USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 110:sc= -0.935 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.239 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.724 K(o=-3.8,f=-4.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.9 K(o=-3.8,f=-4.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -50:sc= 0.285 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00381 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -112:sc= 0.00468 (180deg=-0.0154) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.45) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 33 GLN : amide:sc= -0.977 K(o=-0.98,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.491 7.410 -5.296 1.00 0.00 N ATOM 125 CA PRO A 12 -4.639 7.657 -6.462 1.00 0.00 C ATOM 126 C PRO A 12 -3.970 6.385 -6.972 1.00 0.00 C ATOM 127 O PRO A 12 -3.963 6.114 -8.173 1.00 0.00 O ATOM 128 CB PRO A 12 -3.589 8.638 -5.933 1.00 0.00 C ATOM 129 CG PRO A 12 -3.534 8.379 -4.467 1.00 0.00 C ATOM 130 CD PRO A 12 -4.929 7.988 -4.063 1.00 0.00 C ATOM 0 HA PRO A 12 -5.209 8.037 -7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.619 8.471 -6.401 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.870 9.670 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.824 7.584 -4.237 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.205 9.266 -3.926 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.924 7.266 -3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.505 8.849 -3.723 1.00 0.00 H new ATOM 138 N TYR A 13 -3.410 5.607 -6.052 1.00 0.00 N ATOM 139 CA TYR A 13 -2.738 4.364 -6.409 1.00 0.00 C ATOM 140 C TYR A 13 -3.464 3.161 -5.815 1.00 0.00 C ATOM 141 O TYR A 13 -4.121 3.269 -4.780 1.00 0.00 O ATOM 142 CB TYR A 13 -1.287 4.387 -5.925 1.00 0.00 C ATOM 143 CG TYR A 13 -0.587 5.705 -6.172 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.093 5.940 -7.360 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.606 6.714 -5.217 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.734 7.142 -7.590 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.032 7.919 -5.439 1.00 0.00 C ATOM 148 CZ TYR A 13 0.700 8.128 -6.627 1.00 0.00 C ATOM 149 OH TYR A 13 1.338 9.327 -6.851 1.00 0.00 O ATOM 0 H TYR A 13 -3.408 5.816 -5.054 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.751 4.273 -7.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.265 4.168 -4.857 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.733 3.592 -6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.121 5.170 -8.117 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.128 6.554 -4.285 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.259 7.308 -8.519 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.008 8.693 -4.686 1.00 0.00 H new ATOM 0 HH TYR A 13 1.217 9.912 -6.074 1.00 0.00 H new ATOM 159 N GLU A 14 -3.340 2.016 -6.478 1.00 0.00 N ATOM 160 CA GLU A 14 -3.985 0.792 -6.016 1.00 0.00 C ATOM 161 C GLU A 14 -3.184 -0.437 -6.435 1.00 0.00 C ATOM 162 O GLU A 14 -2.458 -0.410 -7.430 1.00 0.00 O ATOM 163 CB GLU A 14 -5.409 0.700 -6.570 1.00 0.00 C ATOM 164 CG GLU A 14 -6.144 -0.562 -6.151 1.00 0.00 C ATOM 165 CD GLU A 14 -7.402 -0.801 -6.962 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.305 -1.426 -8.039 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.485 -0.363 -6.519 1.00 0.00 O ATOM 0 H GLU A 14 -2.799 1.910 -7.336 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.027 0.822 -4.927 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.977 1.569 -6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.370 0.743 -7.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.478 -1.418 -6.259 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.405 -0.492 -5.095 1.00 0.00 H new ATOM 174 N CYS A 15 -3.319 -1.513 -5.669 1.00 0.00 N ATOM 175 CA CYS A 15 -2.608 -2.753 -5.957 1.00 0.00 C ATOM 176 C CYS A 15 -3.469 -3.691 -6.799 1.00 0.00 C ATOM 177 O CYS A 15 -4.492 -4.195 -6.335 1.00 0.00 O ATOM 178 CB CYS A 15 -2.201 -3.447 -4.656 1.00 0.00 C ATOM 179 SG CYS A 15 -1.134 -4.905 -4.893 1.00 0.00 S ATOM 0 H CYS A 15 -3.915 -1.552 -4.842 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.711 -2.504 -6.524 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.682 -2.729 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.101 -3.752 -4.122 1.00 0.00 H new ATOM 0 HG CYS A 15 0.066 -4.638 -4.470 1.00 0.00 H new ATOM 184 N SER A 16 -3.047 -3.920 -8.038 1.00 0.00 N ATOM 185 CA SER A 16 -3.781 -4.794 -8.946 1.00 0.00 C ATOM 186 C SER A 16 -3.396 -6.254 -8.725 1.00 0.00 C ATOM 187 O SER A 16 -3.407 -7.058 -9.657 1.00 0.00 O ATOM 188 CB SER A 16 -3.511 -4.398 -10.399 1.00 0.00 C ATOM 189 OG SER A 16 -4.437 -5.016 -11.276 1.00 0.00 O ATOM 0 H SER A 16 -2.201 -3.513 -8.436 1.00 0.00 H new ATOM 0 HA SER A 16 -4.845 -4.681 -8.738 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.575 -3.315 -10.502 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.496 -4.685 -10.675 1.00 0.00 H new ATOM 0 HG SER A 16 -4.472 -5.978 -11.090 1.00 0.00 H new ATOM 195 N ILE A 17 -3.055 -6.588 -7.485 1.00 0.00 N ATOM 196 CA ILE A 17 -2.667 -7.950 -7.140 1.00 0.00 C ATOM 197 C ILE A 17 -3.638 -8.560 -6.135 1.00 0.00 C ATOM 198 O ILE A 17 -4.277 -9.576 -6.411 1.00 0.00 O ATOM 199 CB ILE A 17 -1.243 -7.999 -6.556 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.241 -7.404 -7.548 1.00 0.00 C ATOM 201 CG2 ILE A 17 -0.863 -9.429 -6.205 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.126 -7.154 -6.949 1.00 0.00 C ATOM 0 H ILE A 17 -3.040 -5.934 -6.702 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.692 -8.529 -8.063 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.220 -7.404 -5.643 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.139 -8.079 -8.398 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.637 -6.465 -7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.146 -9.447 -5.793 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.563 -9.821 -5.467 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.900 -10.046 -7.103 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.784 -6.732 -7.708 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.037 -6.455 -6.117 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.543 -8.095 -6.589 1.00 0.00 H new ATOM 214 N CYS A 18 -3.745 -7.934 -4.968 1.00 0.00 N ATOM 215 CA CYS A 18 -4.638 -8.413 -3.921 1.00 0.00 C ATOM 216 C CYS A 18 -5.883 -7.536 -3.824 1.00 0.00 C ATOM 217 O CYS A 18 -7.007 -8.036 -3.795 1.00 0.00 O ATOM 218 CB CYS A 18 -3.913 -8.438 -2.574 1.00 0.00 C ATOM 219 SG CYS A 18 -3.160 -6.847 -2.106 1.00 0.00 S ATOM 0 H CYS A 18 -3.223 -7.092 -4.724 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.947 -9.426 -4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.619 -8.736 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.135 -9.201 -2.606 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.397 -6.427 -3.071 1.00 0.00 H new ATOM 224 N GLY A 19 -5.673 -6.224 -3.775 1.00 0.00 N ATOM 225 CA GLY A 19 -6.787 -5.298 -3.683 1.00 0.00 C ATOM 226 C GLY A 19 -6.594 -4.266 -2.589 1.00 0.00 C ATOM 227 O GLY A 19 -7.453 -4.101 -1.722 1.00 0.00 O ATOM 0 H GLY A 19 -4.752 -5.786 -3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.913 -4.790 -4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.704 -5.856 -3.495 1.00 0.00 H new ATOM 231 N LYS A 20 -5.462 -3.571 -2.626 1.00 0.00 N ATOM 232 CA LYS A 20 -5.157 -2.551 -1.631 1.00 0.00 C ATOM 233 C LYS A 20 -5.032 -1.177 -2.281 1.00 0.00 C ATOM 234 O LYS A 20 -4.989 -1.061 -3.506 1.00 0.00 O ATOM 235 CB LYS A 20 -3.861 -2.898 -0.895 1.00 0.00 C ATOM 236 CG LYS A 20 -4.073 -3.771 0.330 1.00 0.00 C ATOM 237 CD LYS A 20 -2.887 -3.700 1.277 1.00 0.00 C ATOM 238 CE LYS A 20 -2.740 -4.981 2.085 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.627 -4.891 3.070 1.00 0.00 N ATOM 0 H LYS A 20 -4.740 -3.696 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.978 -2.522 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.188 -3.409 -1.583 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.367 -1.975 -0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.976 -3.454 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.230 -4.804 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.975 -3.522 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.010 -2.854 1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.673 -5.189 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.561 -5.818 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.560 -5.783 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.733 -4.718 2.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.810 -4.109 3.730 1.00 0.00 H new ATOM 253 N SER A 21 -4.974 -0.138 -1.453 1.00 0.00 N ATOM 254 CA SER A 21 -4.856 1.228 -1.948 1.00 0.00 C ATOM 255 C SER A 21 -3.877 2.032 -1.097 1.00 0.00 C ATOM 256 O SER A 21 -3.902 1.961 0.132 1.00 0.00 O ATOM 257 CB SER A 21 -6.225 1.911 -1.953 1.00 0.00 C ATOM 258 OG SER A 21 -6.830 1.850 -0.673 1.00 0.00 O ATOM 0 H SER A 21 -5.007 -0.217 -0.437 1.00 0.00 H new ATOM 0 HA SER A 21 -4.475 1.187 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.115 2.952 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.872 1.431 -2.688 1.00 0.00 H new ATOM 0 HG SER A 21 -7.703 2.295 -0.702 1.00 0.00 H new ATOM 264 N PHE A 22 -3.016 2.796 -1.761 1.00 0.00 N ATOM 265 CA PHE A 22 -2.027 3.613 -1.067 1.00 0.00 C ATOM 266 C PHE A 22 -2.008 5.033 -1.623 1.00 0.00 C ATOM 267 O PHE A 22 -2.133 5.242 -2.830 1.00 0.00 O ATOM 268 CB PHE A 22 -0.637 2.985 -1.193 1.00 0.00 C ATOM 269 CG PHE A 22 -0.566 1.577 -0.676 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.055 0.522 -1.431 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.011 1.307 0.565 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.991 -0.775 -0.958 1.00 0.00 C ATOM 273 CE2 PHE A 22 0.056 0.012 1.042 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.435 -1.030 0.280 1.00 0.00 C ATOM 0 H PHE A 22 -2.983 2.867 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.304 3.658 -0.014 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.337 2.994 -2.241 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.081 3.600 -0.650 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.491 0.716 -2.400 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.373 2.118 1.166 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.375 -1.588 -1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.492 -0.185 2.010 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.384 -2.043 0.652 1.00 0.00 H new ATOM 284 N THR A 23 -1.852 6.009 -0.734 1.00 0.00 N ATOM 285 CA THR A 23 -1.819 7.410 -1.134 1.00 0.00 C ATOM 286 C THR A 23 -0.389 7.876 -1.386 1.00 0.00 C ATOM 287 O THR A 23 -0.099 9.072 -1.347 1.00 0.00 O ATOM 288 CB THR A 23 -2.461 8.315 -0.065 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.938 7.992 1.228 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.974 8.156 -0.060 1.00 0.00 C ATOM 0 H THR A 23 -1.746 5.854 0.269 1.00 0.00 H new ATOM 0 HA THR A 23 -2.392 7.489 -2.058 1.00 0.00 H new ATOM 0 HB THR A 23 -2.221 9.351 -0.305 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.350 8.573 1.902 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.405 8.804 0.703 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.372 8.430 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.230 7.119 0.158 1.00 0.00 H new ATOM 298 N LYS A 24 0.501 6.925 -1.645 1.00 0.00 N ATOM 299 CA LYS A 24 1.901 7.237 -1.906 1.00 0.00 C ATOM 300 C LYS A 24 2.530 6.193 -2.823 1.00 0.00 C ATOM 301 O LYS A 24 2.638 5.020 -2.465 1.00 0.00 O ATOM 302 CB LYS A 24 2.682 7.312 -0.591 1.00 0.00 C ATOM 303 CG LYS A 24 2.709 8.702 0.021 1.00 0.00 C ATOM 304 CD LYS A 24 2.803 8.641 1.536 1.00 0.00 C ATOM 305 CE LYS A 24 2.598 10.012 2.163 1.00 0.00 C ATOM 306 NZ LYS A 24 2.916 10.011 3.617 1.00 0.00 N ATOM 0 H LYS A 24 0.278 5.930 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 24 1.944 8.206 -2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.241 6.618 0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.706 6.981 -0.767 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.558 9.259 -0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.809 9.245 -0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.054 7.948 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.778 8.249 1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.228 10.742 1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.565 10.327 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.764 10.963 4.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.298 9.333 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.909 9.736 3.755 1.00 0.00 H new ATOM 320 N LYS A 25 2.944 6.627 -4.009 1.00 0.00 N ATOM 321 CA LYS A 25 3.565 5.731 -4.978 1.00 0.00 C ATOM 322 C LYS A 25 4.587 4.823 -4.302 1.00 0.00 C ATOM 323 O LYS A 25 4.634 3.622 -4.565 1.00 0.00 O ATOM 324 CB LYS A 25 4.239 6.538 -6.090 1.00 0.00 C ATOM 325 CG LYS A 25 4.583 5.712 -7.317 1.00 0.00 C ATOM 326 CD LYS A 25 4.633 6.570 -8.570 1.00 0.00 C ATOM 327 CE LYS A 25 4.419 5.736 -9.825 1.00 0.00 C ATOM 328 NZ LYS A 25 2.987 5.379 -10.017 1.00 0.00 N ATOM 0 H LYS A 25 2.861 7.594 -4.322 1.00 0.00 H new ATOM 0 HA LYS A 25 2.784 5.108 -5.413 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.580 7.355 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.151 6.989 -5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.547 5.224 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.842 4.923 -7.445 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.869 7.345 -8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.597 7.076 -8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.775 6.290 -10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.015 4.825 -9.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.864 4.355 -9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.406 5.890 -9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.689 5.643 -10.978 1.00 0.00 H new ATOM 342 N SER A 26 5.404 5.406 -3.430 1.00 0.00 N ATOM 343 CA SER A 26 6.428 4.649 -2.719 1.00 0.00 C ATOM 344 C SER A 26 5.795 3.586 -1.827 1.00 0.00 C ATOM 345 O SER A 26 6.263 2.449 -1.772 1.00 0.00 O ATOM 346 CB SER A 26 7.293 5.589 -1.877 1.00 0.00 C ATOM 347 OG SER A 26 8.265 6.241 -2.676 1.00 0.00 O ATOM 0 H SER A 26 5.377 6.399 -3.199 1.00 0.00 H new ATOM 0 HA SER A 26 7.057 4.151 -3.457 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.661 6.331 -1.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.787 5.024 -1.087 1.00 0.00 H new ATOM 0 HG SER A 26 8.803 6.837 -2.115 1.00 0.00 H new ATOM 353 N GLN A 27 4.729 3.965 -1.129 1.00 0.00 N ATOM 354 CA GLN A 27 4.033 3.044 -0.239 1.00 0.00 C ATOM 355 C GLN A 27 3.570 1.802 -0.994 1.00 0.00 C ATOM 356 O GLN A 27 3.803 0.674 -0.556 1.00 0.00 O ATOM 357 CB GLN A 27 2.833 3.737 0.409 1.00 0.00 C ATOM 358 CG GLN A 27 3.219 4.746 1.480 1.00 0.00 C ATOM 359 CD GLN A 27 3.645 4.086 2.776 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.007 3.143 3.246 1.00 0.00 O ATOM 361 NE2 GLN A 27 4.730 4.578 3.363 1.00 0.00 N ATOM 0 H GLN A 27 4.329 4.903 -1.163 1.00 0.00 H new ATOM 0 HA GLN A 27 4.730 2.735 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.255 4.243 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.182 2.982 0.850 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.032 5.370 1.110 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.374 5.406 1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.229 5.360 2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.065 4.173 4.238 1.00 0.00 H new ATOM 370 N LEU A 28 2.914 2.016 -2.129 1.00 0.00 N ATOM 371 CA LEU A 28 2.418 0.913 -2.945 1.00 0.00 C ATOM 372 C LEU A 28 3.564 0.017 -3.405 1.00 0.00 C ATOM 373 O LEU A 28 3.522 -1.201 -3.232 1.00 0.00 O ATOM 374 CB LEU A 28 1.659 1.452 -4.159 1.00 0.00 C ATOM 375 CG LEU A 28 1.138 0.405 -5.144 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.109 -0.493 -4.475 1.00 0.00 C ATOM 377 CD2 LEU A 28 0.544 1.078 -6.372 1.00 0.00 C ATOM 0 H LEU A 28 2.713 2.943 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 28 1.739 0.318 -2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.813 2.039 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.315 2.135 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 28 1.976 -0.214 -5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.250 -1.232 -5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.567 -1.003 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.729 0.111 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.178 0.318 -7.062 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.282 1.722 -6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.310 1.677 -6.865 1.00 0.00 H new ATOM 389 N HIS A 29 4.589 0.629 -3.989 1.00 0.00 N ATOM 390 CA HIS A 29 5.749 -0.112 -4.471 1.00 0.00 C ATOM 391 C HIS A 29 6.298 -1.029 -3.383 1.00 0.00 C ATOM 392 O HIS A 29 6.559 -2.208 -3.623 1.00 0.00 O ATOM 393 CB HIS A 29 6.839 0.852 -4.940 1.00 0.00 C ATOM 394 CG HIS A 29 6.619 1.376 -6.325 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.628 1.920 -7.093 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.498 1.438 -7.082 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.136 2.293 -8.261 1.00 0.00 C ATOM 398 NE2 HIS A 29 5.846 2.011 -8.280 1.00 0.00 N ATOM 0 H HIS A 29 4.640 1.636 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 29 5.432 -0.726 -5.314 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.893 1.692 -4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.803 0.344 -4.901 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.513 1.100 -6.796 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.694 2.751 -9.064 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.211 2.190 -9.058 1.00 0.00 H new ATOM 406 N VAL A 30 6.472 -0.480 -2.185 1.00 0.00 N ATOM 407 CA VAL A 30 6.990 -1.248 -1.059 1.00 0.00 C ATOM 408 C VAL A 30 6.053 -2.396 -0.700 1.00 0.00 C ATOM 409 O VAL A 30 6.499 -3.500 -0.385 1.00 0.00 O ATOM 410 CB VAL A 30 7.193 -0.359 0.182 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.682 -1.188 1.359 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.165 0.770 -0.126 1.00 0.00 C ATOM 0 H VAL A 30 6.262 0.494 -1.969 1.00 0.00 H new ATOM 0 HA VAL A 30 7.954 -1.652 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 30 6.233 0.081 0.453 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.820 -0.543 2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.946 -1.958 1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.631 -1.659 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.297 1.389 0.762 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.127 0.351 -0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.769 1.380 -0.938 1.00 0.00 H new ATOM 422 N HIS A 31 4.752 -2.128 -0.749 1.00 0.00 N ATOM 423 CA HIS A 31 3.751 -3.140 -0.430 1.00 0.00 C ATOM 424 C HIS A 31 3.897 -4.355 -1.340 1.00 0.00 C ATOM 425 O HIS A 31 3.809 -5.496 -0.886 1.00 0.00 O ATOM 426 CB HIS A 31 2.344 -2.555 -0.562 1.00 0.00 C ATOM 427 CG HIS A 31 1.286 -3.588 -0.796 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.815 -4.423 0.196 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.604 -3.919 -1.917 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.109 -5.223 -0.305 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.256 -4.937 -1.586 1.00 0.00 N ATOM 0 H HIS A 31 4.366 -1.219 -1.006 1.00 0.00 H new ATOM 0 HA HIS A 31 3.909 -3.459 0.600 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.104 -2.000 0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.332 -1.841 -1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.715 -3.466 -2.891 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.652 -5.981 0.240 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.903 -5.398 -2.226 1.00 0.00 H new ATOM 439 N GLN A 32 4.119 -4.102 -2.626 1.00 0.00 N ATOM 440 CA GLN A 32 4.275 -5.176 -3.600 1.00 0.00 C ATOM 441 C GLN A 32 5.244 -6.238 -3.088 1.00 0.00 C ATOM 442 O GLN A 32 5.112 -7.418 -3.411 1.00 0.00 O ATOM 443 CB GLN A 32 4.771 -4.616 -4.933 1.00 0.00 C ATOM 444 CG GLN A 32 3.731 -3.788 -5.670 1.00 0.00 C ATOM 445 CD GLN A 32 4.003 -3.700 -7.159 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.806 -4.460 -7.701 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.333 -2.770 -7.830 1.00 0.00 N ATOM 0 H GLN A 32 4.195 -3.163 -3.017 1.00 0.00 H new ATOM 0 HA GLN A 32 3.301 -5.641 -3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.653 -4.001 -4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.084 -5.443 -5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.745 -4.224 -5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.707 -2.783 -5.249 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.677 -2.161 -7.341 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.475 -2.665 -8.835 1.00 0.00 H new ATOM 456 N GLN A 33 6.217 -5.809 -2.291 1.00 0.00 N ATOM 457 CA GLN A 33 7.208 -6.723 -1.737 1.00 0.00 C ATOM 458 C GLN A 33 6.534 -7.875 -0.999 1.00 0.00 C ATOM 459 O GLN A 33 7.013 -9.009 -1.028 1.00 0.00 O ATOM 460 CB GLN A 33 8.149 -5.976 -0.789 1.00 0.00 C ATOM 461 CG GLN A 33 9.023 -4.946 -1.487 1.00 0.00 C ATOM 462 CD GLN A 33 10.192 -4.498 -0.633 1.00 0.00 C ATOM 463 OE1 GLN A 33 11.143 -5.250 -0.417 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.127 -3.266 -0.140 1.00 0.00 N ATOM 0 H GLN A 33 6.340 -4.835 -2.015 1.00 0.00 H new ATOM 0 HA GLN A 33 7.787 -7.134 -2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.557 -5.478 -0.021 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.788 -6.698 -0.281 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.399 -5.367 -2.420 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.417 -4.079 -1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.320 -2.677 -0.344 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.884 -2.909 0.443 1.00 0.00 H new ATOM 473 N ILE A 34 5.421 -7.576 -0.337 1.00 0.00 N ATOM 474 CA ILE A 34 4.681 -8.588 0.408 1.00 0.00 C ATOM 475 C ILE A 34 4.315 -9.769 -0.484 1.00 0.00 C ATOM 476 O ILE A 34 4.260 -10.912 -0.028 1.00 0.00 O ATOM 477 CB ILE A 34 3.395 -8.005 1.022 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.870 -8.924 2.128 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.338 -7.804 -0.053 1.00 0.00 C ATOM 480 CD1 ILE A 34 2.068 -8.199 3.186 1.00 0.00 C ATOM 0 H ILE A 34 5.012 -6.642 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 34 5.334 -8.931 1.210 1.00 0.00 H new ATOM 0 HB ILE A 34 3.627 -7.035 1.461 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.248 -9.699 1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.713 -9.426 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.435 -7.391 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.714 -7.115 -0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.106 -8.762 -0.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.728 -8.912 3.937 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.692 -7.442 3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.205 -7.720 2.724 1.00 0.00 H new ATOM 492 N HIS A 35 4.067 -9.487 -1.759 1.00 0.00 N ATOM 493 CA HIS A 35 3.709 -10.527 -2.717 1.00 0.00 C ATOM 494 C HIS A 35 4.942 -11.310 -3.156 1.00 0.00 C ATOM 495 O HIS A 35 5.126 -12.466 -2.775 1.00 0.00 O ATOM 496 CB HIS A 35 3.020 -9.912 -3.935 1.00 0.00 C ATOM 497 CG HIS A 35 1.772 -9.155 -3.599 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.754 -9.683 -2.834 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.382 -7.901 -3.928 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.209 -8.787 -2.708 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.148 -7.697 -3.362 1.00 0.00 N ATOM 0 H HIS A 35 4.107 -8.547 -2.153 1.00 0.00 H new ATOM 0 HA HIS A 35 3.020 -11.215 -2.228 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.718 -9.242 -4.437 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.775 -10.704 -4.642 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.938 -7.193 -4.525 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.131 -8.923 -2.163 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.404 -6.842 -3.435 1.00 0.00 H new