USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 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 21 THR OG1 : rot -24:sc= -1.15! USER MOD Set 1.2: A 38 LYS NZ :NH3+ -140:sc= 0.41 (180deg=-1.36) USER MOD Set 2.1: A 18 HIS :FLIP no HD1:sc= -0.023 F(o=-0.89,f=-0.12) USER MOD Set 2.2: A 37 GLN :FLIP amide:sc= -0.0986 F(o=-1,f=-0.12) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0215 USER MOD Single : A 13 ASN : amide:sc= -1.92! C(o=-1.9!,f=-2!) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0462) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 142:sc= 0.667 (180deg=-0.563) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -2.863 6.039 1.969 1.00 0.00 N ATOM 137 CA ASP A 8 -2.158 4.915 2.563 1.00 0.00 C ATOM 138 C ASP A 8 -2.807 3.602 2.152 1.00 0.00 C ATOM 139 O ASP A 8 -3.293 3.462 1.031 1.00 0.00 O ATOM 140 CB ASP A 8 -2.160 5.035 4.087 1.00 0.00 C ATOM 141 CG ASP A 8 -0.760 5.130 4.664 1.00 0.00 C ATOM 142 OD1 ASP A 8 0.122 5.704 3.990 1.00 0.00 O ATOM 143 OD2 ASP A 8 -0.547 4.633 5.789 1.00 0.00 O ATOM 0 HA ASP A 8 -1.129 4.928 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.730 5.917 4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.668 4.171 4.516 1.00 0.00 H new ATOM 148 N CYS A 9 -2.820 2.646 3.071 1.00 0.00 N ATOM 149 CA CYS A 9 -3.418 1.344 2.811 1.00 0.00 C ATOM 150 C CYS A 9 -4.633 1.126 3.702 1.00 0.00 C ATOM 151 O CYS A 9 -5.667 0.637 3.252 1.00 0.00 O ATOM 152 CB CYS A 9 -2.401 0.232 3.050 1.00 0.00 C ATOM 153 SG CYS A 9 -3.040 -1.435 2.689 1.00 0.00 S ATOM 0 H CYS A 9 -2.422 2.748 4.005 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.734 1.319 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.522 0.416 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.073 0.269 4.089 1.00 0.00 H new ATOM 158 N GLU A 10 -4.496 1.492 4.968 1.00 0.00 N ATOM 159 CA GLU A 10 -5.579 1.335 5.932 1.00 0.00 C ATOM 160 C GLU A 10 -6.727 2.295 5.633 1.00 0.00 C ATOM 161 O GLU A 10 -7.883 2.013 5.948 1.00 0.00 O ATOM 162 CB GLU A 10 -5.059 1.571 7.351 1.00 0.00 C ATOM 163 CG GLU A 10 -5.364 0.431 8.308 1.00 0.00 C ATOM 164 CD GLU A 10 -5.620 0.911 9.723 1.00 0.00 C ATOM 165 OE1 GLU A 10 -5.305 2.084 10.018 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.136 0.116 10.536 1.00 0.00 O ATOM 0 H GLU A 10 -3.645 1.901 5.354 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.957 0.316 5.851 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.980 1.724 7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.497 2.489 7.742 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.237 -0.115 7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.529 -0.269 8.311 1.00 0.00 H new ATOM 173 N SER A 11 -6.401 3.429 5.022 1.00 0.00 N ATOM 174 CA SER A 11 -7.403 4.432 4.685 1.00 0.00 C ATOM 175 C SER A 11 -8.236 3.981 3.494 1.00 0.00 C ATOM 176 O SER A 11 -9.138 4.690 3.046 1.00 0.00 O ATOM 177 CB SER A 11 -6.733 5.771 4.374 1.00 0.00 C ATOM 178 OG SER A 11 -5.493 5.891 5.051 1.00 0.00 O ATOM 0 H SER A 11 -5.449 3.676 4.750 1.00 0.00 H new ATOM 0 HA SER A 11 -8.062 4.556 5.545 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.574 5.861 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.392 6.588 4.668 1.00 0.00 H new ATOM 0 HG SER A 11 -5.084 6.755 4.834 1.00 0.00 H new ATOM 184 N ILE A 12 -7.922 2.799 2.982 1.00 0.00 N ATOM 185 CA ILE A 12 -8.628 2.247 1.843 1.00 0.00 C ATOM 186 C ILE A 12 -9.219 0.883 2.175 1.00 0.00 C ATOM 187 O ILE A 12 -9.823 0.229 1.325 1.00 0.00 O ATOM 188 CB ILE A 12 -7.687 2.102 0.641 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.283 1.724 1.111 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.651 3.393 -0.161 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.596 2.819 1.897 1.00 0.00 C ATOM 0 H ILE A 12 -7.177 2.203 3.343 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.435 2.936 1.594 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.062 1.307 -0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.344 0.828 1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.673 1.473 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.979 3.275 -1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.653 3.626 -0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.295 4.205 0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.604 2.483 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.504 3.710 1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.185 3.055 2.784 1.00 0.00 H new ATOM 203 N ASN A 13 -9.034 0.460 3.418 1.00 0.00 N ATOM 204 CA ASN A 13 -9.541 -0.830 3.872 1.00 0.00 C ATOM 205 C ASN A 13 -8.611 -1.958 3.436 1.00 0.00 C ATOM 206 O ASN A 13 -9.063 -3.045 3.076 1.00 0.00 O ATOM 207 CB ASN A 13 -10.948 -1.073 3.323 1.00 0.00 C ATOM 208 CG ASN A 13 -11.362 -2.528 3.413 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.631 -3.173 2.399 1.00 0.00 O ATOM 210 ND2 ASN A 13 -11.414 -3.055 4.631 1.00 0.00 N ATOM 0 H ASN A 13 -8.536 0.992 4.132 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.584 -0.814 4.961 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.661 -0.461 3.875 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.989 -0.750 2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.685 -4.031 4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.183 -2.484 5.444 1.00 0.00 H new ATOM 217 N GLY A 14 -7.310 -1.689 3.470 1.00 0.00 N ATOM 218 CA GLY A 14 -6.334 -2.688 3.076 1.00 0.00 C ATOM 219 C GLY A 14 -5.392 -3.057 4.206 1.00 0.00 C ATOM 220 O GLY A 14 -5.602 -2.661 5.352 1.00 0.00 O ATOM 0 H GLY A 14 -6.914 -0.796 3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.853 -3.583 2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.755 -2.313 2.232 1.00 0.00 H new ATOM 224 N VAL A 15 -4.352 -3.818 3.882 1.00 0.00 N ATOM 225 CA VAL A 15 -3.375 -4.241 4.877 1.00 0.00 C ATOM 226 C VAL A 15 -1.975 -3.770 4.509 1.00 0.00 C ATOM 227 O VAL A 15 -1.708 -3.420 3.360 1.00 0.00 O ATOM 228 CB VAL A 15 -3.366 -5.772 5.042 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.022 -6.450 3.724 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.391 -6.187 6.133 1.00 0.00 C ATOM 0 H VAL A 15 -4.164 -4.154 2.937 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.670 -3.785 5.822 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.365 -6.092 5.339 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.021 -7.531 3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.763 -6.180 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.035 -6.125 3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.399 -7.272 6.235 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.387 -5.855 5.869 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.687 -5.732 7.078 1.00 0.00 H new ATOM 240 N CYS A 16 -1.084 -3.759 5.494 1.00 0.00 N ATOM 241 CA CYS A 16 0.289 -3.326 5.274 1.00 0.00 C ATOM 242 C CYS A 16 1.267 -4.476 5.488 1.00 0.00 C ATOM 243 O CYS A 16 1.598 -4.820 6.623 1.00 0.00 O ATOM 244 CB CYS A 16 0.632 -2.162 6.203 1.00 0.00 C ATOM 245 SG CYS A 16 0.731 -0.551 5.364 1.00 0.00 S ATOM 0 H CYS A 16 -1.289 -4.045 6.452 1.00 0.00 H new ATOM 0 HA CYS A 16 0.377 -2.993 4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.120 -2.105 6.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.586 -2.367 6.688 1.00 0.00 H new ATOM 250 N ARG A 17 1.724 -5.066 4.390 1.00 0.00 N ATOM 251 CA ARG A 17 2.665 -6.180 4.453 1.00 0.00 C ATOM 252 C ARG A 17 4.026 -5.775 3.897 1.00 0.00 C ATOM 253 O ARG A 17 4.337 -4.588 3.791 1.00 0.00 O ATOM 254 CB ARG A 17 2.119 -7.379 3.676 1.00 0.00 C ATOM 255 CG ARG A 17 2.389 -8.714 4.349 1.00 0.00 C ATOM 256 CD ARG A 17 1.158 -9.231 5.076 1.00 0.00 C ATOM 257 NE ARG A 17 0.561 -8.212 5.933 1.00 0.00 N ATOM 258 CZ ARG A 17 1.051 -7.868 7.119 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.142 -8.460 7.585 1.00 0.00 N ATOM 260 NH2 ARG A 17 0.451 -6.930 7.840 1.00 0.00 N ATOM 0 H ARG A 17 1.459 -4.792 3.444 1.00 0.00 H new ATOM 0 HA ARG A 17 2.790 -6.460 5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.044 -7.258 3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.561 -7.388 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.704 -9.442 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.212 -8.606 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.421 -9.568 4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.430 -10.098 5.679 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.279 -7.737 5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.607 -9.181 7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.517 -8.195 8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.388 -6.472 7.484 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.828 -6.667 8.750 1.00 0.00 H new ATOM 274 N HIS A 18 4.833 -6.769 3.541 1.00 0.00 N ATOM 275 CA HIS A 18 6.161 -6.519 2.994 1.00 0.00 C ATOM 276 C HIS A 18 6.107 -6.395 1.477 1.00 0.00 C ATOM 277 O HIS A 18 5.416 -7.160 0.805 1.00 0.00 O ATOM 278 CB HIS A 18 7.118 -7.646 3.385 1.00 0.00 C ATOM 279 CG HIS A 18 8.371 -7.164 4.049 1.00 0.00 C ATOM 280 ND1 HIS A 18 8.567 -6.200 4.980 1.00 0.00 N flip ATOM 281 CD2 HIS A 18 9.617 -7.687 3.774 1.00 0.00 C flip ATOM 282 CE1 HIS A 18 9.913 -6.161 5.247 1.00 0.00 C flip ATOM 283 NE2 HIS A 18 10.525 -7.067 4.508 1.00 0.00 N flip ATOM 0 H HIS A 18 4.590 -7.756 3.622 1.00 0.00 H new ATOM 0 HA HIS A 18 6.525 -5.579 3.409 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.602 -8.333 4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.384 -8.212 2.492 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.819 -8.480 3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.394 -5.496 5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.527 -7.256 4.504 1.00 0.00 H new ATOM 292 N LYS A 19 6.843 -5.427 0.944 1.00 0.00 N ATOM 293 CA LYS A 19 6.883 -5.205 -0.495 1.00 0.00 C ATOM 294 C LYS A 19 7.462 -6.419 -1.211 1.00 0.00 C ATOM 295 O LYS A 19 7.537 -6.452 -2.440 1.00 0.00 O ATOM 296 CB LYS A 19 7.711 -3.960 -0.819 1.00 0.00 C ATOM 297 CG LYS A 19 8.889 -3.752 0.119 1.00 0.00 C ATOM 298 CD LYS A 19 9.986 -2.931 -0.539 1.00 0.00 C ATOM 299 CE LYS A 19 11.087 -2.580 0.448 1.00 0.00 C ATOM 300 NZ LYS A 19 11.372 -1.118 0.467 1.00 0.00 N ATOM 0 H LYS A 19 7.420 -4.784 1.487 1.00 0.00 H new ATOM 0 HA LYS A 19 5.862 -5.050 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.080 -4.036 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.065 -3.083 -0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.550 -3.249 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.289 -4.719 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.409 -3.490 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.560 -2.016 -0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.796 -2.906 1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.995 -3.123 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.055 -0.907 1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.770 -0.830 -0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.490 -0.595 0.641 1.00 0.00 H new ATOM 314 N ASP A 20 7.871 -7.416 -0.433 1.00 0.00 N ATOM 315 CA ASP A 20 8.442 -8.635 -0.990 1.00 0.00 C ATOM 316 C ASP A 20 7.721 -9.865 -0.450 1.00 0.00 C ATOM 317 O ASP A 20 8.268 -10.968 -0.447 1.00 0.00 O ATOM 318 CB ASP A 20 9.935 -8.721 -0.665 1.00 0.00 C ATOM 319 CG ASP A 20 10.759 -9.179 -1.852 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.223 -9.184 -2.980 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.940 -9.532 -1.654 1.00 0.00 O ATOM 0 H ASP A 20 7.817 -7.403 0.585 1.00 0.00 H new ATOM 0 HA ASP A 20 8.316 -8.605 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.289 -7.744 -0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.084 -9.411 0.165 1.00 0.00 H new ATOM 326 N THR A 21 6.487 -9.667 0.004 1.00 0.00 N ATOM 327 CA THR A 21 5.689 -10.759 0.544 1.00 0.00 C ATOM 328 C THR A 21 5.795 -11.991 -0.345 1.00 0.00 C ATOM 329 O THR A 21 6.811 -12.685 -0.341 1.00 0.00 O ATOM 330 CB THR A 21 4.227 -10.332 0.676 1.00 0.00 C ATOM 331 OG1 THR A 21 4.130 -8.939 0.915 1.00 0.00 O ATOM 332 CG2 THR A 21 3.495 -11.041 1.794 1.00 0.00 C ATOM 0 H THR A 21 6.020 -8.760 0.008 1.00 0.00 H new ATOM 0 HA THR A 21 6.075 -11.010 1.532 1.00 0.00 H new ATOM 0 HB THR A 21 3.761 -10.603 -0.271 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.963 -8.618 1.318 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.463 -10.692 1.832 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.508 -12.116 1.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.986 -10.827 2.743 1.00 0.00 H new ATOM 340 N VAL A 22 4.741 -12.258 -1.106 1.00 0.00 N ATOM 341 CA VAL A 22 4.724 -13.406 -1.995 1.00 0.00 C ATOM 342 C VAL A 22 3.460 -13.436 -2.844 1.00 0.00 C ATOM 343 O VAL A 22 3.517 -13.314 -4.069 1.00 0.00 O ATOM 344 CB VAL A 22 4.842 -14.716 -1.192 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.602 -15.586 -1.356 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.088 -15.473 -1.607 1.00 0.00 C ATOM 0 H VAL A 22 3.890 -11.695 -1.124 1.00 0.00 H new ATOM 0 HA VAL A 22 5.582 -13.314 -2.661 1.00 0.00 H new ATOM 0 HB VAL A 22 4.922 -14.458 -0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.720 -16.501 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.726 -15.042 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.471 -15.838 -2.408 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.161 -16.397 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.033 -15.710 -2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.968 -14.858 -1.417 1.00 0.00 H new ATOM 356 N ASN A 23 2.324 -13.614 -2.187 1.00 0.00 N ATOM 357 CA ASN A 23 1.047 -13.678 -2.876 1.00 0.00 C ATOM 358 C ASN A 23 0.021 -12.765 -2.213 1.00 0.00 C ATOM 359 O ASN A 23 -1.185 -12.971 -2.343 1.00 0.00 O ATOM 360 CB ASN A 23 0.542 -15.119 -2.886 1.00 0.00 C ATOM 361 CG ASN A 23 0.101 -15.569 -4.264 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.089 -15.569 -4.580 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.064 -15.956 -5.093 1.00 0.00 N ATOM 0 H ASN A 23 2.262 -13.717 -1.174 1.00 0.00 H new ATOM 0 HA ASN A 23 1.188 -13.336 -3.901 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.331 -15.780 -2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.293 -15.213 -2.192 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.830 -16.270 -6.035 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.037 -15.939 -4.788 1.00 0.00 H new ATOM 370 N CYS A 24 0.510 -11.753 -1.503 1.00 0.00 N ATOM 371 CA CYS A 24 -0.363 -10.805 -0.820 1.00 0.00 C ATOM 372 C CYS A 24 -0.676 -9.613 -1.718 1.00 0.00 C ATOM 373 O CYS A 24 -0.329 -8.476 -1.400 1.00 0.00 O ATOM 374 CB CYS A 24 0.287 -10.325 0.478 1.00 0.00 C ATOM 375 SG CYS A 24 -0.897 -9.736 1.730 1.00 0.00 S ATOM 0 H CYS A 24 1.506 -11.568 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.297 -11.314 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.872 -11.141 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.985 -9.520 0.246 1.00 0.00 H new ATOM 380 N ARG A 25 -1.332 -9.884 -2.841 1.00 0.00 N ATOM 381 CA ARG A 25 -1.694 -8.837 -3.791 1.00 0.00 C ATOM 382 C ARG A 25 -1.463 -7.453 -3.192 1.00 0.00 C ATOM 383 O ARG A 25 -1.920 -7.159 -2.088 1.00 0.00 O ATOM 384 CB ARG A 25 -3.157 -8.985 -4.211 1.00 0.00 C ATOM 385 CG ARG A 25 -3.333 -9.502 -5.630 1.00 0.00 C ATOM 386 CD ARG A 25 -3.267 -11.021 -5.681 1.00 0.00 C ATOM 387 NE ARG A 25 -4.596 -11.626 -5.689 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.258 -11.931 -6.801 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.716 -11.687 -7.986 1.00 0.00 N ATOM 390 NH2 ARG A 25 -6.463 -12.480 -6.728 1.00 0.00 N ATOM 0 H ARG A 25 -1.625 -10.821 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.057 -8.943 -4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.658 -9.664 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.652 -8.018 -4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.291 -9.165 -6.025 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.558 -9.081 -6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.722 -11.331 -6.573 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.706 -11.389 -4.822 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.041 -11.825 -4.793 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.790 -11.265 -8.046 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.225 -11.922 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.883 -12.669 -5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.970 -12.713 -7.582 1.00 0.00 H new ATOM 404 N GLU A 26 -0.750 -6.608 -3.930 1.00 0.00 N ATOM 405 CA GLU A 26 -0.458 -5.255 -3.475 1.00 0.00 C ATOM 406 C GLU A 26 -1.409 -4.251 -4.118 1.00 0.00 C ATOM 407 O GLU A 26 -1.873 -4.452 -5.239 1.00 0.00 O ATOM 408 CB GLU A 26 0.992 -4.887 -3.800 1.00 0.00 C ATOM 409 CG GLU A 26 1.163 -3.457 -4.286 1.00 0.00 C ATOM 410 CD GLU A 26 2.575 -2.941 -4.091 1.00 0.00 C ATOM 411 OE1 GLU A 26 3.480 -3.397 -4.821 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.776 -2.080 -3.208 1.00 0.00 O ATOM 0 H GLU A 26 -0.364 -6.837 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.599 -5.221 -2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.604 -5.035 -2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.369 -5.569 -4.563 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.903 -3.403 -5.343 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.467 -2.810 -3.753 1.00 0.00 H new ATOM 419 N ILE A 27 -1.699 -3.173 -3.397 1.00 0.00 N ATOM 420 CA ILE A 27 -2.600 -2.144 -3.892 1.00 0.00 C ATOM 421 C ILE A 27 -1.827 -0.949 -4.445 1.00 0.00 C ATOM 422 O ILE A 27 -1.443 -0.046 -3.701 1.00 0.00 O ATOM 423 CB ILE A 27 -3.549 -1.663 -2.781 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.618 -2.721 -2.500 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.191 -0.344 -3.168 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.303 -2.547 -1.162 1.00 0.00 C ATOM 0 H ILE A 27 -1.322 -2.991 -2.467 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.185 -2.590 -4.697 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.970 -1.508 -1.871 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.368 -2.687 -3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.159 -3.709 -2.538 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.860 -0.017 -2.372 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.416 0.407 -3.322 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.760 -0.472 -4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.048 -3.331 -1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.564 -2.611 -0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.791 -1.573 -1.127 1.00 0.00 H new ATOM 438 N PHE A 28 -1.608 -0.953 -5.757 1.00 0.00 N ATOM 439 CA PHE A 28 -0.886 0.127 -6.422 1.00 0.00 C ATOM 440 C PHE A 28 -1.610 1.454 -6.246 1.00 0.00 C ATOM 441 O PHE A 28 -1.429 2.381 -7.036 1.00 0.00 O ATOM 442 CB PHE A 28 -0.744 -0.174 -7.913 1.00 0.00 C ATOM 443 CG PHE A 28 -1.079 -1.592 -8.273 1.00 0.00 C ATOM 444 CD1 PHE A 28 -0.154 -2.606 -8.087 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.323 -1.911 -8.795 1.00 0.00 C ATOM 446 CE1 PHE A 28 -0.462 -3.912 -8.416 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.637 -3.215 -9.124 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.706 -4.218 -8.935 1.00 0.00 C ATOM 0 H PHE A 28 -1.922 -1.695 -6.382 1.00 0.00 H new ATOM 0 HA PHE A 28 0.102 0.200 -5.967 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.393 0.498 -8.474 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.279 0.039 -8.223 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.819 -2.373 -7.680 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.055 -1.131 -8.946 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.269 -4.693 -8.268 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.610 -3.451 -9.529 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.949 -5.238 -9.192 1.00 0.00 H new ATOM 458 N LEU A 29 -2.444 1.535 -5.221 1.00 0.00 N ATOM 459 CA LEU A 29 -3.209 2.740 -4.960 1.00 0.00 C ATOM 460 C LEU A 29 -3.087 3.172 -3.505 1.00 0.00 C ATOM 461 O LEU A 29 -3.056 4.365 -3.198 1.00 0.00 O ATOM 462 CB LEU A 29 -4.669 2.488 -5.310 1.00 0.00 C ATOM 463 CG LEU A 29 -4.978 2.496 -6.808 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.744 1.243 -7.201 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.760 3.745 -7.186 1.00 0.00 C ATOM 0 H LEU A 29 -2.607 0.778 -4.557 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.811 3.546 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.966 1.524 -4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.281 3.247 -4.823 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.035 2.506 -7.354 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.955 1.266 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.145 0.362 -6.968 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.682 1.201 -6.647 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.970 3.733 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.698 3.768 -6.632 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.172 4.630 -6.942 1.00 0.00 H new ATOM 477 N ALA A 30 -3.021 2.194 -2.616 1.00 0.00 N ATOM 478 CA ALA A 30 -2.907 2.463 -1.188 1.00 0.00 C ATOM 479 C ALA A 30 -1.460 2.338 -0.723 1.00 0.00 C ATOM 480 O ALA A 30 -0.744 1.419 -1.125 1.00 0.00 O ATOM 481 CB ALA A 30 -3.799 1.515 -0.401 1.00 0.00 C ATOM 0 H ALA A 30 -3.044 1.203 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.234 3.487 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.704 1.726 0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.836 1.652 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.497 0.486 -0.595 1.00 0.00 H new ATOM 487 N ASP A 31 -1.034 3.272 0.120 1.00 0.00 N ATOM 488 CA ASP A 31 0.330 3.273 0.636 1.00 0.00 C ATOM 489 C ASP A 31 0.381 2.718 2.052 1.00 0.00 C ATOM 490 O ASP A 31 -0.653 2.473 2.672 1.00 0.00 O ATOM 491 CB ASP A 31 0.903 4.689 0.609 1.00 0.00 C ATOM 492 CG ASP A 31 0.785 5.334 -0.758 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.059 4.878 -1.557 1.00 0.00 O ATOM 494 OD2 ASP A 31 1.536 6.295 -1.028 1.00 0.00 O ATOM 0 H ASP A 31 -1.614 4.039 0.461 1.00 0.00 H new ATOM 0 HA ASP A 31 0.933 2.630 -0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.382 5.303 1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.952 4.659 0.905 1.00 0.00 H new ATOM 499 N CYS A 32 1.594 2.523 2.560 1.00 0.00 N ATOM 500 CA CYS A 32 1.778 2.001 3.902 1.00 0.00 C ATOM 501 C CYS A 32 2.078 3.130 4.872 1.00 0.00 C ATOM 502 O CYS A 32 1.586 4.247 4.715 1.00 0.00 O ATOM 503 CB CYS A 32 2.913 0.975 3.930 1.00 0.00 C ATOM 504 SG CYS A 32 2.350 -0.740 4.156 1.00 0.00 S ATOM 0 H CYS A 32 2.461 2.720 2.060 1.00 0.00 H new ATOM 0 HA CYS A 32 0.854 1.509 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.474 1.043 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.601 1.231 4.736 1.00 0.00 H new ATOM 509 N TYR A 33 2.878 2.829 5.880 1.00 0.00 N ATOM 510 CA TYR A 33 3.239 3.805 6.881 1.00 0.00 C ATOM 511 C TYR A 33 4.631 3.516 7.419 1.00 0.00 C ATOM 512 O TYR A 33 5.210 4.314 8.157 1.00 0.00 O ATOM 513 CB TYR A 33 2.226 3.750 8.009 1.00 0.00 C ATOM 514 CG TYR A 33 1.156 4.812 7.914 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.314 5.913 7.081 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.014 4.710 8.653 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.335 6.884 6.990 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.998 5.676 8.568 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.819 6.760 7.736 1.00 0.00 C ATOM 520 OH TYR A 33 -1.796 7.725 7.648 1.00 0.00 O ATOM 0 H TYR A 33 3.290 1.907 6.023 1.00 0.00 H new ATOM 0 HA TYR A 33 3.241 4.800 6.435 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.752 2.768 8.013 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.748 3.856 8.960 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.216 6.011 6.495 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.158 3.861 9.305 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.472 7.735 6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.903 5.582 9.150 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.544 7.488 8.235 1.00 0.00 H new ATOM 530 N ASN A 34 5.153 2.357 7.045 1.00 0.00 N ATOM 531 CA ASN A 34 6.467 1.924 7.479 1.00 0.00 C ATOM 532 C ASN A 34 7.548 2.389 6.512 1.00 0.00 C ATOM 533 O ASN A 34 8.724 2.468 6.867 1.00 0.00 O ATOM 534 CB ASN A 34 6.482 0.403 7.582 1.00 0.00 C ATOM 535 CG ASN A 34 5.971 -0.095 8.915 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.666 -0.022 9.929 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.748 -0.604 8.919 1.00 0.00 N ATOM 0 H ASN A 34 4.677 1.694 6.434 1.00 0.00 H new ATOM 0 HA ASN A 34 6.677 2.366 8.453 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.871 -0.018 6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.499 0.042 7.429 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.345 -0.956 9.787 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.209 -0.644 8.054 1.00 0.00 H new ATOM 544 N ASP A 35 7.139 2.690 5.287 1.00 0.00 N ATOM 545 CA ASP A 35 8.070 3.142 4.261 1.00 0.00 C ATOM 546 C ASP A 35 8.647 1.954 3.501 1.00 0.00 C ATOM 547 O ASP A 35 9.060 2.080 2.348 1.00 0.00 O ATOM 548 CB ASP A 35 9.200 3.957 4.890 1.00 0.00 C ATOM 549 CG ASP A 35 10.083 4.620 3.851 1.00 0.00 C ATOM 550 OD1 ASP A 35 10.763 3.891 3.097 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.096 5.867 3.791 1.00 0.00 O ATOM 0 H ASP A 35 6.168 2.629 4.979 1.00 0.00 H new ATOM 0 HA ASP A 35 7.526 3.775 3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.774 4.720 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 35 9.808 3.306 5.517 1.00 0.00 H new ATOM 556 N GLY A 36 8.666 0.797 4.155 1.00 0.00 N ATOM 557 CA GLY A 36 9.191 -0.401 3.530 1.00 0.00 C ATOM 558 C GLY A 36 8.107 -1.420 3.239 1.00 0.00 C ATOM 559 O GLY A 36 8.365 -2.449 2.615 1.00 0.00 O ATOM 0 H GLY A 36 8.326 0.669 5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.694 -0.133 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.942 -0.849 4.181 1.00 0.00 H new ATOM 563 N GLN A 37 6.889 -1.131 3.690 1.00 0.00 N ATOM 564 CA GLN A 37 5.763 -2.029 3.472 1.00 0.00 C ATOM 565 C GLN A 37 4.826 -1.474 2.407 1.00 0.00 C ATOM 566 O GLN A 37 4.862 -0.285 2.090 1.00 0.00 O ATOM 567 CB GLN A 37 4.996 -2.246 4.779 1.00 0.00 C ATOM 568 CG GLN A 37 5.865 -2.750 5.918 1.00 0.00 C ATOM 569 CD GLN A 37 5.174 -3.811 6.752 1.00 0.00 C ATOM 570 OE1 GLN A 37 3.927 -3.549 7.129 1.00 0.00 O flip ATOM 571 NE2 GLN A 37 5.753 -4.854 7.055 1.00 0.00 N flip ATOM 0 H GLN A 37 6.659 -0.283 4.208 1.00 0.00 H new ATOM 0 HA GLN A 37 6.154 -2.985 3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.530 -1.307 5.077 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.191 -2.960 4.604 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.790 -3.158 5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.141 -1.912 6.558 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.711 -5.014 6.744 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.275 -5.558 7.617 1.00 0.00 H new ATOM 580 N LYS A 38 3.985 -2.343 1.861 1.00 0.00 N ATOM 581 CA LYS A 38 3.032 -1.945 0.832 1.00 0.00 C ATOM 582 C LYS A 38 1.619 -2.373 1.211 1.00 0.00 C ATOM 583 O LYS A 38 1.406 -2.984 2.259 1.00 0.00 O ATOM 584 CB LYS A 38 3.420 -2.557 -0.516 1.00 0.00 C ATOM 585 CG LYS A 38 4.398 -3.714 -0.400 1.00 0.00 C ATOM 586 CD LYS A 38 3.701 -5.054 -0.567 1.00 0.00 C ATOM 587 CE LYS A 38 3.833 -5.579 -1.987 1.00 0.00 C ATOM 588 NZ LYS A 38 4.325 -6.984 -2.018 1.00 0.00 N ATOM 0 H LYS A 38 3.943 -3.330 2.114 1.00 0.00 H new ATOM 0 HA LYS A 38 3.055 -0.858 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.518 -2.904 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.860 -1.782 -1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.176 -3.611 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.891 -3.678 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.127 -5.776 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.646 -4.950 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.866 -5.522 -2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.518 -4.942 -2.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.004 -7.097 -2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.792 -7.208 -1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.523 -7.630 -2.162 1.00 0.00 H new ATOM 602 N CYS A 39 0.657 -2.050 0.355 1.00 0.00 N ATOM 603 CA CYS A 39 -0.733 -2.404 0.605 1.00 0.00 C ATOM 604 C CYS A 39 -1.057 -3.778 0.032 1.00 0.00 C ATOM 605 O CYS A 39 -0.486 -4.193 -0.976 1.00 0.00 O ATOM 606 CB CYS A 39 -1.667 -1.357 -0.002 1.00 0.00 C ATOM 607 SG CYS A 39 -3.353 -1.394 0.684 1.00 0.00 S ATOM 0 H CYS A 39 0.814 -1.544 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.883 -2.434 1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.241 -0.367 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.719 -1.511 -1.080 1.00 0.00 H new ATOM 612 N CYS A 40 -1.979 -4.477 0.683 1.00 0.00 N ATOM 613 CA CYS A 40 -2.386 -5.804 0.242 1.00 0.00 C ATOM 614 C CYS A 40 -3.893 -5.980 0.388 1.00 0.00 C ATOM 615 O CYS A 40 -4.513 -5.386 1.270 1.00 0.00 O ATOM 616 CB CYS A 40 -1.655 -6.879 1.046 1.00 0.00 C ATOM 617 SG CYS A 40 -2.187 -8.581 0.670 1.00 0.00 S ATOM 0 H CYS A 40 -2.459 -4.146 1.520 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.123 -5.909 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.585 -6.794 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.807 -6.689 2.108 1.00 0.00 H new ATOM 622 N ARG A 41 -4.477 -6.796 -0.481 1.00 0.00 N ATOM 623 CA ARG A 41 -5.913 -7.045 -0.444 1.00 0.00 C ATOM 624 C ARG A 41 -6.285 -7.888 0.772 1.00 0.00 C ATOM 625 O ARG A 41 -6.849 -8.974 0.638 1.00 0.00 O ATOM 626 CB ARG A 41 -6.365 -7.748 -1.725 1.00 0.00 C ATOM 627 CG ARG A 41 -6.872 -6.794 -2.794 1.00 0.00 C ATOM 628 CD ARG A 41 -6.630 -7.345 -4.191 1.00 0.00 C ATOM 629 NE ARG A 41 -5.231 -7.224 -4.590 1.00 0.00 N ATOM 630 CZ ARG A 41 -4.838 -7.056 -5.848 1.00 0.00 C ATOM 631 NH1 ARG A 41 -5.735 -6.991 -6.823 1.00 0.00 N ATOM 632 NH2 ARG A 41 -3.547 -6.954 -6.133 1.00 0.00 N ATOM 0 H ARG A 41 -3.980 -7.296 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.422 -6.084 -0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.531 -8.323 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.154 -8.459 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.938 -6.618 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.373 -5.831 -2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.927 -8.393 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.258 -6.813 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.516 -7.271 -3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.729 -7.070 -6.608 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.431 -6.862 -7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.854 -7.005 -5.386 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.247 -6.825 -7.099 1.00 0.00 H new ATOM 646 N LYS A 42 -5.962 -7.381 1.958 1.00 0.00 N ATOM 647 CA LYS A 42 -6.259 -8.085 3.199 1.00 0.00 C ATOM 648 C LYS A 42 -6.197 -9.595 2.996 1.00 0.00 C ATOM 649 O LYS A 42 -7.259 -10.200 2.736 1.00 0.00 O ATOM 650 CB LYS A 42 -7.641 -7.684 3.721 1.00 0.00 C ATOM 651 CG LYS A 42 -7.590 -6.757 4.924 1.00 0.00 C ATOM 652 CD LYS A 42 -6.609 -5.616 4.708 1.00 0.00 C ATOM 653 CE LYS A 42 -6.186 -4.989 6.026 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.257 -4.131 6.603 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.088 -10.160 3.097 1.00 0.00 O ATOM 0 H LYS A 42 -5.494 -6.484 2.085 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.506 -7.804 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.196 -7.196 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.194 -8.584 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.584 -6.352 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.301 -7.324 5.809 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.730 -5.986 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.066 -4.857 4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.929 -5.775 6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.287 -4.392 5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.272 -4.243 7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.070 -3.136 6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.178 -4.414 6.211 1.00 0.00 H new