USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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= 0.221 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.498 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.369 K(o=-5.1,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.46! C(o=-5.1!,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.807 (180deg=-2.99!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 111:sc= 0.266 USER MOD Single : A 28 CYS SG : 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 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.718 -5.982 -2.056 1.00 0.00 N ATOM 160 CA LYS A 14 -0.570 -5.800 -1.175 1.00 0.00 C ATOM 161 C LYS A 14 0.218 -4.552 -1.559 1.00 0.00 C ATOM 162 O LYS A 14 -0.007 -3.965 -2.618 1.00 0.00 O ATOM 163 CB LYS A 14 0.341 -7.029 -1.230 1.00 0.00 C ATOM 164 CG LYS A 14 -0.009 -8.092 -0.204 1.00 0.00 C ATOM 165 CD LYS A 14 0.738 -7.876 1.101 1.00 0.00 C ATOM 166 CE LYS A 14 2.074 -8.603 1.105 1.00 0.00 C ATOM 167 NZ LYS A 14 3.081 -7.919 0.247 1.00 0.00 N ATOM 0 HA LYS A 14 -0.940 -5.675 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.287 -7.466 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.373 -6.713 -1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.083 -8.078 -0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.232 -9.077 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.902 -6.810 1.255 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.128 -8.228 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.450 -8.666 2.126 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.932 -9.625 0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.030 -8.057 0.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.049 -8.320 -0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.868 -6.902 0.205 1.00 0.00 H new ATOM 181 N CYS A 15 1.144 -4.153 -0.694 1.00 0.00 N ATOM 182 CA CYS A 15 1.967 -2.976 -0.942 1.00 0.00 C ATOM 183 C CYS A 15 3.168 -3.326 -1.817 1.00 0.00 C ATOM 184 O CYS A 15 3.699 -4.434 -1.744 1.00 0.00 O ATOM 185 CB CYS A 15 2.445 -2.373 0.380 1.00 0.00 C ATOM 186 SG CYS A 15 3.503 -0.903 0.188 1.00 0.00 S ATOM 0 H CYS A 15 1.343 -4.628 0.186 1.00 0.00 H new ATOM 0 HA CYS A 15 1.357 -2.242 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.575 -2.106 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.995 -3.133 0.936 1.00 0.00 H new ATOM 0 HG CYS A 15 2.795 0.170 0.383 1.00 0.00 H new ATOM 191 N MET A 16 3.589 -2.374 -2.643 1.00 0.00 N ATOM 192 CA MET A 16 4.728 -2.581 -3.530 1.00 0.00 C ATOM 193 C MET A 16 6.015 -2.067 -2.893 1.00 0.00 C ATOM 194 O MET A 16 7.070 -2.686 -3.019 1.00 0.00 O ATOM 195 CB MET A 16 4.492 -1.879 -4.869 1.00 0.00 C ATOM 196 CG MET A 16 5.544 -2.202 -5.918 1.00 0.00 C ATOM 197 SD MET A 16 5.275 -3.803 -6.702 1.00 0.00 S ATOM 198 CE MET A 16 6.899 -4.121 -7.388 1.00 0.00 C ATOM 0 H MET A 16 3.159 -1.452 -2.717 1.00 0.00 H new ATOM 0 HA MET A 16 4.832 -3.652 -3.702 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.511 -2.162 -5.251 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.472 -0.801 -4.706 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.542 -1.423 -6.681 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.530 -2.190 -5.454 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.894 -5.080 -7.907 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.158 -3.329 -8.091 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.635 -4.148 -6.584 1.00 0.00 H new ATOM 208 N GLU A 17 5.918 -0.931 -2.208 1.00 0.00 N ATOM 209 CA GLU A 17 7.076 -0.335 -1.553 1.00 0.00 C ATOM 210 C GLU A 17 7.731 -1.328 -0.597 1.00 0.00 C ATOM 211 O GLU A 17 8.919 -1.630 -0.715 1.00 0.00 O ATOM 212 CB GLU A 17 6.665 0.927 -0.792 1.00 0.00 C ATOM 213 CG GLU A 17 6.016 1.983 -1.671 1.00 0.00 C ATOM 214 CD GLU A 17 7.033 2.845 -2.395 1.00 0.00 C ATOM 215 OE1 GLU A 17 8.068 2.299 -2.831 1.00 0.00 O ATOM 216 OE2 GLU A 17 6.793 4.063 -2.525 1.00 0.00 O ATOM 0 H GLU A 17 5.051 -0.406 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 17 7.799 -0.067 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.972 0.652 0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.546 1.356 -0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.372 1.495 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.377 2.619 -1.058 1.00 0.00 H new ATOM 223 N CYS A 18 6.949 -1.831 0.352 1.00 0.00 N ATOM 224 CA CYS A 18 7.451 -2.788 1.330 1.00 0.00 C ATOM 225 C CYS A 18 6.658 -4.091 1.272 1.00 0.00 C ATOM 226 O CYS A 18 7.232 -5.179 1.260 1.00 0.00 O ATOM 227 CB CYS A 18 7.377 -2.196 2.739 1.00 0.00 C ATOM 228 SG CYS A 18 5.687 -1.802 3.293 1.00 0.00 S ATOM 0 H CYS A 18 5.964 -1.591 0.464 1.00 0.00 H new ATOM 0 HA CYS A 18 8.492 -3.005 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.823 -2.900 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.979 -1.288 2.772 1.00 0.00 H new ATOM 0 HG CYS A 18 5.728 -1.309 4.495 1.00 0.00 H new ATOM 233 N GLY A 19 5.334 -3.971 1.237 1.00 0.00 N ATOM 234 CA GLY A 19 4.484 -5.146 1.181 1.00 0.00 C ATOM 235 C GLY A 19 3.893 -5.499 2.531 1.00 0.00 C ATOM 236 O GLY A 19 4.621 -5.818 3.472 1.00 0.00 O ATOM 0 H GLY A 19 4.835 -3.081 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.677 -4.973 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.062 -5.992 0.809 1.00 0.00 H new ATOM 240 N LYS A 20 2.569 -5.441 2.630 1.00 0.00 N ATOM 241 CA LYS A 20 1.880 -5.757 3.875 1.00 0.00 C ATOM 242 C LYS A 20 0.410 -6.076 3.617 1.00 0.00 C ATOM 243 O LYS A 20 -0.187 -5.569 2.669 1.00 0.00 O ATOM 244 CB LYS A 20 1.994 -4.588 4.856 1.00 0.00 C ATOM 245 CG LYS A 20 1.738 -4.980 6.301 1.00 0.00 C ATOM 246 CD LYS A 20 1.888 -3.791 7.236 1.00 0.00 C ATOM 247 CE LYS A 20 1.052 -3.963 8.495 1.00 0.00 C ATOM 248 NZ LYS A 20 1.633 -3.225 9.651 1.00 0.00 N ATOM 0 H LYS A 20 1.952 -5.178 1.862 1.00 0.00 H new ATOM 0 HA LYS A 20 2.354 -6.637 4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.991 -4.154 4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.285 -3.812 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.734 -5.393 6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.434 -5.765 6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.937 -3.671 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.586 -2.880 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.038 -3.608 8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.978 -5.022 8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.035 -3.367 10.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.591 -3.581 9.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.680 -2.210 9.427 1.00 0.00 H new ATOM 262 N ALA A 21 -0.166 -6.918 4.469 1.00 0.00 N ATOM 263 CA ALA A 21 -1.565 -7.302 4.335 1.00 0.00 C ATOM 264 C ALA A 21 -2.483 -6.259 4.965 1.00 0.00 C ATOM 265 O ALA A 21 -2.339 -5.921 6.140 1.00 0.00 O ATOM 266 CB ALA A 21 -1.802 -8.666 4.966 1.00 0.00 C ATOM 0 H ALA A 21 0.315 -7.347 5.259 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.799 -7.361 3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.852 -8.939 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.180 -9.410 4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.544 -8.627 6.024 1.00 0.00 H new ATOM 272 N PHE A 22 -3.425 -5.753 4.177 1.00 0.00 N ATOM 273 CA PHE A 22 -4.365 -4.747 4.658 1.00 0.00 C ATOM 274 C PHE A 22 -5.806 -5.200 4.439 1.00 0.00 C ATOM 275 O PHE A 22 -6.204 -5.519 3.319 1.00 0.00 O ATOM 276 CB PHE A 22 -4.125 -3.413 3.948 1.00 0.00 C ATOM 277 CG PHE A 22 -2.859 -2.726 4.375 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.831 -1.945 5.519 1.00 0.00 C ATOM 279 CD2 PHE A 22 -1.697 -2.863 3.633 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.667 -1.312 5.914 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.530 -2.232 4.023 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.515 -1.457 5.166 1.00 0.00 C ATOM 0 H PHE A 22 -3.558 -6.023 3.202 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.202 -4.616 5.728 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.091 -3.584 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.970 -2.752 4.139 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.728 -1.829 6.109 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.703 -3.470 2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.659 -0.705 6.807 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.369 -2.345 3.435 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.396 -0.965 5.474 1.00 0.00 H new ATOM 292 N GLY A 23 -6.582 -5.227 5.518 1.00 0.00 N ATOM 293 CA GLY A 23 -7.969 -5.643 5.424 1.00 0.00 C ATOM 294 C GLY A 23 -8.894 -4.498 5.061 1.00 0.00 C ATOM 295 O GLY A 23 -10.094 -4.551 5.332 1.00 0.00 O ATOM 0 H GLY A 23 -6.275 -4.968 6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.059 -6.430 4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.282 -6.071 6.376 1.00 0.00 H new ATOM 299 N ASP A 24 -8.336 -3.460 4.448 1.00 0.00 N ATOM 300 CA ASP A 24 -9.119 -2.297 4.048 1.00 0.00 C ATOM 301 C ASP A 24 -8.346 -1.437 3.053 1.00 0.00 C ATOM 302 O ASP A 24 -7.122 -1.521 2.966 1.00 0.00 O ATOM 303 CB ASP A 24 -9.498 -1.464 5.274 1.00 0.00 C ATOM 304 CG ASP A 24 -8.291 -1.078 6.107 1.00 0.00 C ATOM 305 OD1 ASP A 24 -7.158 -1.178 5.591 1.00 0.00 O ATOM 306 OD2 ASP A 24 -8.479 -0.678 7.275 1.00 0.00 O ATOM 0 H ASP A 24 -7.344 -3.400 4.217 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.029 -2.652 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.016 -0.561 4.950 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.197 -2.029 5.892 1.00 0.00 H new ATOM 311 N ASN A 25 -9.070 -0.612 2.304 1.00 0.00 N ATOM 312 CA ASN A 25 -8.453 0.262 1.313 1.00 0.00 C ATOM 313 C ASN A 25 -8.096 1.612 1.926 1.00 0.00 C ATOM 314 O ASN A 25 -7.086 2.220 1.570 1.00 0.00 O ATOM 315 CB ASN A 25 -9.392 0.462 0.122 1.00 0.00 C ATOM 316 CG ASN A 25 -9.436 -0.748 -0.790 1.00 0.00 C ATOM 317 OD1 ASN A 25 -10.426 -1.478 -0.825 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.358 -0.967 -1.535 1.00 0.00 N ATOM 0 H ASN A 25 -10.085 -0.530 2.364 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.536 -0.214 0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.397 0.675 0.487 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.069 1.332 -0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.329 -1.766 -2.168 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.559 -0.336 -1.474 1.00 0.00 H new ATOM 325 N SER A 26 -8.931 2.076 2.850 1.00 0.00 N ATOM 326 CA SER A 26 -8.706 3.356 3.511 1.00 0.00 C ATOM 327 C SER A 26 -7.271 3.461 4.018 1.00 0.00 C ATOM 328 O SER A 26 -6.535 4.375 3.648 1.00 0.00 O ATOM 329 CB SER A 26 -9.684 3.533 4.674 1.00 0.00 C ATOM 330 OG SER A 26 -11.024 3.360 4.244 1.00 0.00 O ATOM 0 H SER A 26 -9.770 1.584 3.158 1.00 0.00 H new ATOM 0 HA SER A 26 -8.874 4.148 2.781 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.455 2.812 5.459 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.563 4.526 5.107 1.00 0.00 H new ATOM 0 HG SER A 26 -11.630 3.476 5.006 1.00 0.00 H new ATOM 336 N SER A 27 -6.881 2.517 4.869 1.00 0.00 N ATOM 337 CA SER A 27 -5.535 2.503 5.432 1.00 0.00 C ATOM 338 C SER A 27 -4.486 2.408 4.328 1.00 0.00 C ATOM 339 O SER A 27 -3.563 3.220 4.263 1.00 0.00 O ATOM 340 CB SER A 27 -5.378 1.332 6.403 1.00 0.00 C ATOM 341 OG SER A 27 -6.255 1.465 7.509 1.00 0.00 O ATOM 0 H SER A 27 -7.478 1.752 5.184 1.00 0.00 H new ATOM 0 HA SER A 27 -5.384 3.437 5.973 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.582 0.395 5.884 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.348 1.284 6.756 1.00 0.00 H new ATOM 0 HG SER A 27 -6.953 0.780 7.457 1.00 0.00 H new ATOM 347 N CYS A 28 -4.635 1.411 3.463 1.00 0.00 N ATOM 348 CA CYS A 28 -3.701 1.207 2.362 1.00 0.00 C ATOM 349 C CYS A 28 -3.192 2.542 1.827 1.00 0.00 C ATOM 350 O CYS A 28 -1.997 2.711 1.583 1.00 0.00 O ATOM 351 CB CYS A 28 -4.370 0.415 1.238 1.00 0.00 C ATOM 352 SG CYS A 28 -3.260 -0.014 -0.124 1.00 0.00 S ATOM 0 H CYS A 28 -5.394 0.731 3.503 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.851 0.639 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.789 -0.501 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.203 0.997 0.844 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.916 -0.684 -1.024 1.00 0.00 H new ATOM 358 N THR A 29 -4.108 3.488 1.645 1.00 0.00 N ATOM 359 CA THR A 29 -3.753 4.807 1.136 1.00 0.00 C ATOM 360 C THR A 29 -2.777 5.512 2.070 1.00 0.00 C ATOM 361 O THR A 29 -1.700 5.935 1.651 1.00 0.00 O ATOM 362 CB THR A 29 -5.000 5.692 0.952 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.881 5.103 -0.012 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.609 7.091 0.501 1.00 0.00 C ATOM 0 H THR A 29 -5.101 3.365 1.843 1.00 0.00 H new ATOM 0 HA THR A 29 -3.278 4.655 0.167 1.00 0.00 H new ATOM 0 HB THR A 29 -5.510 5.767 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.672 5.671 -0.122 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.506 7.698 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.962 7.547 1.250 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.078 7.032 -0.449 1.00 0.00 H new ATOM 372 N GLN A 30 -3.161 5.635 3.337 1.00 0.00 N ATOM 373 CA GLN A 30 -2.317 6.290 4.330 1.00 0.00 C ATOM 374 C GLN A 30 -0.981 5.569 4.470 1.00 0.00 C ATOM 375 O GLN A 30 0.049 6.192 4.730 1.00 0.00 O ATOM 376 CB GLN A 30 -3.029 6.338 5.683 1.00 0.00 C ATOM 377 CG GLN A 30 -4.314 7.150 5.666 1.00 0.00 C ATOM 378 CD GLN A 30 -5.336 6.645 6.665 1.00 0.00 C ATOM 379 OE1 GLN A 30 -5.043 6.501 7.852 1.00 0.00 O ATOM 380 NE2 GLN A 30 -6.546 6.375 6.189 1.00 0.00 N ATOM 0 H GLN A 30 -4.050 5.290 3.700 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.125 7.308 3.992 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.256 5.320 6.001 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.352 6.760 6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.083 8.193 5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.745 7.121 4.665 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.746 6.509 5.198 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.276 6.034 6.815 1.00 0.00 H new ATOM 389 N HIS A 31 -1.004 4.251 4.296 1.00 0.00 N ATOM 390 CA HIS A 31 0.206 3.444 4.403 1.00 0.00 C ATOM 391 C HIS A 31 1.294 3.971 3.472 1.00 0.00 C ATOM 392 O HIS A 31 2.484 3.792 3.730 1.00 0.00 O ATOM 393 CB HIS A 31 -0.099 1.983 4.074 1.00 0.00 C ATOM 394 CG HIS A 31 1.124 1.123 3.976 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.895 0.785 5.067 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.706 0.531 2.907 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.900 0.023 4.674 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.808 -0.147 3.367 1.00 0.00 N ATOM 0 H HIS A 31 -1.847 3.720 4.080 1.00 0.00 H new ATOM 0 HA HIS A 31 0.567 3.509 5.429 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.758 1.577 4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.642 1.937 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.367 0.582 1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.667 -0.391 5.313 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.451 -0.693 2.793 1.00 0.00 H new ATOM 406 N GLN A 32 0.877 4.621 2.390 1.00 0.00 N ATOM 407 CA GLN A 32 1.817 5.172 1.421 1.00 0.00 C ATOM 408 C GLN A 32 2.790 6.135 2.093 1.00 0.00 C ATOM 409 O GLN A 32 3.979 5.843 2.219 1.00 0.00 O ATOM 410 CB GLN A 32 1.064 5.889 0.299 1.00 0.00 C ATOM 411 CG GLN A 32 1.926 6.195 -0.914 1.00 0.00 C ATOM 412 CD GLN A 32 1.309 7.242 -1.820 1.00 0.00 C ATOM 413 OE1 GLN A 32 0.154 7.123 -2.229 1.00 0.00 O ATOM 414 NE2 GLN A 32 2.078 8.277 -2.139 1.00 0.00 N ATOM 0 H GLN A 32 -0.105 4.779 2.163 1.00 0.00 H new ATOM 0 HA GLN A 32 2.387 4.346 0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.220 5.273 -0.012 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.653 6.821 0.687 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.905 6.540 -0.581 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.086 5.278 -1.481 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.030 8.336 -1.777 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.717 9.013 -2.745 1.00 0.00 H new ATOM 423 N ARG A 33 2.277 7.283 2.521 1.00 0.00 N ATOM 424 CA ARG A 33 3.101 8.290 3.179 1.00 0.00 C ATOM 425 C ARG A 33 3.712 7.738 4.464 1.00 0.00 C ATOM 426 O ARG A 33 4.841 8.077 4.822 1.00 0.00 O ATOM 427 CB ARG A 33 2.270 9.536 3.491 1.00 0.00 C ATOM 428 CG ARG A 33 1.121 9.277 4.451 1.00 0.00 C ATOM 429 CD ARG A 33 -0.014 10.267 4.242 1.00 0.00 C ATOM 430 NE ARG A 33 -0.975 9.797 3.248 1.00 0.00 N ATOM 431 CZ ARG A 33 -1.813 10.598 2.599 1.00 0.00 C ATOM 432 NH1 ARG A 33 -1.808 11.902 2.839 1.00 0.00 N ATOM 433 NH2 ARG A 33 -2.658 10.096 1.709 1.00 0.00 N ATOM 0 H ARG A 33 1.295 7.539 2.424 1.00 0.00 H new ATOM 0 HA ARG A 33 3.909 8.562 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.922 10.300 3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.871 9.939 2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.750 8.262 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.481 9.346 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.526 10.436 5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.396 11.226 3.925 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.004 8.799 3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.160 12.292 3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.452 12.515 2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.665 9.093 1.522 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.301 10.712 1.212 1.00 0.00 H new ATOM 447 N LEU A 34 2.959 6.888 5.152 1.00 0.00 N ATOM 448 CA LEU A 34 3.426 6.289 6.398 1.00 0.00 C ATOM 449 C LEU A 34 4.845 5.750 6.245 1.00 0.00 C ATOM 450 O LEU A 34 5.563 5.574 7.230 1.00 0.00 O ATOM 451 CB LEU A 34 2.484 5.163 6.830 1.00 0.00 C ATOM 452 CG LEU A 34 1.295 5.578 7.696 1.00 0.00 C ATOM 453 CD1 LEU A 34 0.454 4.365 8.064 1.00 0.00 C ATOM 454 CD2 LEU A 34 1.773 6.298 8.949 1.00 0.00 C ATOM 0 H LEU A 34 2.023 6.598 4.869 1.00 0.00 H new ATOM 0 HA LEU A 34 3.432 7.064 7.165 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.102 4.672 5.935 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.065 4.420 7.377 1.00 0.00 H new ATOM 0 HG LEU A 34 0.674 6.265 7.121 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.388 4.680 8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.082 3.891 7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.065 3.654 8.620 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.913 6.586 9.554 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.417 5.635 9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.332 7.190 8.665 1.00 0.00 H new ATOM 466 N HIS A 35 5.244 5.492 5.004 1.00 0.00 N ATOM 467 CA HIS A 35 6.578 4.976 4.722 1.00 0.00 C ATOM 468 C HIS A 35 7.650 5.919 5.259 1.00 0.00 C ATOM 469 O HIS A 35 8.688 5.479 5.756 1.00 0.00 O ATOM 470 CB HIS A 35 6.764 4.778 3.217 1.00 0.00 C ATOM 471 CG HIS A 35 6.364 3.417 2.738 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.252 2.368 2.626 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.163 2.935 2.342 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.614 1.300 2.180 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.345 1.618 2.000 1.00 0.00 N ATOM 0 H HIS A 35 4.662 5.632 4.178 1.00 0.00 H new ATOM 0 HA HIS A 35 6.682 4.014 5.223 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.178 5.528 2.685 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.810 4.951 2.963 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.234 3.484 2.302 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.055 0.332 1.994 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.618 0.987 1.662 1.00 0.00 H new