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 -144:sc= 0.217 USER MOD Set 1.2: A 14 CYS SG : rot 154:sc= 0.435 USER MOD Set 1.3: A 21 CYS SG : rot -50:sc= 0.381 USER MOD Set 1.4: A 28 CYS SG : rot 180:sc= -3.87! USER MOD Set 1.5: A 31 CYS SG : rot 81:sc= -0.585 USER MOD Set 1.6: A 38 CYS SG : rot -110:sc= -3.3! 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+ -167:sc= 0 (180deg=-0.0727) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 141:sc= -0.355 (180deg=-1.57!) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0144) 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+ -142:sc= -0.259 (180deg=-1.64!) USER MOD Single : A 34 ASN : amide:sc= -1.36 X(o=-1.4,f=-1.5) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.76 F(o=-1.5,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 153 N ALA A 10 -3.602 -0.567 0.692 1.00 0.00 N ATOM 154 CA ALA A 10 -2.926 0.306 -0.284 1.00 0.00 C ATOM 155 C ALA A 10 -1.863 1.078 0.463 1.00 0.00 C ATOM 156 O ALA A 10 -2.178 1.699 1.510 1.00 0.00 O ATOM 157 CB ALA A 10 -3.956 1.224 -0.976 1.00 0.00 C ATOM 0 HA ALA A 10 -2.452 -0.270 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.447 1.865 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.697 0.614 -1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.453 1.842 -0.228 1.00 0.00 H new ATOM 163 N CYS A 11 -0.627 1.103 0.018 1.00 0.00 N ATOM 164 CA CYS A 11 0.485 1.585 0.832 1.00 0.00 C ATOM 165 C CYS A 11 0.487 3.083 1.019 1.00 0.00 C ATOM 166 O CYS A 11 -0.307 3.830 0.432 1.00 0.00 O ATOM 167 CB CYS A 11 1.787 1.086 0.164 1.00 0.00 C ATOM 168 SG CYS A 11 2.004 1.861 -1.451 1.00 0.00 S ATOM 0 H CYS A 11 -0.356 0.792 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 11 0.390 1.189 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.641 1.315 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.754 0.002 0.053 1.00 0.00 H new ATOM 0 HG CYS A 11 2.539 1.008 -2.273 1.00 0.00 H new ATOM 173 N ASP A 12 1.418 3.556 1.834 1.00 0.00 N ATOM 174 CA ASP A 12 1.609 4.989 2.037 1.00 0.00 C ATOM 175 C ASP A 12 1.928 5.685 0.733 1.00 0.00 C ATOM 176 O ASP A 12 1.347 6.724 0.394 1.00 0.00 O ATOM 177 CB ASP A 12 2.703 5.246 3.106 1.00 0.00 C ATOM 178 CG ASP A 12 2.750 6.654 3.717 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.235 7.616 3.140 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.229 6.708 4.861 1.00 0.00 O ATOM 0 H ASP A 12 2.057 2.967 2.369 1.00 0.00 H new ATOM 0 HA ASP A 12 0.675 5.412 2.408 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.565 4.528 3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.674 5.037 2.657 1.00 0.00 H new ATOM 185 N ILE A 13 2.880 5.148 -0.007 1.00 0.00 N ATOM 186 CA ILE A 13 3.404 5.796 -1.209 1.00 0.00 C ATOM 187 C ILE A 13 2.339 6.116 -2.233 1.00 0.00 C ATOM 188 O ILE A 13 2.484 7.040 -3.041 1.00 0.00 O ATOM 189 CB ILE A 13 4.547 4.921 -1.877 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.958 5.149 -1.247 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.673 5.132 -3.419 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.412 6.623 -1.244 1.00 0.00 C ATOM 0 H ILE A 13 3.316 4.250 0.203 1.00 0.00 H new ATOM 0 HA ILE A 13 3.820 6.746 -0.873 1.00 0.00 H new ATOM 0 HB ILE A 13 4.223 3.900 -1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.951 4.779 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.690 4.555 -1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.473 4.503 -3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.733 4.863 -3.901 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.901 6.178 -3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.400 6.698 -0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.453 6.993 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.703 7.221 -0.671 1.00 0.00 H new ATOM 204 N CYS A 14 1.299 5.306 -2.275 1.00 0.00 N ATOM 205 CA CYS A 14 0.207 5.505 -3.225 1.00 0.00 C ATOM 206 C CYS A 14 -0.695 6.626 -2.747 1.00 0.00 C ATOM 207 O CYS A 14 -1.342 7.346 -3.516 1.00 0.00 O ATOM 208 CB CYS A 14 -0.518 4.161 -3.433 1.00 0.00 C ATOM 209 SG CYS A 14 0.440 3.095 -4.546 1.00 0.00 S ATOM 0 H CYS A 14 1.182 4.499 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 14 0.580 5.820 -4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.659 3.663 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.510 4.336 -3.850 1.00 0.00 H new ATOM 0 HG CYS A 14 0.160 1.849 -4.302 1.00 0.00 H new ATOM 214 N ARG A 15 -0.778 6.768 -1.434 1.00 0.00 N ATOM 215 CA ARG A 15 -1.431 7.927 -0.829 1.00 0.00 C ATOM 216 C ARG A 15 -0.884 9.225 -1.376 1.00 0.00 C ATOM 217 O ARG A 15 -1.567 10.013 -2.048 1.00 0.00 O ATOM 218 CB ARG A 15 -1.258 7.851 0.714 1.00 0.00 C ATOM 219 CG ARG A 15 -2.479 7.276 1.480 1.00 0.00 C ATOM 220 CD ARG A 15 -2.445 5.745 1.575 1.00 0.00 C ATOM 221 NE ARG A 15 -2.990 5.344 2.897 1.00 0.00 N ATOM 222 CZ ARG A 15 -4.039 4.556 3.091 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.742 4.022 2.137 1.00 0.00 N ATOM 224 NH2 ARG A 15 -4.378 4.309 4.307 1.00 0.00 N ATOM 0 H ARG A 15 -0.403 6.097 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.492 7.907 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.385 7.237 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.049 8.852 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.506 7.699 2.484 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.396 7.586 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.034 5.302 0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.424 5.381 1.459 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.518 5.705 3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.498 4.200 1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.538 3.425 2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.846 4.714 5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.179 3.708 4.501 1.00 0.00 H new ATOM 238 N LEU A 16 0.394 9.462 -1.145 1.00 0.00 N ATOM 239 CA LEU A 16 1.047 10.743 -1.398 1.00 0.00 C ATOM 240 C LEU A 16 1.031 11.069 -2.872 1.00 0.00 C ATOM 241 O LEU A 16 0.576 12.132 -3.312 1.00 0.00 O ATOM 242 CB LEU A 16 2.510 10.727 -0.858 1.00 0.00 C ATOM 243 CG LEU A 16 2.732 10.678 0.677 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.727 9.560 1.028 1.00 0.00 C ATOM 245 CD2 LEU A 16 3.235 12.013 1.250 1.00 0.00 C ATOM 0 H LEU A 16 1.026 8.756 -0.767 1.00 0.00 H new ATOM 0 HA LEU A 16 0.492 11.519 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.015 9.865 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.013 11.616 -1.238 1.00 0.00 H new ATOM 0 HG LEU A 16 1.761 10.476 1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.877 9.532 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.331 8.602 0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.679 9.752 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.372 11.918 2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.186 12.273 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.504 12.795 1.045 1.00 0.00 H new ATOM 257 N LYS A 17 1.508 10.124 -3.666 1.00 0.00 N ATOM 258 CA LYS A 17 1.653 10.329 -5.106 1.00 0.00 C ATOM 259 C LYS A 17 0.318 10.273 -5.815 1.00 0.00 C ATOM 260 O LYS A 17 0.143 10.783 -6.929 1.00 0.00 O ATOM 261 CB LYS A 17 2.628 9.268 -5.687 1.00 0.00 C ATOM 262 CG LYS A 17 4.074 9.404 -5.149 1.00 0.00 C ATOM 263 CD LYS A 17 4.754 10.741 -5.456 1.00 0.00 C ATOM 264 CE LYS A 17 5.832 10.526 -6.527 1.00 0.00 C ATOM 265 NZ LYS A 17 5.851 11.683 -7.440 1.00 0.00 N ATOM 0 H LYS A 17 1.803 9.204 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 17 2.063 11.325 -5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.252 8.272 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.642 9.355 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.059 9.261 -4.069 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.679 8.601 -5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.018 11.465 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.201 11.151 -4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.808 10.403 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.629 9.612 -7.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.581 11.540 -8.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.922 11.780 -7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.064 12.547 -6.901 1.00 0.00 H new ATOM 279 N LYS A 18 -0.649 9.647 -5.174 1.00 0.00 N ATOM 280 CA LYS A 18 -1.923 9.319 -5.808 1.00 0.00 C ATOM 281 C LYS A 18 -1.653 8.490 -7.062 1.00 0.00 C ATOM 282 O LYS A 18 -1.753 8.911 -8.218 1.00 0.00 O ATOM 283 CB LYS A 18 -2.788 10.568 -6.109 1.00 0.00 C ATOM 284 CG LYS A 18 -3.568 11.029 -4.838 1.00 0.00 C ATOM 285 CD LYS A 18 -5.086 11.130 -4.982 1.00 0.00 C ATOM 286 CE LYS A 18 -5.721 9.805 -4.533 1.00 0.00 C ATOM 287 NZ LYS A 18 -6.555 10.036 -3.340 1.00 0.00 N ATOM 0 H LYS A 18 -0.580 9.349 -4.201 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.515 8.730 -5.107 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.151 11.379 -6.463 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.492 10.343 -6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.345 10.334 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.186 12.004 -4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.467 11.954 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.352 11.343 -6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.327 9.389 -5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.943 9.075 -4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.984 9.138 -3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.965 10.414 -2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.306 10.719 -3.568 1.00 0.00 H new ATOM 301 N LEU A 19 -1.314 7.239 -6.801 1.00 0.00 N ATOM 302 CA LEU A 19 -1.013 6.241 -7.820 1.00 0.00 C ATOM 303 C LEU A 19 -1.973 5.071 -7.697 1.00 0.00 C ATOM 304 O LEU A 19 -2.840 5.007 -6.814 1.00 0.00 O ATOM 305 CB LEU A 19 0.455 5.742 -7.702 1.00 0.00 C ATOM 306 CG LEU A 19 1.657 6.666 -8.040 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.176 8.102 -8.287 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.731 6.663 -6.938 1.00 0.00 C ATOM 0 H LEU A 19 -1.238 6.877 -5.850 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.133 6.706 -8.798 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.593 5.406 -6.674 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.543 4.862 -8.340 1.00 0.00 H new ATOM 0 HG LEU A 19 2.114 6.268 -8.946 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.030 8.736 -8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.475 8.112 -9.122 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.680 8.479 -7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.548 7.325 -7.225 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.293 7.011 -6.002 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.113 5.651 -6.805 1.00 0.00 H new ATOM 320 N LYS A 20 -1.824 4.114 -8.594 1.00 0.00 N ATOM 321 CA LYS A 20 -2.529 2.840 -8.496 1.00 0.00 C ATOM 322 C LYS A 20 -1.726 1.843 -7.690 1.00 0.00 C ATOM 323 O LYS A 20 -0.488 1.909 -7.632 1.00 0.00 O ATOM 324 CB LYS A 20 -2.816 2.292 -9.921 1.00 0.00 C ATOM 325 CG LYS A 20 -3.987 3.019 -10.632 1.00 0.00 C ATOM 326 CD LYS A 20 -5.135 2.111 -11.080 1.00 0.00 C ATOM 327 CE LYS A 20 -6.298 2.976 -11.585 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.061 3.489 -10.433 1.00 0.00 N ATOM 0 H LYS A 20 -1.215 4.192 -9.409 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.476 2.999 -7.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.916 2.388 -10.528 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.044 1.228 -9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.386 3.778 -9.959 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.595 3.541 -11.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.796 1.440 -11.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.465 1.486 -10.250 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.917 3.805 -12.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.948 2.389 -12.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.964 3.885 -10.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.247 2.713 -9.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.511 4.231 -9.955 1.00 0.00 H new ATOM 342 N CYS A 21 -2.405 0.921 -7.033 1.00 0.00 N ATOM 343 CA CYS A 21 -1.747 -0.036 -6.145 1.00 0.00 C ATOM 344 C CYS A 21 -2.173 -1.461 -6.412 1.00 0.00 C ATOM 345 O CYS A 21 -3.032 -2.020 -5.711 1.00 0.00 O ATOM 346 CB CYS A 21 -2.032 0.389 -4.688 1.00 0.00 C ATOM 347 SG CYS A 21 -0.793 -0.291 -3.561 1.00 0.00 S ATOM 0 H CYS A 21 -3.417 0.810 -7.094 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.673 -0.021 -6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.036 1.477 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.024 0.047 -4.393 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.663 -1.566 -3.777 1.00 0.00 H new ATOM 352 N SER A 22 -1.622 -2.070 -7.445 1.00 0.00 N ATOM 353 CA SER A 22 -1.771 -3.503 -7.695 1.00 0.00 C ATOM 354 C SER A 22 -1.711 -4.335 -6.429 1.00 0.00 C ATOM 355 O SER A 22 -2.293 -5.432 -6.362 1.00 0.00 O ATOM 356 CB SER A 22 -0.715 -3.981 -8.725 1.00 0.00 C ATOM 357 OG SER A 22 0.599 -3.490 -8.439 1.00 0.00 O ATOM 0 H SER A 22 -1.054 -1.588 -8.142 1.00 0.00 H new ATOM 0 HA SER A 22 -2.768 -3.652 -8.109 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.696 -5.071 -8.740 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.012 -3.654 -9.722 1.00 0.00 H new ATOM 0 HG SER A 22 1.226 -3.821 -9.115 1.00 0.00 H new ATOM 363 N LYS A 23 -0.984 -3.885 -5.427 1.00 0.00 N ATOM 364 CA LYS A 23 -1.000 -4.446 -4.079 1.00 0.00 C ATOM 365 C LYS A 23 -0.028 -5.585 -3.883 1.00 0.00 C ATOM 366 O LYS A 23 -0.069 -6.265 -2.833 1.00 0.00 O ATOM 367 CB LYS A 23 -2.447 -4.898 -3.723 1.00 0.00 C ATOM 368 CG LYS A 23 -3.411 -3.716 -3.454 1.00 0.00 C ATOM 369 CD LYS A 23 -4.294 -3.872 -2.212 1.00 0.00 C ATOM 370 CE LYS A 23 -5.650 -3.200 -2.467 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.311 -3.846 -3.615 1.00 0.00 N ATOM 0 H LYS A 23 -0.345 -3.096 -5.524 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.672 -3.656 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.843 -5.501 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.413 -5.538 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.824 -2.804 -3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.054 -3.585 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.436 -4.928 -1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.808 -3.420 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.279 -3.278 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.510 -2.137 -2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.331 -3.928 -3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.161 -3.273 -4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.908 -4.794 -3.759 1.00 0.00 H new ATOM 385 N GLU A 24 0.828 -5.870 -4.844 1.00 0.00 N ATOM 386 CA GLU A 24 1.926 -6.814 -4.646 1.00 0.00 C ATOM 387 C GLU A 24 2.627 -6.573 -3.320 1.00 0.00 C ATOM 388 O GLU A 24 2.537 -5.506 -2.702 1.00 0.00 O ATOM 389 CB GLU A 24 2.938 -6.751 -5.827 1.00 0.00 C ATOM 390 CG GLU A 24 3.206 -5.379 -6.534 1.00 0.00 C ATOM 391 CD GLU A 24 4.311 -5.320 -7.590 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.496 -5.189 -7.305 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.898 -5.419 -8.769 1.00 0.00 O ATOM 0 H GLU A 24 0.789 -5.462 -5.778 1.00 0.00 H new ATOM 0 HA GLU A 24 1.499 -7.816 -4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.894 -7.122 -5.459 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.596 -7.451 -6.589 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.277 -5.059 -7.005 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.442 -4.646 -5.762 1.00 0.00 H new ATOM 400 N LYS A 25 3.326 -7.595 -2.860 1.00 0.00 N ATOM 401 CA LYS A 25 3.867 -7.623 -1.505 1.00 0.00 C ATOM 402 C LYS A 25 5.279 -8.156 -1.459 1.00 0.00 C ATOM 403 O LYS A 25 5.656 -9.057 -2.230 1.00 0.00 O ATOM 404 CB LYS A 25 2.938 -8.517 -0.627 1.00 0.00 C ATOM 405 CG LYS A 25 1.454 -8.077 -0.628 1.00 0.00 C ATOM 406 CD LYS A 25 0.458 -9.173 -1.020 1.00 0.00 C ATOM 407 CE LYS A 25 -0.229 -9.709 0.244 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.287 -8.770 0.658 1.00 0.00 N ATOM 0 H LYS A 25 3.536 -8.428 -3.410 1.00 0.00 H new ATOM 0 HA LYS A 25 3.902 -6.601 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.001 -9.546 -0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.308 -8.510 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.198 -7.712 0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.339 -7.239 -1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.285 -8.775 -1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.974 -9.981 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.656 -10.693 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.500 -9.829 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.497 -8.906 1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.966 -7.794 0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.146 -8.947 0.099 1.00 0.00 H new ATOM 422 N PRO A 26 6.083 -7.631 -0.555 1.00 0.00 N ATOM 423 CA PRO A 26 5.754 -6.483 0.403 1.00 0.00 C ATOM 424 C PRO A 26 5.528 -5.133 -0.242 1.00 0.00 C ATOM 425 O PRO A 26 4.574 -4.401 0.103 1.00 0.00 O ATOM 426 CB PRO A 26 6.946 -6.365 1.344 1.00 0.00 C ATOM 427 CG PRO A 26 8.096 -6.832 0.431 1.00 0.00 C ATOM 428 CD PRO A 26 7.482 -8.048 -0.277 1.00 0.00 C ATOM 0 HA PRO A 26 4.809 -6.728 0.887 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.091 -5.345 1.699 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.838 -6.997 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.393 -6.058 -0.276 1.00 0.00 H new ATOM 0 HG3 PRO A 26 8.985 -7.100 1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.017 -8.288 -1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.516 -8.937 0.353 1.00 0.00 H new ATOM 436 N LYS A 27 6.383 -4.732 -1.161 1.00 0.00 N ATOM 437 CA LYS A 27 6.263 -3.451 -1.859 1.00 0.00 C ATOM 438 C LYS A 27 5.570 -3.661 -3.185 1.00 0.00 C ATOM 439 O LYS A 27 5.835 -4.669 -3.877 1.00 0.00 O ATOM 440 CB LYS A 27 7.670 -2.819 -2.064 1.00 0.00 C ATOM 441 CG LYS A 27 8.823 -3.846 -1.939 1.00 0.00 C ATOM 442 CD LYS A 27 9.946 -3.447 -0.978 1.00 0.00 C ATOM 443 CE LYS A 27 9.459 -2.300 -0.081 1.00 0.00 C ATOM 444 NZ LYS A 27 8.908 -2.857 1.167 1.00 0.00 N ATOM 0 H LYS A 27 7.190 -5.284 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 27 5.667 -2.764 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.712 -2.353 -3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.816 -2.027 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.407 -4.799 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.252 -4.009 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.240 -4.302 -0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.828 -3.137 -1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.283 -1.623 0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.698 -1.716 -0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.577 -2.082 1.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.111 -3.486 0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.647 -3.396 1.662 1.00 0.00 H new ATOM 458 N CYS A 28 4.662 -2.778 -3.555 1.00 0.00 N ATOM 459 CA CYS A 28 4.077 -2.817 -4.889 1.00 0.00 C ATOM 460 C CYS A 28 5.164 -2.747 -5.944 1.00 0.00 C ATOM 461 O CYS A 28 6.372 -2.769 -5.675 1.00 0.00 O ATOM 462 CB CYS A 28 3.053 -1.671 -5.084 1.00 0.00 C ATOM 463 SG CYS A 28 3.536 -0.069 -4.402 1.00 0.00 S ATOM 0 H CYS A 28 4.313 -2.028 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 28 3.545 -3.762 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.868 -1.551 -6.151 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.109 -1.970 -4.629 1.00 0.00 H new ATOM 0 HG CYS A 28 2.598 0.801 -4.632 1.00 0.00 H new ATOM 468 N ALA A 29 4.738 -2.613 -7.190 1.00 0.00 N ATOM 469 CA ALA A 29 5.639 -2.337 -8.304 1.00 0.00 C ATOM 470 C ALA A 29 6.306 -0.987 -8.128 1.00 0.00 C ATOM 471 O ALA A 29 7.478 -0.776 -8.454 1.00 0.00 O ATOM 472 CB ALA A 29 4.805 -2.387 -9.596 1.00 0.00 C ATOM 0 H ALA A 29 3.758 -2.692 -7.460 1.00 0.00 H new ATOM 0 HA ALA A 29 6.437 -3.078 -8.348 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.448 -2.185 -10.452 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.359 -3.376 -9.703 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.016 -1.636 -9.549 1.00 0.00 H new ATOM 478 N LYS A 30 5.531 -0.026 -7.660 1.00 0.00 N ATOM 479 CA LYS A 30 6.004 1.305 -7.292 1.00 0.00 C ATOM 480 C LYS A 30 7.259 1.324 -6.437 1.00 0.00 C ATOM 481 O LYS A 30 8.336 1.749 -6.864 1.00 0.00 O ATOM 482 CB LYS A 30 4.864 2.036 -6.507 1.00 0.00 C ATOM 483 CG LYS A 30 3.614 2.300 -7.386 1.00 0.00 C ATOM 484 CD LYS A 30 3.643 3.615 -8.167 1.00 0.00 C ATOM 485 CE LYS A 30 4.951 3.710 -8.965 1.00 0.00 C ATOM 486 NZ LYS A 30 4.692 4.345 -10.269 1.00 0.00 N ATOM 0 H LYS A 30 4.528 -0.148 -7.520 1.00 0.00 H new ATOM 0 HA LYS A 30 6.264 1.802 -8.226 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.577 1.434 -5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.241 2.984 -6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.504 1.477 -8.092 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.731 2.293 -6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.789 3.668 -8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.561 4.459 -7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.687 4.289 -8.407 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.372 2.715 -9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.580 4.408 -10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.004 3.776 -10.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.309 5.300 -10.120 1.00 0.00 H new ATOM 500 N CYS A 31 7.099 0.942 -5.184 1.00 0.00 N ATOM 501 CA CYS A 31 8.129 1.127 -4.161 1.00 0.00 C ATOM 502 C CYS A 31 9.311 0.206 -4.318 1.00 0.00 C ATOM 503 O CYS A 31 10.337 0.322 -3.629 1.00 0.00 O ATOM 504 CB CYS A 31 7.473 0.953 -2.772 1.00 0.00 C ATOM 505 SG CYS A 31 6.007 1.993 -2.624 1.00 0.00 S ATOM 0 H CYS A 31 6.251 0.493 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 31 8.535 2.132 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.201 -0.092 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.189 1.212 -1.991 1.00 0.00 H new ATOM 0 HG CYS A 31 5.003 1.413 -3.212 1.00 0.00 H new ATOM 510 N LEU A 32 9.186 -0.812 -5.149 1.00 0.00 N ATOM 511 CA LEU A 32 10.336 -1.606 -5.576 1.00 0.00 C ATOM 512 C LEU A 32 11.136 -0.851 -6.625 1.00 0.00 C ATOM 513 O LEU A 32 12.366 -0.727 -6.568 1.00 0.00 O ATOM 514 CB LEU A 32 9.854 -2.992 -6.095 1.00 0.00 C ATOM 515 CG LEU A 32 10.901 -4.037 -6.565 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.190 -5.231 -7.222 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.941 -3.459 -7.537 1.00 0.00 C ATOM 0 H LEU A 32 8.297 -1.114 -5.547 1.00 0.00 H new ATOM 0 HA LEU A 32 10.998 -1.780 -4.727 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.267 -3.452 -5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.176 -2.811 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 32 11.442 -4.358 -5.675 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.931 -5.960 -7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.517 -5.696 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.617 -4.885 -8.082 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.643 -4.241 -7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.437 -3.077 -8.425 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.482 -2.648 -7.050 1.00 0.00 H new ATOM 529 N LYS A 33 10.413 -0.258 -7.554 1.00 0.00 N ATOM 530 CA LYS A 33 11.026 0.347 -8.734 1.00 0.00 C ATOM 531 C LYS A 33 11.821 1.584 -8.368 1.00 0.00 C ATOM 532 O LYS A 33 12.781 1.981 -9.040 1.00 0.00 O ATOM 533 CB LYS A 33 9.929 0.702 -9.775 1.00 0.00 C ATOM 534 CG LYS A 33 9.343 -0.533 -10.502 1.00 0.00 C ATOM 535 CD LYS A 33 9.049 -0.330 -11.991 1.00 0.00 C ATOM 536 CE LYS A 33 9.417 -1.607 -12.757 1.00 0.00 C ATOM 537 NZ LYS A 33 10.841 -1.915 -12.540 1.00 0.00 N ATOM 0 H LYS A 33 9.397 -0.179 -7.520 1.00 0.00 H new ATOM 0 HA LYS A 33 11.716 -0.377 -9.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.122 1.235 -9.273 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.349 1.384 -10.515 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.041 -1.363 -10.395 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.420 -0.826 -10.002 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.995 -0.095 -12.137 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.620 0.516 -12.375 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.798 -2.438 -12.419 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.220 -1.475 -13.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.255 -2.281 -13.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.344 -1.051 -12.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.931 -2.631 -11.791 1.00 0.00 H new ATOM 551 N ASN A 34 11.408 2.226 -7.293 1.00 0.00 N ATOM 552 CA ASN A 34 11.928 3.531 -6.902 1.00 0.00 C ATOM 553 C ASN A 34 12.691 3.504 -5.599 1.00 0.00 C ATOM 554 O ASN A 34 13.212 4.563 -5.174 1.00 0.00 O ATOM 555 CB ASN A 34 10.722 4.519 -6.798 1.00 0.00 C ATOM 556 CG ASN A 34 10.231 5.155 -8.102 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.633 6.240 -8.496 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.331 4.522 -8.805 1.00 0.00 N ATOM 0 H ASN A 34 10.698 1.859 -6.659 1.00 0.00 H new ATOM 0 HA ASN A 34 12.642 3.853 -7.660 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.886 3.987 -6.345 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.999 5.321 -6.113 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.975 4.934 -9.668 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.984 3.616 -8.492 1.00 0.00 H new ATOM 565 N ASN A 35 12.764 2.371 -4.926 1.00 0.00 N ATOM 566 CA ASN A 35 13.411 2.326 -3.605 1.00 0.00 C ATOM 567 C ASN A 35 12.695 3.276 -2.659 1.00 0.00 C ATOM 568 O ASN A 35 13.238 4.182 -2.016 1.00 0.00 O ATOM 569 CB ASN A 35 14.921 2.649 -3.795 1.00 0.00 C ATOM 570 CG ASN A 35 15.771 3.284 -2.692 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.495 3.003 -1.451 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.684 4.063 -2.937 1.00 0.00 N flip ATOM 0 H ASN A 35 12.394 1.479 -5.254 1.00 0.00 H new ATOM 0 HA ASN A 35 13.343 1.338 -3.150 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.409 1.712 -4.064 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.993 3.306 -4.661 1.00 0.00 H new ATOM 0 HD21 ASN A 35 16.912 4.293 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.216 4.481 -2.174 1.00 0.00 H new ATOM 579 N TRP A 36 11.381 3.101 -2.603 1.00 0.00 N ATOM 580 CA TRP A 36 10.520 3.741 -1.614 1.00 0.00 C ATOM 581 C TRP A 36 10.211 2.797 -0.479 1.00 0.00 C ATOM 582 O TRP A 36 10.525 1.600 -0.520 1.00 0.00 O ATOM 583 CB TRP A 36 9.191 4.160 -2.315 1.00 0.00 C ATOM 584 CG TRP A 36 9.374 5.198 -3.426 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.428 6.135 -3.488 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.578 5.443 -4.523 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.286 6.996 -4.593 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.128 6.552 -5.214 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.424 4.784 -5.018 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.478 7.061 -6.359 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.824 5.281 -6.178 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.328 6.418 -6.824 1.00 0.00 C ATOM 0 H TRP A 36 10.874 2.501 -3.254 1.00 0.00 H new ATOM 0 HA TRP A 36 11.031 4.612 -1.204 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.718 3.272 -2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.508 4.561 -1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.240 6.185 -2.778 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.893 7.767 -4.872 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.019 3.920 -4.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.863 7.933 -6.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.957 4.780 -6.584 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.819 6.803 -7.695 1.00 0.00 H new ATOM 603 N GLU A 37 9.559 3.315 0.548 1.00 0.00 N ATOM 604 CA GLU A 37 9.317 2.548 1.767 1.00 0.00 C ATOM 605 C GLU A 37 7.859 2.166 1.882 1.00 0.00 C ATOM 606 O GLU A 37 7.101 2.708 2.697 1.00 0.00 O ATOM 607 CB GLU A 37 9.789 3.393 2.982 1.00 0.00 C ATOM 608 CG GLU A 37 9.421 2.869 4.410 1.00 0.00 C ATOM 609 CD GLU A 37 9.575 1.374 4.696 1.00 0.00 C ATOM 610 OE1 GLU A 37 8.801 0.610 4.400 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.732 1.053 5.338 1.00 0.00 O ATOM 0 H GLU A 37 9.186 4.264 0.566 1.00 0.00 H new ATOM 0 HA GLU A 37 9.882 1.616 1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.874 3.486 2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.377 4.396 2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.034 3.410 5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.384 3.140 4.606 1.00 0.00 H new ATOM 618 N CYS A 38 7.439 1.245 1.036 1.00 0.00 N ATOM 619 CA CYS A 38 6.078 0.724 1.042 1.00 0.00 C ATOM 620 C CYS A 38 5.619 0.397 2.444 1.00 0.00 C ATOM 621 O CYS A 38 6.016 -0.594 3.067 1.00 0.00 O ATOM 622 CB CYS A 38 6.002 -0.502 0.111 1.00 0.00 C ATOM 623 SG CYS A 38 4.271 -0.883 -0.262 1.00 0.00 S ATOM 0 H CYS A 38 8.034 0.832 0.318 1.00 0.00 H new ATOM 0 HA CYS A 38 5.398 1.490 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.547 -0.304 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.479 -1.360 0.585 1.00 0.00 H new ATOM 0 HG CYS A 38 3.934 -1.992 0.327 1.00 0.00 H new ATOM 628 N ARG A 39 4.731 1.232 2.958 1.00 0.00 N ATOM 629 CA ARG A 39 4.019 0.959 4.203 1.00 0.00 C ATOM 630 C ARG A 39 2.664 0.356 3.895 1.00 0.00 C ATOM 631 O ARG A 39 2.103 0.587 2.822 1.00 0.00 O ATOM 632 CB ARG A 39 3.918 2.265 5.040 1.00 0.00 C ATOM 633 CG ARG A 39 5.010 2.423 6.132 1.00 0.00 C ATOM 634 CD ARG A 39 4.499 2.067 7.534 1.00 0.00 C ATOM 635 NE ARG A 39 5.331 2.791 8.530 1.00 0.00 N ATOM 636 CZ ARG A 39 5.465 4.108 8.607 1.00 0.00 C ATOM 637 NH1 ARG A 39 4.883 4.953 7.809 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.223 4.573 9.536 1.00 0.00 N ATOM 0 H ARG A 39 4.481 2.121 2.525 1.00 0.00 H new ATOM 0 HA ARG A 39 4.565 0.231 4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.973 3.118 4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.939 2.299 5.517 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.859 1.785 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.373 3.451 6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.451 2.347 7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.559 0.991 7.699 1.00 0.00 H new ATOM 0 HE ARG A 39 5.841 2.228 9.211 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.276 4.614 7.063 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.033 5.955 7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.693 3.935 10.178 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.354 5.580 9.631 1.00 0.00 H new