USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 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 -148:sc= 0.494 USER MOD Set 1.2: A 14 CYS SG : rot 96:sc= -5.74! USER MOD Set 1.3: A 21 CYS SG : rot 128:sc= 0.255 USER MOD Set 1.4: A 28 CYS SG : rot 180:sc= 0.871 USER MOD Set 1.5: A 31 CYS SG : rot 80:sc= 0.42 USER MOD Set 1.6: A 38 CYS SG : rot -55:sc= -2.96! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 156:sc= 0.5 USER MOD Single : A 23 LYS NZ :NH3+ -116:sc= -0.376 (180deg=-1.01) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0636 (180deg=-0.607) 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 : amide:sc= -1.13 X(o=-1.1,f=-1.1) USER MOD Single : A 35 ASN :FLIP amide:sc= -1.05 F(o=-2.4!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 153 N ALA A 10 -3.758 -0.901 0.810 1.00 0.00 N ATOM 154 CA ALA A 10 -3.003 -0.124 -0.181 1.00 0.00 C ATOM 155 C ALA A 10 -1.988 0.724 0.556 1.00 0.00 C ATOM 156 O ALA A 10 -2.285 1.254 1.649 1.00 0.00 O ATOM 157 CB ALA A 10 -3.948 0.712 -1.060 1.00 0.00 C ATOM 0 HA ALA A 10 -2.473 -0.788 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.364 1.278 -1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.637 0.050 -1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.514 1.401 -0.433 1.00 0.00 H new ATOM 163 N CYS A 11 -0.791 0.873 0.033 1.00 0.00 N ATOM 164 CA CYS A 11 0.333 1.424 0.783 1.00 0.00 C ATOM 165 C CYS A 11 0.293 2.927 0.946 1.00 0.00 C ATOM 166 O CYS A 11 -0.492 3.670 0.345 1.00 0.00 O ATOM 167 CB CYS A 11 1.628 0.972 0.065 1.00 0.00 C ATOM 168 SG CYS A 11 1.796 1.810 -1.523 1.00 0.00 S ATOM 0 H CYS A 11 -0.562 0.617 -0.927 1.00 0.00 H new ATOM 0 HA CYS A 11 0.286 1.044 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.493 1.190 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.609 -0.107 -0.087 1.00 0.00 H new ATOM 0 HG CYS A 11 2.406 1.028 -2.364 1.00 0.00 H new ATOM 173 N ASP A 12 1.217 3.420 1.771 1.00 0.00 N ATOM 174 CA ASP A 12 1.311 4.847 2.079 1.00 0.00 C ATOM 175 C ASP A 12 1.825 5.651 0.907 1.00 0.00 C ATOM 176 O ASP A 12 1.431 6.811 0.696 1.00 0.00 O ATOM 177 CB ASP A 12 2.188 5.067 3.344 1.00 0.00 C ATOM 178 CG ASP A 12 1.851 6.287 4.213 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.638 6.176 4.834 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.539 7.169 4.327 1.00 0.00 O ATOM 0 H ASP A 12 1.917 2.846 2.242 1.00 0.00 H new ATOM 0 HA ASP A 12 0.304 5.209 2.286 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.116 4.175 3.967 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.227 5.152 3.027 1.00 0.00 H new ATOM 185 N ILE A 13 2.743 5.089 0.145 1.00 0.00 N ATOM 186 CA ILE A 13 3.289 5.756 -1.035 1.00 0.00 C ATOM 187 C ILE A 13 2.230 6.094 -2.057 1.00 0.00 C ATOM 188 O ILE A 13 2.371 7.052 -2.826 1.00 0.00 O ATOM 189 CB ILE A 13 4.454 4.908 -1.695 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.847 5.172 -1.028 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.625 5.144 -3.229 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.218 6.674 -1.020 1.00 0.00 C ATOM 0 H ILE A 13 3.134 4.163 0.319 1.00 0.00 H new ATOM 0 HA ILE A 13 3.707 6.700 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 13 4.137 3.879 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.834 4.798 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.615 4.613 -1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.442 4.527 -3.603 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.702 4.875 -3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.850 6.195 -3.413 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.191 6.806 -0.548 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.259 7.044 -2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.466 7.232 -0.462 1.00 0.00 H new ATOM 204 N CYS A 14 1.210 5.263 -2.157 1.00 0.00 N ATOM 205 CA CYS A 14 0.196 5.404 -3.196 1.00 0.00 C ATOM 206 C CYS A 14 -0.806 6.474 -2.835 1.00 0.00 C ATOM 207 O CYS A 14 -1.324 7.190 -3.708 1.00 0.00 O ATOM 208 CB CYS A 14 -0.453 4.031 -3.455 1.00 0.00 C ATOM 209 SG CYS A 14 0.550 3.089 -4.643 1.00 0.00 S ATOM 0 H CYS A 14 1.057 4.475 -1.527 1.00 0.00 H new ATOM 0 HA CYS A 14 0.659 5.735 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.540 3.478 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.463 4.163 -3.843 1.00 0.00 H new ATOM 0 HG CYS A 14 1.356 2.298 -3.999 1.00 0.00 H new ATOM 214 N ARG A 15 -1.140 6.580 -1.563 1.00 0.00 N ATOM 215 CA ARG A 15 -1.948 7.711 -1.093 1.00 0.00 C ATOM 216 C ARG A 15 -1.326 9.037 -1.463 1.00 0.00 C ATOM 217 O ARG A 15 -1.915 9.858 -2.195 1.00 0.00 O ATOM 218 CB ARG A 15 -2.181 7.592 0.436 1.00 0.00 C ATOM 219 CG ARG A 15 -1.236 6.668 1.245 1.00 0.00 C ATOM 220 CD ARG A 15 -0.653 7.370 2.483 1.00 0.00 C ATOM 221 NE ARG A 15 -1.772 7.699 3.401 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.802 8.725 4.242 1.00 0.00 C ATOM 223 NH1 ARG A 15 -0.845 9.594 4.374 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.851 8.862 4.973 1.00 0.00 N ATOM 0 H ARG A 15 -0.874 5.913 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.915 7.675 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.116 8.593 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.202 7.245 0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.782 5.778 1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.422 6.333 0.603 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.070 6.724 2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.122 8.276 2.191 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.586 7.085 3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.000 9.512 3.809 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.939 10.358 5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.619 8.196 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.915 9.637 5.633 1.00 0.00 H new ATOM 238 N LEU A 16 -0.106 9.280 -1.029 1.00 0.00 N ATOM 239 CA LEU A 16 0.552 10.581 -1.128 1.00 0.00 C ATOM 240 C LEU A 16 0.691 10.987 -2.580 1.00 0.00 C ATOM 241 O LEU A 16 0.266 12.061 -3.020 1.00 0.00 O ATOM 242 CB LEU A 16 1.948 10.547 -0.437 1.00 0.00 C ATOM 243 CG LEU A 16 1.994 10.389 1.106 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.451 10.281 1.582 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.298 11.547 1.842 1.00 0.00 C ATOM 0 H LEU A 16 0.474 8.567 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.064 11.319 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.517 9.726 -0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.470 11.469 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 16 1.451 9.475 1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.472 10.170 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.922 9.413 1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.994 11.182 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.361 11.384 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.789 12.487 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.251 11.592 1.542 1.00 0.00 H new ATOM 257 N LYS A 17 1.303 10.103 -3.350 1.00 0.00 N ATOM 258 CA LYS A 17 1.641 10.383 -4.743 1.00 0.00 C ATOM 259 C LYS A 17 0.432 10.297 -5.649 1.00 0.00 C ATOM 260 O LYS A 17 0.415 10.829 -6.765 1.00 0.00 O ATOM 261 CB LYS A 17 2.735 9.381 -5.209 1.00 0.00 C ATOM 262 CG LYS A 17 4.173 9.958 -5.211 1.00 0.00 C ATOM 263 CD LYS A 17 4.637 10.520 -6.558 1.00 0.00 C ATOM 264 CE LYS A 17 6.158 10.352 -6.678 1.00 0.00 C ATOM 265 NZ LYS A 17 6.744 11.585 -7.235 1.00 0.00 N ATOM 0 H LYS A 17 1.580 9.174 -3.033 1.00 0.00 H new ATOM 0 HA LYS A 17 2.015 11.405 -4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.709 8.506 -4.560 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.492 9.039 -6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.233 10.749 -4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.865 9.174 -4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.136 10.000 -7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.368 11.573 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.590 10.140 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.392 9.503 -7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.775 11.473 -7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.340 11.767 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.532 12.385 -6.606 1.00 0.00 H new ATOM 279 N LYS A 18 -0.585 9.598 -5.184 1.00 0.00 N ATOM 280 CA LYS A 18 -1.727 9.262 -6.031 1.00 0.00 C ATOM 281 C LYS A 18 -1.243 8.466 -7.235 1.00 0.00 C ATOM 282 O LYS A 18 -1.217 8.921 -8.384 1.00 0.00 O ATOM 283 CB LYS A 18 -2.516 10.514 -6.495 1.00 0.00 C ATOM 284 CG LYS A 18 -3.565 10.978 -5.449 1.00 0.00 C ATOM 285 CD LYS A 18 -3.879 12.475 -5.454 1.00 0.00 C ATOM 286 CE LYS A 18 -4.959 12.768 -4.403 1.00 0.00 C ATOM 287 NZ LYS A 18 -5.062 14.224 -4.201 1.00 0.00 N ATOM 0 H LYS A 18 -0.650 9.250 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.416 8.662 -5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.818 11.328 -6.690 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.019 10.294 -7.436 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.491 10.429 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.210 10.702 -4.456 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.978 13.048 -5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.222 12.783 -6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.918 12.366 -4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.710 12.276 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.793 14.425 -3.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.148 14.594 -3.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.318 14.682 -5.099 1.00 0.00 H new ATOM 301 N LEU A 19 -0.876 7.228 -6.963 1.00 0.00 N ATOM 302 CA LEU A 19 -0.363 6.303 -7.966 1.00 0.00 C ATOM 303 C LEU A 19 -1.144 5.002 -7.925 1.00 0.00 C ATOM 304 O LEU A 19 -2.093 4.821 -7.151 1.00 0.00 O ATOM 305 CB LEU A 19 1.154 6.026 -7.766 1.00 0.00 C ATOM 306 CG LEU A 19 2.018 6.880 -6.797 1.00 0.00 C ATOM 307 CD1 LEU A 19 2.689 5.966 -5.761 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.107 7.708 -7.502 1.00 0.00 C ATOM 0 H LEU A 19 -0.925 6.827 -6.026 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.489 6.767 -8.944 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.246 4.990 -7.441 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.620 6.095 -8.749 1.00 0.00 H new ATOM 0 HG LEU A 19 1.334 7.585 -6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.294 6.568 -5.083 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.924 5.437 -5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.326 5.243 -6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.668 8.277 -6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.784 7.040 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.641 8.394 -8.210 1.00 0.00 H new ATOM 320 N LYS A 20 -0.765 4.073 -8.785 1.00 0.00 N ATOM 321 CA LYS A 20 -1.491 2.814 -8.939 1.00 0.00 C ATOM 322 C LYS A 20 -0.970 1.768 -7.981 1.00 0.00 C ATOM 323 O LYS A 20 0.258 1.619 -7.818 1.00 0.00 O ATOM 324 CB LYS A 20 -1.363 2.325 -10.408 1.00 0.00 C ATOM 325 CG LYS A 20 0.107 2.061 -10.826 1.00 0.00 C ATOM 326 CD LYS A 20 0.423 2.342 -12.298 1.00 0.00 C ATOM 327 CE LYS A 20 -0.847 2.138 -13.135 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.475 1.688 -14.488 1.00 0.00 N ATOM 0 H LYS A 20 0.048 4.164 -9.394 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.542 2.980 -8.704 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.942 1.410 -10.534 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.797 3.071 -11.074 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.761 2.675 -10.206 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.349 1.020 -10.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.790 3.362 -12.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.213 1.677 -12.646 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.494 1.401 -12.660 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.412 3.069 -13.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.335 1.549 -15.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.126 2.406 -14.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.046 0.790 -14.424 1.00 0.00 H new ATOM 342 N CYS A 21 -1.860 1.007 -7.354 1.00 0.00 N ATOM 343 CA CYS A 21 -1.436 0.092 -6.292 1.00 0.00 C ATOM 344 C CYS A 21 -2.163 -1.229 -6.244 1.00 0.00 C ATOM 345 O CYS A 21 -3.056 -1.455 -5.400 1.00 0.00 O ATOM 346 CB CYS A 21 -1.570 0.842 -4.942 1.00 0.00 C ATOM 347 SG CYS A 21 -0.751 -0.110 -3.638 1.00 0.00 S ATOM 0 H CYS A 21 -2.860 1.001 -7.554 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.404 -0.188 -6.506 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.123 1.833 -5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.622 0.985 -4.696 1.00 0.00 H new ATOM 0 HG CYS A 21 0.085 0.656 -3.001 1.00 0.00 H new ATOM 352 N SER A 22 -1.824 -2.144 -7.129 1.00 0.00 N ATOM 353 CA SER A 22 -2.206 -3.543 -6.981 1.00 0.00 C ATOM 354 C SER A 22 -2.023 -4.055 -5.564 1.00 0.00 C ATOM 355 O SER A 22 -2.649 -5.067 -5.183 1.00 0.00 O ATOM 356 CB SER A 22 -1.430 -4.427 -7.993 1.00 0.00 C ATOM 357 OG SER A 22 -0.042 -4.087 -8.071 1.00 0.00 O ATOM 0 H SER A 22 -1.279 -1.946 -7.968 1.00 0.00 H new ATOM 0 HA SER A 22 -3.272 -3.607 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.528 -5.474 -7.705 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.881 -4.324 -8.980 1.00 0.00 H new ATOM 0 HG SER A 22 0.466 -4.859 -8.396 1.00 0.00 H new ATOM 363 N LYS A 23 -1.178 -3.441 -4.762 1.00 0.00 N ATOM 364 CA LYS A 23 -0.949 -3.833 -3.369 1.00 0.00 C ATOM 365 C LYS A 23 -0.245 -5.170 -3.275 1.00 0.00 C ATOM 366 O LYS A 23 -0.434 -5.969 -2.343 1.00 0.00 O ATOM 367 CB LYS A 23 -2.301 -3.773 -2.606 1.00 0.00 C ATOM 368 CG LYS A 23 -3.073 -5.109 -2.481 1.00 0.00 C ATOM 369 CD LYS A 23 -4.585 -4.961 -2.292 1.00 0.00 C ATOM 370 CE LYS A 23 -4.877 -3.615 -1.613 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.376 -2.658 -2.615 1.00 0.00 N ATOM 0 H LYS A 23 -0.617 -2.641 -5.056 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.267 -3.133 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.112 -3.391 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.945 -3.050 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.889 -5.704 -3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.669 -5.669 -1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.091 -5.014 -3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.970 -5.780 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.615 -3.747 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.972 -3.228 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.703 -1.871 -2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.478 -3.137 -3.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.300 -2.289 -2.313 1.00 0.00 H new ATOM 385 N GLU A 24 0.571 -5.474 -4.267 1.00 0.00 N ATOM 386 CA GLU A 24 1.575 -6.530 -4.200 1.00 0.00 C ATOM 387 C GLU A 24 2.534 -6.287 -3.053 1.00 0.00 C ATOM 388 O GLU A 24 2.685 -5.173 -2.538 1.00 0.00 O ATOM 389 CB GLU A 24 2.329 -6.617 -5.560 1.00 0.00 C ATOM 390 CG GLU A 24 2.504 -5.322 -6.424 1.00 0.00 C ATOM 391 CD GLU A 24 2.679 -5.492 -7.940 1.00 0.00 C ATOM 392 OE1 GLU A 24 1.645 -6.145 -8.538 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.581 -5.112 -8.497 1.00 0.00 O ATOM 0 H GLU A 24 0.557 -4.986 -5.163 1.00 0.00 H new ATOM 0 HA GLU A 24 1.081 -7.484 -4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.324 -7.013 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.812 -7.354 -6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.634 -4.687 -6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.371 -4.781 -6.045 1.00 0.00 H new ATOM 400 N LYS A 25 3.236 -7.335 -2.662 1.00 0.00 N ATOM 401 CA LYS A 25 4.019 -7.336 -1.429 1.00 0.00 C ATOM 402 C LYS A 25 5.394 -7.933 -1.625 1.00 0.00 C ATOM 403 O LYS A 25 5.617 -8.766 -2.520 1.00 0.00 O ATOM 404 CB LYS A 25 3.242 -8.139 -0.345 1.00 0.00 C ATOM 405 CG LYS A 25 1.861 -7.538 0.017 1.00 0.00 C ATOM 406 CD LYS A 25 1.082 -8.315 1.084 1.00 0.00 C ATOM 407 CE LYS A 25 0.960 -9.783 0.655 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.313 -10.341 1.148 1.00 0.00 N ATOM 0 H LYS A 25 3.283 -8.209 -3.185 1.00 0.00 H new ATOM 0 HA LYS A 25 4.162 -6.302 -1.114 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.101 -9.161 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.851 -8.194 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.005 -6.515 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.255 -7.484 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.592 -8.246 2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.092 -7.880 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.005 -9.859 -0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.797 -10.358 1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.392 -11.336 0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.339 -10.282 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.107 -9.799 0.751 1.00 0.00 H new ATOM 422 N PRO A 26 6.332 -7.530 -0.792 1.00 0.00 N ATOM 423 CA PRO A 26 6.194 -6.469 0.304 1.00 0.00 C ATOM 424 C PRO A 26 5.926 -5.061 -0.184 1.00 0.00 C ATOM 425 O PRO A 26 5.106 -4.322 0.396 1.00 0.00 O ATOM 426 CB PRO A 26 7.518 -6.465 1.057 1.00 0.00 C ATOM 427 CG PRO A 26 8.496 -6.883 -0.059 1.00 0.00 C ATOM 428 CD PRO A 26 7.732 -8.025 -0.744 1.00 0.00 C ATOM 0 HA PRO A 26 5.326 -6.735 0.907 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.756 -5.483 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.520 -7.167 1.891 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.705 -6.063 -0.746 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.454 -7.216 0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.121 -8.225 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.809 -8.954 -0.180 1.00 0.00 H new ATOM 436 N LYS A 27 6.592 -4.639 -1.237 1.00 0.00 N ATOM 437 CA LYS A 27 6.316 -3.367 -1.911 1.00 0.00 C ATOM 438 C LYS A 27 5.619 -3.644 -3.220 1.00 0.00 C ATOM 439 O LYS A 27 5.881 -4.686 -3.862 1.00 0.00 O ATOM 440 CB LYS A 27 7.645 -2.591 -2.131 1.00 0.00 C ATOM 441 CG LYS A 27 8.870 -3.524 -2.297 1.00 0.00 C ATOM 442 CD LYS A 27 9.737 -3.229 -3.524 1.00 0.00 C ATOM 443 CE LYS A 27 10.874 -4.260 -3.591 1.00 0.00 C ATOM 444 NZ LYS A 27 11.758 -4.082 -2.427 1.00 0.00 N ATOM 0 H LYS A 27 7.352 -5.169 -1.663 1.00 0.00 H new ATOM 0 HA LYS A 27 5.664 -2.748 -1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.550 -1.963 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.815 -1.925 -1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.490 -3.449 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.520 -4.554 -2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.134 -3.274 -4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.146 -2.221 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.465 -5.270 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.439 -4.136 -4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.682 -4.516 -2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.885 -3.067 -2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.332 -4.537 -1.595 1.00 0.00 H new ATOM 458 N CYS A 28 4.706 -2.780 -3.620 1.00 0.00 N ATOM 459 CA CYS A 28 4.137 -2.873 -4.959 1.00 0.00 C ATOM 460 C CYS A 28 5.255 -2.893 -5.985 1.00 0.00 C ATOM 461 O CYS A 28 6.457 -2.826 -5.679 1.00 0.00 O ATOM 462 CB CYS A 28 3.153 -1.708 -5.235 1.00 0.00 C ATOM 463 SG CYS A 28 3.593 -0.120 -4.493 1.00 0.00 S ATOM 0 H CYS A 28 4.344 -2.015 -3.050 1.00 0.00 H new ATOM 0 HA CYS A 28 3.568 -3.800 -5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.070 -1.574 -6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.166 -1.997 -4.873 1.00 0.00 H new ATOM 0 HG CYS A 28 2.693 0.767 -4.800 1.00 0.00 H new ATOM 468 N ALA A 29 4.868 -2.940 -7.246 1.00 0.00 N ATOM 469 CA ALA A 29 5.804 -2.734 -8.346 1.00 0.00 C ATOM 470 C ALA A 29 6.497 -1.388 -8.178 1.00 0.00 C ATOM 471 O ALA A 29 7.702 -1.232 -8.394 1.00 0.00 O ATOM 472 CB ALA A 29 4.993 -2.778 -9.651 1.00 0.00 C ATOM 0 H ALA A 29 3.908 -3.120 -7.539 1.00 0.00 H new ATOM 0 HA ALA A 29 6.575 -3.504 -8.362 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.660 -2.627 -10.499 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.503 -3.747 -9.742 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.239 -1.991 -9.638 1.00 0.00 H new ATOM 478 N LYS A 30 5.697 -0.396 -7.832 1.00 0.00 N ATOM 479 CA LYS A 30 6.129 1.007 -7.862 1.00 0.00 C ATOM 480 C LYS A 30 7.077 1.434 -6.771 1.00 0.00 C ATOM 481 O LYS A 30 7.976 2.301 -7.053 1.00 0.00 O ATOM 482 CB LYS A 30 4.843 1.892 -7.913 1.00 0.00 C ATOM 483 CG LYS A 30 4.739 3.191 -7.080 1.00 0.00 C ATOM 484 CD LYS A 30 4.782 4.467 -7.944 1.00 0.00 C ATOM 485 CE LYS A 30 6.110 4.502 -8.710 1.00 0.00 C ATOM 486 NZ LYS A 30 5.858 4.851 -10.119 1.00 0.00 N ATOM 0 H LYS A 30 4.734 -0.529 -7.523 1.00 0.00 H new ATOM 0 HA LYS A 30 6.741 1.139 -8.754 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.686 2.167 -8.956 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.006 1.257 -7.621 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.810 3.177 -6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.556 3.220 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.944 4.479 -8.641 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.686 5.352 -7.315 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.783 5.231 -8.259 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.603 3.532 -8.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.759 4.874 -10.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.231 4.139 -10.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.405 5.786 -10.169 1.00 0.00 H new ATOM 500 N CYS A 31 6.992 0.984 -5.537 1.00 0.00 N ATOM 501 CA CYS A 31 8.030 1.250 -4.535 1.00 0.00 C ATOM 502 C CYS A 31 9.306 0.545 -4.960 1.00 0.00 C ATOM 503 O CYS A 31 10.408 1.100 -4.886 1.00 0.00 O ATOM 504 CB CYS A 31 7.535 0.867 -3.125 1.00 0.00 C ATOM 505 SG CYS A 31 6.044 1.796 -2.703 1.00 0.00 S ATOM 0 H CYS A 31 6.211 0.426 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 31 8.254 2.315 -4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.328 -0.202 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.316 1.069 -2.392 1.00 0.00 H new ATOM 0 HG CYS A 31 5.014 1.246 -3.274 1.00 0.00 H new ATOM 510 N LEU A 32 9.143 -0.655 -5.484 1.00 0.00 N ATOM 511 CA LEU A 32 10.292 -1.415 -5.986 1.00 0.00 C ATOM 512 C LEU A 32 11.041 -0.608 -7.030 1.00 0.00 C ATOM 513 O LEU A 32 12.277 -0.592 -7.086 1.00 0.00 O ATOM 514 CB LEU A 32 9.840 -2.795 -6.537 1.00 0.00 C ATOM 515 CG LEU A 32 10.926 -3.874 -6.807 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.260 -5.221 -7.126 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.879 -3.487 -7.949 1.00 0.00 C ATOM 0 H LEU A 32 8.243 -1.127 -5.576 1.00 0.00 H new ATOM 0 HA LEU A 32 10.977 -1.606 -5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.122 -3.215 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.305 -2.621 -7.471 1.00 0.00 H new ATOM 0 HG LEU A 32 11.524 -3.955 -5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.028 -5.971 -7.314 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.647 -5.533 -6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.632 -5.116 -8.010 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.615 -4.278 -8.092 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.309 -3.351 -8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.389 -2.557 -7.698 1.00 0.00 H new ATOM 529 N LYS A 33 10.287 0.123 -7.829 1.00 0.00 N ATOM 530 CA LYS A 33 10.853 0.830 -8.980 1.00 0.00 C ATOM 531 C LYS A 33 11.704 1.999 -8.525 1.00 0.00 C ATOM 532 O LYS A 33 12.718 2.354 -9.139 1.00 0.00 O ATOM 533 CB LYS A 33 9.734 1.318 -9.940 1.00 0.00 C ATOM 534 CG LYS A 33 9.169 0.205 -10.858 1.00 0.00 C ATOM 535 CD LYS A 33 8.881 0.650 -12.297 1.00 0.00 C ATOM 536 CE LYS A 33 10.177 1.161 -12.942 1.00 0.00 C ATOM 537 NZ LYS A 33 9.870 2.295 -13.831 1.00 0.00 N ATOM 0 H LYS A 33 9.282 0.248 -7.709 1.00 0.00 H new ATOM 0 HA LYS A 33 11.487 0.130 -9.524 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.919 1.738 -9.350 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.126 2.124 -10.561 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.878 -0.622 -10.882 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.248 -0.178 -10.419 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.479 -0.183 -12.873 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.125 1.435 -12.302 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.882 1.471 -12.171 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.654 0.361 -13.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.748 2.641 -14.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.212 1.985 -14.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.433 3.060 -13.279 1.00 0.00 H new ATOM 551 N ASN A 34 11.310 2.590 -7.416 1.00 0.00 N ATOM 552 CA ASN A 34 11.942 3.807 -6.915 1.00 0.00 C ATOM 553 C ASN A 34 12.700 3.569 -5.631 1.00 0.00 C ATOM 554 O ASN A 34 13.263 4.518 -5.047 1.00 0.00 O ATOM 555 CB ASN A 34 10.841 4.892 -6.702 1.00 0.00 C ATOM 556 CG ASN A 34 10.501 5.788 -7.897 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.062 6.857 -8.090 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.562 5.409 -8.721 1.00 0.00 N ATOM 0 H ASN A 34 10.546 2.247 -6.834 1.00 0.00 H new ATOM 0 HA ASN A 34 12.670 4.146 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.927 4.389 -6.386 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.153 5.533 -5.877 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.307 6.002 -9.511 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.084 4.520 -8.575 1.00 0.00 H new ATOM 565 N ASN A 35 12.771 2.334 -5.174 1.00 0.00 N ATOM 566 CA ASN A 35 13.326 2.047 -3.848 1.00 0.00 C ATOM 567 C ASN A 35 12.634 2.891 -2.802 1.00 0.00 C ATOM 568 O ASN A 35 13.093 3.973 -2.413 1.00 0.00 O ATOM 569 CB ASN A 35 14.860 2.309 -3.875 1.00 0.00 C ATOM 570 CG ASN A 35 15.585 2.777 -2.609 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.084 2.465 -1.448 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.602 3.455 -2.655 1.00 0.00 N flip ATOM 0 H ASN A 35 12.456 1.513 -5.690 1.00 0.00 H new ATOM 0 HA ASN A 35 13.157 1.002 -3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.340 1.386 -4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.047 3.054 -4.648 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.006 3.707 -3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.046 3.768 -1.792 1.00 0.00 H new ATOM 579 N TRP A 36 11.481 2.426 -2.360 1.00 0.00 N ATOM 580 CA TRP A 36 10.653 3.172 -1.417 1.00 0.00 C ATOM 581 C TRP A 36 10.306 2.318 -0.220 1.00 0.00 C ATOM 582 O TRP A 36 10.575 1.109 -0.180 1.00 0.00 O ATOM 583 CB TRP A 36 9.366 3.634 -2.157 1.00 0.00 C ATOM 584 CG TRP A 36 9.566 4.869 -3.041 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.635 5.784 -2.953 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.769 5.314 -4.074 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.514 6.813 -3.908 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.350 6.498 -4.593 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.593 4.770 -4.651 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.743 7.161 -5.681 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.021 5.439 -5.732 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.598 6.604 -6.257 1.00 0.00 C ATOM 0 H TRP A 36 11.089 1.527 -2.639 1.00 0.00 H new ATOM 0 HA TRP A 36 11.200 4.041 -1.050 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.999 2.814 -2.774 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.592 3.849 -1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.445 5.706 -2.243 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.138 7.606 -4.060 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.153 3.863 -4.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.156 8.083 -6.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.115 5.052 -6.174 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.151 7.078 -7.119 1.00 0.00 H new ATOM 603 N GLU A 37 9.679 2.931 0.766 1.00 0.00 N ATOM 604 CA GLU A 37 9.333 2.238 2.004 1.00 0.00 C ATOM 605 C GLU A 37 7.853 1.920 2.022 1.00 0.00 C ATOM 606 O GLU A 37 7.099 2.413 2.869 1.00 0.00 O ATOM 607 CB GLU A 37 9.746 3.122 3.212 1.00 0.00 C ATOM 608 CG GLU A 37 9.422 2.580 4.643 1.00 0.00 C ATOM 609 CD GLU A 37 8.600 3.458 5.590 1.00 0.00 C ATOM 610 OE1 GLU A 37 7.590 3.970 5.054 1.00 0.00 O ATOM 611 OE2 GLU A 37 8.905 3.644 6.761 1.00 0.00 O ATOM 0 H GLU A 37 9.396 3.911 0.739 1.00 0.00 H new ATOM 0 HA GLU A 37 9.871 1.292 2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.821 3.294 3.152 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.261 4.092 3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.894 1.634 4.527 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.369 2.358 5.135 1.00 0.00 H new ATOM 618 N CYS A 38 7.434 1.133 1.050 1.00 0.00 N ATOM 619 CA CYS A 38 6.058 0.660 0.965 1.00 0.00 C ATOM 620 C CYS A 38 5.530 0.313 2.341 1.00 0.00 C ATOM 621 O CYS A 38 5.846 -0.715 2.950 1.00 0.00 O ATOM 622 CB CYS A 38 5.973 -0.524 -0.016 1.00 0.00 C ATOM 623 SG CYS A 38 4.231 -0.891 -0.354 1.00 0.00 S ATOM 0 H CYS A 38 8.035 0.801 0.295 1.00 0.00 H new ATOM 0 HA CYS A 38 5.421 1.454 0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.493 -0.282 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.466 -1.399 0.407 1.00 0.00 H new ATOM 0 HG CYS A 38 3.605 -1.093 0.767 1.00 0.00 H new ATOM 628 N ARG A 39 4.668 1.183 2.840 1.00 0.00 N ATOM 629 CA ARG A 39 3.966 0.979 4.106 1.00 0.00 C ATOM 630 C ARG A 39 2.605 0.369 3.848 1.00 0.00 C ATOM 631 O ARG A 39 2.062 0.482 2.745 1.00 0.00 O ATOM 632 CB ARG A 39 3.901 2.344 4.849 1.00 0.00 C ATOM 633 CG ARG A 39 3.370 2.334 6.307 1.00 0.00 C ATOM 634 CD ARG A 39 2.331 3.440 6.550 1.00 0.00 C ATOM 635 NE ARG A 39 1.883 3.377 7.964 1.00 0.00 N ATOM 636 CZ ARG A 39 0.800 3.967 8.454 1.00 0.00 C ATOM 637 NH1 ARG A 39 -0.028 4.682 7.752 1.00 0.00 N ATOM 638 NH2 ARG A 39 0.559 3.816 9.709 1.00 0.00 N ATOM 0 H ARG A 39 4.430 2.060 2.377 1.00 0.00 H new ATOM 0 HA ARG A 39 4.495 0.274 4.747 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.904 2.772 4.858 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.272 3.017 4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.923 1.363 6.523 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.204 2.462 6.997 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.763 4.417 6.335 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.481 3.313 5.879 1.00 0.00 H new ATOM 0 HE ARG A 39 2.455 2.836 8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.136 4.819 6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.841 5.106 8.199 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.190 3.260 10.286 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.263 4.252 10.127 1.00 0.00 H new