USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 26 SER OG : rot 180:sc=-0.00535 USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=-0.0054,f=-0.0054) USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= -1.43 USER MOD Set 2.2: A 18 CYS SG : rot 174:sc= 0.0669 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -118:sc= -1.17 (180deg=-2.15!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -1.16 K(o=-6.8,f=-9.8!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -3.12 X(o=-6.8,f=-6.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0274 X(o=-0.027,f=-0.28) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0656) USER MOD Single : A 29 ASN : amide:sc=-0.00584 X(o=-0.0058,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.510 -8.569 -7.617 1.00 0.00 N ATOM 125 CA PRO A 12 8.265 -7.950 -8.923 1.00 0.00 C ATOM 126 C PRO A 12 7.470 -6.653 -8.810 1.00 0.00 C ATOM 127 O PRO A 12 7.782 -5.663 -9.472 1.00 0.00 O ATOM 128 CB PRO A 12 7.453 -9.010 -9.671 1.00 0.00 C ATOM 129 CG PRO A 12 6.789 -9.805 -8.600 1.00 0.00 C ATOM 130 CD PRO A 12 7.745 -9.814 -7.438 1.00 0.00 C ATOM 0 HA PRO A 12 9.193 -7.672 -9.423 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.721 -8.552 -10.335 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.095 -9.637 -10.289 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.835 -9.359 -8.317 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.579 -10.819 -8.940 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.218 -9.828 -6.484 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.393 -10.690 -7.457 1.00 0.00 H new ATOM 138 N TYR A 13 6.444 -6.665 -7.967 1.00 0.00 N ATOM 139 CA TYR A 13 5.603 -5.490 -7.769 1.00 0.00 C ATOM 140 C TYR A 13 6.113 -4.646 -6.605 1.00 0.00 C ATOM 141 O TYR A 13 6.275 -5.141 -5.489 1.00 0.00 O ATOM 142 CB TYR A 13 4.155 -5.911 -7.513 1.00 0.00 C ATOM 143 CG TYR A 13 3.579 -6.792 -8.598 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.359 -6.298 -9.878 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.256 -8.119 -8.344 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.832 -7.099 -10.872 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.730 -8.928 -9.333 1.00 0.00 C ATOM 148 CZ TYR A 13 2.520 -8.413 -10.595 1.00 0.00 C ATOM 149 OH TYR A 13 1.996 -9.215 -11.583 1.00 0.00 O ATOM 0 H TYR A 13 6.174 -7.475 -7.409 1.00 0.00 H new ATOM 0 HA TYR A 13 5.644 -4.887 -8.676 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.102 -6.440 -6.561 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.538 -5.018 -7.416 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.604 -5.270 -10.099 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.419 -8.525 -7.357 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.665 -6.698 -11.861 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.485 -9.958 -9.119 1.00 0.00 H new ATOM 0 HH TYR A 13 1.833 -10.112 -11.224 1.00 0.00 H new ATOM 159 N ILE A 14 6.364 -3.369 -6.875 1.00 0.00 N ATOM 160 CA ILE A 14 6.853 -2.455 -5.851 1.00 0.00 C ATOM 161 C ILE A 14 6.390 -1.027 -6.121 1.00 0.00 C ATOM 162 O ILE A 14 6.740 -0.432 -7.141 1.00 0.00 O ATOM 163 CB ILE A 14 8.391 -2.476 -5.765 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.886 -3.888 -5.449 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.877 -1.490 -4.714 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.384 -4.048 -5.585 1.00 0.00 C ATOM 0 H ILE A 14 6.237 -2.945 -7.794 1.00 0.00 H new ATOM 0 HA ILE A 14 6.439 -2.795 -4.902 1.00 0.00 H new ATOM 0 HB ILE A 14 8.798 -2.176 -6.731 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.592 -4.148 -4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.391 -4.595 -6.115 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.966 -1.517 -4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.550 -0.485 -4.980 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.464 -1.761 -3.742 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.664 -5.074 -5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.683 -3.820 -6.608 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.887 -3.366 -4.899 1.00 0.00 H new ATOM 178 N CYS A 15 5.602 -0.482 -5.201 1.00 0.00 N ATOM 179 CA CYS A 15 5.091 0.876 -5.338 1.00 0.00 C ATOM 180 C CYS A 15 6.233 1.872 -5.514 1.00 0.00 C ATOM 181 O CYS A 15 7.027 2.090 -4.600 1.00 0.00 O ATOM 182 CB CYS A 15 4.254 1.255 -4.114 1.00 0.00 C ATOM 183 SG CYS A 15 3.119 2.652 -4.392 1.00 0.00 S ATOM 0 H CYS A 15 5.303 -0.961 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 15 4.461 0.912 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.674 0.387 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.925 1.504 -3.292 1.00 0.00 H new ATOM 0 HG CYS A 15 3.265 3.526 -3.440 1.00 0.00 H new ATOM 188 N ASN A 16 6.309 2.473 -6.697 1.00 0.00 N ATOM 189 CA ASN A 16 7.355 3.446 -6.994 1.00 0.00 C ATOM 190 C ASN A 16 6.925 4.850 -6.578 1.00 0.00 C ATOM 191 O ASN A 16 7.427 5.843 -7.103 1.00 0.00 O ATOM 192 CB ASN A 16 7.691 3.424 -8.486 1.00 0.00 C ATOM 193 CG ASN A 16 9.130 3.817 -8.760 1.00 0.00 C ATOM 194 OD1 ASN A 16 10.057 3.288 -8.147 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.323 4.750 -9.686 1.00 0.00 N ATOM 0 H ASN A 16 5.660 2.304 -7.465 1.00 0.00 H new ATOM 0 HA ASN A 16 8.244 3.174 -6.424 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.508 2.425 -8.882 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.024 4.104 -9.016 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.269 5.055 -9.913 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.525 5.162 -10.169 1.00 0.00 H new ATOM 202 N GLU A 17 5.994 4.922 -5.632 1.00 0.00 N ATOM 203 CA GLU A 17 5.498 6.205 -5.147 1.00 0.00 C ATOM 204 C GLU A 17 5.908 6.432 -3.695 1.00 0.00 C ATOM 205 O GLU A 17 6.320 7.530 -3.319 1.00 0.00 O ATOM 206 CB GLU A 17 3.975 6.268 -5.274 1.00 0.00 C ATOM 207 CG GLU A 17 3.488 6.378 -6.709 1.00 0.00 C ATOM 208 CD GLU A 17 1.976 6.329 -6.818 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.326 7.345 -6.496 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.444 5.275 -7.225 1.00 0.00 O ATOM 0 H GLU A 17 5.569 4.109 -5.187 1.00 0.00 H new ATOM 0 HA GLU A 17 5.939 6.992 -5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.544 5.376 -4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.607 7.123 -4.708 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.849 7.311 -7.141 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.917 5.567 -7.298 1.00 0.00 H new ATOM 217 N CYS A 18 5.792 5.387 -2.883 1.00 0.00 N ATOM 218 CA CYS A 18 6.149 5.471 -1.471 1.00 0.00 C ATOM 219 C CYS A 18 7.325 4.553 -1.152 1.00 0.00 C ATOM 220 O CYS A 18 8.225 4.919 -0.398 1.00 0.00 O ATOM 221 CB CYS A 18 4.948 5.102 -0.598 1.00 0.00 C ATOM 222 SG CYS A 18 4.399 3.375 -0.779 1.00 0.00 S ATOM 0 H CYS A 18 5.453 4.471 -3.178 1.00 0.00 H new ATOM 0 HA CYS A 18 6.444 6.498 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.202 5.283 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.117 5.764 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 18 3.465 3.123 0.089 1.00 0.00 H new ATOM 227 N GLY A 19 7.310 3.357 -1.734 1.00 0.00 N ATOM 228 CA GLY A 19 8.380 2.406 -1.499 1.00 0.00 C ATOM 229 C GLY A 19 7.885 1.121 -0.864 1.00 0.00 C ATOM 230 O GLY A 19 8.506 0.598 0.062 1.00 0.00 O ATOM 0 H GLY A 19 6.577 3.031 -2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.871 2.175 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.131 2.861 -0.853 1.00 0.00 H new ATOM 234 N LYS A 20 6.763 0.612 -1.361 1.00 0.00 N ATOM 235 CA LYS A 20 6.184 -0.619 -0.837 1.00 0.00 C ATOM 236 C LYS A 20 6.362 -1.768 -1.824 1.00 0.00 C ATOM 237 O LYS A 20 6.616 -1.548 -3.008 1.00 0.00 O ATOM 238 CB LYS A 20 4.697 -0.419 -0.534 1.00 0.00 C ATOM 239 CG LYS A 20 4.108 -1.494 0.362 1.00 0.00 C ATOM 240 CD LYS A 20 2.800 -1.043 0.989 1.00 0.00 C ATOM 241 CE LYS A 20 3.039 -0.198 2.231 1.00 0.00 C ATOM 242 NZ LYS A 20 3.236 1.239 1.894 1.00 0.00 N ATOM 0 H LYS A 20 6.236 1.033 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 20 6.706 -0.872 0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.559 0.553 -0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.143 -0.397 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.940 -2.401 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.821 -1.745 1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.226 -0.469 0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.201 -1.915 1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.191 -0.299 2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.916 -0.570 2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.188 1.537 2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.134 1.372 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.524 1.813 2.390 1.00 0.00 H new ATOM 256 N SER A 21 6.226 -2.994 -1.329 1.00 0.00 N ATOM 257 CA SER A 21 6.374 -4.178 -2.168 1.00 0.00 C ATOM 258 C SER A 21 5.112 -5.033 -2.129 1.00 0.00 C ATOM 259 O SER A 21 4.375 -5.028 -1.142 1.00 0.00 O ATOM 260 CB SER A 21 7.578 -5.004 -1.711 1.00 0.00 C ATOM 261 OG SER A 21 7.450 -5.385 -0.353 1.00 0.00 O ATOM 0 H SER A 21 6.014 -3.194 -0.352 1.00 0.00 H new ATOM 0 HA SER A 21 6.536 -3.848 -3.194 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.670 -5.894 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.492 -4.425 -1.845 1.00 0.00 H new ATOM 0 HG SER A 21 8.231 -5.913 -0.086 1.00 0.00 H new ATOM 267 N PHE A 22 4.868 -5.768 -3.209 1.00 0.00 N ATOM 268 CA PHE A 22 3.695 -6.628 -3.300 1.00 0.00 C ATOM 269 C PHE A 22 4.012 -7.900 -4.081 1.00 0.00 C ATOM 270 O PHE A 22 5.090 -8.032 -4.661 1.00 0.00 O ATOM 271 CB PHE A 22 2.539 -5.881 -3.969 1.00 0.00 C ATOM 272 CG PHE A 22 2.134 -4.630 -3.243 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.827 -3.446 -3.437 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.061 -4.638 -2.367 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.457 -2.292 -2.771 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.686 -3.488 -1.698 1.00 0.00 C ATOM 277 CZ PHE A 22 1.386 -2.314 -1.899 1.00 0.00 C ATOM 0 H PHE A 22 5.468 -5.785 -4.034 1.00 0.00 H new ATOM 0 HA PHE A 22 3.401 -6.907 -2.288 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.825 -5.623 -4.989 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.678 -6.546 -4.038 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.666 -3.424 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.511 -5.553 -2.205 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.004 -1.375 -2.932 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.153 -3.507 -1.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.096 -1.415 -1.375 1.00 0.00 H new ATOM 287 N ILE A 23 3.066 -8.833 -4.089 1.00 0.00 N ATOM 288 CA ILE A 23 3.244 -10.094 -4.798 1.00 0.00 C ATOM 289 C ILE A 23 2.359 -10.158 -6.038 1.00 0.00 C ATOM 290 O ILE A 23 2.616 -10.935 -6.957 1.00 0.00 O ATOM 291 CB ILE A 23 2.927 -11.299 -3.893 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.513 -11.178 -3.322 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.950 -11.402 -2.771 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.026 -12.437 -2.640 1.00 0.00 C ATOM 0 H ILE A 23 2.169 -8.739 -3.613 1.00 0.00 H new ATOM 0 HA ILE A 23 4.291 -10.141 -5.099 1.00 0.00 H new ATOM 0 HB ILE A 23 2.980 -12.208 -4.492 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.488 -10.355 -2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.825 -10.922 -4.128 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.713 -12.258 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.945 -11.530 -3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.926 -10.492 -2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.017 -12.278 -2.260 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.018 -13.259 -3.356 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.691 -12.683 -1.812 1.00 0.00 H new ATOM 306 N GLN A 24 1.316 -9.334 -6.057 1.00 0.00 N ATOM 307 CA GLN A 24 0.393 -9.296 -7.185 1.00 0.00 C ATOM 308 C GLN A 24 0.285 -7.884 -7.752 1.00 0.00 C ATOM 309 O GLN A 24 0.702 -6.915 -7.118 1.00 0.00 O ATOM 310 CB GLN A 24 -0.989 -9.794 -6.757 1.00 0.00 C ATOM 311 CG GLN A 24 -1.014 -11.266 -6.379 1.00 0.00 C ATOM 312 CD GLN A 24 -2.393 -11.881 -6.521 1.00 0.00 C ATOM 313 OE1 GLN A 24 -3.268 -11.671 -5.681 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.593 -12.646 -7.588 1.00 0.00 N ATOM 0 H GLN A 24 1.089 -8.684 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 24 0.782 -9.952 -7.964 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.332 -9.203 -5.908 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.695 -9.624 -7.570 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.311 -11.811 -7.008 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.674 -11.379 -5.350 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.839 -12.793 -8.259 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.501 -13.087 -7.737 1.00 0.00 H new ATOM 323 N LYS A 25 -0.278 -7.775 -8.951 1.00 0.00 N ATOM 324 CA LYS A 25 -0.443 -6.483 -9.605 1.00 0.00 C ATOM 325 C LYS A 25 -1.608 -5.710 -8.996 1.00 0.00 C ATOM 326 O LYS A 25 -1.483 -4.526 -8.681 1.00 0.00 O ATOM 327 CB LYS A 25 -0.671 -6.673 -11.106 1.00 0.00 C ATOM 328 CG LYS A 25 -1.064 -5.395 -11.828 1.00 0.00 C ATOM 329 CD LYS A 25 -1.905 -5.687 -13.059 1.00 0.00 C ATOM 330 CE LYS A 25 -1.035 -5.951 -14.279 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.635 -7.382 -14.375 1.00 0.00 N ATOM 0 H LYS A 25 -0.628 -8.567 -9.490 1.00 0.00 H new ATOM 0 HA LYS A 25 0.470 -5.908 -9.453 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.239 -7.069 -11.556 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.451 -7.419 -11.255 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.622 -4.750 -11.150 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.166 -4.850 -12.120 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.540 -6.552 -12.870 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.566 -4.843 -13.258 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.577 -5.664 -15.180 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.143 -5.327 -14.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.395 -7.447 -14.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.909 -7.878 -13.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.112 -7.822 -15.188 1.00 0.00 H new ATOM 345 N SER A 26 -2.740 -6.387 -8.832 1.00 0.00 N ATOM 346 CA SER A 26 -3.929 -5.762 -8.263 1.00 0.00 C ATOM 347 C SER A 26 -3.645 -5.231 -6.862 1.00 0.00 C ATOM 348 O SER A 26 -4.068 -4.131 -6.505 1.00 0.00 O ATOM 349 CB SER A 26 -5.084 -6.764 -8.217 1.00 0.00 C ATOM 350 OG SER A 26 -4.761 -7.878 -7.403 1.00 0.00 O ATOM 0 H SER A 26 -2.859 -7.368 -9.085 1.00 0.00 H new ATOM 0 HA SER A 26 -4.210 -4.923 -8.900 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.979 -6.275 -7.831 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.316 -7.103 -9.227 1.00 0.00 H new ATOM 0 HG SER A 26 -5.516 -8.503 -7.389 1.00 0.00 H new ATOM 356 N HIS A 27 -2.925 -6.020 -6.071 1.00 0.00 N ATOM 357 CA HIS A 27 -2.583 -5.630 -4.707 1.00 0.00 C ATOM 358 C HIS A 27 -1.744 -4.356 -4.701 1.00 0.00 C ATOM 359 O HIS A 27 -1.786 -3.577 -3.748 1.00 0.00 O ATOM 360 CB HIS A 27 -1.825 -6.758 -4.007 1.00 0.00 C ATOM 361 CG HIS A 27 -2.720 -7.798 -3.406 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.507 -8.344 -2.157 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.837 -8.391 -3.888 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.453 -9.229 -1.899 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.273 -9.276 -2.933 1.00 0.00 N ATOM 0 H HIS A 27 -2.567 -6.933 -6.351 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.510 -5.436 -4.167 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.157 -7.236 -4.724 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.199 -6.332 -3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.299 -8.203 -4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.541 -9.815 -0.996 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.097 -9.873 -3.010 1.00 0.00 H new ATOM 373 N LEU A 28 -0.981 -4.151 -5.769 1.00 0.00 N ATOM 374 CA LEU A 28 -0.130 -2.972 -5.887 1.00 0.00 C ATOM 375 C LEU A 28 -0.917 -1.786 -6.437 1.00 0.00 C ATOM 376 O LEU A 28 -0.789 -0.664 -5.949 1.00 0.00 O ATOM 377 CB LEU A 28 1.065 -3.270 -6.794 1.00 0.00 C ATOM 378 CG LEU A 28 1.757 -2.055 -7.413 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.671 -1.386 -6.397 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.542 -2.461 -8.652 1.00 0.00 C ATOM 0 H LEU A 28 -0.934 -4.786 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 28 0.232 -2.714 -4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.803 -3.829 -6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.730 -3.922 -7.600 1.00 0.00 H new ATOM 0 HG LEU A 28 0.992 -1.338 -7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.155 -0.523 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.084 -1.059 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.430 -2.096 -6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.028 -1.583 -9.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.298 -3.197 -8.379 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.863 -2.894 -9.387 1.00 0.00 H new ATOM 392 N ASN A 29 -1.732 -2.044 -7.454 1.00 0.00 N ATOM 393 CA ASN A 29 -2.541 -0.998 -8.069 1.00 0.00 C ATOM 394 C ASN A 29 -3.563 -0.447 -7.079 1.00 0.00 C ATOM 395 O ASN A 29 -3.879 0.743 -7.095 1.00 0.00 O ATOM 396 CB ASN A 29 -3.256 -1.539 -9.308 1.00 0.00 C ATOM 397 CG ASN A 29 -3.616 -0.444 -10.294 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.790 -0.124 -10.482 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.604 0.137 -10.928 1.00 0.00 N ATOM 0 H ASN A 29 -1.850 -2.968 -7.870 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.876 -0.187 -8.366 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.618 -2.272 -9.801 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.163 -2.061 -9.002 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.784 0.881 -11.602 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.647 -0.161 -10.741 1.00 0.00 H new ATOM 406 N ARG A 30 -4.075 -1.320 -6.218 1.00 0.00 N ATOM 407 CA ARG A 30 -5.060 -0.922 -5.221 1.00 0.00 C ATOM 408 C ARG A 30 -4.430 -0.021 -4.162 1.00 0.00 C ATOM 409 O ARG A 30 -5.024 0.973 -3.744 1.00 0.00 O ATOM 410 CB ARG A 30 -5.673 -2.156 -4.556 1.00 0.00 C ATOM 411 CG ARG A 30 -4.719 -2.881 -3.620 1.00 0.00 C ATOM 412 CD ARG A 30 -5.426 -3.983 -2.848 1.00 0.00 C ATOM 413 NE ARG A 30 -4.603 -4.504 -1.760 1.00 0.00 N ATOM 414 CZ ARG A 30 -5.089 -5.198 -0.737 1.00 0.00 C ATOM 415 NH1 ARG A 30 -6.388 -5.454 -0.664 1.00 0.00 N ATOM 416 NH2 ARG A 30 -4.276 -5.638 0.214 1.00 0.00 N ATOM 0 H ARG A 30 -3.824 -2.308 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.846 -0.363 -5.728 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.558 -1.855 -3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.005 -2.848 -5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.897 -3.308 -4.195 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.282 -2.168 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.362 -3.598 -2.442 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.683 -4.795 -3.529 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.599 -4.325 -1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.016 -5.118 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.759 -5.987 0.122 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.276 -5.444 0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.651 -6.171 0.999 1.00 0.00 H new ATOM 430 N HIS A 31 -3.223 -0.377 -3.732 1.00 0.00 N ATOM 431 CA HIS A 31 -2.512 0.399 -2.723 1.00 0.00 C ATOM 432 C HIS A 31 -2.186 1.796 -3.242 1.00 0.00 C ATOM 433 O HIS A 31 -2.280 2.779 -2.506 1.00 0.00 O ATOM 434 CB HIS A 31 -1.226 -0.318 -2.311 1.00 0.00 C ATOM 435 CG HIS A 31 -0.220 0.582 -1.663 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.225 0.869 -0.314 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.829 1.260 -2.186 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.776 1.685 -0.036 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.431 1.937 -1.154 1.00 0.00 N ATOM 0 H HIS A 31 -2.718 -1.197 -4.067 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.160 0.497 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.475 -1.126 -1.623 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.777 -0.776 -3.192 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.135 1.267 -3.222 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.017 2.079 0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.251 2.537 -1.238 1.00 0.00 H new ATOM 447 N ARG A 32 -1.802 1.876 -4.511 1.00 0.00 N ATOM 448 CA ARG A 32 -1.460 3.152 -5.127 1.00 0.00 C ATOM 449 C ARG A 32 -2.655 4.100 -5.113 1.00 0.00 C ATOM 450 O ARG A 32 -2.518 5.292 -5.391 1.00 0.00 O ATOM 451 CB ARG A 32 -0.982 2.937 -6.565 1.00 0.00 C ATOM 452 CG ARG A 32 0.353 2.218 -6.662 1.00 0.00 C ATOM 453 CD ARG A 32 0.778 2.026 -8.109 1.00 0.00 C ATOM 454 NE ARG A 32 1.063 3.297 -8.770 1.00 0.00 N ATOM 455 CZ ARG A 32 0.133 4.049 -9.348 1.00 0.00 C ATOM 456 NH1 ARG A 32 -1.134 3.661 -9.346 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.471 5.193 -9.929 1.00 0.00 N ATOM 0 H ARG A 32 -1.720 1.072 -5.133 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.654 3.602 -4.547 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.734 2.364 -7.107 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.901 3.905 -7.060 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.114 2.789 -6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.281 1.248 -6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.664 1.392 -8.145 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.010 1.504 -8.652 1.00 0.00 H new ATOM 0 HE ARG A 32 2.029 3.625 -8.789 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.398 2.783 -8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.846 4.241 -9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.445 5.495 -9.932 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.243 5.770 -10.373 1.00 0.00 H new ATOM 471 N ARG A 33 -3.826 3.563 -4.789 1.00 0.00 N ATOM 472 CA ARG A 33 -5.046 4.360 -4.741 1.00 0.00 C ATOM 473 C ARG A 33 -4.894 5.527 -3.769 1.00 0.00 C ATOM 474 O ARG A 33 -5.410 6.619 -4.010 1.00 0.00 O ATOM 475 CB ARG A 33 -6.234 3.490 -4.327 1.00 0.00 C ATOM 476 CG ARG A 33 -6.334 3.269 -2.826 1.00 0.00 C ATOM 477 CD ARG A 33 -7.592 2.497 -2.460 1.00 0.00 C ATOM 478 NE ARG A 33 -7.350 1.058 -2.392 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.179 0.201 -1.806 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.297 0.635 -1.241 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.889 -1.094 -1.786 1.00 0.00 N ATOM 0 H ARG A 33 -3.956 2.579 -4.556 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.228 4.760 -5.738 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.154 3.956 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.156 2.523 -4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.457 2.724 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.335 4.232 -2.314 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.966 2.848 -1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.369 2.700 -3.197 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.499 0.691 -2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.523 1.630 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.931 -0.026 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.030 -1.431 -2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.525 -1.752 -1.336 1.00 0.00 H new ATOM 495 N ILE A 34 -4.184 5.288 -2.672 1.00 0.00 N ATOM 496 CA ILE A 34 -3.964 6.319 -1.665 1.00 0.00 C ATOM 497 C ILE A 34 -3.141 7.472 -2.229 1.00 0.00 C ATOM 498 O ILE A 34 -3.191 8.592 -1.721 1.00 0.00 O ATOM 499 CB ILE A 34 -3.250 5.752 -0.425 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.776 5.485 -0.736 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.936 4.478 0.046 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.956 5.126 0.484 1.00 0.00 C ATOM 0 H ILE A 34 -3.751 4.390 -2.458 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.947 6.687 -1.371 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.306 6.489 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.707 4.674 -1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.346 6.370 -1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.419 4.090 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.973 4.696 0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.908 3.734 -0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.078 4.950 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.994 5.945 1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.361 4.223 0.942 1.00 0.00 H new ATOM 514 N HIS A 35 -2.384 7.190 -3.285 1.00 0.00 N ATOM 515 CA HIS A 35 -1.550 8.204 -3.921 1.00 0.00 C ATOM 516 C HIS A 35 -2.298 8.883 -5.064 1.00 0.00 C ATOM 517 O HIS A 35 -2.369 10.111 -5.132 1.00 0.00 O ATOM 518 CB HIS A 35 -0.257 7.578 -4.443 1.00 0.00 C ATOM 519 CG HIS A 35 0.471 6.765 -3.417 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.674 7.193 -2.122 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.045 5.541 -3.502 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.342 6.269 -1.455 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.579 5.256 -2.269 1.00 0.00 N ATOM 0 H HIS A 35 -2.331 6.268 -3.718 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.303 8.957 -3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.489 6.944 -5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.401 8.369 -4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.077 4.907 -4.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.643 6.331 -0.420 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.078 4.401 -2.022 1.00 0.00 H new