USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 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 -27:sc= -0.726! USER MOD Set 1.2: A 38 LYS NZ :NH3+ -156:sc= 0.264 (180deg=0.000584) USER MOD Single : A 11 SER OG : rot -173:sc= 0.13 USER MOD Single : A 13 ASN : amide:sc= -1.41! C(o=-1.4!,f=-1.4!) USER MOD Single : A 18 HIS : no HD1:sc= -0.355 X(o=-0.35,f=-0.2) USER MOD Single : A 19 LYS NZ :NH3+ -144:sc= -0.406 (180deg=-1.68!) 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 37 GLN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 42 LYS NZ :NH3+ -124:sc= -0.13 (180deg=-0.452) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -3.390 6.416 1.494 1.00 0.00 N ATOM 137 CA ASP A 8 -2.991 5.476 2.525 1.00 0.00 C ATOM 138 C ASP A 8 -3.615 4.105 2.288 1.00 0.00 C ATOM 139 O ASP A 8 -4.638 3.985 1.615 1.00 0.00 O ATOM 140 CB ASP A 8 -3.407 6.014 3.888 1.00 0.00 C ATOM 141 CG ASP A 8 -4.025 7.397 3.799 1.00 0.00 C ATOM 142 OD1 ASP A 8 -5.233 7.489 3.499 1.00 0.00 O ATOM 143 OD2 ASP A 8 -3.298 8.386 4.027 1.00 0.00 O ATOM 0 HA ASP A 8 -1.908 5.361 2.492 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.121 5.328 4.344 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.536 6.049 4.543 1.00 0.00 H new ATOM 148 N CYS A 9 -2.990 3.072 2.846 1.00 0.00 N ATOM 149 CA CYS A 9 -3.486 1.710 2.693 1.00 0.00 C ATOM 150 C CYS A 9 -4.614 1.426 3.679 1.00 0.00 C ATOM 151 O CYS A 9 -5.696 0.988 3.289 1.00 0.00 O ATOM 152 CB CYS A 9 -2.356 0.702 2.896 1.00 0.00 C ATOM 153 SG CYS A 9 -2.901 -1.035 2.842 1.00 0.00 S ATOM 0 H CYS A 9 -2.142 3.153 3.406 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.876 1.609 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.599 0.859 2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.879 0.894 3.857 1.00 0.00 H new ATOM 158 N GLU A 10 -4.357 1.677 4.957 1.00 0.00 N ATOM 159 CA GLU A 10 -5.356 1.445 5.991 1.00 0.00 C ATOM 160 C GLU A 10 -6.556 2.367 5.797 1.00 0.00 C ATOM 161 O GLU A 10 -7.674 2.040 6.196 1.00 0.00 O ATOM 162 CB GLU A 10 -4.749 1.658 7.378 1.00 0.00 C ATOM 163 CG GLU A 10 -4.978 0.492 8.326 1.00 0.00 C ATOM 164 CD GLU A 10 -6.440 0.304 8.676 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.186 -0.246 7.837 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.842 0.708 9.787 1.00 0.00 O ATOM 0 H GLU A 10 -3.468 2.040 5.301 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.695 0.412 5.911 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.677 1.827 7.275 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.173 2.561 7.817 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.597 -0.422 7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.407 0.654 9.240 1.00 0.00 H new ATOM 173 N SER A 11 -6.316 3.516 5.175 1.00 0.00 N ATOM 174 CA SER A 11 -7.377 4.484 4.921 1.00 0.00 C ATOM 175 C SER A 11 -8.356 3.950 3.880 1.00 0.00 C ATOM 176 O SER A 11 -9.507 4.379 3.817 1.00 0.00 O ATOM 177 CB SER A 11 -6.783 5.811 4.447 1.00 0.00 C ATOM 178 OG SER A 11 -7.803 6.740 4.122 1.00 0.00 O ATOM 0 H SER A 11 -5.396 3.800 4.837 1.00 0.00 H new ATOM 0 HA SER A 11 -7.917 4.650 5.853 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.144 6.226 5.226 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.152 5.640 3.575 1.00 0.00 H new ATOM 0 HG SER A 11 -7.402 7.541 3.725 1.00 0.00 H new ATOM 184 N ILE A 12 -7.887 3.009 3.067 1.00 0.00 N ATOM 185 CA ILE A 12 -8.712 2.410 2.032 1.00 0.00 C ATOM 186 C ILE A 12 -9.250 1.060 2.482 1.00 0.00 C ATOM 187 O ILE A 12 -9.960 0.380 1.743 1.00 0.00 O ATOM 188 CB ILE A 12 -7.914 2.208 0.738 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.553 1.582 1.041 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.747 3.527 -0.001 1.00 0.00 C ATOM 191 CD1 ILE A 12 -6.029 0.713 -0.080 1.00 0.00 C ATOM 0 H ILE A 12 -6.935 2.646 3.108 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.540 3.094 1.847 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.469 1.526 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.833 2.375 1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.631 0.984 1.949 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.178 3.362 -0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.728 3.931 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.215 4.235 0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.060 0.301 0.202 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.729 -0.101 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.919 1.312 -0.984 1.00 0.00 H new ATOM 203 N ASN A 13 -8.892 0.680 3.698 1.00 0.00 N ATOM 204 CA ASN A 13 -9.321 -0.593 4.265 1.00 0.00 C ATOM 205 C ASN A 13 -8.443 -1.733 3.759 1.00 0.00 C ATOM 206 O ASN A 13 -8.936 -2.810 3.423 1.00 0.00 O ATOM 207 CB ASN A 13 -10.784 -0.864 3.913 1.00 0.00 C ATOM 208 CG ASN A 13 -11.227 -2.255 4.323 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.201 -2.606 5.503 1.00 0.00 O ATOM 210 ND2 ASN A 13 -11.637 -3.057 3.347 1.00 0.00 N ATOM 0 H ASN A 13 -8.302 1.237 4.316 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.222 -0.534 5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.416 -0.124 4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.926 -0.742 2.839 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.947 -4.005 3.562 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.642 -2.725 2.383 1.00 0.00 H new ATOM 217 N GLY A 14 -7.136 -1.486 3.712 1.00 0.00 N ATOM 218 CA GLY A 14 -6.203 -2.497 3.253 1.00 0.00 C ATOM 219 C GLY A 14 -5.225 -2.910 4.335 1.00 0.00 C ATOM 220 O GLY A 14 -5.351 -2.492 5.485 1.00 0.00 O ATOM 0 H GLY A 14 -6.708 -0.601 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.757 -3.372 2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.651 -2.116 2.394 1.00 0.00 H new ATOM 224 N VAL A 15 -4.247 -3.732 3.968 1.00 0.00 N ATOM 225 CA VAL A 15 -3.246 -4.198 4.920 1.00 0.00 C ATOM 226 C VAL A 15 -1.851 -3.735 4.520 1.00 0.00 C ATOM 227 O VAL A 15 -1.625 -3.325 3.383 1.00 0.00 O ATOM 228 CB VAL A 15 -3.252 -5.733 5.033 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.079 -6.368 3.663 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.166 -6.204 5.988 1.00 0.00 C ATOM 0 H VAL A 15 -4.127 -4.088 3.020 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.505 -3.769 5.888 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.216 -6.046 5.435 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.086 -7.454 3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.897 -6.058 3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.131 -6.049 3.231 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.187 -7.292 6.054 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.192 -5.881 5.619 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.340 -5.777 6.976 1.00 0.00 H new ATOM 240 N CYS A 16 -0.919 -3.803 5.463 1.00 0.00 N ATOM 241 CA CYS A 16 0.453 -3.390 5.203 1.00 0.00 C ATOM 242 C CYS A 16 1.421 -4.549 5.415 1.00 0.00 C ATOM 243 O CYS A 16 1.747 -4.900 6.548 1.00 0.00 O ATOM 244 CB CYS A 16 0.838 -2.216 6.104 1.00 0.00 C ATOM 245 SG CYS A 16 2.485 -1.524 5.754 1.00 0.00 S ATOM 0 H CYS A 16 -1.088 -4.139 6.411 1.00 0.00 H new ATOM 0 HA CYS A 16 0.517 -3.073 4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.093 -1.428 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.806 -2.543 7.143 1.00 0.00 H new ATOM 250 N ARG A 17 1.880 -5.137 4.314 1.00 0.00 N ATOM 251 CA ARG A 17 2.813 -6.255 4.377 1.00 0.00 C ATOM 252 C ARG A 17 4.170 -5.861 3.805 1.00 0.00 C ATOM 253 O ARG A 17 4.516 -4.681 3.755 1.00 0.00 O ATOM 254 CB ARG A 17 2.254 -7.457 3.613 1.00 0.00 C ATOM 255 CG ARG A 17 1.803 -8.594 4.514 1.00 0.00 C ATOM 256 CD ARG A 17 0.901 -9.569 3.772 1.00 0.00 C ATOM 257 NE ARG A 17 0.183 -10.453 4.685 1.00 0.00 N ATOM 258 CZ ARG A 17 0.481 -11.737 4.853 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.478 -12.282 4.171 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.218 -12.476 5.703 1.00 0.00 N ATOM 0 H ARG A 17 1.620 -4.857 3.368 1.00 0.00 H new ATOM 0 HA ARG A 17 2.945 -6.529 5.424 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.411 -7.130 3.005 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.016 -7.828 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.675 -9.123 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.272 -8.189 5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.184 -9.012 3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.500 -10.167 3.085 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.590 -10.063 5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.018 -11.716 3.516 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.706 -13.268 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.986 -12.059 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.012 -13.461 5.831 1.00 0.00 H new ATOM 274 N HIS A 18 4.937 -6.858 3.372 1.00 0.00 N ATOM 275 CA HIS A 18 6.256 -6.617 2.802 1.00 0.00 C ATOM 276 C HIS A 18 6.167 -6.414 1.296 1.00 0.00 C ATOM 277 O HIS A 18 5.482 -7.161 0.597 1.00 0.00 O ATOM 278 CB HIS A 18 7.192 -7.787 3.108 1.00 0.00 C ATOM 279 CG HIS A 18 8.488 -7.374 3.732 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.626 -8.153 3.689 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.827 -6.254 4.415 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.606 -7.531 4.320 1.00 0.00 C ATOM 283 NE2 HIS A 18 10.148 -6.378 4.769 1.00 0.00 N ATOM 0 H HIS A 18 4.666 -7.841 3.406 1.00 0.00 H new ATOM 0 HA HIS A 18 6.656 -5.710 3.255 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.683 -8.483 3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.400 -8.326 2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.179 -5.419 4.639 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.612 -7.903 4.447 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.688 -5.690 5.294 1.00 0.00 H new ATOM 292 N LYS A 19 6.869 -5.404 0.801 1.00 0.00 N ATOM 293 CA LYS A 19 6.874 -5.108 -0.626 1.00 0.00 C ATOM 294 C LYS A 19 7.431 -6.289 -1.411 1.00 0.00 C ATOM 295 O LYS A 19 7.472 -6.270 -2.641 1.00 0.00 O ATOM 296 CB LYS A 19 7.700 -3.852 -0.910 1.00 0.00 C ATOM 297 CG LYS A 19 8.452 -3.331 0.303 1.00 0.00 C ATOM 298 CD LYS A 19 9.055 -1.961 0.040 1.00 0.00 C ATOM 299 CE LYS A 19 10.572 -2.026 -0.033 1.00 0.00 C ATOM 300 NZ LYS A 19 11.151 -2.791 1.105 1.00 0.00 N ATOM 0 H LYS A 19 7.442 -4.776 1.365 1.00 0.00 H new ATOM 0 HA LYS A 19 5.847 -4.929 -0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.414 -4.069 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.039 -3.069 -1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.775 -3.274 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.243 -4.032 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.661 -1.562 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.757 -1.273 0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.870 -2.491 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.979 -1.015 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.051 -2.356 1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.487 -2.778 1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.320 -3.774 0.812 1.00 0.00 H new ATOM 314 N ASP A 20 7.855 -7.318 -0.685 1.00 0.00 N ATOM 315 CA ASP A 20 8.408 -8.516 -1.302 1.00 0.00 C ATOM 316 C ASP A 20 7.727 -9.763 -0.748 1.00 0.00 C ATOM 317 O ASP A 20 8.303 -10.851 -0.746 1.00 0.00 O ATOM 318 CB ASP A 20 9.917 -8.593 -1.061 1.00 0.00 C ATOM 319 CG ASP A 20 10.689 -8.906 -2.327 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.212 -8.534 -3.420 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.771 -9.523 -2.227 1.00 0.00 O ATOM 0 H ASP A 20 7.826 -7.345 0.334 1.00 0.00 H new ATOM 0 HA ASP A 20 8.226 -8.464 -2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.266 -7.645 -0.651 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.124 -9.359 -0.314 1.00 0.00 H new ATOM 326 N THR A 21 6.496 -9.591 -0.277 1.00 0.00 N ATOM 327 CA THR A 21 5.729 -10.696 0.281 1.00 0.00 C ATOM 328 C THR A 21 5.840 -11.927 -0.606 1.00 0.00 C ATOM 329 O THR A 21 6.888 -12.571 -0.663 1.00 0.00 O ATOM 330 CB THR A 21 4.261 -10.297 0.439 1.00 0.00 C ATOM 331 OG1 THR A 21 4.140 -8.902 0.649 1.00 0.00 O ATOM 332 CG2 THR A 21 3.573 -10.996 1.591 1.00 0.00 C ATOM 0 H THR A 21 6.009 -8.695 -0.271 1.00 0.00 H new ATOM 0 HA THR A 21 6.139 -10.935 1.262 1.00 0.00 H new ATOM 0 HB THR A 21 3.778 -10.599 -0.490 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.958 -8.562 1.069 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.535 -10.668 1.648 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.605 -12.074 1.434 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.082 -10.750 2.523 1.00 0.00 H new ATOM 340 N VAL A 22 4.754 -12.254 -1.294 1.00 0.00 N ATOM 341 CA VAL A 22 4.736 -13.410 -2.172 1.00 0.00 C ATOM 342 C VAL A 22 3.424 -13.511 -2.937 1.00 0.00 C ATOM 343 O VAL A 22 3.396 -13.421 -4.163 1.00 0.00 O ATOM 344 CB VAL A 22 4.968 -14.704 -1.369 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.755 -15.623 -1.428 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.207 -15.418 -1.873 1.00 0.00 C ATOM 0 H VAL A 22 3.877 -11.734 -1.259 1.00 0.00 H new ATOM 0 HA VAL A 22 5.544 -13.283 -2.893 1.00 0.00 H new ATOM 0 HB VAL A 22 5.120 -14.430 -0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.954 -16.526 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.889 -15.109 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.553 -15.892 -2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.360 -16.331 -1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.079 -15.670 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.074 -14.767 -1.759 1.00 0.00 H new ATOM 356 N ASN A 23 2.342 -13.712 -2.201 1.00 0.00 N ATOM 357 CA ASN A 23 1.025 -13.842 -2.801 1.00 0.00 C ATOM 358 C ASN A 23 0.017 -12.924 -2.117 1.00 0.00 C ATOM 359 O ASN A 23 -1.181 -13.206 -2.095 1.00 0.00 O ATOM 360 CB ASN A 23 0.563 -15.295 -2.711 1.00 0.00 C ATOM 361 CG ASN A 23 0.036 -15.819 -4.032 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.173 -15.942 -4.227 1.00 0.00 O ATOM 363 ND2 ASN A 23 0.947 -16.129 -4.948 1.00 0.00 N ATOM 0 H ASN A 23 2.351 -13.789 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 23 1.090 -13.546 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.395 -15.918 -2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.216 -15.379 -1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.655 -16.486 -5.858 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.939 -16.010 -4.741 1.00 0.00 H new ATOM 370 N CYS A 24 0.513 -11.822 -1.562 1.00 0.00 N ATOM 371 CA CYS A 24 -0.342 -10.857 -0.879 1.00 0.00 C ATOM 372 C CYS A 24 -0.629 -9.660 -1.778 1.00 0.00 C ATOM 373 O CYS A 24 -0.165 -8.550 -1.518 1.00 0.00 O ATOM 374 CB CYS A 24 0.315 -10.391 0.420 1.00 0.00 C ATOM 375 SG CYS A 24 -0.862 -9.771 1.665 1.00 0.00 S ATOM 0 H CYS A 24 1.503 -11.575 -1.572 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.287 -11.346 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.878 -11.220 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.033 -9.604 0.190 1.00 0.00 H new ATOM 380 N ARG A 25 -1.396 -9.895 -2.836 1.00 0.00 N ATOM 381 CA ARG A 25 -1.746 -8.838 -3.777 1.00 0.00 C ATOM 382 C ARG A 25 -1.545 -7.463 -3.149 1.00 0.00 C ATOM 383 O ARG A 25 -2.030 -7.194 -2.051 1.00 0.00 O ATOM 384 CB ARG A 25 -3.196 -8.994 -4.237 1.00 0.00 C ATOM 385 CG ARG A 25 -3.678 -10.435 -4.252 1.00 0.00 C ATOM 386 CD ARG A 25 -4.508 -10.733 -5.491 1.00 0.00 C ATOM 387 NE ARG A 25 -5.001 -12.106 -5.503 1.00 0.00 N ATOM 388 CZ ARG A 25 -6.198 -12.455 -5.963 1.00 0.00 C ATOM 389 NH1 ARG A 25 -7.018 -11.532 -6.447 1.00 0.00 N ATOM 390 NH2 ARG A 25 -6.574 -13.726 -5.940 1.00 0.00 N ATOM 0 H ARG A 25 -1.788 -10.809 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.087 -8.923 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.841 -8.411 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.298 -8.575 -5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.820 -11.107 -4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.272 -10.630 -3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.352 -10.045 -5.536 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.905 -10.557 -6.382 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.393 -12.839 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.730 -10.554 -6.466 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.937 -11.800 -6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.944 -14.437 -5.569 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.493 -13.992 -6.293 1.00 0.00 H new ATOM 404 N GLU A 26 -0.830 -6.595 -3.856 1.00 0.00 N ATOM 405 CA GLU A 26 -0.567 -5.246 -3.368 1.00 0.00 C ATOM 406 C GLU A 26 -1.503 -4.241 -4.029 1.00 0.00 C ATOM 407 O GLU A 26 -1.983 -4.463 -5.141 1.00 0.00 O ATOM 408 CB GLU A 26 0.889 -4.858 -3.635 1.00 0.00 C ATOM 409 CG GLU A 26 1.181 -3.388 -3.388 1.00 0.00 C ATOM 410 CD GLU A 26 2.226 -2.834 -4.336 1.00 0.00 C ATOM 411 OE1 GLU A 26 2.224 -3.232 -5.520 1.00 0.00 O ATOM 412 OE2 GLU A 26 3.048 -2.002 -3.895 1.00 0.00 O ATOM 0 H GLU A 26 -0.422 -6.801 -4.768 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.746 -5.232 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.539 -5.461 -3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.137 -5.101 -4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.260 -2.816 -3.494 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.521 -3.257 -2.361 1.00 0.00 H new ATOM 419 N ILE A 27 -1.761 -3.135 -3.339 1.00 0.00 N ATOM 420 CA ILE A 27 -2.638 -2.100 -3.860 1.00 0.00 C ATOM 421 C ILE A 27 -1.830 -0.951 -4.457 1.00 0.00 C ATOM 422 O ILE A 27 -1.522 0.028 -3.776 1.00 0.00 O ATOM 423 CB ILE A 27 -3.568 -1.556 -2.761 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.681 -2.562 -2.461 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.155 -0.220 -3.181 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.341 -2.352 -1.116 1.00 0.00 C ATOM 0 H ILE A 27 -1.373 -2.935 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.246 -2.553 -4.643 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.985 -1.406 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.438 -2.497 -3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.268 -3.570 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.811 0.153 -2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.349 0.494 -3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.727 -0.347 -4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.120 -3.101 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.596 -2.447 -0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.784 -1.357 -1.079 1.00 0.00 H new ATOM 438 N PHE A 28 -1.488 -1.089 -5.735 1.00 0.00 N ATOM 439 CA PHE A 28 -0.709 -0.080 -6.448 1.00 0.00 C ATOM 440 C PHE A 28 -1.353 1.299 -6.351 1.00 0.00 C ATOM 441 O PHE A 28 -0.991 2.214 -7.092 1.00 0.00 O ATOM 442 CB PHE A 28 -0.574 -0.475 -7.917 1.00 0.00 C ATOM 443 CG PHE A 28 -1.083 -1.857 -8.212 1.00 0.00 C ATOM 444 CD1 PHE A 28 -0.567 -2.956 -7.545 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.082 -2.056 -9.152 1.00 0.00 C ATOM 446 CE1 PHE A 28 -1.036 -4.228 -7.810 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.556 -3.327 -9.421 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.033 -4.413 -8.749 1.00 0.00 C ATOM 0 H PHE A 28 -1.741 -1.898 -6.303 1.00 0.00 H new ATOM 0 HA PHE A 28 0.275 -0.029 -5.982 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.118 0.243 -8.530 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.475 -0.412 -8.208 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.211 -2.817 -6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.495 -1.209 -9.680 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.624 -5.077 -7.284 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.334 -3.470 -10.156 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.402 -5.406 -8.957 1.00 0.00 H new ATOM 458 N LEU A 29 -2.313 1.443 -5.450 1.00 0.00 N ATOM 459 CA LEU A 29 -3.009 2.708 -5.277 1.00 0.00 C ATOM 460 C LEU A 29 -2.788 3.278 -3.882 1.00 0.00 C ATOM 461 O LEU A 29 -2.546 4.474 -3.720 1.00 0.00 O ATOM 462 CB LEU A 29 -4.497 2.504 -5.532 1.00 0.00 C ATOM 463 CG LEU A 29 -4.860 2.191 -6.984 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.886 1.071 -7.050 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.379 3.437 -7.686 1.00 0.00 C ATOM 0 H LEU A 29 -2.628 0.699 -4.827 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.607 3.425 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.852 1.690 -4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.031 3.403 -5.224 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.959 1.859 -7.499 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.131 0.863 -8.092 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.475 0.173 -6.588 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.788 1.372 -6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.632 3.194 -8.718 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.268 3.802 -7.171 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.610 4.209 -7.673 1.00 0.00 H new ATOM 477 N ALA A 30 -2.877 2.415 -2.881 1.00 0.00 N ATOM 478 CA ALA A 30 -2.691 2.831 -1.495 1.00 0.00 C ATOM 479 C ALA A 30 -1.287 2.497 -1.000 1.00 0.00 C ATOM 480 O ALA A 30 -0.708 1.480 -1.380 1.00 0.00 O ATOM 481 CB ALA A 30 -3.734 2.176 -0.604 1.00 0.00 C ATOM 0 H ALA A 30 -3.077 1.422 -3.000 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.814 3.913 -1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.584 2.495 0.427 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.730 2.470 -0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.637 1.092 -0.666 1.00 0.00 H new ATOM 487 N ASP A 31 -0.748 3.363 -0.148 1.00 0.00 N ATOM 488 CA ASP A 31 0.586 3.165 0.406 1.00 0.00 C ATOM 489 C ASP A 31 0.510 2.576 1.806 1.00 0.00 C ATOM 490 O ASP A 31 -0.576 2.318 2.324 1.00 0.00 O ATOM 491 CB ASP A 31 1.348 4.490 0.440 1.00 0.00 C ATOM 492 CG ASP A 31 2.477 4.534 -0.572 1.00 0.00 C ATOM 493 OD1 ASP A 31 2.185 4.594 -1.784 1.00 0.00 O ATOM 494 OD2 ASP A 31 3.652 4.510 -0.151 1.00 0.00 O ATOM 0 H ASP A 31 -1.216 4.210 0.174 1.00 0.00 H new ATOM 0 HA ASP A 31 1.118 2.463 -0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.656 5.309 0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.753 4.647 1.440 1.00 0.00 H new ATOM 499 N CYS A 32 1.670 2.372 2.417 1.00 0.00 N ATOM 500 CA CYS A 32 1.734 1.823 3.757 1.00 0.00 C ATOM 501 C CYS A 32 1.928 2.942 4.766 1.00 0.00 C ATOM 502 O CYS A 32 1.312 4.003 4.657 1.00 0.00 O ATOM 503 CB CYS A 32 2.881 0.817 3.870 1.00 0.00 C ATOM 504 SG CYS A 32 2.353 -0.925 3.819 1.00 0.00 S ATOM 0 H CYS A 32 2.578 2.580 2.002 1.00 0.00 H new ATOM 0 HA CYS A 32 0.796 1.308 3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.587 0.995 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.416 0.996 4.803 1.00 0.00 H new ATOM 509 N TYR A 33 2.779 2.701 5.748 1.00 0.00 N ATOM 510 CA TYR A 33 3.045 3.684 6.771 1.00 0.00 C ATOM 511 C TYR A 33 4.361 3.378 7.470 1.00 0.00 C ATOM 512 O TYR A 33 4.854 4.168 8.276 1.00 0.00 O ATOM 513 CB TYR A 33 1.904 3.679 7.771 1.00 0.00 C ATOM 514 CG TYR A 33 0.978 4.865 7.636 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.369 6.127 8.059 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.289 4.720 7.082 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.525 7.214 7.935 1.00 0.00 C ATOM 518 CE2 TYR A 33 -1.139 5.802 6.955 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.728 7.047 7.384 1.00 0.00 C ATOM 520 OH TYR A 33 -1.571 8.127 7.260 1.00 0.00 O ATOM 0 H TYR A 33 3.297 1.829 5.854 1.00 0.00 H new ATOM 0 HA TYR A 33 3.124 4.671 6.314 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.327 2.762 7.648 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.316 3.663 8.780 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.349 6.262 8.492 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.614 3.746 6.746 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.845 8.190 8.268 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.120 5.674 6.522 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.414 7.839 6.852 1.00 0.00 H new ATOM 530 N ASN A 34 4.917 2.217 7.153 1.00 0.00 N ATOM 531 CA ASN A 34 6.170 1.775 7.736 1.00 0.00 C ATOM 532 C ASN A 34 7.354 2.242 6.898 1.00 0.00 C ATOM 533 O ASN A 34 8.487 2.300 7.377 1.00 0.00 O ATOM 534 CB ASN A 34 6.171 0.254 7.834 1.00 0.00 C ATOM 535 CG ASN A 34 5.562 -0.243 9.126 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.168 -0.147 10.192 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.352 -0.779 9.034 1.00 0.00 N ATOM 0 H ASN A 34 4.512 1.559 6.487 1.00 0.00 H new ATOM 0 HA ASN A 34 6.266 2.209 8.731 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.618 -0.162 6.992 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.195 -0.111 7.754 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.886 -1.133 9.870 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.888 -0.837 8.128 1.00 0.00 H new ATOM 544 N ASP A 35 7.081 2.572 5.642 1.00 0.00 N ATOM 545 CA ASP A 35 8.117 3.032 4.727 1.00 0.00 C ATOM 546 C ASP A 35 8.746 1.855 3.989 1.00 0.00 C ATOM 547 O ASP A 35 9.284 2.011 2.893 1.00 0.00 O ATOM 548 CB ASP A 35 9.194 3.806 5.488 1.00 0.00 C ATOM 549 CG ASP A 35 8.659 5.083 6.108 1.00 0.00 C ATOM 550 OD1 ASP A 35 7.673 5.632 5.575 1.00 0.00 O ATOM 551 OD2 ASP A 35 9.227 5.531 7.126 1.00 0.00 O ATOM 0 H ASP A 35 6.148 2.529 5.233 1.00 0.00 H new ATOM 0 HA ASP A 35 7.655 3.695 3.995 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.609 3.171 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.011 4.050 4.809 1.00 0.00 H new ATOM 556 N GLY A 36 8.673 0.676 4.598 1.00 0.00 N ATOM 557 CA GLY A 36 9.239 -0.512 3.986 1.00 0.00 C ATOM 558 C GLY A 36 8.184 -1.546 3.642 1.00 0.00 C ATOM 559 O GLY A 36 8.500 -2.611 3.112 1.00 0.00 O ATOM 0 H GLY A 36 8.232 0.522 5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.776 -0.230 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.969 -0.954 4.664 1.00 0.00 H new ATOM 563 N GLN A 37 6.927 -1.231 3.943 1.00 0.00 N ATOM 564 CA GLN A 37 5.825 -2.142 3.660 1.00 0.00 C ATOM 565 C GLN A 37 4.872 -1.543 2.631 1.00 0.00 C ATOM 566 O GLN A 37 4.833 -0.327 2.441 1.00 0.00 O ATOM 567 CB GLN A 37 5.067 -2.472 4.947 1.00 0.00 C ATOM 568 CG GLN A 37 5.948 -3.049 6.042 1.00 0.00 C ATOM 569 CD GLN A 37 5.319 -4.248 6.725 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.787 -5.377 6.578 1.00 0.00 O ATOM 571 NE2 GLN A 37 4.251 -4.008 7.477 1.00 0.00 N ATOM 0 H GLN A 37 6.648 -0.354 4.382 1.00 0.00 H new ATOM 0 HA GLN A 37 6.242 -3.060 3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.587 -1.567 5.318 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.273 -3.183 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.908 -3.341 5.615 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.151 -2.277 6.785 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.897 -3.056 7.571 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.785 -4.776 7.961 1.00 0.00 H new ATOM 580 N LYS A 38 4.105 -2.404 1.974 1.00 0.00 N ATOM 581 CA LYS A 38 3.149 -1.962 0.964 1.00 0.00 C ATOM 582 C LYS A 38 1.735 -2.396 1.333 1.00 0.00 C ATOM 583 O LYS A 38 1.518 -3.023 2.369 1.00 0.00 O ATOM 584 CB LYS A 38 3.527 -2.528 -0.406 1.00 0.00 C ATOM 585 CG LYS A 38 4.299 -3.835 -0.330 1.00 0.00 C ATOM 586 CD LYS A 38 3.370 -5.034 -0.426 1.00 0.00 C ATOM 587 CE LYS A 38 3.437 -5.680 -1.799 1.00 0.00 C ATOM 588 NZ LYS A 38 3.172 -7.144 -1.737 1.00 0.00 N ATOM 0 H LYS A 38 4.126 -3.413 2.122 1.00 0.00 H new ATOM 0 HA LYS A 38 3.178 -0.873 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.619 -2.685 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.126 -1.792 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.031 -3.874 -1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.855 -3.877 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.639 -5.766 0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.347 -4.720 -0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.710 -5.207 -2.459 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.421 -5.507 -2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.606 -7.611 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.579 -7.534 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.146 -7.312 -1.746 1.00 0.00 H new ATOM 602 N CYS A 39 0.773 -2.055 0.481 1.00 0.00 N ATOM 603 CA CYS A 39 -0.619 -2.410 0.722 1.00 0.00 C ATOM 604 C CYS A 39 -0.959 -3.765 0.111 1.00 0.00 C ATOM 605 O CYS A 39 -0.408 -4.150 -0.921 1.00 0.00 O ATOM 606 CB CYS A 39 -1.549 -1.339 0.153 1.00 0.00 C ATOM 607 SG CYS A 39 -3.224 -1.366 0.867 1.00 0.00 S ATOM 0 H CYS A 39 0.933 -1.534 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.762 -2.474 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.106 -0.358 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.622 -1.471 -0.927 1.00 0.00 H new ATOM 612 N CYS A 40 -1.876 -4.477 0.755 1.00 0.00 N ATOM 613 CA CYS A 40 -2.307 -5.787 0.283 1.00 0.00 C ATOM 614 C CYS A 40 -3.822 -5.917 0.390 1.00 0.00 C ATOM 615 O CYS A 40 -4.449 -5.271 1.229 1.00 0.00 O ATOM 616 CB CYS A 40 -1.630 -6.893 1.092 1.00 0.00 C ATOM 617 SG CYS A 40 -2.110 -8.579 0.596 1.00 0.00 S ATOM 0 H CYS A 40 -2.338 -4.167 1.610 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.018 -5.889 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.549 -6.791 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.868 -6.755 2.147 1.00 0.00 H new ATOM 622 N ARG A 41 -4.405 -6.751 -0.461 1.00 0.00 N ATOM 623 CA ARG A 41 -5.848 -6.956 -0.453 1.00 0.00 C ATOM 624 C ARG A 41 -6.270 -7.770 0.765 1.00 0.00 C ATOM 625 O ARG A 41 -6.965 -8.779 0.642 1.00 0.00 O ATOM 626 CB ARG A 41 -6.293 -7.661 -1.736 1.00 0.00 C ATOM 627 CG ARG A 41 -6.543 -6.710 -2.895 1.00 0.00 C ATOM 628 CD ARG A 41 -6.349 -7.402 -4.235 1.00 0.00 C ATOM 629 NE ARG A 41 -5.168 -6.911 -4.938 1.00 0.00 N ATOM 630 CZ ARG A 41 -4.786 -7.350 -6.131 1.00 0.00 C ATOM 631 NH1 ARG A 41 -5.491 -8.286 -6.752 1.00 0.00 N ATOM 632 NH2 ARG A 41 -3.699 -6.853 -6.707 1.00 0.00 N ATOM 0 H ARG A 41 -3.903 -7.295 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.331 -5.980 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.531 -8.384 -2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.205 -8.223 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.557 -6.316 -2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.865 -5.859 -2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.257 -8.477 -4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.231 -7.245 -4.855 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.605 -6.190 -4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.328 -8.669 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.196 -8.622 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.155 -6.132 -6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.407 -7.192 -7.624 1.00 0.00 H new ATOM 646 N LYS A 42 -5.843 -7.322 1.940 1.00 0.00 N ATOM 647 CA LYS A 42 -6.170 -8.002 3.186 1.00 0.00 C ATOM 648 C LYS A 42 -6.121 -9.516 3.009 1.00 0.00 C ATOM 649 O LYS A 42 -5.331 -9.987 2.163 1.00 0.00 O ATOM 650 CB LYS A 42 -7.555 -7.578 3.675 1.00 0.00 C ATOM 651 CG LYS A 42 -7.517 -6.655 4.882 1.00 0.00 C ATOM 652 CD LYS A 42 -6.240 -5.830 4.913 1.00 0.00 C ATOM 653 CE LYS A 42 -6.096 -5.075 6.223 1.00 0.00 C ATOM 654 NZ LYS A 42 -5.810 -5.990 7.363 1.00 0.00 N ATOM 655 OXT LYS A 42 -6.871 -10.218 3.719 1.00 0.00 O ATOM 0 H LYS A 42 -5.268 -6.488 2.055 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.427 -7.718 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.081 -7.078 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.131 -8.469 3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.380 -5.990 4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.592 -7.245 5.795 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.380 -6.484 4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.242 -5.123 4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.293 -4.344 6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.012 -4.519 6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.527 -5.856 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.835 -6.976 7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.868 -5.778 7.750 1.00 0.00 H new