USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 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 15 CYS SG : rot -20:sc= -0.566 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.104 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.29! K(o=-10!,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.49! C(o=-10!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.979 K(o=-0.98,f=-3.2!) USER MOD Single : A 30 THR OG1 : rot 93:sc= 1.19 USER MOD Single : A 32 GLN : amide:sc= -0.067 K(o=-0.067,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.049 -6.567 -8.252 1.00 0.00 N ATOM 103 CA LYS A 11 -3.162 -7.162 -7.260 1.00 0.00 C ATOM 104 C LYS A 11 -3.928 -7.527 -5.993 1.00 0.00 C ATOM 105 O LYS A 11 -4.942 -6.915 -5.654 1.00 0.00 O ATOM 106 CB LYS A 11 -2.024 -6.196 -6.920 1.00 0.00 C ATOM 107 CG LYS A 11 -1.083 -5.931 -8.082 1.00 0.00 C ATOM 108 CD LYS A 11 -0.452 -7.216 -8.593 1.00 0.00 C ATOM 109 CE LYS A 11 0.675 -6.931 -9.575 1.00 0.00 C ATOM 110 NZ LYS A 11 1.011 -8.128 -10.395 1.00 0.00 N ATOM 0 HA LYS A 11 -2.743 -8.074 -7.685 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.450 -5.250 -6.585 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.452 -6.601 -6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.630 -5.446 -8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.301 -5.240 -7.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.066 -7.793 -7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.212 -7.828 -9.078 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.386 -6.110 -10.232 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.560 -6.605 -9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.783 -7.894 -11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.311 -8.904 -9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.174 -8.424 -10.937 1.00 0.00 H new ATOM 124 N PRO A 12 -3.435 -8.547 -5.275 1.00 0.00 N ATOM 125 CA PRO A 12 -4.058 -9.015 -4.033 1.00 0.00 C ATOM 126 C PRO A 12 -3.906 -8.012 -2.895 1.00 0.00 C ATOM 127 O PRO A 12 -4.729 -7.966 -1.981 1.00 0.00 O ATOM 128 CB PRO A 12 -3.294 -10.303 -3.716 1.00 0.00 C ATOM 129 CG PRO A 12 -1.971 -10.131 -4.380 1.00 0.00 C ATOM 130 CD PRO A 12 -2.231 -9.322 -5.620 1.00 0.00 C ATOM 0 HA PRO A 12 -5.133 -9.157 -4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.182 -10.443 -2.641 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.818 -11.179 -4.098 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.268 -9.621 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.531 -11.097 -4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.390 -8.672 -5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.398 -9.960 -6.488 1.00 0.00 H new ATOM 138 N TYR A 13 -2.850 -7.209 -2.957 1.00 0.00 N ATOM 139 CA TYR A 13 -2.589 -6.207 -1.930 1.00 0.00 C ATOM 140 C TYR A 13 -2.794 -4.799 -2.479 1.00 0.00 C ATOM 141 O TYR A 13 -2.331 -4.473 -3.572 1.00 0.00 O ATOM 142 CB TYR A 13 -1.165 -6.356 -1.393 1.00 0.00 C ATOM 143 CG TYR A 13 -0.818 -7.768 -0.978 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.192 -8.259 0.266 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.115 -8.611 -1.830 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.877 -9.548 0.650 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.203 -9.902 -1.456 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.180 -10.366 -0.214 1.00 0.00 C ATOM 149 OH TYR A 13 0.136 -11.651 0.163 1.00 0.00 O ATOM 0 H TYR A 13 -2.160 -7.232 -3.708 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.295 -6.366 -1.115 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.461 -6.028 -2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.037 -5.693 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.739 -7.622 0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.188 -8.250 -2.802 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.175 -9.913 1.622 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.748 -10.545 -2.132 1.00 0.00 H new ATOM 0 HH TYR A 13 0.627 -12.093 -0.561 1.00 0.00 H new ATOM 159 N ARG A 14 -3.490 -3.967 -1.711 1.00 0.00 N ATOM 160 CA ARG A 14 -3.757 -2.593 -2.118 1.00 0.00 C ATOM 161 C ARG A 14 -3.496 -1.624 -0.969 1.00 0.00 C ATOM 162 O ARG A 14 -3.546 -2.004 0.201 1.00 0.00 O ATOM 163 CB ARG A 14 -5.203 -2.453 -2.599 1.00 0.00 C ATOM 164 CG ARG A 14 -5.401 -1.343 -3.618 1.00 0.00 C ATOM 165 CD ARG A 14 -6.844 -0.864 -3.645 1.00 0.00 C ATOM 166 NE ARG A 14 -7.654 -1.622 -4.595 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.237 -2.779 -4.305 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.101 -3.309 -3.097 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.959 -3.409 -5.223 1.00 0.00 N ATOM 0 H ARG A 14 -3.879 -4.221 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.083 -2.346 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.524 -3.398 -3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.846 -2.265 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.743 -0.507 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.116 -1.701 -4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.275 -0.955 -2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.870 0.193 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.779 -1.241 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.548 -2.828 -2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.550 -4.198 -2.877 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.067 -3.004 -6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.406 -4.298 -4.999 1.00 0.00 H new ATOM 183 N CYS A 15 -3.216 -0.371 -1.311 1.00 0.00 N ATOM 184 CA CYS A 15 -2.945 0.653 -0.309 1.00 0.00 C ATOM 185 C CYS A 15 -4.237 1.334 0.136 1.00 0.00 C ATOM 186 O CYS A 15 -5.001 1.835 -0.688 1.00 0.00 O ATOM 187 CB CYS A 15 -1.972 1.695 -0.864 1.00 0.00 C ATOM 188 SG CYS A 15 -1.204 2.748 0.409 1.00 0.00 S ATOM 0 H CYS A 15 -3.171 -0.040 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.493 0.168 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.186 1.183 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.502 2.330 -1.574 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.922 2.713 1.492 1.00 0.00 H new ATOM 193 N ALA A 16 -4.472 1.348 1.443 1.00 0.00 N ATOM 194 CA ALA A 16 -5.669 1.969 1.998 1.00 0.00 C ATOM 195 C ALA A 16 -5.440 3.451 2.274 1.00 0.00 C ATOM 196 O ALA A 16 -6.092 4.038 3.137 1.00 0.00 O ATOM 197 CB ALA A 16 -6.094 1.252 3.271 1.00 0.00 C ATOM 0 H ALA A 16 -3.849 0.936 2.138 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.468 1.882 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.989 1.726 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.307 0.207 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.291 1.308 4.006 1.00 0.00 H new ATOM 203 N GLU A 17 -4.510 4.049 1.537 1.00 0.00 N ATOM 204 CA GLU A 17 -4.195 5.463 1.706 1.00 0.00 C ATOM 205 C GLU A 17 -4.386 6.223 0.396 1.00 0.00 C ATOM 206 O GLU A 17 -5.006 7.286 0.367 1.00 0.00 O ATOM 207 CB GLU A 17 -2.757 5.633 2.201 1.00 0.00 C ATOM 208 CG GLU A 17 -2.571 5.270 3.665 1.00 0.00 C ATOM 209 CD GLU A 17 -2.796 6.448 4.592 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.501 7.396 4.185 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.268 6.424 5.723 1.00 0.00 O ATOM 0 H GLU A 17 -3.962 3.577 0.818 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.878 5.875 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.097 5.012 1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.449 6.668 2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.262 4.469 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.563 4.883 3.814 1.00 0.00 H new ATOM 218 N CYS A 18 -3.849 5.669 -0.686 1.00 0.00 N ATOM 219 CA CYS A 18 -3.959 6.292 -1.999 1.00 0.00 C ATOM 220 C CYS A 18 -4.728 5.396 -2.965 1.00 0.00 C ATOM 221 O CYS A 18 -5.655 5.843 -3.639 1.00 0.00 O ATOM 222 CB CYS A 18 -2.568 6.591 -2.562 1.00 0.00 C ATOM 223 SG CYS A 18 -1.458 5.147 -2.609 1.00 0.00 S ATOM 0 H CYS A 18 -3.333 4.789 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.507 7.227 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.674 6.987 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.104 7.373 -1.960 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.544 4.497 -1.486 1.00 0.00 H new ATOM 228 N GLY A 19 -4.337 4.126 -3.025 1.00 0.00 N ATOM 229 CA GLY A 19 -5.000 3.187 -3.910 1.00 0.00 C ATOM 230 C GLY A 19 -4.041 2.534 -4.886 1.00 0.00 C ATOM 231 O GLY A 19 -4.354 2.381 -6.067 1.00 0.00 O ATOM 0 H GLY A 19 -3.573 3.731 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.490 2.416 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.782 3.706 -4.465 1.00 0.00 H new ATOM 235 N LYS A 20 -2.869 2.149 -4.393 1.00 0.00 N ATOM 236 CA LYS A 20 -1.860 1.510 -5.229 1.00 0.00 C ATOM 237 C LYS A 20 -2.002 -0.008 -5.188 1.00 0.00 C ATOM 238 O LYS A 20 -2.580 -0.562 -4.253 1.00 0.00 O ATOM 239 CB LYS A 20 -0.457 1.914 -4.771 1.00 0.00 C ATOM 240 CG LYS A 20 0.075 3.156 -5.465 1.00 0.00 C ATOM 241 CD LYS A 20 1.531 3.412 -5.111 1.00 0.00 C ATOM 242 CE LYS A 20 2.471 2.640 -6.023 1.00 0.00 C ATOM 243 NZ LYS A 20 2.746 3.376 -7.288 1.00 0.00 N ATOM 0 H LYS A 20 -2.594 2.268 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.010 1.844 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.471 2.087 -3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.228 1.085 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.023 3.041 -6.544 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.527 4.019 -5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.743 4.478 -5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.710 3.125 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.409 2.451 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.035 1.669 -6.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.391 2.816 -7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.854 3.534 -7.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.186 4.292 -7.068 1.00 0.00 H new ATOM 257 N ALA A 21 -1.469 -0.676 -6.206 1.00 0.00 N ATOM 258 CA ALA A 21 -1.533 -2.130 -6.283 1.00 0.00 C ATOM 259 C ALA A 21 -0.190 -2.759 -5.928 1.00 0.00 C ATOM 260 O ALA A 21 0.864 -2.260 -6.323 1.00 0.00 O ATOM 261 CB ALA A 21 -1.971 -2.566 -7.674 1.00 0.00 C ATOM 0 H ALA A 21 -0.988 -0.233 -6.989 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.269 -2.475 -5.557 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.014 -3.654 -7.717 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.957 -2.155 -7.891 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.256 -2.202 -8.411 1.00 0.00 H new ATOM 267 N PHE A 22 -0.235 -3.856 -5.181 1.00 0.00 N ATOM 268 CA PHE A 22 0.979 -4.552 -4.771 1.00 0.00 C ATOM 269 C PHE A 22 0.787 -6.065 -4.833 1.00 0.00 C ATOM 270 O PHE A 22 -0.187 -6.601 -4.302 1.00 0.00 O ATOM 271 CB PHE A 22 1.378 -4.135 -3.354 1.00 0.00 C ATOM 272 CG PHE A 22 1.767 -2.689 -3.242 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.798 -1.701 -3.164 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.101 -2.316 -3.214 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.153 -0.370 -3.061 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.463 -0.986 -3.112 1.00 0.00 C ATOM 277 CZ PHE A 22 2.487 -0.012 -3.034 1.00 0.00 C ATOM 0 H PHE A 22 -1.099 -4.283 -4.847 1.00 0.00 H new ATOM 0 HA PHE A 22 1.776 -4.276 -5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.546 -4.333 -2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.212 -4.754 -3.023 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.246 -1.975 -3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.868 -3.074 -3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.388 0.390 -3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.507 -0.709 -3.093 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.766 1.028 -2.952 1.00 0.00 H new ATOM 287 N THR A 23 1.722 -6.749 -5.485 1.00 0.00 N ATOM 288 CA THR A 23 1.655 -8.198 -5.618 1.00 0.00 C ATOM 289 C THR A 23 2.190 -8.891 -4.370 1.00 0.00 C ATOM 290 O THR A 23 1.866 -10.048 -4.104 1.00 0.00 O ATOM 291 CB THR A 23 2.451 -8.687 -6.843 1.00 0.00 C ATOM 292 OG1 THR A 23 2.285 -10.100 -7.004 1.00 0.00 O ATOM 293 CG2 THR A 23 3.929 -8.358 -6.694 1.00 0.00 C ATOM 0 H THR A 23 2.535 -6.322 -5.929 1.00 0.00 H new ATOM 0 HA THR A 23 0.604 -8.454 -5.750 1.00 0.00 H new ATOM 0 HB THR A 23 2.068 -8.175 -7.726 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.793 -10.402 -7.786 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.471 -8.713 -7.571 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.054 -7.279 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.322 -8.846 -5.802 1.00 0.00 H new ATOM 301 N ASP A 24 3.009 -8.175 -3.608 1.00 0.00 N ATOM 302 CA ASP A 24 3.588 -8.721 -2.385 1.00 0.00 C ATOM 303 C ASP A 24 3.304 -7.809 -1.196 1.00 0.00 C ATOM 304 O ASP A 24 3.309 -6.584 -1.325 1.00 0.00 O ATOM 305 CB ASP A 24 5.096 -8.910 -2.550 1.00 0.00 C ATOM 306 CG ASP A 24 5.668 -9.898 -1.552 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.599 -11.116 -1.818 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.184 -9.453 -0.505 1.00 0.00 O ATOM 0 H ASP A 24 3.287 -7.216 -3.815 1.00 0.00 H new ATOM 0 HA ASP A 24 3.127 -9.690 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.307 -9.256 -3.562 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.595 -7.948 -2.432 1.00 0.00 H new ATOM 313 N ARG A 25 3.057 -8.413 -0.039 1.00 0.00 N ATOM 314 CA ARG A 25 2.769 -7.656 1.173 1.00 0.00 C ATOM 315 C ARG A 25 3.948 -6.763 1.549 1.00 0.00 C ATOM 316 O ARG A 25 3.801 -5.548 1.686 1.00 0.00 O ATOM 317 CB ARG A 25 2.446 -8.605 2.329 1.00 0.00 C ATOM 318 CG ARG A 25 1.533 -7.995 3.380 1.00 0.00 C ATOM 319 CD ARG A 25 1.094 -9.030 4.405 1.00 0.00 C ATOM 320 NE ARG A 25 2.032 -9.127 5.520 1.00 0.00 N ATOM 321 CZ ARG A 25 3.136 -9.865 5.490 1.00 0.00 C ATOM 322 NH1 ARG A 25 3.439 -10.566 4.406 1.00 0.00 N ATOM 323 NH2 ARG A 25 3.940 -9.903 6.545 1.00 0.00 N ATOM 0 H ARG A 25 3.050 -9.425 0.085 1.00 0.00 H new ATOM 0 HA ARG A 25 1.903 -7.023 0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.977 -9.504 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.377 -8.915 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.051 -7.179 3.884 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.656 -7.565 2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.106 -8.769 4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.003 -10.003 3.922 1.00 0.00 H new ATOM 0 HE ARG A 25 1.828 -8.599 6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.824 -10.539 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.287 -11.132 4.385 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.711 -9.365 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.787 -10.470 6.520 1.00 0.00 H new ATOM 337 N SER A 26 5.117 -7.373 1.715 1.00 0.00 N ATOM 338 CA SER A 26 6.320 -6.634 2.079 1.00 0.00 C ATOM 339 C SER A 26 6.447 -5.360 1.250 1.00 0.00 C ATOM 340 O SER A 26 6.834 -4.310 1.761 1.00 0.00 O ATOM 341 CB SER A 26 7.560 -7.509 1.883 1.00 0.00 C ATOM 342 OG SER A 26 8.729 -6.846 2.333 1.00 0.00 O ATOM 0 H SER A 26 5.257 -8.377 1.603 1.00 0.00 H new ATOM 0 HA SER A 26 6.242 -6.356 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.437 -8.446 2.427 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.666 -7.764 0.829 1.00 0.00 H new ATOM 0 HG SER A 26 9.507 -7.427 2.198 1.00 0.00 H new ATOM 348 N ASN A 27 6.118 -5.461 -0.034 1.00 0.00 N ATOM 349 CA ASN A 27 6.195 -4.317 -0.935 1.00 0.00 C ATOM 350 C ASN A 27 5.222 -3.222 -0.509 1.00 0.00 C ATOM 351 O ASN A 27 5.588 -2.049 -0.423 1.00 0.00 O ATOM 352 CB ASN A 27 5.894 -4.752 -2.371 1.00 0.00 C ATOM 353 CG ASN A 27 6.894 -5.768 -2.889 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.733 -6.267 -2.139 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.808 -6.078 -4.177 1.00 0.00 N ATOM 0 H ASN A 27 5.796 -6.323 -0.474 1.00 0.00 H new ATOM 0 HA ASN A 27 7.208 -3.916 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.891 -5.177 -2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.899 -3.877 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.454 -6.755 -4.583 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.096 -5.639 -4.761 1.00 0.00 H new ATOM 362 N LEU A 28 3.980 -3.613 -0.243 1.00 0.00 N ATOM 363 CA LEU A 28 2.953 -2.665 0.176 1.00 0.00 C ATOM 364 C LEU A 28 3.348 -1.973 1.476 1.00 0.00 C ATOM 365 O LEU A 28 3.443 -0.747 1.536 1.00 0.00 O ATOM 366 CB LEU A 28 1.613 -3.380 0.352 1.00 0.00 C ATOM 367 CG LEU A 28 0.500 -2.567 1.015 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.105 -1.389 0.139 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.706 -3.449 1.303 1.00 0.00 C ATOM 0 H LEU A 28 3.660 -4.579 -0.310 1.00 0.00 H new ATOM 0 HA LEU A 28 2.854 -1.907 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.265 -3.703 -0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.779 -4.280 0.943 1.00 0.00 H new ATOM 0 HG LEU A 28 0.875 -2.179 1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.688 -0.822 0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.970 -0.744 -0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.251 -1.755 -0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.488 -2.854 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.082 -3.867 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.413 -4.259 1.972 1.00 0.00 H new ATOM 381 N PHE A 29 3.580 -2.767 2.516 1.00 0.00 N ATOM 382 CA PHE A 29 3.966 -2.231 3.816 1.00 0.00 C ATOM 383 C PHE A 29 5.114 -1.235 3.675 1.00 0.00 C ATOM 384 O PHE A 29 5.154 -0.214 4.363 1.00 0.00 O ATOM 385 CB PHE A 29 4.374 -3.365 4.759 1.00 0.00 C ATOM 386 CG PHE A 29 3.228 -3.934 5.545 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.111 -4.440 4.899 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.266 -3.962 6.929 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.055 -4.963 5.620 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.212 -4.484 7.656 1.00 0.00 C ATOM 391 CZ PHE A 29 1.105 -4.986 7.000 1.00 0.00 C ATOM 0 H PHE A 29 3.507 -3.784 2.484 1.00 0.00 H new ATOM 0 HA PHE A 29 3.105 -1.710 4.236 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.836 -4.162 4.177 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.131 -2.996 5.451 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.066 -4.425 3.820 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.129 -3.571 7.447 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.190 -5.354 5.104 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.254 -4.499 8.735 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.281 -5.395 7.565 1.00 0.00 H new ATOM 401 N THR A 30 6.046 -1.539 2.777 1.00 0.00 N ATOM 402 CA THR A 30 7.195 -0.672 2.545 1.00 0.00 C ATOM 403 C THR A 30 6.766 0.658 1.938 1.00 0.00 C ATOM 404 O THR A 30 7.355 1.702 2.225 1.00 0.00 O ATOM 405 CB THR A 30 8.224 -1.341 1.615 1.00 0.00 C ATOM 406 OG1 THR A 30 8.631 -2.601 2.159 1.00 0.00 O ATOM 407 CG2 THR A 30 9.441 -0.449 1.424 1.00 0.00 C ATOM 0 H THR A 30 6.028 -2.379 2.199 1.00 0.00 H new ATOM 0 HA THR A 30 7.657 -0.492 3.516 1.00 0.00 H new ATOM 0 HB THR A 30 7.753 -1.500 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.066 -3.313 1.793 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.154 -0.943 0.763 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.132 0.498 0.982 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.910 -0.262 2.390 1.00 0.00 H new ATOM 415 N HIS A 31 5.738 0.616 1.097 1.00 0.00 N ATOM 416 CA HIS A 31 5.229 1.820 0.449 1.00 0.00 C ATOM 417 C HIS A 31 4.407 2.656 1.426 1.00 0.00 C ATOM 418 O HIS A 31 4.588 3.870 1.521 1.00 0.00 O ATOM 419 CB HIS A 31 4.378 1.451 -0.766 1.00 0.00 C ATOM 420 CG HIS A 31 3.335 2.472 -1.099 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.566 3.533 -1.949 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.049 2.590 -0.693 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.467 4.260 -2.050 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.532 3.709 -1.298 1.00 0.00 N ATOM 0 H HIS A 31 5.241 -0.239 0.848 1.00 0.00 H new ATOM 0 HA HIS A 31 6.082 2.413 0.118 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.030 1.316 -1.629 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.891 0.493 -0.581 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.527 1.927 -0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.353 5.153 -2.646 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.580 4.058 -1.185 1.00 0.00 H new ATOM 432 N GLN A 32 3.505 1.999 2.147 1.00 0.00 N ATOM 433 CA GLN A 32 2.655 2.683 3.114 1.00 0.00 C ATOM 434 C GLN A 32 3.457 3.697 3.923 1.00 0.00 C ATOM 435 O GLN A 32 2.903 4.652 4.466 1.00 0.00 O ATOM 436 CB GLN A 32 1.998 1.670 4.053 1.00 0.00 C ATOM 437 CG GLN A 32 0.738 1.038 3.481 1.00 0.00 C ATOM 438 CD GLN A 32 -0.171 0.475 4.555 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.109 0.594 5.748 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.270 -0.143 4.136 1.00 0.00 N ATOM 0 H GLN A 32 3.344 0.994 2.080 1.00 0.00 H new ATOM 0 HA GLN A 32 1.879 3.216 2.565 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.716 0.883 4.285 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.752 2.164 4.993 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.192 1.784 2.903 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.017 0.241 2.792 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.463 -0.219 3.137 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.921 -0.542 4.813 1.00 0.00 H new ATOM 449 N LYS A 33 4.767 3.483 3.998 1.00 0.00 N ATOM 450 CA LYS A 33 5.647 4.378 4.740 1.00 0.00 C ATOM 451 C LYS A 33 5.436 5.827 4.311 1.00 0.00 C ATOM 452 O LYS A 33 5.414 6.733 5.145 1.00 0.00 O ATOM 453 CB LYS A 33 7.109 3.980 4.527 1.00 0.00 C ATOM 454 CG LYS A 33 7.502 2.699 5.243 1.00 0.00 C ATOM 455 CD LYS A 33 8.982 2.684 5.586 1.00 0.00 C ATOM 456 CE LYS A 33 9.836 2.412 4.358 1.00 0.00 C ATOM 457 NZ LYS A 33 11.246 2.099 4.721 1.00 0.00 N ATOM 0 H LYS A 33 5.242 2.697 3.554 1.00 0.00 H new ATOM 0 HA LYS A 33 5.404 4.292 5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.292 3.860 3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.751 4.790 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.915 2.596 6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.265 1.842 4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.265 3.642 6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.174 1.921 6.340 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.412 1.579 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.815 3.281 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.795 1.920 3.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.659 2.904 5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.269 1.254 5.327 1.00 0.00 H new ATOM 471 N ILE A 34 5.279 6.037 3.009 1.00 0.00 N ATOM 472 CA ILE A 34 5.067 7.375 2.472 1.00 0.00 C ATOM 473 C ILE A 34 3.854 8.040 3.114 1.00 0.00 C ATOM 474 O ILE A 34 3.705 9.261 3.069 1.00 0.00 O ATOM 475 CB ILE A 34 4.872 7.344 0.944 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.555 6.652 0.590 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.043 6.641 0.275 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.925 7.167 -0.685 1.00 0.00 C ATOM 0 H ILE A 34 5.295 5.298 2.306 1.00 0.00 H new ATOM 0 HA ILE A 34 5.961 7.953 2.705 1.00 0.00 H new ATOM 0 HB ILE A 34 4.832 8.369 0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.732 5.581 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.852 6.785 1.412 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.891 6.627 -0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.966 7.173 0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.113 5.618 0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.995 6.631 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.716 8.232 -0.583 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.610 7.010 -1.518 1.00 0.00 H new ATOM 490 N HIS A 35 2.990 7.227 3.714 1.00 0.00 N ATOM 491 CA HIS A 35 1.790 7.736 4.369 1.00 0.00 C ATOM 492 C HIS A 35 2.017 7.897 5.869 1.00 0.00 C ATOM 493 O HIS A 35 2.004 9.011 6.395 1.00 0.00 O ATOM 494 CB HIS A 35 0.609 6.799 4.117 1.00 0.00 C ATOM 495 CG HIS A 35 0.192 6.732 2.680 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.408 7.784 2.022 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.295 5.732 1.774 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.659 7.434 0.773 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.242 6.193 0.597 1.00 0.00 N ATOM 0 H HIS A 35 3.098 6.214 3.760 1.00 0.00 H new ATOM 0 HA HIS A 35 1.563 8.715 3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.872 5.797 4.457 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.239 7.128 4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.720 4.754 1.945 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.126 8.056 0.024 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.308 5.663 -0.272 1.00 0.00 H new