USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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= -0.241 K(o=-0.49,f=-3.7!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -118:sc= 0.00794 (180deg=-0.000249) USER MOD Set 1.3: A 26 THR OG1 : rot -170:sc= -0.262 USER MOD Set 2.1: A 15 CYS SG : rot -146:sc= -3.97! USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -0.0242 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.6 K(o=-8.9,f=-11) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -2.35 K(o=-8.9,f=-10!) USER MOD Single : A 16 SER OG : rot -44:sc= 0.402 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 27 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.12) USER MOD Single : A 32 GLN : amide:sc= -0.76 K(o=-0.76,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ -156:sc= -0.103 (180deg=-0.523) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.782 -5.071 2.024 1.00 0.00 N ATOM 117 CA PRO A 12 -9.144 -3.832 1.328 1.00 0.00 C ATOM 118 C PRO A 12 -7.963 -3.218 0.584 1.00 0.00 C ATOM 119 O PRO A 12 -8.061 -2.897 -0.600 1.00 0.00 O ATOM 120 CB PRO A 12 -9.601 -2.910 2.460 1.00 0.00 C ATOM 121 CG PRO A 12 -8.898 -3.419 3.671 1.00 0.00 C ATOM 122 CD PRO A 12 -8.782 -4.906 3.487 1.00 0.00 C ATOM 0 HA PRO A 12 -9.903 -4.001 0.564 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.337 -1.872 2.256 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.683 -2.945 2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.914 -2.960 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.457 -3.180 4.576 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.868 -5.296 3.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.615 -5.434 3.951 1.00 0.00 H new ATOM 130 N PHE A 13 -6.846 -3.058 1.287 1.00 0.00 N ATOM 131 CA PHE A 13 -5.645 -2.482 0.693 1.00 0.00 C ATOM 132 C PHE A 13 -4.415 -2.798 1.538 1.00 0.00 C ATOM 133 O PHE A 13 -4.465 -2.754 2.768 1.00 0.00 O ATOM 134 CB PHE A 13 -5.800 -0.967 0.545 1.00 0.00 C ATOM 135 CG PHE A 13 -7.157 -0.549 0.056 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.436 -0.505 -1.301 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.154 -0.200 0.952 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.683 -0.119 -1.754 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.404 0.186 0.505 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.669 0.226 -0.850 1.00 0.00 C ATOM 0 H PHE A 13 -6.748 -3.319 2.268 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.510 -2.925 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.608 -0.494 1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.043 -0.598 -0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.670 -0.776 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.952 -0.230 2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.887 -0.087 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.172 0.456 1.214 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.645 0.526 -1.202 1.00 0.00 H new ATOM 150 N ILE A 14 -3.312 -3.118 0.870 1.00 0.00 N ATOM 151 CA ILE A 14 -2.069 -3.441 1.559 1.00 0.00 C ATOM 152 C ILE A 14 -0.903 -2.633 0.999 1.00 0.00 C ATOM 153 O ILE A 14 -0.767 -2.478 -0.215 1.00 0.00 O ATOM 154 CB ILE A 14 -1.737 -4.941 1.449 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.790 -5.774 2.185 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.349 -5.220 2.006 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.476 -7.253 2.215 1.00 0.00 C ATOM 0 H ILE A 14 -3.254 -3.160 -0.147 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.215 -3.185 2.608 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.747 -5.224 0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.880 -5.409 3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.758 -5.626 1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.130 -6.284 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.390 -4.651 1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.312 -4.925 3.055 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.264 -7.781 2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.414 -7.633 1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.523 -7.412 2.720 1.00 0.00 H new ATOM 169 N CYS A 15 -0.064 -2.119 1.892 1.00 0.00 N ATOM 170 CA CYS A 15 1.092 -1.326 1.489 1.00 0.00 C ATOM 171 C CYS A 15 2.080 -2.173 0.692 1.00 0.00 C ATOM 172 O CYS A 15 2.492 -3.245 1.134 1.00 0.00 O ATOM 173 CB CYS A 15 1.785 -0.735 2.718 1.00 0.00 C ATOM 174 SG CYS A 15 2.907 0.651 2.344 1.00 0.00 S ATOM 0 H CYS A 15 -0.163 -2.237 2.900 1.00 0.00 H new ATOM 0 HA CYS A 15 0.741 -0.513 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.025 -0.394 3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.351 -1.522 3.217 1.00 0.00 H new ATOM 0 HG CYS A 15 3.914 0.628 3.166 1.00 0.00 H new ATOM 179 N SER A 16 2.456 -1.683 -0.485 1.00 0.00 N ATOM 180 CA SER A 16 3.393 -2.395 -1.345 1.00 0.00 C ATOM 181 C SER A 16 4.835 -2.086 -0.952 1.00 0.00 C ATOM 182 O SER A 16 5.762 -2.308 -1.730 1.00 0.00 O ATOM 183 CB SER A 16 3.161 -2.019 -2.810 1.00 0.00 C ATOM 184 OG SER A 16 3.842 -2.907 -3.679 1.00 0.00 O ATOM 0 H SER A 16 2.126 -0.796 -0.865 1.00 0.00 H new ATOM 0 HA SER A 16 3.221 -3.464 -1.220 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.093 -2.039 -3.029 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.504 -0.999 -2.986 1.00 0.00 H new ATOM 0 HG SER A 16 4.746 -3.071 -3.337 1.00 0.00 H new ATOM 190 N GLU A 17 5.013 -1.572 0.261 1.00 0.00 N ATOM 191 CA GLU A 17 6.341 -1.232 0.758 1.00 0.00 C ATOM 192 C GLU A 17 6.721 -2.114 1.944 1.00 0.00 C ATOM 193 O GLU A 17 7.690 -2.871 1.883 1.00 0.00 O ATOM 194 CB GLU A 17 6.395 0.242 1.167 1.00 0.00 C ATOM 195 CG GLU A 17 6.023 1.198 0.046 1.00 0.00 C ATOM 196 CD GLU A 17 4.527 1.428 -0.053 1.00 0.00 C ATOM 197 OE1 GLU A 17 3.818 0.522 -0.538 1.00 0.00 O ATOM 198 OE2 GLU A 17 4.066 2.514 0.356 1.00 0.00 O ATOM 0 H GLU A 17 4.255 -1.382 0.917 1.00 0.00 H new ATOM 0 HA GLU A 17 7.057 -1.405 -0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.721 0.402 2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.401 0.477 1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.524 2.153 0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.389 0.802 -0.901 1.00 0.00 H new ATOM 205 N CYS A 18 5.951 -2.010 3.022 1.00 0.00 N ATOM 206 CA CYS A 18 6.206 -2.796 4.223 1.00 0.00 C ATOM 207 C CYS A 18 5.247 -3.979 4.312 1.00 0.00 C ATOM 208 O CYS A 18 5.666 -5.118 4.513 1.00 0.00 O ATOM 209 CB CYS A 18 6.070 -1.920 5.470 1.00 0.00 C ATOM 210 SG CYS A 18 4.499 -1.002 5.565 1.00 0.00 S ATOM 0 H CYS A 18 5.145 -1.389 3.088 1.00 0.00 H new ATOM 0 HA CYS A 18 7.225 -3.180 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.165 -2.549 6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.896 -1.209 5.494 1.00 0.00 H new ATOM 0 HG CYS A 18 4.477 -0.292 6.653 1.00 0.00 H new ATOM 215 N GLY A 19 3.956 -3.700 4.160 1.00 0.00 N ATOM 216 CA GLY A 19 2.957 -4.751 4.226 1.00 0.00 C ATOM 217 C GLY A 19 1.903 -4.484 5.283 1.00 0.00 C ATOM 218 O GLY A 19 1.508 -5.387 6.020 1.00 0.00 O ATOM 0 H GLY A 19 3.584 -2.765 3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.475 -4.851 3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.447 -5.701 4.438 1.00 0.00 H new ATOM 222 N LYS A 20 1.446 -3.238 5.358 1.00 0.00 N ATOM 223 CA LYS A 20 0.432 -2.852 6.332 1.00 0.00 C ATOM 224 C LYS A 20 -0.911 -2.610 5.652 1.00 0.00 C ATOM 225 O LYS A 20 -0.999 -1.863 4.677 1.00 0.00 O ATOM 226 CB LYS A 20 0.870 -1.593 7.083 1.00 0.00 C ATOM 227 CG LYS A 20 0.151 -1.393 8.407 1.00 0.00 C ATOM 228 CD LYS A 20 0.691 -0.188 9.158 1.00 0.00 C ATOM 229 CE LYS A 20 -0.326 0.349 10.154 1.00 0.00 C ATOM 230 NZ LYS A 20 -0.222 -0.332 11.474 1.00 0.00 N ATOM 0 H LYS A 20 1.762 -2.478 4.755 1.00 0.00 H new ATOM 0 HA LYS A 20 0.317 -3.670 7.043 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.943 -1.644 7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.696 -0.723 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.916 -1.262 8.227 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.263 -2.286 9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.605 -0.465 9.683 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.956 0.596 8.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.175 1.420 10.285 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.331 0.215 9.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.931 0.062 12.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.391 -1.351 11.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.729 -0.183 11.867 1.00 0.00 H new ATOM 244 N VAL A 21 -1.956 -3.246 6.172 1.00 0.00 N ATOM 245 CA VAL A 21 -3.296 -3.097 5.617 1.00 0.00 C ATOM 246 C VAL A 21 -4.052 -1.963 6.300 1.00 0.00 C ATOM 247 O VAL A 21 -3.887 -1.725 7.496 1.00 0.00 O ATOM 248 CB VAL A 21 -4.109 -4.398 5.756 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.384 -4.702 7.221 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.408 -4.301 4.971 1.00 0.00 C ATOM 0 H VAL A 21 -1.900 -3.870 6.977 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.176 -2.863 4.559 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.522 -5.218 5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.959 -5.624 7.299 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.439 -4.817 7.752 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.951 -3.882 7.663 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.969 -5.229 5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.002 -3.470 5.352 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.185 -4.134 3.917 1.00 0.00 H new ATOM 260 N PHE A 22 -4.882 -1.266 5.532 1.00 0.00 N ATOM 261 CA PHE A 22 -5.664 -0.155 6.062 1.00 0.00 C ATOM 262 C PHE A 22 -7.132 -0.285 5.666 1.00 0.00 C ATOM 263 O PHE A 22 -7.453 -0.724 4.562 1.00 0.00 O ATOM 264 CB PHE A 22 -5.104 1.177 5.559 1.00 0.00 C ATOM 265 CG PHE A 22 -3.690 1.436 5.994 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.628 0.846 5.328 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.423 2.269 7.068 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.326 1.082 5.726 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.123 2.509 7.471 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.073 1.915 6.798 1.00 0.00 C ATOM 0 H PHE A 22 -5.031 -1.451 4.540 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.596 -0.182 7.150 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.149 1.193 4.470 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.740 1.987 5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.820 0.194 4.488 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.240 2.737 7.597 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.507 0.615 5.199 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.928 3.160 8.311 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.056 2.102 7.110 1.00 0.00 H new ATOM 280 N THR A 23 -8.021 0.100 6.577 1.00 0.00 N ATOM 281 CA THR A 23 -9.454 0.025 6.325 1.00 0.00 C ATOM 282 C THR A 23 -9.940 1.243 5.547 1.00 0.00 C ATOM 283 O THR A 23 -11.141 1.507 5.473 1.00 0.00 O ATOM 284 CB THR A 23 -10.251 -0.081 7.639 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.532 -0.882 8.584 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.624 -0.688 7.392 1.00 0.00 C ATOM 0 H THR A 23 -7.773 0.467 7.496 1.00 0.00 H new ATOM 0 HA THR A 23 -9.624 -0.874 5.732 1.00 0.00 H new ATOM 0 HB THR A 23 -10.383 0.924 8.041 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.044 -0.943 9.417 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.168 -0.753 8.334 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.179 -0.060 6.695 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.510 -1.686 6.970 1.00 0.00 H new ATOM 294 N HIS A 24 -9.000 1.982 4.967 1.00 0.00 N ATOM 295 CA HIS A 24 -9.333 3.173 4.193 1.00 0.00 C ATOM 296 C HIS A 24 -8.224 3.502 3.198 1.00 0.00 C ATOM 297 O HIS A 24 -7.059 3.641 3.574 1.00 0.00 O ATOM 298 CB HIS A 24 -9.570 4.363 5.123 1.00 0.00 C ATOM 299 CG HIS A 24 -10.555 5.355 4.587 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.187 6.448 3.831 1.00 0.00 N ATOM 301 CD2 HIS A 24 -11.903 5.414 4.700 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.266 7.137 3.504 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.320 6.531 4.019 1.00 0.00 N ATOM 0 H HIS A 24 -8.002 1.778 5.018 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.248 2.970 3.636 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.924 3.996 6.086 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.621 4.867 5.304 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.533 4.713 5.228 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.283 8.042 2.915 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.287 6.842 3.926 1.00 0.00 H new ATOM 311 N LYS A 25 -8.592 3.625 1.928 1.00 0.00 N ATOM 312 CA LYS A 25 -7.629 3.938 0.878 1.00 0.00 C ATOM 313 C LYS A 25 -6.818 5.180 1.237 1.00 0.00 C ATOM 314 O LYS A 25 -5.639 5.284 0.897 1.00 0.00 O ATOM 315 CB LYS A 25 -8.349 4.153 -0.455 1.00 0.00 C ATOM 316 CG LYS A 25 -9.287 5.348 -0.454 1.00 0.00 C ATOM 317 CD LYS A 25 -10.666 4.973 0.063 1.00 0.00 C ATOM 318 CE LYS A 25 -11.721 5.969 -0.393 1.00 0.00 C ATOM 319 NZ LYS A 25 -11.507 7.316 0.203 1.00 0.00 N ATOM 0 H LYS A 25 -9.551 3.513 1.600 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.946 3.094 0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.607 4.285 -1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.917 3.256 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.868 6.140 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.372 5.746 -1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.929 3.976 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.649 4.932 1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.702 6.046 -1.480 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.710 5.603 -0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.325 7.569 0.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.648 7.304 0.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.398 8.018 -0.556 1.00 0.00 H new ATOM 333 N THR A 26 -7.457 6.119 1.927 1.00 0.00 N ATOM 334 CA THR A 26 -6.796 7.353 2.332 1.00 0.00 C ATOM 335 C THR A 26 -5.748 7.088 3.407 1.00 0.00 C ATOM 336 O THR A 26 -4.623 7.579 3.325 1.00 0.00 O ATOM 337 CB THR A 26 -7.809 8.386 2.861 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.994 8.365 2.059 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.210 9.784 2.854 1.00 0.00 C ATOM 0 H THR A 26 -8.432 6.048 2.217 1.00 0.00 H new ATOM 0 HA THR A 26 -6.308 7.756 1.445 1.00 0.00 H new ATOM 0 HB THR A 26 -8.061 8.122 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.565 9.125 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.944 10.496 3.232 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.325 9.804 3.490 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.932 10.055 1.836 1.00 0.00 H new ATOM 347 N ASN A 27 -6.126 6.309 4.415 1.00 0.00 N ATOM 348 CA ASN A 27 -5.218 5.978 5.508 1.00 0.00 C ATOM 349 C ASN A 27 -3.949 5.316 4.979 1.00 0.00 C ATOM 350 O ASN A 27 -2.849 5.581 5.465 1.00 0.00 O ATOM 351 CB ASN A 27 -5.909 5.053 6.511 1.00 0.00 C ATOM 352 CG ASN A 27 -6.633 5.820 7.601 1.00 0.00 C ATOM 353 OD1 ASN A 27 -6.041 6.650 8.289 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.922 5.543 7.762 1.00 0.00 N ATOM 0 H ASN A 27 -7.055 5.895 4.498 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.941 6.905 6.010 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.620 4.417 5.984 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.168 4.395 6.965 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.462 6.027 8.480 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.372 4.847 7.168 1.00 0.00 H new ATOM 361 N LEU A 28 -4.110 4.455 3.981 1.00 0.00 N ATOM 362 CA LEU A 28 -2.977 3.754 3.385 1.00 0.00 C ATOM 363 C LEU A 28 -2.026 4.735 2.707 1.00 0.00 C ATOM 364 O LEU A 28 -0.823 4.729 2.968 1.00 0.00 O ATOM 365 CB LEU A 28 -3.469 2.720 2.371 1.00 0.00 C ATOM 366 CG LEU A 28 -2.451 2.273 1.321 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.282 1.558 1.980 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.112 1.375 0.285 1.00 0.00 C ATOM 0 H LEU A 28 -5.013 4.225 3.567 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.436 3.244 4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.809 1.840 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.337 3.131 1.855 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.069 3.159 0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.568 1.248 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.792 2.233 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.647 0.681 2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.373 1.067 -0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.523 0.493 0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.915 1.921 -0.211 1.00 0.00 H new ATOM 380 N ILE A 29 -2.574 5.578 1.838 1.00 0.00 N ATOM 381 CA ILE A 29 -1.775 6.567 1.125 1.00 0.00 C ATOM 382 C ILE A 29 -0.992 7.443 2.097 1.00 0.00 C ATOM 383 O ILE A 29 0.211 7.650 1.931 1.00 0.00 O ATOM 384 CB ILE A 29 -2.653 7.465 0.235 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.394 6.622 -0.805 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.805 8.529 -0.446 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.532 7.356 -1.479 1.00 0.00 C ATOM 0 H ILE A 29 -3.568 5.596 1.611 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.079 6.015 0.494 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.390 7.963 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.685 6.291 -1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.785 5.726 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.441 9.156 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.319 9.146 0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.047 8.049 -1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.011 6.697 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.261 7.663 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.144 8.237 -1.991 1.00 0.00 H new ATOM 399 N ILE A 30 -1.681 7.955 3.111 1.00 0.00 N ATOM 400 CA ILE A 30 -1.049 8.807 4.110 1.00 0.00 C ATOM 401 C ILE A 30 0.107 8.087 4.795 1.00 0.00 C ATOM 402 O ILE A 30 1.105 8.705 5.168 1.00 0.00 O ATOM 403 CB ILE A 30 -2.059 9.265 5.180 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.193 10.063 4.533 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.361 10.095 6.246 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.381 10.272 5.445 1.00 0.00 C ATOM 0 H ILE A 30 -2.677 7.795 3.262 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.668 9.682 3.583 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.487 8.383 5.657 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.810 11.034 4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.523 9.545 3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.087 10.411 6.995 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.585 9.496 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.909 10.973 5.785 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.146 10.845 4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.789 9.305 5.738 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.065 10.817 6.335 1.00 0.00 H new ATOM 418 N HIS A 31 -0.032 6.775 4.956 1.00 0.00 N ATOM 419 CA HIS A 31 1.003 5.968 5.594 1.00 0.00 C ATOM 420 C HIS A 31 2.234 5.859 4.700 1.00 0.00 C ATOM 421 O HIS A 31 3.350 6.152 5.128 1.00 0.00 O ATOM 422 CB HIS A 31 0.466 4.573 5.915 1.00 0.00 C ATOM 423 CG HIS A 31 1.528 3.517 5.953 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.072 3.040 7.126 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.144 2.845 4.953 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.979 2.121 6.847 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.041 1.983 5.534 1.00 0.00 N ATOM 0 H HIS A 31 -0.851 6.248 4.654 1.00 0.00 H new ATOM 0 HA HIS A 31 1.292 6.460 6.523 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.042 4.601 6.879 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.281 4.299 5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.964 2.964 3.895 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.569 1.576 7.569 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.655 1.341 5.034 1.00 0.00 H new ATOM 435 N GLN A 32 2.023 5.436 3.458 1.00 0.00 N ATOM 436 CA GLN A 32 3.117 5.287 2.505 1.00 0.00 C ATOM 437 C GLN A 32 4.099 6.449 2.619 1.00 0.00 C ATOM 438 O GLN A 32 5.273 6.319 2.271 1.00 0.00 O ATOM 439 CB GLN A 32 2.571 5.203 1.079 1.00 0.00 C ATOM 440 CG GLN A 32 1.671 4.001 0.842 1.00 0.00 C ATOM 441 CD GLN A 32 1.523 3.664 -0.629 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.498 3.673 -1.381 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.299 3.362 -1.047 1.00 0.00 N ATOM 0 H GLN A 32 1.105 5.190 3.088 1.00 0.00 H new ATOM 0 HA GLN A 32 3.646 4.363 2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.013 6.113 0.858 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.407 5.164 0.380 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.077 3.138 1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.687 4.200 1.266 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.480 3.367 -0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.138 3.125 -2.026 1.00 0.00 H new ATOM 452 N LYS A 33 3.611 7.584 3.107 1.00 0.00 N ATOM 453 CA LYS A 33 4.446 8.769 3.268 1.00 0.00 C ATOM 454 C LYS A 33 5.724 8.435 4.030 1.00 0.00 C ATOM 455 O LYS A 33 6.814 8.862 3.649 1.00 0.00 O ATOM 456 CB LYS A 33 3.673 9.866 4.004 1.00 0.00 C ATOM 457 CG LYS A 33 2.405 10.301 3.289 1.00 0.00 C ATOM 458 CD LYS A 33 2.674 11.446 2.327 1.00 0.00 C ATOM 459 CE LYS A 33 1.641 11.490 1.211 1.00 0.00 C ATOM 460 NZ LYS A 33 1.727 10.294 0.328 1.00 0.00 N ATOM 0 H LYS A 33 2.641 7.709 3.398 1.00 0.00 H new ATOM 0 HA LYS A 33 4.719 9.128 2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.414 9.510 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.322 10.732 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.986 9.456 2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.659 10.608 4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.664 12.390 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.670 11.336 1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.642 11.551 1.643 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.787 12.392 0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.332 10.523 -0.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.722 10.011 0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.187 9.511 0.750 1.00 0.00 H new ATOM 474 N ILE A 34 5.583 7.668 5.106 1.00 0.00 N ATOM 475 CA ILE A 34 6.728 7.276 5.919 1.00 0.00 C ATOM 476 C ILE A 34 7.840 6.691 5.055 1.00 0.00 C ATOM 477 O ILE A 34 9.005 6.671 5.454 1.00 0.00 O ATOM 478 CB ILE A 34 6.329 6.244 6.991 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.012 4.896 6.340 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.137 6.746 7.791 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.959 3.748 7.323 1.00 0.00 C ATOM 0 H ILE A 34 4.688 7.306 5.435 1.00 0.00 H new ATOM 0 HA ILE A 34 7.090 8.178 6.412 1.00 0.00 H new ATOM 0 HB ILE A 34 7.168 6.108 7.673 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.054 4.967 5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.766 4.681 5.583 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.867 6.006 8.544 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.397 7.684 8.281 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.292 6.908 7.122 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.730 2.824 6.792 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.924 3.650 7.821 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.185 3.941 8.066 1.00 0.00 H new ATOM 493 N HIS A 35 7.474 6.216 3.869 1.00 0.00 N ATOM 494 CA HIS A 35 8.442 5.633 2.947 1.00 0.00 C ATOM 495 C HIS A 35 9.041 6.703 2.040 1.00 0.00 C ATOM 496 O HIS A 35 9.588 6.399 0.979 1.00 0.00 O ATOM 497 CB HIS A 35 7.780 4.544 2.101 1.00 0.00 C ATOM 498 CG HIS A 35 7.245 3.401 2.909 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.005 2.708 3.827 1.00 0.00 N ATOM 500 CD2 HIS A 35 6.017 2.833 2.933 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.268 1.761 4.380 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.057 1.816 3.855 1.00 0.00 N ATOM 0 H HIS A 35 6.514 6.223 3.524 1.00 0.00 H new ATOM 0 HA HIS A 35 9.245 5.189 3.535 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.965 4.986 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.505 4.162 1.382 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.983 2.897 4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.164 3.125 2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.599 1.061 5.133 1.00 0.00 H new