USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 160:sc= -0.377 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.195 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.84 X(o=-7.6,f=-7.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.56 X(o=-7.6,f=-8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -125:sc= -0.0905 (180deg=-2.71!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 25 HIS : no HD1:sc= -0.713 K(o=-0.71,f=-1.6!) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0822 USER MOD Single : A 27 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.046) USER MOD Single : A 29 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot -15:sc= 0.0349 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.088 -1.092 -1.264 1.00 0.00 N ATOM 136 CA TYR A 13 -6.958 -0.189 -1.081 1.00 0.00 C ATOM 137 C TYR A 13 -5.884 -0.830 -0.206 1.00 0.00 C ATOM 138 O TYR A 13 -5.971 -0.807 1.021 1.00 0.00 O ATOM 139 CB TYR A 13 -7.425 1.125 -0.454 1.00 0.00 C ATOM 140 CG TYR A 13 -8.588 1.763 -1.180 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.491 2.104 -2.523 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.783 2.026 -0.522 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.550 2.687 -3.191 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.848 2.608 -1.182 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.727 2.937 -2.516 1.00 0.00 C ATOM 146 OH TYR A 13 -11.785 3.517 -3.176 1.00 0.00 O ATOM 0 HA TYR A 13 -6.527 0.017 -2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.711 0.942 0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.590 1.826 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.571 1.910 -3.054 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.881 1.771 0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.457 2.946 -4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.771 2.804 -0.656 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.538 3.623 -2.558 1.00 0.00 H new ATOM 156 N LYS A 14 -4.871 -1.401 -0.848 1.00 0.00 N ATOM 157 CA LYS A 14 -3.777 -2.047 -0.132 1.00 0.00 C ATOM 158 C LYS A 14 -2.427 -1.556 -0.643 1.00 0.00 C ATOM 159 O LYS A 14 -1.922 -2.040 -1.657 1.00 0.00 O ATOM 160 CB LYS A 14 -3.869 -3.567 -0.283 1.00 0.00 C ATOM 161 CG LYS A 14 -2.596 -4.296 0.112 1.00 0.00 C ATOM 162 CD LYS A 14 -2.363 -4.239 1.612 1.00 0.00 C ATOM 163 CE LYS A 14 -3.013 -5.417 2.322 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.432 -5.137 2.676 1.00 0.00 N ATOM 0 H LYS A 14 -4.785 -1.430 -1.864 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.863 -1.787 0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.693 -3.935 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.109 -3.807 -1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.657 -5.336 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.746 -3.852 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.292 -4.236 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.765 -3.307 2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.965 -6.298 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.452 -5.650 3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.571 -5.286 3.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.662 -4.152 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.055 -5.777 2.144 1.00 0.00 H new ATOM 178 N CYS A 15 -1.845 -0.594 0.065 1.00 0.00 N ATOM 179 CA CYS A 15 -0.553 -0.037 -0.316 1.00 0.00 C ATOM 180 C CYS A 15 0.503 -1.135 -0.416 1.00 0.00 C ATOM 181 O CYS A 15 0.942 -1.682 0.596 1.00 0.00 O ATOM 182 CB CYS A 15 -0.111 1.020 0.697 1.00 0.00 C ATOM 183 SG CYS A 15 1.514 1.761 0.337 1.00 0.00 S ATOM 0 H CYS A 15 -2.249 -0.184 0.907 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.661 0.431 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.860 1.811 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.081 0.568 1.688 1.00 0.00 H new ATOM 0 HG CYS A 15 1.617 2.902 0.952 1.00 0.00 H new ATOM 188 N SER A 16 0.907 -1.449 -1.642 1.00 0.00 N ATOM 189 CA SER A 16 1.909 -2.483 -1.875 1.00 0.00 C ATOM 190 C SER A 16 3.284 -2.024 -1.400 1.00 0.00 C ATOM 191 O SER A 16 4.089 -2.826 -0.928 1.00 0.00 O ATOM 192 CB SER A 16 1.964 -2.844 -3.361 1.00 0.00 C ATOM 193 OG SER A 16 3.135 -3.583 -3.663 1.00 0.00 O ATOM 0 H SER A 16 0.556 -1.003 -2.489 1.00 0.00 H new ATOM 0 HA SER A 16 1.623 -3.367 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.083 -3.427 -3.630 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.940 -1.934 -3.961 1.00 0.00 H new ATOM 0 HG SER A 16 3.146 -3.803 -4.618 1.00 0.00 H new ATOM 199 N GLU A 17 3.545 -0.727 -1.530 1.00 0.00 N ATOM 200 CA GLU A 17 4.823 -0.160 -1.116 1.00 0.00 C ATOM 201 C GLU A 17 5.251 -0.717 0.239 1.00 0.00 C ATOM 202 O GLU A 17 6.375 -1.193 0.401 1.00 0.00 O ATOM 203 CB GLU A 17 4.732 1.365 -1.046 1.00 0.00 C ATOM 204 CG GLU A 17 4.161 1.999 -2.304 1.00 0.00 C ATOM 205 CD GLU A 17 4.556 3.455 -2.455 1.00 0.00 C ATOM 206 OE1 GLU A 17 5.764 3.730 -2.609 1.00 0.00 O ATOM 207 OE2 GLU A 17 3.655 4.320 -2.420 1.00 0.00 O ATOM 0 H GLU A 17 2.889 -0.050 -1.918 1.00 0.00 H new ATOM 0 HA GLU A 17 5.572 -0.438 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.112 1.645 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.727 1.772 -0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.504 1.441 -3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.074 1.922 -2.284 1.00 0.00 H new ATOM 214 N CYS A 18 4.346 -0.654 1.211 1.00 0.00 N ATOM 215 CA CYS A 18 4.628 -1.149 2.552 1.00 0.00 C ATOM 216 C CYS A 18 3.658 -2.264 2.935 1.00 0.00 C ATOM 217 O CYS A 18 4.035 -3.228 3.599 1.00 0.00 O ATOM 218 CB CYS A 18 4.540 -0.010 3.569 1.00 0.00 C ATOM 219 SG CYS A 18 2.917 0.817 3.620 1.00 0.00 S ATOM 0 H CYS A 18 3.411 -0.264 1.094 1.00 0.00 H new ATOM 0 HA CYS A 18 5.640 -1.553 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.767 -0.404 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.306 0.730 3.337 1.00 0.00 H new ATOM 0 HG CYS A 18 2.506 1.040 2.407 1.00 0.00 H new ATOM 224 N GLY A 19 2.406 -2.122 2.511 1.00 0.00 N ATOM 225 CA GLY A 19 1.401 -3.123 2.818 1.00 0.00 C ATOM 226 C GLY A 19 0.313 -2.592 3.730 1.00 0.00 C ATOM 227 O GLY A 19 -0.239 -3.330 4.546 1.00 0.00 O ATOM 0 H GLY A 19 2.070 -1.332 1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.952 -3.479 1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.880 -3.981 3.290 1.00 0.00 H new ATOM 231 N LYS A 20 0.005 -1.307 3.594 1.00 0.00 N ATOM 232 CA LYS A 20 -1.024 -0.675 4.412 1.00 0.00 C ATOM 233 C LYS A 20 -2.403 -0.855 3.786 1.00 0.00 C ATOM 234 O LYS A 20 -2.521 -1.204 2.612 1.00 0.00 O ATOM 235 CB LYS A 20 -0.722 0.815 4.587 1.00 0.00 C ATOM 236 CG LYS A 20 0.304 1.104 5.670 1.00 0.00 C ATOM 237 CD LYS A 20 -0.356 1.308 7.023 1.00 0.00 C ATOM 238 CE LYS A 20 0.666 1.297 8.149 1.00 0.00 C ATOM 239 NZ LYS A 20 0.077 1.756 9.438 1.00 0.00 N ATOM 0 H LYS A 20 0.454 -0.682 2.924 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.022 -1.157 5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.362 1.218 3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.647 1.339 4.825 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.013 0.278 5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.874 1.994 5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.894 2.256 7.027 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.093 0.523 7.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.063 0.289 8.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.505 1.940 7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.805 1.734 10.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.279 2.727 9.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.708 1.127 9.704 1.00 0.00 H new ATOM 253 N ALA A 21 -3.443 -0.612 4.576 1.00 0.00 N ATOM 254 CA ALA A 21 -4.814 -0.743 4.098 1.00 0.00 C ATOM 255 C ALA A 21 -5.680 0.412 4.589 1.00 0.00 C ATOM 256 O ALA A 21 -5.629 0.784 5.761 1.00 0.00 O ATOM 257 CB ALA A 21 -5.403 -2.074 4.544 1.00 0.00 C ATOM 0 H ALA A 21 -3.362 -0.323 5.551 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.797 -0.712 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.427 -2.159 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.805 -2.890 4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.399 -2.127 5.633 1.00 0.00 H new ATOM 263 N PHE A 22 -6.474 0.975 3.685 1.00 0.00 N ATOM 264 CA PHE A 22 -7.350 2.090 4.026 1.00 0.00 C ATOM 265 C PHE A 22 -8.759 1.859 3.487 1.00 0.00 C ATOM 266 O PHE A 22 -8.942 1.223 2.448 1.00 0.00 O ATOM 267 CB PHE A 22 -6.787 3.398 3.468 1.00 0.00 C ATOM 268 CG PHE A 22 -5.355 3.645 3.848 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.323 3.054 3.137 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.041 4.468 4.918 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.005 3.280 3.484 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.724 4.697 5.270 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.705 4.102 4.553 1.00 0.00 C ATOM 0 H PHE A 22 -6.529 0.678 2.711 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.402 2.159 5.113 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.869 3.385 2.381 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.397 4.228 3.824 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.552 2.409 2.302 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.834 4.935 5.483 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.210 2.815 2.920 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.492 5.341 6.105 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.676 4.279 4.827 1.00 0.00 H new ATOM 283 N HIS A 23 -9.752 2.379 4.201 1.00 0.00 N ATOM 284 CA HIS A 23 -11.145 2.230 3.795 1.00 0.00 C ATOM 285 C HIS A 23 -11.403 2.935 2.467 1.00 0.00 C ATOM 286 O HIS A 23 -11.923 2.336 1.526 1.00 0.00 O ATOM 287 CB HIS A 23 -12.075 2.791 4.872 1.00 0.00 C ATOM 288 CG HIS A 23 -13.405 2.105 4.932 1.00 0.00 C ATOM 289 ND1 HIS A 23 -13.821 1.363 6.017 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.415 2.052 4.032 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.029 0.882 5.782 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.412 1.287 4.585 1.00 0.00 N ATOM 0 H HIS A 23 -9.618 2.907 5.063 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.348 1.167 3.667 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.587 2.705 5.843 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.232 3.854 4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.433 2.523 3.060 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -15.605 0.263 6.454 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.304 1.067 4.143 1.00 0.00 H new ATOM 300 N ARG A 24 -11.036 4.211 2.399 1.00 0.00 N ATOM 301 CA ARG A 24 -11.229 4.997 1.187 1.00 0.00 C ATOM 302 C ARG A 24 -9.910 5.181 0.442 1.00 0.00 C ATOM 303 O ARG A 24 -8.836 4.926 0.987 1.00 0.00 O ATOM 304 CB ARG A 24 -11.828 6.363 1.529 1.00 0.00 C ATOM 305 CG ARG A 24 -13.347 6.362 1.594 1.00 0.00 C ATOM 306 CD ARG A 24 -13.963 6.131 0.223 1.00 0.00 C ATOM 307 NE ARG A 24 -15.262 6.785 0.089 1.00 0.00 N ATOM 308 CZ ARG A 24 -16.367 6.355 0.688 1.00 0.00 C ATOM 309 NH1 ARG A 24 -16.331 5.276 1.457 1.00 0.00 N ATOM 310 NH2 ARG A 24 -17.511 7.005 0.517 1.00 0.00 N ATOM 0 H ARG A 24 -10.604 4.722 3.169 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.920 4.456 0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.432 6.694 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.505 7.089 0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.682 5.585 2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.696 7.314 1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.287 6.506 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.077 5.060 0.053 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.324 7.618 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.453 4.774 1.590 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.181 4.948 1.916 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.542 7.835 -0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.359 6.674 0.977 1.00 0.00 H new ATOM 324 N HIS A 25 -9.999 5.626 -0.808 1.00 0.00 N ATOM 325 CA HIS A 25 -8.813 5.844 -1.628 1.00 0.00 C ATOM 326 C HIS A 25 -8.028 7.057 -1.136 1.00 0.00 C ATOM 327 O HIS A 25 -6.811 6.994 -0.962 1.00 0.00 O ATOM 328 CB HIS A 25 -9.207 6.037 -3.092 1.00 0.00 C ATOM 329 CG HIS A 25 -8.129 6.655 -3.927 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.868 8.009 -3.938 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.240 6.096 -4.782 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.867 8.256 -4.764 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.468 7.112 -5.289 1.00 0.00 N ATOM 0 H HIS A 25 -10.880 5.842 -1.274 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.177 4.963 -1.544 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.475 5.070 -3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.097 6.665 -3.140 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.154 5.046 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.447 9.228 -4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.709 7.001 -5.962 1.00 0.00 H new ATOM 341 N THR A 26 -8.733 8.162 -0.916 1.00 0.00 N ATOM 342 CA THR A 26 -8.103 9.390 -0.447 1.00 0.00 C ATOM 343 C THR A 26 -7.037 9.095 0.602 1.00 0.00 C ATOM 344 O THR A 26 -5.923 9.616 0.534 1.00 0.00 O ATOM 345 CB THR A 26 -9.140 10.360 0.151 1.00 0.00 C ATOM 346 OG1 THR A 26 -9.792 9.752 1.271 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.175 10.755 -0.892 1.00 0.00 C ATOM 0 H THR A 26 -9.741 8.232 -1.055 1.00 0.00 H new ATOM 0 HA THR A 26 -7.636 9.857 -1.314 1.00 0.00 H new ATOM 0 HB THR A 26 -8.617 11.258 0.480 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.448 10.376 1.646 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.897 11.440 -0.447 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.679 11.245 -1.730 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.692 9.864 -1.247 1.00 0.00 H new ATOM 355 N HIS A 27 -7.384 8.255 1.572 1.00 0.00 N ATOM 356 CA HIS A 27 -6.455 7.889 2.636 1.00 0.00 C ATOM 357 C HIS A 27 -5.241 7.160 2.069 1.00 0.00 C ATOM 358 O HIS A 27 -4.099 7.551 2.314 1.00 0.00 O ATOM 359 CB HIS A 27 -7.155 7.009 3.672 1.00 0.00 C ATOM 360 CG HIS A 27 -7.960 7.784 4.669 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.973 7.223 5.418 1.00 0.00 N ATOM 362 CD2 HIS A 27 -7.896 9.084 5.041 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.499 8.144 6.205 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.863 9.283 5.996 1.00 0.00 N ATOM 0 H HIS A 27 -8.301 7.815 1.643 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.114 8.805 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.809 6.306 3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.406 6.419 4.201 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.212 9.827 4.658 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.311 7.992 6.901 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.058 10.166 6.467 1.00 0.00 H new ATOM 372 N LEU A 28 -5.494 6.099 1.311 1.00 0.00 N ATOM 373 CA LEU A 28 -4.421 5.314 0.709 1.00 0.00 C ATOM 374 C LEU A 28 -3.430 6.216 -0.019 1.00 0.00 C ATOM 375 O LEU A 28 -2.229 6.175 0.245 1.00 0.00 O ATOM 376 CB LEU A 28 -5.000 4.283 -0.262 1.00 0.00 C ATOM 377 CG LEU A 28 -4.014 3.676 -1.261 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.166 2.607 -0.591 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.756 3.099 -2.458 1.00 0.00 C ATOM 0 H LEU A 28 -6.433 5.762 1.098 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.892 4.794 1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.442 3.474 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.809 4.753 -0.820 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.352 4.466 -1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.470 2.186 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.607 3.050 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.812 1.817 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.039 2.671 -3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.442 2.322 -2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.319 3.890 -2.953 1.00 0.00 H new ATOM 391 N ASN A 29 -3.942 7.031 -0.935 1.00 0.00 N ATOM 392 CA ASN A 29 -3.101 7.944 -1.701 1.00 0.00 C ATOM 393 C ASN A 29 -2.357 8.903 -0.777 1.00 0.00 C ATOM 394 O ASN A 29 -1.128 8.901 -0.724 1.00 0.00 O ATOM 395 CB ASN A 29 -3.949 8.736 -2.699 1.00 0.00 C ATOM 396 CG ASN A 29 -3.152 9.180 -3.911 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.069 8.659 -4.180 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.686 10.146 -4.648 1.00 0.00 N ATOM 0 H ASN A 29 -4.935 7.078 -1.165 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.368 7.351 -2.247 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.789 8.123 -3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.367 9.611 -2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.196 10.486 -5.476 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.586 10.548 -4.387 1.00 0.00 H new ATOM 405 N GLU A 30 -3.112 9.721 -0.049 1.00 0.00 N ATOM 406 CA GLU A 30 -2.523 10.685 0.873 1.00 0.00 C ATOM 407 C GLU A 30 -1.437 10.032 1.723 1.00 0.00 C ATOM 408 O GLU A 30 -0.570 10.712 2.271 1.00 0.00 O ATOM 409 CB GLU A 30 -3.603 11.283 1.778 1.00 0.00 C ATOM 410 CG GLU A 30 -4.451 12.342 1.094 1.00 0.00 C ATOM 411 CD GLU A 30 -5.287 13.142 2.075 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.883 13.248 3.251 1.00 0.00 O ATOM 413 OE2 GLU A 30 -6.345 13.663 1.664 1.00 0.00 O ATOM 0 H GLU A 30 -4.131 9.735 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.069 11.482 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.252 10.483 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.128 11.721 2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.802 13.019 0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.108 11.863 0.368 1.00 0.00 H new ATOM 420 N HIS A 31 -1.491 8.707 1.827 1.00 0.00 N ATOM 421 CA HIS A 31 -0.512 7.961 2.609 1.00 0.00 C ATOM 422 C HIS A 31 0.714 7.624 1.766 1.00 0.00 C ATOM 423 O HIS A 31 1.845 7.920 2.151 1.00 0.00 O ATOM 424 CB HIS A 31 -1.137 6.678 3.158 1.00 0.00 C ATOM 425 CG HIS A 31 -0.144 5.585 3.402 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.493 5.404 4.612 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.321 4.611 2.585 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.308 4.367 4.527 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.221 3.868 3.307 1.00 0.00 N ATOM 0 H HIS A 31 -2.202 8.129 1.380 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.196 8.588 3.443 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.652 6.905 4.092 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.892 6.322 2.456 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.036 4.449 1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.938 3.992 5.320 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.739 3.061 2.958 1.00 0.00 H new ATOM 437 N ARG A 32 0.481 7.002 0.615 1.00 0.00 N ATOM 438 CA ARG A 32 1.567 6.622 -0.281 1.00 0.00 C ATOM 439 C ARG A 32 2.656 7.691 -0.299 1.00 0.00 C ATOM 440 O ARG A 32 3.826 7.395 -0.543 1.00 0.00 O ATOM 441 CB ARG A 32 1.033 6.399 -1.698 1.00 0.00 C ATOM 442 CG ARG A 32 0.354 5.052 -1.887 1.00 0.00 C ATOM 443 CD ARG A 32 -0.538 5.047 -3.119 1.00 0.00 C ATOM 444 NE ARG A 32 -0.858 3.691 -3.558 1.00 0.00 N ATOM 445 CZ ARG A 32 0.035 2.859 -4.083 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.295 3.243 -4.235 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.333 1.641 -4.458 1.00 0.00 N ATOM 0 H ARG A 32 -0.449 6.751 0.281 1.00 0.00 H new ATOM 0 HA ARG A 32 2.000 5.692 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.324 7.191 -1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.858 6.483 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.110 4.272 -1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.241 4.816 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.461 5.584 -2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.041 5.582 -3.928 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.819 3.365 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.581 4.179 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.978 2.602 -4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.302 1.343 -4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.353 1.002 -4.861 1.00 0.00 H new ATOM 461 N ARG A 33 2.262 8.933 -0.040 1.00 0.00 N ATOM 462 CA ARG A 33 3.204 10.046 -0.028 1.00 0.00 C ATOM 463 C ARG A 33 4.424 9.717 0.827 1.00 0.00 C ATOM 464 O ARG A 33 5.563 9.933 0.412 1.00 0.00 O ATOM 465 CB ARG A 33 2.525 11.312 0.498 1.00 0.00 C ATOM 466 CG ARG A 33 1.600 11.971 -0.511 1.00 0.00 C ATOM 467 CD ARG A 33 0.420 11.075 -0.855 1.00 0.00 C ATOM 468 NE ARG A 33 0.756 10.100 -1.889 1.00 0.00 N ATOM 469 CZ ARG A 33 0.808 10.391 -3.184 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.547 11.623 -3.601 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.121 9.450 -4.065 1.00 0.00 N ATOM 0 H ARG A 33 1.297 9.194 0.164 1.00 0.00 H new ATOM 0 HA ARG A 33 3.536 10.219 -1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.954 11.063 1.393 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.291 12.027 0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.235 12.916 -0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.157 12.205 -1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.088 10.552 0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.415 11.689 -1.193 1.00 0.00 H new ATOM 0 HE ARG A 33 0.962 9.143 -1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.306 12.349 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.588 11.844 -4.596 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.322 8.501 -3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.161 9.675 -5.059 1.00 0.00 H new ATOM 485 N ILE A 34 4.177 9.194 2.024 1.00 0.00 N ATOM 486 CA ILE A 34 5.255 8.835 2.937 1.00 0.00 C ATOM 487 C ILE A 34 6.356 8.068 2.213 1.00 0.00 C ATOM 488 O ILE A 34 7.495 8.009 2.678 1.00 0.00 O ATOM 489 CB ILE A 34 4.737 7.982 4.111 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.286 6.608 3.611 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.596 8.695 4.821 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.361 5.527 4.666 1.00 0.00 C ATOM 0 H ILE A 34 3.240 9.010 2.384 1.00 0.00 H new ATOM 0 HA ILE A 34 5.662 9.768 3.328 1.00 0.00 H new ATOM 0 HB ILE A 34 5.549 7.840 4.824 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.260 6.681 3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.904 6.319 2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.241 8.080 5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.948 9.652 5.206 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.780 8.865 4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.027 4.580 4.241 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.390 5.426 5.011 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.721 5.794 5.507 1.00 0.00 H new ATOM 504 N HIS A 35 6.010 7.483 1.071 1.00 0.00 N ATOM 505 CA HIS A 35 6.971 6.722 0.280 1.00 0.00 C ATOM 506 C HIS A 35 7.659 7.616 -0.746 1.00 0.00 C ATOM 507 O HIS A 35 8.832 7.422 -1.068 1.00 0.00 O ATOM 508 CB HIS A 35 6.273 5.558 -0.426 1.00 0.00 C ATOM 509 CG HIS A 35 5.621 4.592 0.514 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.257 4.071 1.620 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.379 4.053 0.508 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.436 3.253 2.254 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.290 3.224 1.599 1.00 0.00 N ATOM 0 H HIS A 35 5.072 7.521 0.673 1.00 0.00 H new ATOM 0 HA HIS A 35 7.729 6.326 0.956 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.519 5.955 -1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.002 5.024 -1.035 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.603 4.240 -0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.663 2.702 3.155 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.471 2.675 1.861 1.00 0.00 H new ATOM 521 N THR A 36 6.923 8.597 -1.259 1.00 0.00 N ATOM 522 CA THR A 36 7.462 9.519 -2.251 1.00 0.00 C ATOM 523 C THR A 36 8.096 10.734 -1.583 1.00 0.00 C ATOM 524 O THR A 36 7.899 11.867 -2.019 1.00 0.00 O ATOM 525 CB THR A 36 6.370 9.995 -3.227 1.00 0.00 C ATOM 526 OG1 THR A 36 5.385 10.762 -2.524 1.00 0.00 O ATOM 527 CG2 THR A 36 5.704 8.812 -3.914 1.00 0.00 C ATOM 0 H THR A 36 5.951 8.773 -1.004 1.00 0.00 H new ATOM 0 HA THR A 36 8.224 8.975 -2.809 1.00 0.00 H new ATOM 0 HB THR A 36 6.840 10.618 -3.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.479 10.611 -1.560 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.936 9.174 -4.598 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.451 8.248 -4.472 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.247 8.166 -3.164 1.00 0.00 H new