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 -151:sc= 0.44 USER MOD Set 1.2: A 14 CYS SG : rot 147:sc= -2.97! USER MOD Set 1.3: A 21 CYS SG : rot 116:sc= 0.24 USER MOD Set 1.4: A 28 CYS SG : rot 180:sc= -0.546 USER MOD Set 1.5: A 31 CYS SG : rot 80:sc= -0.0227 USER MOD Set 1.6: A 38 CYS SG : rot 79:sc= -2.69 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -113:sc= 0.32 (180deg=-1.06) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 135:sc= 0.123 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.0386 (180deg=-0.328) 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 : amide:sc= -0.223 X(o=-0.22,f=-0.22) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0188 F(o=-0.66,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 153 N ALA A 10 -4.126 -0.430 0.843 1.00 0.00 N ATOM 154 CA ALA A 10 -3.178 0.204 -0.074 1.00 0.00 C ATOM 155 C ALA A 10 -2.089 0.912 0.701 1.00 0.00 C ATOM 156 O ALA A 10 -2.338 1.455 1.798 1.00 0.00 O ATOM 157 CB ALA A 10 -3.961 1.157 -0.991 1.00 0.00 C ATOM 0 HA ALA A 10 -2.680 -0.543 -0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.273 1.642 -1.684 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.705 0.592 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.461 1.914 -0.387 1.00 0.00 H new ATOM 163 N CYS A 11 -0.887 0.971 0.169 1.00 0.00 N ATOM 164 CA CYS A 11 0.270 1.463 0.908 1.00 0.00 C ATOM 165 C CYS A 11 0.260 2.966 1.064 1.00 0.00 C ATOM 166 O CYS A 11 -0.523 3.698 0.438 1.00 0.00 O ATOM 167 CB CYS A 11 1.538 0.973 0.172 1.00 0.00 C ATOM 168 SG CYS A 11 1.724 1.776 -1.433 1.00 0.00 S ATOM 0 H CYS A 11 -0.678 0.681 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 11 0.247 1.070 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.416 1.175 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.486 -0.107 0.036 1.00 0.00 H new ATOM 0 HG CYS A 11 2.364 0.985 -2.242 1.00 0.00 H new ATOM 173 N ASP A 12 1.179 3.460 1.882 1.00 0.00 N ATOM 174 CA ASP A 12 1.314 4.900 2.095 1.00 0.00 C ATOM 175 C ASP A 12 1.653 5.591 0.792 1.00 0.00 C ATOM 176 O ASP A 12 0.970 6.524 0.355 1.00 0.00 O ATOM 177 CB ASP A 12 2.363 5.198 3.197 1.00 0.00 C ATOM 178 CG ASP A 12 2.480 6.661 3.655 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.851 7.505 2.646 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.261 6.993 4.707 1.00 0.00 O ATOM 0 H ASP A 12 1.841 2.890 2.409 1.00 0.00 H new ATOM 0 HA ASP A 12 0.361 5.297 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.127 4.586 4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.339 4.875 2.835 1.00 0.00 H new ATOM 185 N ILE A 13 2.693 5.123 0.129 1.00 0.00 N ATOM 186 CA ILE A 13 3.246 5.778 -1.055 1.00 0.00 C ATOM 187 C ILE A 13 2.229 6.060 -2.139 1.00 0.00 C ATOM 188 O ILE A 13 2.417 6.953 -2.975 1.00 0.00 O ATOM 189 CB ILE A 13 4.447 4.926 -1.652 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.828 5.271 -1.005 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.599 5.048 -3.199 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.154 6.780 -1.027 1.00 0.00 C ATOM 0 H ILE A 13 3.187 4.271 0.394 1.00 0.00 H new ATOM 0 HA ILE A 13 3.604 6.748 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 13 4.171 3.901 -1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.836 4.920 0.027 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.613 4.729 -1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.439 4.439 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.686 4.701 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.778 6.089 -3.466 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.126 6.949 -0.563 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.178 7.132 -2.058 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.388 7.326 -0.475 1.00 0.00 H new ATOM 204 N CYS A 14 1.195 5.245 -2.213 1.00 0.00 N ATOM 205 CA CYS A 14 0.151 5.405 -3.220 1.00 0.00 C ATOM 206 C CYS A 14 -0.819 6.493 -2.822 1.00 0.00 C ATOM 207 O CYS A 14 -1.326 7.251 -3.661 1.00 0.00 O ATOM 208 CB CYS A 14 -0.533 4.044 -3.450 1.00 0.00 C ATOM 209 SG CYS A 14 0.386 3.080 -4.684 1.00 0.00 S ATOM 0 H CYS A 14 1.050 4.456 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 14 0.587 5.726 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.585 3.492 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.558 4.197 -3.787 1.00 0.00 H new ATOM 0 HG CYS A 14 0.294 1.814 -4.402 1.00 0.00 H new ATOM 214 N ARG A 15 -1.104 6.585 -1.538 1.00 0.00 N ATOM 215 CA ARG A 15 -1.897 7.701 -1.014 1.00 0.00 C ATOM 216 C ARG A 15 -1.340 9.036 -1.450 1.00 0.00 C ATOM 217 O ARG A 15 -1.932 9.805 -2.225 1.00 0.00 O ATOM 218 CB ARG A 15 -1.967 7.589 0.534 1.00 0.00 C ATOM 219 CG ARG A 15 -3.258 6.916 1.079 1.00 0.00 C ATOM 220 CD ARG A 15 -2.965 5.677 1.934 1.00 0.00 C ATOM 221 NE ARG A 15 -4.191 4.841 1.987 1.00 0.00 N ATOM 222 CZ ARG A 15 -5.004 4.731 3.030 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.838 5.356 4.158 1.00 0.00 N ATOM 224 NH2 ARG A 15 -6.022 3.954 2.910 1.00 0.00 N ATOM 0 H ARG A 15 -0.805 5.909 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.906 7.642 -1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.103 7.023 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.887 8.589 0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.816 7.639 1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.896 6.632 0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.138 5.110 1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.664 5.973 2.939 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.428 4.306 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.041 5.980 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.505 5.223 4.918 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.179 3.451 2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.672 3.841 3.688 1.00 0.00 H new ATOM 238 N LEU A 16 -0.132 9.335 -1.006 1.00 0.00 N ATOM 239 CA LEU A 16 0.504 10.644 -1.121 1.00 0.00 C ATOM 240 C LEU A 16 0.835 10.944 -2.563 1.00 0.00 C ATOM 241 O LEU A 16 0.562 12.020 -3.108 1.00 0.00 O ATOM 242 CB LEU A 16 1.789 10.699 -0.237 1.00 0.00 C ATOM 243 CG LEU A 16 1.598 10.803 1.301 1.00 0.00 C ATOM 244 CD1 LEU A 16 0.506 9.826 1.760 1.00 0.00 C ATOM 245 CD2 LEU A 16 2.893 10.540 2.085 1.00 0.00 C ATOM 0 H LEU A 16 0.459 8.649 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.192 11.404 -0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.377 9.805 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.383 11.553 -0.561 1.00 0.00 H new ATOM 0 HG LEU A 16 1.299 11.829 1.513 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.378 9.905 2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.433 10.071 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.797 8.808 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.696 10.627 3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.255 9.536 1.863 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.649 11.270 1.795 1.00 0.00 H new ATOM 257 N LYS A 17 1.421 9.951 -3.220 1.00 0.00 N ATOM 258 CA LYS A 17 1.926 10.118 -4.580 1.00 0.00 C ATOM 259 C LYS A 17 0.802 10.112 -5.594 1.00 0.00 C ATOM 260 O LYS A 17 0.972 10.510 -6.752 1.00 0.00 O ATOM 261 CB LYS A 17 2.959 8.997 -4.880 1.00 0.00 C ATOM 262 CG LYS A 17 4.389 9.331 -4.386 1.00 0.00 C ATOM 263 CD LYS A 17 5.471 9.272 -5.469 1.00 0.00 C ATOM 264 CE LYS A 17 6.707 10.045 -4.987 1.00 0.00 C ATOM 265 NZ LYS A 17 7.466 10.523 -6.157 1.00 0.00 N ATOM 0 H LYS A 17 1.559 9.018 -2.833 1.00 0.00 H new ATOM 0 HA LYS A 17 2.415 11.089 -4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.627 8.072 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.987 8.816 -5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.384 10.330 -3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.654 8.637 -3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.735 8.236 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.097 9.702 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.404 10.888 -4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.334 9.403 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.305 11.048 -5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.765 9.710 -6.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.864 11.149 -6.729 1.00 0.00 H new ATOM 279 N LYS A 18 -0.351 9.625 -5.174 1.00 0.00 N ATOM 280 CA LYS A 18 -1.484 9.466 -6.081 1.00 0.00 C ATOM 281 C LYS A 18 -1.096 8.586 -7.253 1.00 0.00 C ATOM 282 O LYS A 18 -0.960 9.009 -8.407 1.00 0.00 O ATOM 283 CB LYS A 18 -2.015 10.837 -6.571 1.00 0.00 C ATOM 284 CG LYS A 18 -2.344 11.794 -5.392 1.00 0.00 C ATOM 285 CD LYS A 18 -2.222 13.285 -5.711 1.00 0.00 C ATOM 286 CE LYS A 18 -1.008 13.875 -4.978 1.00 0.00 C ATOM 287 NZ LYS A 18 0.232 13.453 -5.655 1.00 0.00 N ATOM 0 H LYS A 18 -0.532 9.332 -4.214 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.292 8.982 -5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.272 11.303 -7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.911 10.684 -7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.361 11.593 -5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.680 11.561 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.115 13.429 -6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.130 13.807 -5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.073 14.963 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.999 13.541 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.769 12.817 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.006 12.955 -6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.809 14.290 -5.875 1.00 0.00 H new ATOM 301 N LEU A 19 -0.948 7.307 -6.946 1.00 0.00 N ATOM 302 CA LEU A 19 -0.569 6.304 -7.930 1.00 0.00 C ATOM 303 C LEU A 19 -1.449 5.074 -7.818 1.00 0.00 C ATOM 304 O LEU A 19 -2.379 5.001 -7.006 1.00 0.00 O ATOM 305 CB LEU A 19 0.927 5.912 -7.776 1.00 0.00 C ATOM 306 CG LEU A 19 1.824 6.603 -6.714 1.00 0.00 C ATOM 307 CD1 LEU A 19 2.589 5.543 -5.908 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.825 7.598 -7.327 1.00 0.00 C ATOM 0 H LEU A 19 -1.087 6.934 -6.007 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.711 6.740 -8.919 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.958 4.841 -7.574 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.400 6.068 -8.745 1.00 0.00 H new ATOM 0 HG LEU A 19 1.159 7.172 -6.064 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.217 6.034 -5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.879 4.885 -5.406 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.215 4.956 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.423 8.048 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.480 7.073 -8.022 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.282 8.379 -7.860 1.00 0.00 H new ATOM 320 N LYS A 20 -1.172 4.093 -8.660 1.00 0.00 N ATOM 321 CA LYS A 20 -1.900 2.828 -8.650 1.00 0.00 C ATOM 322 C LYS A 20 -1.256 1.840 -7.701 1.00 0.00 C ATOM 323 O LYS A 20 -0.029 1.847 -7.508 1.00 0.00 O ATOM 324 CB LYS A 20 -1.963 2.240 -10.087 1.00 0.00 C ATOM 325 CG LYS A 20 -0.998 2.880 -11.114 1.00 0.00 C ATOM 326 CD LYS A 20 -1.676 3.733 -12.191 1.00 0.00 C ATOM 327 CE LYS A 20 -2.826 2.935 -12.819 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.280 1.982 -13.802 1.00 0.00 N ATOM 0 H LYS A 20 -0.440 4.147 -9.368 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.915 3.017 -8.300 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.751 1.172 -10.033 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.982 2.345 -10.459 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.280 3.501 -10.578 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.432 2.087 -11.602 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.055 4.657 -11.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.953 4.015 -12.956 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.378 2.401 -12.045 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.530 3.611 -13.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.058 1.440 -14.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.772 2.503 -14.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.624 1.330 -13.326 1.00 0.00 H new ATOM 342 N CYS A 21 -2.050 0.955 -7.129 1.00 0.00 N ATOM 343 CA CYS A 21 -1.542 -0.010 -6.154 1.00 0.00 C ATOM 344 C CYS A 21 -2.018 -1.415 -6.439 1.00 0.00 C ATOM 345 O CYS A 21 -2.892 -1.954 -5.740 1.00 0.00 O ATOM 346 CB CYS A 21 -1.951 0.468 -4.744 1.00 0.00 C ATOM 347 SG CYS A 21 -0.890 -0.288 -3.487 1.00 0.00 S ATOM 0 H CYS A 21 -3.049 0.879 -7.318 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.455 -0.056 -6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.877 1.554 -4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.992 0.209 -4.553 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.196 0.636 -2.892 1.00 0.00 H new ATOM 352 N SER A 22 -1.497 -2.027 -7.484 1.00 0.00 N ATOM 353 CA SER A 22 -1.699 -3.451 -7.748 1.00 0.00 C ATOM 354 C SER A 22 -1.655 -4.300 -6.494 1.00 0.00 C ATOM 355 O SER A 22 -2.180 -5.430 -6.477 1.00 0.00 O ATOM 356 CB SER A 22 -0.679 -3.950 -8.802 1.00 0.00 C ATOM 357 OG SER A 22 0.603 -3.328 -8.667 1.00 0.00 O ATOM 0 H SER A 22 -0.919 -1.556 -8.180 1.00 0.00 H new ATOM 0 HA SER A 22 -2.707 -3.562 -8.148 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.566 -5.030 -8.709 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.070 -3.755 -9.801 1.00 0.00 H new ATOM 0 HG SER A 22 1.305 -4.008 -8.734 1.00 0.00 H new ATOM 363 N LYS A 23 -1.011 -3.836 -5.443 1.00 0.00 N ATOM 364 CA LYS A 23 -1.075 -4.420 -4.107 1.00 0.00 C ATOM 365 C LYS A 23 -0.059 -5.512 -3.871 1.00 0.00 C ATOM 366 O LYS A 23 -0.062 -6.148 -2.793 1.00 0.00 O ATOM 367 CB LYS A 23 -2.515 -4.951 -3.845 1.00 0.00 C ATOM 368 CG LYS A 23 -3.578 -3.827 -3.752 1.00 0.00 C ATOM 369 CD LYS A 23 -4.964 -4.204 -4.282 1.00 0.00 C ATOM 370 CE LYS A 23 -6.015 -3.281 -3.653 1.00 0.00 C ATOM 371 NZ LYS A 23 -7.297 -3.999 -3.540 1.00 0.00 N ATOM 0 H LYS A 23 -0.407 -3.015 -5.490 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.826 -3.627 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.792 -5.638 -4.645 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.520 -5.523 -2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.674 -3.523 -2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.217 -2.959 -4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.988 -4.114 -5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.187 -5.244 -4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.683 -2.952 -2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.140 -2.386 -4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.009 -3.373 -3.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.615 -4.292 -4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.172 -4.840 -2.941 1.00 0.00 H new ATOM 385 N GLU A 24 0.799 -5.803 -4.828 1.00 0.00 N ATOM 386 CA GLU A 24 1.928 -6.701 -4.611 1.00 0.00 C ATOM 387 C GLU A 24 2.658 -6.391 -3.315 1.00 0.00 C ATOM 388 O GLU A 24 2.619 -5.279 -2.777 1.00 0.00 O ATOM 389 CB GLU A 24 2.909 -6.633 -5.816 1.00 0.00 C ATOM 390 CG GLU A 24 3.090 -5.267 -6.563 1.00 0.00 C ATOM 391 CD GLU A 24 3.836 -5.276 -7.899 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.059 -5.259 -7.979 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.085 -5.308 -8.901 1.00 0.00 O ATOM 0 H GLU A 24 0.739 -5.429 -5.775 1.00 0.00 H new ATOM 0 HA GLU A 24 1.533 -7.713 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.890 -6.948 -5.462 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.583 -7.370 -6.550 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.099 -4.846 -6.736 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.613 -4.586 -5.892 1.00 0.00 H new ATOM 400 N LYS A 25 3.367 -7.392 -2.817 1.00 0.00 N ATOM 401 CA LYS A 25 3.974 -7.325 -1.489 1.00 0.00 C ATOM 402 C LYS A 25 5.366 -7.917 -1.488 1.00 0.00 C ATOM 403 O LYS A 25 5.698 -8.773 -2.332 1.00 0.00 O ATOM 404 CB LYS A 25 3.066 -8.069 -0.471 1.00 0.00 C ATOM 405 CG LYS A 25 1.742 -7.327 -0.163 1.00 0.00 C ATOM 406 CD LYS A 25 1.881 -6.130 0.781 1.00 0.00 C ATOM 407 CE LYS A 25 1.861 -6.625 2.235 1.00 0.00 C ATOM 408 NZ LYS A 25 0.477 -6.965 2.611 1.00 0.00 N ATOM 0 H LYS A 25 3.539 -8.267 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 25 4.065 -6.278 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.835 -9.061 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.617 -8.212 0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.308 -6.983 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.038 -8.036 0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.811 -5.599 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.067 -5.424 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.505 -7.498 2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.253 -5.855 2.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.378 -6.921 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.179 -6.288 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.254 -7.926 2.282 1.00 0.00 H new ATOM 422 N PRO A 26 6.196 -7.495 -0.557 1.00 0.00 N ATOM 423 CA PRO A 26 5.933 -6.415 0.493 1.00 0.00 C ATOM 424 C PRO A 26 5.721 -5.010 -0.038 1.00 0.00 C ATOM 425 O PRO A 26 4.917 -4.241 0.508 1.00 0.00 O ATOM 426 CB PRO A 26 7.165 -6.391 1.390 1.00 0.00 C ATOM 427 CG PRO A 26 8.263 -6.821 0.396 1.00 0.00 C ATOM 428 CD PRO A 26 7.584 -7.987 -0.336 1.00 0.00 C ATOM 0 HA PRO A 26 4.999 -6.677 0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.352 -5.402 1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.077 -7.080 2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.537 -6.015 -0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.175 -7.133 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.084 -8.216 -1.277 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.597 -8.898 0.262 1.00 0.00 H new ATOM 436 N LYS A 27 6.465 -4.618 -1.052 1.00 0.00 N ATOM 437 CA LYS A 27 6.263 -3.356 -1.763 1.00 0.00 C ATOM 438 C LYS A 27 5.549 -3.605 -3.069 1.00 0.00 C ATOM 439 O LYS A 27 5.800 -4.628 -3.742 1.00 0.00 O ATOM 440 CB LYS A 27 7.647 -2.686 -2.008 1.00 0.00 C ATOM 441 CG LYS A 27 8.790 -3.732 -2.137 1.00 0.00 C ATOM 442 CD LYS A 27 9.580 -3.983 -0.851 1.00 0.00 C ATOM 443 CE LYS A 27 10.974 -3.354 -0.971 1.00 0.00 C ATOM 444 NZ LYS A 27 11.914 -4.348 -1.517 1.00 0.00 N ATOM 0 H LYS A 27 7.241 -5.170 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 27 5.644 -2.688 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.602 -2.085 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.870 -2.006 -1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.363 -4.676 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.481 -3.400 -2.912 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.051 -3.558 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.668 -5.054 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.936 -2.479 -1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.316 -3.012 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.860 -3.923 -1.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.958 -5.170 -0.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.589 -4.654 -2.457 1.00 0.00 H new ATOM 458 N CYS A 28 4.638 -2.726 -3.445 1.00 0.00 N ATOM 459 CA CYS A 28 4.039 -2.791 -4.772 1.00 0.00 C ATOM 460 C CYS A 28 5.120 -2.754 -5.834 1.00 0.00 C ATOM 461 O CYS A 28 6.326 -2.703 -5.559 1.00 0.00 O ATOM 462 CB CYS A 28 3.013 -1.646 -4.978 1.00 0.00 C ATOM 463 SG CYS A 28 3.463 -0.046 -4.274 1.00 0.00 S ATOM 0 H CYS A 28 4.297 -1.964 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 28 3.499 -3.733 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.852 -1.517 -6.048 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.061 -1.956 -4.547 1.00 0.00 H new ATOM 0 HG CYS A 28 2.522 0.816 -4.520 1.00 0.00 H new ATOM 468 N ALA A 29 4.694 -2.744 -7.084 1.00 0.00 N ATOM 469 CA ALA A 29 5.595 -2.509 -8.208 1.00 0.00 C ATOM 470 C ALA A 29 6.197 -1.118 -8.101 1.00 0.00 C ATOM 471 O ALA A 29 7.363 -0.856 -8.412 1.00 0.00 O ATOM 472 CB ALA A 29 4.774 -2.670 -9.497 1.00 0.00 C ATOM 0 H ALA A 29 3.722 -2.897 -7.352 1.00 0.00 H new ATOM 0 HA ALA A 29 6.421 -3.220 -8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.417 -2.501 -10.361 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.362 -3.678 -9.543 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.960 -1.945 -9.503 1.00 0.00 H new ATOM 478 N LYS A 30 5.361 -0.177 -7.693 1.00 0.00 N ATOM 479 CA LYS A 30 5.749 1.202 -7.414 1.00 0.00 C ATOM 480 C LYS A 30 7.026 1.343 -6.610 1.00 0.00 C ATOM 481 O LYS A 30 8.062 1.799 -7.106 1.00 0.00 O ATOM 482 CB LYS A 30 4.592 1.884 -6.611 1.00 0.00 C ATOM 483 CG LYS A 30 4.260 3.337 -7.018 1.00 0.00 C ATOM 484 CD LYS A 30 4.879 3.830 -8.327 1.00 0.00 C ATOM 485 CE LYS A 30 3.794 3.928 -9.407 1.00 0.00 C ATOM 486 NZ LYS A 30 4.225 3.189 -10.607 1.00 0.00 N ATOM 0 H LYS A 30 4.368 -0.353 -7.542 1.00 0.00 H new ATOM 0 HA LYS A 30 5.933 1.673 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.692 1.280 -6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.853 1.873 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.177 3.432 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.583 4.000 -6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.345 4.804 -8.176 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.665 3.147 -8.649 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.856 3.519 -9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.609 4.973 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.489 3.256 -11.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.110 3.599 -10.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.380 2.190 -10.362 1.00 0.00 H new ATOM 500 N CYS A 31 6.934 1.023 -5.330 1.00 0.00 N ATOM 501 CA CYS A 31 8.020 1.289 -4.388 1.00 0.00 C ATOM 502 C CYS A 31 9.284 0.581 -4.825 1.00 0.00 C ATOM 503 O CYS A 31 10.376 1.161 -4.862 1.00 0.00 O ATOM 504 CB CYS A 31 7.534 0.937 -2.963 1.00 0.00 C ATOM 505 SG CYS A 31 6.034 1.873 -2.572 1.00 0.00 S ATOM 0 H CYS A 31 6.117 0.577 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 31 8.287 2.346 -4.374 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.334 -0.132 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.314 1.165 -2.237 1.00 0.00 H new ATOM 0 HG CYS A 31 5.007 1.298 -3.125 1.00 0.00 H new ATOM 510 N LEU A 32 9.137 -0.661 -5.241 1.00 0.00 N ATOM 511 CA LEU A 32 10.298 -1.468 -5.626 1.00 0.00 C ATOM 512 C LEU A 32 11.032 -0.806 -6.776 1.00 0.00 C ATOM 513 O LEU A 32 12.265 -0.835 -6.872 1.00 0.00 O ATOM 514 CB LEU A 32 9.849 -2.916 -5.964 1.00 0.00 C ATOM 515 CG LEU A 32 10.900 -3.921 -6.507 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.237 -3.689 -7.988 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.184 -3.847 -5.667 1.00 0.00 C ATOM 0 H LEU A 32 8.239 -1.138 -5.324 1.00 0.00 H new ATOM 0 HA LEU A 32 10.997 -1.532 -4.792 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.418 -3.347 -5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.047 -2.849 -6.699 1.00 0.00 H new ATOM 0 HG LEU A 32 10.457 -4.914 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.977 -4.421 -8.312 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.333 -3.796 -8.588 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.640 -2.685 -8.116 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.915 -4.556 -6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.594 -2.838 -5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.955 -4.094 -4.630 1.00 0.00 H new ATOM 529 N LYS A 33 10.274 -0.146 -7.631 1.00 0.00 N ATOM 530 CA LYS A 33 10.832 0.452 -8.846 1.00 0.00 C ATOM 531 C LYS A 33 11.577 1.737 -8.551 1.00 0.00 C ATOM 532 O LYS A 33 12.532 2.118 -9.241 1.00 0.00 O ATOM 533 CB LYS A 33 9.693 0.700 -9.872 1.00 0.00 C ATOM 534 CG LYS A 33 9.160 -0.606 -10.514 1.00 0.00 C ATOM 535 CD LYS A 33 10.244 -1.571 -11.004 1.00 0.00 C ATOM 536 CE LYS A 33 9.902 -2.039 -12.425 1.00 0.00 C ATOM 537 NZ LYS A 33 11.030 -1.741 -13.325 1.00 0.00 N ATOM 0 H LYS A 33 9.270 -0.006 -7.514 1.00 0.00 H new ATOM 0 HA LYS A 33 11.555 -0.245 -9.269 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.871 1.216 -9.376 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.057 1.362 -10.658 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.535 -1.123 -9.786 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.519 -0.345 -11.356 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.216 -1.079 -10.995 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.314 -2.428 -10.334 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.694 -3.109 -12.427 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.000 -1.539 -12.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.799 -2.058 -14.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.208 -0.716 -13.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.881 -2.238 -12.992 1.00 0.00 H new ATOM 551 N ASN A 34 11.166 2.412 -7.497 1.00 0.00 N ATOM 552 CA ASN A 34 11.771 3.670 -7.071 1.00 0.00 C ATOM 553 C ASN A 34 12.511 3.520 -5.763 1.00 0.00 C ATOM 554 O ASN A 34 12.950 4.514 -5.158 1.00 0.00 O ATOM 555 CB ASN A 34 10.651 4.747 -6.942 1.00 0.00 C ATOM 556 CG ASN A 34 10.283 5.521 -8.211 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.802 6.589 -8.501 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.363 5.030 -8.997 1.00 0.00 N ATOM 0 H ASN A 34 10.396 2.105 -6.903 1.00 0.00 H new ATOM 0 HA ASN A 34 12.502 3.978 -7.818 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.751 4.257 -6.571 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.958 5.467 -6.183 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.088 5.537 -9.838 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.920 4.140 -8.770 1.00 0.00 H new ATOM 565 N ASN A 35 12.704 2.294 -5.318 1.00 0.00 N ATOM 566 CA ASN A 35 13.255 2.022 -3.992 1.00 0.00 C ATOM 567 C ASN A 35 12.626 2.914 -2.942 1.00 0.00 C ATOM 568 O ASN A 35 13.172 3.953 -2.538 1.00 0.00 O ATOM 569 CB ASN A 35 14.803 2.209 -4.060 1.00 0.00 C ATOM 570 CG ASN A 35 15.724 1.021 -3.760 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.247 -0.185 -3.875 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.881 1.173 -3.395 1.00 0.00 N flip ATOM 0 H ASN A 35 12.486 1.457 -5.858 1.00 0.00 H new ATOM 0 HA ASN A 35 13.027 0.998 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.045 2.564 -5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.066 3.008 -3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.267 2.113 -3.301 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.460 0.360 -3.185 1.00 0.00 H new ATOM 579 N TRP A 36 11.468 2.518 -2.454 1.00 0.00 N ATOM 580 CA TRP A 36 10.677 3.289 -1.492 1.00 0.00 C ATOM 581 C TRP A 36 10.375 2.444 -0.274 1.00 0.00 C ATOM 582 O TRP A 36 10.665 1.231 -0.230 1.00 0.00 O ATOM 583 CB TRP A 36 9.356 3.733 -2.182 1.00 0.00 C ATOM 584 CG TRP A 36 9.498 4.909 -3.155 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.555 5.843 -3.155 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.658 5.286 -4.180 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.386 6.816 -4.159 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.202 6.450 -4.780 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.468 4.703 -4.686 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.530 7.068 -5.857 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.853 5.301 -5.788 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.364 6.478 -6.353 1.00 0.00 C ATOM 0 H TRP A 36 11.033 1.633 -2.715 1.00 0.00 H new ATOM 0 HA TRP A 36 11.236 4.167 -1.168 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.942 2.882 -2.722 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.634 4.003 -1.411 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.390 5.815 -2.470 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.993 7.606 -4.378 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.048 3.819 -4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.910 7.981 -6.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.969 4.849 -6.212 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.849 6.936 -7.184 1.00 0.00 H new ATOM 603 N GLU A 37 9.761 3.041 0.729 1.00 0.00 N ATOM 604 CA GLU A 37 9.416 2.323 1.956 1.00 0.00 C ATOM 605 C GLU A 37 7.925 2.085 2.029 1.00 0.00 C ATOM 606 O GLU A 37 7.213 2.616 2.889 1.00 0.00 O ATOM 607 CB GLU A 37 9.936 3.138 3.173 1.00 0.00 C ATOM 608 CG GLU A 37 10.268 2.341 4.477 1.00 0.00 C ATOM 609 CD GLU A 37 11.131 3.005 5.552 1.00 0.00 C ATOM 610 OE1 GLU A 37 12.111 3.642 5.099 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.884 2.917 6.749 1.00 0.00 O ATOM 0 H GLU A 37 9.487 4.024 0.725 1.00 0.00 H new ATOM 0 HA GLU A 37 9.892 1.342 1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.836 3.670 2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.188 3.892 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.322 2.060 4.941 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.764 1.417 4.181 1.00 0.00 H new ATOM 618 N CYS A 38 7.428 1.310 1.084 1.00 0.00 N ATOM 619 CA CYS A 38 6.053 0.831 1.076 1.00 0.00 C ATOM 620 C CYS A 38 5.579 0.502 2.473 1.00 0.00 C ATOM 621 O CYS A 38 5.993 -0.475 3.108 1.00 0.00 O ATOM 622 CB CYS A 38 5.941 -0.381 0.130 1.00 0.00 C ATOM 623 SG CYS A 38 4.198 -0.734 -0.207 1.00 0.00 S ATOM 0 H CYS A 38 7.975 0.988 0.285 1.00 0.00 H new ATOM 0 HA CYS A 38 5.400 1.621 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.467 -0.176 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.418 -1.251 0.581 1.00 0.00 H new ATOM 0 HG CYS A 38 3.751 0.099 -1.100 1.00 0.00 H new ATOM 628 N ARG A 39 4.658 1.317 2.962 1.00 0.00 N ATOM 629 CA ARG A 39 3.946 1.039 4.205 1.00 0.00 C ATOM 630 C ARG A 39 2.620 0.373 3.902 1.00 0.00 C ATOM 631 O ARG A 39 2.054 0.526 2.820 1.00 0.00 O ATOM 632 CB ARG A 39 3.782 2.354 5.016 1.00 0.00 C ATOM 633 CG ARG A 39 4.919 2.695 6.013 1.00 0.00 C ATOM 634 CD ARG A 39 5.934 1.561 6.208 1.00 0.00 C ATOM 635 NE ARG A 39 5.291 0.492 7.014 1.00 0.00 N ATOM 636 CZ ARG A 39 5.931 -0.409 7.747 1.00 0.00 C ATOM 637 NH1 ARG A 39 7.224 -0.479 7.858 1.00 0.00 N ATOM 638 NH2 ARG A 39 5.219 -1.266 8.388 1.00 0.00 N ATOM 0 H ARG A 39 4.381 2.189 2.511 1.00 0.00 H new ATOM 0 HA ARG A 39 4.519 0.345 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.686 3.180 4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.846 2.298 5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.444 3.583 5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.480 2.946 6.978 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.254 1.168 5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.826 1.932 6.713 1.00 0.00 H new ATOM 0 HE ARG A 39 4.272 0.447 7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.815 0.188 7.362 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.647 -1.201 8.441 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.202 -1.236 8.321 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.671 -1.976 8.964 1.00 0.00 H new