USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 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 -129:sc= 1.6 USER MOD Set 1.2: A 19 CYS SG : rot 172:sc= 0.85 USER MOD Set 1.3: A 23 TYR OH : rot 4:sc= -2.31! USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.16 K(o=-7.5,f=-8.3) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -5.5! C(o=-7.5!,f=-8.2!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 91:sc= 0.236 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= -0.0344 (180deg=-0.281) USER MOD Single : A 37 GLN : amide:sc= -0.879 K(o=-0.88,f=-3.9!) 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 0.497 13.394 0.842 1.00 0.00 N ATOM 143 CA PRO A 14 1.026 12.035 0.690 1.00 0.00 C ATOM 144 C PRO A 14 0.865 11.204 1.958 1.00 0.00 C ATOM 145 O PRO A 14 1.723 11.229 2.840 1.00 0.00 O ATOM 146 CB PRO A 14 2.509 12.264 0.386 1.00 0.00 C ATOM 147 CG PRO A 14 2.819 13.589 0.992 1.00 0.00 C ATOM 148 CD PRO A 14 1.564 14.408 0.864 1.00 0.00 C ATOM 0 HA PRO A 14 0.499 11.477 -0.084 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.128 11.477 0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.698 12.266 -0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.110 13.482 2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.652 14.068 0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.447 15.097 1.700 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.567 15.008 -0.046 1.00 0.00 H new ATOM 156 N GLU A 15 -0.240 10.470 2.043 1.00 0.00 N ATOM 157 CA GLU A 15 -0.513 9.632 3.205 1.00 0.00 C ATOM 158 C GLU A 15 -1.205 8.336 2.791 1.00 0.00 C ATOM 159 O GLU A 15 -1.635 8.187 1.647 1.00 0.00 O ATOM 160 CB GLU A 15 -1.380 10.387 4.213 1.00 0.00 C ATOM 161 CG GLU A 15 -2.837 10.504 3.796 1.00 0.00 C ATOM 162 CD GLU A 15 -3.497 11.760 4.331 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.839 11.784 5.532 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.673 12.718 3.549 1.00 0.00 O ATOM 0 H GLU A 15 -0.960 10.439 1.322 1.00 0.00 H new ATOM 0 HA GLU A 15 0.439 9.381 3.672 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.326 9.881 5.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.970 11.387 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.901 10.499 2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.384 9.631 4.151 1.00 0.00 H new ATOM 171 N CYS A 16 -1.308 7.402 3.730 1.00 0.00 N ATOM 172 CA CYS A 16 -1.946 6.118 3.465 1.00 0.00 C ATOM 173 C CYS A 16 -3.120 5.888 4.413 1.00 0.00 C ATOM 174 O CYS A 16 -3.018 5.120 5.371 1.00 0.00 O ATOM 175 CB CYS A 16 -0.932 4.982 3.605 1.00 0.00 C ATOM 176 SG CYS A 16 -1.272 3.545 2.539 1.00 0.00 S ATOM 0 H CYS A 16 -0.958 7.510 4.682 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.325 6.133 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.061 5.366 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.912 4.653 4.644 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.259 2.460 3.256 1.00 0.00 H new ATOM 181 N THR A 17 -4.235 6.558 4.140 1.00 0.00 N ATOM 182 CA THR A 17 -5.427 6.428 4.968 1.00 0.00 C ATOM 183 C THR A 17 -5.723 4.966 5.280 1.00 0.00 C ATOM 184 O THR A 17 -6.422 4.655 6.246 1.00 0.00 O ATOM 185 CB THR A 17 -6.657 7.054 4.284 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.824 6.843 5.087 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.871 6.456 2.902 1.00 0.00 C ATOM 0 H THR A 17 -4.337 7.197 3.351 1.00 0.00 H new ATOM 0 HA THR A 17 -5.226 6.961 5.897 1.00 0.00 H new ATOM 0 HB THR A 17 -6.480 8.124 4.175 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.601 7.245 4.646 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.745 6.914 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.993 6.644 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.029 5.381 2.991 1.00 0.00 H new ATOM 195 N LEU A 18 -5.186 4.070 4.459 1.00 0.00 N ATOM 196 CA LEU A 18 -5.392 2.639 4.648 1.00 0.00 C ATOM 197 C LEU A 18 -4.537 2.112 5.796 1.00 0.00 C ATOM 198 O LEU A 18 -5.025 1.397 6.671 1.00 0.00 O ATOM 199 CB LEU A 18 -5.061 1.881 3.361 1.00 0.00 C ATOM 200 CG LEU A 18 -4.796 0.383 3.513 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.106 -0.382 3.620 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.968 -0.134 2.345 1.00 0.00 C ATOM 0 H LEU A 18 -4.605 4.310 3.656 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.441 2.479 4.897 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.887 2.014 2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.183 2.341 2.908 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.230 0.225 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.898 -1.447 3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.662 -0.031 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.698 -0.217 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.789 -1.202 2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.507 0.037 1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.014 0.392 2.314 1.00 0.00 H new ATOM 214 N CYS A 19 -3.258 2.472 5.787 1.00 0.00 N ATOM 215 CA CYS A 19 -2.333 2.039 6.827 1.00 0.00 C ATOM 216 C CYS A 19 -2.073 3.162 7.827 1.00 0.00 C ATOM 217 O CYS A 19 -1.238 3.032 8.720 1.00 0.00 O ATOM 218 CB CYS A 19 -1.013 1.578 6.207 1.00 0.00 C ATOM 219 SG CYS A 19 -1.206 0.665 4.642 1.00 0.00 S ATOM 0 H CYS A 19 -2.838 3.063 5.070 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.789 1.203 7.357 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.382 2.449 6.032 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.489 0.944 6.923 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.037 0.467 4.108 1.00 0.00 H new ATOM 224 N GLY A 20 -2.796 4.267 7.668 1.00 0.00 N ATOM 225 CA GLY A 20 -2.630 5.397 8.563 1.00 0.00 C ATOM 226 C GLY A 20 -1.183 5.834 8.683 1.00 0.00 C ATOM 227 O GLY A 20 -0.779 6.396 9.701 1.00 0.00 O ATOM 0 H GLY A 20 -3.493 4.399 6.935 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.230 6.233 8.203 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.010 5.134 9.550 1.00 0.00 H new ATOM 231 N VAL A 21 -0.399 5.572 7.641 1.00 0.00 N ATOM 232 CA VAL A 21 1.011 5.941 7.634 1.00 0.00 C ATOM 233 C VAL A 21 1.261 7.142 6.728 1.00 0.00 C ATOM 234 O VAL A 21 1.591 6.988 5.552 1.00 0.00 O ATOM 235 CB VAL A 21 1.896 4.769 7.170 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.364 5.167 7.189 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.655 3.544 8.040 1.00 0.00 C ATOM 0 H VAL A 21 -0.717 5.106 6.791 1.00 0.00 H new ATOM 0 HA VAL A 21 1.274 6.202 8.659 1.00 0.00 H new ATOM 0 HB VAL A 21 1.627 4.517 6.144 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.973 4.326 6.858 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.520 6.014 6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.652 5.447 8.202 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.288 2.725 7.699 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.895 3.781 9.076 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.609 3.247 7.969 1.00 0.00 H new ATOM 247 N LYS A 22 1.101 8.338 7.283 1.00 0.00 N ATOM 248 CA LYS A 22 1.310 9.567 6.526 1.00 0.00 C ATOM 249 C LYS A 22 2.763 9.690 6.079 1.00 0.00 C ATOM 250 O LYS A 22 3.647 9.985 6.883 1.00 0.00 O ATOM 251 CB LYS A 22 0.921 10.783 7.371 1.00 0.00 C ATOM 252 CG LYS A 22 0.977 12.096 6.609 1.00 0.00 C ATOM 253 CD LYS A 22 0.636 13.275 7.505 1.00 0.00 C ATOM 254 CE LYS A 22 -0.859 13.556 7.512 1.00 0.00 C ATOM 255 NZ LYS A 22 -1.290 14.294 6.294 1.00 0.00 N ATOM 0 H LYS A 22 0.827 8.483 8.255 1.00 0.00 H new ATOM 0 HA LYS A 22 0.677 9.530 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.088 10.639 7.757 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.586 10.844 8.233 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.974 12.232 6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.281 12.061 5.771 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.974 13.071 8.521 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.172 14.160 7.163 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.405 12.615 7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.115 14.137 8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.315 14.466 6.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.788 15.203 6.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.069 13.729 5.449 1.00 0.00 H new ATOM 269 N TYR A 23 3.002 9.463 4.792 1.00 0.00 N ATOM 270 CA TYR A 23 4.348 9.548 4.238 1.00 0.00 C ATOM 271 C TYR A 23 4.969 10.912 4.522 1.00 0.00 C ATOM 272 O TYR A 23 4.276 11.855 4.905 1.00 0.00 O ATOM 273 CB TYR A 23 4.319 9.291 2.731 1.00 0.00 C ATOM 274 CG TYR A 23 3.254 8.306 2.304 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.161 7.054 2.900 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.343 8.626 1.306 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.190 6.150 2.513 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.368 7.729 0.914 1.00 0.00 C ATOM 279 CZ TYR A 23 1.296 6.492 1.521 1.00 0.00 C ATOM 280 OH TYR A 23 0.327 5.595 1.132 1.00 0.00 O ATOM 0 H TYR A 23 2.281 9.219 4.113 1.00 0.00 H new ATOM 0 HA TYR A 23 4.960 8.784 4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.156 10.236 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.294 8.918 2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.859 6.783 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.398 9.593 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.132 5.181 2.985 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.666 7.994 0.137 1.00 0.00 H new ATOM 0 HH TYR A 23 0.374 4.797 1.698 1.00 0.00 H new ATOM 290 N SER A 24 6.281 11.009 4.330 1.00 0.00 N ATOM 291 CA SER A 24 6.998 12.256 4.568 1.00 0.00 C ATOM 292 C SER A 24 7.297 12.970 3.253 1.00 0.00 C ATOM 293 O SER A 24 7.350 12.346 2.193 1.00 0.00 O ATOM 294 CB SER A 24 8.301 11.985 5.322 1.00 0.00 C ATOM 295 OG SER A 24 8.947 10.826 4.823 1.00 0.00 O ATOM 0 H SER A 24 6.869 10.239 4.010 1.00 0.00 H new ATOM 0 HA SER A 24 6.363 12.901 5.176 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.965 12.844 5.228 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.091 11.859 6.384 1.00 0.00 H new ATOM 0 HG SER A 24 9.778 10.675 5.320 1.00 0.00 H new ATOM 301 N ALA A 25 7.493 14.282 3.330 1.00 0.00 N ATOM 302 CA ALA A 25 7.789 15.081 2.147 1.00 0.00 C ATOM 303 C ALA A 25 8.705 14.327 1.190 1.00 0.00 C ATOM 304 O ALA A 25 8.630 14.505 -0.026 1.00 0.00 O ATOM 305 CB ALA A 25 8.419 16.406 2.550 1.00 0.00 C ATOM 0 H ALA A 25 7.452 14.814 4.199 1.00 0.00 H new ATOM 0 HA ALA A 25 6.851 15.280 1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.635 16.993 1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.729 16.958 3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.345 16.218 3.093 1.00 0.00 H new ATOM 311 N ARG A 26 9.570 13.485 1.747 1.00 0.00 N ATOM 312 CA ARG A 26 10.502 12.704 0.942 1.00 0.00 C ATOM 313 C ARG A 26 9.839 11.433 0.422 1.00 0.00 C ATOM 314 O ARG A 26 9.683 11.250 -0.787 1.00 0.00 O ATOM 315 CB ARG A 26 11.742 12.347 1.763 1.00 0.00 C ATOM 316 CG ARG A 26 12.795 11.582 0.976 1.00 0.00 C ATOM 317 CD ARG A 26 14.016 11.277 1.829 1.00 0.00 C ATOM 318 NE ARG A 26 14.346 12.381 2.727 1.00 0.00 N ATOM 319 CZ ARG A 26 13.802 12.539 3.928 1.00 0.00 C ATOM 320 NH1 ARG A 26 12.906 11.669 4.374 1.00 0.00 N ATOM 321 NH2 ARG A 26 14.154 13.569 4.687 1.00 0.00 N ATOM 0 H ARG A 26 9.645 13.326 2.752 1.00 0.00 H new ATOM 0 HA ARG A 26 10.803 13.311 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.186 13.263 2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.438 11.750 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.368 10.651 0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.095 12.165 0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.833 10.376 2.414 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.868 11.069 1.181 1.00 0.00 H new ATOM 0 HE ARG A 26 15.032 13.068 2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.633 10.876 3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.490 11.793 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.843 14.240 4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.735 13.689 5.609 1.00 0.00 H new ATOM 335 N LEU A 27 9.451 10.555 1.341 1.00 0.00 N ATOM 336 CA LEU A 27 8.805 9.300 0.975 1.00 0.00 C ATOM 337 C LEU A 27 7.808 9.510 -0.159 1.00 0.00 C ATOM 338 O LEU A 27 7.390 10.636 -0.431 1.00 0.00 O ATOM 339 CB LEU A 27 8.095 8.697 2.189 1.00 0.00 C ATOM 340 CG LEU A 27 7.600 7.259 2.031 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.762 6.324 1.732 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.859 6.809 3.281 1.00 0.00 C ATOM 0 H LEU A 27 9.573 10.690 2.345 1.00 0.00 H new ATOM 0 HA LEU A 27 9.576 8.610 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.776 8.734 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.242 9.329 2.437 1.00 0.00 H new ATOM 0 HG LEU A 27 6.907 7.224 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.390 5.305 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.249 6.633 0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.480 6.362 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.514 5.783 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.529 6.860 4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.002 7.461 3.451 1.00 0.00 H new ATOM 354 N SER A 28 7.429 8.419 -0.817 1.00 0.00 N ATOM 355 CA SER A 28 6.481 8.485 -1.923 1.00 0.00 C ATOM 356 C SER A 28 5.476 7.339 -1.846 1.00 0.00 C ATOM 357 O SER A 28 5.818 6.225 -1.449 1.00 0.00 O ATOM 358 CB SER A 28 7.222 8.439 -3.261 1.00 0.00 C ATOM 359 OG SER A 28 8.268 9.394 -3.297 1.00 0.00 O ATOM 0 H SER A 28 7.764 7.479 -0.604 1.00 0.00 H new ATOM 0 HA SER A 28 5.938 9.427 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.631 7.441 -3.420 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.522 8.630 -4.075 1.00 0.00 H new ATOM 0 HG SER A 28 8.727 9.344 -4.161 1.00 0.00 H new ATOM 365 N ILE A 29 4.236 7.622 -2.230 1.00 0.00 N ATOM 366 CA ILE A 29 3.181 6.616 -2.205 1.00 0.00 C ATOM 367 C ILE A 29 3.708 5.256 -2.653 1.00 0.00 C ATOM 368 O ILE A 29 3.363 4.225 -2.075 1.00 0.00 O ATOM 369 CB ILE A 29 1.999 7.018 -3.107 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.918 5.935 -3.080 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.477 7.261 -4.530 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.039 5.989 -1.850 1.00 0.00 C ATOM 0 H ILE A 29 3.937 8.539 -2.562 1.00 0.00 H new ATOM 0 HA ILE A 29 2.834 6.547 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 29 1.569 7.944 -2.726 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.293 6.034 -3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.394 4.956 -3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.630 7.544 -5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.215 8.063 -4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.929 6.350 -4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.704 5.193 -1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.652 5.859 -0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.466 6.954 -1.806 1.00 0.00 H new ATOM 384 N ARG A 30 4.546 5.263 -3.684 1.00 0.00 N ATOM 385 CA ARG A 30 5.122 4.030 -4.208 1.00 0.00 C ATOM 386 C ARG A 30 6.022 3.366 -3.171 1.00 0.00 C ATOM 387 O ARG A 30 5.684 2.316 -2.623 1.00 0.00 O ATOM 388 CB ARG A 30 5.919 4.317 -5.482 1.00 0.00 C ATOM 389 CG ARG A 30 5.058 4.412 -6.731 1.00 0.00 C ATOM 390 CD ARG A 30 5.892 4.746 -7.958 1.00 0.00 C ATOM 391 NE ARG A 30 5.123 4.619 -9.194 1.00 0.00 N ATOM 392 CZ ARG A 30 4.180 5.479 -9.564 1.00 0.00 C ATOM 393 NH1 ARG A 30 3.891 6.522 -8.798 1.00 0.00 N ATOM 394 NH2 ARG A 30 3.524 5.295 -10.702 1.00 0.00 N ATOM 0 H ARG A 30 4.841 6.108 -4.173 1.00 0.00 H new ATOM 0 HA ARG A 30 4.305 3.348 -4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.465 5.252 -5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.661 3.531 -5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.539 3.467 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.294 5.176 -6.590 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.273 5.763 -7.871 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.757 4.084 -8.000 1.00 0.00 H new ATOM 0 HE ARG A 30 5.321 3.827 -9.806 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.393 6.666 -7.922 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.167 7.180 -9.085 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.743 4.493 -11.293 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.800 5.955 -10.986 1.00 0.00 H new ATOM 408 N ASP A 31 7.168 3.983 -2.907 1.00 0.00 N ATOM 409 CA ASP A 31 8.117 3.452 -1.935 1.00 0.00 C ATOM 410 C ASP A 31 7.388 2.776 -0.778 1.00 0.00 C ATOM 411 O ASP A 31 7.833 1.748 -0.266 1.00 0.00 O ATOM 412 CB ASP A 31 9.015 4.570 -1.405 1.00 0.00 C ATOM 413 CG ASP A 31 10.087 4.973 -2.399 1.00 0.00 C ATOM 414 OD1 ASP A 31 11.012 4.167 -2.633 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.999 6.093 -2.943 1.00 0.00 O ATOM 0 H ASP A 31 7.463 4.852 -3.353 1.00 0.00 H new ATOM 0 HA ASP A 31 8.735 2.707 -2.436 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.403 5.439 -1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.487 4.244 -0.478 1.00 0.00 H new ATOM 420 N HIS A 32 6.266 3.360 -0.370 1.00 0.00 N ATOM 421 CA HIS A 32 5.475 2.814 0.727 1.00 0.00 C ATOM 422 C HIS A 32 4.864 1.470 0.341 1.00 0.00 C ATOM 423 O HIS A 32 5.262 0.425 0.856 1.00 0.00 O ATOM 424 CB HIS A 32 4.371 3.794 1.126 1.00 0.00 C ATOM 425 CG HIS A 32 3.447 3.260 2.177 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.853 2.984 3.466 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.130 2.954 2.125 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.826 2.530 4.161 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.768 2.502 3.370 1.00 0.00 N ATOM 0 H HIS A 32 5.884 4.211 -0.782 1.00 0.00 H new ATOM 0 HA HIS A 32 6.138 2.660 1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.828 4.715 1.489 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.790 4.054 0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.484 3.048 1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.847 2.232 5.199 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.834 2.194 3.640 1.00 0.00 H new ATOM 437 N ILE A 33 3.895 1.506 -0.568 1.00 0.00 N ATOM 438 CA ILE A 33 3.230 0.292 -1.023 1.00 0.00 C ATOM 439 C ILE A 33 4.244 -0.767 -1.441 1.00 0.00 C ATOM 440 O ILE A 33 3.942 -1.960 -1.457 1.00 0.00 O ATOM 441 CB ILE A 33 2.285 0.577 -2.206 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.081 1.080 -3.412 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.224 1.590 -1.804 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.236 1.286 -4.650 1.00 0.00 C ATOM 0 H ILE A 33 3.553 2.363 -1.003 1.00 0.00 H new ATOM 0 HA ILE A 33 2.645 -0.081 -0.182 1.00 0.00 H new ATOM 0 HB ILE A 33 1.785 -0.351 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.564 2.021 -3.151 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.874 0.366 -3.637 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.564 1.781 -2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.641 1.196 -0.971 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.705 2.520 -1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.866 1.643 -5.465 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.773 0.341 -4.936 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.459 2.022 -4.442 1.00 0.00 H new ATOM 456 N PHE A 34 5.451 -0.323 -1.777 1.00 0.00 N ATOM 457 CA PHE A 34 6.512 -1.232 -2.194 1.00 0.00 C ATOM 458 C PHE A 34 7.306 -1.730 -0.990 1.00 0.00 C ATOM 459 O PHE A 34 8.484 -2.066 -1.106 1.00 0.00 O ATOM 460 CB PHE A 34 7.448 -0.537 -3.184 1.00 0.00 C ATOM 461 CG PHE A 34 6.980 -0.618 -4.609 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.338 -1.691 -5.410 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.182 0.378 -5.148 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.910 -1.768 -6.722 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.750 0.307 -6.459 1.00 0.00 C ATOM 466 CZ PHE A 34 6.114 -0.768 -7.247 1.00 0.00 C ATOM 0 H PHE A 34 5.718 0.661 -1.769 1.00 0.00 H new ATOM 0 HA PHE A 34 6.050 -2.090 -2.682 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.549 0.511 -2.902 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.439 -0.984 -3.110 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.959 -2.476 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.894 1.220 -4.536 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.197 -2.609 -7.336 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.129 1.091 -6.867 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.777 -0.827 -8.271 1.00 0.00 H new ATOM 476 N SER A 35 6.651 -1.774 0.166 1.00 0.00 N ATOM 477 CA SER A 35 7.296 -2.227 1.393 1.00 0.00 C ATOM 478 C SER A 35 6.354 -3.107 2.210 1.00 0.00 C ATOM 479 O SER A 35 5.208 -2.738 2.466 1.00 0.00 O ATOM 480 CB SER A 35 7.746 -1.028 2.230 1.00 0.00 C ATOM 481 OG SER A 35 8.907 -0.429 1.681 1.00 0.00 O ATOM 0 H SER A 35 5.675 -1.502 0.279 1.00 0.00 H new ATOM 0 HA SER A 35 8.170 -2.818 1.118 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.943 -0.293 2.279 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.947 -1.349 3.252 1.00 0.00 H new ATOM 0 HG SER A 35 8.645 0.273 1.050 1.00 0.00 H new ATOM 487 N LYS A 36 6.847 -4.272 2.616 1.00 0.00 N ATOM 488 CA LYS A 36 6.052 -5.206 3.404 1.00 0.00 C ATOM 489 C LYS A 36 5.111 -4.460 4.345 1.00 0.00 C ATOM 490 O LYS A 36 3.973 -4.878 4.558 1.00 0.00 O ATOM 491 CB LYS A 36 6.966 -6.132 4.209 1.00 0.00 C ATOM 492 CG LYS A 36 6.343 -7.483 4.519 1.00 0.00 C ATOM 493 CD LYS A 36 5.338 -7.386 5.655 1.00 0.00 C ATOM 494 CE LYS A 36 5.115 -8.736 6.318 1.00 0.00 C ATOM 495 NZ LYS A 36 6.308 -9.179 7.092 1.00 0.00 N ATOM 0 H LYS A 36 7.794 -4.592 2.412 1.00 0.00 H new ATOM 0 HA LYS A 36 5.453 -5.804 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.892 -6.287 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.233 -5.641 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.850 -7.870 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.126 -8.194 4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.693 -6.670 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.391 -7.006 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.253 -8.676 6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.880 -9.480 5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.027 -9.912 7.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.020 -9.567 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.711 -8.368 7.603 1.00 0.00 H new ATOM 509 N GLN A 37 5.593 -3.354 4.903 1.00 0.00 N ATOM 510 CA GLN A 37 4.793 -2.551 5.820 1.00 0.00 C ATOM 511 C GLN A 37 3.379 -2.356 5.282 1.00 0.00 C ATOM 512 O GLN A 37 2.397 -2.604 5.983 1.00 0.00 O ATOM 513 CB GLN A 37 5.455 -1.191 6.050 1.00 0.00 C ATOM 514 CG GLN A 37 6.879 -1.289 6.574 1.00 0.00 C ATOM 515 CD GLN A 37 7.001 -2.224 7.760 1.00 0.00 C ATOM 516 OE1 GLN A 37 6.816 -3.435 7.633 1.00 0.00 O ATOM 517 NE2 GLN A 37 7.314 -1.666 8.924 1.00 0.00 N ATOM 0 H GLN A 37 6.533 -2.994 4.736 1.00 0.00 H new ATOM 0 HA GLN A 37 4.731 -3.083 6.769 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.459 -0.635 5.113 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.855 -0.619 6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.533 -1.636 5.774 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.225 -0.296 6.862 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.459 -0.658 8.984 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.410 -2.245 9.758 1.00 0.00 H new ATOM 526 N HIS A 38 3.282 -1.911 4.033 1.00 0.00 N ATOM 527 CA HIS A 38 1.988 -1.683 3.401 1.00 0.00 C ATOM 528 C HIS A 38 1.293 -3.007 3.092 1.00 0.00 C ATOM 529 O HIS A 38 0.149 -3.225 3.490 1.00 0.00 O ATOM 530 CB HIS A 38 2.159 -0.873 2.116 1.00 0.00 C ATOM 531 CG HIS A 38 0.899 -0.743 1.316 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.082 0.366 1.373 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.319 -1.592 0.436 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.947 0.193 0.563 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.827 -0.987 -0.018 1.00 0.00 N ATOM 0 H HIS A 38 4.084 -1.701 3.439 1.00 0.00 H new ATOM 0 HA HIS A 38 1.367 -1.119 4.097 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.522 0.123 2.370 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.924 -1.344 1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.689 -2.564 0.145 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.750 0.897 0.403 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.479 -1.384 -0.694 1.00 0.00 H new ATOM 543 N ILE A 39 1.993 -3.885 2.382 1.00 0.00 N ATOM 544 CA ILE A 39 1.444 -5.186 2.021 1.00 0.00 C ATOM 545 C ILE A 39 0.711 -5.819 3.199 1.00 0.00 C ATOM 546 O ILE A 39 -0.421 -6.282 3.063 1.00 0.00 O ATOM 547 CB ILE A 39 2.545 -6.148 1.539 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.137 -5.658 0.215 1.00 0.00 C ATOM 549 CG2 ILE A 39 1.990 -7.556 1.389 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.314 -4.725 0.387 1.00 0.00 C ATOM 0 H ILE A 39 2.941 -3.719 2.045 1.00 0.00 H new ATOM 0 HA ILE A 39 0.740 -5.016 1.206 1.00 0.00 H new ATOM 0 HB ILE A 39 3.340 -6.170 2.285 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.450 -6.520 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.360 -5.148 -0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.781 -8.224 1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.612 -7.903 2.351 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.179 -7.552 0.661 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.682 -4.419 -0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.002 -3.845 0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.109 -5.238 0.929 1.00 0.00 H new ATOM 562 N SER A 40 1.365 -5.834 4.356 1.00 0.00 N ATOM 563 CA SER A 40 0.777 -6.412 5.559 1.00 0.00 C ATOM 564 C SER A 40 -0.663 -5.941 5.740 1.00 0.00 C ATOM 565 O SER A 40 -1.570 -6.745 5.958 1.00 0.00 O ATOM 566 CB SER A 40 1.606 -6.037 6.789 1.00 0.00 C ATOM 567 OG SER A 40 1.104 -6.668 7.954 1.00 0.00 O ATOM 0 H SER A 40 2.302 -5.453 4.486 1.00 0.00 H new ATOM 0 HA SER A 40 0.776 -7.496 5.447 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.645 -6.327 6.633 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.594 -4.955 6.924 1.00 0.00 H new ATOM 0 HG SER A 40 1.652 -6.414 8.726 1.00 0.00 H new ATOM 573 N LYS A 41 -0.867 -4.631 5.648 1.00 0.00 N ATOM 574 CA LYS A 41 -2.195 -4.050 5.800 1.00 0.00 C ATOM 575 C LYS A 41 -3.128 -4.528 4.692 1.00 0.00 C ATOM 576 O LYS A 41 -4.320 -4.738 4.917 1.00 0.00 O ATOM 577 CB LYS A 41 -2.111 -2.522 5.787 1.00 0.00 C ATOM 578 CG LYS A 41 -3.244 -1.843 6.536 1.00 0.00 C ATOM 579 CD LYS A 41 -3.176 -2.127 8.027 1.00 0.00 C ATOM 580 CE LYS A 41 -4.116 -1.223 8.810 1.00 0.00 C ATOM 581 NZ LYS A 41 -4.187 -1.609 10.247 1.00 0.00 N ATOM 0 H LYS A 41 -0.128 -3.951 5.469 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.600 -4.377 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.162 -2.215 6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.111 -2.176 4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.200 -0.767 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.200 -2.188 6.142 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.434 -3.170 8.212 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.155 -1.984 8.379 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.779 -0.190 8.728 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.113 -1.269 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.837 -0.969 10.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.533 -2.587 10.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.240 -1.541 10.672 1.00 0.00 H new ATOM 595 N VAL A 42 -2.577 -4.698 3.494 1.00 0.00 N ATOM 596 CA VAL A 42 -3.360 -5.154 2.351 1.00 0.00 C ATOM 597 C VAL A 42 -3.802 -6.602 2.530 1.00 0.00 C ATOM 598 O VAL A 42 -4.829 -7.018 1.994 1.00 0.00 O ATOM 599 CB VAL A 42 -2.561 -5.031 1.039 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.398 -5.500 -0.141 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.090 -3.599 0.835 1.00 0.00 C ATOM 0 H VAL A 42 -1.592 -4.527 3.290 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.240 -4.513 2.294 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.682 -5.672 1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.818 -5.406 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.680 -6.543 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.297 -4.888 -0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.527 -3.530 -0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.953 -2.935 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.451 -3.304 1.667 1.00 0.00 H new