0.311 -3.119 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.801 -0.295 -1.539 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.557 -0.382 -2.834 1.00 0.00 N ATOM 0 H HIS A 31 -2.834 3.479 -2.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.641 3.344 -0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.726 1.300 -0.745 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.980 1.540 -2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.049 0.424 -4.092 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.639 -0.739 -1.022 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.130 -0.883 -3.513 1.00 0.00 H new ATOM 424 N TRP A 32 -0.075 3.618 -3.714 1.00 0.00 N ATOM 425 CA TRP A 32 0.937 3.982 -4.699 1.00 0.00 C ATOM 426 C TRP A 32 1.788 5.145 -4.202 1.00 0.00 C ATOM 427 O TRP A 32 3.015 5.109 -4.288 1.00 0.00 O ATOM 428 CB TRP A 32 0.275 4.349 -6.028 1.00 0.00 C ATOM 429 CG TRP A 32 0.003 3.163 -6.904 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.671 2.027 -6.558 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.401 2.997 -8.269 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.716 1.164 -7.627 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.067 1.736 -8.689 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.104 3.791 -9.179 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.149 1.254 -9.977 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.317 3.311 -10.457 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.840 2.052 -10.847 1.00 0.00 C ATOM 0 H TRP A 32 -0.997 3.430 -4.107 1.00 0.00 H new ATOM 0 HA TRP A 32 1.587 3.120 -4.851 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.663 4.866 -5.828 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.916 5.048 -6.564 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.105 1.835 -5.588 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.161 0.246 -7.629 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.474 4.763 -8.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.216 0.284 -10.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.860 3.916 -11.168 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.022 1.705 -11.854 1.00 0.00 H new ATOM 448 N ILE A 33 1.128 6.175 -3.682 1.00 0.00 N ATOM 449 CA ILE A 33 1.825 7.348 -3.170 1.00 0.00 C ATOM 450 C ILE A 33 3.099 6.952 -2.431 1.00 0.00 C ATOM 451 O ILE A 33 4.129 7.618 -2.544 1.00 0.00 O ATOM 452 CB ILE A 33 0.929 8.166 -2.222 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.333 8.630 -2.952 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.694 9.358 -1.666 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.348 9.291 -2.044 1.00 0.00 C ATOM 0 H ILE A 33 0.112 6.221 -3.604 1.00 0.00 H new ATOM 0 HA ILE A 33 2.084 7.962 -4.032 1.00 0.00 H new ATOM 0 HB ILE A 33 0.631 7.530 -1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.051 9.330 -3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.797 7.773 -3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.047 9.926 -0.998 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.566 9.006 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.018 9.997 -2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.216 9.594 -2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.658 8.587 -1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.901 10.168 -1.576 1.00 0.00 H new ATOM 467 N THR A 34 3.024 5.860 -1.676 1.00 0.00 N ATOM 468 CA THR A 34 4.170 5.374 -0.919 1.00 0.00 C ATOM 469 C THR A 34 5.422 5.326 -1.788 1.00 0.00 C ATOM 470 O THR A 34 6.499 5.747 -1.365 1.00 0.00 O ATOM 471 CB THR A 34 3.907 3.971 -0.340 1.00 0.00 C ATOM 472 OG1 THR A 34 3.639 3.046 -1.400 1.00 0.00 O ATOM 473 CG2 THR A 34 2.732 3.996 0.626 1.00 0.00 C ATOM 0 H THR A 34 2.181 5.296 -1.573 1.00 0.00 H new ATOM 0 HA THR A 34 4.327 6.074 -0.098 1.00 0.00 H new ATOM 0 HB THR A 34 4.797 3.653 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.672 2.996 -1.554 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.565 2.994 1.022 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.950 4.679 1.447 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.837 4.333 0.102 1.00 0.00 H new ATOM 481 N HIS A 35 5.273 4.812 -3.004 1.00 0.00 N ATOM 482 CA HIS A 35 6.393 4.710 -3.933 1.00 0.00 C ATOM 483 C HIS A 35 6.764 6.082 -4.489 1.00 0.00 C ATOM 484 O HIS A 35 7.933 6.361 -4.756 1.00 0.00 O ATOM 485 CB HIS A 35 6.047 3.759 -5.080 1.00 0.00 C ATOM 486 CG HIS A 35 5.433 2.471 -4.625 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.065 1.599 -3.763 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.237 1.909 -4.916 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.284 0.556 -3.544 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.168 0.720 -4.232 1.00 0.00 N ATOM 0 H HIS A 35 4.388 4.460 -3.369 1.00 0.00 H new ATOM 0 HA HIS A 35 7.250 4.314 -3.388 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.359 4.260 -5.761 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.953 3.540 -5.646 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.991 1.738 -3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.478 2.319 -5.565 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.518 -0.287 -2.911 1.00 0.00 H new ATOM 498 N THR A 36 5.760 6.936 -4.663 1.00 0.00 N ATOM 499 CA THR A 36 5.980 8.277 -5.188 1.00 0.00 C ATOM 500 C THR A 36 6.846 9.103 -4.243 1.00 0.00 C ATOM 501 O THR A 36 7.936 9.541 -4.609 1.00 0.00 O ATOM 502 CB THR A 36 4.648 9.015 -5.422 1.00 0.00 C ATOM 503 OG1 THR A 36 3.817 8.256 -6.308 1.00 0.00 O ATOM 504 CG2 THR A 36 4.890 10.398 -6.006 1.00 0.00 C ATOM 0 H THR A 36 4.786 6.722 -4.448 1.00 0.00 H new ATOM 0 HA THR A 36 6.495 8.162 -6.142 1.00 0.00 H new ATOM 0 HB THR A 36 4.147 9.127 -4.461 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.972 8.731 -6.451 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.935 10.899 -6.162 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.498 10.983 -5.316 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.411 10.305 -6.959 1.00 0.00 H new