USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0214 K(o=-0.021,f=-1.3!) USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= -0.22 (180deg=-0.271) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.923 K(o=-0.92,f=-2.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 75:sc= 1.08 USER MOD Single : A 46 LYS NZ :NH3+ -103:sc= 1.03 (180deg=-0.0974) USER MOD Single : A 51 THR OG1 : rot 73:sc= 0.678 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.539 4.620 0.858 1.00 0.00 N ATOM 146 CA LEU A 9 4.018 3.307 0.448 1.00 0.00 C ATOM 147 C LEU A 9 4.786 2.638 1.581 1.00 0.00 C ATOM 148 O LEU A 9 4.734 1.419 1.747 1.00 0.00 O ATOM 149 CB LEU A 9 4.910 3.421 -0.789 1.00 0.00 C ATOM 150 CG LEU A 9 6.141 4.311 -0.623 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.360 3.466 -0.302 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.374 5.133 -1.881 1.00 0.00 C ATOM 0 HA LEU A 9 3.151 2.694 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.240 2.422 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.312 3.806 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 9 5.968 4.997 0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.230 4.112 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.189 2.918 0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.537 2.760 -1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.254 5.762 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.531 4.465 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.504 5.762 -2.071 1.00 0.00 H new ATOM 164 N LYS A 10 5.492 3.447 2.366 1.00 0.00 N ATOM 165 CA LYS A 10 6.265 2.938 3.493 1.00 0.00 C ATOM 166 C LYS A 10 5.379 2.097 4.403 1.00 0.00 C ATOM 167 O LYS A 10 5.806 1.071 4.934 1.00 0.00 O ATOM 168 CB LYS A 10 6.877 4.098 4.284 1.00 0.00 C ATOM 169 CG LYS A 10 8.319 4.395 3.909 1.00 0.00 C ATOM 170 CD LYS A 10 9.286 3.475 4.635 1.00 0.00 C ATOM 171 CE LYS A 10 10.513 4.226 5.119 1.00 0.00 C ATOM 172 NZ LYS A 10 11.679 4.031 4.217 1.00 0.00 N ATOM 0 H LYS A 10 5.544 4.458 2.242 1.00 0.00 H new ATOM 0 HA LYS A 10 7.070 2.312 3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.277 4.993 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.827 3.868 5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.446 4.281 2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.552 5.432 4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.782 3.014 5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.592 2.668 3.969 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.283 5.289 5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.771 3.889 6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.495 4.561 4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.916 3.019 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.443 4.376 3.265 1.00 0.00 H new ATOM 186 N GLN A 11 4.136 2.536 4.565 1.00 0.00 N ATOM 187 CA GLN A 11 3.179 1.826 5.396 1.00 0.00 C ATOM 188 C GLN A 11 2.416 0.803 4.568 1.00 0.00 C ATOM 189 O GLN A 11 2.046 -0.262 5.063 1.00 0.00 O ATOM 190 CB GLN A 11 2.208 2.812 6.049 1.00 0.00 C ATOM 191 CG GLN A 11 2.051 2.609 7.548 1.00 0.00 C ATOM 192 CD GLN A 11 0.870 3.369 8.115 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.031 3.883 7.377 1.00 0.00 O ATOM 194 NE2 GLN A 11 0.800 3.445 9.438 1.00 0.00 N ATOM 0 H GLN A 11 3.770 3.382 4.129 1.00 0.00 H new ATOM 0 HA GLN A 11 3.723 1.301 6.182 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.555 3.828 5.863 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.232 2.717 5.574 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.929 1.546 7.757 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.962 2.931 8.052 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.518 3.004 10.013 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.028 3.945 9.880 1.00 0.00 H new ATOM 203 N ALA A 12 2.196 1.127 3.299 1.00 0.00 N ATOM 204 CA ALA A 12 1.490 0.230 2.398 1.00 0.00 C ATOM 205 C ALA A 12 2.232 -1.095 2.282 1.00 0.00 C ATOM 206 O ALA A 12 1.616 -2.158 2.226 1.00 0.00 O ATOM 207 CB ALA A 12 1.326 0.874 1.029 1.00 0.00 C ATOM 0 H ALA A 12 2.497 2.004 2.873 1.00 0.00 H new ATOM 0 HA ALA A 12 0.498 0.035 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.796 0.190 0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.757 1.798 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.308 1.096 0.611 1.00 0.00 H new ATOM 213 N LYS A 13 3.559 -1.022 2.260 1.00 0.00 N ATOM 214 CA LYS A 13 4.380 -2.223 2.165 1.00 0.00 C ATOM 215 C LYS A 13 4.618 -2.822 3.547 1.00 0.00 C ATOM 216 O LYS A 13 4.666 -4.042 3.703 1.00 0.00 O ATOM 217 CB LYS A 13 5.704 -1.939 1.429 1.00 0.00 C ATOM 218 CG LYS A 13 6.879 -1.530 2.311 1.00 0.00 C ATOM 219 CD LYS A 13 7.144 -0.041 2.196 1.00 0.00 C ATOM 220 CE LYS A 13 8.614 0.284 2.406 1.00 0.00 C ATOM 221 NZ LYS A 13 9.328 0.484 1.114 1.00 0.00 N ATOM 0 H LYS A 13 4.086 -0.150 2.306 1.00 0.00 H new ATOM 0 HA LYS A 13 3.838 -2.961 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.986 -2.832 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.530 -1.149 0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.668 -1.788 3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.770 -2.086 2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.830 0.310 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.544 0.494 2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.704 1.184 3.014 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.089 -0.524 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.347 0.586 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.165 -0.337 0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.971 1.343 0.649 1.00 0.00 H new ATOM 235 N GLU A 14 4.748 -1.960 4.554 1.00 0.00 N ATOM 236 CA GLU A 14 4.958 -2.425 5.920 1.00 0.00 C ATOM 237 C GLU A 14 3.776 -3.283 6.349 1.00 0.00 C ATOM 238 O GLU A 14 3.943 -4.415 6.811 1.00 0.00 O ATOM 239 CB GLU A 14 5.125 -1.241 6.874 1.00 0.00 C ATOM 240 CG GLU A 14 6.544 -0.697 6.931 1.00 0.00 C ATOM 241 CD GLU A 14 7.303 -1.176 8.152 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.907 -2.266 8.087 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.291 -0.463 9.167 1.00 0.00 O ATOM 0 H GLU A 14 4.712 -0.946 4.450 1.00 0.00 H new ATOM 0 HA GLU A 14 5.870 -3.020 5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.451 -0.441 6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.822 -1.547 7.875 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.081 -0.999 6.032 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.512 0.393 6.932 1.00 0.00 H new ATOM 250 N GLU A 15 2.574 -2.753 6.153 1.00 0.00 N ATOM 251 CA GLU A 15 1.363 -3.489 6.481 1.00 0.00 C ATOM 252 C GLU A 15 1.272 -4.713 5.588 1.00 0.00 C ATOM 253 O GLU A 15 0.797 -5.771 6.000 1.00 0.00 O ATOM 254 CB GLU A 15 0.127 -2.616 6.281 1.00 0.00 C ATOM 255 CG GLU A 15 -1.168 -3.301 6.685 1.00 0.00 C ATOM 256 CD GLU A 15 -2.394 -2.476 6.347 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.573 -1.402 6.958 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.176 -2.905 5.473 1.00 0.00 O ATOM 0 H GLU A 15 2.414 -1.821 5.770 1.00 0.00 H new ATOM 0 HA GLU A 15 1.404 -3.790 7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.241 -1.700 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.063 -2.324 5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.235 -4.267 6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.151 -3.498 7.757 1.00 0.00 H new ATOM 265 N ALA A 16 1.745 -4.551 4.357 1.00 0.00 N ATOM 266 CA ALA A 16 1.736 -5.629 3.391 1.00 0.00 C ATOM 267 C ALA A 16 2.692 -6.733 3.818 1.00 0.00 C ATOM 268 O ALA A 16 2.413 -7.917 3.627 1.00 0.00 O ATOM 269 CB ALA A 16 2.105 -5.108 2.014 1.00 0.00 C ATOM 0 H ALA A 16 2.140 -3.677 4.009 1.00 0.00 H new ATOM 0 HA ALA A 16 0.729 -6.045 3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.094 -5.930 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.384 -4.350 1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.102 -4.669 2.046 1.00 0.00 H new ATOM 275 N ILE A 17 3.819 -6.342 4.413 1.00 0.00 N ATOM 276 CA ILE A 17 4.798 -7.312 4.879 1.00 0.00 C ATOM 277 C ILE A 17 4.157 -8.231 5.909 1.00 0.00 C ATOM 278 O ILE A 17 4.466 -9.418 5.978 1.00 0.00 O ATOM 279 CB ILE A 17 6.061 -6.627 5.466 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.295 -7.494 5.211 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.913 -6.342 6.958 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.905 -7.291 3.841 1.00 0.00 C ATOM 0 H ILE A 17 4.071 -5.368 4.581 1.00 0.00 H new ATOM 0 HA ILE A 17 5.125 -7.900 4.022 1.00 0.00 H new ATOM 0 HB ILE A 17 6.182 -5.669 4.961 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.046 -7.275 5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.022 -8.543 5.326 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.819 -5.862 7.328 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.061 -5.682 7.120 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.753 -7.278 7.493 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.775 -7.938 3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.170 -7.538 3.075 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.210 -6.250 3.729 1.00 0.00 H new ATOM 294 N LYS A 18 3.232 -7.670 6.683 1.00 0.00 N ATOM 295 CA LYS A 18 2.510 -8.437 7.688 1.00 0.00 C ATOM 296 C LYS A 18 1.445 -9.291 7.011 1.00 0.00 C ATOM 297 O LYS A 18 1.141 -10.400 7.452 1.00 0.00 O ATOM 298 CB LYS A 18 1.866 -7.504 8.714 1.00 0.00 C ATOM 299 CG LYS A 18 2.875 -6.757 9.576 1.00 0.00 C ATOM 300 CD LYS A 18 2.574 -6.920 11.058 1.00 0.00 C ATOM 301 CE LYS A 18 3.146 -5.770 11.872 1.00 0.00 C ATOM 302 NZ LYS A 18 2.098 -4.778 12.228 1.00 0.00 N ATOM 0 H LYS A 18 2.966 -6.687 6.632 1.00 0.00 H new ATOM 0 HA LYS A 18 3.213 -9.086 8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.240 -6.780 8.192 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.209 -8.086 9.360 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.879 -7.126 9.365 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.864 -5.699 9.316 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.496 -6.972 11.208 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.991 -7.862 11.414 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.603 -6.159 12.782 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.935 -5.278 11.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.523 -4.008 12.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.679 -4.389 11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.357 -5.242 12.792 1.00 0.00 H new ATOM 316 N GLU A 19 0.889 -8.760 5.923 1.00 0.00 N ATOM 317 CA GLU A 19 -0.136 -9.455 5.154 1.00 0.00 C ATOM 318 C GLU A 19 0.389 -10.790 4.641 1.00 0.00 C ATOM 319 O GLU A 19 -0.234 -11.833 4.842 1.00 0.00 O ATOM 320 CB GLU A 19 -0.580 -8.582 3.973 1.00 0.00 C ATOM 321 CG GLU A 19 -2.015 -8.092 4.066 1.00 0.00 C ATOM 322 CD GLU A 19 -2.241 -7.170 5.248 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.795 -7.514 6.362 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.865 -6.105 5.059 1.00 0.00 O ATOM 0 H GLU A 19 1.136 -7.842 5.554 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.989 -9.646 5.805 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.083 -7.720 3.904 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.461 -9.150 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.277 -7.568 3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.683 -8.949 4.146 1.00 0.00 H new ATOM 331 N LEU A 20 1.536 -10.750 3.973 1.00 0.00 N ATOM 332 CA LEU A 20 2.140 -11.958 3.429 1.00 0.00 C ATOM 333 C LEU A 20 2.700 -12.837 4.545 1.00 0.00 C ATOM 334 O LEU A 20 2.633 -14.063 4.469 1.00 0.00 O ATOM 335 CB LEU A 20 3.245 -11.607 2.430 1.00 0.00 C ATOM 336 CG LEU A 20 3.247 -12.444 1.147 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.462 -11.742 0.049 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.672 -12.717 0.693 1.00 0.00 C ATOM 0 H LEU A 20 2.065 -9.896 3.796 1.00 0.00 H new ATOM 0 HA LEU A 20 1.362 -12.516 2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.149 -10.555 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.210 -11.723 2.923 1.00 0.00 H new ATOM 0 HG LEU A 20 2.763 -13.398 1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.475 -12.352 -0.854 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.432 -11.597 0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.916 -10.774 -0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.655 -13.313 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.180 -11.772 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.204 -13.262 1.473 1.00 0.00 H new ATOM 350 N VAL A 21 3.239 -12.208 5.588 1.00 0.00 N ATOM 351 CA VAL A 21 3.788 -12.950 6.714 1.00 0.00 C ATOM 352 C VAL A 21 2.693 -13.761 7.390 1.00 0.00 C ATOM 353 O VAL A 21 2.942 -14.842 7.921 1.00 0.00 O ATOM 354 CB VAL A 21 4.462 -12.015 7.746 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.740 -12.746 9.053 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.749 -11.440 7.175 1.00 0.00 C ATOM 0 H VAL A 21 3.306 -11.194 5.674 1.00 0.00 H new ATOM 0 HA VAL A 21 4.553 -13.621 6.323 1.00 0.00 H new ATOM 0 HB VAL A 21 3.775 -11.197 7.960 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.214 -12.063 9.758 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.802 -13.109 9.474 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.403 -13.590 8.864 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.213 -10.784 7.912 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.433 -12.252 6.931 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.524 -10.871 6.273 1.00 0.00 H new ATOM 366 N ASP A 22 1.475 -13.237 7.348 1.00 0.00 N ATOM 367 CA ASP A 22 0.342 -13.922 7.940 1.00 0.00 C ATOM 368 C ASP A 22 -0.288 -14.863 6.920 1.00 0.00 C ATOM 369 O ASP A 22 -0.762 -15.946 7.265 1.00 0.00 O ATOM 370 CB ASP A 22 -0.693 -12.916 8.447 1.00 0.00 C ATOM 371 CG ASP A 22 -0.445 -12.510 9.888 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.035 -13.379 10.686 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.662 -11.325 10.217 1.00 0.00 O ATOM 0 H ASP A 22 1.250 -12.343 6.911 1.00 0.00 H new ATOM 0 HA ASP A 22 0.694 -14.506 8.790 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.674 -12.029 7.814 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.690 -13.349 8.360 1.00 0.00 H new ATOM 378 N ALA A 23 -0.282 -14.444 5.657 1.00 0.00 N ATOM 379 CA ALA A 23 -0.842 -15.253 4.581 1.00 0.00 C ATOM 380 C ALA A 23 0.108 -16.386 4.190 1.00 0.00 C ATOM 381 O ALA A 23 -0.293 -17.339 3.521 1.00 0.00 O ATOM 382 CB ALA A 23 -1.144 -14.378 3.374 1.00 0.00 C ATOM 0 H ALA A 23 0.104 -13.550 5.355 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.769 -15.700 4.939 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.562 -14.991 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.863 -13.608 3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.224 -13.907 3.027 1.00 0.00 H new ATOM 388 N GLY A 24 1.363 -16.280 4.627 1.00 0.00 N ATOM 389 CA GLY A 24 2.363 -17.298 4.336 1.00 0.00 C ATOM 390 C GLY A 24 2.278 -17.860 2.925 1.00 0.00 C ATOM 391 O GLY A 24 1.651 -18.895 2.704 1.00 0.00 O ATOM 0 H GLY A 24 1.708 -15.498 5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.355 -16.873 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.254 -18.115 5.049 1.00 0.00 H new ATOM 395 N ILE A 25 2.925 -17.189 1.973 1.00 0.00 N ATOM 396 CA ILE A 25 2.930 -17.644 0.583 1.00 0.00 C ATOM 397 C ILE A 25 4.045 -16.964 -0.216 1.00 0.00 C ATOM 398 O ILE A 25 4.905 -16.293 0.356 1.00 0.00 O ATOM 399 CB ILE A 25 1.567 -17.420 -0.127 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.712 -16.376 0.599 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.809 -18.736 -0.231 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.222 -14.963 0.443 1.00 0.00 C ATOM 0 H ILE A 25 3.451 -16.331 2.138 1.00 0.00 H new ATOM 0 HA ILE A 25 3.112 -18.718 0.617 1.00 0.00 H new ATOM 0 HB ILE A 25 1.774 -17.040 -1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.309 -16.429 0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.673 -16.624 1.660 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.145 -18.568 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.398 -19.451 -0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.631 -19.133 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.568 -14.278 0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.232 -14.894 0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.235 -14.695 -0.614 1.00 0.00 H new ATOM 414 N ALA A 26 4.033 -17.163 -1.540 1.00 0.00 N ATOM 415 CA ALA A 26 5.044 -16.596 -2.442 1.00 0.00 C ATOM 416 C ALA A 26 5.628 -15.290 -1.919 1.00 0.00 C ATOM 417 O ALA A 26 5.064 -14.216 -2.127 1.00 0.00 O ATOM 418 CB ALA A 26 4.455 -16.377 -3.830 1.00 0.00 C ATOM 0 H ALA A 26 3.324 -17.721 -2.016 1.00 0.00 H new ATOM 0 HA ALA A 26 5.857 -17.320 -2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.217 -15.956 -4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.113 -17.330 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.613 -15.688 -3.763 1.00 0.00 H new ATOM 424 N GLU A 27 6.768 -15.389 -1.247 1.00 0.00 N ATOM 425 CA GLU A 27 7.435 -14.213 -0.705 1.00 0.00 C ATOM 426 C GLU A 27 7.770 -13.229 -1.820 1.00 0.00 C ATOM 427 O GLU A 27 7.886 -12.027 -1.589 1.00 0.00 O ATOM 428 CB GLU A 27 8.705 -14.613 0.049 1.00 0.00 C ATOM 429 CG GLU A 27 8.942 -13.805 1.314 1.00 0.00 C ATOM 430 CD GLU A 27 9.009 -14.672 2.557 1.00 0.00 C ATOM 431 OE1 GLU A 27 7.939 -14.989 3.118 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.130 -15.034 2.971 1.00 0.00 O ATOM 0 H GLU A 27 7.249 -16.270 -1.065 1.00 0.00 H new ATOM 0 HA GLU A 27 6.756 -13.727 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.645 -15.670 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.563 -14.495 -0.613 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.873 -13.246 1.215 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.142 -13.074 1.429 1.00 0.00 H new ATOM 439 N LYS A 28 7.916 -13.753 -3.033 1.00 0.00 N ATOM 440 CA LYS A 28 8.227 -12.935 -4.206 1.00 0.00 C ATOM 441 C LYS A 28 7.372 -11.666 -4.222 1.00 0.00 C ATOM 442 O LYS A 28 7.875 -10.556 -4.439 1.00 0.00 O ATOM 443 CB LYS A 28 8.004 -13.767 -5.486 1.00 0.00 C ATOM 444 CG LYS A 28 7.656 -12.963 -6.733 1.00 0.00 C ATOM 445 CD LYS A 28 8.822 -12.918 -7.709 1.00 0.00 C ATOM 446 CE LYS A 28 9.076 -14.281 -8.335 1.00 0.00 C ATOM 447 NZ LYS A 28 8.251 -14.495 -9.555 1.00 0.00 N ATOM 0 H LYS A 28 7.823 -14.749 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 28 9.272 -12.628 -4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.907 -14.344 -5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.203 -14.482 -5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.788 -13.405 -7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.379 -11.948 -6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.614 -12.189 -8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.720 -12.581 -7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.132 -14.372 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.856 -15.061 -7.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.454 -15.435 -9.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.243 -14.434 -9.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.479 -13.766 -10.261 1.00 0.00 H new ATOM 461 N TYR A 29 6.076 -11.830 -3.982 1.00 0.00 N ATOM 462 CA TYR A 29 5.171 -10.694 -3.967 1.00 0.00 C ATOM 463 C TYR A 29 5.561 -9.726 -2.856 1.00 0.00 C ATOM 464 O TYR A 29 5.399 -8.510 -2.980 1.00 0.00 O ATOM 465 CB TYR A 29 3.725 -11.151 -3.810 1.00 0.00 C ATOM 466 CG TYR A 29 2.980 -11.226 -5.123 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.023 -12.376 -5.904 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.234 -10.148 -5.585 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.344 -12.449 -7.106 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.551 -10.215 -6.785 1.00 0.00 C ATOM 471 CZ TYR A 29 1.609 -11.366 -7.540 1.00 0.00 C ATOM 472 OH TYR A 29 0.931 -11.436 -8.736 1.00 0.00 O ATOM 0 H TYR A 29 5.634 -12.731 -3.797 1.00 0.00 H new ATOM 0 HA TYR A 29 5.252 -10.175 -4.922 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.710 -12.132 -3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.204 -10.465 -3.142 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.597 -13.226 -5.566 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.187 -9.243 -4.997 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.389 -13.349 -7.702 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.975 -9.369 -7.129 1.00 0.00 H new ATOM 0 HH TYR A 29 0.462 -10.591 -8.896 1.00 0.00 H new ATOM 482 N ILE A 30 6.112 -10.273 -1.777 1.00 0.00 N ATOM 483 CA ILE A 30 6.564 -9.454 -0.665 1.00 0.00 C ATOM 484 C ILE A 30 7.648 -8.495 -1.147 1.00 0.00 C ATOM 485 O ILE A 30 7.843 -7.420 -0.580 1.00 0.00 O ATOM 486 CB ILE A 30 7.091 -10.321 0.508 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.602 -9.757 1.842 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.614 -10.418 0.499 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.984 -10.608 3.034 1.00 0.00 C ATOM 0 H ILE A 30 6.254 -11.275 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 30 5.713 -8.885 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 30 6.697 -11.329 0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.010 -8.755 1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.517 -9.657 1.809 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.944 -11.033 1.336 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.944 -10.870 -0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.043 -9.420 0.591 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.605 -10.148 3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.553 -11.603 2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.070 -10.687 3.092 1.00 0.00 H new ATOM 501 N LYS A 31 8.347 -8.896 -2.208 1.00 0.00 N ATOM 502 CA LYS A 31 9.405 -8.076 -2.777 1.00 0.00 C ATOM 503 C LYS A 31 8.818 -6.930 -3.596 1.00 0.00 C ATOM 504 O LYS A 31 9.349 -5.820 -3.579 1.00 0.00 O ATOM 505 CB LYS A 31 10.343 -8.920 -3.645 1.00 0.00 C ATOM 506 CG LYS A 31 11.451 -8.113 -4.305 1.00 0.00 C ATOM 507 CD LYS A 31 11.875 -8.729 -5.628 1.00 0.00 C ATOM 508 CE LYS A 31 12.199 -7.663 -6.661 1.00 0.00 C ATOM 509 NZ LYS A 31 12.781 -8.248 -7.901 1.00 0.00 N ATOM 0 H LYS A 31 8.197 -9.784 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 31 9.982 -7.655 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.790 -9.700 -3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.759 -9.419 -4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.109 -7.091 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.310 -8.057 -3.636 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.748 -9.363 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.078 -9.371 -6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.292 -7.112 -6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.900 -6.946 -6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.988 -7.488 -8.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.660 -8.752 -7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.102 -8.913 -8.323 1.00 0.00 H new ATOM 523 N LEU A 32 7.714 -7.185 -4.307 1.00 0.00 N ATOM 524 CA LEU A 32 7.093 -6.124 -5.107 1.00 0.00 C ATOM 525 C LEU A 32 6.665 -4.977 -4.201 1.00 0.00 C ATOM 526 O LEU A 32 6.696 -3.812 -4.596 1.00 0.00 O ATOM 527 CB LEU A 32 5.882 -6.614 -5.917 1.00 0.00 C ATOM 528 CG LEU A 32 5.692 -8.122 -5.991 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.420 -8.467 -6.749 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.897 -8.787 -6.640 1.00 0.00 C ATOM 0 H LEU A 32 7.243 -8.089 -4.346 1.00 0.00 H new ATOM 0 HA LEU A 32 7.845 -5.787 -5.821 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.981 -6.175 -5.487 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.970 -6.229 -6.933 1.00 0.00 H new ATOM 0 HG LEU A 32 5.599 -8.502 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.303 -9.550 -6.790 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.562 -8.029 -6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.481 -8.070 -7.762 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.739 -9.865 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.026 -8.399 -7.651 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.790 -8.574 -6.053 1.00 0.00 H new ATOM 542 N ILE A 33 6.276 -5.320 -2.977 1.00 0.00 N ATOM 543 CA ILE A 33 5.852 -4.320 -2.003 1.00 0.00 C ATOM 544 C ILE A 33 7.027 -3.853 -1.155 1.00 0.00 C ATOM 545 O ILE A 33 7.208 -2.655 -0.933 1.00 0.00 O ATOM 546 CB ILE A 33 4.751 -4.850 -1.065 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.040 -6.291 -0.655 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.386 -4.739 -1.723 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.065 -6.822 0.358 1.00 0.00 C ATOM 0 H ILE A 33 6.246 -6.281 -2.636 1.00 0.00 H new ATOM 0 HA ILE A 33 5.451 -3.486 -2.578 1.00 0.00 H new ATOM 0 HB ILE A 33 4.744 -4.236 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.017 -6.926 -1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.049 -6.351 -0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.623 -5.119 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.178 -3.695 -1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.377 -5.324 -2.643 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.324 -7.851 0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.105 -6.208 1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.057 -6.793 -0.057 1.00 0.00 H new ATOM 561 N ALA A 34 7.822 -4.805 -0.684 1.00 0.00 N ATOM 562 CA ALA A 34 8.978 -4.493 0.143 1.00 0.00 C ATOM 563 C ALA A 34 9.952 -3.589 -0.604 1.00 0.00 C ATOM 564 O ALA A 34 10.677 -2.801 0.004 1.00 0.00 O ATOM 565 CB ALA A 34 9.676 -5.770 0.584 1.00 0.00 C ATOM 0 H ALA A 34 7.686 -5.800 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 34 8.628 -3.962 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.538 -5.519 1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.983 -6.383 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.008 -6.325 -0.294 1.00 0.00 H new ATOM 571 N ASN A 35 9.965 -3.711 -1.928 1.00 0.00 N ATOM 572 CA ASN A 35 10.849 -2.909 -2.762 1.00 0.00 C ATOM 573 C ASN A 35 10.195 -1.577 -3.140 1.00 0.00 C ATOM 574 O ASN A 35 10.870 -0.658 -3.606 1.00 0.00 O ATOM 575 CB ASN A 35 11.241 -3.696 -4.018 1.00 0.00 C ATOM 576 CG ASN A 35 12.005 -2.856 -5.025 1.00 0.00 C ATOM 577 OD1 ASN A 35 12.733 -1.934 -4.656 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.843 -3.172 -6.304 1.00 0.00 N ATOM 0 H ASN A 35 9.372 -4.359 -2.446 1.00 0.00 H new ATOM 0 HA ASN A 35 11.750 -2.684 -2.191 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.851 -4.552 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.341 -4.090 -4.489 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.332 -2.643 -7.026 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.230 -3.944 -6.565 1.00 0.00 H new ATOM 585 N ALA A 36 8.884 -1.473 -2.932 1.00 0.00 N ATOM 586 CA ALA A 36 8.156 -0.246 -3.246 1.00 0.00 C ATOM 587 C ALA A 36 8.329 0.136 -4.721 1.00 0.00 C ATOM 588 O ALA A 36 8.296 -0.732 -5.592 1.00 0.00 O ATOM 589 CB ALA A 36 8.619 0.876 -2.325 1.00 0.00 C ATOM 0 H ALA A 36 8.306 -2.221 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 36 7.092 -0.415 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.074 1.790 -2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.428 0.598 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.687 1.044 -2.465 1.00 0.00 H new ATOM 595 N LYS A 37 8.502 1.439 -4.994 1.00 0.00 N ATOM 596 CA LYS A 37 8.675 1.951 -6.361 1.00 0.00 C ATOM 597 C LYS A 37 7.343 2.427 -6.932 1.00 0.00 C ATOM 598 O LYS A 37 7.303 3.313 -7.784 1.00 0.00 O ATOM 599 CB LYS A 37 9.293 0.897 -7.287 1.00 0.00 C ATOM 600 CG LYS A 37 9.956 1.487 -8.521 1.00 0.00 C ATOM 601 CD LYS A 37 9.757 0.599 -9.740 1.00 0.00 C ATOM 602 CE LYS A 37 10.945 -0.324 -9.960 1.00 0.00 C ATOM 603 NZ LYS A 37 11.737 0.069 -11.158 1.00 0.00 N ATOM 0 H LYS A 37 8.526 2.164 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 37 9.361 2.796 -6.305 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.031 0.322 -6.728 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.516 0.200 -7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.543 2.476 -8.719 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.022 1.618 -8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.852 0.005 -9.614 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.610 1.220 -10.623 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.586 -0.307 -9.079 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.592 -1.349 -10.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.538 -0.584 -11.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.132 0.028 -12.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.095 1.038 -11.035 1.00 0.00 H new ATOM 617 N THR A 38 6.253 1.838 -6.448 1.00 0.00 N ATOM 618 CA THR A 38 4.919 2.206 -6.901 1.00 0.00 C ATOM 619 C THR A 38 3.939 2.180 -5.735 1.00 0.00 C ATOM 620 O THR A 38 3.232 1.195 -5.531 1.00 0.00 O ATOM 621 CB THR A 38 4.450 1.254 -8.001 1.00 0.00 C ATOM 622 OG1 THR A 38 4.953 -0.053 -7.785 1.00 0.00 O ATOM 623 CG2 THR A 38 4.877 1.684 -9.389 1.00 0.00 C ATOM 0 H THR A 38 6.270 1.103 -5.741 1.00 0.00 H new ATOM 0 HA THR A 38 4.958 3.217 -7.305 1.00 0.00 H new ATOM 0 HB THR A 38 3.361 1.272 -7.950 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.640 -0.646 -8.499 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.511 0.964 -10.121 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.463 2.668 -9.609 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.965 1.730 -9.437 1.00 0.00 H new ATOM 631 N VAL A 39 3.908 3.270 -4.968 1.00 0.00 N ATOM 632 CA VAL A 39 3.018 3.376 -3.809 1.00 0.00 C ATOM 633 C VAL A 39 1.630 2.815 -4.111 1.00 0.00 C ATOM 634 O VAL A 39 1.086 2.032 -3.331 1.00 0.00 O ATOM 635 CB VAL A 39 2.881 4.836 -3.331 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.225 5.694 -4.397 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.100 4.897 -2.025 1.00 0.00 C ATOM 0 H VAL A 39 4.489 4.093 -5.128 1.00 0.00 H new ATOM 0 HA VAL A 39 3.474 2.784 -3.016 1.00 0.00 H new ATOM 0 HB VAL A 39 3.880 5.234 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.139 6.719 -4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.832 5.677 -5.302 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.232 5.303 -4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.012 5.934 -1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.105 4.479 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.623 4.322 -1.261 1.00 0.00 H new ATOM 647 N GLU A 40 1.065 3.203 -5.251 1.00 0.00 N ATOM 648 CA GLU A 40 -0.251 2.713 -5.641 1.00 0.00 C ATOM 649 C GLU A 40 -0.217 1.197 -5.770 1.00 0.00 C ATOM 650 O GLU A 40 -1.119 0.504 -5.299 1.00 0.00 O ATOM 651 CB GLU A 40 -0.707 3.360 -6.955 1.00 0.00 C ATOM 652 CG GLU A 40 -1.834 4.356 -6.774 1.00 0.00 C ATOM 653 CD GLU A 40 -3.180 3.692 -6.568 1.00 0.00 C ATOM 654 OE1 GLU A 40 -3.300 2.882 -5.625 1.00 0.00 O ATOM 655 OE2 GLU A 40 -4.113 3.978 -7.345 1.00 0.00 O ATOM 0 H GLU A 40 1.494 3.849 -5.914 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.971 2.986 -4.869 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.142 3.863 -7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.029 2.579 -7.644 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.614 4.994 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.884 5.003 -7.649 1.00 0.00 H new ATOM 662 N GLY A 41 0.844 0.686 -6.388 1.00 0.00 N ATOM 663 CA GLY A 41 0.986 -0.747 -6.540 1.00 0.00 C ATOM 664 C GLY A 41 1.240 -1.436 -5.215 1.00 0.00 C ATOM 665 O GLY A 41 0.599 -2.434 -4.903 1.00 0.00 O ATOM 0 H GLY A 41 1.604 1.238 -6.784 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.082 -1.155 -6.993 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.809 -0.959 -7.223 1.00 0.00 H new ATOM 669 N VAL A 42 2.168 -0.894 -4.423 1.00 0.00 N ATOM 670 CA VAL A 42 2.486 -1.461 -3.114 1.00 0.00 C ATOM 671 C VAL A 42 1.208 -1.832 -2.367 1.00 0.00 C ATOM 672 O VAL A 42 1.119 -2.892 -1.743 1.00 0.00 O ATOM 673 CB VAL A 42 3.301 -0.470 -2.262 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.791 -1.137 -0.988 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.470 0.085 -3.062 1.00 0.00 C ATOM 0 H VAL A 42 2.710 -0.065 -4.666 1.00 0.00 H new ATOM 0 HA VAL A 42 3.084 -2.357 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 42 2.651 0.360 -1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.365 -0.421 -0.400 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.936 -1.483 -0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.424 -1.987 -1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.035 0.783 -2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.120 -0.733 -3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.094 0.603 -3.944 1.00 0.00 H new ATOM 685 N TRP A 43 0.217 -0.952 -2.453 1.00 0.00 N ATOM 686 CA TRP A 43 -1.067 -1.178 -1.801 1.00 0.00 C ATOM 687 C TRP A 43 -1.918 -2.167 -2.592 1.00 0.00 C ATOM 688 O TRP A 43 -2.706 -2.917 -2.015 1.00 0.00 O ATOM 689 CB TRP A 43 -1.817 0.145 -1.635 1.00 0.00 C ATOM 690 CG TRP A 43 -3.105 0.006 -0.881 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.350 -0.180 -1.409 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.273 0.046 0.541 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.282 -0.259 -0.405 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.647 -0.124 0.803 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.398 0.207 1.619 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -5.162 -0.136 2.096 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.911 0.194 2.902 1.00 0.00 C ATOM 698 CH2 TRP A 43 -4.283 0.022 3.131 1.00 0.00 C ATOM 0 H TRP A 43 0.279 -0.074 -2.969 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.875 -1.605 -0.817 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.175 0.856 -1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.024 0.563 -2.620 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.570 -0.254 -2.464 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.284 -0.396 -0.536 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.339 0.339 1.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.219 -0.266 2.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.244 0.318 3.742 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.653 0.014 4.146 1.00 0.00 H new ATOM 709 N THR A 44 -1.763 -2.168 -3.916 1.00 0.00 N ATOM 710 CA THR A 44 -2.534 -3.075 -4.765 1.00 0.00 C ATOM 711 C THR A 44 -1.948 -4.483 -4.738 1.00 0.00 C ATOM 712 O THR A 44 -2.678 -5.466 -4.616 1.00 0.00 O ATOM 713 CB THR A 44 -2.582 -2.557 -6.204 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.673 -1.145 -6.228 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.752 -3.103 -6.996 1.00 0.00 C ATOM 0 H THR A 44 -1.118 -1.558 -4.419 1.00 0.00 H new ATOM 0 HA THR A 44 -3.549 -3.116 -4.370 1.00 0.00 H new ATOM 0 HB THR A 44 -1.656 -2.901 -6.665 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.800 -0.757 -6.009 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.728 -2.697 -8.007 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.686 -4.190 -7.040 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.685 -2.815 -6.512 1.00 0.00 H new ATOM 723 N LEU A 45 -0.628 -4.570 -4.844 1.00 0.00 N ATOM 724 CA LEU A 45 0.060 -5.853 -4.821 1.00 0.00 C ATOM 725 C LEU A 45 -0.204 -6.563 -3.504 1.00 0.00 C ATOM 726 O LEU A 45 -0.320 -7.786 -3.456 1.00 0.00 O ATOM 727 CB LEU A 45 1.565 -5.657 -5.016 1.00 0.00 C ATOM 728 CG LEU A 45 2.018 -5.486 -6.468 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.494 -6.624 -7.333 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.568 -4.140 -7.016 1.00 0.00 C ATOM 0 H LEU A 45 -0.011 -3.764 -4.947 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.321 -6.465 -5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.877 -4.780 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.085 -6.514 -4.589 1.00 0.00 H new ATOM 0 HG LEU A 45 3.107 -5.516 -6.492 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.828 -6.483 -8.361 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.874 -7.573 -6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.404 -6.632 -7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.900 -4.038 -8.049 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.481 -4.076 -6.976 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.000 -3.340 -6.416 1.00 0.00 H new ATOM 741 N LYS A 46 -0.305 -5.778 -2.438 1.00 0.00 N ATOM 742 CA LYS A 46 -0.566 -6.317 -1.112 1.00 0.00 C ATOM 743 C LYS A 46 -1.979 -6.888 -1.037 1.00 0.00 C ATOM 744 O LYS A 46 -2.170 -8.077 -0.780 1.00 0.00 O ATOM 745 CB LYS A 46 -0.380 -5.214 -0.064 1.00 0.00 C ATOM 746 CG LYS A 46 -0.975 -5.540 1.298 1.00 0.00 C ATOM 747 CD LYS A 46 -0.985 -4.321 2.211 1.00 0.00 C ATOM 748 CE LYS A 46 -2.393 -3.785 2.410 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.750 -2.769 1.380 1.00 0.00 N ATOM 0 H LYS A 46 -0.209 -4.763 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 46 0.139 -7.124 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.686 -5.018 0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.834 -4.295 -0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.993 -5.910 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.401 -6.340 1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.555 -4.585 3.177 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.355 -3.541 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.105 -4.609 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.476 -3.341 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.689 -1.817 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.090 -2.840 0.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.720 -2.940 1.046 1.00 0.00 H new ATOM 763 N ASP A 47 -2.967 -6.034 -1.265 1.00 0.00 N ATOM 764 CA ASP A 47 -4.361 -6.458 -1.228 1.00 0.00 C ATOM 765 C ASP A 47 -4.609 -7.555 -2.260 1.00 0.00 C ATOM 766 O ASP A 47 -5.471 -8.416 -2.075 1.00 0.00 O ATOM 767 CB ASP A 47 -5.286 -5.267 -1.490 1.00 0.00 C ATOM 768 CG ASP A 47 -6.187 -4.965 -0.308 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.718 -4.307 0.642 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.363 -5.386 -0.335 1.00 0.00 O ATOM 0 H ASP A 47 -2.831 -5.046 -1.477 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.576 -6.856 -0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.685 -4.387 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.899 -5.472 -2.368 1.00 0.00 H new ATOM 775 N GLU A 48 -3.843 -7.516 -3.346 1.00 0.00 N ATOM 776 CA GLU A 48 -3.970 -8.503 -4.410 1.00 0.00 C ATOM 777 C GLU A 48 -3.289 -9.813 -4.024 1.00 0.00 C ATOM 778 O GLU A 48 -3.907 -10.880 -4.066 1.00 0.00 O ATOM 779 CB GLU A 48 -3.367 -7.963 -5.708 1.00 0.00 C ATOM 780 CG GLU A 48 -3.547 -8.895 -6.894 1.00 0.00 C ATOM 781 CD GLU A 48 -3.906 -8.156 -8.168 1.00 0.00 C ATOM 782 OE1 GLU A 48 -3.107 -7.301 -8.604 1.00 0.00 O ATOM 783 OE2 GLU A 48 -4.988 -8.429 -8.729 1.00 0.00 O ATOM 0 H GLU A 48 -3.126 -6.809 -3.511 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.031 -8.700 -4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.825 -7.001 -5.939 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.303 -7.782 -5.557 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.627 -9.458 -7.052 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.329 -9.620 -6.666 1.00 0.00 H new ATOM 790 N ILE A 49 -2.013 -9.733 -3.652 1.00 0.00 N ATOM 791 CA ILE A 49 -1.271 -10.926 -3.270 1.00 0.00 C ATOM 792 C ILE A 49 -1.972 -11.668 -2.139 1.00 0.00 C ATOM 793 O ILE A 49 -1.807 -12.873 -1.986 1.00 0.00 O ATOM 794 CB ILE A 49 0.190 -10.628 -2.874 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.930 -11.942 -2.620 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.272 -9.726 -1.656 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.944 -12.868 -3.816 1.00 0.00 C ATOM 0 H ILE A 49 -1.479 -8.865 -3.608 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.244 -11.559 -4.157 1.00 0.00 H new ATOM 0 HB ILE A 49 0.664 -10.097 -3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.957 -11.721 -2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.464 -12.455 -1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.318 -9.541 -1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.224 -8.779 -1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.219 -10.210 -0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.486 -13.780 -3.564 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.080 -13.119 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.436 -12.373 -4.653 1.00 0.00 H new ATOM 809 N LEU A 50 -2.777 -10.958 -1.361 1.00 0.00 N ATOM 810 CA LEU A 50 -3.511 -11.593 -0.277 1.00 0.00 C ATOM 811 C LEU A 50 -4.755 -12.267 -0.839 1.00 0.00 C ATOM 812 O LEU A 50 -5.149 -13.341 -0.388 1.00 0.00 O ATOM 813 CB LEU A 50 -3.888 -10.578 0.801 1.00 0.00 C ATOM 814 CG LEU A 50 -3.799 -11.107 2.231 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.377 -10.981 2.747 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.768 -10.361 3.137 1.00 0.00 C ATOM 0 H LEU A 50 -2.937 -9.955 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.873 -12.344 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.236 -9.709 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.906 -10.234 0.618 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.076 -12.161 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.325 -11.361 3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.706 -11.558 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.077 -9.933 2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.691 -10.751 4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.522 -9.299 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.786 -10.498 2.772 1.00 0.00 H new ATOM 828 N THR A 51 -5.353 -11.637 -1.849 1.00 0.00 N ATOM 829 CA THR A 51 -6.538 -12.190 -2.496 1.00 0.00 C ATOM 830 C THR A 51 -6.254 -13.607 -2.999 1.00 0.00 C ATOM 831 O THR A 51 -7.161 -14.434 -3.092 1.00 0.00 O ATOM 832 CB THR A 51 -6.981 -11.291 -3.655 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.593 -10.111 -3.167 1.00 0.00 O ATOM 834 CG2 THR A 51 -7.961 -11.955 -4.602 1.00 0.00 C ATOM 0 H THR A 51 -5.037 -10.747 -2.234 1.00 0.00 H new ATOM 0 HA THR A 51 -7.345 -12.235 -1.765 1.00 0.00 H new ATOM 0 HB THR A 51 -6.067 -11.069 -4.206 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.909 -9.519 -2.791 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.229 -11.258 -5.396 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.502 -12.842 -5.038 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.858 -12.243 -4.054 1.00 0.00 H new ATOM 842 N PHE A 52 -4.986 -13.887 -3.303 1.00 0.00 N ATOM 843 CA PHE A 52 -4.592 -15.215 -3.769 1.00 0.00 C ATOM 844 C PHE A 52 -4.494 -16.184 -2.588 1.00 0.00 C ATOM 845 O PHE A 52 -4.160 -17.357 -2.759 1.00 0.00 O ATOM 846 CB PHE A 52 -3.263 -15.133 -4.544 1.00 0.00 C ATOM 847 CG PHE A 52 -2.141 -15.976 -3.988 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.971 -17.289 -4.396 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.255 -15.449 -3.063 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.935 -18.056 -3.893 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.220 -16.207 -2.554 1.00 0.00 C ATOM 852 CZ PHE A 52 -0.059 -17.515 -2.972 1.00 0.00 C ATOM 0 H PHE A 52 -4.220 -13.217 -3.235 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.353 -15.596 -4.450 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.444 -15.433 -5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.938 -14.093 -4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.654 -17.718 -5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.376 -14.427 -2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.811 -19.078 -4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.461 -15.780 -1.832 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.750 -18.113 -2.579 1.00 0.00 H new