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 15 CYS SG : rot 90:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.436 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.386 K(o=-2.2,f=-6.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.98 K(o=-2.2,f=-7.3!) USER MOD Single : A 13 TYR OH : rot -174:sc= -0.364 USER MOD Single : A 16 SER OG : rot -56:sc= 0.323 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -129:sc= -1.07 (180deg=-1.87) USER MOD Single : A 27 HIS : no HD1:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0592 K(o=-0.059,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -147:sc= -0.0735 (180deg=-0.953) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.317 -7.278 -1.426 1.00 0.00 N ATOM 144 CA ARG A 12 -7.103 -5.982 -0.794 1.00 0.00 C ATOM 145 C ARG A 12 -6.025 -5.190 -1.529 1.00 0.00 C ATOM 146 O ARG A 12 -5.065 -5.762 -2.047 1.00 0.00 O ATOM 147 CB ARG A 12 -6.706 -6.164 0.672 1.00 0.00 C ATOM 148 CG ARG A 12 -7.864 -6.567 1.571 1.00 0.00 C ATOM 149 CD ARG A 12 -7.372 -7.213 2.857 1.00 0.00 C ATOM 150 NE ARG A 12 -6.986 -8.607 2.656 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.133 -9.253 3.443 1.00 0.00 C ATOM 152 NH1 ARG A 12 -5.581 -8.635 4.478 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.831 -10.521 3.195 1.00 0.00 N ATOM 0 HA ARG A 12 -8.038 -5.424 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.926 -6.922 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.277 -5.233 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.463 -5.689 1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.514 -7.262 1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.520 -6.653 3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.156 -7.159 3.613 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.393 -9.112 1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.811 -7.660 4.672 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.926 -9.134 5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.254 -11.000 2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.176 -11.017 3.799 1.00 0.00 H new ATOM 167 N TYR A 13 -6.191 -3.873 -1.572 1.00 0.00 N ATOM 168 CA TYR A 13 -5.234 -3.003 -2.246 1.00 0.00 C ATOM 169 C TYR A 13 -3.882 -3.029 -1.539 1.00 0.00 C ATOM 170 O TYR A 13 -3.799 -2.819 -0.330 1.00 0.00 O ATOM 171 CB TYR A 13 -5.766 -1.570 -2.300 1.00 0.00 C ATOM 172 CG TYR A 13 -7.217 -1.478 -2.717 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.570 -1.382 -4.057 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.234 -1.487 -1.770 1.00 0.00 C ATOM 175 CE1 TYR A 13 -8.894 -1.297 -4.443 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.561 -1.404 -2.147 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.886 -1.309 -3.484 1.00 0.00 C ATOM 178 OH TYR A 13 -11.206 -1.224 -3.863 1.00 0.00 O ATOM 0 H TYR A 13 -6.979 -3.384 -1.148 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.099 -3.372 -3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.649 -1.111 -1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.159 -0.992 -2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.796 -1.374 -4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.983 -1.560 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.151 -1.222 -5.489 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.340 -1.413 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.771 -1.150 -3.066 1.00 0.00 H new ATOM 188 N GLU A 14 -2.827 -3.288 -2.305 1.00 0.00 N ATOM 189 CA GLU A 14 -1.478 -3.342 -1.752 1.00 0.00 C ATOM 190 C GLU A 14 -0.662 -2.129 -2.190 1.00 0.00 C ATOM 191 O GLU A 14 -0.940 -1.520 -3.224 1.00 0.00 O ATOM 192 CB GLU A 14 -0.775 -4.629 -2.190 1.00 0.00 C ATOM 193 CG GLU A 14 -0.984 -5.792 -1.235 1.00 0.00 C ATOM 194 CD GLU A 14 -0.362 -7.079 -1.739 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.883 -7.183 -1.720 1.00 0.00 O ATOM 196 OE2 GLU A 14 -1.118 -7.983 -2.152 1.00 0.00 O ATOM 0 H GLU A 14 -2.880 -3.463 -3.308 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.557 -3.332 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.137 -4.912 -3.179 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.293 -4.435 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.556 -5.542 -0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.052 -5.945 -1.082 1.00 0.00 H new ATOM 203 N CYS A 15 0.345 -1.783 -1.395 1.00 0.00 N ATOM 204 CA CYS A 15 1.202 -0.643 -1.698 1.00 0.00 C ATOM 205 C CYS A 15 2.501 -1.099 -2.357 1.00 0.00 C ATOM 206 O CYS A 15 3.255 -1.887 -1.787 1.00 0.00 O ATOM 207 CB CYS A 15 1.512 0.141 -0.422 1.00 0.00 C ATOM 208 SG CYS A 15 2.300 1.757 -0.716 1.00 0.00 S ATOM 0 H CYS A 15 0.588 -2.276 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 15 0.670 0.005 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.585 0.296 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.165 -0.460 0.211 1.00 0.00 H new ATOM 0 HG CYS A 15 1.383 2.670 -0.844 1.00 0.00 H new ATOM 213 N SER A 16 2.755 -0.596 -3.561 1.00 0.00 N ATOM 214 CA SER A 16 3.961 -0.953 -4.299 1.00 0.00 C ATOM 215 C SER A 16 5.134 -0.072 -3.883 1.00 0.00 C ATOM 216 O SER A 16 6.005 0.246 -4.693 1.00 0.00 O ATOM 217 CB SER A 16 3.719 -0.823 -5.805 1.00 0.00 C ATOM 218 OG SER A 16 4.761 -1.438 -6.543 1.00 0.00 O ATOM 0 H SER A 16 2.142 0.060 -4.046 1.00 0.00 H new ATOM 0 HA SER A 16 4.207 -1.989 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.765 -1.282 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.650 0.231 -6.076 1.00 0.00 H new ATOM 0 HG SER A 16 5.621 -1.046 -6.284 1.00 0.00 H new ATOM 224 N LYS A 17 5.150 0.320 -2.613 1.00 0.00 N ATOM 225 CA LYS A 17 6.216 1.163 -2.086 1.00 0.00 C ATOM 226 C LYS A 17 6.780 0.583 -0.793 1.00 0.00 C ATOM 227 O LYS A 17 7.984 0.648 -0.544 1.00 0.00 O ATOM 228 CB LYS A 17 5.696 2.581 -1.837 1.00 0.00 C ATOM 229 CG LYS A 17 5.846 3.503 -3.034 1.00 0.00 C ATOM 230 CD LYS A 17 4.623 3.453 -3.934 1.00 0.00 C ATOM 231 CE LYS A 17 4.861 4.194 -5.240 1.00 0.00 C ATOM 232 NZ LYS A 17 3.975 3.697 -6.329 1.00 0.00 N ATOM 0 H LYS A 17 4.436 0.067 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 17 7.016 1.200 -2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.643 2.529 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.229 3.011 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.004 4.525 -2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.730 3.219 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.368 2.415 -4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.770 3.892 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.689 5.260 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.903 4.079 -5.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.168 4.227 -7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.157 2.686 -6.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.981 3.830 -6.056 1.00 0.00 H new ATOM 246 N CYS A 18 5.903 0.014 0.027 1.00 0.00 N ATOM 247 CA CYS A 18 6.312 -0.580 1.294 1.00 0.00 C ATOM 248 C CYS A 18 5.718 -1.975 1.459 1.00 0.00 C ATOM 249 O CYS A 18 5.951 -2.644 2.465 1.00 0.00 O ATOM 250 CB CYS A 18 5.882 0.311 2.461 1.00 0.00 C ATOM 251 SG CYS A 18 4.109 0.730 2.462 1.00 0.00 S ATOM 0 H CYS A 18 4.903 -0.048 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 18 7.399 -0.666 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.126 -0.191 3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.462 1.233 2.433 1.00 0.00 H new ATOM 0 HG CYS A 18 3.737 1.046 1.257 1.00 0.00 H new ATOM 256 N GLN A 19 4.951 -2.407 0.463 1.00 0.00 N ATOM 257 CA GLN A 19 4.323 -3.722 0.498 1.00 0.00 C ATOM 258 C GLN A 19 3.356 -3.833 1.672 1.00 0.00 C ATOM 259 O GLN A 19 3.447 -4.759 2.478 1.00 0.00 O ATOM 260 CB GLN A 19 5.387 -4.817 0.593 1.00 0.00 C ATOM 261 CG GLN A 19 6.229 -4.958 -0.665 1.00 0.00 C ATOM 262 CD GLN A 19 5.491 -5.668 -1.783 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.330 -6.889 -1.760 1.00 0.00 O ATOM 264 NE2 GLN A 19 5.037 -4.905 -2.771 1.00 0.00 N ATOM 0 H GLN A 19 4.750 -1.866 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 19 3.760 -3.852 -0.426 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.043 -4.603 1.437 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.899 -5.769 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.534 -3.969 -1.007 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.140 -5.508 -0.429 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.193 -3.897 -2.750 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.533 -5.327 -3.551 1.00 0.00 H new ATOM 273 N ALA A 20 2.431 -2.883 1.763 1.00 0.00 N ATOM 274 CA ALA A 20 1.447 -2.875 2.838 1.00 0.00 C ATOM 275 C ALA A 20 0.079 -3.322 2.333 1.00 0.00 C ATOM 276 O ALA A 20 -0.100 -3.587 1.144 1.00 0.00 O ATOM 277 CB ALA A 20 1.356 -1.489 3.460 1.00 0.00 C ATOM 0 H ALA A 20 2.343 -2.109 1.105 1.00 0.00 H new ATOM 0 HA ALA A 20 1.772 -3.582 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.617 -1.498 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.328 -1.208 3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.058 -0.768 2.699 1.00 0.00 H new ATOM 283 N THR A 21 -0.885 -3.404 3.245 1.00 0.00 N ATOM 284 CA THR A 21 -2.236 -3.821 2.892 1.00 0.00 C ATOM 285 C THR A 21 -3.271 -2.835 3.422 1.00 0.00 C ATOM 286 O THR A 21 -3.063 -2.194 4.452 1.00 0.00 O ATOM 287 CB THR A 21 -2.553 -5.224 3.442 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.335 -5.257 4.857 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.688 -6.278 2.767 1.00 0.00 C ATOM 0 H THR A 21 -0.755 -3.187 4.233 1.00 0.00 H new ATOM 0 HA THR A 21 -2.285 -3.846 1.803 1.00 0.00 H new ATOM 0 HB THR A 21 -3.599 -5.444 3.231 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.541 -6.152 5.199 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.930 -7.261 3.172 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.877 -6.271 1.694 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.636 -6.058 2.951 1.00 0.00 H new ATOM 297 N PHE A 22 -4.388 -2.718 2.711 1.00 0.00 N ATOM 298 CA PHE A 22 -5.456 -1.808 3.109 1.00 0.00 C ATOM 299 C PHE A 22 -6.823 -2.392 2.766 1.00 0.00 C ATOM 300 O PHE A 22 -7.014 -2.965 1.694 1.00 0.00 O ATOM 301 CB PHE A 22 -5.282 -0.451 2.424 1.00 0.00 C ATOM 302 CG PHE A 22 -4.004 0.246 2.792 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.912 0.980 3.964 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.893 0.168 1.967 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.737 1.623 4.305 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.716 0.809 2.303 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.638 1.537 3.474 1.00 0.00 C ATOM 0 H PHE A 22 -4.577 -3.242 1.856 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.399 -1.671 4.189 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.312 -0.592 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.124 0.190 2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.768 1.050 4.618 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.948 -0.401 1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.679 2.192 5.221 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.858 0.741 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.719 2.038 3.739 1.00 0.00 H new ATOM 317 N ASN A 23 -7.772 -2.243 3.685 1.00 0.00 N ATOM 318 CA ASN A 23 -9.122 -2.756 3.481 1.00 0.00 C ATOM 319 C ASN A 23 -9.915 -1.844 2.551 1.00 0.00 C ATOM 320 O ASN A 23 -10.620 -2.313 1.656 1.00 0.00 O ATOM 321 CB ASN A 23 -9.846 -2.891 4.822 1.00 0.00 C ATOM 322 CG ASN A 23 -9.208 -3.931 5.722 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.307 -3.624 6.502 1.00 0.00 O ATOM 324 ND2 ASN A 23 -9.674 -5.170 5.616 1.00 0.00 N ATOM 0 H ASN A 23 -7.631 -1.771 4.578 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.045 -3.739 3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.847 -1.927 5.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.888 -3.158 4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.283 -5.913 6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.423 -5.379 4.955 1.00 0.00 H new ATOM 331 N LEU A 24 -9.796 -0.538 2.767 1.00 0.00 N ATOM 332 CA LEU A 24 -10.502 0.441 1.948 1.00 0.00 C ATOM 333 C LEU A 24 -9.565 1.065 0.919 1.00 0.00 C ATOM 334 O LEU A 24 -8.348 0.893 0.987 1.00 0.00 O ATOM 335 CB LEU A 24 -11.107 1.533 2.832 1.00 0.00 C ATOM 336 CG LEU A 24 -12.242 1.094 3.758 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.301 1.984 4.990 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.572 1.115 3.019 1.00 0.00 C ATOM 0 H LEU A 24 -9.217 -0.133 3.503 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.303 -0.074 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.312 1.961 3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.478 2.330 2.188 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.045 0.072 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.115 1.656 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.358 1.918 5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.473 3.016 4.685 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.368 0.800 3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.776 2.126 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.526 0.435 2.169 1.00 0.00 H new ATOM 350 N ARG A 25 -10.141 1.792 -0.033 1.00 0.00 N ATOM 351 CA ARG A 25 -9.358 2.443 -1.077 1.00 0.00 C ATOM 352 C ARG A 25 -8.734 3.736 -0.561 1.00 0.00 C ATOM 353 O ARG A 25 -7.511 3.858 -0.477 1.00 0.00 O ATOM 354 CB ARG A 25 -10.237 2.739 -2.294 1.00 0.00 C ATOM 355 CG ARG A 25 -10.359 1.568 -3.255 1.00 0.00 C ATOM 356 CD ARG A 25 -11.133 1.953 -4.506 1.00 0.00 C ATOM 357 NE ARG A 25 -12.577 1.941 -4.283 1.00 0.00 N ATOM 358 CZ ARG A 25 -13.438 2.651 -5.003 1.00 0.00 C ATOM 359 NH1 ARG A 25 -13.004 3.425 -5.987 1.00 0.00 N ATOM 360 NH2 ARG A 25 -14.737 2.586 -4.739 1.00 0.00 N ATOM 0 H ARG A 25 -11.147 1.945 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.557 1.765 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.232 3.023 -1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.827 3.596 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.365 1.219 -3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.860 0.738 -2.757 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.825 2.947 -4.831 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.885 1.263 -5.312 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.944 1.355 -3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.006 3.477 -6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.668 3.969 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.075 1.991 -3.983 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.398 3.132 -5.292 1.00 0.00 H new ATOM 374 N LYS A 26 -9.581 4.700 -0.216 1.00 0.00 N ATOM 375 CA LYS A 26 -9.114 5.984 0.292 1.00 0.00 C ATOM 376 C LYS A 26 -7.916 5.799 1.218 1.00 0.00 C ATOM 377 O LYS A 26 -6.977 6.596 1.202 1.00 0.00 O ATOM 378 CB LYS A 26 -10.242 6.702 1.037 1.00 0.00 C ATOM 379 CG LYS A 26 -10.688 5.987 2.301 1.00 0.00 C ATOM 380 CD LYS A 26 -12.046 6.480 2.771 1.00 0.00 C ATOM 381 CE LYS A 26 -13.173 5.879 1.946 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.362 4.431 2.236 1.00 0.00 N ATOM 0 H LYS A 26 -10.596 4.616 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.804 6.592 -0.558 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.912 7.708 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.097 6.809 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.734 4.914 2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.951 6.144 3.088 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.185 6.222 3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.083 7.567 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.100 6.415 2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.958 6.012 0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.371 3.897 1.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.582 4.092 2.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.265 4.291 2.732 1.00 0.00 H new ATOM 396 N HIS A 27 -7.954 4.743 2.024 1.00 0.00 N ATOM 397 CA HIS A 27 -6.870 4.453 2.956 1.00 0.00 C ATOM 398 C HIS A 27 -5.533 4.370 2.225 1.00 0.00 C ATOM 399 O HIS A 27 -4.534 4.936 2.671 1.00 0.00 O ATOM 400 CB HIS A 27 -7.142 3.143 3.696 1.00 0.00 C ATOM 401 CG HIS A 27 -7.989 3.311 4.920 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.977 2.420 5.972 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.878 4.276 5.256 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.821 2.829 6.902 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.381 3.953 6.492 1.00 0.00 N ATOM 0 H HIS A 27 -8.723 4.074 2.051 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.819 5.266 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.634 2.447 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.191 2.692 3.981 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.142 5.139 4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.020 2.329 7.839 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.074 4.493 7.010 1.00 0.00 H new ATOM 413 N LEU A 28 -5.522 3.661 1.102 1.00 0.00 N ATOM 414 CA LEU A 28 -4.307 3.503 0.310 1.00 0.00 C ATOM 415 C LEU A 28 -3.805 4.853 -0.192 1.00 0.00 C ATOM 416 O LEU A 28 -2.668 5.242 0.077 1.00 0.00 O ATOM 417 CB LEU A 28 -4.566 2.570 -0.875 1.00 0.00 C ATOM 418 CG LEU A 28 -3.521 2.599 -1.992 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.186 2.073 -1.488 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.998 1.789 -3.188 1.00 0.00 C ATOM 0 H LEU A 28 -6.340 3.187 0.719 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.540 3.066 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.639 1.549 -0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.536 2.822 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.384 3.633 -2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.455 2.101 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.838 2.694 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.306 1.046 -1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.243 1.820 -3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.163 0.755 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.930 2.210 -3.564 1.00 0.00 H new ATOM 432 N ILE A 29 -4.660 5.564 -0.919 1.00 0.00 N ATOM 433 CA ILE A 29 -4.303 6.872 -1.455 1.00 0.00 C ATOM 434 C ILE A 29 -3.832 7.809 -0.348 1.00 0.00 C ATOM 435 O ILE A 29 -2.847 8.528 -0.509 1.00 0.00 O ATOM 436 CB ILE A 29 -5.490 7.521 -2.191 1.00 0.00 C ATOM 437 CG1 ILE A 29 -5.978 6.610 -3.319 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.092 8.883 -2.739 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.050 5.634 -2.887 1.00 0.00 C ATOM 0 H ILE A 29 -5.605 5.257 -1.150 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.490 6.712 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.306 7.660 -1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.365 7.226 -4.131 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.130 6.053 -3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.941 9.329 -3.257 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.787 9.531 -1.917 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.263 8.766 -3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.348 5.021 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.661 4.993 -2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.915 6.184 -2.516 1.00 0.00 H new ATOM 451 N GLN A 30 -4.543 7.794 0.775 1.00 0.00 N ATOM 452 CA GLN A 30 -4.196 8.642 1.910 1.00 0.00 C ATOM 453 C GLN A 30 -2.834 8.259 2.479 1.00 0.00 C ATOM 454 O GLN A 30 -2.155 9.081 3.096 1.00 0.00 O ATOM 455 CB GLN A 30 -5.266 8.536 2.998 1.00 0.00 C ATOM 456 CG GLN A 30 -5.346 9.762 3.893 1.00 0.00 C ATOM 457 CD GLN A 30 -6.447 9.656 4.931 1.00 0.00 C ATOM 458 OE1 GLN A 30 -7.613 9.447 4.596 1.00 0.00 O ATOM 459 NE2 GLN A 30 -6.081 9.799 6.199 1.00 0.00 N ATOM 0 H GLN A 30 -5.362 7.205 0.923 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.145 9.673 1.560 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.236 8.376 2.528 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.061 7.660 3.613 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.390 9.903 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.516 10.646 3.278 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.103 9.971 6.431 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.778 9.737 6.941 1.00 0.00 H new ATOM 468 N HIS A 31 -2.441 7.007 2.269 1.00 0.00 N ATOM 469 CA HIS A 31 -1.159 6.516 2.762 1.00 0.00 C ATOM 470 C HIS A 31 -0.015 6.998 1.875 1.00 0.00 C ATOM 471 O HIS A 31 0.995 7.499 2.368 1.00 0.00 O ATOM 472 CB HIS A 31 -1.164 4.988 2.823 1.00 0.00 C ATOM 473 CG HIS A 31 0.207 4.384 2.805 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.067 4.438 3.881 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.863 3.708 1.833 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.195 3.823 3.572 1.00 0.00 C ATOM 477 NE2 HIS A 31 2.097 3.370 2.335 1.00 0.00 N ATOM 0 H HIS A 31 -2.991 6.314 1.761 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.008 6.912 3.766 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.680 4.670 3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.734 4.601 1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.487 3.477 0.847 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.051 3.710 4.220 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.820 2.853 1.834 1.00 0.00 H new ATOM 485 N GLN A 32 -0.182 6.842 0.566 1.00 0.00 N ATOM 486 CA GLN A 32 0.838 7.260 -0.389 1.00 0.00 C ATOM 487 C GLN A 32 1.469 8.583 0.033 1.00 0.00 C ATOM 488 O GLN A 32 2.671 8.792 -0.135 1.00 0.00 O ATOM 489 CB GLN A 32 0.234 7.393 -1.788 1.00 0.00 C ATOM 490 CG GLN A 32 0.192 6.084 -2.559 1.00 0.00 C ATOM 491 CD GLN A 32 0.008 6.291 -4.050 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.540 7.240 -4.627 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.749 5.402 -4.682 1.00 0.00 N ATOM 0 H GLN A 32 -1.013 6.430 0.142 1.00 0.00 H new ATOM 0 HA GLN A 32 1.616 6.497 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.779 7.787 -1.702 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.812 8.122 -2.357 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.116 5.534 -2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.623 5.468 -2.178 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.170 4.631 -4.164 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.909 5.490 -5.685 1.00 0.00 H new ATOM 502 N LYS A 33 0.651 9.474 0.582 1.00 0.00 N ATOM 503 CA LYS A 33 1.128 10.777 1.030 1.00 0.00 C ATOM 504 C LYS A 33 2.436 10.642 1.802 1.00 0.00 C ATOM 505 O LYS A 33 3.394 11.377 1.557 1.00 0.00 O ATOM 506 CB LYS A 33 0.073 11.456 1.907 1.00 0.00 C ATOM 507 CG LYS A 33 -1.073 12.065 1.119 1.00 0.00 C ATOM 508 CD LYS A 33 -1.941 10.994 0.479 1.00 0.00 C ATOM 509 CE LYS A 33 -3.187 11.592 -0.156 1.00 0.00 C ATOM 510 NZ LYS A 33 -4.058 12.258 0.852 1.00 0.00 N ATOM 0 H LYS A 33 -0.346 9.318 0.728 1.00 0.00 H new ATOM 0 HA LYS A 33 1.309 11.392 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.328 10.725 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.552 12.237 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.682 12.682 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.675 12.722 0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.365 10.462 -0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.231 10.261 1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.895 12.315 -0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.750 10.807 -0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.054 12.155 0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.912 11.817 1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.817 13.268 0.906 1.00 0.00 H new ATOM 524 N THR A 34 2.472 9.697 2.737 1.00 0.00 N ATOM 525 CA THR A 34 3.663 9.465 3.544 1.00 0.00 C ATOM 526 C THR A 34 4.870 9.155 2.667 1.00 0.00 C ATOM 527 O THR A 34 6.003 9.497 3.009 1.00 0.00 O ATOM 528 CB THR A 34 3.452 8.305 4.536 1.00 0.00 C ATOM 529 OG1 THR A 34 4.392 8.403 5.611 1.00 0.00 O ATOM 530 CG2 THR A 34 3.608 6.962 3.839 1.00 0.00 C ATOM 0 H THR A 34 1.689 9.080 2.954 1.00 0.00 H new ATOM 0 HA THR A 34 3.850 10.382 4.103 1.00 0.00 H new ATOM 0 HB THR A 34 2.439 8.375 4.933 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.250 7.663 6.238 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.455 6.158 4.559 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.871 6.879 3.040 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.610 6.885 3.417 1.00 0.00 H new ATOM 538 N HIS A 35 4.622 8.506 1.534 1.00 0.00 N ATOM 539 CA HIS A 35 5.690 8.151 0.607 1.00 0.00 C ATOM 540 C HIS A 35 6.171 9.377 -0.163 1.00 0.00 C ATOM 541 O HIS A 35 7.353 9.496 -0.485 1.00 0.00 O ATOM 542 CB HIS A 35 5.210 7.077 -0.370 1.00 0.00 C ATOM 543 CG HIS A 35 5.197 5.698 0.215 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.219 5.203 0.998 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.278 4.708 0.128 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.929 3.968 1.366 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.756 3.644 0.852 1.00 0.00 N ATOM 0 H HIS A 35 3.691 8.215 1.236 1.00 0.00 H new ATOM 0 HA HIS A 35 6.525 7.757 1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.205 7.329 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.854 7.084 -1.250 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.066 5.711 1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.343 4.748 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.546 3.331 1.982 1.00 0.00 H new