USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot 98:sc= 0.547 USER MOD Set 1.2: A 19 CYS SG : rot 87:sc= 0.772 USER MOD Set 1.3: A 23 TYR OH : rot 124:sc= -2.57 USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.89! C(o=-17!,f=-14!) USER MOD Set 1.5: A 38 HIS : no HE2:sc= -9.15! C(o=-17!,f=-14!) USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.135 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 88:sc= 0.23 USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.101) USER MOD Single : A 37 GLN : amide:sc= -3.28! K(o=-3.3!,f=-2.2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.386 13.267 0.541 1.00 0.00 N ATOM 143 CA PRO A 14 0.746 11.863 0.321 1.00 0.00 C ATOM 144 C PRO A 14 0.737 11.053 1.613 1.00 0.00 C ATOM 145 O PRO A 14 1.739 10.994 2.325 1.00 0.00 O ATOM 146 CB PRO A 14 2.165 11.947 -0.248 1.00 0.00 C ATOM 147 CG PRO A 14 2.705 13.235 0.268 1.00 0.00 C ATOM 148 CD PRO A 14 1.532 14.172 0.353 1.00 0.00 C ATOM 0 HA PRO A 14 0.037 11.358 -0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.773 11.104 0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.156 11.930 -1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.168 13.100 1.245 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.473 13.630 -0.397 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.634 14.869 1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.428 14.769 -0.553 1.00 0.00 H new ATOM 156 N GLU A 15 -0.400 10.430 1.907 1.00 0.00 N ATOM 157 CA GLU A 15 -0.537 9.624 3.114 1.00 0.00 C ATOM 158 C GLU A 15 -1.251 8.309 2.811 1.00 0.00 C ATOM 159 O GLU A 15 -1.699 8.077 1.688 1.00 0.00 O ATOM 160 CB GLU A 15 -1.305 10.398 4.187 1.00 0.00 C ATOM 161 CG GLU A 15 -2.814 10.348 4.012 1.00 0.00 C ATOM 162 CD GLU A 15 -3.520 11.500 4.700 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.588 11.493 5.947 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.004 12.407 3.993 1.00 0.00 O ATOM 0 H GLU A 15 -1.238 10.468 1.327 1.00 0.00 H new ATOM 0 HA GLU A 15 0.463 9.399 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.048 9.996 5.167 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.981 11.439 4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.053 10.363 2.949 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.191 9.406 4.410 1.00 0.00 H new ATOM 171 N CYS A 16 -1.352 7.451 3.821 1.00 0.00 N ATOM 172 CA CYS A 16 -2.009 6.160 3.665 1.00 0.00 C ATOM 173 C CYS A 16 -3.093 5.970 4.722 1.00 0.00 C ATOM 174 O CYS A 16 -2.852 5.383 5.778 1.00 0.00 O ATOM 175 CB CYS A 16 -0.985 5.028 3.761 1.00 0.00 C ATOM 176 SG CYS A 16 -1.416 3.550 2.787 1.00 0.00 S ATOM 0 H CYS A 16 -0.987 7.627 4.757 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.477 6.136 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.016 5.400 3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.874 4.741 4.807 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.776 3.574 1.656 1.00 0.00 H new ATOM 181 N THR A 17 -4.290 6.470 4.431 1.00 0.00 N ATOM 182 CA THR A 17 -5.411 6.357 5.356 1.00 0.00 C ATOM 183 C THR A 17 -5.642 4.907 5.765 1.00 0.00 C ATOM 184 O THR A 17 -6.282 4.633 6.781 1.00 0.00 O ATOM 185 CB THR A 17 -6.707 6.917 4.738 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.793 6.765 5.659 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.036 6.205 3.435 1.00 0.00 C ATOM 0 H THR A 17 -4.508 6.957 3.562 1.00 0.00 H new ATOM 0 HA THR A 17 -5.154 6.944 6.238 1.00 0.00 H new ATOM 0 HB THR A 17 -6.556 7.976 4.526 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.599 6.028 6.275 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.955 6.617 3.017 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.220 6.347 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.170 5.140 3.626 1.00 0.00 H new ATOM 195 N LEU A 18 -5.117 3.982 4.970 1.00 0.00 N ATOM 196 CA LEU A 18 -5.265 2.558 5.250 1.00 0.00 C ATOM 197 C LEU A 18 -4.277 2.109 6.322 1.00 0.00 C ATOM 198 O LEU A 18 -4.636 1.377 7.245 1.00 0.00 O ATOM 199 CB LEU A 18 -5.056 1.742 3.973 1.00 0.00 C ATOM 200 CG LEU A 18 -4.725 0.262 4.169 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.936 -0.490 4.698 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.240 -0.353 2.864 1.00 0.00 C ATOM 0 H LEU A 18 -4.585 4.192 4.126 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.276 2.389 5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.959 1.815 3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.250 2.201 3.400 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.924 0.182 4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.682 -1.542 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.238 -0.066 5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.758 -0.403 3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.009 -1.406 3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.019 -0.262 2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.344 0.168 2.527 1.00 0.00 H new ATOM 214 N CYS A 19 -3.031 2.553 6.194 1.00 0.00 N ATOM 215 CA CYS A 19 -1.990 2.198 7.152 1.00 0.00 C ATOM 216 C CYS A 19 -1.699 3.363 8.095 1.00 0.00 C ATOM 217 O CYS A 19 -0.761 3.313 8.888 1.00 0.00 O ATOM 218 CB CYS A 19 -0.711 1.789 6.419 1.00 0.00 C ATOM 219 SG CYS A 19 -0.996 0.752 4.948 1.00 0.00 S ATOM 0 H CYS A 19 -2.717 3.159 5.436 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.347 1.355 7.743 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.174 2.689 6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.065 1.249 7.111 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.199 1.513 3.914 1.00 0.00 H new ATOM 224 N GLY A 20 -2.512 4.411 8.001 1.00 0.00 N ATOM 225 CA GLY A 20 -2.326 5.572 8.850 1.00 0.00 C ATOM 226 C GLY A 20 -0.911 6.112 8.792 1.00 0.00 C ATOM 227 O GLY A 20 -0.460 6.792 9.714 1.00 0.00 O ATOM 0 H GLY A 20 -3.296 4.476 7.352 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.023 6.354 8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.569 5.308 9.879 1.00 0.00 H new ATOM 231 N VAL A 21 -0.208 5.809 7.706 1.00 0.00 N ATOM 232 CA VAL A 21 1.165 6.268 7.531 1.00 0.00 C ATOM 233 C VAL A 21 1.236 7.422 6.538 1.00 0.00 C ATOM 234 O VAL A 21 0.975 7.249 5.347 1.00 0.00 O ATOM 235 CB VAL A 21 2.080 5.129 7.043 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.507 5.626 6.872 1.00 0.00 C ATOM 237 CG2 VAL A 21 2.028 3.954 8.008 1.00 0.00 C ATOM 0 H VAL A 21 -0.566 5.247 6.934 1.00 0.00 H new ATOM 0 HA VAL A 21 1.511 6.610 8.507 1.00 0.00 H new ATOM 0 HB VAL A 21 1.721 4.789 6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.138 4.807 6.527 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.526 6.433 6.139 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.881 5.995 7.827 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.680 3.158 7.648 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.361 4.278 8.994 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.005 3.583 8.074 1.00 0.00 H new ATOM 247 N LYS A 22 1.592 8.602 7.035 1.00 0.00 N ATOM 248 CA LYS A 22 1.700 9.787 6.192 1.00 0.00 C ATOM 249 C LYS A 22 3.099 9.906 5.597 1.00 0.00 C ATOM 250 O LYS A 22 4.045 10.298 6.282 1.00 0.00 O ATOM 251 CB LYS A 22 1.370 11.044 7.000 1.00 0.00 C ATOM 252 CG LYS A 22 1.372 12.317 6.172 1.00 0.00 C ATOM 253 CD LYS A 22 1.231 13.552 7.047 1.00 0.00 C ATOM 254 CE LYS A 22 1.035 14.808 6.211 1.00 0.00 C ATOM 255 NZ LYS A 22 0.520 15.942 7.027 1.00 0.00 N ATOM 0 H LYS A 22 1.811 8.763 8.018 1.00 0.00 H new ATOM 0 HA LYS A 22 0.984 9.688 5.376 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.390 10.922 7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.093 11.146 7.809 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.298 12.379 5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.554 12.285 5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.384 13.427 7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.120 13.662 7.669 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.983 15.091 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.338 14.599 5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.400 16.779 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.397 15.682 7.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.197 16.159 7.787 1.00 0.00 H new ATOM 269 N TYR A 23 3.224 9.566 4.319 1.00 0.00 N ATOM 270 CA TYR A 23 4.509 9.634 3.632 1.00 0.00 C ATOM 271 C TYR A 23 5.123 11.025 3.762 1.00 0.00 C ATOM 272 O TYR A 23 4.411 12.020 3.894 1.00 0.00 O ATOM 273 CB TYR A 23 4.340 9.275 2.155 1.00 0.00 C ATOM 274 CG TYR A 23 3.321 8.185 1.909 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.251 7.073 2.739 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.430 8.267 0.847 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.322 6.075 2.519 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.497 7.274 0.619 1.00 0.00 C ATOM 279 CZ TYR A 23 1.447 6.180 1.457 1.00 0.00 C ATOM 280 OH TYR A 23 0.520 5.188 1.233 1.00 0.00 O ATOM 0 H TYR A 23 2.452 9.241 3.738 1.00 0.00 H new ATOM 0 HA TYR A 23 5.181 8.915 4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.044 10.168 1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.303 8.958 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.935 6.988 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.467 9.122 0.188 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.281 5.217 3.174 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.811 7.354 -0.211 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.379 5.578 1.219 1.00 0.00 H new ATOM 290 N SER A 24 6.450 11.084 3.722 1.00 0.00 N ATOM 291 CA SER A 24 7.163 12.351 3.838 1.00 0.00 C ATOM 292 C SER A 24 7.324 13.011 2.472 1.00 0.00 C ATOM 293 O SER A 24 7.256 12.347 1.438 1.00 0.00 O ATOM 294 CB SER A 24 8.535 12.132 4.477 1.00 0.00 C ATOM 295 OG SER A 24 9.230 11.072 3.843 1.00 0.00 O ATOM 0 H SER A 24 7.053 10.269 3.610 1.00 0.00 H new ATOM 0 HA SER A 24 6.576 13.013 4.475 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.122 13.048 4.409 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.414 11.909 5.537 1.00 0.00 H new ATOM 0 HG SER A 24 10.105 10.953 4.269 1.00 0.00 H new ATOM 301 N ALA A 25 7.539 14.322 2.477 1.00 0.00 N ATOM 302 CA ALA A 25 7.713 15.072 1.239 1.00 0.00 C ATOM 303 C ALA A 25 8.426 14.233 0.184 1.00 0.00 C ATOM 304 O ALA A 25 7.998 14.175 -0.969 1.00 0.00 O ATOM 305 CB ALA A 25 8.484 16.357 1.504 1.00 0.00 C ATOM 0 H ALA A 25 7.597 14.887 3.324 1.00 0.00 H new ATOM 0 HA ALA A 25 6.725 15.327 0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.607 16.907 0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.934 16.971 2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.465 16.115 1.914 1.00 0.00 H new ATOM 311 N ARG A 26 9.515 13.586 0.586 1.00 0.00 N ATOM 312 CA ARG A 26 10.288 12.752 -0.326 1.00 0.00 C ATOM 313 C ARG A 26 9.540 11.461 -0.648 1.00 0.00 C ATOM 314 O ARG A 26 9.094 11.255 -1.778 1.00 0.00 O ATOM 315 CB ARG A 26 11.653 12.424 0.282 1.00 0.00 C ATOM 316 CG ARG A 26 12.629 11.810 -0.709 1.00 0.00 C ATOM 317 CD ARG A 26 13.228 12.863 -1.627 1.00 0.00 C ATOM 318 NE ARG A 26 14.159 13.739 -0.922 1.00 0.00 N ATOM 319 CZ ARG A 26 14.553 14.919 -1.386 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.099 15.363 -2.550 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.404 15.659 -0.686 1.00 0.00 N ATOM 0 H ARG A 26 9.882 13.623 1.537 1.00 0.00 H new ATOM 0 HA ARG A 26 10.434 13.308 -1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.088 13.336 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.514 11.736 1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.427 11.301 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.117 11.055 -1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.746 12.373 -2.452 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.428 13.461 -2.063 1.00 0.00 H new ATOM 0 HE ARG A 26 14.527 13.427 -0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.445 14.798 -3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.404 16.270 -2.904 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.756 15.321 0.210 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.706 16.565 -1.044 1.00 0.00 H new ATOM 335 N LEU A 27 9.407 10.595 0.350 1.00 0.00 N ATOM 336 CA LEU A 27 8.714 9.324 0.174 1.00 0.00 C ATOM 337 C LEU A 27 7.556 9.467 -0.809 1.00 0.00 C ATOM 338 O LEU A 27 6.906 10.511 -0.870 1.00 0.00 O ATOM 339 CB LEU A 27 8.196 8.811 1.519 1.00 0.00 C ATOM 340 CG LEU A 27 7.624 7.394 1.522 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.680 6.390 1.085 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.086 7.038 2.900 1.00 0.00 C ATOM 0 H LEU A 27 9.770 10.750 1.290 1.00 0.00 H new ATOM 0 HA LEU A 27 9.425 8.604 -0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.012 8.853 2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.423 9.494 1.872 1.00 0.00 H new ATOM 0 HG LEU A 27 6.799 7.356 0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.254 5.387 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.018 6.632 0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.526 6.430 1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.683 6.025 2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.892 7.095 3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.297 7.738 3.175 1.00 0.00 H new ATOM 354 N SER A 28 7.301 8.411 -1.574 1.00 0.00 N ATOM 355 CA SER A 28 6.222 8.419 -2.554 1.00 0.00 C ATOM 356 C SER A 28 5.277 7.242 -2.332 1.00 0.00 C ATOM 357 O SER A 28 5.700 6.161 -1.922 1.00 0.00 O ATOM 358 CB SER A 28 6.793 8.368 -3.973 1.00 0.00 C ATOM 359 OG SER A 28 7.776 9.371 -4.163 1.00 0.00 O ATOM 0 H SER A 28 7.827 7.538 -1.534 1.00 0.00 H new ATOM 0 HA SER A 28 5.658 9.344 -2.429 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.230 7.387 -4.158 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.989 8.500 -4.697 1.00 0.00 H new ATOM 0 HG SER A 28 8.127 9.317 -5.077 1.00 0.00 H new ATOM 365 N ILE A 29 3.995 7.462 -2.605 1.00 0.00 N ATOM 366 CA ILE A 29 2.989 6.420 -2.436 1.00 0.00 C ATOM 367 C ILE A 29 3.538 5.056 -2.838 1.00 0.00 C ATOM 368 O ILE A 29 3.243 4.044 -2.200 1.00 0.00 O ATOM 369 CB ILE A 29 1.726 6.717 -3.266 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.748 5.543 -3.185 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.099 7.004 -4.713 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.188 5.319 -1.797 1.00 0.00 C ATOM 0 H ILE A 29 3.629 8.352 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 29 2.724 6.406 -1.379 1.00 0.00 H new ATOM 0 HB ILE A 29 1.238 7.601 -2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.076 5.718 -3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.254 4.636 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.196 7.212 -5.287 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.762 7.868 -4.753 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.607 6.137 -5.137 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.497 4.472 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.004 5.112 -1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.346 6.212 -1.472 1.00 0.00 H new ATOM 384 N ARG A 30 4.340 5.035 -3.897 1.00 0.00 N ATOM 385 CA ARG A 30 4.931 3.794 -4.384 1.00 0.00 C ATOM 386 C ARG A 30 5.917 3.227 -3.367 1.00 0.00 C ATOM 387 O ARG A 30 5.731 2.122 -2.857 1.00 0.00 O ATOM 388 CB ARG A 30 5.639 4.031 -5.719 1.00 0.00 C ATOM 389 CG ARG A 30 4.693 4.095 -6.907 1.00 0.00 C ATOM 390 CD ARG A 30 5.447 4.323 -8.208 1.00 0.00 C ATOM 391 NE ARG A 30 4.762 3.721 -9.349 1.00 0.00 N ATOM 392 CZ ARG A 30 5.053 4.006 -10.614 1.00 0.00 C ATOM 393 NH1 ARG A 30 6.011 4.878 -10.897 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.386 3.418 -11.598 1.00 0.00 N ATOM 0 H ARG A 30 4.596 5.863 -4.435 1.00 0.00 H new ATOM 0 HA ARG A 30 4.129 3.071 -4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.201 4.963 -5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.362 3.232 -5.884 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.126 3.167 -6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.973 4.899 -6.757 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.562 5.394 -8.378 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.450 3.904 -8.124 1.00 0.00 H new ATOM 0 HE ARG A 30 4.020 3.045 -9.165 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.527 5.332 -10.143 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.232 5.095 -11.869 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.649 2.746 -11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.610 3.638 -12.569 1.00 0.00 H new ATOM 408 N ASP A 31 6.965 3.990 -3.078 1.00 0.00 N ATOM 409 CA ASP A 31 7.981 3.564 -2.121 1.00 0.00 C ATOM 410 C ASP A 31 7.336 2.969 -0.873 1.00 0.00 C ATOM 411 O ASP A 31 7.938 2.146 -0.183 1.00 0.00 O ATOM 412 CB ASP A 31 8.876 4.743 -1.736 1.00 0.00 C ATOM 413 CG ASP A 31 9.697 5.252 -2.904 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.095 5.646 -3.925 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.941 5.257 -2.798 1.00 0.00 O ATOM 0 H ASP A 31 7.134 4.907 -3.492 1.00 0.00 H new ATOM 0 HA ASP A 31 8.591 2.795 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.258 5.553 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.545 4.440 -0.930 1.00 0.00 H new ATOM 420 N HIS A 32 6.109 3.393 -0.588 1.00 0.00 N ATOM 421 CA HIS A 32 5.382 2.903 0.578 1.00 0.00 C ATOM 422 C HIS A 32 4.744 1.547 0.290 1.00 0.00 C ATOM 423 O HIS A 32 5.168 0.524 0.828 1.00 0.00 O ATOM 424 CB HIS A 32 4.308 3.907 0.995 1.00 0.00 C ATOM 425 CG HIS A 32 3.400 3.400 2.073 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.821 3.175 3.367 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.086 3.076 2.045 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.805 2.733 4.087 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.741 2.664 3.308 1.00 0.00 N ATOM 0 H HIS A 32 5.597 4.075 -1.148 1.00 0.00 H new ATOM 0 HA HIS A 32 6.093 2.784 1.395 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.791 4.822 1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.710 4.171 0.122 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.431 3.131 1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.839 2.472 5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.813 2.355 3.598 1.00 0.00 H new ATOM 437 N ILE A 33 3.723 1.548 -0.560 1.00 0.00 N ATOM 438 CA ILE A 33 3.027 0.319 -0.919 1.00 0.00 C ATOM 439 C ILE A 33 4.014 -0.811 -1.195 1.00 0.00 C ATOM 440 O ILE A 33 3.667 -1.988 -1.103 1.00 0.00 O ATOM 441 CB ILE A 33 2.134 0.519 -2.158 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.984 0.907 -3.369 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.077 1.578 -1.884 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.168 1.236 -4.600 1.00 0.00 C ATOM 0 H ILE A 33 3.359 2.386 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 33 2.400 0.051 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 33 1.629 -0.421 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.599 1.769 -3.110 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.665 0.088 -3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.454 1.708 -2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.455 1.263 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.563 2.523 -1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.836 1.502 -5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.573 0.368 -4.885 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.506 2.075 -4.384 1.00 0.00 H new ATOM 456 N PHE A 34 5.246 -0.444 -1.531 1.00 0.00 N ATOM 457 CA PHE A 34 6.284 -1.427 -1.819 1.00 0.00 C ATOM 458 C PHE A 34 7.079 -1.763 -0.561 1.00 0.00 C ATOM 459 O PHE A 34 8.277 -2.041 -0.626 1.00 0.00 O ATOM 460 CB PHE A 34 7.225 -0.902 -2.906 1.00 0.00 C ATOM 461 CG PHE A 34 6.743 -1.178 -4.301 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.941 -2.420 -4.884 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.090 -0.197 -5.030 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.499 -2.676 -6.168 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.644 -0.448 -6.314 1.00 0.00 C ATOM 466 CZ PHE A 34 5.849 -1.689 -6.884 1.00 0.00 C ATOM 0 H PHE A 34 5.550 0.526 -1.611 1.00 0.00 H new ATOM 0 HA PHE A 34 5.800 -2.336 -2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.349 0.173 -2.779 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.208 -1.354 -2.774 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.446 -3.196 -4.329 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.928 0.776 -4.590 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.662 -3.647 -6.612 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.136 0.325 -6.871 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.502 -1.888 -7.887 1.00 0.00 H new ATOM 476 N SER A 35 6.404 -1.734 0.584 1.00 0.00 N ATOM 477 CA SER A 35 7.047 -2.031 1.858 1.00 0.00 C ATOM 478 C SER A 35 6.189 -2.976 2.693 1.00 0.00 C ATOM 479 O SER A 35 4.993 -2.750 2.876 1.00 0.00 O ATOM 480 CB SER A 35 7.307 -0.739 2.636 1.00 0.00 C ATOM 481 OG SER A 35 8.272 0.065 1.981 1.00 0.00 O ATOM 0 H SER A 35 5.412 -1.508 0.655 1.00 0.00 H new ATOM 0 HA SER A 35 7.999 -2.520 1.650 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.376 -0.181 2.743 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.652 -0.979 3.642 1.00 0.00 H new ATOM 0 HG SER A 35 7.825 0.651 1.334 1.00 0.00 H new ATOM 487 N LYS A 36 6.809 -4.038 3.197 1.00 0.00 N ATOM 488 CA LYS A 36 6.104 -5.019 4.014 1.00 0.00 C ATOM 489 C LYS A 36 5.033 -4.348 4.867 1.00 0.00 C ATOM 490 O LYS A 36 3.876 -4.768 4.869 1.00 0.00 O ATOM 491 CB LYS A 36 7.091 -5.769 4.912 1.00 0.00 C ATOM 492 CG LYS A 36 6.660 -7.188 5.238 1.00 0.00 C ATOM 493 CD LYS A 36 5.755 -7.228 6.459 1.00 0.00 C ATOM 494 CE LYS A 36 5.515 -8.655 6.927 1.00 0.00 C ATOM 495 NZ LYS A 36 6.728 -9.244 7.558 1.00 0.00 N ATOM 0 H LYS A 36 7.798 -4.241 3.054 1.00 0.00 H new ATOM 0 HA LYS A 36 5.618 -5.730 3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.065 -5.797 4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.217 -5.214 5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.138 -7.617 4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.541 -7.805 5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.205 -6.650 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.801 -6.756 6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.691 -8.669 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.212 -9.269 6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.470 -10.120 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.432 -9.458 6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.130 -8.566 8.236 1.00 0.00 H new ATOM 509 N GLN A 37 5.426 -3.304 5.590 1.00 0.00 N ATOM 510 CA GLN A 37 4.498 -2.576 6.446 1.00 0.00 C ATOM 511 C GLN A 37 3.133 -2.440 5.779 1.00 0.00 C ATOM 512 O GLN A 37 2.110 -2.812 6.353 1.00 0.00 O ATOM 513 CB GLN A 37 5.057 -1.191 6.778 1.00 0.00 C ATOM 514 CG GLN A 37 6.398 -1.232 7.493 1.00 0.00 C ATOM 515 CD GLN A 37 7.571 -1.216 6.533 1.00 0.00 C ATOM 516 OE1 GLN A 37 8.366 -2.156 6.490 1.00 0.00 O ATOM 517 NE2 GLN A 37 7.686 -0.146 5.755 1.00 0.00 N ATOM 0 H GLN A 37 6.380 -2.944 5.600 1.00 0.00 H new ATOM 0 HA GLN A 37 4.375 -3.142 7.370 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.164 -0.621 5.855 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.339 -0.658 7.401 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.473 -0.378 8.166 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.450 -2.130 8.109 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.005 0.610 5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.456 -0.080 5.089 1.00 0.00 H new ATOM 526 N HIS A 38 3.126 -1.903 4.562 1.00 0.00 N ATOM 527 CA HIS A 38 1.886 -1.718 3.816 1.00 0.00 C ATOM 528 C HIS A 38 1.380 -3.048 3.266 1.00 0.00 C ATOM 529 O HIS A 38 0.175 -3.304 3.248 1.00 0.00 O ATOM 530 CB HIS A 38 2.099 -0.727 2.672 1.00 0.00 C ATOM 531 CG HIS A 38 0.962 -0.684 1.697 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.025 0.327 1.677 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.616 -1.536 0.704 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.850 0.095 0.715 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.514 -1.029 0.109 1.00 0.00 N ATOM 0 H HIS A 38 3.964 -1.589 4.073 1.00 0.00 H new ATOM 0 HA HIS A 38 1.136 -1.318 4.498 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.248 0.269 3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.013 -0.990 2.140 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.010 1.129 2.307 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.132 -2.445 0.430 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.696 0.718 0.466 1.00 0.00 H new ATOM 543 N ILE A 39 2.306 -3.888 2.817 1.00 0.00 N ATOM 544 CA ILE A 39 1.952 -5.191 2.267 1.00 0.00 C ATOM 545 C ILE A 39 1.018 -5.948 3.204 1.00 0.00 C ATOM 546 O ILE A 39 -0.086 -6.334 2.819 1.00 0.00 O ATOM 547 CB ILE A 39 3.204 -6.049 2.004 1.00 0.00 C ATOM 548 CG1 ILE A 39 4.163 -5.317 1.063 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.808 -7.397 1.421 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.590 -5.077 -0.317 1.00 0.00 C ATOM 0 H ILE A 39 3.307 -3.690 2.823 1.00 0.00 H new ATOM 0 HA ILE A 39 1.442 -5.007 1.321 1.00 0.00 H new ATOM 0 HB ILE A 39 3.715 -6.220 2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.434 -4.359 1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.081 -5.897 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.703 -7.992 1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.159 -7.921 2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.277 -7.245 0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.324 -4.554 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.345 -6.033 -0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.688 -4.471 -0.236 1.00 0.00 H new ATOM 562 N SER A 40 1.467 -6.156 4.438 1.00 0.00 N ATOM 563 CA SER A 40 0.672 -6.870 5.431 1.00 0.00 C ATOM 564 C SER A 40 -0.734 -6.285 5.523 1.00 0.00 C ATOM 565 O SER A 40 -1.727 -7.001 5.394 1.00 0.00 O ATOM 566 CB SER A 40 1.353 -6.809 6.800 1.00 0.00 C ATOM 567 OG SER A 40 2.234 -7.904 6.980 1.00 0.00 O ATOM 0 H SER A 40 2.377 -5.840 4.774 1.00 0.00 H new ATOM 0 HA SER A 40 0.594 -7.911 5.118 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.906 -5.874 6.893 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.598 -6.813 7.586 1.00 0.00 H new ATOM 0 HG SER A 40 2.658 -7.841 7.861 1.00 0.00 H new ATOM 573 N LYS A 41 -0.810 -4.977 5.748 1.00 0.00 N ATOM 574 CA LYS A 41 -2.093 -4.293 5.857 1.00 0.00 C ATOM 575 C LYS A 41 -2.993 -4.632 4.673 1.00 0.00 C ATOM 576 O LYS A 41 -4.190 -4.865 4.837 1.00 0.00 O ATOM 577 CB LYS A 41 -1.882 -2.779 5.934 1.00 0.00 C ATOM 578 CG LYS A 41 -3.082 -2.025 6.480 1.00 0.00 C ATOM 579 CD LYS A 41 -3.221 -2.211 7.982 1.00 0.00 C ATOM 580 CE LYS A 41 -2.204 -1.375 8.744 1.00 0.00 C ATOM 581 NZ LYS A 41 -1.837 -1.999 10.045 1.00 0.00 N ATOM 0 H LYS A 41 0.002 -4.370 5.858 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.581 -4.633 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.017 -2.573 6.564 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.649 -2.402 4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.981 -0.964 6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.988 -2.373 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.228 -1.933 8.292 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.090 -3.264 8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.308 -1.250 8.136 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.611 -0.380 8.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.142 -1.399 10.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.687 -2.096 10.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.425 -2.939 9.875 1.00 0.00 H new ATOM 595 N VAL A 42 -2.408 -4.659 3.479 1.00 0.00 N ATOM 596 CA VAL A 42 -3.156 -4.972 2.268 1.00 0.00 C ATOM 597 C VAL A 42 -3.721 -6.387 2.321 1.00 0.00 C ATOM 598 O VAL A 42 -4.862 -6.625 1.926 1.00 0.00 O ATOM 599 CB VAL A 42 -2.276 -4.829 1.012 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.080 -5.138 -0.242 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.674 -3.434 0.939 1.00 0.00 C ATOM 0 H VAL A 42 -1.418 -4.468 3.325 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.978 -4.258 2.210 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.460 -5.549 1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.441 -5.032 -1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.458 -6.159 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.918 -4.445 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.055 -3.351 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.474 -2.694 0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.061 -3.256 1.822 1.00 0.00 H new