USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 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 120:sc= -1.28 USER MOD Set 1.2: A 18 CYS SG : rot -88:sc= -0.139 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.0479 K(o=-4.9,f=-6.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.51 K(o=-4.9,f=-8.2!) USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= -0.179 (180deg=-0.203) 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 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -32:sc= 0.128 USER MOD Single : A 30 GLN : amide:sc= -0.568 X(o=-0.57,f=-0.25) USER MOD Single : A 32 GLN : amide:sc= -0.0206 K(o=-0.021,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.042 -5.410 -3.912 1.00 0.00 N ATOM 160 CA LYS A 14 -0.419 -5.177 -2.615 1.00 0.00 C ATOM 161 C LYS A 14 0.832 -4.315 -2.758 1.00 0.00 C ATOM 162 O LYS A 14 1.540 -4.393 -3.763 1.00 0.00 O ATOM 163 CB LYS A 14 -0.060 -6.509 -1.952 1.00 0.00 C ATOM 164 CG LYS A 14 0.664 -6.353 -0.625 1.00 0.00 C ATOM 165 CD LYS A 14 0.500 -7.585 0.248 1.00 0.00 C ATOM 166 CE LYS A 14 1.411 -8.715 -0.207 1.00 0.00 C ATOM 167 NZ LYS A 14 2.841 -8.429 0.094 1.00 0.00 N ATOM 0 HA LYS A 14 -1.134 -4.646 -1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.972 -7.084 -1.793 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.566 -7.087 -2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.724 -6.173 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.278 -5.480 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.724 -7.331 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.537 -7.918 0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.114 -9.641 0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.289 -8.870 -1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.422 -9.250 -0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.150 -7.598 -0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.950 -8.239 1.111 1.00 0.00 H new ATOM 181 N CYS A 15 1.099 -3.495 -1.747 1.00 0.00 N ATOM 182 CA CYS A 15 2.264 -2.619 -1.760 1.00 0.00 C ATOM 183 C CYS A 15 3.536 -3.410 -2.057 1.00 0.00 C ATOM 184 O CYS A 15 3.726 -4.513 -1.545 1.00 0.00 O ATOM 185 CB CYS A 15 2.401 -1.898 -0.418 1.00 0.00 C ATOM 186 SG CYS A 15 3.769 -0.696 -0.355 1.00 0.00 S ATOM 0 H CYS A 15 0.524 -3.419 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 15 2.123 -1.880 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.467 -1.381 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.547 -2.640 0.367 1.00 0.00 H new ATOM 0 HG CYS A 15 3.295 0.488 -0.105 1.00 0.00 H new ATOM 191 N MET A 16 4.402 -2.838 -2.886 1.00 0.00 N ATOM 192 CA MET A 16 5.655 -3.488 -3.250 1.00 0.00 C ATOM 193 C MET A 16 6.804 -2.974 -2.388 1.00 0.00 C ATOM 194 O MET A 16 7.776 -3.688 -2.144 1.00 0.00 O ATOM 195 CB MET A 16 5.967 -3.252 -4.729 1.00 0.00 C ATOM 196 CG MET A 16 4.944 -3.867 -5.671 1.00 0.00 C ATOM 197 SD MET A 16 5.299 -5.593 -6.051 1.00 0.00 S ATOM 198 CE MET A 16 6.217 -5.421 -7.579 1.00 0.00 C ATOM 0 H MET A 16 4.259 -1.925 -3.319 1.00 0.00 H new ATOM 0 HA MET A 16 5.544 -4.558 -3.076 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.021 -2.179 -4.914 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.951 -3.664 -4.955 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.953 -3.794 -5.223 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.918 -3.293 -6.597 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.508 -6.407 -7.941 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.593 -4.930 -8.325 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.110 -4.821 -7.402 1.00 0.00 H new ATOM 208 N GLU A 17 6.685 -1.731 -1.931 1.00 0.00 N ATOM 209 CA GLU A 17 7.716 -1.123 -1.098 1.00 0.00 C ATOM 210 C GLU A 17 8.042 -2.011 0.099 1.00 0.00 C ATOM 211 O GLU A 17 9.170 -2.482 0.248 1.00 0.00 O ATOM 212 CB GLU A 17 7.263 0.257 -0.615 1.00 0.00 C ATOM 213 CG GLU A 17 7.485 1.361 -1.634 1.00 0.00 C ATOM 214 CD GLU A 17 6.413 1.389 -2.707 1.00 0.00 C ATOM 215 OE1 GLU A 17 6.584 0.701 -3.734 1.00 0.00 O ATOM 216 OE2 GLU A 17 5.403 2.099 -2.517 1.00 0.00 O ATOM 0 H GLU A 17 5.886 -1.126 -2.123 1.00 0.00 H new ATOM 0 HA GLU A 17 8.617 -1.012 -1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.203 0.215 -0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.799 0.506 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.507 2.323 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.460 1.227 -2.103 1.00 0.00 H new ATOM 223 N CYS A 18 7.047 -2.236 0.950 1.00 0.00 N ATOM 224 CA CYS A 18 7.226 -3.067 2.135 1.00 0.00 C ATOM 225 C CYS A 18 6.589 -4.439 1.939 1.00 0.00 C ATOM 226 O CYS A 18 7.193 -5.466 2.246 1.00 0.00 O ATOM 227 CB CYS A 18 6.620 -2.381 3.361 1.00 0.00 C ATOM 228 SG CYS A 18 4.853 -1.972 3.186 1.00 0.00 S ATOM 0 H CYS A 18 6.107 -1.854 0.841 1.00 0.00 H new ATOM 0 HA CYS A 18 8.296 -3.203 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.748 -3.030 4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.176 -1.465 3.564 1.00 0.00 H new ATOM 0 HG CYS A 18 4.731 -0.795 2.647 1.00 0.00 H new ATOM 233 N GLY A 19 5.362 -4.448 1.425 1.00 0.00 N ATOM 234 CA GLY A 19 4.663 -5.699 1.196 1.00 0.00 C ATOM 235 C GLY A 19 3.892 -6.163 2.416 1.00 0.00 C ATOM 236 O GLY A 19 4.107 -7.269 2.913 1.00 0.00 O ATOM 0 H GLY A 19 4.840 -3.611 1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.975 -5.580 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.382 -6.467 0.911 1.00 0.00 H new ATOM 240 N LYS A 20 2.991 -5.316 2.902 1.00 0.00 N ATOM 241 CA LYS A 20 2.184 -5.645 4.071 1.00 0.00 C ATOM 242 C LYS A 20 0.731 -5.891 3.679 1.00 0.00 C ATOM 243 O LYS A 20 0.216 -5.270 2.749 1.00 0.00 O ATOM 244 CB LYS A 20 2.261 -4.516 5.102 1.00 0.00 C ATOM 245 CG LYS A 20 3.432 -4.647 6.061 1.00 0.00 C ATOM 246 CD LYS A 20 3.822 -3.302 6.651 1.00 0.00 C ATOM 247 CE LYS A 20 4.538 -3.465 7.984 1.00 0.00 C ATOM 248 NZ LYS A 20 5.867 -4.116 7.823 1.00 0.00 N ATOM 0 H LYS A 20 2.801 -4.396 2.504 1.00 0.00 H new ATOM 0 HA LYS A 20 2.582 -6.560 4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.335 -3.562 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.334 -4.494 5.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.170 -5.336 6.864 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.286 -5.077 5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.468 -2.770 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.930 -2.691 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.666 -2.488 8.449 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.921 -4.060 8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.323 -4.209 8.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.743 -5.059 7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.465 -3.535 7.201 1.00 0.00 H new ATOM 262 N ALA A 21 0.075 -6.799 4.394 1.00 0.00 N ATOM 263 CA ALA A 21 -1.319 -7.124 4.122 1.00 0.00 C ATOM 264 C ALA A 21 -2.257 -6.132 4.802 1.00 0.00 C ATOM 265 O ALA A 21 -1.963 -5.628 5.886 1.00 0.00 O ATOM 266 CB ALA A 21 -1.629 -8.542 4.576 1.00 0.00 C ATOM 0 H ALA A 21 0.487 -7.323 5.166 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.478 -7.056 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.674 -8.771 4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.989 -9.244 4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.446 -8.629 5.647 1.00 0.00 H new ATOM 272 N PHE A 22 -3.386 -5.854 4.158 1.00 0.00 N ATOM 273 CA PHE A 22 -4.366 -4.921 4.700 1.00 0.00 C ATOM 274 C PHE A 22 -5.780 -5.477 4.565 1.00 0.00 C ATOM 275 O PHE A 22 -5.987 -6.542 3.985 1.00 0.00 O ATOM 276 CB PHE A 22 -4.266 -3.571 3.986 1.00 0.00 C ATOM 277 CG PHE A 22 -3.032 -2.794 4.344 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.827 -3.050 3.710 1.00 0.00 C ATOM 279 CD2 PHE A 22 -3.076 -1.806 5.315 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.689 -2.336 4.037 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.943 -1.089 5.646 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.747 -1.355 5.007 1.00 0.00 C ATOM 0 H PHE A 22 -3.645 -6.262 3.260 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.150 -4.781 5.759 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.282 -3.737 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.145 -2.974 4.230 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.776 -3.817 2.951 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.008 -1.594 5.819 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.244 -2.545 3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.992 -0.321 6.404 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.141 -0.797 5.266 1.00 0.00 H new ATOM 292 N GLY A 23 -6.751 -4.747 5.105 1.00 0.00 N ATOM 293 CA GLY A 23 -8.134 -5.183 5.035 1.00 0.00 C ATOM 294 C GLY A 23 -9.048 -4.121 4.458 1.00 0.00 C ATOM 295 O GLY A 23 -9.945 -4.425 3.671 1.00 0.00 O ATOM 0 H GLY A 23 -6.605 -3.861 5.590 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.197 -6.083 4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.478 -5.451 6.034 1.00 0.00 H new ATOM 299 N ASP A 24 -8.822 -2.872 4.850 1.00 0.00 N ATOM 300 CA ASP A 24 -9.634 -1.760 4.367 1.00 0.00 C ATOM 301 C ASP A 24 -8.783 -0.770 3.577 1.00 0.00 C ATOM 302 O ASP A 24 -7.674 -0.427 3.984 1.00 0.00 O ATOM 303 CB ASP A 24 -10.311 -1.048 5.539 1.00 0.00 C ATOM 304 CG ASP A 24 -11.359 -0.052 5.084 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.018 0.842 4.280 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.519 -0.166 5.530 1.00 0.00 O ATOM 0 H ASP A 24 -8.084 -2.604 5.501 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.401 -2.162 3.705 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.776 -1.788 6.190 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.556 -0.531 6.132 1.00 0.00 H new ATOM 311 N ASN A 25 -9.311 -0.316 2.445 1.00 0.00 N ATOM 312 CA ASN A 25 -8.600 0.633 1.597 1.00 0.00 C ATOM 313 C ASN A 25 -8.103 1.824 2.411 1.00 0.00 C ATOM 314 O ASN A 25 -6.924 2.174 2.362 1.00 0.00 O ATOM 315 CB ASN A 25 -9.509 1.118 0.465 1.00 0.00 C ATOM 316 CG ASN A 25 -9.748 0.048 -0.583 1.00 0.00 C ATOM 317 OD1 ASN A 25 -10.683 -0.745 -0.475 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.900 0.021 -1.605 1.00 0.00 N ATOM 0 H ASN A 25 -10.229 -0.590 2.094 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.737 0.123 1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.465 1.435 0.881 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.061 1.992 -0.008 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.010 -0.677 -2.341 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.139 0.698 -1.654 1.00 0.00 H new ATOM 325 N SER A 26 -9.012 2.442 3.159 1.00 0.00 N ATOM 326 CA SER A 26 -8.667 3.596 3.981 1.00 0.00 C ATOM 327 C SER A 26 -7.279 3.433 4.592 1.00 0.00 C ATOM 328 O SER A 26 -6.485 4.373 4.619 1.00 0.00 O ATOM 329 CB SER A 26 -9.705 3.788 5.089 1.00 0.00 C ATOM 330 OG SER A 26 -9.708 5.125 5.559 1.00 0.00 O ATOM 0 H SER A 26 -9.992 2.163 3.213 1.00 0.00 H new ATOM 0 HA SER A 26 -8.661 4.478 3.341 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.695 3.529 4.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.490 3.109 5.915 1.00 0.00 H new ATOM 0 HG SER A 26 -10.381 5.222 6.265 1.00 0.00 H new ATOM 336 N SER A 27 -6.993 2.231 5.083 1.00 0.00 N ATOM 337 CA SER A 27 -5.702 1.943 5.698 1.00 0.00 C ATOM 338 C SER A 27 -4.611 1.823 4.639 1.00 0.00 C ATOM 339 O SER A 27 -3.546 2.431 4.758 1.00 0.00 O ATOM 340 CB SER A 27 -5.780 0.652 6.515 1.00 0.00 C ATOM 341 OG SER A 27 -6.833 0.710 7.461 1.00 0.00 O ATOM 0 H SER A 27 -7.638 1.441 5.067 1.00 0.00 H new ATOM 0 HA SER A 27 -5.450 2.770 6.362 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.933 -0.196 5.847 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.834 0.486 7.029 1.00 0.00 H new ATOM 0 HG SER A 27 -6.863 -0.127 7.969 1.00 0.00 H new ATOM 347 N CYS A 28 -4.883 1.037 3.604 1.00 0.00 N ATOM 348 CA CYS A 28 -3.925 0.836 2.523 1.00 0.00 C ATOM 349 C CYS A 28 -3.442 2.172 1.968 1.00 0.00 C ATOM 350 O CYS A 28 -2.257 2.348 1.683 1.00 0.00 O ATOM 351 CB CYS A 28 -4.553 0.002 1.405 1.00 0.00 C ATOM 352 SG CYS A 28 -3.361 -0.647 0.210 1.00 0.00 S ATOM 0 H CYS A 28 -5.760 0.528 3.490 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.066 0.300 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.096 -0.832 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.284 0.614 0.877 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.987 -1.340 -0.695 1.00 0.00 H new ATOM 358 N THR A 29 -4.369 3.113 1.816 1.00 0.00 N ATOM 359 CA THR A 29 -4.040 4.433 1.293 1.00 0.00 C ATOM 360 C THR A 29 -3.133 5.194 2.253 1.00 0.00 C ATOM 361 O THR A 29 -1.954 5.403 1.972 1.00 0.00 O ATOM 362 CB THR A 29 -5.309 5.266 1.032 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.077 5.378 2.235 1.00 0.00 O ATOM 364 CG2 THR A 29 -6.158 4.633 -0.060 1.00 0.00 C ATOM 0 H THR A 29 -5.354 2.985 2.048 1.00 0.00 H new ATOM 0 HA THR A 29 -3.516 4.278 0.350 1.00 0.00 H new ATOM 0 HB THR A 29 -5.003 6.259 0.702 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.965 4.566 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.048 5.239 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.581 4.576 -0.983 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.454 3.629 0.245 1.00 0.00 H new ATOM 372 N GLN A 30 -3.692 5.606 3.386 1.00 0.00 N ATOM 373 CA GLN A 30 -2.933 6.344 4.388 1.00 0.00 C ATOM 374 C GLN A 30 -1.537 5.753 4.558 1.00 0.00 C ATOM 375 O GLN A 30 -0.545 6.480 4.606 1.00 0.00 O ATOM 376 CB GLN A 30 -3.671 6.335 5.727 1.00 0.00 C ATOM 377 CG GLN A 30 -3.748 4.960 6.370 1.00 0.00 C ATOM 378 CD GLN A 30 -4.469 4.978 7.704 1.00 0.00 C ATOM 379 OE1 GLN A 30 -3.849 5.138 8.756 1.00 0.00 O ATOM 380 NE2 GLN A 30 -5.786 4.816 7.667 1.00 0.00 N ATOM 0 H GLN A 30 -4.668 5.441 3.633 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.832 7.374 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.172 7.020 6.412 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.682 6.714 5.578 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.260 4.275 5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.739 4.573 6.512 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.259 4.687 6.773 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.325 4.821 8.533 1.00 0.00 H new ATOM 389 N HIS A 31 -1.469 4.428 4.650 1.00 0.00 N ATOM 390 CA HIS A 31 -0.194 3.738 4.816 1.00 0.00 C ATOM 391 C HIS A 31 0.906 4.430 4.016 1.00 0.00 C ATOM 392 O HIS A 31 1.977 4.727 4.545 1.00 0.00 O ATOM 393 CB HIS A 31 -0.319 2.279 4.376 1.00 0.00 C ATOM 394 CG HIS A 31 0.971 1.683 3.906 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.072 1.531 4.722 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.333 1.197 2.695 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.056 0.980 4.033 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.633 0.767 2.801 1.00 0.00 N ATOM 0 H HIS A 31 -2.281 3.812 4.612 1.00 0.00 H new ATOM 0 HA HIS A 31 0.074 3.770 5.872 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.700 1.688 5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.054 2.212 3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.715 1.155 1.811 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.039 0.744 4.413 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.183 0.351 2.049 1.00 0.00 H new ATOM 406 N GLN A 32 0.633 4.683 2.740 1.00 0.00 N ATOM 407 CA GLN A 32 1.601 5.339 1.869 1.00 0.00 C ATOM 408 C GLN A 32 2.328 6.458 2.607 1.00 0.00 C ATOM 409 O GLN A 32 3.550 6.582 2.517 1.00 0.00 O ATOM 410 CB GLN A 32 0.904 5.900 0.628 1.00 0.00 C ATOM 411 CG GLN A 32 1.833 6.085 -0.560 1.00 0.00 C ATOM 412 CD GLN A 32 1.083 6.260 -1.866 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.145 6.180 -1.906 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.820 6.501 -2.945 1.00 0.00 N ATOM 0 H GLN A 32 -0.249 4.444 2.287 1.00 0.00 H new ATOM 0 HA GLN A 32 2.336 4.595 1.560 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.093 5.230 0.343 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.452 6.860 0.878 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.466 6.956 -0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.494 5.221 -0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.835 6.559 -2.867 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.370 6.628 -3.852 1.00 0.00 H new ATOM 423 N ARG A 33 1.570 7.270 3.336 1.00 0.00 N ATOM 424 CA ARG A 33 2.142 8.379 4.089 1.00 0.00 C ATOM 425 C ARG A 33 3.434 7.956 4.783 1.00 0.00 C ATOM 426 O ARG A 33 4.442 8.661 4.725 1.00 0.00 O ATOM 427 CB ARG A 33 1.139 8.893 5.123 1.00 0.00 C ATOM 428 CG ARG A 33 0.048 9.769 4.531 1.00 0.00 C ATOM 429 CD ARG A 33 0.452 11.235 4.524 1.00 0.00 C ATOM 430 NE ARG A 33 1.142 11.607 3.292 1.00 0.00 N ATOM 431 CZ ARG A 33 0.514 11.964 2.177 1.00 0.00 C ATOM 432 NH1 ARG A 33 -0.811 11.997 2.140 1.00 0.00 N ATOM 433 NH2 ARG A 33 1.211 12.289 1.096 1.00 0.00 N ATOM 0 H ARG A 33 0.558 7.180 3.421 1.00 0.00 H new ATOM 0 HA ARG A 33 2.373 9.181 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.678 8.042 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.674 9.459 5.885 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.167 9.445 3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.870 9.646 5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.436 11.856 4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.100 11.437 5.377 1.00 0.00 H new ATOM 0 HE ARG A 33 2.162 11.592 3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.351 11.748 2.969 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.291 12.271 1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.230 12.265 1.120 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.727 12.563 0.241 1.00 0.00 H new ATOM 447 N LEU A 34 3.396 6.802 5.440 1.00 0.00 N ATOM 448 CA LEU A 34 4.563 6.285 6.146 1.00 0.00 C ATOM 449 C LEU A 34 5.746 6.122 5.197 1.00 0.00 C ATOM 450 O LEU A 34 6.882 6.448 5.543 1.00 0.00 O ATOM 451 CB LEU A 34 4.233 4.943 6.802 1.00 0.00 C ATOM 452 CG LEU A 34 3.034 4.937 7.751 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.605 3.511 8.060 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.364 5.687 9.033 1.00 0.00 C ATOM 0 H LEU A 34 2.570 6.207 5.499 1.00 0.00 H new ATOM 0 HA LEU A 34 4.837 7.003 6.919 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.052 4.211 6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.110 4.606 7.355 1.00 0.00 H new ATOM 0 HG LEU A 34 2.204 5.446 7.260 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.751 3.527 8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.326 3.006 7.135 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.430 2.977 8.530 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.499 5.672 9.696 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.209 5.208 9.528 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.621 6.719 8.795 1.00 0.00 H new ATOM 466 N HIS A 35 5.471 5.618 3.998 1.00 0.00 N ATOM 467 CA HIS A 35 6.513 5.416 2.997 1.00 0.00 C ATOM 468 C HIS A 35 7.097 6.750 2.543 1.00 0.00 C ATOM 469 O HIS A 35 8.281 6.843 2.218 1.00 0.00 O ATOM 470 CB HIS A 35 5.953 4.655 1.795 1.00 0.00 C ATOM 471 CG HIS A 35 6.073 3.167 1.919 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.061 2.550 2.657 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.321 2.171 1.394 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.913 1.240 2.580 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.863 0.984 1.820 1.00 0.00 N ATOM 0 H HIS A 35 4.537 5.342 3.696 1.00 0.00 H new ATOM 0 HA HIS A 35 7.310 4.827 3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.903 4.917 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.475 4.980 0.895 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.792 3.031 3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.456 2.289 0.758 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.543 0.504 3.057 1.00 0.00 H new