USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 369 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+ -162:sc= 1.15 (180deg=0.923) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 1.79 (180deg=1.79) 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= -0.004 K(o=-0.004,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.414 USER MOD Single : A 44 THR OG1 : rot 75:sc= 0.0677 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 1.981 12.024 2.505 1.00 0.00 N ATOM 146 CA LEU A 9 2.608 11.057 1.612 1.00 0.00 C ATOM 147 C LEU A 9 3.522 10.111 2.379 1.00 0.00 C ATOM 148 O LEU A 9 3.584 8.918 2.086 1.00 0.00 O ATOM 149 CB LEU A 9 3.392 11.782 0.511 1.00 0.00 C ATOM 150 CG LEU A 9 4.067 10.867 -0.519 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.025 10.005 -1.215 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.827 11.715 -1.529 1.00 0.00 C ATOM 0 HA LEU A 9 1.820 10.462 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.713 12.455 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.157 12.402 0.979 1.00 0.00 H new ATOM 0 HG LEU A 9 4.771 10.207 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.515 9.359 -1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.508 9.392 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.304 10.645 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.307 11.066 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.133 12.385 -2.037 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.586 12.303 -1.013 1.00 0.00 H new ATOM 164 N LYS A 10 4.232 10.652 3.364 1.00 0.00 N ATOM 165 CA LYS A 10 5.152 9.858 4.171 1.00 0.00 C ATOM 166 C LYS A 10 4.430 8.701 4.850 1.00 0.00 C ATOM 167 O LYS A 10 4.797 7.540 4.678 1.00 0.00 O ATOM 168 CB LYS A 10 5.840 10.735 5.218 1.00 0.00 C ATOM 169 CG LYS A 10 6.837 9.998 6.100 1.00 0.00 C ATOM 170 CD LYS A 10 7.513 10.943 7.082 1.00 0.00 C ATOM 171 CE LYS A 10 8.607 10.236 7.869 1.00 0.00 C ATOM 172 NZ LYS A 10 8.048 9.337 8.915 1.00 0.00 N ATOM 0 H LYS A 10 4.188 11.638 3.623 1.00 0.00 H new ATOM 0 HA LYS A 10 5.908 9.444 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.356 11.549 4.709 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.078 11.188 5.852 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.325 9.207 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.591 9.518 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.940 11.788 6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.771 11.347 7.770 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.228 9.656 7.186 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.255 10.978 8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.786 9.116 9.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.252 9.809 9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.714 8.456 8.474 1.00 0.00 H new ATOM 186 N GLN A 11 3.399 9.027 5.624 1.00 0.00 N ATOM 187 CA GLN A 11 2.629 8.016 6.338 1.00 0.00 C ATOM 188 C GLN A 11 1.876 7.110 5.372 1.00 0.00 C ATOM 189 O GLN A 11 1.713 5.917 5.624 1.00 0.00 O ATOM 190 CB GLN A 11 1.640 8.677 7.303 1.00 0.00 C ATOM 191 CG GLN A 11 2.292 9.364 8.490 1.00 0.00 C ATOM 192 CD GLN A 11 1.284 10.064 9.380 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.084 10.082 9.087 1.00 0.00 O ATOM 194 NE2 GLN A 11 1.764 10.650 10.471 1.00 0.00 N ATOM 0 H GLN A 11 3.078 9.984 5.772 1.00 0.00 H new ATOM 0 HA GLN A 11 3.332 7.406 6.906 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.048 9.409 6.754 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.948 7.920 7.671 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.840 8.627 9.077 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.021 10.090 8.130 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.763 10.610 10.674 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.134 11.140 11.106 1.00 0.00 H new ATOM 203 N ALA A 12 1.420 7.684 4.264 1.00 0.00 N ATOM 204 CA ALA A 12 0.695 6.927 3.250 1.00 0.00 C ATOM 205 C ALA A 12 1.569 5.837 2.647 1.00 0.00 C ATOM 206 O ALA A 12 1.114 4.715 2.423 1.00 0.00 O ATOM 207 CB ALA A 12 0.176 7.858 2.165 1.00 0.00 C ATOM 0 H ALA A 12 1.540 8.673 4.045 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.155 6.444 3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.363 7.278 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.496 8.593 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.015 8.370 1.694 1.00 0.00 H new ATOM 213 N LYS A 13 2.828 6.171 2.386 1.00 0.00 N ATOM 214 CA LYS A 13 3.793 5.198 1.887 1.00 0.00 C ATOM 215 C LYS A 13 4.104 4.141 2.938 1.00 0.00 C ATOM 216 O LYS A 13 4.207 2.954 2.628 1.00 0.00 O ATOM 217 CB LYS A 13 5.081 5.896 1.446 1.00 0.00 C ATOM 218 CG LYS A 13 4.957 6.683 0.148 1.00 0.00 C ATOM 219 CD LYS A 13 6.278 7.334 -0.233 1.00 0.00 C ATOM 220 CE LYS A 13 6.182 8.038 -1.578 1.00 0.00 C ATOM 221 NZ LYS A 13 7.487 8.620 -1.996 1.00 0.00 N ATOM 0 H LYS A 13 3.205 7.110 2.512 1.00 0.00 H new ATOM 0 HA LYS A 13 3.348 4.701 1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.403 6.573 2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.864 5.147 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.632 6.019 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.190 7.449 0.257 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.567 8.051 0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.061 6.577 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.841 7.331 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.434 8.829 -1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.370 9.120 -2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.817 9.289 -1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.187 7.859 -2.109 1.00 0.00 H new ATOM 235 N GLU A 14 4.252 4.579 4.183 1.00 0.00 N ATOM 236 CA GLU A 14 4.590 3.676 5.278 1.00 0.00 C ATOM 237 C GLU A 14 3.526 2.600 5.451 1.00 0.00 C ATOM 238 O GLU A 14 3.840 1.439 5.714 1.00 0.00 O ATOM 239 CB GLU A 14 4.765 4.457 6.581 1.00 0.00 C ATOM 240 CG GLU A 14 6.026 5.307 6.640 1.00 0.00 C ATOM 241 CD GLU A 14 6.019 6.215 7.839 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.046 6.214 8.554 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.027 6.825 8.103 1.00 0.00 O ATOM 0 H GLU A 14 4.143 5.555 4.460 1.00 0.00 H new ATOM 0 HA GLU A 14 5.532 3.187 5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.899 5.103 6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.776 3.753 7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.902 4.659 6.677 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.108 5.903 5.731 1.00 0.00 H new ATOM 250 N GLU A 15 2.264 2.992 5.304 1.00 0.00 N ATOM 251 CA GLU A 15 1.150 2.068 5.472 1.00 0.00 C ATOM 252 C GLU A 15 1.015 1.143 4.270 1.00 0.00 C ATOM 253 O GLU A 15 0.940 -0.078 4.418 1.00 0.00 O ATOM 254 CB GLU A 15 -0.155 2.836 5.692 1.00 0.00 C ATOM 255 CG GLU A 15 -0.254 3.533 7.042 1.00 0.00 C ATOM 256 CD GLU A 15 -0.156 2.548 8.173 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.904 1.600 8.176 1.00 0.00 O ATOM 258 OE2 GLU A 15 0.739 2.681 8.975 1.00 0.00 O ATOM 0 H GLU A 15 1.988 3.945 5.068 1.00 0.00 H new ATOM 0 HA GLU A 15 1.355 1.457 6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.261 3.581 4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.991 2.144 5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.542 4.273 7.131 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.199 4.072 7.107 1.00 0.00 H new ATOM 265 N ALA A 16 0.987 1.730 3.078 1.00 0.00 N ATOM 266 CA ALA A 16 0.836 0.960 1.848 1.00 0.00 C ATOM 267 C ALA A 16 2.017 0.022 1.637 1.00 0.00 C ATOM 268 O ALA A 16 1.859 -1.082 1.115 1.00 0.00 O ATOM 269 CB ALA A 16 0.676 1.893 0.657 1.00 0.00 C ATOM 0 H ALA A 16 1.067 2.737 2.937 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.063 0.350 1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.564 1.305 -0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.208 2.515 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.557 2.529 0.572 1.00 0.00 H new ATOM 275 N ILE A 17 3.201 0.467 2.046 1.00 0.00 N ATOM 276 CA ILE A 17 4.388 -0.377 2.014 1.00 0.00 C ATOM 277 C ILE A 17 4.270 -1.533 2.998 1.00 0.00 C ATOM 278 O ILE A 17 4.481 -2.690 2.639 1.00 0.00 O ATOM 279 CB ILE A 17 5.663 0.428 2.333 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.041 1.320 1.148 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.808 -0.507 2.687 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.109 2.340 1.470 1.00 0.00 C ATOM 0 H ILE A 17 3.363 1.408 2.404 1.00 0.00 H new ATOM 0 HA ILE A 17 4.463 -0.773 1.001 1.00 0.00 H new ATOM 0 HB ILE A 17 5.464 1.066 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.387 0.691 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.149 1.839 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.700 0.078 2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.536 -1.100 3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.009 -1.170 1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.324 2.935 0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.759 2.994 2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.016 1.828 1.792 1.00 0.00 H new ATOM 294 N LYS A 18 3.931 -1.212 4.243 1.00 0.00 N ATOM 295 CA LYS A 18 3.744 -2.227 5.272 1.00 0.00 C ATOM 296 C LYS A 18 2.819 -3.337 4.790 1.00 0.00 C ATOM 297 O LYS A 18 3.023 -4.510 5.105 1.00 0.00 O ATOM 298 CB LYS A 18 3.189 -1.598 6.551 1.00 0.00 C ATOM 299 CG LYS A 18 2.961 -2.583 7.690 1.00 0.00 C ATOM 300 CD LYS A 18 2.479 -1.875 8.946 1.00 0.00 C ATOM 301 CE LYS A 18 2.251 -2.858 10.083 1.00 0.00 C ATOM 302 NZ LYS A 18 1.770 -2.180 11.318 1.00 0.00 N ATOM 0 H LYS A 18 3.780 -0.255 4.563 1.00 0.00 H new ATOM 0 HA LYS A 18 4.718 -2.666 5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.878 -0.824 6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.245 -1.105 6.319 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.227 -3.329 7.386 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.888 -3.116 7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.213 -1.129 9.250 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.553 -1.342 8.732 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.523 -3.608 9.774 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.180 -3.386 10.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.627 -2.886 12.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.476 -1.483 11.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.870 -1.697 11.121 1.00 0.00 H new ATOM 316 N GLU A 19 1.801 -2.961 4.024 1.00 0.00 N ATOM 317 CA GLU A 19 0.890 -3.931 3.428 1.00 0.00 C ATOM 318 C GLU A 19 1.647 -4.957 2.596 1.00 0.00 C ATOM 319 O GLU A 19 1.473 -6.164 2.772 1.00 0.00 O ATOM 320 CB GLU A 19 -0.157 -3.223 2.565 1.00 0.00 C ATOM 321 CG GLU A 19 -1.246 -4.138 2.021 1.00 0.00 C ATOM 322 CD GLU A 19 -2.119 -4.665 3.125 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.543 -3.886 3.946 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.458 -5.824 3.087 1.00 0.00 O ATOM 0 H GLU A 19 1.586 -1.989 3.801 1.00 0.00 H new ATOM 0 HA GLU A 19 0.384 -4.455 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.623 -2.434 3.155 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.346 -2.740 1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.856 -3.592 1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.790 -4.971 1.486 1.00 0.00 H new ATOM 331 N LEU A 20 2.488 -4.472 1.689 1.00 0.00 N ATOM 332 CA LEU A 20 3.250 -5.347 0.807 1.00 0.00 C ATOM 333 C LEU A 20 4.313 -6.118 1.579 1.00 0.00 C ATOM 334 O LEU A 20 4.618 -7.266 1.257 1.00 0.00 O ATOM 335 CB LEU A 20 3.896 -4.531 -0.319 1.00 0.00 C ATOM 336 CG LEU A 20 2.927 -4.007 -1.386 1.00 0.00 C ATOM 337 CD1 LEU A 20 3.663 -3.096 -2.360 1.00 0.00 C ATOM 338 CD2 LEU A 20 2.293 -5.181 -2.118 1.00 0.00 C ATOM 0 H LEU A 20 2.659 -3.477 1.546 1.00 0.00 H new ATOM 0 HA LEU A 20 2.561 -6.071 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.418 -3.682 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.649 -5.149 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 20 2.139 -3.426 -0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.966 -2.730 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.088 -2.251 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.463 -3.654 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.604 -4.808 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.072 -5.775 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.748 -5.802 -1.407 1.00 0.00 H new ATOM 350 N VAL A 21 4.874 -5.480 2.600 1.00 0.00 N ATOM 351 CA VAL A 21 5.868 -6.122 3.453 1.00 0.00 C ATOM 352 C VAL A 21 5.271 -7.311 4.195 1.00 0.00 C ATOM 353 O VAL A 21 5.923 -8.343 4.359 1.00 0.00 O ATOM 354 CB VAL A 21 6.456 -5.134 4.477 1.00 0.00 C ATOM 355 CG1 VAL A 21 7.319 -5.869 5.491 1.00 0.00 C ATOM 356 CG2 VAL A 21 7.267 -4.055 3.774 1.00 0.00 C ATOM 0 H VAL A 21 4.657 -4.517 2.858 1.00 0.00 H new ATOM 0 HA VAL A 21 6.666 -6.470 2.798 1.00 0.00 H new ATOM 0 HB VAL A 21 5.631 -4.656 5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.727 -5.155 6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.713 -6.606 6.018 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.137 -6.373 4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.675 -3.366 4.514 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.084 -4.517 3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.624 -3.508 3.084 1.00 0.00 H new ATOM 366 N ASP A 22 4.030 -7.161 4.642 1.00 0.00 N ATOM 367 CA ASP A 22 3.295 -8.264 5.250 1.00 0.00 C ATOM 368 C ASP A 22 2.912 -9.310 4.212 1.00 0.00 C ATOM 369 O ASP A 22 2.909 -10.508 4.495 1.00 0.00 O ATOM 370 CB ASP A 22 2.043 -7.747 5.964 1.00 0.00 C ATOM 371 CG ASP A 22 2.320 -7.002 7.262 1.00 0.00 C ATOM 372 OD1 ASP A 22 3.424 -7.083 7.747 1.00 0.00 O ATOM 373 OD2 ASP A 22 1.483 -6.236 7.674 1.00 0.00 O ATOM 0 H ASP A 22 3.510 -6.285 4.595 1.00 0.00 H new ATOM 0 HA ASP A 22 3.950 -8.736 5.983 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.502 -7.085 5.288 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.387 -8.591 6.177 1.00 0.00 H new ATOM 378 N ALA A 23 2.590 -8.850 3.007 1.00 0.00 N ATOM 379 CA ALA A 23 2.261 -9.748 1.906 1.00 0.00 C ATOM 380 C ALA A 23 3.465 -10.591 1.505 1.00 0.00 C ATOM 381 O ALA A 23 3.317 -11.724 1.047 1.00 0.00 O ATOM 382 CB ALA A 23 1.743 -8.958 0.714 1.00 0.00 C ATOM 0 H ALA A 23 2.550 -7.859 2.768 1.00 0.00 H new ATOM 0 HA ALA A 23 1.476 -10.424 2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.502 -9.643 -0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.847 -8.408 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.508 -8.256 0.383 1.00 0.00 H new ATOM 388 N GLY A 24 4.658 -10.031 1.680 1.00 0.00 N ATOM 389 CA GLY A 24 5.891 -10.747 1.377 1.00 0.00 C ATOM 390 C GLY A 24 6.463 -10.312 0.033 1.00 0.00 C ATOM 391 O GLY A 24 7.259 -11.029 -0.573 1.00 0.00 O ATOM 0 H GLY A 24 4.796 -9.083 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.623 -10.565 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.698 -11.820 1.363 1.00 0.00 H new ATOM 395 N ILE A 25 6.054 -9.136 -0.427 1.00 0.00 N ATOM 396 CA ILE A 25 6.546 -8.591 -1.686 1.00 0.00 C ATOM 397 C ILE A 25 7.549 -7.470 -1.448 1.00 0.00 C ATOM 398 O ILE A 25 7.190 -6.394 -0.972 1.00 0.00 O ATOM 399 CB ILE A 25 5.394 -8.059 -2.560 1.00 0.00 C ATOM 400 CG1 ILE A 25 4.410 -9.185 -2.889 1.00 0.00 C ATOM 401 CG2 ILE A 25 5.939 -7.436 -3.835 1.00 0.00 C ATOM 402 CD1 ILE A 25 3.147 -8.712 -3.571 1.00 0.00 C ATOM 0 H ILE A 25 5.381 -8.540 0.055 1.00 0.00 H new ATOM 0 HA ILE A 25 7.040 -9.409 -2.210 1.00 0.00 H new ATOM 0 HB ILE A 25 4.862 -7.289 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.907 -9.913 -3.530 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.142 -9.702 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.112 -7.065 -4.441 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.602 -6.609 -3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.494 -8.186 -4.398 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.500 -9.566 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.626 -8.007 -2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.403 -8.222 -4.510 1.00 0.00 H new ATOM 414 N ALA A 26 8.808 -7.730 -1.781 1.00 0.00 N ATOM 415 CA ALA A 26 9.881 -6.775 -1.530 1.00 0.00 C ATOM 416 C ALA A 26 10.126 -5.889 -2.745 1.00 0.00 C ATOM 417 O ALA A 26 10.765 -4.843 -2.644 1.00 0.00 O ATOM 418 CB ALA A 26 11.156 -7.503 -1.134 1.00 0.00 C ATOM 0 H ALA A 26 9.111 -8.596 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 26 9.574 -6.132 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.948 -6.777 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 26 10.978 -8.083 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 26 11.458 -8.172 -1.940 1.00 0.00 H new ATOM 424 N GLU A 27 9.616 -6.318 -3.895 1.00 0.00 N ATOM 425 CA GLU A 27 9.867 -5.621 -5.152 1.00 0.00 C ATOM 426 C GLU A 27 9.010 -4.368 -5.267 1.00 0.00 C ATOM 427 O GLU A 27 9.503 -3.297 -5.625 1.00 0.00 O ATOM 428 CB GLU A 27 9.604 -6.548 -6.340 1.00 0.00 C ATOM 429 CG GLU A 27 9.880 -5.922 -7.699 1.00 0.00 C ATOM 430 CD GLU A 27 9.633 -6.901 -8.814 1.00 0.00 C ATOM 431 OE1 GLU A 27 9.274 -8.019 -8.528 1.00 0.00 O ATOM 432 OE2 GLU A 27 9.695 -6.503 -9.952 1.00 0.00 O ATOM 0 H GLU A 27 9.026 -7.145 -3.983 1.00 0.00 H new ATOM 0 HA GLU A 27 10.915 -5.320 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.221 -7.440 -6.233 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.564 -6.874 -6.308 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.245 -5.047 -7.834 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.913 -5.576 -7.739 1.00 0.00 H new ATOM 439 N LYS A 28 7.724 -4.505 -4.961 1.00 0.00 N ATOM 440 CA LYS A 28 6.735 -3.505 -5.344 1.00 0.00 C ATOM 441 C LYS A 28 6.777 -2.303 -4.410 1.00 0.00 C ATOM 442 O LYS A 28 6.674 -1.158 -4.851 1.00 0.00 O ATOM 443 CB LYS A 28 5.333 -4.116 -5.353 1.00 0.00 C ATOM 444 CG LYS A 28 5.066 -5.062 -6.516 1.00 0.00 C ATOM 445 CD LYS A 28 5.028 -4.314 -7.840 1.00 0.00 C ATOM 446 CE LYS A 28 4.773 -5.261 -9.004 1.00 0.00 C ATOM 447 NZ LYS A 28 4.719 -4.541 -10.306 1.00 0.00 N ATOM 0 H LYS A 28 7.342 -5.300 -4.448 1.00 0.00 H new ATOM 0 HA LYS A 28 6.978 -3.163 -6.350 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.179 -4.656 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.599 -3.311 -5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.841 -5.827 -6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.118 -5.576 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.247 -3.555 -7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.973 -3.793 -7.993 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.560 -6.014 -9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.833 -5.790 -8.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.544 -5.222 -11.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.951 -3.840 -10.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.624 -4.057 -10.473 1.00 0.00 H new ATOM 461 N TYR A 29 6.928 -2.570 -3.117 1.00 0.00 N ATOM 462 CA TYR A 29 6.874 -1.519 -2.107 1.00 0.00 C ATOM 463 C TYR A 29 7.969 -0.484 -2.329 1.00 0.00 C ATOM 464 O TYR A 29 7.781 0.700 -2.053 1.00 0.00 O ATOM 465 CB TYR A 29 6.997 -2.120 -0.704 1.00 0.00 C ATOM 466 CG TYR A 29 8.424 -2.272 -0.225 1.00 0.00 C ATOM 467 CD1 TYR A 29 9.104 -1.202 0.337 1.00 0.00 C ATOM 468 CD2 TYR A 29 9.084 -3.486 -0.333 1.00 0.00 C ATOM 469 CE1 TYR A 29 10.407 -1.335 0.775 1.00 0.00 C ATOM 470 CE2 TYR A 29 10.386 -3.633 0.103 1.00 0.00 C ATOM 471 CZ TYR A 29 11.046 -2.554 0.657 1.00 0.00 C ATOM 472 OH TYR A 29 12.342 -2.693 1.094 1.00 0.00 O ATOM 0 H TYR A 29 7.089 -3.505 -2.744 1.00 0.00 H new ATOM 0 HA TYR A 29 5.910 -1.019 -2.197 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.453 -1.490 -0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.515 -3.098 -0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.606 -0.248 0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.571 -4.332 -0.766 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.923 -0.491 1.207 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.885 -4.586 0.011 1.00 0.00 H new ATOM 0 HH TYR A 29 12.642 -3.613 0.939 1.00 0.00 H new ATOM 482 N PHE A 30 9.113 -0.938 -2.830 1.00 0.00 N ATOM 483 CA PHE A 30 10.263 -0.063 -3.031 1.00 0.00 C ATOM 484 C PHE A 30 10.128 0.734 -4.321 1.00 0.00 C ATOM 485 O PHE A 30 10.496 1.907 -4.379 1.00 0.00 O ATOM 486 CB PHE A 30 11.557 -0.878 -3.047 1.00 0.00 C ATOM 487 CG PHE A 30 12.799 -0.041 -3.179 1.00 0.00 C ATOM 488 CD1 PHE A 30 13.310 0.642 -2.084 1.00 0.00 C ATOM 489 CD2 PHE A 30 13.455 0.067 -4.395 1.00 0.00 C ATOM 490 CE1 PHE A 30 14.452 1.412 -2.204 1.00 0.00 C ATOM 491 CE2 PHE A 30 14.596 0.836 -4.516 1.00 0.00 C ATOM 492 CZ PHE A 30 15.094 1.509 -3.418 1.00 0.00 C ATOM 0 H PHE A 30 9.269 -1.908 -3.105 1.00 0.00 H new ATOM 0 HA PHE A 30 10.299 0.641 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 30 11.619 -1.462 -2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.519 -1.587 -3.874 1.00 0.00 H new ATOM 0 HD1 PHE A 30 12.811 0.571 -1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 30 13.070 -0.456 -5.258 1.00 0.00 H new ATOM 0 HE1 PHE A 30 14.841 1.938 -1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 30 15.098 0.911 -5.469 1.00 0.00 H new ATOM 0 HZ PHE A 30 15.986 2.111 -3.511 1.00 0.00 H new ATOM 502 N LYS A 31 9.599 0.091 -5.356 1.00 0.00 N ATOM 503 CA LYS A 31 9.499 0.710 -6.673 1.00 0.00 C ATOM 504 C LYS A 31 8.168 1.430 -6.844 1.00 0.00 C ATOM 505 O LYS A 31 8.131 2.631 -7.112 1.00 0.00 O ATOM 506 CB LYS A 31 9.674 -0.340 -7.772 1.00 0.00 C ATOM 507 CG LYS A 31 11.003 -1.081 -7.730 1.00 0.00 C ATOM 508 CD LYS A 31 11.116 -2.081 -8.870 1.00 0.00 C ATOM 509 CE LYS A 31 12.397 -2.896 -8.767 1.00 0.00 C ATOM 510 NZ LYS A 31 12.480 -3.938 -9.827 1.00 0.00 N ATOM 0 H LYS A 31 9.232 -0.860 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 31 10.298 1.447 -6.757 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.865 -1.066 -7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.574 0.147 -8.742 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.823 -0.365 -7.789 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.102 -1.601 -6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.255 -2.750 -8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.094 -1.553 -9.823 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.257 -2.231 -8.844 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.447 -3.371 -7.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.367 -4.471 -9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.673 -4.588 -9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.458 -3.484 -10.762 1.00 0.00 H new ATOM 524 N LEU A 32 7.075 0.690 -6.685 1.00 0.00 N ATOM 525 CA LEU A 32 5.741 1.237 -6.901 1.00 0.00 C ATOM 526 C LEU A 32 5.460 2.391 -5.946 1.00 0.00 C ATOM 527 O LEU A 32 5.145 3.501 -6.375 1.00 0.00 O ATOM 528 CB LEU A 32 4.685 0.138 -6.737 1.00 0.00 C ATOM 529 CG LEU A 32 3.234 0.592 -6.947 1.00 0.00 C ATOM 530 CD1 LEU A 32 3.024 1.020 -8.392 1.00 0.00 C ATOM 531 CD2 LEU A 32 2.288 -0.543 -6.577 1.00 0.00 C ATOM 0 H LEU A 32 7.088 -0.291 -6.407 1.00 0.00 H new ATOM 0 HA LEU A 32 5.693 1.624 -7.919 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.904 -0.663 -7.443 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.776 -0.285 -5.737 1.00 0.00 H new ATOM 0 HG LEU A 32 3.024 1.448 -6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.991 1.340 -8.530 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.695 1.846 -8.628 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.235 0.181 -9.054 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.257 -0.221 -6.726 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.493 -1.408 -7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.436 -0.814 -5.532 1.00 0.00 H new ATOM 543 N ILE A 33 5.571 2.120 -4.649 1.00 0.00 N ATOM 544 CA ILE A 33 5.010 3.000 -3.631 1.00 0.00 C ATOM 545 C ILE A 33 6.061 3.959 -3.091 1.00 0.00 C ATOM 546 O ILE A 33 5.874 5.175 -3.109 1.00 0.00 O ATOM 547 CB ILE A 33 4.409 2.199 -2.462 1.00 0.00 C ATOM 548 CG1 ILE A 33 3.254 1.321 -2.952 1.00 0.00 C ATOM 549 CG2 ILE A 33 3.938 3.138 -1.361 1.00 0.00 C ATOM 550 CD1 ILE A 33 2.770 0.320 -1.929 1.00 0.00 C ATOM 0 H ILE A 33 6.045 1.296 -4.278 1.00 0.00 H new ATOM 0 HA ILE A 33 4.217 3.572 -4.113 1.00 0.00 H new ATOM 0 HB ILE A 33 5.183 1.550 -2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.421 1.962 -3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.571 0.786 -3.847 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.516 2.556 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.783 3.721 -0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.178 3.811 -1.757 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.952 -0.264 -2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.588 -0.346 -1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.420 0.847 -1.041 1.00 0.00 H new ATOM 562 N ALA A 34 7.169 3.406 -2.612 1.00 0.00 N ATOM 563 CA ALA A 34 8.206 4.201 -1.965 1.00 0.00 C ATOM 564 C ALA A 34 8.723 5.292 -2.894 1.00 0.00 C ATOM 565 O ALA A 34 9.208 6.329 -2.440 1.00 0.00 O ATOM 566 CB ALA A 34 9.348 3.309 -1.503 1.00 0.00 C ATOM 0 H ALA A 34 7.373 2.408 -2.660 1.00 0.00 H new ATOM 0 HA ALA A 34 7.765 4.684 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.114 3.918 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.971 2.573 -0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.779 2.796 -2.362 1.00 0.00 H new ATOM 572 N ASN A 35 8.617 5.052 -4.197 1.00 0.00 N ATOM 573 CA ASN A 35 9.091 6.006 -5.192 1.00 0.00 C ATOM 574 C ASN A 35 7.928 6.745 -5.844 1.00 0.00 C ATOM 575 O ASN A 35 8.019 7.178 -6.992 1.00 0.00 O ATOM 576 CB ASN A 35 9.940 5.328 -6.252 1.00 0.00 C ATOM 577 CG ASN A 35 11.264 4.832 -5.740 1.00 0.00 C ATOM 578 OD1 ASN A 35 11.819 5.368 -4.773 1.00 0.00 O ATOM 579 ND2 ASN A 35 11.810 3.865 -6.430 1.00 0.00 N ATOM 0 H ASN A 35 8.207 4.204 -4.588 1.00 0.00 H new ATOM 0 HA ASN A 35 9.714 6.732 -4.670 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.384 4.488 -6.668 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.116 6.029 -7.068 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.736 3.519 -6.179 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.310 3.456 -7.220 1.00 0.00 H new ATOM 586 N ALA A 36 6.834 6.886 -5.103 1.00 0.00 N ATOM 587 CA ALA A 36 5.678 7.639 -5.577 1.00 0.00 C ATOM 588 C ALA A 36 5.907 9.139 -5.443 1.00 0.00 C ATOM 589 O ALA A 36 6.673 9.588 -4.590 1.00 0.00 O ATOM 590 CB ALA A 36 4.427 7.220 -4.821 1.00 0.00 C ATOM 0 H ALA A 36 6.723 6.488 -4.170 1.00 0.00 H new ATOM 0 HA ALA A 36 5.538 7.415 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.573 7.791 -5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.246 6.157 -4.978 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.564 7.412 -3.757 1.00 0.00 H new ATOM 596 N LYS A 37 5.239 9.912 -6.292 1.00 0.00 N ATOM 597 CA LYS A 37 5.388 11.363 -6.289 1.00 0.00 C ATOM 598 C LYS A 37 4.219 12.034 -5.579 1.00 0.00 C ATOM 599 O LYS A 37 4.382 13.075 -4.940 1.00 0.00 O ATOM 600 CB LYS A 37 5.509 11.893 -7.718 1.00 0.00 C ATOM 601 CG LYS A 37 6.782 11.468 -8.440 1.00 0.00 C ATOM 602 CD LYS A 37 6.843 12.050 -9.844 1.00 0.00 C ATOM 603 CE LYS A 37 8.076 11.567 -10.591 1.00 0.00 C ATOM 604 NZ LYS A 37 8.068 11.998 -12.016 1.00 0.00 N ATOM 0 H LYS A 37 4.588 9.557 -6.992 1.00 0.00 H new ATOM 0 HA LYS A 37 6.302 11.603 -5.745 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.648 11.552 -8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.465 12.982 -7.694 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.652 11.795 -7.871 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.826 10.380 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.947 11.767 -10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.852 13.139 -9.788 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.971 11.951 -10.101 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.127 10.479 -10.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.925 11.648 -12.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.228 11.611 -12.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.045 13.037 -12.064 1.00 0.00 H new ATOM 618 N THR A 38 3.039 11.434 -5.695 1.00 0.00 N ATOM 619 CA THR A 38 1.829 12.000 -5.110 1.00 0.00 C ATOM 620 C THR A 38 1.185 11.028 -4.131 1.00 0.00 C ATOM 621 O THR A 38 1.365 9.815 -4.235 1.00 0.00 O ATOM 622 CB THR A 38 0.803 12.381 -6.191 1.00 0.00 C ATOM 623 OG1 THR A 38 0.354 11.199 -6.866 1.00 0.00 O ATOM 624 CG2 THR A 38 1.420 13.333 -7.202 1.00 0.00 C ATOM 0 H THR A 38 2.895 10.554 -6.190 1.00 0.00 H new ATOM 0 HA THR A 38 2.130 12.902 -4.577 1.00 0.00 H new ATOM 0 HB THR A 38 -0.040 12.876 -5.710 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.301 11.443 -7.553 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.679 13.591 -7.958 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.750 14.239 -6.694 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.274 12.853 -7.680 1.00 0.00 H new ATOM 632 N VAL A 39 0.431 11.567 -3.178 1.00 0.00 N ATOM 633 CA VAL A 39 -0.296 10.745 -2.219 1.00 0.00 C ATOM 634 C VAL A 39 -1.535 10.126 -2.853 1.00 0.00 C ATOM 635 O VAL A 39 -2.020 9.086 -2.406 1.00 0.00 O ATOM 636 CB VAL A 39 -0.719 11.559 -0.982 1.00 0.00 C ATOM 637 CG1 VAL A 39 -1.954 12.392 -1.288 1.00 0.00 C ATOM 638 CG2 VAL A 39 -0.979 10.637 0.200 1.00 0.00 C ATOM 0 H VAL A 39 0.308 12.571 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 39 0.384 9.953 -1.906 1.00 0.00 H new ATOM 0 HB VAL A 39 0.096 12.234 -0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.238 12.960 -0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.736 13.079 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.774 11.734 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.277 11.230 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.776 9.938 -0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.071 10.082 0.435 1.00 0.00 H new ATOM 648 N GLU A 40 -2.044 10.769 -3.898 1.00 0.00 N ATOM 649 CA GLU A 40 -3.149 10.219 -4.673 1.00 0.00 C ATOM 650 C GLU A 40 -2.704 9.013 -5.490 1.00 0.00 C ATOM 651 O GLU A 40 -3.467 8.069 -5.688 1.00 0.00 O ATOM 652 CB GLU A 40 -3.741 11.288 -5.595 1.00 0.00 C ATOM 653 CG GLU A 40 -4.495 12.396 -4.872 1.00 0.00 C ATOM 654 CD GLU A 40 -4.952 13.461 -5.829 1.00 0.00 C ATOM 655 OE1 GLU A 40 -4.636 13.364 -6.990 1.00 0.00 O ATOM 656 OE2 GLU A 40 -5.709 14.312 -5.423 1.00 0.00 O ATOM 0 H GLU A 40 -1.708 11.674 -4.228 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.916 9.891 -3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.935 11.734 -6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.417 10.807 -6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.357 11.975 -4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.853 12.839 -4.111 1.00 0.00 H new ATOM 663 N GLY A 41 -1.462 9.051 -5.961 1.00 0.00 N ATOM 664 CA GLY A 41 -0.844 7.889 -6.587 1.00 0.00 C ATOM 665 C GLY A 41 -0.793 6.708 -5.626 1.00 0.00 C ATOM 666 O GLY A 41 -1.132 5.582 -5.991 1.00 0.00 O ATOM 0 H GLY A 41 -0.863 9.876 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.406 7.611 -7.479 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.166 8.141 -6.911 1.00 0.00 H new ATOM 670 N VAL A 42 -0.367 6.970 -4.394 1.00 0.00 N ATOM 671 CA VAL A 42 -0.311 5.939 -3.367 1.00 0.00 C ATOM 672 C VAL A 42 -1.703 5.420 -3.030 1.00 0.00 C ATOM 673 O VAL A 42 -1.897 4.221 -2.830 1.00 0.00 O ATOM 674 CB VAL A 42 0.357 6.459 -2.079 1.00 0.00 C ATOM 675 CG1 VAL A 42 0.225 5.437 -0.962 1.00 0.00 C ATOM 676 CG2 VAL A 42 1.820 6.785 -2.333 1.00 0.00 C ATOM 0 H VAL A 42 -0.055 7.890 -4.084 1.00 0.00 H new ATOM 0 HA VAL A 42 0.289 5.125 -3.773 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.151 7.373 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.702 5.820 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.830 5.250 -0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 42 0.708 4.507 -1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.276 7.151 -1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.341 5.887 -2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.893 7.552 -3.104 1.00 0.00 H new ATOM 686 N TRP A 43 -2.669 6.329 -2.970 1.00 0.00 N ATOM 687 CA TRP A 43 -4.062 5.954 -2.760 1.00 0.00 C ATOM 688 C TRP A 43 -4.526 4.948 -3.806 1.00 0.00 C ATOM 689 O TRP A 43 -5.191 3.964 -3.484 1.00 0.00 O ATOM 690 CB TRP A 43 -4.959 7.193 -2.791 1.00 0.00 C ATOM 691 CG TRP A 43 -4.766 8.100 -1.613 1.00 0.00 C ATOM 692 CD1 TRP A 43 -3.967 7.874 -0.532 1.00 0.00 C ATOM 693 CD2 TRP A 43 -5.384 9.375 -1.398 1.00 0.00 C ATOM 694 NE1 TRP A 43 -4.047 8.928 0.344 1.00 0.00 N ATOM 695 CE2 TRP A 43 -4.911 9.865 -0.167 1.00 0.00 C ATOM 696 CE3 TRP A 43 -6.291 10.151 -2.130 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -5.312 11.086 0.350 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -6.691 11.376 -1.613 1.00 0.00 C ATOM 699 CH2 TRP A 43 -6.215 11.831 -0.409 1.00 0.00 C ATOM 0 H TRP A 43 -2.513 7.333 -3.064 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.137 5.485 -1.779 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.762 7.752 -3.706 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.001 6.876 -2.829 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.359 6.993 -0.386 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.546 9.003 1.230 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.672 9.803 -3.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -4.942 11.445 1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -7.390 11.983 -2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.548 12.790 -0.040 1.00 0.00 H new ATOM 710 N THR A 44 -4.171 5.202 -5.062 1.00 0.00 N ATOM 711 CA THR A 44 -4.496 4.288 -6.150 1.00 0.00 C ATOM 712 C THR A 44 -3.761 2.963 -5.996 1.00 0.00 C ATOM 713 O THR A 44 -4.323 1.899 -6.251 1.00 0.00 O ATOM 714 CB THR A 44 -4.154 4.898 -7.523 1.00 0.00 C ATOM 715 OG1 THR A 44 -4.941 6.078 -7.735 1.00 0.00 O ATOM 716 CG2 THR A 44 -4.433 3.899 -8.635 1.00 0.00 C ATOM 0 H THR A 44 -3.658 6.035 -5.351 1.00 0.00 H new ATOM 0 HA THR A 44 -5.570 4.111 -6.100 1.00 0.00 H new ATOM 0 HB THR A 44 -3.094 5.153 -7.536 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.588 6.810 -7.187 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.186 4.347 -9.597 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.826 3.007 -8.483 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.488 3.626 -8.622 1.00 0.00 H new ATOM 724 N TYR A 45 -2.502 3.037 -5.578 1.00 0.00 N ATOM 725 CA TYR A 45 -1.670 1.847 -5.439 1.00 0.00 C ATOM 726 C TYR A 45 -2.282 0.858 -4.455 1.00 0.00 C ATOM 727 O TYR A 45 -2.084 -0.351 -4.572 1.00 0.00 O ATOM 728 CB TYR A 45 -0.259 2.231 -4.990 1.00 0.00 C ATOM 729 CG TYR A 45 0.506 3.052 -6.004 1.00 0.00 C ATOM 730 CD1 TYR A 45 0.091 3.119 -7.326 1.00 0.00 C ATOM 731 CD2 TYR A 45 1.641 3.759 -5.635 1.00 0.00 C ATOM 732 CE1 TYR A 45 0.786 3.867 -8.257 1.00 0.00 C ATOM 733 CE2 TYR A 45 2.344 4.510 -6.557 1.00 0.00 C ATOM 734 CZ TYR A 45 1.913 4.562 -7.867 1.00 0.00 C ATOM 735 OH TYR A 45 2.609 5.310 -8.790 1.00 0.00 O ATOM 0 H TYR A 45 -2.035 3.909 -5.329 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.613 1.364 -6.415 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.325 2.793 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.303 1.322 -4.775 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.791 2.577 -7.633 1.00 0.00 H new ATOM 0 HD2 TYR A 45 1.981 3.722 -4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 45 0.450 3.908 -9.283 1.00 0.00 H new ATOM 0 HE2 TYR A 45 3.227 5.054 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 45 3.375 5.737 -8.354 1.00 0.00 H new ATOM 745 N LYS A 46 -3.026 1.380 -3.486 1.00 0.00 N ATOM 746 CA LYS A 46 -3.734 0.540 -2.527 1.00 0.00 C ATOM 747 C LYS A 46 -4.608 -0.486 -3.234 1.00 0.00 C ATOM 748 O LYS A 46 -4.693 -1.639 -2.813 1.00 0.00 O ATOM 749 CB LYS A 46 -4.584 1.399 -1.588 1.00 0.00 C ATOM 750 CG LYS A 46 -5.112 0.660 -0.365 1.00 0.00 C ATOM 751 CD LYS A 46 -6.464 0.023 -0.645 1.00 0.00 C ATOM 752 CE LYS A 46 -6.880 -0.912 0.481 1.00 0.00 C ATOM 753 NZ LYS A 46 -8.340 -1.199 0.456 1.00 0.00 N ATOM 0 H LYS A 46 -3.154 2.382 -3.344 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.989 0.004 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.989 2.249 -1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.429 1.801 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.400 -0.110 -0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.201 1.353 0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.216 0.802 -0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.420 -0.531 -1.583 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.325 -1.847 0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.614 -0.466 1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.581 -1.839 1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.870 -0.310 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.590 -1.648 -0.448 1.00 0.00 H new ATOM 767 N ASP A 47 -5.261 -0.057 -4.311 1.00 0.00 N ATOM 768 CA ASP A 47 -6.127 -0.941 -5.083 1.00 0.00 C ATOM 769 C ASP A 47 -5.325 -2.055 -5.747 1.00 0.00 C ATOM 770 O ASP A 47 -5.784 -3.194 -5.834 1.00 0.00 O ATOM 771 CB ASP A 47 -6.898 -0.147 -6.139 1.00 0.00 C ATOM 772 CG ASP A 47 -8.012 0.727 -5.579 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.355 0.556 -4.433 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.404 1.655 -6.245 1.00 0.00 O ATOM 0 H ASP A 47 -5.206 0.897 -4.668 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.838 -1.397 -4.394 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.197 0.484 -6.685 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.327 -0.844 -6.859 1.00 0.00 H new ATOM 779 N GLU A 48 -4.128 -1.717 -6.215 1.00 0.00 N ATOM 780 CA GLU A 48 -3.267 -2.685 -6.883 1.00 0.00 C ATOM 781 C GLU A 48 -2.703 -3.697 -5.895 1.00 0.00 C ATOM 782 O GLU A 48 -2.635 -4.892 -6.185 1.00 0.00 O ATOM 783 CB GLU A 48 -2.126 -1.972 -7.614 1.00 0.00 C ATOM 784 CG GLU A 48 -2.566 -1.154 -8.820 1.00 0.00 C ATOM 785 CD GLU A 48 -1.413 -0.394 -9.414 1.00 0.00 C ATOM 786 OE1 GLU A 48 -0.342 -0.448 -8.860 1.00 0.00 O ATOM 787 OE2 GLU A 48 -1.572 0.148 -10.482 1.00 0.00 O ATOM 0 H GLU A 48 -3.732 -0.780 -6.144 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.874 -3.223 -7.611 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.615 -1.314 -6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.399 -2.716 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.996 -1.815 -9.573 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.350 -0.457 -8.523 1.00 0.00 H new ATOM 794 N ILE A 49 -2.300 -3.212 -4.726 1.00 0.00 N ATOM 795 CA ILE A 49 -1.659 -4.058 -3.726 1.00 0.00 C ATOM 796 C ILE A 49 -2.692 -4.813 -2.898 1.00 0.00 C ATOM 797 O ILE A 49 -2.354 -5.741 -2.163 1.00 0.00 O ATOM 798 CB ILE A 49 -0.760 -3.237 -2.782 1.00 0.00 C ATOM 799 CG1 ILE A 49 -1.606 -2.282 -1.937 1.00 0.00 C ATOM 800 CG2 ILE A 49 0.282 -2.467 -3.579 1.00 0.00 C ATOM 801 CD1 ILE A 49 -0.813 -1.525 -0.896 1.00 0.00 C ATOM 0 H ILE A 49 -2.406 -2.237 -4.447 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.041 -4.773 -4.270 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.242 -3.922 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.098 -1.567 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.392 -2.851 -1.440 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.909 -1.892 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.902 -3.167 -4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.217 -1.790 -4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.480 -0.869 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.342 -2.232 -0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.044 -0.928 -1.387 1.00 0.00 H new ATOM 813 N LYS A 50 -3.952 -4.411 -3.023 1.00 0.00 N ATOM 814 CA LYS A 50 -5.059 -5.171 -2.456 1.00 0.00 C ATOM 815 C LYS A 50 -5.094 -6.590 -3.011 1.00 0.00 C ATOM 816 O LYS A 50 -5.125 -7.561 -2.256 1.00 0.00 O ATOM 817 CB LYS A 50 -6.389 -4.466 -2.731 1.00 0.00 C ATOM 818 CG LYS A 50 -7.608 -5.186 -2.173 1.00 0.00 C ATOM 819 CD LYS A 50 -8.888 -4.420 -2.471 1.00 0.00 C ATOM 820 CE LYS A 50 -10.113 -5.170 -1.970 1.00 0.00 C ATOM 821 NZ LYS A 50 -11.376 -4.448 -2.287 1.00 0.00 N ATOM 0 H LYS A 50 -4.232 -3.561 -3.513 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.906 -5.230 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.349 -3.463 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.510 -4.352 -3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.671 -6.185 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.498 -5.310 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -8.844 -3.438 -2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.974 -4.256 -3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.140 -6.162 -2.420 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.036 -5.311 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.186 -4.992 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.362 -3.511 -1.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.463 -4.336 -3.317 1.00 0.00 H new ATOM 835 N THR A 51 -5.088 -6.702 -4.335 1.00 0.00 N ATOM 836 CA THR A 51 -5.040 -8.001 -4.993 1.00 0.00 C ATOM 837 C THR A 51 -3.769 -8.757 -4.627 1.00 0.00 C ATOM 838 O THR A 51 -3.794 -9.970 -4.414 1.00 0.00 O ATOM 839 CB THR A 51 -5.119 -7.863 -6.525 1.00 0.00 C ATOM 840 OG1 THR A 51 -6.371 -7.266 -6.889 1.00 0.00 O ATOM 841 CG2 THR A 51 -4.999 -9.225 -7.191 1.00 0.00 C ATOM 0 H THR A 51 -5.116 -5.907 -4.974 1.00 0.00 H new ATOM 0 HA THR A 51 -5.907 -8.561 -4.643 1.00 0.00 H new ATOM 0 HB THR A 51 -4.296 -7.233 -6.861 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.420 -7.177 -7.864 1.00 0.00 H new ATOM 0 HG21 THR A 51 -5.057 -9.107 -8.273 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.043 -9.677 -6.926 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.811 -9.869 -6.852 1.00 0.00 H new ATOM 849 N PHE A 52 -2.656 -8.034 -4.557 1.00 0.00 N ATOM 850 CA PHE A 52 -1.373 -8.634 -4.209 1.00 0.00 C ATOM 851 C PHE A 52 -1.445 -9.347 -2.865 1.00 0.00 C ATOM 852 O PHE A 52 -0.954 -10.467 -2.719 1.00 0.00 O ATOM 853 CB PHE A 52 -0.275 -7.569 -4.182 1.00 0.00 C ATOM 854 CG PHE A 52 0.018 -6.966 -5.527 1.00 0.00 C ATOM 855 CD1 PHE A 52 -0.603 -7.449 -6.670 1.00 0.00 C ATOM 856 CD2 PHE A 52 0.914 -5.916 -5.653 1.00 0.00 C ATOM 857 CE1 PHE A 52 -0.334 -6.896 -7.907 1.00 0.00 C ATOM 858 CE2 PHE A 52 1.183 -5.359 -6.888 1.00 0.00 C ATOM 859 CZ PHE A 52 0.559 -5.852 -8.017 1.00 0.00 C ATOM 0 H PHE A 52 -2.617 -7.031 -4.737 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.131 -9.373 -4.973 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.568 -6.776 -3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.639 -8.012 -3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.304 -8.266 -6.592 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.408 -5.528 -4.774 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.824 -7.282 -8.789 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.881 -4.539 -6.971 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.770 -5.420 -8.984 1.00 0.00 H new