USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 24 HIS : no HD1:sc= 0 K(o=0,f=-0.59) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -28:sc= -2.47 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= 0.257 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.35 K(o=-10,f=-14) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.9! X(o=-10!,f=-10) USER MOD Single : A 16 SER OG : rot -48:sc= 0.822 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.3! C(o=-2.3!,f=-6.1!) USER MOD Single : A 32 GLN : amide:sc= -1.2 K(o=-1.2,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.448 -5.079 1.673 1.00 0.00 N ATOM 117 CA PRO A 12 -8.896 -3.776 1.171 1.00 0.00 C ATOM 118 C PRO A 12 -7.761 -2.976 0.542 1.00 0.00 C ATOM 119 O PRO A 12 -7.882 -2.484 -0.580 1.00 0.00 O ATOM 120 CB PRO A 12 -9.416 -3.072 2.427 1.00 0.00 C ATOM 121 CG PRO A 12 -8.678 -3.711 3.552 1.00 0.00 C ATOM 122 CD PRO A 12 -8.458 -5.142 3.144 1.00 0.00 C ATOM 0 HA PRO A 12 -9.642 -3.877 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.226 -1.999 2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.493 -3.201 2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.729 -3.206 3.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.251 -3.653 4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.519 -5.532 3.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.252 -5.792 3.513 1.00 0.00 H new ATOM 130 N PHE A 13 -6.658 -2.848 1.272 1.00 0.00 N ATOM 131 CA PHE A 13 -5.501 -2.106 0.786 1.00 0.00 C ATOM 132 C PHE A 13 -4.244 -2.489 1.562 1.00 0.00 C ATOM 133 O PHE A 13 -4.249 -2.526 2.792 1.00 0.00 O ATOM 134 CB PHE A 13 -5.748 -0.601 0.902 1.00 0.00 C ATOM 135 CG PHE A 13 -7.118 -0.181 0.451 1.00 0.00 C ATOM 136 CD1 PHE A 13 -8.174 -0.140 1.347 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.350 0.171 -0.868 1.00 0.00 C ATOM 138 CE1 PHE A 13 -9.436 0.246 0.936 1.00 0.00 C ATOM 139 CE2 PHE A 13 -8.609 0.558 -1.285 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.654 0.595 -0.382 1.00 0.00 C ATOM 0 H PHE A 13 -6.541 -3.249 2.203 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.351 -2.362 -0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.607 -0.297 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.001 -0.072 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.009 -0.413 2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.537 0.143 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.250 0.275 1.645 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.776 0.831 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.639 0.896 -0.706 1.00 0.00 H new ATOM 150 N ILE A 14 -3.169 -2.772 0.833 1.00 0.00 N ATOM 151 CA ILE A 14 -1.906 -3.151 1.453 1.00 0.00 C ATOM 152 C ILE A 14 -0.771 -2.248 0.983 1.00 0.00 C ATOM 153 O ILE A 14 -0.697 -1.884 -0.191 1.00 0.00 O ATOM 154 CB ILE A 14 -1.543 -4.615 1.142 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.619 -5.557 1.687 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.182 -4.960 1.729 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.398 -7.006 1.316 1.00 0.00 C ATOM 0 H ILE A 14 -3.148 -2.746 -0.186 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.036 -3.038 2.529 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.492 -4.739 0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.651 -5.469 2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.592 -5.239 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.060 -5.998 1.501 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.577 -4.307 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.207 -4.823 2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.198 -7.615 1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.396 -7.107 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.440 -7.341 1.714 1.00 0.00 H new ATOM 169 N CYS A 15 0.114 -1.889 1.908 1.00 0.00 N ATOM 170 CA CYS A 15 1.247 -1.029 1.590 1.00 0.00 C ATOM 171 C CYS A 15 2.299 -1.789 0.786 1.00 0.00 C ATOM 172 O CYS A 15 2.753 -2.858 1.194 1.00 0.00 O ATOM 173 CB CYS A 15 1.871 -0.477 2.873 1.00 0.00 C ATOM 174 SG CYS A 15 3.114 0.826 2.595 1.00 0.00 S ATOM 0 H CYS A 15 0.068 -2.181 2.884 1.00 0.00 H new ATOM 0 HA CYS A 15 0.882 -0.199 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.079 -0.079 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.336 -1.297 3.420 1.00 0.00 H new ATOM 0 HG CYS A 15 3.671 0.654 1.433 1.00 0.00 H new ATOM 179 N SER A 16 2.680 -1.230 -0.357 1.00 0.00 N ATOM 180 CA SER A 16 3.675 -1.856 -1.220 1.00 0.00 C ATOM 181 C SER A 16 5.088 -1.500 -0.768 1.00 0.00 C ATOM 182 O SER A 16 5.992 -1.343 -1.588 1.00 0.00 O ATOM 183 CB SER A 16 3.467 -1.421 -2.672 1.00 0.00 C ATOM 184 OG SER A 16 4.361 -2.098 -3.540 1.00 0.00 O ATOM 0 H SER A 16 2.315 -0.344 -0.708 1.00 0.00 H new ATOM 0 HA SER A 16 3.552 -2.937 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.439 -1.625 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.617 -0.345 -2.758 1.00 0.00 H new ATOM 0 HG SER A 16 5.268 -2.061 -3.170 1.00 0.00 H new ATOM 190 N GLU A 17 5.269 -1.374 0.543 1.00 0.00 N ATOM 191 CA GLU A 17 6.571 -1.035 1.105 1.00 0.00 C ATOM 192 C GLU A 17 6.899 -1.930 2.296 1.00 0.00 C ATOM 193 O GLU A 17 7.953 -2.566 2.338 1.00 0.00 O ATOM 194 CB GLU A 17 6.600 0.434 1.533 1.00 0.00 C ATOM 195 CG GLU A 17 6.757 1.403 0.373 1.00 0.00 C ATOM 196 CD GLU A 17 8.169 1.427 -0.180 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.805 0.354 -0.228 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.638 2.519 -0.563 1.00 0.00 O ATOM 0 H GLU A 17 4.531 -1.502 1.235 1.00 0.00 H new ATOM 0 HA GLU A 17 7.324 -1.196 0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.679 0.666 2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.421 0.583 2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.064 1.128 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.483 2.405 0.702 1.00 0.00 H new ATOM 205 N CYS A 18 5.989 -1.974 3.264 1.00 0.00 N ATOM 206 CA CYS A 18 6.180 -2.789 4.457 1.00 0.00 C ATOM 207 C CYS A 18 5.244 -3.994 4.449 1.00 0.00 C ATOM 208 O CYS A 18 5.674 -5.129 4.648 1.00 0.00 O ATOM 209 CB CYS A 18 5.941 -1.952 5.716 1.00 0.00 C ATOM 210 SG CYS A 18 4.344 -1.076 5.733 1.00 0.00 S ATOM 0 H CYS A 18 5.112 -1.454 3.245 1.00 0.00 H new ATOM 0 HA CYS A 18 7.208 -3.150 4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.995 -2.603 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.745 -1.222 5.812 1.00 0.00 H new ATOM 0 HG CYS A 18 4.183 -0.444 4.608 1.00 0.00 H new ATOM 215 N GLY A 19 3.961 -3.737 4.215 1.00 0.00 N ATOM 216 CA GLY A 19 2.983 -4.810 4.185 1.00 0.00 C ATOM 217 C GLY A 19 1.891 -4.629 5.220 1.00 0.00 C ATOM 218 O GLY A 19 1.463 -5.592 5.857 1.00 0.00 O ATOM 0 H GLY A 19 3.581 -2.806 4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.534 -4.860 3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.487 -5.761 4.356 1.00 0.00 H new ATOM 222 N LYS A 20 1.439 -3.391 5.391 1.00 0.00 N ATOM 223 CA LYS A 20 0.390 -3.086 6.356 1.00 0.00 C ATOM 224 C LYS A 20 -0.970 -2.995 5.672 1.00 0.00 C ATOM 225 O LYS A 20 -1.057 -2.710 4.477 1.00 0.00 O ATOM 226 CB LYS A 20 0.699 -1.771 7.077 1.00 0.00 C ATOM 227 CG LYS A 20 0.076 -1.674 8.459 1.00 0.00 C ATOM 228 CD LYS A 20 0.635 -0.498 9.241 1.00 0.00 C ATOM 229 CE LYS A 20 0.420 -0.670 10.737 1.00 0.00 C ATOM 230 NZ LYS A 20 1.501 -1.483 11.362 1.00 0.00 N ATOM 0 H LYS A 20 1.783 -2.582 4.873 1.00 0.00 H new ATOM 0 HA LYS A 20 0.356 -3.895 7.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.780 -1.661 7.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.343 -0.940 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.005 -1.569 8.365 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.260 -2.598 9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.700 -0.396 9.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.156 0.423 8.907 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.380 0.310 11.213 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.543 -1.149 10.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.319 -1.578 12.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.523 -2.427 10.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.417 -1.013 11.216 1.00 0.00 H new ATOM 244 N VAL A 21 -2.029 -3.239 6.437 1.00 0.00 N ATOM 245 CA VAL A 21 -3.386 -3.182 5.904 1.00 0.00 C ATOM 246 C VAL A 21 -4.175 -2.039 6.532 1.00 0.00 C ATOM 247 O VAL A 21 -4.144 -1.843 7.747 1.00 0.00 O ATOM 248 CB VAL A 21 -4.139 -4.504 6.144 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.544 -4.430 5.568 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.368 -5.671 5.546 1.00 0.00 C ATOM 0 H VAL A 21 -1.974 -3.478 7.427 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.298 -3.012 4.831 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.222 -4.666 7.219 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.061 -5.373 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.092 -3.619 6.048 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.488 -4.245 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.914 -6.597 5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.252 -5.519 4.473 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.384 -5.734 6.012 1.00 0.00 H new ATOM 260 N PHE A 22 -4.883 -1.287 5.696 1.00 0.00 N ATOM 261 CA PHE A 22 -5.681 -0.162 6.169 1.00 0.00 C ATOM 262 C PHE A 22 -7.117 -0.263 5.663 1.00 0.00 C ATOM 263 O PHE A 22 -7.356 -0.505 4.479 1.00 0.00 O ATOM 264 CB PHE A 22 -5.060 1.160 5.712 1.00 0.00 C ATOM 265 CG PHE A 22 -3.680 1.394 6.258 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.568 0.884 5.607 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.495 2.124 7.421 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.298 1.097 6.107 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.227 2.341 7.925 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.127 1.827 7.267 1.00 0.00 C ATOM 0 H PHE A 22 -4.920 -1.436 4.688 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.695 -0.192 7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.019 1.176 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.708 1.982 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.696 0.314 4.699 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.352 2.528 7.940 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.439 0.693 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.096 2.912 8.832 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.135 1.996 7.659 1.00 0.00 H new ATOM 280 N THR A 23 -8.072 -0.077 6.569 1.00 0.00 N ATOM 281 CA THR A 23 -9.485 -0.149 6.217 1.00 0.00 C ATOM 282 C THR A 23 -9.831 0.858 5.126 1.00 0.00 C ATOM 283 O THR A 23 -10.502 0.523 4.149 1.00 0.00 O ATOM 284 CB THR A 23 -10.383 0.109 7.442 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.963 -0.712 8.538 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.840 -0.180 7.114 1.00 0.00 C ATOM 0 H THR A 23 -7.892 0.125 7.553 1.00 0.00 H new ATOM 0 HA THR A 23 -9.668 -1.158 5.848 1.00 0.00 H new ATOM 0 HB THR A 23 -10.291 1.159 7.719 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.537 -0.541 9.314 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.455 0.009 7.994 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.164 0.466 6.298 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.946 -1.223 6.815 1.00 0.00 H new ATOM 294 N HIS A 24 -9.370 2.093 5.299 1.00 0.00 N ATOM 295 CA HIS A 24 -9.631 3.149 4.327 1.00 0.00 C ATOM 296 C HIS A 24 -8.458 3.302 3.363 1.00 0.00 C ATOM 297 O HIS A 24 -7.300 3.129 3.745 1.00 0.00 O ATOM 298 CB HIS A 24 -9.895 4.475 5.042 1.00 0.00 C ATOM 299 CG HIS A 24 -10.827 5.381 4.298 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.393 6.350 3.419 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.179 5.459 4.304 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.436 6.987 2.919 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.532 6.465 3.439 1.00 0.00 N ATOM 0 H HIS A 24 -8.814 2.387 6.102 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.516 2.871 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.311 4.270 6.028 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.947 4.990 5.197 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.854 4.844 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.399 7.797 2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.486 6.761 3.232 1.00 0.00 H new ATOM 311 N LYS A 25 -8.765 3.627 2.112 1.00 0.00 N ATOM 312 CA LYS A 25 -7.738 3.804 1.093 1.00 0.00 C ATOM 313 C LYS A 25 -6.858 5.009 1.411 1.00 0.00 C ATOM 314 O LYS A 25 -5.631 4.908 1.427 1.00 0.00 O ATOM 315 CB LYS A 25 -8.382 3.979 -0.285 1.00 0.00 C ATOM 316 CG LYS A 25 -7.376 4.164 -1.407 1.00 0.00 C ATOM 317 CD LYS A 25 -8.025 3.997 -2.771 1.00 0.00 C ATOM 318 CE LYS A 25 -7.026 4.224 -3.895 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.695 4.308 -5.223 1.00 0.00 N ATOM 0 H LYS A 25 -9.718 3.773 1.779 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.113 2.911 1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.999 3.107 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.047 4.842 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.928 5.155 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.569 3.440 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.447 2.995 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.852 4.700 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.472 5.144 -3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.300 3.411 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.980 4.463 -5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.203 3.420 -5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.370 5.099 -5.222 1.00 0.00 H new ATOM 333 N THR A 26 -7.493 6.149 1.664 1.00 0.00 N ATOM 334 CA THR A 26 -6.768 7.373 1.982 1.00 0.00 C ATOM 335 C THR A 26 -5.780 7.147 3.121 1.00 0.00 C ATOM 336 O THR A 26 -4.613 7.524 3.027 1.00 0.00 O ATOM 337 CB THR A 26 -7.730 8.511 2.371 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.715 8.691 1.347 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.971 9.812 2.584 1.00 0.00 C ATOM 0 H THR A 26 -8.508 6.250 1.655 1.00 0.00 H new ATOM 0 HA THR A 26 -6.223 7.659 1.083 1.00 0.00 H new ATOM 0 HB THR A 26 -8.222 8.238 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.324 9.415 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.671 10.601 2.858 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.241 9.681 3.383 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.456 10.087 1.664 1.00 0.00 H new ATOM 347 N ASN A 27 -6.256 6.528 4.197 1.00 0.00 N ATOM 348 CA ASN A 27 -5.414 6.252 5.355 1.00 0.00 C ATOM 349 C ASN A 27 -4.106 5.590 4.931 1.00 0.00 C ATOM 350 O ASN A 27 -3.031 5.951 5.411 1.00 0.00 O ATOM 351 CB ASN A 27 -6.155 5.354 6.348 1.00 0.00 C ATOM 352 CG ASN A 27 -7.454 5.972 6.829 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.963 6.919 6.229 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.996 5.437 7.916 1.00 0.00 N ATOM 0 H ASN A 27 -7.220 6.208 4.291 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.180 7.201 5.838 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.365 4.393 5.878 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.511 5.156 7.205 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.870 5.810 8.287 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.539 4.653 8.381 1.00 0.00 H new ATOM 361 N LEU A 28 -4.206 4.620 4.029 1.00 0.00 N ATOM 362 CA LEU A 28 -3.032 3.907 3.538 1.00 0.00 C ATOM 363 C LEU A 28 -2.074 4.859 2.829 1.00 0.00 C ATOM 364 O LEU A 28 -0.880 4.892 3.130 1.00 0.00 O ATOM 365 CB LEU A 28 -3.452 2.786 2.587 1.00 0.00 C ATOM 366 CG LEU A 28 -2.341 2.186 1.724 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.480 1.239 2.545 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.930 1.467 0.520 1.00 0.00 C ATOM 0 H LEU A 28 -5.088 4.309 3.623 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.516 3.473 4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.899 1.985 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.230 3.169 1.927 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.709 2.998 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.695 0.822 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.028 1.784 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.099 0.431 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.125 1.047 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.586 0.665 0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.502 2.173 -0.081 1.00 0.00 H new ATOM 380 N ILE A 29 -2.605 5.633 1.889 1.00 0.00 N ATOM 381 CA ILE A 29 -1.797 6.588 1.140 1.00 0.00 C ATOM 382 C ILE A 29 -0.989 7.479 2.077 1.00 0.00 C ATOM 383 O ILE A 29 0.180 7.768 1.820 1.00 0.00 O ATOM 384 CB ILE A 29 -2.671 7.474 0.233 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.451 6.612 -0.762 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.810 8.492 -0.501 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.661 7.307 -1.345 1.00 0.00 C ATOM 0 H ILE A 29 -3.591 5.618 1.628 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.115 6.007 0.519 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.385 8.012 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.786 6.316 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.772 5.697 -0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.442 9.111 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.296 9.124 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.075 7.972 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.165 6.637 -2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.347 7.579 -0.542 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.345 8.207 -1.872 1.00 0.00 H new ATOM 399 N ILE A 30 -1.619 7.909 3.165 1.00 0.00 N ATOM 400 CA ILE A 30 -0.958 8.765 4.142 1.00 0.00 C ATOM 401 C ILE A 30 0.187 8.029 4.831 1.00 0.00 C ATOM 402 O ILE A 30 1.248 8.603 5.077 1.00 0.00 O ATOM 403 CB ILE A 30 -1.947 9.268 5.210 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.078 10.063 4.555 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.223 10.120 6.243 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.305 10.200 5.430 1.00 0.00 C ATOM 0 H ILE A 30 -2.586 7.679 3.392 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.561 9.620 3.596 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.380 8.406 5.717 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.712 11.057 4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.360 9.577 3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.935 10.468 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.449 9.525 6.728 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.765 10.978 5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.066 10.775 4.902 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.696 9.210 5.666 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.038 10.714 6.353 1.00 0.00 H new ATOM 418 N HIS A 31 -0.036 6.755 5.138 1.00 0.00 N ATOM 419 CA HIS A 31 0.978 5.940 5.797 1.00 0.00 C ATOM 420 C HIS A 31 2.172 5.709 4.876 1.00 0.00 C ATOM 421 O HIS A 31 3.322 5.881 5.280 1.00 0.00 O ATOM 422 CB HIS A 31 0.384 4.598 6.227 1.00 0.00 C ATOM 423 CG HIS A 31 1.390 3.490 6.292 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.915 3.019 7.477 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.966 2.759 5.310 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.772 2.047 7.220 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.821 1.869 5.912 1.00 0.00 N ATOM 0 H HIS A 31 -0.909 6.265 4.941 1.00 0.00 H new ATOM 0 HA HIS A 31 1.322 6.477 6.681 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.081 4.713 7.206 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.406 4.320 5.530 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.787 2.857 4.250 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.337 1.492 7.955 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.400 1.182 5.428 1.00 0.00 H new ATOM 435 N GLN A 32 1.891 5.317 3.637 1.00 0.00 N ATOM 436 CA GLN A 32 2.942 5.061 2.660 1.00 0.00 C ATOM 437 C GLN A 32 3.955 6.201 2.638 1.00 0.00 C ATOM 438 O GLN A 32 5.086 6.033 2.182 1.00 0.00 O ATOM 439 CB GLN A 32 2.339 4.872 1.267 1.00 0.00 C ATOM 440 CG GLN A 32 1.676 3.518 1.069 1.00 0.00 C ATOM 441 CD GLN A 32 0.813 3.467 -0.176 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.198 4.164 -0.273 1.00 0.00 O ATOM 443 NE2 GLN A 32 1.208 2.641 -1.137 1.00 0.00 N ATOM 0 H GLN A 32 0.944 5.170 3.287 1.00 0.00 H new ATOM 0 HA GLN A 32 3.458 4.146 2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.604 5.657 1.089 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.124 4.995 0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.444 2.747 1.006 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.064 3.287 1.941 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.052 2.082 -1.014 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.667 2.565 -1.998 1.00 0.00 H new ATOM 452 N LYS A 33 3.541 7.362 3.134 1.00 0.00 N ATOM 453 CA LYS A 33 4.411 8.532 3.173 1.00 0.00 C ATOM 454 C LYS A 33 5.720 8.212 3.889 1.00 0.00 C ATOM 455 O LYS A 33 6.770 8.764 3.557 1.00 0.00 O ATOM 456 CB LYS A 33 3.705 9.695 3.874 1.00 0.00 C ATOM 457 CG LYS A 33 2.420 10.127 3.190 1.00 0.00 C ATOM 458 CD LYS A 33 2.683 11.160 2.108 1.00 0.00 C ATOM 459 CE LYS A 33 1.431 11.961 1.785 1.00 0.00 C ATOM 460 NZ LYS A 33 0.350 11.099 1.230 1.00 0.00 N ATOM 0 H LYS A 33 2.608 7.518 3.515 1.00 0.00 H new ATOM 0 HA LYS A 33 4.639 8.819 2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.481 9.407 4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.385 10.546 3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.930 9.257 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.734 10.540 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.474 11.835 2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.040 10.661 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.073 12.456 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.676 12.744 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.043 11.542 0.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.740 10.166 0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.403 10.987 1.939 1.00 0.00 H new ATOM 474 N ILE A 34 5.650 7.318 4.869 1.00 0.00 N ATOM 475 CA ILE A 34 6.831 6.925 5.629 1.00 0.00 C ATOM 476 C ILE A 34 7.863 6.252 4.730 1.00 0.00 C ATOM 477 O ILE A 34 9.000 6.017 5.141 1.00 0.00 O ATOM 478 CB ILE A 34 6.466 5.968 6.779 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.067 4.598 6.226 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.341 6.554 7.619 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.954 3.527 7.288 1.00 0.00 C ATOM 0 H ILE A 34 4.789 6.852 5.156 1.00 0.00 H new ATOM 0 HA ILE A 34 7.257 7.837 6.047 1.00 0.00 H new ATOM 0 HB ILE A 34 7.341 5.840 7.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.111 4.688 5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.802 4.286 5.484 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.094 5.866 8.428 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.659 7.508 8.039 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.462 6.708 6.993 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.668 2.583 6.824 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.915 3.409 7.789 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.198 3.816 8.018 1.00 0.00 H new ATOM 493 N HIS A 35 7.460 5.945 3.501 1.00 0.00 N ATOM 494 CA HIS A 35 8.351 5.301 2.543 1.00 0.00 C ATOM 495 C HIS A 35 8.672 6.239 1.384 1.00 0.00 C ATOM 496 O HIS A 35 9.769 6.200 0.825 1.00 0.00 O ATOM 497 CB HIS A 35 7.718 4.014 2.012 1.00 0.00 C ATOM 498 CG HIS A 35 7.243 3.090 3.091 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.093 2.488 3.994 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.998 2.668 3.409 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.391 1.734 4.821 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.116 1.826 4.488 1.00 0.00 N ATOM 0 H HIS A 35 6.522 6.132 3.145 1.00 0.00 H new ATOM 0 HA HIS A 35 9.280 5.055 3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.876 4.271 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.445 3.491 1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.081 2.942 2.908 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.791 1.143 5.631 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.345 1.350 4.956 1.00 0.00 H new