USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 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 37 LYS NZ :NH3+ -158:sc= 0.151 (180deg=0) USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 10 LYS NZ :NH3+ 145:sc= -1.22 (180deg=-3.41!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.14) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 130:sc= -1.05 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0242 X(o=-0.024,f=-0.32) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 157:sc= -0.382 (180deg=-1.45!) USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= -1.19 (180deg=-3.56!) USER MOD Single : A 51 THR OG1 : rot 69:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 2.949 8.960 3.535 1.00 0.00 N ATOM 146 CA LEU A 9 3.141 7.656 2.906 1.00 0.00 C ATOM 147 C LEU A 9 3.733 6.696 3.919 1.00 0.00 C ATOM 148 O LEU A 9 3.347 5.531 3.999 1.00 0.00 O ATOM 149 CB LEU A 9 4.061 7.762 1.688 1.00 0.00 C ATOM 150 CG LEU A 9 3.370 8.168 0.385 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.347 7.119 -0.023 1.00 0.00 C ATOM 152 CD2 LEU A 9 2.712 9.533 0.531 1.00 0.00 C ATOM 0 HA LEU A 9 2.174 7.286 2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.845 8.487 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.550 6.800 1.537 1.00 0.00 H new ATOM 0 HG LEU A 9 4.124 8.235 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.865 7.423 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.847 6.162 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.596 7.019 0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.226 9.805 -0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.969 9.495 1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.469 10.278 0.776 1.00 0.00 H new ATOM 164 N LYS A 10 4.665 7.220 4.705 1.00 0.00 N ATOM 165 CA LYS A 10 5.324 6.452 5.746 1.00 0.00 C ATOM 166 C LYS A 10 4.301 5.647 6.535 1.00 0.00 C ATOM 167 O LYS A 10 4.556 4.512 6.938 1.00 0.00 O ATOM 168 CB LYS A 10 6.070 7.408 6.668 1.00 0.00 C ATOM 169 CG LYS A 10 7.564 7.130 6.768 1.00 0.00 C ATOM 170 CD LYS A 10 8.192 7.845 7.955 1.00 0.00 C ATOM 171 CE LYS A 10 8.464 9.305 7.640 1.00 0.00 C ATOM 172 NZ LYS A 10 7.208 10.087 7.479 1.00 0.00 N ATOM 0 H LYS A 10 4.983 8.187 4.637 1.00 0.00 H new ATOM 0 HA LYS A 10 6.030 5.755 5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.923 8.428 6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.632 7.351 7.665 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.729 6.057 6.861 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.056 7.449 5.849 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.529 7.774 8.817 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.124 7.350 8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.063 9.742 8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.053 9.374 6.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.349 11.050 7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.956 10.135 6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.441 9.624 8.006 1.00 0.00 H new ATOM 186 N GLN A 11 3.135 6.249 6.732 1.00 0.00 N ATOM 187 CA GLN A 11 2.044 5.605 7.448 1.00 0.00 C ATOM 188 C GLN A 11 1.537 4.404 6.660 1.00 0.00 C ATOM 189 O GLN A 11 1.360 3.315 7.206 1.00 0.00 O ATOM 190 CB GLN A 11 0.910 6.609 7.677 1.00 0.00 C ATOM 191 CG GLN A 11 -0.370 5.983 8.210 1.00 0.00 C ATOM 192 CD GLN A 11 -1.354 7.015 8.723 1.00 0.00 C ATOM 193 OE1 GLN A 11 -2.396 7.253 8.114 1.00 0.00 O ATOM 194 NE2 GLN A 11 -1.028 7.633 9.850 1.00 0.00 N ATOM 0 H GLN A 11 2.921 7.190 6.402 1.00 0.00 H new ATOM 0 HA GLN A 11 2.408 5.257 8.415 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.249 7.371 8.378 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.691 7.115 6.737 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.841 5.399 7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.124 5.290 9.014 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.153 7.404 10.322 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.652 8.337 10.245 1.00 0.00 H new ATOM 203 N ALA A 12 1.313 4.612 5.364 1.00 0.00 N ATOM 204 CA ALA A 12 0.838 3.549 4.492 1.00 0.00 C ATOM 205 C ALA A 12 1.903 2.473 4.329 1.00 0.00 C ATOM 206 O ALA A 12 1.614 1.280 4.419 1.00 0.00 O ATOM 207 CB ALA A 12 0.439 4.113 3.136 1.00 0.00 C ATOM 0 H ALA A 12 1.454 5.508 4.898 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.041 3.095 4.950 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.086 3.305 2.495 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.357 4.846 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.302 4.592 2.673 1.00 0.00 H new ATOM 213 N LYS A 13 3.140 2.902 4.097 1.00 0.00 N ATOM 214 CA LYS A 13 4.248 1.972 3.930 1.00 0.00 C ATOM 215 C LYS A 13 4.440 1.135 5.192 1.00 0.00 C ATOM 216 O LYS A 13 4.495 -0.094 5.130 1.00 0.00 O ATOM 217 CB LYS A 13 5.535 2.733 3.606 1.00 0.00 C ATOM 218 CG LYS A 13 5.418 3.631 2.384 1.00 0.00 C ATOM 219 CD LYS A 13 6.446 3.271 1.323 1.00 0.00 C ATOM 220 CE LYS A 13 6.504 4.320 0.225 1.00 0.00 C ATOM 221 NZ LYS A 13 5.364 4.194 -0.724 1.00 0.00 N ATOM 0 H LYS A 13 3.398 3.886 4.021 1.00 0.00 H new ATOM 0 HA LYS A 13 4.014 1.304 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.816 3.340 4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.340 2.017 3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.416 3.546 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.551 4.671 2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.428 3.172 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.199 2.302 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.496 5.314 0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.443 4.223 -0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.485 4.871 -1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.336 3.227 -1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.474 4.396 -0.226 1.00 0.00 H new ATOM 235 N GLU A 14 4.534 1.810 6.334 1.00 0.00 N ATOM 236 CA GLU A 14 4.711 1.121 7.612 1.00 0.00 C ATOM 237 C GLU A 14 3.512 0.222 7.904 1.00 0.00 C ATOM 238 O GLU A 14 3.657 -0.842 8.507 1.00 0.00 O ATOM 239 CB GLU A 14 4.946 2.111 8.766 1.00 0.00 C ATOM 240 CG GLU A 14 3.696 2.838 9.248 1.00 0.00 C ATOM 241 CD GLU A 14 3.962 3.705 10.456 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.013 4.374 10.482 1.00 0.00 O ATOM 243 OE2 GLU A 14 3.121 3.717 11.380 1.00 0.00 O ATOM 0 H GLU A 14 4.491 2.827 6.403 1.00 0.00 H new ATOM 0 HA GLU A 14 5.603 0.499 7.532 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.382 1.571 9.606 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.680 2.851 8.447 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.305 3.456 8.440 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.925 2.107 9.492 1.00 0.00 H new ATOM 250 N GLU A 15 2.331 0.652 7.467 1.00 0.00 N ATOM 251 CA GLU A 15 1.114 -0.121 7.673 1.00 0.00 C ATOM 252 C GLU A 15 1.057 -1.288 6.698 1.00 0.00 C ATOM 253 O GLU A 15 0.540 -2.359 7.019 1.00 0.00 O ATOM 254 CB GLU A 15 -0.118 0.768 7.500 1.00 0.00 C ATOM 255 CG GLU A 15 -1.401 0.139 8.022 1.00 0.00 C ATOM 256 CD GLU A 15 -2.353 1.160 8.608 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.890 2.037 9.370 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.563 1.089 8.305 1.00 0.00 O ATOM 0 H GLU A 15 2.193 1.531 6.969 1.00 0.00 H new ATOM 0 HA GLU A 15 1.123 -0.513 8.690 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.050 1.713 8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.242 1.001 6.442 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.898 -0.392 7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.155 -0.602 8.783 1.00 0.00 H new ATOM 265 N ALA A 16 1.598 -1.074 5.502 1.00 0.00 N ATOM 266 CA ALA A 16 1.618 -2.107 4.474 1.00 0.00 C ATOM 267 C ALA A 16 2.353 -3.348 4.966 1.00 0.00 C ATOM 268 O ALA A 16 1.900 -4.474 4.761 1.00 0.00 O ATOM 269 CB ALA A 16 2.261 -1.570 3.203 1.00 0.00 C ATOM 0 H ALA A 16 2.029 -0.193 5.222 1.00 0.00 H new ATOM 0 HA ALA A 16 0.590 -2.392 4.251 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.270 -2.351 2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.690 -0.716 2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.284 -1.259 3.416 1.00 0.00 H new ATOM 275 N ILE A 17 3.489 -3.134 5.627 1.00 0.00 N ATOM 276 CA ILE A 17 4.279 -4.240 6.160 1.00 0.00 C ATOM 277 C ILE A 17 3.581 -4.857 7.366 1.00 0.00 C ATOM 278 O ILE A 17 3.404 -6.070 7.448 1.00 0.00 O ATOM 279 CB ILE A 17 5.699 -3.799 6.586 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.198 -2.619 5.727 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.659 -4.975 6.477 1.00 0.00 C ATOM 282 CD1 ILE A 17 5.944 -2.801 4.247 1.00 0.00 C ATOM 0 H ILE A 17 3.881 -2.209 5.805 1.00 0.00 H new ATOM 0 HA ILE A 17 4.372 -4.970 5.356 1.00 0.00 H new ATOM 0 HB ILE A 17 5.658 -3.463 7.622 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.709 -1.704 6.062 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.268 -2.487 5.891 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.658 -4.659 6.778 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.322 -5.781 7.128 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.686 -5.328 5.446 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.320 -1.934 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.455 -3.698 3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.873 -2.902 4.071 1.00 0.00 H new ATOM 294 N LYS A 18 3.181 -3.995 8.292 1.00 0.00 N ATOM 295 CA LYS A 18 2.493 -4.411 9.509 1.00 0.00 C ATOM 296 C LYS A 18 1.274 -5.252 9.173 1.00 0.00 C ATOM 297 O LYS A 18 1.084 -6.333 9.726 1.00 0.00 O ATOM 298 CB LYS A 18 2.073 -3.189 10.328 1.00 0.00 C ATOM 299 CG LYS A 18 1.316 -3.536 11.600 1.00 0.00 C ATOM 300 CD LYS A 18 1.543 -2.495 12.683 1.00 0.00 C ATOM 301 CE LYS A 18 0.412 -2.493 13.699 1.00 0.00 C ATOM 302 NZ LYS A 18 0.911 -2.250 15.083 1.00 0.00 N ATOM 0 H LYS A 18 3.324 -2.988 8.221 1.00 0.00 H new ATOM 0 HA LYS A 18 3.182 -5.014 10.101 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.962 -2.615 10.590 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.449 -2.545 9.709 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.251 -3.610 11.382 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.636 -4.514 11.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.488 -2.695 13.189 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.627 -1.508 12.229 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.313 -1.724 13.434 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.110 -3.449 13.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.110 -2.256 15.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.584 -2.998 15.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.387 -1.326 15.123 1.00 0.00 H new ATOM 316 N GLU A 19 0.457 -4.762 8.245 1.00 0.00 N ATOM 317 CA GLU A 19 -0.730 -5.506 7.832 1.00 0.00 C ATOM 318 C GLU A 19 -0.305 -6.875 7.339 1.00 0.00 C ATOM 319 O GLU A 19 -0.894 -7.892 7.702 1.00 0.00 O ATOM 320 CB GLU A 19 -1.522 -4.767 6.744 1.00 0.00 C ATOM 321 CG GLU A 19 -2.763 -5.517 6.291 1.00 0.00 C ATOM 322 CD GLU A 19 -4.046 -4.772 6.607 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.421 -4.712 7.795 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.676 -4.250 5.663 1.00 0.00 O ATOM 0 H GLU A 19 0.591 -3.869 7.771 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.391 -5.606 8.693 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.815 -3.787 7.120 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.874 -4.598 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.705 -5.692 5.217 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.788 -6.495 6.772 1.00 0.00 H new ATOM 331 N LEU A 20 0.758 -6.897 6.542 1.00 0.00 N ATOM 332 CA LEU A 20 1.294 -8.144 6.044 1.00 0.00 C ATOM 333 C LEU A 20 1.817 -8.957 7.220 1.00 0.00 C ATOM 334 O LEU A 20 1.752 -10.188 7.225 1.00 0.00 O ATOM 335 CB LEU A 20 2.418 -7.872 5.055 1.00 0.00 C ATOM 336 CG LEU A 20 2.323 -8.672 3.760 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.463 -7.922 2.759 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.711 -8.943 3.201 1.00 0.00 C ATOM 0 H LEU A 20 1.259 -6.065 6.232 1.00 0.00 H new ATOM 0 HA LEU A 20 0.511 -8.702 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.423 -6.809 4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.371 -8.094 5.536 1.00 0.00 H new ATOM 0 HG LEU A 20 1.855 -9.635 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.397 -8.496 1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.464 -7.781 3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.910 -6.950 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.626 -9.515 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.212 -7.997 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.291 -9.512 3.928 1.00 0.00 H new ATOM 350 N VAL A 21 2.328 -8.245 8.225 1.00 0.00 N ATOM 351 CA VAL A 21 2.857 -8.881 9.424 1.00 0.00 C ATOM 352 C VAL A 21 1.728 -9.458 10.271 1.00 0.00 C ATOM 353 O VAL A 21 1.884 -10.506 10.896 1.00 0.00 O ATOM 354 CB VAL A 21 3.693 -7.914 10.294 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.333 -8.661 11.447 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.752 -7.211 9.454 1.00 0.00 C ATOM 0 H VAL A 21 2.385 -7.227 8.229 1.00 0.00 H new ATOM 0 HA VAL A 21 3.514 -9.679 9.079 1.00 0.00 H new ATOM 0 HB VAL A 21 3.026 -7.155 10.702 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.918 -7.967 12.050 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.556 -9.112 12.064 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.986 -9.442 11.057 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.328 -6.536 10.086 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.418 -7.953 9.013 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.268 -6.641 8.661 1.00 0.00 H new ATOM 366 N ASP A 22 0.589 -8.768 10.284 1.00 0.00 N ATOM 367 CA ASP A 22 -0.563 -9.219 11.054 1.00 0.00 C ATOM 368 C ASP A 22 -1.204 -10.448 10.415 1.00 0.00 C ATOM 369 O ASP A 22 -1.966 -11.168 11.061 1.00 0.00 O ATOM 370 CB ASP A 22 -1.593 -8.094 11.173 1.00 0.00 C ATOM 371 CG ASP A 22 -1.387 -7.251 12.414 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.146 -7.830 13.494 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.464 -6.008 12.308 1.00 0.00 O ATOM 0 H ASP A 22 0.442 -7.898 9.772 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.216 -9.494 12.050 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.535 -7.457 10.291 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.595 -8.523 11.191 1.00 0.00 H new ATOM 378 N ALA A 23 -0.894 -10.685 9.142 1.00 0.00 N ATOM 379 CA ALA A 23 -1.444 -11.826 8.422 1.00 0.00 C ATOM 380 C ALA A 23 -0.354 -12.597 7.683 1.00 0.00 C ATOM 381 O ALA A 23 0.072 -13.660 8.126 1.00 0.00 O ATOM 382 CB ALA A 23 -2.513 -11.359 7.445 1.00 0.00 C ATOM 0 H ALA A 23 -0.265 -10.101 8.590 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.893 -12.500 9.151 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.919 -12.218 6.911 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.313 -10.861 7.992 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.074 -10.663 6.731 1.00 0.00 H new ATOM 388 N GLY A 24 0.085 -12.056 6.552 1.00 0.00 N ATOM 389 CA GLY A 24 1.111 -12.701 5.761 1.00 0.00 C ATOM 390 C GLY A 24 0.900 -12.497 4.275 1.00 0.00 C ATOM 391 O GLY A 24 1.486 -11.597 3.679 1.00 0.00 O ATOM 0 H GLY A 24 -0.256 -11.175 6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.087 -12.308 6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.120 -13.768 5.982 1.00 0.00 H new ATOM 395 N THR A 25 0.046 -13.325 3.681 1.00 0.00 N ATOM 396 CA THR A 25 -0.269 -13.229 2.257 1.00 0.00 C ATOM 397 C THR A 25 0.989 -13.086 1.393 1.00 0.00 C ATOM 398 O THR A 25 2.103 -13.042 1.904 1.00 0.00 O ATOM 399 CB THR A 25 -1.232 -12.055 2.018 1.00 0.00 C ATOM 400 OG1 THR A 25 -2.171 -12.374 1.005 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.547 -10.756 1.624 1.00 0.00 C ATOM 0 H THR A 25 -0.444 -14.076 4.167 1.00 0.00 H new ATOM 0 HA THR A 25 -0.751 -14.160 1.957 1.00 0.00 H new ATOM 0 HB THR A 25 -1.719 -11.897 2.980 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.076 -12.174 1.323 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.297 -9.980 1.474 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.138 -10.451 2.415 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.011 -10.905 0.699 1.00 0.00 H new ATOM 409 N ALA A 26 0.787 -13.008 0.081 1.00 0.00 N ATOM 410 CA ALA A 26 1.891 -12.863 -0.856 1.00 0.00 C ATOM 411 C ALA A 26 2.572 -11.511 -0.692 1.00 0.00 C ATOM 412 O ALA A 26 2.108 -10.504 -1.228 1.00 0.00 O ATOM 413 CB ALA A 26 1.398 -13.038 -2.284 1.00 0.00 C ATOM 0 H ALA A 26 -0.134 -13.043 -0.356 1.00 0.00 H new ATOM 0 HA ALA A 26 2.624 -13.640 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.235 -12.927 -2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.962 -14.030 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.644 -12.282 -2.504 1.00 0.00 H new ATOM 419 N GLU A 27 3.665 -11.490 0.052 1.00 0.00 N ATOM 420 CA GLU A 27 4.410 -10.258 0.292 1.00 0.00 C ATOM 421 C GLU A 27 4.796 -9.579 -1.018 1.00 0.00 C ATOM 422 O GLU A 27 4.928 -8.360 -1.070 1.00 0.00 O ATOM 423 CB GLU A 27 5.674 -10.556 1.112 1.00 0.00 C ATOM 424 CG GLU A 27 6.515 -11.679 0.546 1.00 0.00 C ATOM 425 CD GLU A 27 8.005 -11.453 0.742 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.368 -10.684 1.656 1.00 0.00 O ATOM 427 OE2 GLU A 27 8.802 -12.041 -0.022 1.00 0.00 O ATOM 0 H GLU A 27 4.060 -12.315 0.504 1.00 0.00 H new ATOM 0 HA GLU A 27 3.764 -9.581 0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.281 -9.652 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.384 -10.810 2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.228 -12.617 1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.305 -11.784 -0.518 1.00 0.00 H new ATOM 434 N LYS A 28 4.969 -10.369 -2.075 1.00 0.00 N ATOM 435 CA LYS A 28 5.339 -9.837 -3.387 1.00 0.00 C ATOM 436 C LYS A 28 4.550 -8.567 -3.698 1.00 0.00 C ATOM 437 O LYS A 28 5.112 -7.565 -4.146 1.00 0.00 O ATOM 438 CB LYS A 28 5.099 -10.879 -4.479 1.00 0.00 C ATOM 439 CG LYS A 28 3.776 -11.618 -4.346 1.00 0.00 C ATOM 440 CD LYS A 28 3.947 -13.115 -4.542 1.00 0.00 C ATOM 441 CE LYS A 28 2.843 -13.694 -5.413 1.00 0.00 C ATOM 442 NZ LYS A 28 3.353 -14.781 -6.299 1.00 0.00 N ATOM 0 H LYS A 28 4.859 -11.383 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 28 6.401 -9.592 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.133 -10.387 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.912 -11.604 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.349 -11.426 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.069 -11.233 -5.081 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.916 -13.314 -5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.945 -13.612 -3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.046 -14.084 -4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.407 -12.902 -6.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.573 -15.152 -6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.096 -14.402 -6.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.746 -15.548 -5.717 1.00 0.00 H new ATOM 456 N TYR A 29 3.246 -8.608 -3.437 1.00 0.00 N ATOM 457 CA TYR A 29 2.392 -7.453 -3.670 1.00 0.00 C ATOM 458 C TYR A 29 2.829 -6.301 -2.773 1.00 0.00 C ATOM 459 O TYR A 29 2.897 -5.145 -3.203 1.00 0.00 O ATOM 460 CB TYR A 29 0.930 -7.812 -3.406 1.00 0.00 C ATOM 461 CG TYR A 29 0.008 -7.490 -4.546 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.109 -6.199 -5.041 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.750 -8.489 -5.126 1.00 0.00 C ATOM 464 CE1 TYR A 29 -0.962 -5.918 -6.089 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.602 -8.220 -6.168 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.707 -6.933 -6.650 1.00 0.00 C ATOM 467 OH TYR A 29 -2.559 -6.660 -7.697 1.00 0.00 O ATOM 0 H TYR A 29 2.762 -9.426 -3.066 1.00 0.00 H new ATOM 0 HA TYR A 29 2.486 -7.145 -4.711 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.862 -8.878 -3.187 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.591 -7.281 -2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.475 -5.404 -4.601 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.671 -9.499 -4.753 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.045 -4.910 -6.467 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.188 -9.013 -6.608 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.008 -7.485 -7.977 1.00 0.00 H new ATOM 477 N ILE A 30 3.154 -6.631 -1.524 1.00 0.00 N ATOM 478 CA ILE A 30 3.616 -5.638 -0.565 1.00 0.00 C ATOM 479 C ILE A 30 4.806 -4.883 -1.145 1.00 0.00 C ATOM 480 O ILE A 30 4.891 -3.659 -1.057 1.00 0.00 O ATOM 481 CB ILE A 30 3.995 -6.299 0.789 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.353 -5.547 1.956 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.507 -6.372 0.981 1.00 0.00 C ATOM 484 CD1 ILE A 30 3.618 -4.059 1.936 1.00 0.00 C ATOM 0 H ILE A 30 3.105 -7.581 -1.155 1.00 0.00 H new ATOM 0 HA ILE A 30 2.805 -4.936 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 30 3.611 -7.319 0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.276 -5.716 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.725 -5.961 2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.730 -6.841 1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.948 -6.962 0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.925 -5.366 0.963 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.132 -3.591 2.793 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.692 -3.880 1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.221 -3.631 1.016 1.00 0.00 H new ATOM 496 N LYS A 31 5.710 -5.634 -1.765 1.00 0.00 N ATOM 497 CA LYS A 31 6.883 -5.052 -2.394 1.00 0.00 C ATOM 498 C LYS A 31 6.452 -4.045 -3.453 1.00 0.00 C ATOM 499 O LYS A 31 7.132 -3.049 -3.696 1.00 0.00 O ATOM 500 CB LYS A 31 7.746 -6.146 -3.023 1.00 0.00 C ATOM 501 CG LYS A 31 9.010 -5.617 -3.679 1.00 0.00 C ATOM 502 CD LYS A 31 10.214 -6.491 -3.354 1.00 0.00 C ATOM 503 CE LYS A 31 11.298 -5.704 -2.638 1.00 0.00 C ATOM 504 NZ LYS A 31 12.655 -6.255 -2.908 1.00 0.00 N ATOM 0 H LYS A 31 5.650 -6.649 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 31 7.475 -4.539 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.020 -6.869 -2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.156 -6.681 -3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.870 -5.575 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.197 -4.598 -3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.899 -7.328 -2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.617 -6.913 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.260 -4.662 -2.955 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.108 -5.718 -1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.366 -5.690 -2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.700 -7.242 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.848 -6.219 -3.929 1.00 0.00 H new ATOM 518 N LEU A 32 5.300 -4.310 -4.068 1.00 0.00 N ATOM 519 CA LEU A 32 4.756 -3.427 -5.089 1.00 0.00 C ATOM 520 C LEU A 32 4.430 -2.062 -4.491 1.00 0.00 C ATOM 521 O LEU A 32 4.559 -1.037 -5.158 1.00 0.00 O ATOM 522 CB LEU A 32 3.495 -4.042 -5.707 1.00 0.00 C ATOM 523 CG LEU A 32 3.434 -3.994 -7.234 1.00 0.00 C ATOM 524 CD1 LEU A 32 3.605 -2.567 -7.732 1.00 0.00 C ATOM 525 CD2 LEU A 32 4.493 -4.903 -7.840 1.00 0.00 C ATOM 0 H LEU A 32 4.727 -5.131 -3.874 1.00 0.00 H new ATOM 0 HA LEU A 32 5.505 -3.299 -5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.422 -5.082 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.623 -3.524 -5.307 1.00 0.00 H new ATOM 0 HG LEU A 32 2.454 -4.351 -7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.559 -2.554 -8.821 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.809 -1.942 -7.327 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.570 -2.181 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.434 -4.856 -8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.481 -4.577 -7.516 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.323 -5.928 -7.512 1.00 0.00 H new ATOM 537 N ILE A 33 4.012 -2.059 -3.228 1.00 0.00 N ATOM 538 CA ILE A 33 3.671 -0.817 -2.541 1.00 0.00 C ATOM 539 C ILE A 33 4.926 -0.029 -2.179 1.00 0.00 C ATOM 540 O ILE A 33 4.903 1.199 -2.113 1.00 0.00 O ATOM 541 CB ILE A 33 2.815 -1.065 -1.270 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.695 -1.281 -0.033 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.888 -2.254 -1.475 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.928 -0.020 0.771 1.00 0.00 C ATOM 0 H ILE A 33 3.902 -2.900 -2.661 1.00 0.00 H new ATOM 0 HA ILE A 33 3.071 -0.230 -3.237 1.00 0.00 H new ATOM 0 HB ILE A 33 2.212 -0.174 -1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.229 -2.030 0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.657 -1.685 -0.348 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.296 -2.413 -0.574 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.223 -2.056 -2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.480 -3.145 -1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.558 -0.248 1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.422 0.724 0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.972 0.373 1.116 1.00 0.00 H new ATOM 556 N ALA A 34 6.024 -0.744 -1.942 1.00 0.00 N ATOM 557 CA ALA A 34 7.289 -0.106 -1.589 1.00 0.00 C ATOM 558 C ALA A 34 7.650 1.006 -2.573 1.00 0.00 C ATOM 559 O ALA A 34 8.364 1.947 -2.225 1.00 0.00 O ATOM 560 CB ALA A 34 8.402 -1.142 -1.532 1.00 0.00 C ATOM 0 H ALA A 34 6.063 -1.762 -1.988 1.00 0.00 H new ATOM 0 HA ALA A 34 7.171 0.347 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.340 -0.654 -1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.161 -1.895 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.504 -1.621 -2.506 1.00 0.00 H new ATOM 566 N ASN A 35 7.153 0.892 -3.801 1.00 0.00 N ATOM 567 CA ASN A 35 7.424 1.887 -4.833 1.00 0.00 C ATOM 568 C ASN A 35 6.254 2.861 -4.994 1.00 0.00 C ATOM 569 O ASN A 35 6.322 3.801 -5.773 1.00 0.00 O ATOM 570 CB ASN A 35 7.711 1.194 -6.163 1.00 0.00 C ATOM 571 CG ASN A 35 8.947 1.751 -6.846 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.241 2.941 -6.744 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.677 0.890 -7.542 1.00 0.00 N ATOM 0 H ASN A 35 6.560 0.120 -4.106 1.00 0.00 H new ATOM 0 HA ASN A 35 8.298 2.460 -4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.843 0.125 -5.993 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.851 1.308 -6.823 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.521 1.206 -8.020 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.395 -0.089 -7.599 1.00 0.00 H new ATOM 580 N ALA A 36 5.177 2.628 -4.248 1.00 0.00 N ATOM 581 CA ALA A 36 3.998 3.485 -4.310 1.00 0.00 C ATOM 582 C ALA A 36 4.362 4.946 -4.071 1.00 0.00 C ATOM 583 O ALA A 36 5.115 5.267 -3.151 1.00 0.00 O ATOM 584 CB ALA A 36 2.961 3.025 -3.296 1.00 0.00 C ATOM 0 H ALA A 36 5.097 1.851 -3.592 1.00 0.00 H new ATOM 0 HA ALA A 36 3.575 3.406 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.086 3.672 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.668 1.998 -3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.386 3.074 -2.293 1.00 0.00 H new ATOM 590 N LYS A 37 3.825 5.831 -4.906 1.00 0.00 N ATOM 591 CA LYS A 37 4.097 7.261 -4.783 1.00 0.00 C ATOM 592 C LYS A 37 2.926 7.988 -4.124 1.00 0.00 C ATOM 593 O LYS A 37 3.112 9.013 -3.468 1.00 0.00 O ATOM 594 CB LYS A 37 4.403 7.873 -6.152 1.00 0.00 C ATOM 595 CG LYS A 37 3.190 8.005 -7.065 1.00 0.00 C ATOM 596 CD LYS A 37 3.106 6.853 -8.054 1.00 0.00 C ATOM 597 CE LYS A 37 1.750 6.805 -8.741 1.00 0.00 C ATOM 598 NZ LYS A 37 0.809 5.886 -8.040 1.00 0.00 N ATOM 0 H LYS A 37 3.200 5.585 -5.674 1.00 0.00 H new ATOM 0 HA LYS A 37 4.973 7.381 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.842 8.860 -6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.154 7.261 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.282 8.035 -6.463 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.244 8.948 -7.608 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.891 6.957 -8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.285 5.912 -7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.323 7.807 -8.774 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.876 6.478 -9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.062 5.586 -8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.328 5.051 -7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.380 6.379 -7.231 1.00 0.00 H new ATOM 612 N THR A 38 1.724 7.449 -4.302 1.00 0.00 N ATOM 613 CA THR A 38 0.526 8.048 -3.723 1.00 0.00 C ATOM 614 C THR A 38 -0.029 7.173 -2.605 1.00 0.00 C ATOM 615 O THR A 38 0.017 5.946 -2.684 1.00 0.00 O ATOM 616 CB THR A 38 -0.540 8.255 -4.799 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.779 7.050 -5.505 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.170 9.318 -5.811 1.00 0.00 C ATOM 0 H THR A 38 1.554 6.600 -4.841 1.00 0.00 H new ATOM 0 HA THR A 38 0.800 9.016 -3.304 1.00 0.00 H new ATOM 0 HB THR A 38 -1.432 8.582 -4.265 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.465 7.202 -6.188 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.969 9.414 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.028 10.271 -5.302 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.754 9.035 -6.315 1.00 0.00 H new ATOM 626 N VAL A 39 -0.553 7.810 -1.562 1.00 0.00 N ATOM 627 CA VAL A 39 -1.117 7.085 -0.424 1.00 0.00 C ATOM 628 C VAL A 39 -2.156 6.065 -0.876 1.00 0.00 C ATOM 629 O VAL A 39 -2.158 4.922 -0.420 1.00 0.00 O ATOM 630 CB VAL A 39 -1.769 8.047 0.587 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.717 8.918 1.254 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.827 8.901 -0.092 1.00 0.00 C ATOM 0 H VAL A 39 -0.600 8.826 -1.480 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.289 6.565 0.058 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.257 7.453 1.360 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.198 9.590 1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.002 8.286 1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.196 9.503 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.276 9.574 0.639 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.367 9.486 -0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.599 8.257 -0.514 1.00 0.00 H new ATOM 642 N GLU A 40 -3.044 6.489 -1.769 1.00 0.00 N ATOM 643 CA GLU A 40 -4.096 5.615 -2.279 1.00 0.00 C ATOM 644 C GLU A 40 -3.514 4.342 -2.887 1.00 0.00 C ATOM 645 O GLU A 40 -3.916 3.234 -2.532 1.00 0.00 O ATOM 646 CB GLU A 40 -4.941 6.356 -3.320 1.00 0.00 C ATOM 647 CG GLU A 40 -6.415 6.448 -2.956 1.00 0.00 C ATOM 648 CD GLU A 40 -7.301 6.661 -4.166 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.695 5.659 -4.798 1.00 0.00 O ATOM 650 OE2 GLU A 40 -7.605 7.831 -4.482 1.00 0.00 O ATOM 0 H GLU A 40 -3.057 7.433 -2.155 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.730 5.329 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.544 7.363 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.844 5.851 -4.281 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.717 5.534 -2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.562 7.269 -2.254 1.00 0.00 H new ATOM 657 N GLY A 41 -2.571 4.506 -3.808 1.00 0.00 N ATOM 658 CA GLY A 41 -1.954 3.361 -4.453 1.00 0.00 C ATOM 659 C GLY A 41 -1.358 2.380 -3.461 1.00 0.00 C ATOM 660 O GLY A 41 -1.273 1.181 -3.736 1.00 0.00 O ATOM 0 H GLY A 41 -2.222 5.412 -4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.698 2.848 -5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.172 3.708 -5.129 1.00 0.00 H new ATOM 664 N VAL A 42 -0.948 2.885 -2.304 1.00 0.00 N ATOM 665 CA VAL A 42 -0.357 2.038 -1.273 1.00 0.00 C ATOM 666 C VAL A 42 -1.442 1.389 -0.422 1.00 0.00 C ATOM 667 O VAL A 42 -1.397 0.189 -0.147 1.00 0.00 O ATOM 668 CB VAL A 42 0.610 2.822 -0.349 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.801 1.961 0.054 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.090 4.106 -1.014 1.00 0.00 C ATOM 0 H VAL A 42 -1.013 3.872 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 42 0.216 1.271 -1.794 1.00 0.00 H new ATOM 0 HB VAL A 42 0.056 3.089 0.551 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.463 2.536 0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.448 1.078 0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.345 1.652 -0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.766 4.633 -0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.614 3.863 -1.938 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.233 4.742 -1.239 1.00 0.00 H new ATOM 680 N TRP A 43 -2.420 2.190 -0.009 1.00 0.00 N ATOM 681 CA TRP A 43 -3.520 1.692 0.809 1.00 0.00 C ATOM 682 C TRP A 43 -4.337 0.656 0.044 1.00 0.00 C ATOM 683 O TRP A 43 -4.910 -0.258 0.639 1.00 0.00 O ATOM 684 CB TRP A 43 -4.427 2.847 1.242 1.00 0.00 C ATOM 685 CG TRP A 43 -3.767 3.814 2.172 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.499 5.133 1.943 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.296 3.533 3.488 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.884 5.687 3.039 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.749 4.722 4.004 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.286 2.386 4.275 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.197 4.793 5.280 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.739 2.453 5.544 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.200 3.650 6.036 1.00 0.00 C ATOM 0 H TRP A 43 -2.473 3.185 -0.227 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.095 1.219 1.694 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.766 3.383 0.355 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.314 2.439 1.726 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.736 5.663 1.033 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.578 6.657 3.122 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.698 1.460 3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.782 5.715 5.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.727 1.570 6.165 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.779 3.672 7.030 1.00 0.00 H new ATOM 704 N THR A 44 -4.392 0.805 -1.276 1.00 0.00 N ATOM 705 CA THR A 44 -5.146 -0.117 -2.116 1.00 0.00 C ATOM 706 C THR A 44 -4.375 -1.412 -2.347 1.00 0.00 C ATOM 707 O THR A 44 -4.955 -2.497 -2.331 1.00 0.00 O ATOM 708 CB THR A 44 -5.486 0.536 -3.459 1.00 0.00 C ATOM 709 OG1 THR A 44 -6.377 -0.277 -4.199 1.00 0.00 O ATOM 710 CG2 THR A 44 -4.274 0.795 -4.327 1.00 0.00 C ATOM 0 H THR A 44 -3.924 1.554 -1.786 1.00 0.00 H new ATOM 0 HA THR A 44 -6.072 -0.359 -1.594 1.00 0.00 H new ATOM 0 HB THR A 44 -5.940 1.494 -3.205 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.584 0.157 -5.053 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.588 1.258 -5.262 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.588 1.462 -3.804 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.771 -0.148 -4.541 1.00 0.00 H new ATOM 718 N LEU A 45 -3.067 -1.299 -2.566 1.00 0.00 N ATOM 719 CA LEU A 45 -2.236 -2.479 -2.803 1.00 0.00 C ATOM 720 C LEU A 45 -2.314 -3.453 -1.624 1.00 0.00 C ATOM 721 O LEU A 45 -2.591 -4.639 -1.808 1.00 0.00 O ATOM 722 CB LEU A 45 -0.781 -2.084 -3.076 1.00 0.00 C ATOM 723 CG LEU A 45 -0.551 -1.365 -4.406 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.925 -1.056 -4.599 1.00 0.00 C ATOM 725 CD2 LEU A 45 -1.083 -2.196 -5.564 1.00 0.00 C ATOM 0 H LEU A 45 -2.563 -0.413 -2.585 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.624 -2.982 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.436 -1.441 -2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.165 -2.983 -3.054 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.097 -0.422 -4.385 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.068 -0.545 -5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.272 -0.416 -3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.495 -1.985 -4.597 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.910 -1.667 -6.501 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.569 -3.157 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.152 -2.361 -5.433 1.00 0.00 H new ATOM 736 N LYS A 46 -2.080 -2.948 -0.413 1.00 0.00 N ATOM 737 CA LYS A 46 -2.134 -3.784 0.786 1.00 0.00 C ATOM 738 C LYS A 46 -3.549 -4.311 1.012 1.00 0.00 C ATOM 739 O LYS A 46 -3.746 -5.491 1.311 1.00 0.00 O ATOM 740 CB LYS A 46 -1.668 -2.990 2.010 1.00 0.00 C ATOM 741 CG LYS A 46 -2.323 -1.623 2.142 1.00 0.00 C ATOM 742 CD LYS A 46 -3.291 -1.576 3.312 1.00 0.00 C ATOM 743 CE LYS A 46 -2.554 -1.530 4.641 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.490 -1.593 5.796 1.00 0.00 N ATOM 0 H LYS A 46 -1.852 -1.970 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.466 -4.633 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.876 -3.571 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.587 -2.861 1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.554 -0.862 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.853 -1.383 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.933 -0.700 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.940 -2.451 3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.852 -2.362 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.967 -0.614 4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.984 -1.945 6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.864 -0.643 5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.276 -2.235 5.571 1.00 0.00 H new ATOM 758 N ASP A 47 -4.531 -3.426 0.863 1.00 0.00 N ATOM 759 CA ASP A 47 -5.931 -3.792 1.045 1.00 0.00 C ATOM 760 C ASP A 47 -6.407 -4.718 -0.070 1.00 0.00 C ATOM 761 O ASP A 47 -7.356 -5.482 0.106 1.00 0.00 O ATOM 762 CB ASP A 47 -6.804 -2.537 1.089 1.00 0.00 C ATOM 763 CG ASP A 47 -6.736 -1.829 2.428 1.00 0.00 C ATOM 764 OD1 ASP A 47 -6.722 -2.524 3.466 1.00 0.00 O ATOM 765 OD2 ASP A 47 -6.698 -0.580 2.438 1.00 0.00 O ATOM 0 H ASP A 47 -4.381 -2.448 0.616 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.019 -4.324 1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.489 -1.851 0.303 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.838 -2.810 0.878 1.00 0.00 H new ATOM 770 N GLU A 48 -5.745 -4.641 -1.220 1.00 0.00 N ATOM 771 CA GLU A 48 -6.103 -5.469 -2.367 1.00 0.00 C ATOM 772 C GLU A 48 -5.708 -6.921 -2.135 1.00 0.00 C ATOM 773 O GLU A 48 -6.380 -7.839 -2.603 1.00 0.00 O ATOM 774 CB GLU A 48 -5.428 -4.940 -3.636 1.00 0.00 C ATOM 775 CG GLU A 48 -6.291 -3.972 -4.427 1.00 0.00 C ATOM 776 CD GLU A 48 -6.932 -4.622 -5.640 1.00 0.00 C ATOM 777 OE1 GLU A 48 -7.033 -5.865 -5.663 1.00 0.00 O ATOM 778 OE2 GLU A 48 -7.332 -3.883 -6.565 1.00 0.00 O ATOM 0 H GLU A 48 -4.957 -4.014 -1.383 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.185 -5.422 -2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.497 -4.443 -3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.163 -5.783 -4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.071 -3.572 -3.779 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.682 -3.128 -4.751 1.00 0.00 H new ATOM 785 N ILE A 49 -4.613 -7.124 -1.410 1.00 0.00 N ATOM 786 CA ILE A 49 -4.136 -8.469 -1.122 1.00 0.00 C ATOM 787 C ILE A 49 -4.957 -9.109 -0.010 1.00 0.00 C ATOM 788 O ILE A 49 -5.255 -10.302 -0.049 1.00 0.00 O ATOM 789 CB ILE A 49 -2.650 -8.487 -0.708 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.831 -7.492 -1.534 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.085 -9.890 -0.859 1.00 0.00 C ATOM 792 CD1 ILE A 49 -0.891 -6.654 -0.696 1.00 0.00 C ATOM 0 H ILE A 49 -4.042 -6.377 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.247 -9.037 -2.046 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.585 -8.186 0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.254 -8.038 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.510 -6.833 -2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.036 -9.893 -0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.643 -10.577 -0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.171 -10.207 -1.898 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.340 -5.970 -1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.465 -6.082 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.189 -7.305 -0.175 1.00 0.00 H new ATOM 804 N LYS A 50 -5.319 -8.305 0.986 1.00 0.00 N ATOM 805 CA LYS A 50 -6.107 -8.796 2.111 1.00 0.00 C ATOM 806 C LYS A 50 -7.569 -8.982 1.713 1.00 0.00 C ATOM 807 O LYS A 50 -8.268 -9.835 2.260 1.00 0.00 O ATOM 808 CB LYS A 50 -6.001 -7.833 3.295 1.00 0.00 C ATOM 809 CG LYS A 50 -5.050 -8.309 4.382 1.00 0.00 C ATOM 810 CD LYS A 50 -3.614 -8.344 3.889 1.00 0.00 C ATOM 811 CE LYS A 50 -2.793 -9.384 4.634 1.00 0.00 C ATOM 812 NZ LYS A 50 -3.463 -10.713 4.651 1.00 0.00 N ATOM 0 H LYS A 50 -5.080 -7.315 1.037 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.707 -9.766 2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.668 -6.860 2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.992 -7.691 3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.123 -7.648 5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.346 -9.304 4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.600 -8.565 2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.160 -7.361 4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.814 -9.477 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.625 -9.049 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.749 -11.460 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.137 -10.752 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.972 -10.857 3.755 1.00 0.00 H new ATOM 826 N THR A 51 -8.024 -8.179 0.757 1.00 0.00 N ATOM 827 CA THR A 51 -9.401 -8.258 0.283 1.00 0.00 C ATOM 828 C THR A 51 -9.496 -9.122 -0.971 1.00 0.00 C ATOM 829 O THR A 51 -10.541 -9.713 -1.251 1.00 0.00 O ATOM 830 CB THR A 51 -9.944 -6.859 -0.005 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.612 -5.965 1.043 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.447 -6.824 -0.177 1.00 0.00 C ATOM 0 H THR A 51 -7.459 -7.466 0.295 1.00 0.00 H new ATOM 0 HA THR A 51 -10.003 -8.719 1.066 1.00 0.00 H new ATOM 0 HB THR A 51 -9.479 -6.558 -0.944 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.646 -5.800 1.038 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.766 -5.802 -0.379 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.733 -7.465 -1.011 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.926 -7.180 0.735 1.00 0.00 H new