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 -132:sc= 1.59 USER MOD Set 1.2: A 19 CYS SG : rot 141:sc= -0.383 USER MOD Set 1.3: A 23 TYR OH : rot 8:sc= -2.61! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.99 K(o=-15,f=-17!) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -9.08! C(o=-15!,f=-21!) USER MOD Single : A 17 THR OG1 : rot -16:sc= 0.444 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 85:sc= 0.67 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.23) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= -0.0487 (180deg=-2.72!) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.536 13.107 0.299 1.00 0.00 N ATOM 143 CA PRO A 14 1.199 11.803 0.392 1.00 0.00 C ATOM 144 C PRO A 14 0.962 11.127 1.738 1.00 0.00 C ATOM 145 O PRO A 14 1.703 11.352 2.694 1.00 0.00 O ATOM 146 CB PRO A 14 2.681 12.144 0.218 1.00 0.00 C ATOM 147 CG PRO A 14 2.798 13.560 0.666 1.00 0.00 C ATOM 148 CD PRO A 14 1.500 14.221 0.294 1.00 0.00 C ATOM 0 HA PRO A 14 0.820 11.100 -0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.312 11.486 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.995 12.030 -0.820 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.970 13.616 1.741 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.640 14.054 0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.223 14.995 1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.558 14.698 -0.684 1.00 0.00 H new ATOM 156 N GLU A 15 -0.075 10.298 1.805 1.00 0.00 N ATOM 157 CA GLU A 15 -0.409 9.590 3.035 1.00 0.00 C ATOM 158 C GLU A 15 -1.135 8.283 2.731 1.00 0.00 C ATOM 159 O GLU A 15 -1.535 8.031 1.594 1.00 0.00 O ATOM 160 CB GLU A 15 -1.276 10.470 3.937 1.00 0.00 C ATOM 161 CG GLU A 15 -2.721 10.575 3.478 1.00 0.00 C ATOM 162 CD GLU A 15 -3.359 11.897 3.855 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.687 12.079 5.047 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.531 12.751 2.960 1.00 0.00 O ATOM 0 H GLU A 15 -0.698 10.100 1.022 1.00 0.00 H new ATOM 0 HA GLU A 15 0.521 9.356 3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.254 10.070 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.844 11.470 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.764 10.451 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.297 9.760 3.916 1.00 0.00 H new ATOM 171 N CYS A 16 -1.301 7.453 3.755 1.00 0.00 N ATOM 172 CA CYS A 16 -1.978 6.171 3.600 1.00 0.00 C ATOM 173 C CYS A 16 -3.119 6.033 4.604 1.00 0.00 C ATOM 174 O CYS A 16 -2.936 5.500 5.699 1.00 0.00 O ATOM 175 CB CYS A 16 -0.984 5.021 3.778 1.00 0.00 C ATOM 176 SG CYS A 16 -1.398 3.527 2.823 1.00 0.00 S ATOM 0 H CYS A 16 -0.976 7.646 4.702 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.396 6.128 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.008 5.364 3.484 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.931 4.761 4.835 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.320 2.483 3.594 1.00 0.00 H new ATOM 181 N THR A 17 -4.297 6.515 4.223 1.00 0.00 N ATOM 182 CA THR A 17 -5.467 6.447 5.089 1.00 0.00 C ATOM 183 C THR A 17 -5.792 5.005 5.461 1.00 0.00 C ATOM 184 O THR A 17 -6.581 4.751 6.372 1.00 0.00 O ATOM 185 CB THR A 17 -6.700 7.082 4.419 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.846 6.942 5.267 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.978 6.433 3.071 1.00 0.00 C ATOM 0 H THR A 17 -4.466 6.957 3.320 1.00 0.00 H new ATOM 0 HA THR A 17 -5.225 7.007 5.992 1.00 0.00 H new ATOM 0 HB THR A 17 -6.494 8.140 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.665 6.265 5.952 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.853 6.898 2.617 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.116 6.567 2.418 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.165 5.368 3.211 1.00 0.00 H new ATOM 195 N LEU A 18 -5.180 4.063 4.752 1.00 0.00 N ATOM 196 CA LEU A 18 -5.403 2.645 5.008 1.00 0.00 C ATOM 197 C LEU A 18 -4.510 2.149 6.141 1.00 0.00 C ATOM 198 O LEU A 18 -4.970 1.459 7.052 1.00 0.00 O ATOM 199 CB LEU A 18 -5.139 1.829 3.741 1.00 0.00 C ATOM 200 CG LEU A 18 -4.852 0.342 3.948 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.123 -0.397 4.341 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.247 -0.265 2.691 1.00 0.00 C ATOM 0 H LEU A 18 -4.525 4.256 3.995 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.443 2.515 5.306 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.004 1.924 3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.292 2.272 3.217 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.131 0.240 4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.900 -1.454 4.484 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.514 0.020 5.269 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.867 -0.287 3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.049 -1.324 2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.944 -0.152 1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.314 0.245 2.453 1.00 0.00 H new ATOM 214 N CYS A 19 -3.232 2.508 6.081 1.00 0.00 N ATOM 215 CA CYS A 19 -2.274 2.102 7.101 1.00 0.00 C ATOM 216 C CYS A 19 -2.004 3.242 8.079 1.00 0.00 C ATOM 217 O CYS A 19 -1.171 3.121 8.976 1.00 0.00 O ATOM 218 CB CYS A 19 -0.964 1.652 6.451 1.00 0.00 C ATOM 219 SG CYS A 19 -1.187 0.632 4.958 1.00 0.00 S ATOM 0 H CYS A 19 -2.836 3.080 5.335 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.703 1.266 7.654 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.378 2.534 6.192 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.384 1.087 7.181 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.288 0.953 4.075 1.00 0.00 H new ATOM 224 N GLY A 20 -2.716 4.351 7.897 1.00 0.00 N ATOM 225 CA GLY A 20 -2.539 5.497 8.770 1.00 0.00 C ATOM 226 C GLY A 20 -1.104 5.985 8.802 1.00 0.00 C ATOM 227 O GLY A 20 -0.667 6.584 9.784 1.00 0.00 O ATOM 0 H GLY A 20 -3.411 4.476 7.161 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.188 6.307 8.437 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.852 5.232 9.780 1.00 0.00 H new ATOM 231 N VAL A 21 -0.368 5.726 7.726 1.00 0.00 N ATOM 232 CA VAL A 21 1.026 6.143 7.635 1.00 0.00 C ATOM 233 C VAL A 21 1.191 7.300 6.656 1.00 0.00 C ATOM 234 O VAL A 21 1.211 7.102 5.441 1.00 0.00 O ATOM 235 CB VAL A 21 1.932 4.978 7.194 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.392 5.405 7.202 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.717 3.768 8.090 1.00 0.00 C ATOM 0 H VAL A 21 -0.714 5.229 6.905 1.00 0.00 H new ATOM 0 HA VAL A 21 1.325 6.469 8.631 1.00 0.00 H new ATOM 0 HB VAL A 21 1.666 4.699 6.175 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.017 4.569 6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.531 6.240 6.515 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.676 5.712 8.209 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.365 2.954 7.764 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.955 4.031 9.120 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.676 3.450 8.028 1.00 0.00 H new ATOM 247 N LYS A 22 1.310 8.510 7.193 1.00 0.00 N ATOM 248 CA LYS A 22 1.476 9.700 6.368 1.00 0.00 C ATOM 249 C LYS A 22 2.910 9.816 5.861 1.00 0.00 C ATOM 250 O LYS A 22 3.808 10.224 6.598 1.00 0.00 O ATOM 251 CB LYS A 22 1.103 10.953 7.164 1.00 0.00 C ATOM 252 CG LYS A 22 1.376 12.249 6.421 1.00 0.00 C ATOM 253 CD LYS A 22 1.670 13.391 7.380 1.00 0.00 C ATOM 254 CE LYS A 22 1.368 14.741 6.749 1.00 0.00 C ATOM 255 NZ LYS A 22 1.567 15.860 7.711 1.00 0.00 N ATOM 0 H LYS A 22 1.294 8.692 8.197 1.00 0.00 H new ATOM 0 HA LYS A 22 0.812 9.611 5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.045 10.908 7.422 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.660 10.957 8.101 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.222 12.112 5.747 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.515 12.504 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.075 13.270 8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.717 13.355 7.680 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.012 14.889 5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.340 14.751 6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.351 16.763 7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.935 15.733 8.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.555 15.866 8.036 1.00 0.00 H new ATOM 269 N TYR A 23 3.117 9.455 4.600 1.00 0.00 N ATOM 270 CA TYR A 23 4.442 9.517 3.995 1.00 0.00 C ATOM 271 C TYR A 23 5.062 10.899 4.182 1.00 0.00 C ATOM 272 O TYR A 23 4.357 11.883 4.405 1.00 0.00 O ATOM 273 CB TYR A 23 4.362 9.179 2.505 1.00 0.00 C ATOM 274 CG TYR A 23 3.260 8.202 2.164 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.153 6.987 2.829 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.327 8.493 1.176 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.148 6.090 2.521 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.319 7.603 0.862 1.00 0.00 C ATOM 279 CZ TYR A 23 1.233 6.403 1.537 1.00 0.00 C ATOM 280 OH TYR A 23 0.231 5.513 1.226 1.00 0.00 O ATOM 0 H TYR A 23 2.384 9.116 3.977 1.00 0.00 H new ATOM 0 HA TYR A 23 5.076 8.784 4.493 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.208 10.099 1.940 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.317 8.763 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.868 6.739 3.600 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.391 9.431 0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.079 5.150 3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.602 7.845 0.092 1.00 0.00 H new ATOM 0 HH TYR A 23 0.235 4.777 1.873 1.00 0.00 H new ATOM 290 N SER A 24 6.386 10.964 4.088 1.00 0.00 N ATOM 291 CA SER A 24 7.103 12.223 4.250 1.00 0.00 C ATOM 292 C SER A 24 7.365 12.877 2.896 1.00 0.00 C ATOM 293 O SER A 24 7.500 12.195 1.881 1.00 0.00 O ATOM 294 CB SER A 24 8.427 11.990 4.980 1.00 0.00 C ATOM 295 OG SER A 24 9.143 13.203 5.137 1.00 0.00 O ATOM 0 H SER A 24 6.984 10.159 3.900 1.00 0.00 H new ATOM 0 HA SER A 24 6.481 12.893 4.844 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.234 11.549 5.958 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.033 11.276 4.422 1.00 0.00 H new ATOM 0 HG SER A 24 9.984 13.028 5.608 1.00 0.00 H new ATOM 301 N ALA A 25 7.434 14.204 2.891 1.00 0.00 N ATOM 302 CA ALA A 25 7.680 14.952 1.664 1.00 0.00 C ATOM 303 C ALA A 25 8.609 14.183 0.730 1.00 0.00 C ATOM 304 O ALA A 25 8.436 14.205 -0.488 1.00 0.00 O ATOM 305 CB ALA A 25 8.266 16.318 1.987 1.00 0.00 C ATOM 0 H ALA A 25 7.323 14.783 3.723 1.00 0.00 H new ATOM 0 HA ALA A 25 6.727 15.090 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.445 16.865 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.567 16.876 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.207 16.193 2.522 1.00 0.00 H new ATOM 311 N ARG A 26 9.594 13.505 1.310 1.00 0.00 N ATOM 312 CA ARG A 26 10.551 12.731 0.528 1.00 0.00 C ATOM 313 C ARG A 26 9.926 11.428 0.039 1.00 0.00 C ATOM 314 O ARG A 26 9.901 11.151 -1.161 1.00 0.00 O ATOM 315 CB ARG A 26 11.797 12.429 1.363 1.00 0.00 C ATOM 316 CG ARG A 26 12.823 11.573 0.638 1.00 0.00 C ATOM 317 CD ARG A 26 13.945 11.140 1.569 1.00 0.00 C ATOM 318 NE ARG A 26 14.842 10.178 0.934 1.00 0.00 N ATOM 319 CZ ARG A 26 15.622 9.343 1.611 1.00 0.00 C ATOM 320 NH1 ARG A 26 15.614 9.351 2.937 1.00 0.00 N ATOM 321 NH2 ARG A 26 16.412 8.497 0.962 1.00 0.00 N ATOM 0 H ARG A 26 9.750 13.476 2.318 1.00 0.00 H new ATOM 0 HA ARG A 26 10.838 13.325 -0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.263 13.369 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.496 11.922 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.334 10.692 0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.239 12.133 -0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.515 12.015 1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.519 10.698 2.470 1.00 0.00 H new ATOM 0 HE ARG A 26 14.871 10.146 -0.085 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.008 9.999 3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.214 8.709 3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.421 8.488 -0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.011 7.856 1.483 1.00 0.00 H new ATOM 335 N LEU A 27 9.422 10.631 0.975 1.00 0.00 N ATOM 336 CA LEU A 27 8.797 9.356 0.639 1.00 0.00 C ATOM 337 C LEU A 27 7.714 9.543 -0.419 1.00 0.00 C ATOM 338 O LEU A 27 7.282 10.664 -0.689 1.00 0.00 O ATOM 339 CB LEU A 27 8.197 8.714 1.891 1.00 0.00 C ATOM 340 CG LEU A 27 7.598 7.320 1.709 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.656 6.344 1.218 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.981 6.830 3.011 1.00 0.00 C ATOM 0 H LEU A 27 9.434 10.845 1.972 1.00 0.00 H new ATOM 0 HA LEU A 27 9.566 8.698 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.974 8.657 2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.420 9.374 2.276 1.00 0.00 H new ATOM 0 HG LEU A 27 6.811 7.379 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.211 5.357 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.051 6.686 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.465 6.288 1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.559 5.836 2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.749 6.787 3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.192 7.516 3.321 1.00 0.00 H new ATOM 354 N SER A 28 7.277 8.437 -1.013 1.00 0.00 N ATOM 355 CA SER A 28 6.245 8.479 -2.043 1.00 0.00 C ATOM 356 C SER A 28 5.282 7.305 -1.893 1.00 0.00 C ATOM 357 O SER A 28 5.648 6.248 -1.379 1.00 0.00 O ATOM 358 CB SER A 28 6.882 8.457 -3.434 1.00 0.00 C ATOM 359 OG SER A 28 7.567 9.668 -3.700 1.00 0.00 O ATOM 0 H SER A 28 7.621 7.501 -0.799 1.00 0.00 H new ATOM 0 HA SER A 28 5.683 9.405 -1.924 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.576 7.620 -3.506 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.111 8.298 -4.188 1.00 0.00 H new ATOM 0 HG SER A 28 7.967 9.628 -4.594 1.00 0.00 H new ATOM 365 N ILE A 29 4.048 7.500 -2.347 1.00 0.00 N ATOM 366 CA ILE A 29 3.031 6.459 -2.265 1.00 0.00 C ATOM 367 C ILE A 29 3.588 5.111 -2.711 1.00 0.00 C ATOM 368 O ILE A 29 3.351 4.087 -2.069 1.00 0.00 O ATOM 369 CB ILE A 29 1.802 6.804 -3.126 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.757 5.689 -3.032 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.214 7.030 -4.573 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.074 5.745 -1.769 1.00 0.00 C ATOM 0 H ILE A 29 3.729 8.369 -2.775 1.00 0.00 H new ATOM 0 HA ILE A 29 2.726 6.396 -1.220 1.00 0.00 H new ATOM 0 HB ILE A 29 1.359 7.725 -2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.095 5.749 -3.896 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.261 4.724 -3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.334 7.273 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.925 7.854 -4.624 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.678 6.125 -4.965 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.793 4.926 -1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.578 5.655 -0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.607 6.695 -1.726 1.00 0.00 H new ATOM 384 N ARG A 30 4.331 5.119 -3.813 1.00 0.00 N ATOM 385 CA ARG A 30 4.922 3.897 -4.344 1.00 0.00 C ATOM 386 C ARG A 30 5.853 3.254 -3.321 1.00 0.00 C ATOM 387 O ARG A 30 5.615 2.133 -2.869 1.00 0.00 O ATOM 388 CB ARG A 30 5.692 4.196 -5.632 1.00 0.00 C ATOM 389 CG ARG A 30 4.843 4.088 -6.888 1.00 0.00 C ATOM 390 CD ARG A 30 4.530 2.639 -7.226 1.00 0.00 C ATOM 391 NE ARG A 30 3.289 2.510 -7.986 1.00 0.00 N ATOM 392 CZ ARG A 30 3.136 2.961 -9.226 1.00 0.00 C ATOM 393 NH1 ARG A 30 4.141 3.568 -9.842 1.00 0.00 N ATOM 394 NH2 ARG A 30 1.976 2.806 -9.851 1.00 0.00 N ATOM 0 H ARG A 30 4.538 5.958 -4.355 1.00 0.00 H new ATOM 0 HA ARG A 30 4.114 3.199 -4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.109 5.201 -5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.532 3.506 -5.711 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.913 4.639 -6.748 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.367 4.553 -7.723 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.353 2.215 -7.801 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.453 2.060 -6.305 1.00 0.00 H new ATOM 0 HE ARG A 30 2.496 2.048 -7.540 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.034 3.689 -9.364 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.021 3.914 -10.794 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.201 2.340 -9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.859 3.153 -10.803 1.00 0.00 H new ATOM 408 N ASP A 31 6.912 3.969 -2.960 1.00 0.00 N ATOM 409 CA ASP A 31 7.879 3.469 -1.989 1.00 0.00 C ATOM 410 C ASP A 31 7.173 2.789 -0.820 1.00 0.00 C ATOM 411 O ASP A 31 7.646 1.780 -0.297 1.00 0.00 O ATOM 412 CB ASP A 31 8.757 4.611 -1.477 1.00 0.00 C ATOM 413 CG ASP A 31 9.848 4.989 -2.459 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.513 5.386 -3.594 1.00 0.00 O ATOM 415 OD2 ASP A 31 11.038 4.886 -2.093 1.00 0.00 O ATOM 0 H ASP A 31 7.123 4.898 -3.325 1.00 0.00 H new ATOM 0 HA ASP A 31 8.510 2.732 -2.487 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.134 5.483 -1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.210 4.320 -0.529 1.00 0.00 H new ATOM 420 N HIS A 32 6.038 3.350 -0.414 1.00 0.00 N ATOM 421 CA HIS A 32 5.267 2.798 0.694 1.00 0.00 C ATOM 422 C HIS A 32 4.667 1.446 0.319 1.00 0.00 C ATOM 423 O HIS A 32 5.083 0.408 0.835 1.00 0.00 O ATOM 424 CB HIS A 32 4.155 3.767 1.102 1.00 0.00 C ATOM 425 CG HIS A 32 3.289 3.252 2.210 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.745 3.068 3.498 1.00 0.00 N ATOM 427 CD2 HIS A 32 1.987 2.883 2.217 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.761 2.607 4.249 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.683 2.486 3.496 1.00 0.00 N ATOM 0 H HIS A 32 5.632 4.186 -0.835 1.00 0.00 H new ATOM 0 HA HIS A 32 5.942 2.654 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.603 4.712 1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.532 3.979 0.233 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.694 3.258 3.821 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.313 2.898 1.374 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.827 2.369 5.300 1.00 0.00 H new ATOM 437 N ILE A 33 3.690 1.467 -0.580 1.00 0.00 N ATOM 438 CA ILE A 33 3.034 0.243 -1.024 1.00 0.00 C ATOM 439 C ILE A 33 4.057 -0.835 -1.366 1.00 0.00 C ATOM 440 O ILE A 33 3.747 -2.026 -1.354 1.00 0.00 O ATOM 441 CB ILE A 33 2.141 0.496 -2.253 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.993 0.926 -3.449 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.092 1.551 -1.937 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.201 1.084 -4.729 1.00 0.00 C ATOM 0 H ILE A 33 3.335 2.318 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 33 2.411 -0.099 -0.197 1.00 0.00 H new ATOM 0 HB ILE A 33 1.629 -0.432 -2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.483 1.871 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.781 0.190 -3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.469 1.719 -2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.469 1.209 -1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.585 2.482 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.869 1.390 -5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.733 0.134 -4.987 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.430 1.842 -4.589 1.00 0.00 H new ATOM 456 N PHE A 34 5.279 -0.409 -1.668 1.00 0.00 N ATOM 457 CA PHE A 34 6.349 -1.338 -2.013 1.00 0.00 C ATOM 458 C PHE A 34 7.166 -1.708 -0.778 1.00 0.00 C ATOM 459 O PHE A 34 8.372 -1.939 -0.865 1.00 0.00 O ATOM 460 CB PHE A 34 7.261 -0.726 -3.078 1.00 0.00 C ATOM 461 CG PHE A 34 6.826 -1.026 -4.484 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.250 -2.180 -5.123 1.00 0.00 C ATOM 463 CD2 PHE A 34 5.994 -0.153 -5.166 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.852 -2.457 -6.417 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.592 -0.426 -6.460 1.00 0.00 C ATOM 466 CZ PHE A 34 6.021 -1.580 -7.086 1.00 0.00 C ATOM 0 H PHE A 34 5.553 0.573 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 34 5.895 -2.245 -2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.294 0.355 -2.939 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.276 -1.097 -2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.899 -2.870 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.656 0.751 -4.681 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.191 -3.359 -6.905 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.943 0.262 -6.981 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.707 -1.796 -8.097 1.00 0.00 H new ATOM 476 N SER A 35 6.500 -1.762 0.371 1.00 0.00 N ATOM 477 CA SER A 35 7.164 -2.100 1.624 1.00 0.00 C ATOM 478 C SER A 35 6.314 -3.063 2.447 1.00 0.00 C ATOM 479 O SER A 35 5.139 -2.805 2.708 1.00 0.00 O ATOM 480 CB SER A 35 7.448 -0.833 2.433 1.00 0.00 C ATOM 481 OG SER A 35 8.456 -0.050 1.818 1.00 0.00 O ATOM 0 H SER A 35 5.501 -1.576 0.460 1.00 0.00 H new ATOM 0 HA SER A 35 8.108 -2.590 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.534 -0.246 2.528 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.759 -1.104 3.442 1.00 0.00 H new ATOM 0 HG SER A 35 8.052 0.529 1.139 1.00 0.00 H new ATOM 487 N LYS A 36 6.917 -4.175 2.854 1.00 0.00 N ATOM 488 CA LYS A 36 6.219 -5.178 3.649 1.00 0.00 C ATOM 489 C LYS A 36 5.216 -4.522 4.593 1.00 0.00 C ATOM 490 O LYS A 36 4.053 -4.920 4.651 1.00 0.00 O ATOM 491 CB LYS A 36 7.221 -6.012 4.451 1.00 0.00 C ATOM 492 CG LYS A 36 6.758 -7.435 4.709 1.00 0.00 C ATOM 493 CD LYS A 36 5.774 -7.501 5.865 1.00 0.00 C ATOM 494 CE LYS A 36 6.485 -7.431 7.207 1.00 0.00 C ATOM 495 NZ LYS A 36 5.531 -7.529 8.346 1.00 0.00 N ATOM 0 H LYS A 36 7.889 -4.404 2.646 1.00 0.00 H new ATOM 0 HA LYS A 36 5.676 -5.832 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.170 -6.039 3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.408 -5.521 5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.291 -7.835 3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.620 -8.065 4.928 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.062 -6.679 5.786 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.201 -8.426 5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.215 -8.238 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.038 -6.494 7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.055 -7.477 9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.850 -6.744 8.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.021 -8.434 8.295 1.00 0.00 H new ATOM 509 N GLN A 37 5.675 -3.516 5.330 1.00 0.00 N ATOM 510 CA GLN A 37 4.817 -2.805 6.271 1.00 0.00 C ATOM 511 C GLN A 37 3.426 -2.590 5.684 1.00 0.00 C ATOM 512 O GLN A 37 2.423 -2.995 6.272 1.00 0.00 O ATOM 513 CB GLN A 37 5.439 -1.459 6.645 1.00 0.00 C ATOM 514 CG GLN A 37 4.975 -0.926 7.991 1.00 0.00 C ATOM 515 CD GLN A 37 5.367 -1.830 9.143 1.00 0.00 C ATOM 516 OE1 GLN A 37 4.513 -2.305 9.893 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.664 -2.074 9.289 1.00 0.00 N ATOM 0 H GLN A 37 6.636 -3.175 5.294 1.00 0.00 H new ATOM 0 HA GLN A 37 4.722 -3.415 7.169 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.524 -1.561 6.659 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.197 -0.729 5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.400 0.065 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.891 -0.810 7.978 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.337 -1.659 8.644 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.988 -2.676 10.046 1.00 0.00 H new ATOM 526 N HIS A 38 3.373 -1.950 4.520 1.00 0.00 N ATOM 527 CA HIS A 38 2.104 -1.682 3.852 1.00 0.00 C ATOM 528 C HIS A 38 1.482 -2.973 3.327 1.00 0.00 C ATOM 529 O HIS A 38 0.278 -3.193 3.464 1.00 0.00 O ATOM 530 CB HIS A 38 2.307 -0.695 2.702 1.00 0.00 C ATOM 531 CG HIS A 38 1.139 -0.616 1.768 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.277 0.460 1.731 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.693 -1.485 0.831 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.649 0.248 0.813 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.419 -0.926 0.252 1.00 0.00 N ATOM 0 H HIS A 38 4.193 -1.608 4.020 1.00 0.00 H new ATOM 0 HA HIS A 38 1.424 -1.243 4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.500 0.296 3.114 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.194 -0.984 2.138 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.131 -2.441 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.457 0.920 0.563 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.977 -1.348 -0.490 1.00 0.00 H new ATOM 543 N ILE A 39 2.310 -3.821 2.727 1.00 0.00 N ATOM 544 CA ILE A 39 1.841 -5.089 2.183 1.00 0.00 C ATOM 545 C ILE A 39 0.909 -5.796 3.161 1.00 0.00 C ATOM 546 O ILE A 39 -0.228 -6.126 2.823 1.00 0.00 O ATOM 547 CB ILE A 39 3.016 -6.025 1.843 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.973 -5.342 0.863 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.500 -7.333 1.263 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.328 -4.974 -0.455 1.00 0.00 C ATOM 0 H ILE A 39 3.309 -3.653 2.605 1.00 0.00 H new ATOM 0 HA ILE A 39 1.296 -4.857 1.268 1.00 0.00 H new ATOM 0 HB ILE A 39 3.562 -6.247 2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.372 -4.440 1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.818 -6.004 0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.342 -7.984 1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.854 -7.824 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.934 -7.130 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.065 -4.494 -1.099 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.953 -5.875 -0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.501 -4.287 -0.276 1.00 0.00 H new ATOM 562 N SER A 40 1.398 -6.025 4.376 1.00 0.00 N ATOM 563 CA SER A 40 0.610 -6.695 5.404 1.00 0.00 C ATOM 564 C SER A 40 -0.791 -6.097 5.490 1.00 0.00 C ATOM 565 O SER A 40 -1.790 -6.805 5.362 1.00 0.00 O ATOM 566 CB SER A 40 1.307 -6.587 6.761 1.00 0.00 C ATOM 567 OG SER A 40 0.725 -7.471 7.704 1.00 0.00 O ATOM 0 H SER A 40 2.336 -5.756 4.672 1.00 0.00 H new ATOM 0 HA SER A 40 0.521 -7.747 5.132 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.367 -6.816 6.649 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.240 -5.563 7.128 1.00 0.00 H new ATOM 0 HG SER A 40 1.189 -7.385 8.563 1.00 0.00 H new ATOM 573 N LYS A 41 -0.856 -4.788 5.707 1.00 0.00 N ATOM 574 CA LYS A 41 -2.133 -4.092 5.809 1.00 0.00 C ATOM 575 C LYS A 41 -3.044 -4.451 4.639 1.00 0.00 C ATOM 576 O LYS A 41 -4.258 -4.578 4.801 1.00 0.00 O ATOM 577 CB LYS A 41 -1.911 -2.578 5.849 1.00 0.00 C ATOM 578 CG LYS A 41 -2.985 -1.826 6.615 1.00 0.00 C ATOM 579 CD LYS A 41 -2.857 -2.041 8.114 1.00 0.00 C ATOM 580 CE LYS A 41 -4.070 -1.507 8.860 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.898 -0.080 9.248 1.00 0.00 N ATOM 0 H LYS A 41 -0.039 -4.187 5.816 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.616 -4.407 6.734 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.942 -2.373 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.871 -2.198 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.914 -0.761 6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.969 -2.156 6.282 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.741 -3.105 8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.957 -1.545 8.478 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.956 -1.609 8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.241 -2.108 9.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.399 0.100 10.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.886 0.127 9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.289 0.532 8.503 1.00 0.00 H new ATOM 595 N VAL A 42 -2.450 -4.616 3.461 1.00 0.00 N ATOM 596 CA VAL A 42 -3.208 -4.964 2.265 1.00 0.00 C ATOM 597 C VAL A 42 -3.698 -6.406 2.325 1.00 0.00 C ATOM 598 O VAL A 42 -4.750 -6.738 1.779 1.00 0.00 O ATOM 599 CB VAL A 42 -2.364 -4.772 0.991 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.170 -5.143 -0.244 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.859 -3.340 0.898 1.00 0.00 C ATOM 0 H VAL A 42 -1.446 -4.514 3.310 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.067 -4.294 2.228 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.500 -5.435 1.044 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.558 -5.001 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.478 -6.187 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.053 -4.508 -0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.265 -3.222 -0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.707 -2.656 0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.243 -3.114 1.768 1.00 0.00 H new