USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 13 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.45) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.643 K(o=-0.64,f=-1.2) USER MOD Single : A 22 ASN : amide:sc= 0.747 K(o=0.75,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= -0.0728 (180deg=-0.407) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.128 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00237 USER MOD Single : A 34 CYS SG : rot 0:sc= 1.32 USER MOD Single : A 43 THR OG1 : rot 172:sc= -0.206 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 47 THR OG1 : rot -140:sc= -0.0315 USER MOD Single : A 48 GLN : amide:sc= -0.0184 X(o=-0.018,f=-0.34) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 1.3 K(o=1.3,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.413 -1.294 0.424 1.00 0.00 N ATOM 105 CA PRO A 9 10.160 -1.661 1.817 1.00 0.00 C ATOM 106 C PRO A 9 10.652 -3.067 2.147 1.00 0.00 C ATOM 107 O PRO A 9 10.459 -4.010 1.373 1.00 0.00 O ATOM 108 CB PRO A 9 8.637 -1.576 1.937 1.00 0.00 C ATOM 109 CG PRO A 9 8.132 -1.812 0.556 1.00 0.00 C ATOM 110 CD PRO A 9 9.171 -1.241 -0.371 1.00 0.00 C ATOM 0 HA PRO A 9 10.689 -1.010 2.513 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.253 -2.323 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.324 -0.602 2.312 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.987 -2.876 0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.167 -1.328 0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.256 -1.826 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.927 -0.220 -0.666 1.00 0.00 H new ATOM 118 N THR A 10 11.304 -3.195 3.288 1.00 0.00 N ATOM 119 CA THR A 10 11.810 -4.474 3.747 1.00 0.00 C ATOM 120 C THR A 10 10.703 -5.278 4.435 1.00 0.00 C ATOM 121 O THR A 10 9.567 -4.814 4.526 1.00 0.00 O ATOM 122 CB THR A 10 12.982 -4.249 4.711 1.00 0.00 C ATOM 123 OG1 THR A 10 12.880 -2.935 5.280 1.00 0.00 O ATOM 124 CG2 THR A 10 14.307 -4.380 3.981 1.00 0.00 C ATOM 0 H THR A 10 11.497 -2.418 3.920 1.00 0.00 H new ATOM 0 HA THR A 10 12.158 -5.044 2.886 1.00 0.00 H new ATOM 0 HB THR A 10 12.941 -5.002 5.498 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.626 -2.787 5.898 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.126 -4.217 4.682 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.389 -5.379 3.553 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.358 -3.638 3.184 1.00 0.00 H new ATOM 132 N GLU A 11 11.039 -6.472 4.918 1.00 0.00 N ATOM 133 CA GLU A 11 10.051 -7.393 5.493 1.00 0.00 C ATOM 134 C GLU A 11 9.221 -6.747 6.602 1.00 0.00 C ATOM 135 O GLU A 11 7.994 -6.807 6.580 1.00 0.00 O ATOM 136 CB GLU A 11 10.749 -8.635 6.047 1.00 0.00 C ATOM 137 CG GLU A 11 11.616 -9.355 5.029 1.00 0.00 C ATOM 138 CD GLU A 11 13.037 -8.843 5.020 1.00 0.00 C ATOM 139 OE1 GLU A 11 13.302 -7.835 4.330 1.00 0.00 O ATOM 140 OE2 GLU A 11 13.891 -9.438 5.708 1.00 0.00 O ATOM 0 H GLU A 11 11.994 -6.830 4.924 1.00 0.00 H new ATOM 0 HA GLU A 11 9.371 -7.668 4.686 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.367 -8.345 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.995 -9.327 6.423 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.619 -10.423 5.248 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.183 -9.234 4.036 1.00 0.00 H new ATOM 147 N ASP A 12 9.889 -6.113 7.559 1.00 0.00 N ATOM 148 CA ASP A 12 9.198 -5.512 8.696 1.00 0.00 C ATOM 149 C ASP A 12 8.358 -4.324 8.245 1.00 0.00 C ATOM 150 O ASP A 12 7.278 -4.072 8.776 1.00 0.00 O ATOM 151 CB ASP A 12 10.200 -5.077 9.765 1.00 0.00 C ATOM 152 CG ASP A 12 9.726 -5.402 11.166 1.00 0.00 C ATOM 153 OD1 ASP A 12 9.028 -4.566 11.774 1.00 0.00 O ATOM 154 OD2 ASP A 12 10.049 -6.501 11.669 1.00 0.00 O ATOM 0 H ASP A 12 10.903 -6.002 7.572 1.00 0.00 H new ATOM 0 HA ASP A 12 8.535 -6.262 9.127 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.156 -5.568 9.585 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.373 -4.004 9.682 1.00 0.00 H new ATOM 159 N GLN A 13 8.854 -3.613 7.241 1.00 0.00 N ATOM 160 CA GLN A 13 8.134 -2.480 6.675 1.00 0.00 C ATOM 161 C GLN A 13 6.893 -2.958 5.934 1.00 0.00 C ATOM 162 O GLN A 13 5.833 -2.344 6.027 1.00 0.00 O ATOM 163 CB GLN A 13 9.035 -1.680 5.732 1.00 0.00 C ATOM 164 CG GLN A 13 10.207 -1.018 6.435 1.00 0.00 C ATOM 165 CD GLN A 13 9.794 -0.269 7.689 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.344 -0.486 8.769 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.824 0.622 7.552 1.00 0.00 N ATOM 0 H GLN A 13 9.755 -3.802 6.801 1.00 0.00 H new ATOM 0 HA GLN A 13 7.827 -1.829 7.493 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.415 -2.343 4.955 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.439 -0.914 5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.944 -1.777 6.697 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.693 -0.326 5.748 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.394 0.772 6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.507 1.159 8.359 1.00 0.00 H new ATOM 176 N VAL A 14 7.035 -4.061 5.205 1.00 0.00 N ATOM 177 CA VAL A 14 5.912 -4.683 4.515 1.00 0.00 C ATOM 178 C VAL A 14 4.875 -5.153 5.531 1.00 0.00 C ATOM 179 O VAL A 14 3.671 -5.041 5.307 1.00 0.00 O ATOM 180 CB VAL A 14 6.380 -5.873 3.642 1.00 0.00 C ATOM 181 CG1 VAL A 14 5.208 -6.751 3.225 1.00 0.00 C ATOM 182 CG2 VAL A 14 7.133 -5.372 2.418 1.00 0.00 C ATOM 0 H VAL A 14 7.924 -4.545 5.077 1.00 0.00 H new ATOM 0 HA VAL A 14 5.462 -3.940 3.857 1.00 0.00 H new ATOM 0 HB VAL A 14 7.055 -6.482 4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.572 -7.577 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.716 -7.147 4.113 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.497 -6.159 2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.455 -6.222 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.479 -4.733 1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.006 -4.802 2.736 1.00 0.00 H new ATOM 192 N GLU A 15 5.358 -5.651 6.661 1.00 0.00 N ATOM 193 CA GLU A 15 4.486 -6.074 7.748 1.00 0.00 C ATOM 194 C GLU A 15 3.638 -4.901 8.236 1.00 0.00 C ATOM 195 O GLU A 15 2.419 -5.018 8.387 1.00 0.00 O ATOM 196 CB GLU A 15 5.319 -6.637 8.898 1.00 0.00 C ATOM 197 CG GLU A 15 4.485 -7.214 10.026 1.00 0.00 C ATOM 198 CD GLU A 15 4.325 -8.713 9.923 1.00 0.00 C ATOM 199 OE1 GLU A 15 3.572 -9.178 9.039 1.00 0.00 O ATOM 200 OE2 GLU A 15 4.950 -9.436 10.727 1.00 0.00 O ATOM 0 H GLU A 15 6.353 -5.772 6.849 1.00 0.00 H new ATOM 0 HA GLU A 15 3.820 -6.854 7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.979 -7.414 8.511 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.956 -5.847 9.296 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.951 -6.967 10.980 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.501 -6.746 10.021 1.00 0.00 H new ATOM 207 N ILE A 16 4.296 -3.769 8.464 1.00 0.00 N ATOM 208 CA ILE A 16 3.618 -2.539 8.864 1.00 0.00 C ATOM 209 C ILE A 16 2.668 -2.072 7.762 1.00 0.00 C ATOM 210 O ILE A 16 1.571 -1.574 8.031 1.00 0.00 O ATOM 211 CB ILE A 16 4.642 -1.419 9.161 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.580 -1.840 10.291 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.944 -0.117 9.520 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.877 -1.064 10.313 1.00 0.00 C ATOM 0 H ILE A 16 5.308 -3.677 8.378 1.00 0.00 H new ATOM 0 HA ILE A 16 3.049 -2.751 9.769 1.00 0.00 H new ATOM 0 HB ILE A 16 5.227 -1.253 8.257 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.070 -1.708 11.245 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.802 -2.903 10.192 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.690 0.652 9.724 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.314 0.200 8.689 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.327 -0.267 10.406 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.496 -1.413 11.140 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.408 -1.216 9.373 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.664 -0.003 10.442 1.00 0.00 H new ATOM 226 N LEU A 17 3.101 -2.253 6.523 1.00 0.00 N ATOM 227 CA LEU A 17 2.336 -1.830 5.360 1.00 0.00 C ATOM 228 C LEU A 17 1.047 -2.629 5.229 1.00 0.00 C ATOM 229 O LEU A 17 -0.033 -2.055 5.098 1.00 0.00 O ATOM 230 CB LEU A 17 3.180 -2.005 4.096 1.00 0.00 C ATOM 231 CG LEU A 17 3.635 -0.710 3.421 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.756 0.415 4.432 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.955 -0.927 2.704 1.00 0.00 C ATOM 0 H LEU A 17 3.991 -2.696 6.296 1.00 0.00 H new ATOM 0 HA LEU A 17 2.075 -0.779 5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.063 -2.592 4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.606 -2.587 3.375 1.00 0.00 H new ATOM 0 HG LEU A 17 2.882 -0.423 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.081 1.325 3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.788 0.587 4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.486 0.142 5.194 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.268 0.002 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.713 -1.239 3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.834 -1.700 1.946 1.00 0.00 H new ATOM 245 N GLU A 18 1.171 -3.949 5.282 1.00 0.00 N ATOM 246 CA GLU A 18 0.023 -4.840 5.150 1.00 0.00 C ATOM 247 C GLU A 18 -1.005 -4.559 6.238 1.00 0.00 C ATOM 248 O GLU A 18 -2.203 -4.447 5.964 1.00 0.00 O ATOM 249 CB GLU A 18 0.474 -6.298 5.218 1.00 0.00 C ATOM 250 CG GLU A 18 -0.539 -7.274 4.643 1.00 0.00 C ATOM 251 CD GLU A 18 -0.889 -6.976 3.198 1.00 0.00 C ATOM 252 OE1 GLU A 18 -0.145 -7.419 2.299 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.917 -6.314 2.956 1.00 0.00 O ATOM 0 H GLU A 18 2.061 -4.430 5.416 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.441 -4.658 4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.415 -6.404 4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.670 -6.561 6.257 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.142 -8.287 4.714 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.447 -7.245 5.245 1.00 0.00 H new ATOM 260 N TYR A 19 -0.527 -4.433 7.470 1.00 0.00 N ATOM 261 CA TYR A 19 -1.387 -4.104 8.601 1.00 0.00 C ATOM 262 C TYR A 19 -2.112 -2.784 8.349 1.00 0.00 C ATOM 263 O TYR A 19 -3.326 -2.684 8.522 1.00 0.00 O ATOM 264 CB TYR A 19 -0.549 -4.012 9.885 1.00 0.00 C ATOM 265 CG TYR A 19 -1.333 -3.627 11.122 1.00 0.00 C ATOM 266 CD1 TYR A 19 -1.579 -2.294 11.428 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.817 -4.598 11.990 1.00 0.00 C ATOM 268 CE1 TYR A 19 -2.279 -1.939 12.562 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.522 -4.249 13.126 1.00 0.00 C ATOM 270 CZ TYR A 19 -2.750 -2.918 13.407 1.00 0.00 C ATOM 271 OH TYR A 19 -3.442 -2.561 14.542 1.00 0.00 O ATOM 0 H TYR A 19 0.456 -4.554 7.712 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.131 -4.892 8.719 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.069 -4.975 10.060 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.246 -3.282 9.733 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.215 -1.522 10.766 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.640 -5.641 11.774 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.457 -0.898 12.786 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.893 -5.015 13.791 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.707 -3.368 15.031 1.00 0.00 H new ATOM 281 N ASN A 20 -1.358 -1.781 7.917 1.00 0.00 N ATOM 282 CA ASN A 20 -1.903 -0.445 7.717 1.00 0.00 C ATOM 283 C ASN A 20 -2.931 -0.429 6.598 1.00 0.00 C ATOM 284 O ASN A 20 -4.032 0.083 6.776 1.00 0.00 O ATOM 285 CB ASN A 20 -0.786 0.551 7.421 1.00 0.00 C ATOM 286 CG ASN A 20 -0.529 1.475 8.594 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.358 2.322 8.928 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.619 1.311 9.233 1.00 0.00 N ATOM 0 H ASN A 20 -0.366 -1.868 7.698 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.403 -0.150 8.640 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.128 0.010 7.178 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.049 1.142 6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.844 1.899 10.036 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.278 0.597 8.923 1.00 0.00 H new ATOM 295 N PHE A 21 -2.581 -1.006 5.449 1.00 0.00 N ATOM 296 CA PHE A 21 -3.496 -1.057 4.313 1.00 0.00 C ATOM 297 C PHE A 21 -4.786 -1.773 4.697 1.00 0.00 C ATOM 298 O PHE A 21 -5.878 -1.318 4.359 1.00 0.00 O ATOM 299 CB PHE A 21 -2.845 -1.755 3.113 1.00 0.00 C ATOM 300 CG PHE A 21 -3.652 -1.665 1.838 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.731 -2.509 1.610 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.330 -0.729 0.871 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.470 -2.415 0.443 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.062 -0.633 -0.296 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.133 -1.475 -0.510 1.00 0.00 C ATOM 0 H PHE A 21 -1.674 -1.442 5.282 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.733 -0.032 4.028 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.862 -1.317 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.688 -2.805 3.358 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.997 -3.247 2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.494 -0.064 1.031 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.308 -3.076 0.279 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.796 0.102 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.707 -1.399 -1.422 1.00 0.00 H new ATOM 315 N ASN A 22 -4.651 -2.877 5.420 1.00 0.00 N ATOM 316 CA ASN A 22 -5.804 -3.662 5.851 1.00 0.00 C ATOM 317 C ASN A 22 -6.692 -2.855 6.790 1.00 0.00 C ATOM 318 O ASN A 22 -7.897 -3.080 6.867 1.00 0.00 O ATOM 319 CB ASN A 22 -5.342 -4.936 6.555 1.00 0.00 C ATOM 320 CG ASN A 22 -5.313 -6.131 5.625 1.00 0.00 C ATOM 321 OD1 ASN A 22 -6.332 -6.784 5.400 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.146 -6.427 5.075 1.00 0.00 N ATOM 0 H ASN A 22 -3.752 -3.252 5.722 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.381 -3.926 4.965 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.347 -4.778 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.007 -5.147 7.392 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.069 -7.221 4.439 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.324 -5.861 5.287 1.00 0.00 H new ATOM 329 N LYS A 23 -6.089 -1.907 7.493 1.00 0.00 N ATOM 330 CA LYS A 23 -6.805 -1.100 8.467 1.00 0.00 C ATOM 331 C LYS A 23 -7.443 0.131 7.820 1.00 0.00 C ATOM 332 O LYS A 23 -8.447 0.646 8.308 1.00 0.00 O ATOM 333 CB LYS A 23 -5.852 -0.678 9.589 1.00 0.00 C ATOM 334 CG LYS A 23 -6.079 -1.423 10.897 1.00 0.00 C ATOM 335 CD LYS A 23 -5.634 -2.876 10.810 1.00 0.00 C ATOM 336 CE LYS A 23 -6.797 -3.800 10.481 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.815 -3.842 11.563 1.00 0.00 N ATOM 0 H LYS A 23 -5.099 -1.678 7.405 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.610 -1.706 8.883 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.825 -0.841 9.262 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.964 0.392 9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.533 -0.924 11.698 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.136 -1.383 11.158 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.862 -2.976 10.047 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.186 -3.177 11.757 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.269 -3.470 9.556 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.418 -4.807 10.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.346 -4.734 11.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.342 -3.779 12.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.470 -3.042 11.454 1.00 0.00 H new ATOM 351 N VAL A 24 -6.862 0.601 6.726 1.00 0.00 N ATOM 352 CA VAL A 24 -7.365 1.800 6.062 1.00 0.00 C ATOM 353 C VAL A 24 -8.267 1.467 4.872 1.00 0.00 C ATOM 354 O VAL A 24 -9.392 1.960 4.788 1.00 0.00 O ATOM 355 CB VAL A 24 -6.215 2.734 5.605 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.210 2.018 4.712 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.770 3.960 4.899 1.00 0.00 C ATOM 0 H VAL A 24 -6.049 0.177 6.280 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.963 2.326 6.806 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.684 3.050 6.503 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.424 2.714 4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.770 1.182 5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.716 1.645 3.821 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.947 4.603 4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.341 3.649 4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.421 4.509 5.580 1.00 0.00 H new ATOM 447 N PRO A 30 -3.029 10.655 -1.562 1.00 0.00 N ATOM 448 CA PRO A 30 -1.739 10.947 -0.942 1.00 0.00 C ATOM 449 C PRO A 30 -1.850 11.104 0.574 1.00 0.00 C ATOM 450 O PRO A 30 -0.874 10.923 1.299 1.00 0.00 O ATOM 451 CB PRO A 30 -1.316 12.282 -1.579 1.00 0.00 C ATOM 452 CG PRO A 30 -2.363 12.601 -2.599 1.00 0.00 C ATOM 453 CD PRO A 30 -3.594 11.849 -2.188 1.00 0.00 C ATOM 0 HA PRO A 30 -1.025 10.139 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.250 13.069 -0.828 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.333 12.199 -2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.556 13.673 -2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.039 12.301 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.208 12.422 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.225 11.602 -3.042 1.00 0.00 H new ATOM 461 N THR A 31 -3.053 11.424 1.041 1.00 0.00 N ATOM 462 CA THR A 31 -3.289 11.776 2.435 1.00 0.00 C ATOM 463 C THR A 31 -2.872 10.673 3.406 1.00 0.00 C ATOM 464 O THR A 31 -2.157 10.929 4.379 1.00 0.00 O ATOM 465 CB THR A 31 -4.773 12.100 2.654 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.425 12.255 1.383 1.00 0.00 O ATOM 467 CG2 THR A 31 -4.937 13.366 3.479 1.00 0.00 C ATOM 0 H THR A 31 -3.892 11.446 0.462 1.00 0.00 H new ATOM 0 HA THR A 31 -2.671 12.650 2.642 1.00 0.00 H new ATOM 0 HB THR A 31 -5.231 11.276 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.373 12.460 1.524 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.998 13.574 3.620 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.461 13.231 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.470 14.202 2.959 1.00 0.00 H new ATOM 475 N THR A 32 -3.313 9.453 3.140 1.00 0.00 N ATOM 476 CA THR A 32 -3.025 8.330 4.019 1.00 0.00 C ATOM 477 C THR A 32 -1.544 7.944 3.972 1.00 0.00 C ATOM 478 O THR A 32 -0.990 7.451 4.952 1.00 0.00 O ATOM 479 CB THR A 32 -3.891 7.106 3.664 1.00 0.00 C ATOM 480 OG1 THR A 32 -5.209 7.526 3.285 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.987 6.155 4.842 1.00 0.00 C ATOM 0 H THR A 32 -3.873 9.215 2.321 1.00 0.00 H new ATOM 0 HA THR A 32 -3.268 8.651 5.032 1.00 0.00 H new ATOM 0 HB THR A 32 -3.419 6.588 2.829 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.750 6.741 3.060 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.603 5.298 4.569 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.989 5.812 5.115 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.438 6.670 5.690 1.00 0.00 H new ATOM 489 N LEU A 33 -0.905 8.195 2.840 1.00 0.00 N ATOM 490 CA LEU A 33 0.487 7.805 2.645 1.00 0.00 C ATOM 491 C LEU A 33 1.409 8.529 3.623 1.00 0.00 C ATOM 492 O LEU A 33 2.316 7.925 4.192 1.00 0.00 O ATOM 493 CB LEU A 33 0.923 8.090 1.208 1.00 0.00 C ATOM 494 CG LEU A 33 0.072 7.421 0.128 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.384 8.012 -1.235 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.301 5.916 0.123 1.00 0.00 C ATOM 0 H LEU A 33 -1.327 8.667 2.040 1.00 0.00 H new ATOM 0 HA LEU A 33 0.562 6.735 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.906 9.168 1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.957 7.766 1.087 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.978 7.607 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.230 7.525 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.169 9.081 -1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.438 7.856 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.313 5.457 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.352 5.709 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.028 5.503 1.094 1.00 0.00 H new ATOM 508 N CYS A 34 1.149 9.812 3.832 1.00 0.00 N ATOM 509 CA CYS A 34 1.983 10.639 4.693 1.00 0.00 C ATOM 510 C CYS A 34 2.037 10.104 6.125 1.00 0.00 C ATOM 511 O CYS A 34 3.119 9.936 6.690 1.00 0.00 O ATOM 512 CB CYS A 34 1.465 12.077 4.690 1.00 0.00 C ATOM 513 SG CYS A 34 1.175 12.755 3.036 1.00 0.00 S ATOM 0 H CYS A 34 0.361 10.306 3.413 1.00 0.00 H new ATOM 0 HA CYS A 34 2.998 10.612 4.296 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.534 12.118 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.183 12.711 5.210 1.00 0.00 H new ATOM 0 HG CYS A 34 1.472 11.860 2.142 1.00 0.00 H new ATOM 519 N LEU A 35 0.873 9.821 6.706 1.00 0.00 N ATOM 520 CA LEU A 35 0.815 9.376 8.095 1.00 0.00 C ATOM 521 C LEU A 35 1.437 7.992 8.256 1.00 0.00 C ATOM 522 O LEU A 35 2.134 7.727 9.235 1.00 0.00 O ATOM 523 CB LEU A 35 -0.627 9.379 8.623 1.00 0.00 C ATOM 524 CG LEU A 35 -1.661 8.675 7.742 1.00 0.00 C ATOM 525 CD1 LEU A 35 -2.161 7.406 8.412 1.00 0.00 C ATOM 526 CD2 LEU A 35 -2.823 9.606 7.440 1.00 0.00 C ATOM 0 H LEU A 35 -0.033 9.891 6.242 1.00 0.00 H new ATOM 0 HA LEU A 35 1.395 10.084 8.687 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.635 8.908 9.606 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.941 10.414 8.762 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.181 8.402 6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.895 6.920 7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.323 6.730 8.581 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.624 7.657 9.367 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.549 9.090 6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.299 9.908 8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.455 10.489 6.918 1.00 0.00 H new ATOM 538 N ILE A 36 1.202 7.117 7.284 1.00 0.00 N ATOM 539 CA ILE A 36 1.731 5.760 7.338 1.00 0.00 C ATOM 540 C ILE A 36 3.246 5.761 7.163 1.00 0.00 C ATOM 541 O ILE A 36 3.955 5.020 7.845 1.00 0.00 O ATOM 542 CB ILE A 36 1.074 4.851 6.274 1.00 0.00 C ATOM 543 CG1 ILE A 36 -0.401 4.637 6.614 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.791 3.508 6.182 1.00 0.00 C ATOM 545 CD1 ILE A 36 -1.229 4.160 5.443 1.00 0.00 C ATOM 0 H ILE A 36 0.650 7.323 6.451 1.00 0.00 H new ATOM 0 HA ILE A 36 1.490 5.357 8.322 1.00 0.00 H new ATOM 0 HB ILE A 36 1.154 5.344 5.305 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.477 3.910 7.422 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.819 5.572 6.987 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.308 2.889 5.426 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.833 3.670 5.907 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.745 3.004 7.147 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.264 4.030 5.758 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.184 4.897 4.641 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.837 3.209 5.084 1.00 0.00 H new ATOM 557 N ALA A 37 3.737 6.603 6.258 1.00 0.00 N ATOM 558 CA ALA A 37 5.170 6.733 6.033 1.00 0.00 C ATOM 559 C ALA A 37 5.876 7.143 7.319 1.00 0.00 C ATOM 560 O ALA A 37 6.868 6.530 7.718 1.00 0.00 O ATOM 561 CB ALA A 37 5.445 7.743 4.930 1.00 0.00 C ATOM 0 H ALA A 37 3.162 7.205 5.669 1.00 0.00 H new ATOM 0 HA ALA A 37 5.560 5.765 5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.520 7.828 4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.970 7.412 4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.042 8.714 5.217 1.00 0.00 H new ATOM 567 N ALA A 38 5.343 8.167 7.975 1.00 0.00 N ATOM 568 CA ALA A 38 5.902 8.643 9.233 1.00 0.00 C ATOM 569 C ALA A 38 5.818 7.566 10.312 1.00 0.00 C ATOM 570 O ALA A 38 6.775 7.346 11.057 1.00 0.00 O ATOM 571 CB ALA A 38 5.182 9.902 9.684 1.00 0.00 C ATOM 0 H ALA A 38 4.524 8.684 7.656 1.00 0.00 H new ATOM 0 HA ALA A 38 6.954 8.877 9.072 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.609 10.248 10.625 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.297 10.678 8.927 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.123 9.685 9.824 1.00 0.00 H new ATOM 577 N GLU A 39 4.676 6.893 10.375 1.00 0.00 N ATOM 578 CA GLU A 39 4.441 5.838 11.355 1.00 0.00 C ATOM 579 C GLU A 39 5.423 4.682 11.173 1.00 0.00 C ATOM 580 O GLU A 39 6.024 4.201 12.138 1.00 0.00 O ATOM 581 CB GLU A 39 3.005 5.321 11.227 1.00 0.00 C ATOM 582 CG GLU A 39 2.613 4.329 12.309 1.00 0.00 C ATOM 583 CD GLU A 39 1.467 4.823 13.164 1.00 0.00 C ATOM 584 OE1 GLU A 39 1.242 6.047 13.215 1.00 0.00 O ATOM 585 OE2 GLU A 39 0.791 3.991 13.805 1.00 0.00 O ATOM 0 H GLU A 39 3.888 7.062 9.750 1.00 0.00 H new ATOM 0 HA GLU A 39 4.593 6.260 12.349 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.320 6.168 11.258 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.884 4.848 10.252 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.334 3.383 11.845 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.476 4.130 12.944 1.00 0.00 H new ATOM 592 N ALA A 40 5.584 4.251 9.931 1.00 0.00 N ATOM 593 CA ALA A 40 6.430 3.111 9.614 1.00 0.00 C ATOM 594 C ALA A 40 7.904 3.493 9.586 1.00 0.00 C ATOM 595 O ALA A 40 8.773 2.623 9.571 1.00 0.00 O ATOM 596 CB ALA A 40 6.022 2.512 8.278 1.00 0.00 C ATOM 0 H ALA A 40 5.136 4.678 9.120 1.00 0.00 H new ATOM 0 HA ALA A 40 6.294 2.369 10.401 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.662 1.659 8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.984 2.183 8.328 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.127 3.263 7.495 1.00 0.00 H new ATOM 602 N GLY A 41 8.180 4.791 9.561 1.00 0.00 N ATOM 603 CA GLY A 41 9.553 5.262 9.522 1.00 0.00 C ATOM 604 C GLY A 41 10.176 5.081 8.154 1.00 0.00 C ATOM 605 O GLY A 41 11.389 4.910 8.025 1.00 0.00 O ATOM 0 H GLY A 41 7.476 5.529 9.567 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.583 6.316 9.797 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.143 4.722 10.263 1.00 0.00 H new ATOM 609 N LEU A 42 9.343 5.132 7.129 1.00 0.00 N ATOM 610 CA LEU A 42 9.790 4.933 5.762 1.00 0.00 C ATOM 611 C LEU A 42 9.370 6.118 4.905 1.00 0.00 C ATOM 612 O LEU A 42 8.570 6.946 5.340 1.00 0.00 O ATOM 613 CB LEU A 42 9.233 3.613 5.224 1.00 0.00 C ATOM 614 CG LEU A 42 8.059 3.716 4.258 1.00 0.00 C ATOM 615 CD1 LEU A 42 8.467 3.161 2.913 1.00 0.00 C ATOM 616 CD2 LEU A 42 6.849 2.971 4.800 1.00 0.00 C ATOM 0 H LEU A 42 8.343 5.312 7.220 1.00 0.00 H new ATOM 0 HA LEU A 42 10.878 4.872 5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.041 3.080 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.925 3.001 6.072 1.00 0.00 H new ATOM 0 HG LEU A 42 7.782 4.764 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.629 3.234 2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.310 3.732 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.757 2.116 3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.022 3.058 4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.101 1.919 4.937 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.555 3.401 5.757 1.00 0.00 H new ATOM 628 N THR A 43 9.908 6.210 3.703 1.00 0.00 N ATOM 629 CA THR A 43 9.663 7.368 2.861 1.00 0.00 C ATOM 630 C THR A 43 8.418 7.175 2.000 1.00 0.00 C ATOM 631 O THR A 43 8.155 6.074 1.506 1.00 0.00 O ATOM 632 CB THR A 43 10.872 7.670 1.964 1.00 0.00 C ATOM 633 OG1 THR A 43 11.417 6.453 1.451 1.00 0.00 O ATOM 634 CG2 THR A 43 11.943 8.425 2.736 1.00 0.00 C ATOM 0 H THR A 43 10.514 5.502 3.289 1.00 0.00 H new ATOM 0 HA THR A 43 9.499 8.217 3.525 1.00 0.00 H new ATOM 0 HB THR A 43 10.535 8.294 1.136 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.103 6.658 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.790 8.628 2.080 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.533 9.367 3.101 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.275 7.822 3.581 1.00 0.00 H new ATOM 642 N GLU A 44 7.678 8.267 1.816 1.00 0.00 N ATOM 643 CA GLU A 44 6.402 8.261 1.099 1.00 0.00 C ATOM 644 C GLU A 44 6.495 7.584 -0.264 1.00 0.00 C ATOM 645 O GLU A 44 5.574 6.881 -0.677 1.00 0.00 O ATOM 646 CB GLU A 44 5.929 9.695 0.905 1.00 0.00 C ATOM 647 CG GLU A 44 4.780 10.093 1.816 1.00 0.00 C ATOM 648 CD GLU A 44 3.935 11.205 1.230 1.00 0.00 C ATOM 649 OE1 GLU A 44 4.507 12.227 0.787 1.00 0.00 O ATOM 650 OE2 GLU A 44 2.697 11.071 1.209 1.00 0.00 O ATOM 0 H GLU A 44 7.948 9.188 2.162 1.00 0.00 H new ATOM 0 HA GLU A 44 5.696 7.691 1.703 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.767 10.370 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.621 9.828 -0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.151 9.223 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.178 10.412 2.779 1.00 0.00 H new ATOM 657 N GLU A 45 7.605 7.807 -0.959 1.00 0.00 N ATOM 658 CA GLU A 45 7.804 7.262 -2.300 1.00 0.00 C ATOM 659 C GLU A 45 7.605 5.749 -2.323 1.00 0.00 C ATOM 660 O GLU A 45 6.891 5.222 -3.180 1.00 0.00 O ATOM 661 CB GLU A 45 9.200 7.610 -2.809 1.00 0.00 C ATOM 662 CG GLU A 45 9.565 9.075 -2.636 1.00 0.00 C ATOM 663 CD GLU A 45 10.399 9.313 -1.400 1.00 0.00 C ATOM 664 OE1 GLU A 45 9.819 9.409 -0.302 1.00 0.00 O ATOM 665 OE2 GLU A 45 11.641 9.393 -1.521 1.00 0.00 O ATOM 0 H GLU A 45 8.386 8.365 -0.614 1.00 0.00 H new ATOM 0 HA GLU A 45 7.058 7.711 -2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.932 6.998 -2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.267 7.350 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.113 9.417 -3.514 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.654 9.670 -2.578 1.00 0.00 H new ATOM 672 N GLN A 46 8.229 5.055 -1.378 1.00 0.00 N ATOM 673 CA GLN A 46 8.123 3.604 -1.304 1.00 0.00 C ATOM 674 C GLN A 46 6.742 3.188 -0.800 1.00 0.00 C ATOM 675 O GLN A 46 6.203 2.160 -1.212 1.00 0.00 O ATOM 676 CB GLN A 46 9.213 3.017 -0.399 1.00 0.00 C ATOM 677 CG GLN A 46 10.498 3.834 -0.361 1.00 0.00 C ATOM 678 CD GLN A 46 11.615 3.138 0.396 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.369 2.278 1.241 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.850 3.507 0.099 1.00 0.00 N ATOM 0 H GLN A 46 8.813 5.474 -0.654 1.00 0.00 H new ATOM 0 HA GLN A 46 8.262 3.209 -2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.821 2.930 0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.447 2.008 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.826 4.034 -1.381 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.296 4.799 0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.012 4.224 -0.608 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.640 3.074 0.577 1.00 0.00 H new ATOM 689 N THR A 47 6.168 4.002 0.083 1.00 0.00 N ATOM 690 CA THR A 47 4.849 3.721 0.636 1.00 0.00 C ATOM 691 C THR A 47 3.779 3.800 -0.449 1.00 0.00 C ATOM 692 O THR A 47 2.933 2.914 -0.570 1.00 0.00 O ATOM 693 CB THR A 47 4.493 4.707 1.767 1.00 0.00 C ATOM 694 OG1 THR A 47 5.687 5.262 2.327 1.00 0.00 O ATOM 695 CG2 THR A 47 3.695 4.018 2.859 1.00 0.00 C ATOM 0 H THR A 47 6.597 4.860 0.430 1.00 0.00 H new ATOM 0 HA THR A 47 4.880 2.711 1.044 1.00 0.00 H new ATOM 0 HB THR A 47 3.883 5.504 1.341 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.592 5.328 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.457 4.736 3.644 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.771 3.621 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.283 3.202 3.279 1.00 0.00 H new ATOM 703 N GLN A 48 3.837 4.868 -1.239 1.00 0.00 N ATOM 704 CA GLN A 48 2.889 5.083 -2.324 1.00 0.00 C ATOM 705 C GLN A 48 2.944 3.938 -3.326 1.00 0.00 C ATOM 706 O GLN A 48 1.911 3.431 -3.764 1.00 0.00 O ATOM 707 CB GLN A 48 3.187 6.410 -3.024 1.00 0.00 C ATOM 708 CG GLN A 48 2.350 6.642 -4.270 1.00 0.00 C ATOM 709 CD GLN A 48 2.998 7.612 -5.233 1.00 0.00 C ATOM 710 OE1 GLN A 48 4.183 7.491 -5.555 1.00 0.00 O ATOM 711 NE2 GLN A 48 2.227 8.577 -5.703 1.00 0.00 N ATOM 0 H GLN A 48 4.538 5.603 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 48 1.885 5.120 -1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 48 3.015 7.227 -2.324 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.242 6.439 -3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.185 5.690 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.371 7.023 -3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.252 8.639 -5.410 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.607 9.259 -6.359 1.00 0.00 H new ATOM 720 N LYS A 49 4.160 3.532 -3.673 1.00 0.00 N ATOM 721 CA LYS A 49 4.377 2.457 -4.633 1.00 0.00 C ATOM 722 C LYS A 49 3.703 1.166 -4.168 1.00 0.00 C ATOM 723 O LYS A 49 3.051 0.474 -4.953 1.00 0.00 O ATOM 724 CB LYS A 49 5.883 2.237 -4.828 1.00 0.00 C ATOM 725 CG LYS A 49 6.257 0.845 -5.310 1.00 0.00 C ATOM 726 CD LYS A 49 6.250 0.762 -6.827 1.00 0.00 C ATOM 727 CE LYS A 49 7.649 0.539 -7.378 1.00 0.00 C ATOM 728 NZ LYS A 49 7.624 0.179 -8.818 1.00 0.00 N ATOM 0 H LYS A 49 5.019 3.936 -3.299 1.00 0.00 H new ATOM 0 HA LYS A 49 3.931 2.742 -5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.255 2.969 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.391 2.430 -3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.246 0.582 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.557 0.117 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.598 -0.052 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.837 1.682 -7.241 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.242 1.443 -7.240 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.140 -0.254 -6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.597 0.035 -9.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.079 -0.697 -8.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.179 0.947 -9.360 1.00 0.00 H new ATOM 742 N TRP A 50 3.851 0.861 -2.887 1.00 0.00 N ATOM 743 CA TRP A 50 3.322 -0.374 -2.333 1.00 0.00 C ATOM 744 C TRP A 50 1.800 -0.322 -2.219 1.00 0.00 C ATOM 745 O TRP A 50 1.105 -1.236 -2.671 1.00 0.00 O ATOM 746 CB TRP A 50 3.945 -0.648 -0.964 1.00 0.00 C ATOM 747 CG TRP A 50 3.538 -1.967 -0.377 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.185 -3.159 -0.508 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.384 -2.223 0.429 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.505 -4.138 0.175 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.394 -3.589 0.754 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.347 -1.426 0.905 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.403 -4.174 1.536 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.367 -2.000 1.676 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.395 -3.366 1.986 1.00 0.00 C ATOM 0 H TRP A 50 4.334 1.454 -2.212 1.00 0.00 H new ATOM 0 HA TRP A 50 3.582 -1.186 -3.012 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.031 -0.619 -1.055 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.661 0.150 -0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.097 -3.312 -1.066 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.784 -5.117 0.240 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.314 -0.372 0.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.429 -5.226 1.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.440 -1.388 2.050 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.393 -3.789 2.591 1.00 0.00 H new ATOM 766 N PHE A 51 1.281 0.749 -1.627 1.00 0.00 N ATOM 767 CA PHE A 51 -0.157 0.872 -1.407 1.00 0.00 C ATOM 768 C PHE A 51 -0.902 0.904 -2.743 1.00 0.00 C ATOM 769 O PHE A 51 -2.057 0.486 -2.833 1.00 0.00 O ATOM 770 CB PHE A 51 -0.477 2.129 -0.588 1.00 0.00 C ATOM 771 CG PHE A 51 -0.355 1.926 0.898 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.890 1.918 1.502 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.478 1.735 1.691 1.00 0.00 C ATOM 774 CE1 PHE A 51 1.016 1.723 2.862 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.357 1.538 3.052 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.108 1.531 3.639 1.00 0.00 C ATOM 0 H PHE A 51 1.831 1.541 -1.292 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.490 0.001 -0.843 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.194 2.932 -0.893 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.491 2.455 -0.820 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.775 2.066 0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.458 1.741 1.238 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.995 1.721 3.319 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.239 1.389 3.657 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.011 1.376 4.703 1.00 0.00 H new ATOM 786 N LYS A 52 -0.220 1.386 -3.780 1.00 0.00 N ATOM 787 CA LYS A 52 -0.789 1.447 -5.121 1.00 0.00 C ATOM 788 C LYS A 52 -1.022 0.047 -5.682 1.00 0.00 C ATOM 789 O LYS A 52 -2.060 -0.227 -6.286 1.00 0.00 O ATOM 790 CB LYS A 52 0.142 2.226 -6.052 1.00 0.00 C ATOM 791 CG LYS A 52 -0.587 3.088 -7.069 1.00 0.00 C ATOM 792 CD LYS A 52 0.263 4.273 -7.498 1.00 0.00 C ATOM 793 CE LYS A 52 0.089 4.578 -8.978 1.00 0.00 C ATOM 794 NZ LYS A 52 -1.081 5.459 -9.231 1.00 0.00 N ATOM 0 H LYS A 52 0.734 1.742 -3.714 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.750 1.958 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.793 2.861 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.784 1.522 -6.581 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.844 2.487 -7.941 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.524 3.445 -6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.010 5.149 -6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.312 4.064 -7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.992 5.056 -9.358 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.034 3.645 -9.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.164 5.642 -10.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.946 4.993 -8.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.953 6.360 -8.727 1.00 0.00 H new ATOM 808 N GLN A 53 -0.059 -0.842 -5.465 1.00 0.00 N ATOM 809 CA GLN A 53 -0.146 -2.199 -5.991 1.00 0.00 C ATOM 810 C GLN A 53 -1.235 -2.991 -5.270 1.00 0.00 C ATOM 811 O GLN A 53 -1.843 -3.894 -5.844 1.00 0.00 O ATOM 812 CB GLN A 53 1.217 -2.908 -5.896 1.00 0.00 C ATOM 813 CG GLN A 53 1.450 -3.682 -4.605 1.00 0.00 C ATOM 814 CD GLN A 53 1.668 -5.161 -4.846 1.00 0.00 C ATOM 815 OE1 GLN A 53 0.819 -5.989 -4.521 1.00 0.00 O ATOM 816 NE2 GLN A 53 2.807 -5.505 -5.420 1.00 0.00 N ATOM 0 H GLN A 53 0.788 -0.648 -4.930 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.419 -2.142 -7.045 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.312 -3.596 -6.737 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.006 -2.163 -6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.317 -3.270 -4.090 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.593 -3.547 -3.945 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.486 -4.788 -5.675 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.007 -6.487 -5.608 1.00 0.00 H new ATOM 825 N ARG A 54 -1.496 -2.635 -4.018 1.00 0.00 N ATOM 826 CA ARG A 54 -2.545 -3.291 -3.252 1.00 0.00 C ATOM 827 C ARG A 54 -3.912 -2.770 -3.675 1.00 0.00 C ATOM 828 O ARG A 54 -4.881 -3.524 -3.714 1.00 0.00 O ATOM 829 CB ARG A 54 -2.345 -3.070 -1.757 1.00 0.00 C ATOM 830 CG ARG A 54 -1.017 -3.581 -1.241 1.00 0.00 C ATOM 831 CD ARG A 54 -1.074 -5.068 -0.918 1.00 0.00 C ATOM 832 NE ARG A 54 -0.749 -5.895 -2.078 1.00 0.00 N ATOM 833 CZ ARG A 54 -1.399 -7.011 -2.406 1.00 0.00 C ATOM 834 NH1 ARG A 54 -2.372 -7.482 -1.633 1.00 0.00 N ATOM 835 NH2 ARG A 54 -1.059 -7.665 -3.505 1.00 0.00 N ATOM 0 H ARG A 54 -0.998 -1.900 -3.515 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.493 -4.361 -3.453 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.423 -2.004 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.151 -3.564 -1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.243 -3.400 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.735 -3.025 -0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.378 -5.290 -0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.071 -5.323 -0.560 1.00 0.00 H new ATOM 0 HE ARG A 54 0.024 -5.599 -2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.628 -6.988 -0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.862 -8.337 -1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.304 -7.314 -4.094 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.552 -8.520 -3.763 1.00 0.00 H new ATOM 849 N LEU A 55 -3.972 -1.477 -3.990 1.00 0.00 N ATOM 850 CA LEU A 55 -5.205 -0.849 -4.467 1.00 0.00 C ATOM 851 C LEU A 55 -5.735 -1.593 -5.687 1.00 0.00 C ATOM 852 O LEU A 55 -6.934 -1.835 -5.811 1.00 0.00 O ATOM 853 CB LEU A 55 -4.953 0.626 -4.821 1.00 0.00 C ATOM 854 CG LEU A 55 -5.856 1.649 -4.120 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.173 1.812 -4.866 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.113 1.245 -2.678 1.00 0.00 C ATOM 0 H LEU A 55 -3.178 -0.841 -3.923 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.948 -0.896 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.916 0.864 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.070 0.746 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.338 2.608 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.796 2.542 -4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.976 2.156 -5.881 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.692 0.854 -4.902 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.756 1.986 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.602 0.271 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.166 1.188 -2.142 1.00 0.00 H new ATOM 868 N ALA A 56 -4.823 -1.970 -6.575 1.00 0.00 N ATOM 869 CA ALA A 56 -5.178 -2.728 -7.764 1.00 0.00 C ATOM 870 C ALA A 56 -5.751 -4.089 -7.387 1.00 0.00 C ATOM 871 O ALA A 56 -6.868 -4.425 -7.775 1.00 0.00 O ATOM 872 CB ALA A 56 -3.967 -2.890 -8.669 1.00 0.00 C ATOM 0 H ALA A 56 -3.828 -1.761 -6.492 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.945 -2.176 -8.306 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.248 -3.459 -9.555 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.603 -1.907 -8.970 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.180 -3.419 -8.132 1.00 0.00 H new ATOM 878 N GLU A 57 -4.996 -4.846 -6.596 1.00 0.00 N ATOM 879 CA GLU A 57 -5.387 -6.201 -6.212 1.00 0.00 C ATOM 880 C GLU A 57 -6.715 -6.210 -5.455 1.00 0.00 C ATOM 881 O GLU A 57 -7.584 -7.044 -5.715 1.00 0.00 O ATOM 882 CB GLU A 57 -4.293 -6.835 -5.353 1.00 0.00 C ATOM 883 CG GLU A 57 -3.327 -7.702 -6.140 1.00 0.00 C ATOM 884 CD GLU A 57 -3.331 -9.142 -5.672 1.00 0.00 C ATOM 885 OE1 GLU A 57 -2.633 -9.452 -4.687 1.00 0.00 O ATOM 886 OE2 GLU A 57 -4.027 -9.973 -6.289 1.00 0.00 O ATOM 0 H GLU A 57 -4.104 -4.542 -6.206 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.518 -6.783 -7.124 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.733 -6.045 -4.852 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.759 -7.439 -4.575 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.589 -7.666 -7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.320 -7.295 -6.047 1.00 0.00 H new