USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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= 0.118 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -1.71 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.11 K(o=-9.5,f=-12) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.386 K(o=-9.5,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.45! C(o=-9.5!,f=-9.8!) USER MOD Set 2.1: A 24 HIS : no HD1:sc= 0 K(o=-1.6,f=-2.4) USER MOD Set 2.2: A 25 ASN : amide:sc= -1.6! C(o=-1.6!,f=-3.6!) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= -0.214 (180deg=-0.84) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -176:sc=1.88e-05 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.594 -7.901 1.692 1.00 0.00 N ATOM 103 CA LYS A 11 -6.129 -6.587 1.354 1.00 0.00 C ATOM 104 C LYS A 11 -5.392 -5.991 0.159 1.00 0.00 C ATOM 105 O LYS A 11 -4.225 -6.290 -0.094 1.00 0.00 O ATOM 106 CB LYS A 11 -6.020 -5.645 2.555 1.00 0.00 C ATOM 107 CG LYS A 11 -6.525 -6.253 3.853 1.00 0.00 C ATOM 108 CD LYS A 11 -8.004 -5.978 4.060 1.00 0.00 C ATOM 109 CE LYS A 11 -8.867 -7.060 3.429 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.603 -8.398 4.027 1.00 0.00 N ATOM 0 HA LYS A 11 -7.179 -6.707 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.978 -5.351 2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.584 -4.736 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.352 -7.329 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.958 -5.847 4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.218 -5.917 5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.259 -5.010 3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.919 -6.806 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.676 -7.097 2.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.447 -8.996 3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.801 -8.845 3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.376 -8.289 5.036 1.00 0.00 H new ATOM 124 N PRO A 12 -6.087 -5.126 -0.594 1.00 0.00 N ATOM 125 CA PRO A 12 -5.518 -4.468 -1.774 1.00 0.00 C ATOM 126 C PRO A 12 -4.450 -3.443 -1.407 1.00 0.00 C ATOM 127 O PRO A 12 -3.776 -2.895 -2.280 1.00 0.00 O ATOM 128 CB PRO A 12 -6.726 -3.777 -2.412 1.00 0.00 C ATOM 129 CG PRO A 12 -7.677 -3.561 -1.287 1.00 0.00 C ATOM 130 CD PRO A 12 -7.483 -4.722 -0.351 1.00 0.00 C ATOM 0 HA PRO A 12 -5.017 -5.176 -2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.442 -2.833 -2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.170 -4.396 -3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.476 -2.616 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.705 -3.518 -1.648 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.643 -4.432 0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.179 -5.533 -0.566 1.00 0.00 H new ATOM 138 N TYR A 13 -4.302 -3.188 -0.112 1.00 0.00 N ATOM 139 CA TYR A 13 -3.317 -2.226 0.370 1.00 0.00 C ATOM 140 C TYR A 13 -2.322 -2.893 1.315 1.00 0.00 C ATOM 141 O TYR A 13 -2.662 -3.250 2.443 1.00 0.00 O ATOM 142 CB TYR A 13 -4.013 -1.065 1.081 1.00 0.00 C ATOM 143 CG TYR A 13 -5.067 -0.383 0.238 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.730 0.648 -0.631 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.400 -0.768 0.312 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.689 1.274 -1.402 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.366 -0.148 -0.457 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.006 0.872 -1.312 1.00 0.00 C ATOM 149 OH TYR A 13 -7.965 1.493 -2.079 1.00 0.00 O ATOM 0 H TYR A 13 -4.851 -3.634 0.623 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.771 -1.841 -0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.475 -1.435 1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.264 -0.330 1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.700 0.965 -0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.686 -1.565 0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.410 2.074 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.398 -0.461 -0.389 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.840 1.091 -1.898 1.00 0.00 H new ATOM 159 N LYS A 14 -1.090 -3.056 0.846 1.00 0.00 N ATOM 160 CA LYS A 14 -0.042 -3.678 1.647 1.00 0.00 C ATOM 161 C LYS A 14 1.240 -2.852 1.601 1.00 0.00 C ATOM 162 O LYS A 14 1.808 -2.627 0.531 1.00 0.00 O ATOM 163 CB LYS A 14 0.235 -5.098 1.148 1.00 0.00 C ATOM 164 CG LYS A 14 1.456 -5.739 1.785 1.00 0.00 C ATOM 165 CD LYS A 14 2.069 -6.794 0.879 1.00 0.00 C ATOM 166 CE LYS A 14 3.281 -7.448 1.526 1.00 0.00 C ATOM 167 NZ LYS A 14 4.541 -6.726 1.199 1.00 0.00 N ATOM 0 H LYS A 14 -0.792 -2.766 -0.085 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.387 -3.724 2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.637 -5.721 1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.370 -5.074 0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.198 -4.971 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.176 -6.193 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.323 -7.555 0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.362 -6.338 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.147 -7.472 2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.358 -8.482 1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.350 -7.240 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.648 -6.665 0.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.506 -5.767 1.600 1.00 0.00 H new ATOM 181 N CYS A 15 1.693 -2.405 2.767 1.00 0.00 N ATOM 182 CA CYS A 15 2.908 -1.605 2.861 1.00 0.00 C ATOM 183 C CYS A 15 4.117 -2.392 2.361 1.00 0.00 C ATOM 184 O CYS A 15 4.199 -3.606 2.546 1.00 0.00 O ATOM 185 CB CYS A 15 3.139 -1.157 4.305 1.00 0.00 C ATOM 186 SG CYS A 15 4.399 0.146 4.487 1.00 0.00 S ATOM 0 H CYS A 15 1.236 -2.584 3.661 1.00 0.00 H new ATOM 0 HA CYS A 15 2.783 -0.725 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.197 -0.796 4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.437 -2.021 4.899 1.00 0.00 H new ATOM 0 HG CYS A 15 3.859 1.199 5.025 1.00 0.00 H new ATOM 191 N ASN A 16 5.051 -1.691 1.728 1.00 0.00 N ATOM 192 CA ASN A 16 6.255 -2.324 1.201 1.00 0.00 C ATOM 193 C ASN A 16 7.446 -2.078 2.123 1.00 0.00 C ATOM 194 O ASN A 16 8.307 -2.942 2.284 1.00 0.00 O ATOM 195 CB ASN A 16 6.563 -1.795 -0.201 1.00 0.00 C ATOM 196 CG ASN A 16 5.780 -2.520 -1.278 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.723 -2.061 -1.708 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.298 -3.661 -1.718 1.00 0.00 N ATOM 0 H ASN A 16 4.998 -0.685 1.567 1.00 0.00 H new ATOM 0 HA ASN A 16 6.077 -3.398 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.333 -0.730 -0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.630 -1.899 -0.399 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.816 -4.194 -2.442 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.178 -4.004 -1.332 1.00 0.00 H new ATOM 205 N GLU A 17 7.487 -0.894 2.725 1.00 0.00 N ATOM 206 CA GLU A 17 8.572 -0.535 3.630 1.00 0.00 C ATOM 207 C GLU A 17 8.751 -1.595 4.714 1.00 0.00 C ATOM 208 O GLU A 17 9.847 -2.119 4.912 1.00 0.00 O ATOM 209 CB GLU A 17 8.301 0.827 4.274 1.00 0.00 C ATOM 210 CG GLU A 17 8.308 1.979 3.284 1.00 0.00 C ATOM 211 CD GLU A 17 9.702 2.516 3.024 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.576 1.722 2.616 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.920 3.728 3.227 1.00 0.00 O ATOM 0 H GLU A 17 6.782 -0.167 2.602 1.00 0.00 H new ATOM 0 HA GLU A 17 9.491 -0.477 3.047 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.334 0.796 4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.053 1.013 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.869 1.647 2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.678 2.783 3.664 1.00 0.00 H new ATOM 220 N CYS A 18 7.664 -1.906 5.413 1.00 0.00 N ATOM 221 CA CYS A 18 7.699 -2.902 6.477 1.00 0.00 C ATOM 222 C CYS A 18 7.143 -4.238 5.990 1.00 0.00 C ATOM 223 O CYS A 18 7.634 -5.301 6.368 1.00 0.00 O ATOM 224 CB CYS A 18 6.898 -2.415 7.686 1.00 0.00 C ATOM 225 SG CYS A 18 5.124 -2.169 7.353 1.00 0.00 S ATOM 0 H CYS A 18 6.748 -1.483 5.262 1.00 0.00 H new ATOM 0 HA CYS A 18 8.738 -3.046 6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.008 -3.136 8.496 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.325 -1.475 8.036 1.00 0.00 H new ATOM 0 HG CYS A 18 4.980 -1.423 6.298 1.00 0.00 H new ATOM 230 N GLY A 19 6.116 -4.174 5.148 1.00 0.00 N ATOM 231 CA GLY A 19 5.511 -5.384 4.622 1.00 0.00 C ATOM 232 C GLY A 19 4.232 -5.753 5.346 1.00 0.00 C ATOM 233 O GLY A 19 3.902 -6.932 5.478 1.00 0.00 O ATOM 0 H GLY A 19 5.692 -3.306 4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.299 -5.249 3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.221 -6.207 4.703 1.00 0.00 H new ATOM 237 N LYS A 20 3.508 -4.744 5.818 1.00 0.00 N ATOM 238 CA LYS A 20 2.257 -4.967 6.533 1.00 0.00 C ATOM 239 C LYS A 20 1.062 -4.815 5.598 1.00 0.00 C ATOM 240 O LYS A 20 1.222 -4.542 4.408 1.00 0.00 O ATOM 241 CB LYS A 20 2.132 -3.987 7.701 1.00 0.00 C ATOM 242 CG LYS A 20 2.751 -4.496 8.991 1.00 0.00 C ATOM 243 CD LYS A 20 3.033 -3.361 9.961 1.00 0.00 C ATOM 244 CE LYS A 20 3.498 -3.883 11.311 1.00 0.00 C ATOM 245 NZ LYS A 20 4.043 -2.795 12.170 1.00 0.00 N ATOM 0 H LYS A 20 3.767 -3.762 5.718 1.00 0.00 H new ATOM 0 HA LYS A 20 2.265 -5.986 6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.607 -3.045 7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.077 -3.773 7.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.080 -5.216 9.458 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.678 -5.023 8.767 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.795 -2.704 9.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.132 -2.761 10.092 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.664 -4.364 11.821 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.263 -4.645 11.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.349 -3.192 13.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.855 -2.352 11.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.306 -2.080 12.334 1.00 0.00 H new ATOM 259 N VAL A 21 -0.137 -4.992 6.144 1.00 0.00 N ATOM 260 CA VAL A 21 -1.360 -4.872 5.359 1.00 0.00 C ATOM 261 C VAL A 21 -2.429 -4.097 6.121 1.00 0.00 C ATOM 262 O VAL A 21 -2.463 -4.112 7.352 1.00 0.00 O ATOM 263 CB VAL A 21 -1.920 -6.256 4.977 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.047 -6.115 3.965 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.813 -7.146 4.433 1.00 0.00 C ATOM 0 H VAL A 21 -0.287 -5.219 7.127 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.100 -4.329 4.450 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.325 -6.725 5.874 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.430 -7.102 3.707 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.849 -5.515 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.670 -5.626 3.067 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.226 -8.119 4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.377 -6.684 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.042 -7.273 5.193 1.00 0.00 H new ATOM 275 N PHE A 22 -3.300 -3.419 5.382 1.00 0.00 N ATOM 276 CA PHE A 22 -4.371 -2.636 5.988 1.00 0.00 C ATOM 277 C PHE A 22 -5.680 -2.822 5.226 1.00 0.00 C ATOM 278 O PHE A 22 -5.716 -3.479 4.185 1.00 0.00 O ATOM 279 CB PHE A 22 -3.993 -1.154 6.019 1.00 0.00 C ATOM 280 CG PHE A 22 -2.661 -0.888 6.662 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.486 -1.065 5.951 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.586 -0.462 7.979 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.259 -0.821 6.539 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.362 -0.216 8.572 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.197 -0.397 7.852 1.00 0.00 C ATOM 0 H PHE A 22 -3.286 -3.396 4.362 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.512 -2.990 7.009 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.978 -0.770 4.999 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.764 -0.602 6.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.529 -1.398 4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.493 -0.321 8.548 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.650 -0.962 5.973 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.316 0.118 9.598 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.760 -0.207 8.315 1.00 0.00 H new ATOM 295 N ARG A 23 -6.752 -2.240 5.752 1.00 0.00 N ATOM 296 CA ARG A 23 -8.063 -2.343 5.124 1.00 0.00 C ATOM 297 C ARG A 23 -8.279 -1.207 4.128 1.00 0.00 C ATOM 298 O ARG A 23 -8.534 -1.444 2.946 1.00 0.00 O ATOM 299 CB ARG A 23 -9.165 -2.321 6.185 1.00 0.00 C ATOM 300 CG ARG A 23 -9.373 -3.660 6.875 1.00 0.00 C ATOM 301 CD ARG A 23 -10.694 -3.700 7.626 1.00 0.00 C ATOM 302 NE ARG A 23 -10.842 -4.924 8.408 1.00 0.00 N ATOM 303 CZ ARG A 23 -11.698 -5.053 9.416 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.478 -4.039 9.762 1.00 0.00 N ATOM 305 NH2 ARG A 23 -11.774 -6.200 10.080 1.00 0.00 N ATOM 0 H ARG A 23 -6.738 -1.692 6.612 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.106 -3.290 4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.920 -1.569 6.935 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.101 -2.013 5.719 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.350 -4.460 6.135 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.553 -3.844 7.569 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.761 -2.837 8.288 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.517 -3.622 6.916 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.256 -5.724 8.167 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.422 -3.156 9.254 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.134 -4.141 10.536 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.175 -6.983 9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.431 -6.299 10.854 1.00 0.00 H new ATOM 319 N HIS A 24 -8.177 0.026 4.613 1.00 0.00 N ATOM 320 CA HIS A 24 -8.361 1.199 3.765 1.00 0.00 C ATOM 321 C HIS A 24 -7.037 1.925 3.547 1.00 0.00 C ATOM 322 O HIS A 24 -6.119 1.819 4.360 1.00 0.00 O ATOM 323 CB HIS A 24 -9.381 2.151 4.391 1.00 0.00 C ATOM 324 CG HIS A 24 -10.131 2.969 3.385 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.728 4.225 2.985 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.266 2.703 2.696 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.582 4.697 2.095 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.525 3.793 1.902 1.00 0.00 N ATOM 0 H HIS A 24 -7.968 0.239 5.588 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.734 0.863 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.092 1.572 4.980 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.866 2.820 5.080 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.857 1.802 2.759 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.520 5.659 1.608 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.317 3.889 1.266 1.00 0.00 H new ATOM 336 N ASN A 25 -6.946 2.661 2.444 1.00 0.00 N ATOM 337 CA ASN A 25 -5.734 3.403 2.118 1.00 0.00 C ATOM 338 C ASN A 25 -5.496 4.525 3.125 1.00 0.00 C ATOM 339 O ASN A 25 -4.432 4.607 3.738 1.00 0.00 O ATOM 340 CB ASN A 25 -5.829 3.982 0.705 1.00 0.00 C ATOM 341 CG ASN A 25 -6.476 5.353 0.685 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.697 5.477 0.790 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.659 6.391 0.549 1.00 0.00 N ATOM 0 H ASN A 25 -7.697 2.759 1.761 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.892 2.713 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.830 4.048 0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.403 3.303 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.037 7.338 0.528 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.654 6.241 0.465 1.00 0.00 H new ATOM 350 N SER A 26 -6.495 5.386 3.289 1.00 0.00 N ATOM 351 CA SER A 26 -6.393 6.506 4.218 1.00 0.00 C ATOM 352 C SER A 26 -5.569 6.122 5.443 1.00 0.00 C ATOM 353 O SER A 26 -4.635 6.829 5.823 1.00 0.00 O ATOM 354 CB SER A 26 -7.787 6.964 4.651 1.00 0.00 C ATOM 355 OG SER A 26 -7.729 8.211 5.323 1.00 0.00 O ATOM 0 H SER A 26 -7.384 5.330 2.791 1.00 0.00 H new ATOM 0 HA SER A 26 -5.890 7.327 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.433 7.048 3.777 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.232 6.215 5.306 1.00 0.00 H new ATOM 0 HG SER A 26 -8.633 8.482 5.588 1.00 0.00 H new ATOM 361 N TYR A 27 -5.920 4.997 6.056 1.00 0.00 N ATOM 362 CA TYR A 27 -5.215 4.519 7.240 1.00 0.00 C ATOM 363 C TYR A 27 -3.754 4.220 6.920 1.00 0.00 C ATOM 364 O TYR A 27 -2.851 4.610 7.661 1.00 0.00 O ATOM 365 CB TYR A 27 -5.895 3.266 7.793 1.00 0.00 C ATOM 366 CG TYR A 27 -7.402 3.373 7.857 1.00 0.00 C ATOM 367 CD1 TYR A 27 -8.016 4.473 8.442 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.212 2.373 7.331 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.393 4.574 8.503 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.589 2.466 7.387 1.00 0.00 C ATOM 371 CZ TYR A 27 -10.175 3.568 7.974 1.00 0.00 C ATOM 372 OH TYR A 27 -11.546 3.666 8.032 1.00 0.00 O ATOM 0 H TYR A 27 -6.689 4.399 5.753 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.249 5.305 7.994 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.626 2.412 7.171 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.511 3.066 8.793 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.407 5.263 8.856 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.757 1.509 6.871 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.854 5.436 8.962 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.203 1.680 6.973 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.948 2.876 7.614 1.00 0.00 H new ATOM 382 N LEU A 28 -3.529 3.525 5.810 1.00 0.00 N ATOM 383 CA LEU A 28 -2.178 3.173 5.389 1.00 0.00 C ATOM 384 C LEU A 28 -1.291 4.411 5.311 1.00 0.00 C ATOM 385 O LEU A 28 -0.155 4.405 5.787 1.00 0.00 O ATOM 386 CB LEU A 28 -2.212 2.471 4.030 1.00 0.00 C ATOM 387 CG LEU A 28 -0.862 2.283 3.337 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.018 1.331 4.132 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.059 1.771 1.917 1.00 0.00 C ATOM 0 H LEU A 28 -4.265 3.194 5.186 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.759 2.494 6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.670 1.491 4.161 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.862 3.040 3.366 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.362 3.250 3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.974 1.209 3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.186 1.738 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.475 0.362 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.088 1.643 1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.579 0.814 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.651 2.489 1.350 1.00 0.00 H new ATOM 401 N SER A 29 -1.818 5.474 4.712 1.00 0.00 N ATOM 402 CA SER A 29 -1.074 6.720 4.571 1.00 0.00 C ATOM 403 C SER A 29 -0.461 7.140 5.903 1.00 0.00 C ATOM 404 O SER A 29 0.732 7.433 5.985 1.00 0.00 O ATOM 405 CB SER A 29 -1.988 7.828 4.045 1.00 0.00 C ATOM 406 OG SER A 29 -1.243 8.825 3.366 1.00 0.00 O ATOM 0 H SER A 29 -2.758 5.497 4.316 1.00 0.00 H new ATOM 0 HA SER A 29 -0.268 6.554 3.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.730 7.402 3.370 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.533 8.279 4.875 1.00 0.00 H new ATOM 0 HG SER A 29 -1.850 9.521 3.038 1.00 0.00 H new ATOM 412 N ARG A 30 -1.286 7.167 6.944 1.00 0.00 N ATOM 413 CA ARG A 30 -0.827 7.553 8.273 1.00 0.00 C ATOM 414 C ARG A 30 0.314 6.652 8.737 1.00 0.00 C ATOM 415 O ARG A 30 1.316 7.127 9.273 1.00 0.00 O ATOM 416 CB ARG A 30 -1.982 7.487 9.274 1.00 0.00 C ATOM 417 CG ARG A 30 -2.948 8.655 9.167 1.00 0.00 C ATOM 418 CD ARG A 30 -4.176 8.444 10.040 1.00 0.00 C ATOM 419 NE ARG A 30 -5.333 9.187 9.546 1.00 0.00 N ATOM 420 CZ ARG A 30 -5.495 10.494 9.719 1.00 0.00 C ATOM 421 NH1 ARG A 30 -4.580 11.198 10.369 1.00 0.00 N ATOM 422 NH2 ARG A 30 -6.575 11.098 9.240 1.00 0.00 N ATOM 0 H ARG A 30 -2.276 6.926 6.893 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.460 8.578 8.220 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.531 6.558 9.122 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.575 7.455 10.284 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.443 9.574 9.463 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.255 8.780 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.416 7.381 10.077 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.953 8.756 11.060 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.056 8.674 9.041 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.749 10.736 10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.707 12.202 10.500 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.281 10.559 8.739 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.699 12.102 9.373 1.00 0.00 H new ATOM 436 N HIS A 31 0.155 5.349 8.527 1.00 0.00 N ATOM 437 CA HIS A 31 1.172 4.381 8.923 1.00 0.00 C ATOM 438 C HIS A 31 2.478 4.628 8.174 1.00 0.00 C ATOM 439 O HIS A 31 3.510 4.908 8.784 1.00 0.00 O ATOM 440 CB HIS A 31 0.681 2.957 8.660 1.00 0.00 C ATOM 441 CG HIS A 31 1.789 1.970 8.457 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.477 1.386 9.500 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.326 1.462 7.324 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.391 0.564 9.017 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.320 0.591 7.698 1.00 0.00 N ATOM 0 H HIS A 31 -0.668 4.939 8.085 1.00 0.00 H new ATOM 0 HA HIS A 31 1.357 4.502 9.990 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.066 2.633 9.499 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.041 2.959 7.778 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.028 1.698 6.313 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.079 -0.029 9.601 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.908 0.053 7.061 1.00 0.00 H new ATOM 453 N GLN A 32 2.425 4.522 6.851 1.00 0.00 N ATOM 454 CA GLN A 32 3.605 4.733 6.020 1.00 0.00 C ATOM 455 C GLN A 32 4.473 5.854 6.582 1.00 0.00 C ATOM 456 O GLN A 32 5.691 5.859 6.401 1.00 0.00 O ATOM 457 CB GLN A 32 3.192 5.062 4.584 1.00 0.00 C ATOM 458 CG GLN A 32 2.798 3.841 3.769 1.00 0.00 C ATOM 459 CD GLN A 32 3.991 3.157 3.130 1.00 0.00 C ATOM 460 OE1 GLN A 32 5.104 3.205 3.655 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.764 2.514 1.991 1.00 0.00 N ATOM 0 H GLN A 32 1.578 4.291 6.331 1.00 0.00 H new ATOM 0 HA GLN A 32 4.188 3.812 6.020 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.354 5.759 4.606 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.017 5.571 4.085 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.279 3.131 4.413 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.095 4.139 2.991 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.826 2.500 1.592 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.528 2.034 1.515 1.00 0.00 H new ATOM 470 N ARG A 33 3.838 6.802 7.263 1.00 0.00 N ATOM 471 CA ARG A 33 4.553 7.929 7.850 1.00 0.00 C ATOM 472 C ARG A 33 5.799 7.456 8.593 1.00 0.00 C ATOM 473 O ARG A 33 6.896 7.973 8.377 1.00 0.00 O ATOM 474 CB ARG A 33 3.638 8.699 8.804 1.00 0.00 C ATOM 475 CG ARG A 33 2.371 9.219 8.147 1.00 0.00 C ATOM 476 CD ARG A 33 2.582 10.598 7.542 1.00 0.00 C ATOM 477 NE ARG A 33 1.718 10.828 6.387 1.00 0.00 N ATOM 478 CZ ARG A 33 1.997 11.698 5.423 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.111 12.416 5.474 1.00 0.00 N ATOM 480 NH2 ARG A 33 1.161 11.851 4.404 1.00 0.00 N ATOM 0 H ARG A 33 2.831 6.812 7.422 1.00 0.00 H new ATOM 0 HA ARG A 33 4.864 8.591 7.042 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.365 8.049 9.636 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.190 9.540 9.224 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.052 8.525 7.370 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.569 9.263 8.884 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.387 11.359 8.298 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.624 10.706 7.242 1.00 0.00 H new ATOM 0 HE ARG A 33 0.853 10.291 6.317 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.757 12.301 6.255 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.322 13.083 4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.304 11.300 4.361 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.376 12.519 3.664 1.00 0.00 H new ATOM 494 N ILE A 34 5.622 6.472 9.467 1.00 0.00 N ATOM 495 CA ILE A 34 6.731 5.929 10.241 1.00 0.00 C ATOM 496 C ILE A 34 7.958 5.708 9.362 1.00 0.00 C ATOM 497 O ILE A 34 9.093 5.755 9.838 1.00 0.00 O ATOM 498 CB ILE A 34 6.350 4.598 10.915 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.150 3.506 9.862 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.091 4.770 11.753 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.294 2.104 10.410 1.00 0.00 C ATOM 0 H ILE A 34 4.721 6.034 9.657 1.00 0.00 H new ATOM 0 HA ILE A 34 6.966 6.662 11.012 1.00 0.00 H new ATOM 0 HB ILE A 34 7.164 4.296 11.574 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.159 3.615 9.421 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.873 3.650 9.059 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.834 3.821 12.223 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.267 5.521 12.524 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.269 5.092 11.113 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.139 1.382 9.608 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.294 1.977 10.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.553 1.941 11.192 1.00 0.00 H new ATOM 513 N HIS A 35 7.722 5.467 8.076 1.00 0.00 N ATOM 514 CA HIS A 35 8.808 5.241 7.129 1.00 0.00 C ATOM 515 C HIS A 35 9.268 6.555 6.505 1.00 0.00 C ATOM 516 O HIS A 35 10.435 6.933 6.615 1.00 0.00 O ATOM 517 CB HIS A 35 8.365 4.271 6.035 1.00 0.00 C ATOM 518 CG HIS A 35 7.908 2.944 6.559 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.721 2.101 7.286 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.712 2.317 6.460 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.047 1.013 7.610 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.825 1.119 7.121 1.00 0.00 N ATOM 0 H HIS A 35 6.789 5.423 7.666 1.00 0.00 H new ATOM 0 HA HIS A 35 9.646 4.805 7.673 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.555 4.725 5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.193 4.114 5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.833 2.690 5.955 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.430 0.178 8.178 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.085 0.424 7.219 1.00 0.00 H new