USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 258 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 11 CYS SG : rot -79:sc= 0.416 USER MOD Set 1.2: A 14 CYS SG : rot 148:sc= 0.668 USER MOD Set 1.3: A 21 CYS SG : rot -140:sc= 0.876 USER MOD Set 1.4: A 28 CYS SG : rot -111:sc= 0.518 USER MOD Set 1.5: A 31 CYS SG : rot 80:sc= 0.745 USER MOD Set 1.6: A 38 CYS SG : rot -130:sc= -2.77 USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0366) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= -1.95 (180deg=-2.07!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0.0113 (180deg=0.0104) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.37 F(o=-2.6,f=-0.37) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.765 F(o=-1.3,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 153 N ALA A 10 -3.922 -0.120 0.736 1.00 0.00 N ATOM 154 CA ALA A 10 -3.263 0.853 -0.124 1.00 0.00 C ATOM 155 C ALA A 10 -2.051 1.425 0.588 1.00 0.00 C ATOM 156 O ALA A 10 -2.223 2.243 1.519 1.00 0.00 O ATOM 157 CB ALA A 10 -4.278 1.963 -0.457 1.00 0.00 C ATOM 0 HA ALA A 10 -2.921 0.384 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.807 2.705 -1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.136 1.529 -0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.610 2.441 0.465 1.00 0.00 H new ATOM 163 N CYS A 11 -0.843 1.065 0.216 1.00 0.00 N ATOM 164 CA CYS A 11 0.363 1.546 0.880 1.00 0.00 C ATOM 165 C CYS A 11 0.405 3.060 0.955 1.00 0.00 C ATOM 166 O CYS A 11 -0.380 3.783 0.329 1.00 0.00 O ATOM 167 CB CYS A 11 1.590 0.986 0.132 1.00 0.00 C ATOM 168 SG CYS A 11 1.811 1.816 -1.453 1.00 0.00 S ATOM 0 H CYS A 11 -0.661 0.427 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 11 0.367 1.192 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.484 1.116 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.466 -0.085 -0.028 1.00 0.00 H new ATOM 0 HG CYS A 11 0.983 1.318 -2.323 1.00 0.00 H new ATOM 173 N ASP A 12 1.368 3.569 1.706 1.00 0.00 N ATOM 174 CA ASP A 12 1.481 4.998 1.984 1.00 0.00 C ATOM 175 C ASP A 12 1.972 5.793 0.794 1.00 0.00 C ATOM 176 O ASP A 12 1.683 6.997 0.678 1.00 0.00 O ATOM 177 CB ASP A 12 2.394 5.227 3.222 1.00 0.00 C ATOM 178 CG ASP A 12 2.532 6.674 3.718 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.580 7.351 4.076 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.725 7.074 3.727 1.00 0.00 O ATOM 0 H ASP A 12 2.097 3.004 2.143 1.00 0.00 H new ATOM 0 HA ASP A 12 0.478 5.366 2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.012 4.621 4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.390 4.852 2.985 1.00 0.00 H new ATOM 185 N ILE A 13 2.761 5.189 -0.072 1.00 0.00 N ATOM 186 CA ILE A 13 3.277 5.866 -1.258 1.00 0.00 C ATOM 187 C ILE A 13 2.241 6.059 -2.338 1.00 0.00 C ATOM 188 O ILE A 13 2.428 6.861 -3.266 1.00 0.00 O ATOM 189 CB ILE A 13 4.519 5.082 -1.860 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.832 5.209 -1.027 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.832 5.504 -3.330 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.338 6.655 -0.859 1.00 0.00 C ATOM 0 H ILE A 13 3.065 4.220 0.020 1.00 0.00 H new ATOM 0 HA ILE A 13 3.584 6.856 -0.921 1.00 0.00 H new ATOM 0 HB ILE A 13 4.199 4.041 -1.825 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.666 4.778 -0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.612 4.617 -1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.690 4.939 -3.696 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.966 5.298 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.059 6.570 -3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.254 6.654 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.539 7.086 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.579 7.249 -0.350 1.00 0.00 H new ATOM 204 N CYS A 14 1.194 5.255 -2.327 1.00 0.00 N ATOM 205 CA CYS A 14 0.098 5.400 -3.280 1.00 0.00 C ATOM 206 C CYS A 14 -0.822 6.524 -2.864 1.00 0.00 C ATOM 207 O CYS A 14 -1.383 7.256 -3.689 1.00 0.00 O ATOM 208 CB CYS A 14 -0.624 4.048 -3.430 1.00 0.00 C ATOM 209 SG CYS A 14 0.143 3.059 -4.746 1.00 0.00 S ATOM 0 H CYS A 14 1.075 4.488 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 14 0.484 5.676 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.585 3.502 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.677 4.215 -3.659 1.00 0.00 H new ATOM 0 HG CYS A 14 0.039 1.796 -4.456 1.00 0.00 H new ATOM 214 N ARG A 15 -1.026 6.661 -1.567 1.00 0.00 N ATOM 215 CA ARG A 15 -1.725 7.825 -1.020 1.00 0.00 C ATOM 216 C ARG A 15 -1.099 9.126 -1.464 1.00 0.00 C ATOM 217 O ARG A 15 -1.687 9.953 -2.180 1.00 0.00 O ATOM 218 CB ARG A 15 -1.750 7.711 0.530 1.00 0.00 C ATOM 219 CG ARG A 15 -1.613 9.056 1.292 1.00 0.00 C ATOM 220 CD ARG A 15 -0.817 8.916 2.598 1.00 0.00 C ATOM 221 NE ARG A 15 -1.563 9.609 3.679 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.487 10.902 3.963 1.00 0.00 C ATOM 223 NH1 ARG A 15 -0.733 11.749 3.326 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.208 11.342 4.933 1.00 0.00 N ATOM 0 H ARG A 15 -0.720 5.985 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.745 7.833 -1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.684 7.236 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.942 7.050 0.843 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.122 9.786 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.606 9.445 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.679 7.864 2.847 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.177 9.350 2.485 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.187 9.042 4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.149 11.431 2.552 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.725 12.731 3.600 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.810 10.703 5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.178 12.330 5.183 1.00 0.00 H new ATOM 238 N LEU A 16 0.152 9.330 -1.093 1.00 0.00 N ATOM 239 CA LEU A 16 0.869 10.597 -1.225 1.00 0.00 C ATOM 240 C LEU A 16 1.122 10.909 -2.681 1.00 0.00 C ATOM 241 O LEU A 16 0.968 12.038 -3.164 1.00 0.00 O ATOM 242 CB LEU A 16 2.201 10.536 -0.412 1.00 0.00 C ATOM 243 CG LEU A 16 3.551 10.190 -1.095 1.00 0.00 C ATOM 244 CD1 LEU A 16 4.427 11.427 -1.350 1.00 0.00 C ATOM 245 CD2 LEU A 16 4.328 9.197 -0.202 1.00 0.00 C ATOM 0 H LEU A 16 0.722 8.594 -0.676 1.00 0.00 H new ATOM 0 HA LEU A 16 0.258 11.403 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.327 11.508 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.053 9.807 0.385 1.00 0.00 H new ATOM 0 HG LEU A 16 3.320 9.751 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.357 11.122 -1.829 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.895 12.122 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.651 11.916 -0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.278 8.949 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.515 9.652 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.740 8.289 -0.071 1.00 0.00 H new ATOM 257 N LYS A 17 1.526 9.885 -3.414 1.00 0.00 N ATOM 258 CA LYS A 17 1.885 10.021 -4.823 1.00 0.00 C ATOM 259 C LYS A 17 0.665 10.103 -5.713 1.00 0.00 C ATOM 260 O LYS A 17 0.701 10.671 -6.812 1.00 0.00 O ATOM 261 CB LYS A 17 2.781 8.819 -5.232 1.00 0.00 C ATOM 262 CG LYS A 17 4.184 9.194 -5.765 1.00 0.00 C ATOM 263 CD LYS A 17 5.353 8.406 -5.160 1.00 0.00 C ATOM 264 CE LYS A 17 6.528 9.365 -4.917 1.00 0.00 C ATOM 265 NZ LYS A 17 7.033 9.181 -3.545 1.00 0.00 N ATOM 0 H LYS A 17 1.616 8.935 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 17 2.432 10.955 -4.953 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.901 8.165 -4.368 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.261 8.243 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.193 9.051 -6.846 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.351 10.256 -5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.048 7.939 -4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.655 7.603 -5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.323 9.174 -5.638 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.207 10.396 -5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.772 9.886 -3.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.252 9.301 -2.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.432 8.226 -3.447 1.00 0.00 H new ATOM 279 N LYS A 18 -0.438 9.564 -5.233 1.00 0.00 N ATOM 280 CA LYS A 18 -1.635 9.393 -6.049 1.00 0.00 C ATOM 281 C LYS A 18 -1.341 8.527 -7.258 1.00 0.00 C ATOM 282 O LYS A 18 -1.285 8.963 -8.413 1.00 0.00 O ATOM 283 CB LYS A 18 -2.217 10.762 -6.489 1.00 0.00 C ATOM 284 CG LYS A 18 -2.694 11.626 -5.297 1.00 0.00 C ATOM 285 CD LYS A 18 -3.268 13.007 -5.622 1.00 0.00 C ATOM 286 CE LYS A 18 -2.374 13.752 -6.625 1.00 0.00 C ATOM 287 NZ LYS A 18 -1.249 14.384 -5.912 1.00 0.00 N ATOM 0 H LYS A 18 -0.535 9.232 -4.273 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.384 8.891 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.459 11.310 -7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.054 10.594 -7.167 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.453 11.063 -4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.852 11.761 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.272 12.900 -6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.359 13.592 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.997 13.058 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.955 14.509 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.645 14.888 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.617 15.058 -5.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.690 13.653 -5.428 1.00 0.00 H new ATOM 301 N LEU A 19 -1.184 7.240 -6.990 1.00 0.00 N ATOM 302 CA LEU A 19 -1.049 6.214 -8.017 1.00 0.00 C ATOM 303 C LEU A 19 -2.059 5.100 -7.769 1.00 0.00 C ATOM 304 O LEU A 19 -2.915 5.161 -6.879 1.00 0.00 O ATOM 305 CB LEU A 19 0.381 5.608 -8.086 1.00 0.00 C ATOM 306 CG LEU A 19 1.677 6.452 -7.936 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.406 7.921 -8.284 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.282 6.343 -6.526 1.00 0.00 C ATOM 0 H LEU A 19 -1.146 6.872 -6.040 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.240 6.699 -8.974 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.425 4.837 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.454 5.102 -9.049 1.00 0.00 H new ATOM 0 HG LEU A 19 2.406 6.046 -8.637 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.325 8.497 -8.173 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.055 7.992 -9.313 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.645 8.320 -7.613 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.186 6.950 -6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.560 6.699 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.530 5.303 -6.316 1.00 0.00 H new ATOM 320 N LYS A 20 -1.969 4.070 -8.590 1.00 0.00 N ATOM 321 CA LYS A 20 -2.709 2.831 -8.372 1.00 0.00 C ATOM 322 C LYS A 20 -1.904 1.863 -7.530 1.00 0.00 C ATOM 323 O LYS A 20 -0.662 1.881 -7.550 1.00 0.00 O ATOM 324 CB LYS A 20 -3.068 2.187 -9.738 1.00 0.00 C ATOM 325 CG LYS A 20 -2.932 3.143 -10.950 1.00 0.00 C ATOM 326 CD LYS A 20 -4.186 3.235 -11.827 1.00 0.00 C ATOM 327 CE LYS A 20 -4.183 2.087 -12.845 1.00 0.00 C ATOM 328 NZ LYS A 20 -3.500 0.912 -12.273 1.00 0.00 N ATOM 0 H LYS A 20 -1.384 4.064 -9.426 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.627 3.064 -7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.425 1.322 -9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.093 1.818 -9.694 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.685 4.140 -10.585 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.096 2.812 -11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.081 3.183 -11.207 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.212 4.194 -12.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.206 1.827 -13.117 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.680 2.401 -13.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.560 0.116 -12.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.501 1.142 -12.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.956 0.647 -11.377 1.00 0.00 H new ATOM 342 N CYS A 21 -2.575 0.977 -6.817 1.00 0.00 N ATOM 343 CA CYS A 21 -1.899 0.017 -5.944 1.00 0.00 C ATOM 344 C CYS A 21 -2.306 -1.409 -6.245 1.00 0.00 C ATOM 345 O CYS A 21 -3.179 -1.984 -5.575 1.00 0.00 O ATOM 346 CB CYS A 21 -2.183 0.404 -4.478 1.00 0.00 C ATOM 347 SG CYS A 21 -0.838 -0.103 -3.371 1.00 0.00 S ATOM 0 H CYS A 21 -3.592 0.897 -6.821 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.825 0.059 -6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.323 1.483 -4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.114 -0.060 -4.154 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.338 -0.556 -2.260 1.00 0.00 H new ATOM 352 N SER A 22 -1.725 -1.999 -7.272 1.00 0.00 N ATOM 353 CA SER A 22 -1.862 -3.427 -7.553 1.00 0.00 C ATOM 354 C SER A 22 -1.823 -4.275 -6.298 1.00 0.00 C ATOM 355 O SER A 22 -2.473 -5.330 -6.216 1.00 0.00 O ATOM 356 CB SER A 22 -0.783 -3.884 -8.568 1.00 0.00 C ATOM 357 OG SER A 22 0.508 -3.328 -8.294 1.00 0.00 O ATOM 0 H SER A 22 -1.139 -1.503 -7.943 1.00 0.00 H new ATOM 0 HA SER A 22 -2.847 -3.575 -7.995 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.715 -4.972 -8.554 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.091 -3.597 -9.573 1.00 0.00 H new ATOM 0 HG SER A 22 1.151 -3.649 -8.961 1.00 0.00 H new ATOM 363 N LYS A 23 -1.033 -3.879 -5.318 1.00 0.00 N ATOM 364 CA LYS A 23 -1.043 -4.455 -3.976 1.00 0.00 C ATOM 365 C LYS A 23 -0.181 -5.690 -3.910 1.00 0.00 C ATOM 366 O LYS A 23 -0.726 -6.836 -3.931 1.00 0.00 O ATOM 367 CB LYS A 23 -2.514 -4.802 -3.550 1.00 0.00 C ATOM 368 CG LYS A 23 -3.374 -3.546 -3.265 1.00 0.00 C ATOM 369 CD LYS A 23 -4.863 -3.693 -3.590 1.00 0.00 C ATOM 370 CE LYS A 23 -5.558 -2.339 -3.391 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.224 -1.944 -4.646 1.00 0.00 N ATOM 0 H LYS A 23 -0.349 -3.131 -5.430 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.634 -3.717 -3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.986 -5.387 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.490 -5.429 -2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.272 -3.286 -2.212 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.973 -2.711 -3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.992 -4.034 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.316 -4.446 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.288 -2.407 -2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.829 -1.583 -3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.738 -1.052 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.511 -1.814 -5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.893 -2.687 -4.932 1.00 0.00 H new ATOM 385 N GLU A 24 1.132 -5.627 -3.860 1.00 0.00 N ATOM 386 CA GLU A 24 2.053 -6.772 -3.905 1.00 0.00 C ATOM 387 C GLU A 24 3.077 -6.637 -2.803 1.00 0.00 C ATOM 388 O GLU A 24 3.242 -5.570 -2.186 1.00 0.00 O ATOM 389 CB GLU A 24 2.695 -6.867 -5.321 1.00 0.00 C ATOM 390 CG GLU A 24 3.048 -5.567 -6.128 1.00 0.00 C ATOM 391 CD GLU A 24 4.002 -5.684 -7.317 1.00 0.00 C ATOM 392 OE1 GLU A 24 3.421 -6.239 -8.425 1.00 0.00 O ATOM 393 OE2 GLU A 24 5.077 -5.348 -7.298 1.00 0.00 O ATOM 0 H GLU A 24 1.624 -4.737 -3.783 1.00 0.00 H new ATOM 0 HA GLU A 24 1.517 -7.705 -3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.616 -7.441 -5.218 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.019 -7.456 -5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.114 -5.139 -6.493 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.476 -4.849 -5.429 1.00 0.00 H new ATOM 400 N LYS A 25 3.820 -7.700 -2.545 1.00 0.00 N ATOM 401 CA LYS A 25 4.659 -7.774 -1.350 1.00 0.00 C ATOM 402 C LYS A 25 6.098 -8.099 -1.667 1.00 0.00 C ATOM 403 O LYS A 25 6.408 -8.938 -2.526 1.00 0.00 O ATOM 404 CB LYS A 25 4.062 -8.834 -0.378 1.00 0.00 C ATOM 405 CG LYS A 25 2.602 -8.528 0.035 1.00 0.00 C ATOM 406 CD LYS A 25 1.584 -9.620 -0.305 1.00 0.00 C ATOM 407 CE LYS A 25 0.252 -9.299 0.390 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.715 -8.814 -0.610 1.00 0.00 N ATOM 0 H LYS A 25 3.863 -8.525 -3.143 1.00 0.00 H new ATOM 0 HA LYS A 25 4.663 -6.790 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.101 -9.815 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.682 -8.887 0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.575 -8.351 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.292 -7.602 -0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.441 -9.678 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.953 -10.593 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.136 -10.189 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.404 -8.544 1.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.618 -8.596 -0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.344 -7.955 -1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.867 -9.548 -1.331 1.00 0.00 H new ATOM 422 N PRO A 26 7.006 -7.442 -0.969 1.00 0.00 N ATOM 423 CA PRO A 26 6.746 -6.348 0.076 1.00 0.00 C ATOM 424 C PRO A 26 6.163 -5.052 -0.447 1.00 0.00 C ATOM 425 O PRO A 26 5.196 -4.497 0.117 1.00 0.00 O ATOM 426 CB PRO A 26 8.096 -6.040 0.710 1.00 0.00 C ATOM 427 CG PRO A 26 9.042 -6.315 -0.475 1.00 0.00 C ATOM 428 CD PRO A 26 8.477 -7.625 -1.047 1.00 0.00 C ATOM 0 HA PRO A 26 5.992 -6.736 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.162 -5.010 1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.307 -6.682 1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 26 9.021 -5.509 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.077 -6.425 -0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.806 -7.788 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.804 -8.488 -0.467 1.00 0.00 H new ATOM 436 N LYS A 27 6.723 -4.510 -1.508 1.00 0.00 N ATOM 437 CA LYS A 27 6.310 -3.229 -2.085 1.00 0.00 C ATOM 438 C LYS A 27 5.512 -3.470 -3.343 1.00 0.00 C ATOM 439 O LYS A 27 5.695 -4.517 -4.010 1.00 0.00 O ATOM 440 CB LYS A 27 7.581 -2.377 -2.373 1.00 0.00 C ATOM 441 CG LYS A 27 8.892 -3.024 -1.857 1.00 0.00 C ATOM 442 CD LYS A 27 9.858 -2.069 -1.152 1.00 0.00 C ATOM 443 CE LYS A 27 9.944 -2.442 0.334 1.00 0.00 C ATOM 444 NZ LYS A 27 11.271 -3.017 0.619 1.00 0.00 N ATOM 0 H LYS A 27 7.494 -4.949 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 27 5.674 -2.685 -1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.664 -2.215 -3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.463 -1.397 -1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.634 -3.828 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.409 -3.481 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.845 -2.127 -1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.515 -1.040 -1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.778 -1.560 0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.163 -3.159 0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.331 -3.270 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.412 -3.869 0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.008 -2.318 0.394 1.00 0.00 H new ATOM 458 N CYS A 28 4.598 -2.577 -3.680 1.00 0.00 N ATOM 459 CA CYS A 28 3.960 -2.630 -4.992 1.00 0.00 C ATOM 460 C CYS A 28 5.032 -2.640 -6.067 1.00 0.00 C ATOM 461 O CYS A 28 6.253 -2.650 -5.811 1.00 0.00 O ATOM 462 CB CYS A 28 2.991 -1.440 -5.196 1.00 0.00 C ATOM 463 SG CYS A 28 3.489 0.128 -4.430 1.00 0.00 S ATOM 0 H CYS A 28 4.282 -1.817 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 28 3.369 -3.543 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.868 -1.276 -6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.014 -1.720 -4.802 1.00 0.00 H new ATOM 0 HG CYS A 28 2.691 0.400 -3.440 1.00 0.00 H new ATOM 468 N ALA A 29 4.602 -2.595 -7.314 1.00 0.00 N ATOM 469 CA ALA A 29 5.511 -2.361 -8.434 1.00 0.00 C ATOM 470 C ALA A 29 6.215 -1.026 -8.251 1.00 0.00 C ATOM 471 O ALA A 29 7.408 -0.845 -8.517 1.00 0.00 O ATOM 472 CB ALA A 29 4.671 -2.394 -9.720 1.00 0.00 C ATOM 0 H ALA A 29 3.626 -2.717 -7.583 1.00 0.00 H new ATOM 0 HA ALA A 29 6.286 -3.126 -8.489 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.317 -2.223 -10.581 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.190 -3.367 -9.815 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.909 -1.615 -9.677 1.00 0.00 H new ATOM 478 N LYS A 30 5.446 -0.039 -7.821 1.00 0.00 N ATOM 479 CA LYS A 30 5.926 1.314 -7.547 1.00 0.00 C ATOM 480 C LYS A 30 7.178 1.394 -6.696 1.00 0.00 C ATOM 481 O LYS A 30 8.252 1.798 -7.156 1.00 0.00 O ATOM 482 CB LYS A 30 4.798 2.100 -6.800 1.00 0.00 C ATOM 483 CG LYS A 30 4.593 3.558 -7.272 1.00 0.00 C ATOM 484 CD LYS A 30 5.287 3.934 -8.581 1.00 0.00 C ATOM 485 CE LYS A 30 4.585 5.127 -9.241 1.00 0.00 C ATOM 486 NZ LYS A 30 4.747 5.036 -10.705 1.00 0.00 N ATOM 0 H LYS A 30 4.448 -0.154 -7.648 1.00 0.00 H new ATOM 0 HA LYS A 30 6.181 1.737 -8.519 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.859 1.560 -6.921 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.027 2.108 -5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.524 3.737 -7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.948 4.228 -6.488 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.331 4.181 -8.388 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.282 3.081 -9.260 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.527 5.132 -8.980 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.008 6.062 -8.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.272 5.843 -11.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.759 5.051 -10.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.324 4.150 -11.047 1.00 0.00 H new ATOM 500 N CYS A 31 7.021 1.099 -5.417 1.00 0.00 N ATOM 501 CA CYS A 31 8.082 1.314 -4.435 1.00 0.00 C ATOM 502 C CYS A 31 9.303 0.493 -4.787 1.00 0.00 C ATOM 503 O CYS A 31 10.443 0.966 -4.706 1.00 0.00 O ATOM 504 CB CYS A 31 7.523 1.039 -3.021 1.00 0.00 C ATOM 505 SG CYS A 31 6.033 2.016 -2.711 1.00 0.00 S ATOM 0 H CYS A 31 6.164 0.707 -5.027 1.00 0.00 H new ATOM 0 HA CYS A 31 8.417 2.351 -4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.295 -0.022 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.280 1.277 -2.274 1.00 0.00 H new ATOM 0 HG CYS A 31 5.014 1.447 -3.284 1.00 0.00 H new ATOM 510 N LEU A 32 9.077 -0.723 -5.248 1.00 0.00 N ATOM 511 CA LEU A 32 10.188 -1.591 -5.652 1.00 0.00 C ATOM 512 C LEU A 32 11.026 -0.889 -6.710 1.00 0.00 C ATOM 513 O LEU A 32 12.263 -0.876 -6.671 1.00 0.00 O ATOM 514 CB LEU A 32 9.650 -2.964 -6.137 1.00 0.00 C ATOM 515 CG LEU A 32 10.574 -4.207 -6.054 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.274 -5.085 -4.825 1.00 0.00 C ATOM 517 CD2 LEU A 32 10.434 -5.052 -7.330 1.00 0.00 C ATOM 0 H LEU A 32 8.150 -1.136 -5.354 1.00 0.00 H new ATOM 0 HA LEU A 32 10.834 -1.788 -4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.749 -3.185 -5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.346 -2.849 -7.177 1.00 0.00 H new ATOM 0 HG LEU A 32 11.595 -3.838 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.949 -5.941 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.417 -4.500 -3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.243 -5.436 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 32 11.086 -5.923 -7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.400 -5.380 -7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 32 10.716 -4.453 -8.196 1.00 0.00 H new ATOM 529 N LYS A 33 10.335 -0.228 -7.619 1.00 0.00 N ATOM 530 CA LYS A 33 11.000 0.401 -8.761 1.00 0.00 C ATOM 531 C LYS A 33 11.810 1.605 -8.322 1.00 0.00 C ATOM 532 O LYS A 33 12.824 1.977 -8.926 1.00 0.00 O ATOM 533 CB LYS A 33 9.946 0.799 -9.830 1.00 0.00 C ATOM 534 CG LYS A 33 9.371 -0.413 -10.606 1.00 0.00 C ATOM 535 CD LYS A 33 8.859 -0.109 -12.016 1.00 0.00 C ATOM 536 CE LYS A 33 7.540 -0.859 -12.248 1.00 0.00 C ATOM 537 NZ LYS A 33 7.694 -1.788 -13.381 1.00 0.00 N ATOM 0 H LYS A 33 9.322 -0.109 -7.597 1.00 0.00 H new ATOM 0 HA LYS A 33 11.692 -0.316 -9.202 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.128 1.331 -9.343 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.401 1.492 -10.538 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.145 -1.178 -10.676 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.553 -0.839 -10.025 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.707 0.964 -12.137 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.598 -0.412 -12.757 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.259 -1.408 -11.349 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.738 -0.150 -12.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.800 -2.296 -13.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.943 -1.253 -14.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.448 -2.472 -13.169 1.00 0.00 H new ATOM 551 N ASN A 34 11.349 2.250 -7.268 1.00 0.00 N ATOM 552 CA ASN A 34 11.934 3.493 -6.778 1.00 0.00 C ATOM 553 C ASN A 34 12.449 3.359 -5.359 1.00 0.00 C ATOM 554 O ASN A 34 12.466 4.360 -4.620 1.00 0.00 O ATOM 555 CB ASN A 34 10.859 4.630 -6.825 1.00 0.00 C ATOM 556 CG ASN A 34 10.514 5.284 -8.168 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.568 4.562 -9.251 1.00 0.00 O flip ATOM 558 ND2 ASN A 34 10.171 6.455 -8.251 1.00 0.00 N flip ATOM 0 H ASN A 34 10.552 1.927 -6.720 1.00 0.00 H new ATOM 0 HA ASN A 34 12.779 3.735 -7.422 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.935 4.224 -6.412 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.189 5.421 -6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.124 7.033 -7.412 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.932 6.853 -9.159 1.00 0.00 H new ATOM 565 N ASN A 35 12.813 2.170 -4.926 1.00 0.00 N ATOM 566 CA ASN A 35 13.442 1.936 -3.620 1.00 0.00 C ATOM 567 C ASN A 35 12.813 2.792 -2.527 1.00 0.00 C ATOM 568 O ASN A 35 13.395 3.676 -1.888 1.00 0.00 O ATOM 569 CB ASN A 35 14.982 2.117 -3.736 1.00 0.00 C ATOM 570 CG ASN A 35 15.837 3.295 -3.262 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.370 4.504 -3.370 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.977 3.157 -2.796 1.00 0.00 N flip ATOM 0 H ASN A 35 12.683 1.318 -5.472 1.00 0.00 H new ATOM 0 HA ASN A 35 13.258 0.905 -3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.407 1.243 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.199 2.020 -4.800 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.378 2.224 -2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.515 3.976 -2.513 1.00 0.00 H new ATOM 579 N TRP A 36 11.555 2.478 -2.247 1.00 0.00 N ATOM 580 CA TRP A 36 10.689 3.265 -1.366 1.00 0.00 C ATOM 581 C TRP A 36 10.248 2.431 -0.186 1.00 0.00 C ATOM 582 O TRP A 36 10.484 1.207 -0.128 1.00 0.00 O ATOM 583 CB TRP A 36 9.452 3.733 -2.188 1.00 0.00 C ATOM 584 CG TRP A 36 9.691 4.927 -3.120 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.766 5.836 -3.036 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.926 5.340 -4.191 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.683 6.827 -4.033 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.531 6.501 -4.733 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.760 4.791 -4.783 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.941 7.154 -5.837 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.231 5.419 -5.911 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.799 6.597 -6.419 1.00 0.00 C ATOM 0 H TRP A 36 11.095 1.653 -2.632 1.00 0.00 H new ATOM 0 HA TRP A 36 11.232 4.130 -0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.096 2.894 -2.786 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.653 3.991 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.554 5.779 -2.300 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.322 7.604 -4.201 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.293 3.909 -4.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.365 8.068 -6.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.369 4.991 -6.402 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.347 7.081 -7.272 1.00 0.00 H new ATOM 603 N GLU A 37 9.573 3.045 0.767 1.00 0.00 N ATOM 604 CA GLU A 37 9.187 2.359 2.000 1.00 0.00 C ATOM 605 C GLU A 37 7.701 2.086 2.019 1.00 0.00 C ATOM 606 O GLU A 37 6.939 2.655 2.811 1.00 0.00 O ATOM 607 CB GLU A 37 9.639 3.228 3.206 1.00 0.00 C ATOM 608 CG GLU A 37 9.695 2.538 4.609 1.00 0.00 C ATOM 609 CD GLU A 37 10.034 1.048 4.689 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.511 0.262 4.075 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.030 0.760 5.575 1.00 0.00 O ATOM 0 H GLU A 37 9.277 4.020 0.717 1.00 0.00 H new ATOM 0 HA GLU A 37 9.678 1.388 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.631 3.622 2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.965 4.082 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.428 3.075 5.211 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.725 2.681 5.085 1.00 0.00 H new ATOM 618 N CYS A 38 7.263 1.233 1.112 1.00 0.00 N ATOM 619 CA CYS A 38 5.896 0.723 1.083 1.00 0.00 C ATOM 620 C CYS A 38 5.394 0.410 2.477 1.00 0.00 C ATOM 621 O CYS A 38 5.668 -0.641 3.068 1.00 0.00 O ATOM 622 CB CYS A 38 5.848 -0.497 0.142 1.00 0.00 C ATOM 623 SG CYS A 38 4.133 -0.886 -0.290 1.00 0.00 S ATOM 0 H CYS A 38 7.851 0.867 0.363 1.00 0.00 H new ATOM 0 HA CYS A 38 5.221 1.486 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.421 -0.291 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.313 -1.356 0.625 1.00 0.00 H new ATOM 0 HG CYS A 38 3.913 -2.153 -0.096 1.00 0.00 H new ATOM 628 N ARG A 39 4.626 1.338 3.024 1.00 0.00 N ATOM 629 CA ARG A 39 3.973 1.166 4.318 1.00 0.00 C ATOM 630 C ARG A 39 2.538 0.707 4.178 1.00 0.00 C ATOM 631 O ARG A 39 1.591 1.446 3.886 1.00 0.00 O ATOM 632 CB ARG A 39 4.072 2.501 5.113 1.00 0.00 C ATOM 633 CG ARG A 39 3.276 2.518 6.445 1.00 0.00 C ATOM 634 CD ARG A 39 4.089 3.061 7.627 1.00 0.00 C ATOM 635 NE ARG A 39 5.161 3.944 7.101 1.00 0.00 N ATOM 636 CZ ARG A 39 6.431 3.604 6.925 1.00 0.00 C ATOM 637 NH1 ARG A 39 6.919 2.427 7.185 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.229 4.504 6.468 1.00 0.00 N ATOM 0 H ARG A 39 4.435 2.238 2.583 1.00 0.00 H new ATOM 0 HA ARG A 39 4.486 0.377 4.868 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.121 2.704 5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.714 3.313 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.381 3.126 6.318 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.944 1.506 6.675 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.443 3.615 8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.522 2.239 8.197 1.00 0.00 H new ATOM 0 HE ARG A 39 4.897 4.897 6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.312 1.693 7.550 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.908 2.238 7.024 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.877 5.437 6.256 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.214 4.284 6.318 1.00 0.00 H new