USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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= -1.1 USER MOD Set 1.2: A 18 CYS SG : rot -147:sc= 0.35 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.842 K(o=-5,f=-7.5) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.101 X(o=-5,f=-5.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.47! C(o=-5!,f=-8!) USER MOD Set 2.1: A 13 TYR OH : rot 30:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -55:sc= 0.00575 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.694 USER MOD Single : A 24 LYS NZ :NH3+ -115:sc= -0.149 (180deg=-1.41) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0543 USER MOD Single : A 27 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.34) USER MOD Single : A 29 HIS : no HD1:sc= -0.821 K(o=-0.82,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.250 13.055 -0.723 1.00 0.00 N ATOM 103 CA LYS A 11 -2.922 12.589 -0.341 1.00 0.00 C ATOM 104 C LYS A 11 -2.227 11.907 -1.515 1.00 0.00 C ATOM 105 O LYS A 11 -2.864 11.315 -2.387 1.00 0.00 O ATOM 106 CB LYS A 11 -3.019 11.621 0.841 1.00 0.00 C ATOM 107 CG LYS A 11 -3.366 12.299 2.155 1.00 0.00 C ATOM 108 CD LYS A 11 -3.069 11.399 3.342 1.00 0.00 C ATOM 109 CE LYS A 11 -4.215 10.435 3.612 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.249 11.038 4.497 1.00 0.00 N ATOM 0 HA LYS A 11 -2.331 13.456 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.774 10.866 0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.069 11.099 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.799 13.225 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.422 12.570 2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.155 10.836 3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.890 12.010 4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.672 10.141 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.825 9.528 4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.013 10.350 4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.819 11.296 5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.639 11.890 4.045 1.00 0.00 H new ATOM 124 N PRO A 12 -0.888 11.988 -1.539 1.00 0.00 N ATOM 125 CA PRO A 12 -0.077 11.382 -2.599 1.00 0.00 C ATOM 126 C PRO A 12 -0.082 9.859 -2.534 1.00 0.00 C ATOM 127 O PRO A 12 -0.915 9.259 -1.854 1.00 0.00 O ATOM 128 CB PRO A 12 1.327 11.925 -2.326 1.00 0.00 C ATOM 129 CG PRO A 12 1.335 12.239 -0.869 1.00 0.00 C ATOM 130 CD PRO A 12 -0.063 12.677 -0.533 1.00 0.00 C ATOM 0 HA PRO A 12 -0.457 11.625 -3.592 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.092 11.190 -2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.531 12.813 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.622 11.366 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.055 13.025 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.342 12.389 0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.171 13.760 -0.598 1.00 0.00 H new ATOM 138 N TYR A 13 0.854 9.238 -3.243 1.00 0.00 N ATOM 139 CA TYR A 13 0.957 7.784 -3.267 1.00 0.00 C ATOM 140 C TYR A 13 -0.426 7.141 -3.312 1.00 0.00 C ATOM 141 O TYR A 13 -0.714 6.210 -2.561 1.00 0.00 O ATOM 142 CB TYR A 13 1.723 7.286 -2.040 1.00 0.00 C ATOM 143 CG TYR A 13 3.114 7.865 -1.918 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.325 9.094 -1.306 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.218 7.183 -2.415 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.595 9.628 -1.194 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.491 7.708 -2.305 1.00 0.00 C ATOM 148 CZ TYR A 13 5.674 8.931 -1.694 1.00 0.00 C ATOM 149 OH TYR A 13 6.940 9.458 -1.583 1.00 0.00 O ATOM 0 H TYR A 13 1.553 9.719 -3.809 1.00 0.00 H new ATOM 0 HA TYR A 13 1.501 7.498 -4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.156 7.534 -1.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.794 6.199 -2.083 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.482 9.642 -0.911 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.078 6.226 -2.896 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.741 10.586 -0.717 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.338 7.164 -2.695 1.00 0.00 H new ATOM 0 HH TYR A 13 6.993 10.015 -0.778 1.00 0.00 H new ATOM 159 N GLU A 14 -1.276 7.645 -4.201 1.00 0.00 N ATOM 160 CA GLU A 14 -2.629 7.120 -4.345 1.00 0.00 C ATOM 161 C GLU A 14 -2.605 5.702 -4.910 1.00 0.00 C ATOM 162 O GLU A 14 -2.081 5.464 -5.998 1.00 0.00 O ATOM 163 CB GLU A 14 -3.458 8.029 -5.255 1.00 0.00 C ATOM 164 CG GLU A 14 -4.955 7.930 -5.012 1.00 0.00 C ATOM 165 CD GLU A 14 -5.752 8.869 -5.897 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.816 8.623 -7.119 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.314 9.850 -5.365 1.00 0.00 O ATOM 0 H GLU A 14 -1.052 8.415 -4.831 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.087 7.091 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.142 9.062 -5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.249 7.776 -6.295 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.281 6.905 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.166 8.155 -3.967 1.00 0.00 H new ATOM 174 N CYS A 15 -3.177 4.764 -4.162 1.00 0.00 N ATOM 175 CA CYS A 15 -3.222 3.370 -4.586 1.00 0.00 C ATOM 176 C CYS A 15 -3.960 3.228 -5.914 1.00 0.00 C ATOM 177 O CYS A 15 -5.142 3.556 -6.017 1.00 0.00 O ATOM 178 CB CYS A 15 -3.902 2.512 -3.517 1.00 0.00 C ATOM 179 SG CYS A 15 -3.449 0.749 -3.580 1.00 0.00 S ATOM 0 H CYS A 15 -3.616 4.944 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.197 3.025 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.647 2.907 -2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.983 2.603 -3.627 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.516 0.034 -3.780 1.00 0.00 H new ATOM 184 N SER A 16 -3.254 2.737 -6.927 1.00 0.00 N ATOM 185 CA SER A 16 -3.841 2.554 -8.250 1.00 0.00 C ATOM 186 C SER A 16 -4.536 1.200 -8.354 1.00 0.00 C ATOM 187 O SER A 16 -4.516 0.558 -9.404 1.00 0.00 O ATOM 188 CB SER A 16 -2.763 2.671 -9.330 1.00 0.00 C ATOM 189 OG SER A 16 -3.329 3.029 -10.578 1.00 0.00 O ATOM 0 H SER A 16 -2.275 2.459 -6.858 1.00 0.00 H new ATOM 0 HA SER A 16 -4.584 3.337 -8.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.026 3.418 -9.034 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.235 1.722 -9.425 1.00 0.00 H new ATOM 0 HG SER A 16 -4.030 2.387 -10.815 1.00 0.00 H new ATOM 195 N ASP A 17 -5.151 0.772 -7.256 1.00 0.00 N ATOM 196 CA ASP A 17 -5.854 -0.505 -7.223 1.00 0.00 C ATOM 197 C ASP A 17 -7.253 -0.340 -6.636 1.00 0.00 C ATOM 198 O ASP A 17 -8.212 -0.948 -7.110 1.00 0.00 O ATOM 199 CB ASP A 17 -5.062 -1.526 -6.405 1.00 0.00 C ATOM 200 CG ASP A 17 -4.104 -2.334 -7.258 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.418 -2.566 -8.445 1.00 0.00 O ATOM 202 OD2 ASP A 17 -3.040 -2.732 -6.740 1.00 0.00 O ATOM 0 H ASP A 17 -5.177 1.291 -6.378 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.949 -0.866 -8.247 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.502 -1.008 -5.627 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.755 -2.201 -5.903 1.00 0.00 H new ATOM 207 N CYS A 18 -7.361 0.487 -5.601 1.00 0.00 N ATOM 208 CA CYS A 18 -8.641 0.732 -4.948 1.00 0.00 C ATOM 209 C CYS A 18 -8.983 2.219 -4.961 1.00 0.00 C ATOM 210 O CYS A 18 -10.096 2.608 -5.310 1.00 0.00 O ATOM 211 CB CYS A 18 -8.609 0.217 -3.507 1.00 0.00 C ATOM 212 SG CYS A 18 -7.260 0.912 -2.499 1.00 0.00 S ATOM 0 H CYS A 18 -6.577 0.999 -5.197 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.411 0.195 -5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.561 0.447 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.514 -0.869 -3.522 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.851 0.020 -1.646 1.00 0.00 H new ATOM 217 N GLY A 19 -8.015 3.046 -4.577 1.00 0.00 N ATOM 218 CA GLY A 19 -8.232 4.481 -4.552 1.00 0.00 C ATOM 219 C GLY A 19 -7.612 5.140 -3.336 1.00 0.00 C ATOM 220 O GLY A 19 -7.375 6.348 -3.328 1.00 0.00 O ATOM 0 H GLY A 19 -7.085 2.748 -4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.813 4.925 -5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.303 4.684 -4.565 1.00 0.00 H new ATOM 224 N LYS A 20 -7.349 4.345 -2.304 1.00 0.00 N ATOM 225 CA LYS A 20 -6.753 4.858 -1.076 1.00 0.00 C ATOM 226 C LYS A 20 -5.543 5.735 -1.383 1.00 0.00 C ATOM 227 O LYS A 20 -5.059 5.767 -2.515 1.00 0.00 O ATOM 228 CB LYS A 20 -6.338 3.700 -0.165 1.00 0.00 C ATOM 229 CG LYS A 20 -7.429 3.263 0.797 1.00 0.00 C ATOM 230 CD LYS A 20 -6.846 2.678 2.073 1.00 0.00 C ATOM 231 CE LYS A 20 -6.556 3.760 3.101 1.00 0.00 C ATOM 232 NZ LYS A 20 -7.765 4.106 3.899 1.00 0.00 N ATOM 0 H LYS A 20 -7.539 3.343 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.500 5.466 -0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.047 2.850 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.458 3.995 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.062 4.116 1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.066 2.522 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.543 1.953 2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.927 2.140 1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.764 3.423 3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.187 4.652 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.526 4.847 4.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.513 4.452 3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.102 3.261 4.402 1.00 0.00 H new ATOM 246 N SER A 21 -5.059 6.444 -0.369 1.00 0.00 N ATOM 247 CA SER A 21 -3.908 7.323 -0.531 1.00 0.00 C ATOM 248 C SER A 21 -3.008 7.274 0.700 1.00 0.00 C ATOM 249 O SER A 21 -3.451 6.919 1.793 1.00 0.00 O ATOM 250 CB SER A 21 -4.368 8.760 -0.783 1.00 0.00 C ATOM 251 OG SER A 21 -5.370 8.807 -1.784 1.00 0.00 O ATOM 0 H SER A 21 -5.447 6.427 0.574 1.00 0.00 H new ATOM 0 HA SER A 21 -3.336 6.976 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.753 9.189 0.142 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.517 9.369 -1.087 1.00 0.00 H new ATOM 0 HG SER A 21 -5.648 9.736 -1.925 1.00 0.00 H new ATOM 257 N PHE A 22 -1.742 7.632 0.515 1.00 0.00 N ATOM 258 CA PHE A 22 -0.778 7.628 1.609 1.00 0.00 C ATOM 259 C PHE A 22 0.273 8.717 1.412 1.00 0.00 C ATOM 260 O PHE A 22 0.533 9.147 0.288 1.00 0.00 O ATOM 261 CB PHE A 22 -0.100 6.261 1.714 1.00 0.00 C ATOM 262 CG PHE A 22 -1.065 5.111 1.709 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.693 4.721 0.537 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.345 4.418 2.876 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.582 3.663 0.529 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.233 3.359 2.875 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.852 2.981 1.699 1.00 0.00 C ATOM 0 H PHE A 22 -1.359 7.929 -0.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.316 7.831 2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.596 6.145 0.883 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.489 6.226 2.630 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.485 5.250 -0.381 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.863 4.709 3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.065 3.370 -0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.443 2.828 3.792 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.546 2.153 1.695 1.00 0.00 H new ATOM 277 N ILE A 23 0.873 9.157 2.513 1.00 0.00 N ATOM 278 CA ILE A 23 1.896 10.194 2.462 1.00 0.00 C ATOM 279 C ILE A 23 3.283 9.590 2.272 1.00 0.00 C ATOM 280 O ILE A 23 4.072 10.061 1.453 1.00 0.00 O ATOM 281 CB ILE A 23 1.893 11.052 3.741 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.523 11.704 3.940 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.984 12.110 3.672 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.233 12.074 5.378 1.00 0.00 C ATOM 0 H ILE A 23 0.668 8.812 3.451 1.00 0.00 H new ATOM 0 HA ILE A 23 1.659 10.829 1.608 1.00 0.00 H new ATOM 0 HB ILE A 23 2.095 10.406 4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.463 12.601 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.250 11.022 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.969 12.708 4.583 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.955 11.625 3.572 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.811 12.756 2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.754 12.531 5.444 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.260 11.177 5.997 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.984 12.781 5.730 1.00 0.00 H new ATOM 296 N LYS A 24 3.574 8.541 3.034 1.00 0.00 N ATOM 297 CA LYS A 24 4.865 7.868 2.949 1.00 0.00 C ATOM 298 C LYS A 24 4.747 6.561 2.171 1.00 0.00 C ATOM 299 O LYS A 24 3.660 5.995 2.048 1.00 0.00 O ATOM 300 CB LYS A 24 5.412 7.591 4.351 1.00 0.00 C ATOM 301 CG LYS A 24 5.807 8.847 5.108 1.00 0.00 C ATOM 302 CD LYS A 24 6.290 8.523 6.512 1.00 0.00 C ATOM 303 CE LYS A 24 5.148 8.558 7.516 1.00 0.00 C ATOM 304 NZ LYS A 24 4.465 7.239 7.625 1.00 0.00 N ATOM 0 H LYS A 24 2.933 8.138 3.718 1.00 0.00 H new ATOM 0 HA LYS A 24 5.555 8.525 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.659 7.052 4.926 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.280 6.937 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.593 9.369 4.563 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.954 9.523 5.163 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.753 7.536 6.520 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.058 9.238 6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.532 8.850 8.493 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.425 9.318 7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.486 7.326 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.970 6.538 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.462 6.931 8.618 1.00 0.00 H new ATOM 318 N LYS A 25 5.872 6.085 1.649 1.00 0.00 N ATOM 319 CA LYS A 25 5.896 4.843 0.885 1.00 0.00 C ATOM 320 C LYS A 25 5.552 3.651 1.773 1.00 0.00 C ATOM 321 O LYS A 25 4.551 2.969 1.552 1.00 0.00 O ATOM 322 CB LYS A 25 7.273 4.638 0.249 1.00 0.00 C ATOM 323 CG LYS A 25 7.525 5.529 -0.955 1.00 0.00 C ATOM 324 CD LYS A 25 8.709 5.039 -1.773 1.00 0.00 C ATOM 325 CE LYS A 25 8.852 5.820 -3.070 1.00 0.00 C ATOM 326 NZ LYS A 25 9.420 7.177 -2.840 1.00 0.00 N ATOM 0 H LYS A 25 6.780 6.541 1.741 1.00 0.00 H new ATOM 0 HA LYS A 25 5.146 4.916 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.042 4.827 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.373 3.596 -0.054 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.634 5.555 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.710 6.550 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.623 5.135 -1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.584 3.980 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.494 5.269 -3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.877 5.911 -3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.502 7.678 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.794 7.712 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.361 7.090 -2.406 1.00 0.00 H new ATOM 340 N SER A 26 6.387 3.407 2.778 1.00 0.00 N ATOM 341 CA SER A 26 6.172 2.296 3.697 1.00 0.00 C ATOM 342 C SER A 26 4.686 2.114 3.991 1.00 0.00 C ATOM 343 O SER A 26 4.168 0.999 3.953 1.00 0.00 O ATOM 344 CB SER A 26 6.936 2.531 5.002 1.00 0.00 C ATOM 345 OG SER A 26 6.490 3.710 5.649 1.00 0.00 O ATOM 0 H SER A 26 7.218 3.964 2.976 1.00 0.00 H new ATOM 0 HA SER A 26 6.545 1.388 3.224 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.802 1.676 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.003 2.608 4.793 1.00 0.00 H new ATOM 0 HG SER A 26 6.992 3.837 6.481 1.00 0.00 H new ATOM 351 N GLN A 27 4.008 3.219 4.285 1.00 0.00 N ATOM 352 CA GLN A 27 2.581 3.181 4.586 1.00 0.00 C ATOM 353 C GLN A 27 1.809 2.479 3.474 1.00 0.00 C ATOM 354 O GLN A 27 0.999 1.588 3.734 1.00 0.00 O ATOM 355 CB GLN A 27 2.042 4.600 4.781 1.00 0.00 C ATOM 356 CG GLN A 27 2.292 5.160 6.172 1.00 0.00 C ATOM 357 CD GLN A 27 1.729 4.275 7.267 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.466 3.549 7.934 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.416 4.332 7.457 1.00 0.00 N ATOM 0 H GLN A 27 4.423 4.150 4.321 1.00 0.00 H new ATOM 0 HA GLN A 27 2.444 2.618 5.509 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.503 5.259 4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.970 4.603 4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.365 5.281 6.323 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.846 6.152 6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.156 4.949 6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.020 3.759 8.180 1.00 0.00 H new ATOM 368 N LEU A 28 2.062 2.887 2.236 1.00 0.00 N ATOM 369 CA LEU A 28 1.390 2.297 1.083 1.00 0.00 C ATOM 370 C LEU A 28 1.861 0.864 0.852 1.00 0.00 C ATOM 371 O LEU A 28 1.059 -0.027 0.574 1.00 0.00 O ATOM 372 CB LEU A 28 1.647 3.138 -0.168 1.00 0.00 C ATOM 373 CG LEU A 28 1.135 2.556 -1.486 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.377 2.398 -1.448 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.553 3.435 -2.656 1.00 0.00 C ATOM 0 H LEU A 28 2.728 3.624 2.004 1.00 0.00 H new ATOM 0 HA LEU A 28 0.320 2.280 1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.189 4.116 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.721 3.299 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 28 1.579 1.570 -1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.723 1.983 -2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.652 1.727 -0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.841 3.371 -1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.180 3.005 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.138 4.435 -2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.641 3.496 -2.695 1.00 0.00 H new ATOM 387 N HIS A 29 3.167 0.650 0.972 1.00 0.00 N ATOM 388 CA HIS A 29 3.746 -0.675 0.779 1.00 0.00 C ATOM 389 C HIS A 29 2.994 -1.720 1.598 1.00 0.00 C ATOM 390 O HIS A 29 2.707 -2.815 1.114 1.00 0.00 O ATOM 391 CB HIS A 29 5.224 -0.671 1.169 1.00 0.00 C ATOM 392 CG HIS A 29 6.115 -0.057 0.133 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.217 0.709 0.448 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.062 -0.101 -1.218 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.803 1.112 -0.666 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.122 0.633 -1.691 1.00 0.00 N ATOM 0 H HIS A 29 3.845 1.377 1.202 1.00 0.00 H new ATOM 0 HA HIS A 29 3.658 -0.933 -0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.342 -0.128 2.106 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.546 -1.696 1.352 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.324 -0.617 -1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.688 1.728 -0.728 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.347 0.784 -2.674 1.00 0.00 H new ATOM 404 N VAL A 30 2.678 -1.375 2.843 1.00 0.00 N ATOM 405 CA VAL A 30 1.960 -2.283 3.729 1.00 0.00 C ATOM 406 C VAL A 30 0.537 -2.519 3.237 1.00 0.00 C ATOM 407 O VAL A 30 -0.031 -3.594 3.437 1.00 0.00 O ATOM 408 CB VAL A 30 1.910 -1.739 5.169 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.074 -2.649 6.055 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.316 -1.582 5.728 1.00 0.00 C ATOM 0 H VAL A 30 2.908 -0.473 3.260 1.00 0.00 H new ATOM 0 HA VAL A 30 2.505 -3.227 3.724 1.00 0.00 H new ATOM 0 HB VAL A 30 1.439 -0.756 5.151 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.050 -2.248 7.068 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.058 -2.705 5.663 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.513 -3.646 6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.262 -1.197 6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.816 -2.551 5.733 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.879 -0.886 5.106 1.00 0.00 H new ATOM 420 N HIS A 31 -0.036 -1.508 2.592 1.00 0.00 N ATOM 421 CA HIS A 31 -1.395 -1.606 2.069 1.00 0.00 C ATOM 422 C HIS A 31 -1.434 -2.480 0.819 1.00 0.00 C ATOM 423 O HIS A 31 -2.170 -3.465 0.764 1.00 0.00 O ATOM 424 CB HIS A 31 -1.943 -0.215 1.751 1.00 0.00 C ATOM 425 CG HIS A 31 -3.206 -0.239 0.946 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.452 -0.422 1.507 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.411 -0.099 -0.385 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.369 -0.395 0.556 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.763 -0.201 -0.601 1.00 0.00 N ATOM 0 H HIS A 31 0.419 -0.612 2.419 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.020 -2.068 2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.127 0.316 2.685 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.186 0.349 1.207 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.637 -0.557 2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.652 0.063 -1.137 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.433 -0.512 0.700 1.00 0.00 H new ATOM 437 N GLN A 32 -0.639 -2.112 -0.180 1.00 0.00 N ATOM 438 CA GLN A 32 -0.586 -2.862 -1.429 1.00 0.00 C ATOM 439 C GLN A 32 -0.591 -4.364 -1.163 1.00 0.00 C ATOM 440 O GLN A 32 -0.983 -5.155 -2.021 1.00 0.00 O ATOM 441 CB GLN A 32 0.662 -2.478 -2.226 1.00 0.00 C ATOM 442 CG GLN A 32 0.499 -1.199 -3.032 1.00 0.00 C ATOM 443 CD GLN A 32 -0.030 -1.453 -4.430 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.333 -2.439 -5.073 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.892 -0.564 -4.909 1.00 0.00 N ATOM 0 H GLN A 32 -0.023 -1.300 -0.149 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.473 -2.612 -2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.500 -2.360 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.916 -3.294 -2.902 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.180 -0.527 -2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.461 -0.691 -3.099 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.165 0.238 -4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.281 -0.684 -5.844 1.00 0.00 H new ATOM 454 N ARG A 33 -0.152 -4.750 0.031 1.00 0.00 N ATOM 455 CA ARG A 33 -0.104 -6.157 0.409 1.00 0.00 C ATOM 456 C ARG A 33 -1.422 -6.853 0.082 1.00 0.00 C ATOM 457 O ARG A 33 -1.435 -7.998 -0.369 1.00 0.00 O ATOM 458 CB ARG A 33 0.201 -6.295 1.902 1.00 0.00 C ATOM 459 CG ARG A 33 1.552 -5.725 2.303 1.00 0.00 C ATOM 460 CD ARG A 33 1.830 -5.939 3.783 1.00 0.00 C ATOM 461 NE ARG A 33 2.219 -7.316 4.073 1.00 0.00 N ATOM 462 CZ ARG A 33 2.068 -7.887 5.263 1.00 0.00 C ATOM 463 NH1 ARG A 33 1.539 -7.202 6.268 1.00 0.00 N ATOM 464 NH2 ARG A 33 2.446 -9.144 5.450 1.00 0.00 N ATOM 0 H ARG A 33 0.175 -4.108 0.753 1.00 0.00 H new ATOM 0 HA ARG A 33 0.691 -6.635 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.580 -5.791 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.165 -7.350 2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.337 -6.197 1.712 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.580 -4.659 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.622 -5.263 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.941 -5.684 4.359 1.00 0.00 H new ATOM 0 HE ARG A 33 2.629 -7.870 3.321 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.247 -6.235 6.128 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.424 -7.643 7.181 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.853 -9.674 4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.329 -9.581 6.364 1.00 0.00 H new ATOM 478 N ILE A 34 -2.528 -6.153 0.313 1.00 0.00 N ATOM 479 CA ILE A 34 -3.850 -6.704 0.042 1.00 0.00 C ATOM 480 C ILE A 34 -4.093 -6.838 -1.457 1.00 0.00 C ATOM 481 O ILE A 34 -4.878 -7.679 -1.897 1.00 0.00 O ATOM 482 CB ILE A 34 -4.960 -5.829 0.654 1.00 0.00 C ATOM 483 CG1 ILE A 34 -5.014 -4.470 -0.047 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.732 -5.651 2.148 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.383 -3.827 -0.014 1.00 0.00 C ATOM 0 H ILE A 34 -2.535 -5.204 0.687 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.881 -7.692 0.502 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.917 -6.330 0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.295 -3.799 0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.704 -4.593 -1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.525 -5.030 2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.739 -6.626 2.636 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.768 -5.169 2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.347 -2.867 -0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.103 -4.478 -0.510 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.687 -3.672 1.021 1.00 0.00 H new ATOM 497 N HIS A 35 -3.412 -6.006 -2.239 1.00 0.00 N ATOM 498 CA HIS A 35 -3.552 -6.033 -3.690 1.00 0.00 C ATOM 499 C HIS A 35 -2.587 -7.040 -4.310 1.00 0.00 C ATOM 500 O HIS A 35 -2.419 -7.086 -5.529 1.00 0.00 O ATOM 501 CB HIS A 35 -3.301 -4.643 -4.274 1.00 0.00 C ATOM 502 CG HIS A 35 -4.360 -3.645 -3.921 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.701 -3.851 -4.168 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.270 -2.428 -3.335 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.390 -2.804 -3.750 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.545 -1.926 -3.240 1.00 0.00 N ATOM 0 H HIS A 35 -2.758 -5.305 -1.892 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.571 -6.339 -3.926 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 -4.278 -3.920 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.234 -4.721 -5.359 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.364 -1.942 -3.004 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.462 -2.686 -3.814 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.798 -1.022 -2.841 1.00 0.00 H new