USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 26 SER OG : rot 180:sc= -0.079 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.656 X(o=-0.73,f=-0.44) USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -0.476 USER MOD Set 2.2: A 18 CYS SG : rot -44:sc= 0.835 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.51 K(o=-2.1,f=-5.1) USER MOD Set 2.4: A 32 GLN : amide:sc= 0 X(o=-2.1,f=-2.4) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.969 K(o=-2.1,f=-7.1!) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= -0.083 (180deg=-0.547) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -48:sc= 0.877 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc=0.000799 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -0.105 X(o=-0.1,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.909 13.122 0.032 1.00 0.00 N ATOM 103 CA LYS A 11 -2.637 12.466 0.307 1.00 0.00 C ATOM 104 C LYS A 11 -2.079 11.809 -0.952 1.00 0.00 C ATOM 105 O LYS A 11 -2.812 11.242 -1.762 1.00 0.00 O ATOM 106 CB LYS A 11 -2.808 11.417 1.409 1.00 0.00 C ATOM 107 CG LYS A 11 -3.082 12.013 2.779 1.00 0.00 C ATOM 108 CD LYS A 11 -3.484 10.945 3.782 1.00 0.00 C ATOM 109 CE LYS A 11 -4.221 11.545 4.969 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.521 12.149 4.568 1.00 0.00 N ATOM 0 HA LYS A 11 -1.931 13.226 0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.628 10.751 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.906 10.807 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.192 12.532 3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.875 12.757 2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.119 10.206 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.595 10.420 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.396 10.771 5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.596 12.306 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.153 12.191 5.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.360 13.111 4.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.959 11.568 3.825 1.00 0.00 H new ATOM 124 N PRO A 12 -0.751 11.885 -1.121 1.00 0.00 N ATOM 125 CA PRO A 12 -0.066 11.302 -2.278 1.00 0.00 C ATOM 126 C PRO A 12 -0.073 9.778 -2.249 1.00 0.00 C ATOM 127 O PRO A 12 -0.851 9.165 -1.517 1.00 0.00 O ATOM 128 CB PRO A 12 1.364 11.833 -2.148 1.00 0.00 C ATOM 129 CG PRO A 12 1.535 12.111 -0.695 1.00 0.00 C ATOM 130 CD PRO A 12 0.185 12.546 -0.196 1.00 0.00 C ATOM 0 HA PRO A 12 -0.551 11.570 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.091 11.101 -2.499 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.507 12.735 -2.743 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.879 11.223 -0.165 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.281 12.889 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.018 12.234 0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.077 13.630 -0.222 1.00 0.00 H new ATOM 138 N TYR A 13 0.798 9.171 -3.047 1.00 0.00 N ATOM 139 CA TYR A 13 0.890 7.717 -3.114 1.00 0.00 C ATOM 140 C TYR A 13 -0.496 7.087 -3.200 1.00 0.00 C ATOM 141 O TYR A 13 -0.853 6.233 -2.388 1.00 0.00 O ATOM 142 CB TYR A 13 1.634 7.176 -1.892 1.00 0.00 C ATOM 143 CG TYR A 13 3.074 7.629 -1.810 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.403 8.877 -1.296 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.107 6.807 -2.246 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.718 9.295 -1.220 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.424 7.216 -2.173 1.00 0.00 C ATOM 148 CZ TYR A 13 5.725 8.461 -1.660 1.00 0.00 C ATOM 149 OH TYR A 13 7.035 8.873 -1.585 1.00 0.00 O ATOM 0 H TYR A 13 1.451 9.663 -3.657 1.00 0.00 H new ATOM 0 HA TYR A 13 1.445 7.454 -4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.111 7.492 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.605 6.087 -1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.617 9.532 -0.950 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.876 5.832 -2.649 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.956 10.269 -0.818 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.214 6.565 -2.516 1.00 0.00 H new ATOM 0 HH TYR A 13 7.620 8.169 -1.934 1.00 0.00 H new ATOM 159 N GLU A 14 -1.274 7.515 -4.190 1.00 0.00 N ATOM 160 CA GLU A 14 -2.622 6.992 -4.382 1.00 0.00 C ATOM 161 C GLU A 14 -2.580 5.563 -4.914 1.00 0.00 C ATOM 162 O GLU A 14 -2.104 5.314 -6.022 1.00 0.00 O ATOM 163 CB GLU A 14 -3.405 7.885 -5.347 1.00 0.00 C ATOM 164 CG GLU A 14 -4.912 7.796 -5.170 1.00 0.00 C ATOM 165 CD GLU A 14 -5.664 8.718 -6.110 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.216 9.868 -6.298 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.702 8.289 -6.658 1.00 0.00 O ATOM 0 H GLU A 14 -0.994 8.221 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.124 6.986 -3.415 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.091 8.920 -5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.151 7.610 -6.371 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.234 6.769 -5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.169 8.045 -4.140 1.00 0.00 H new ATOM 174 N CYS A 15 -3.082 4.626 -4.116 1.00 0.00 N ATOM 175 CA CYS A 15 -3.103 3.221 -4.503 1.00 0.00 C ATOM 176 C CYS A 15 -3.716 3.048 -5.890 1.00 0.00 C ATOM 177 O CYS A 15 -4.843 3.476 -6.139 1.00 0.00 O ATOM 178 CB CYS A 15 -3.889 2.399 -3.480 1.00 0.00 C ATOM 179 SG CYS A 15 -3.810 0.600 -3.753 1.00 0.00 S ATOM 0 H CYS A 15 -3.480 4.815 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.074 2.863 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.510 2.621 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.932 2.714 -3.502 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.218 -0.019 -2.685 1.00 0.00 H new ATOM 184 N SER A 16 -2.965 2.418 -6.788 1.00 0.00 N ATOM 185 CA SER A 16 -3.433 2.192 -8.151 1.00 0.00 C ATOM 186 C SER A 16 -4.176 0.863 -8.256 1.00 0.00 C ATOM 187 O SER A 16 -4.105 0.179 -9.278 1.00 0.00 O ATOM 188 CB SER A 16 -2.255 2.209 -9.127 1.00 0.00 C ATOM 189 OG SER A 16 -2.699 2.076 -10.465 1.00 0.00 O ATOM 0 H SER A 16 -2.031 2.055 -6.597 1.00 0.00 H new ATOM 0 HA SER A 16 -4.122 2.996 -8.411 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.700 3.141 -9.016 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.568 1.398 -8.886 1.00 0.00 H new ATOM 0 HG SER A 16 -3.333 1.332 -10.527 1.00 0.00 H new ATOM 195 N ASP A 17 -4.888 0.505 -7.194 1.00 0.00 N ATOM 196 CA ASP A 17 -5.645 -0.741 -7.165 1.00 0.00 C ATOM 197 C ASP A 17 -7.055 -0.508 -6.631 1.00 0.00 C ATOM 198 O ASP A 17 -8.015 -1.126 -7.091 1.00 0.00 O ATOM 199 CB ASP A 17 -4.926 -1.781 -6.305 1.00 0.00 C ATOM 200 CG ASP A 17 -3.979 -2.646 -7.114 1.00 0.00 C ATOM 201 OD1 ASP A 17 -3.374 -2.126 -8.074 1.00 0.00 O ATOM 202 OD2 ASP A 17 -3.843 -3.844 -6.787 1.00 0.00 O ATOM 0 H ASP A 17 -4.957 1.060 -6.341 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.720 -1.115 -8.186 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.368 -1.274 -5.518 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.664 -2.416 -5.814 1.00 0.00 H new ATOM 207 N CYS A 18 -7.172 0.387 -5.655 1.00 0.00 N ATOM 208 CA CYS A 18 -8.463 0.701 -5.056 1.00 0.00 C ATOM 209 C CYS A 18 -8.688 2.210 -5.010 1.00 0.00 C ATOM 210 O CYS A 18 -9.745 2.702 -5.404 1.00 0.00 O ATOM 211 CB CYS A 18 -8.548 0.119 -3.644 1.00 0.00 C ATOM 212 SG CYS A 18 -7.239 0.700 -2.519 1.00 0.00 S ATOM 0 H CYS A 18 -6.387 0.907 -5.262 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.241 0.253 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.518 0.372 -3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.501 -0.968 -3.707 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.095 0.678 -3.136 1.00 0.00 H new ATOM 217 N GLY A 19 -7.687 2.938 -4.527 1.00 0.00 N ATOM 218 CA GLY A 19 -7.795 4.383 -4.438 1.00 0.00 C ATOM 219 C GLY A 19 -7.167 4.935 -3.174 1.00 0.00 C ATOM 220 O GLY A 19 -6.776 6.101 -3.124 1.00 0.00 O ATOM 0 H GLY A 19 -6.802 2.553 -4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.314 4.834 -5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.846 4.668 -4.472 1.00 0.00 H new ATOM 224 N LYS A 20 -7.071 4.096 -2.148 1.00 0.00 N ATOM 225 CA LYS A 20 -6.487 4.506 -0.876 1.00 0.00 C ATOM 226 C LYS A 20 -5.113 5.134 -1.086 1.00 0.00 C ATOM 227 O LYS A 20 -4.208 4.502 -1.629 1.00 0.00 O ATOM 228 CB LYS A 20 -6.372 3.306 0.066 1.00 0.00 C ATOM 229 CG LYS A 20 -7.595 3.102 0.944 1.00 0.00 C ATOM 230 CD LYS A 20 -7.514 1.798 1.720 1.00 0.00 C ATOM 231 CE LYS A 20 -8.783 1.545 2.519 1.00 0.00 C ATOM 232 NZ LYS A 20 -9.801 0.804 1.724 1.00 0.00 N ATOM 0 H LYS A 20 -7.390 3.128 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.143 5.251 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.205 2.405 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.496 3.437 0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.687 3.936 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.492 3.103 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.347 0.972 1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.658 1.827 2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.540 0.977 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.201 2.497 2.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.651 0.651 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.053 1.357 0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.412 -0.115 1.432 1.00 0.00 H new ATOM 246 N SER A 21 -4.965 6.382 -0.651 1.00 0.00 N ATOM 247 CA SER A 21 -3.702 7.096 -0.793 1.00 0.00 C ATOM 248 C SER A 21 -2.981 7.196 0.548 1.00 0.00 C ATOM 249 O SER A 21 -3.557 6.914 1.598 1.00 0.00 O ATOM 250 CB SER A 21 -3.945 8.496 -1.361 1.00 0.00 C ATOM 251 OG SER A 21 -4.994 9.152 -0.670 1.00 0.00 O ATOM 0 H SER A 21 -5.704 6.919 -0.198 1.00 0.00 H new ATOM 0 HA SER A 21 -3.071 6.536 -1.484 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.031 9.086 -1.286 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.192 8.424 -2.420 1.00 0.00 H new ATOM 0 HG SER A 21 -5.128 10.045 -1.051 1.00 0.00 H new ATOM 257 N PHE A 22 -1.716 7.601 0.503 1.00 0.00 N ATOM 258 CA PHE A 22 -0.914 7.739 1.713 1.00 0.00 C ATOM 259 C PHE A 22 0.153 8.816 1.539 1.00 0.00 C ATOM 260 O PHE A 22 0.596 9.091 0.424 1.00 0.00 O ATOM 261 CB PHE A 22 -0.255 6.404 2.068 1.00 0.00 C ATOM 262 CG PHE A 22 -1.232 5.273 2.216 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.680 4.577 1.105 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.702 4.906 3.467 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.580 3.537 1.239 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.602 3.867 3.607 1.00 0.00 C ATOM 267 CZ PHE A 22 -3.041 3.180 2.492 1.00 0.00 C ATOM 0 H PHE A 22 -1.224 7.839 -0.358 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.576 8.037 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.469 6.149 1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.300 6.518 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.322 4.850 0.123 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.361 5.438 4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.923 3.003 0.365 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.962 3.592 4.587 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.743 2.366 2.599 1.00 0.00 H new ATOM 277 N ILE A 23 0.560 9.421 2.649 1.00 0.00 N ATOM 278 CA ILE A 23 1.575 10.467 2.620 1.00 0.00 C ATOM 279 C ILE A 23 2.975 9.872 2.520 1.00 0.00 C ATOM 280 O ILE A 23 3.882 10.482 1.953 1.00 0.00 O ATOM 281 CB ILE A 23 1.498 11.361 3.872 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.105 11.981 3.998 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.563 12.446 3.815 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.162 12.599 5.353 1.00 0.00 C ATOM 0 H ILE A 23 0.203 9.205 3.580 1.00 0.00 H new ATOM 0 HA ILE A 23 1.377 11.074 1.737 1.00 0.00 H new ATOM 0 HB ILE A 23 1.682 10.745 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.015 12.745 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.644 11.213 3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.495 13.069 4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.550 11.985 3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.408 13.062 2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.168 13.019 5.370 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.075 11.835 6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.564 13.390 5.542 1.00 0.00 H new ATOM 296 N LYS A 24 3.144 8.676 3.072 1.00 0.00 N ATOM 297 CA LYS A 24 4.433 7.994 3.042 1.00 0.00 C ATOM 298 C LYS A 24 4.388 6.784 2.116 1.00 0.00 C ATOM 299 O LYS A 24 3.326 6.205 1.884 1.00 0.00 O ATOM 300 CB LYS A 24 4.834 7.556 4.453 1.00 0.00 C ATOM 301 CG LYS A 24 5.376 8.686 5.310 1.00 0.00 C ATOM 302 CD LYS A 24 6.828 8.988 4.981 1.00 0.00 C ATOM 303 CE LYS A 24 7.265 10.323 5.564 1.00 0.00 C ATOM 304 NZ LYS A 24 8.455 10.874 4.857 1.00 0.00 N ATOM 0 H LYS A 24 2.404 8.158 3.546 1.00 0.00 H new ATOM 0 HA LYS A 24 5.177 8.693 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.967 7.119 4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.588 6.772 4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.773 9.581 5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.288 8.419 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.464 8.193 5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.962 9.001 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.442 11.035 5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.496 10.199 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.722 11.784 5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.248 10.207 4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.227 11.016 3.852 1.00 0.00 H new ATOM 318 N LYS A 25 5.547 6.404 1.588 1.00 0.00 N ATOM 319 CA LYS A 25 5.641 5.260 0.689 1.00 0.00 C ATOM 320 C LYS A 25 5.350 3.960 1.431 1.00 0.00 C ATOM 321 O LYS A 25 4.598 3.113 0.948 1.00 0.00 O ATOM 322 CB LYS A 25 7.031 5.198 0.053 1.00 0.00 C ATOM 323 CG LYS A 25 7.090 4.340 -1.198 1.00 0.00 C ATOM 324 CD LYS A 25 8.440 4.450 -1.887 1.00 0.00 C ATOM 325 CE LYS A 25 8.349 4.065 -3.356 1.00 0.00 C ATOM 326 NZ LYS A 25 9.694 3.838 -3.954 1.00 0.00 N ATOM 0 H LYS A 25 6.435 6.872 1.768 1.00 0.00 H new ATOM 0 HA LYS A 25 4.895 5.384 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.353 6.209 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.739 4.808 0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.898 3.300 -0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.303 4.646 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.812 5.471 -1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.160 3.804 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.749 3.161 -3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.835 4.853 -3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.589 3.578 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.258 4.708 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.175 3.069 -3.445 1.00 0.00 H new ATOM 340 N SER A 26 5.950 3.808 2.607 1.00 0.00 N ATOM 341 CA SER A 26 5.758 2.608 3.414 1.00 0.00 C ATOM 342 C SER A 26 4.274 2.354 3.663 1.00 0.00 C ATOM 343 O SER A 26 3.795 1.229 3.520 1.00 0.00 O ATOM 344 CB SER A 26 6.495 2.742 4.748 1.00 0.00 C ATOM 345 OG SER A 26 5.952 3.794 5.527 1.00 0.00 O ATOM 0 H SER A 26 6.573 4.500 3.023 1.00 0.00 H new ATOM 0 HA SER A 26 6.167 1.760 2.865 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.428 1.804 5.300 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.553 2.929 4.565 1.00 0.00 H new ATOM 0 HG SER A 26 6.439 3.858 6.375 1.00 0.00 H new ATOM 351 N GLN A 27 3.554 3.407 4.035 1.00 0.00 N ATOM 352 CA GLN A 27 2.125 3.298 4.305 1.00 0.00 C ATOM 353 C GLN A 27 1.405 2.603 3.154 1.00 0.00 C ATOM 354 O GLN A 27 0.587 1.708 3.369 1.00 0.00 O ATOM 355 CB GLN A 27 1.521 4.684 4.537 1.00 0.00 C ATOM 356 CG GLN A 27 1.930 5.311 5.860 1.00 0.00 C ATOM 357 CD GLN A 27 1.759 4.365 7.032 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.699 4.315 7.656 1.00 0.00 O ATOM 359 NE2 GLN A 27 2.806 3.608 7.339 1.00 0.00 N ATOM 0 H GLN A 27 3.936 4.345 4.156 1.00 0.00 H new ATOM 0 HA GLN A 27 1.996 2.698 5.206 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.822 5.344 3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.434 4.609 4.501 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.972 5.626 5.802 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.335 6.208 6.032 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.666 3.682 6.795 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.751 2.953 8.119 1.00 0.00 H new ATOM 368 N LEU A 28 1.714 3.021 1.931 1.00 0.00 N ATOM 369 CA LEU A 28 1.097 2.439 0.745 1.00 0.00 C ATOM 370 C LEU A 28 1.617 1.027 0.497 1.00 0.00 C ATOM 371 O LEU A 28 0.852 0.062 0.507 1.00 0.00 O ATOM 372 CB LEU A 28 1.369 3.317 -0.479 1.00 0.00 C ATOM 373 CG LEU A 28 0.904 2.756 -1.823 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.610 2.841 -1.942 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.573 3.499 -2.970 1.00 0.00 C ATOM 0 H LEU A 28 2.388 3.761 1.735 1.00 0.00 H new ATOM 0 HA LEU A 28 0.022 2.386 0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.886 4.282 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.441 3.503 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 28 1.194 1.707 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.923 2.437 -2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.071 2.265 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.923 3.882 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.231 3.087 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.314 4.556 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.655 3.387 -2.895 1.00 0.00 H new ATOM 387 N HIS A 29 2.923 0.912 0.277 1.00 0.00 N ATOM 388 CA HIS A 29 3.546 -0.383 0.030 1.00 0.00 C ATOM 389 C HIS A 29 2.908 -1.467 0.894 1.00 0.00 C ATOM 390 O HIS A 29 2.492 -2.511 0.392 1.00 0.00 O ATOM 391 CB HIS A 29 5.048 -0.311 0.308 1.00 0.00 C ATOM 392 CG HIS A 29 5.858 0.098 -0.883 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.212 -0.143 -0.991 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.499 0.733 -2.023 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.650 0.328 -2.145 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.630 0.865 -2.790 1.00 0.00 N ATOM 0 H HIS A 29 3.570 1.700 0.265 1.00 0.00 H new ATOM 0 HA HIS A 29 3.390 -0.640 -1.018 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.226 0.396 1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.392 -1.286 0.654 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.785 -0.612 -0.290 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.507 1.073 -2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.669 0.282 -2.501 1.00 0.00 H new ATOM 404 N VAL A 30 2.834 -1.211 2.197 1.00 0.00 N ATOM 405 CA VAL A 30 2.246 -2.164 3.130 1.00 0.00 C ATOM 406 C VAL A 30 0.810 -2.500 2.743 1.00 0.00 C ATOM 407 O VAL A 30 0.436 -3.670 2.658 1.00 0.00 O ATOM 408 CB VAL A 30 2.263 -1.621 4.572 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.599 -2.606 5.522 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.689 -1.323 5.011 1.00 0.00 C ATOM 0 H VAL A 30 3.174 -0.352 2.629 1.00 0.00 H new ATOM 0 HA VAL A 30 2.853 -3.068 3.082 1.00 0.00 H new ATOM 0 HB VAL A 30 1.696 -0.690 4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.621 -2.205 6.535 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.565 -2.765 5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.135 -3.555 5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.683 -0.940 6.032 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.281 -2.237 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.126 -0.578 4.347 1.00 0.00 H new ATOM 420 N HIS A 31 0.010 -1.465 2.507 1.00 0.00 N ATOM 421 CA HIS A 31 -1.386 -1.650 2.126 1.00 0.00 C ATOM 422 C HIS A 31 -1.498 -2.511 0.871 1.00 0.00 C ATOM 423 O HIS A 31 -2.157 -3.550 0.877 1.00 0.00 O ATOM 424 CB HIS A 31 -2.057 -0.296 1.891 1.00 0.00 C ATOM 425 CG HIS A 31 -3.278 -0.374 1.028 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.543 -0.592 1.532 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.423 -0.261 -0.313 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.413 -0.610 0.538 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.759 -0.411 -0.592 1.00 0.00 N ATOM 0 H HIS A 31 0.304 -0.491 2.573 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.894 -2.162 2.943 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.330 0.137 2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.338 0.381 1.429 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.771 -0.719 2.518 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.635 -0.086 -1.030 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.478 -0.762 0.633 1.00 0.00 H new ATOM 437 N GLN A 32 -0.850 -2.070 -0.203 1.00 0.00 N ATOM 438 CA GLN A 32 -0.878 -2.799 -1.465 1.00 0.00 C ATOM 439 C GLN A 32 -0.842 -4.305 -1.224 1.00 0.00 C ATOM 440 O GLN A 32 -1.353 -5.084 -2.028 1.00 0.00 O ATOM 441 CB GLN A 32 0.301 -2.383 -2.345 1.00 0.00 C ATOM 442 CG GLN A 32 0.359 -0.888 -2.618 1.00 0.00 C ATOM 443 CD GLN A 32 0.984 -0.564 -3.961 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.143 -0.893 -4.214 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.218 0.085 -4.829 1.00 0.00 N ATOM 0 H GLN A 32 -0.299 -1.212 -0.224 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.808 -2.553 -1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.229 -2.692 -1.865 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.241 -2.915 -3.294 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.650 -0.477 -2.582 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.930 -0.400 -1.828 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.737 0.338 -4.577 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.585 0.331 -5.749 1.00 0.00 H new ATOM 454 N ARG A 33 -0.234 -4.707 -0.113 1.00 0.00 N ATOM 455 CA ARG A 33 -0.130 -6.119 0.233 1.00 0.00 C ATOM 456 C ARG A 33 -1.468 -6.826 0.040 1.00 0.00 C ATOM 457 O ARG A 33 -1.537 -7.886 -0.583 1.00 0.00 O ATOM 458 CB ARG A 33 0.340 -6.279 1.680 1.00 0.00 C ATOM 459 CG ARG A 33 1.765 -5.805 1.913 1.00 0.00 C ATOM 460 CD ARG A 33 2.764 -6.939 1.742 1.00 0.00 C ATOM 461 NE ARG A 33 3.103 -7.163 0.339 1.00 0.00 N ATOM 462 CZ ARG A 33 4.210 -7.778 -0.061 1.00 0.00 C ATOM 463 NH1 ARG A 33 5.081 -8.229 0.831 1.00 0.00 N ATOM 464 NH2 ARG A 33 4.447 -7.944 -1.356 1.00 0.00 N ATOM 0 H ARG A 33 0.194 -4.074 0.563 1.00 0.00 H new ATOM 0 HA ARG A 33 0.602 -6.577 -0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.331 -5.722 2.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.264 -7.329 1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.001 -5.002 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.852 -5.390 2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.671 -6.711 2.302 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.350 -7.854 2.165 1.00 0.00 H new ATOM 0 HE ARG A 33 2.454 -6.829 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.902 -8.104 1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.930 -8.701 0.521 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.779 -7.599 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.297 -8.416 -1.662 1.00 0.00 H new ATOM 478 N ILE A 34 -2.528 -6.233 0.580 1.00 0.00 N ATOM 479 CA ILE A 34 -3.863 -6.806 0.467 1.00 0.00 C ATOM 480 C ILE A 34 -4.224 -7.075 -0.990 1.00 0.00 C ATOM 481 O ILE A 34 -4.980 -7.999 -1.293 1.00 0.00 O ATOM 482 CB ILE A 34 -4.927 -5.880 1.085 1.00 0.00 C ATOM 483 CG1 ILE A 34 -5.102 -4.625 0.229 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.542 -5.507 2.509 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.377 -3.866 0.522 1.00 0.00 C ATOM 0 H ILE A 34 -2.488 -5.356 1.100 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.850 -7.748 1.016 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.878 -6.412 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.250 -3.964 0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.091 -4.909 -0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.304 -4.852 2.932 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.464 -6.411 3.113 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.582 -4.990 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.434 -2.988 -0.122 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.236 -4.511 0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.381 -3.551 1.566 1.00 0.00 H new ATOM 497 N HIS A 35 -3.678 -6.263 -1.889 1.00 0.00 N ATOM 498 CA HIS A 35 -3.941 -6.415 -3.316 1.00 0.00 C ATOM 499 C HIS A 35 -3.091 -7.535 -3.908 1.00 0.00 C ATOM 500 O HIS A 35 -3.614 -8.475 -4.509 1.00 0.00 O ATOM 501 CB HIS A 35 -3.660 -5.103 -4.050 1.00 0.00 C ATOM 502 CG HIS A 35 -4.602 -3.998 -3.683 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.974 -4.142 -3.698 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.363 -2.726 -3.287 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.537 -3.005 -3.330 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.582 -2.130 -3.074 1.00 0.00 N ATOM 0 H HIS A 35 -3.051 -5.493 -1.655 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.992 -6.675 -3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.640 -4.786 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.719 -5.277 -5.124 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.394 -2.265 -3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.599 -2.822 -3.252 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.726 -1.168 -2.768 1.00 0.00 H new