USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0414) USER MOD Single : A 11 GLN : amide:sc= -0.71 X(o=-0.71,f=-0.25) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc=-0.00604 (180deg=-0.0581) USER MOD Single : A 18 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.164) USER MOD Single : A 25 THR OG1 : rot 110:sc= -2.93! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot -45:sc= 0.11 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.096 X(o=-0.096,f=-6.9e-05) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc=0.000486 USER MOD Single : A 44 THR OG1 : rot -29:sc= 0.0695 USER MOD Single : A 46 LYS NZ :NH3+ 176:sc= -1.46 (180deg=-1.55) USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= -0.132 (180deg=-0.647) USER MOD Single : A 51 THR OG1 : rot -100:sc= -0.112 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 4.057 9.026 2.913 1.00 0.00 N ATOM 146 CA LEU A 9 3.893 7.687 2.359 1.00 0.00 C ATOM 147 C LEU A 9 4.346 6.666 3.381 1.00 0.00 C ATOM 148 O LEU A 9 3.735 5.612 3.550 1.00 0.00 O ATOM 149 CB LEU A 9 4.694 7.526 1.068 1.00 0.00 C ATOM 150 CG LEU A 9 4.057 8.149 -0.174 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.760 7.437 -0.524 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.811 9.634 0.042 1.00 0.00 C ATOM 0 HA LEU A 9 2.840 7.531 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.679 7.969 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.847 6.463 0.884 1.00 0.00 H new ATOM 0 HG LEU A 9 4.747 8.033 -1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.321 7.895 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.965 6.385 -0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.063 7.520 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.357 10.061 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.141 9.772 0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.758 10.134 0.243 1.00 0.00 H new ATOM 164 N LYS A 10 5.428 7.009 4.073 1.00 0.00 N ATOM 165 CA LYS A 10 5.995 6.161 5.108 1.00 0.00 C ATOM 166 C LYS A 10 4.887 5.610 5.997 1.00 0.00 C ATOM 167 O LYS A 10 4.926 4.461 6.432 1.00 0.00 O ATOM 168 CB LYS A 10 6.987 6.970 5.931 1.00 0.00 C ATOM 169 CG LYS A 10 8.391 6.385 5.941 1.00 0.00 C ATOM 170 CD LYS A 10 9.333 7.214 6.804 1.00 0.00 C ATOM 171 CE LYS A 10 10.783 6.834 6.558 1.00 0.00 C ATOM 172 NZ LYS A 10 11.030 5.387 6.801 1.00 0.00 N ATOM 0 H LYS A 10 5.934 7.883 3.930 1.00 0.00 H new ATOM 0 HA LYS A 10 6.514 5.320 4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.029 7.986 5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.624 7.039 6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.358 5.362 6.316 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.775 6.339 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.190 8.273 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.090 7.067 7.856 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.053 7.080 5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.428 7.426 7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.053 5.200 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.657 5.123 7.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.554 4.825 6.067 1.00 0.00 H new ATOM 186 N GLN A 11 3.885 6.449 6.236 1.00 0.00 N ATOM 187 CA GLN A 11 2.738 6.071 7.045 1.00 0.00 C ATOM 188 C GLN A 11 2.016 4.894 6.396 1.00 0.00 C ATOM 189 O GLN A 11 1.701 3.902 7.054 1.00 0.00 O ATOM 190 CB GLN A 11 1.795 7.263 7.190 1.00 0.00 C ATOM 191 CG GLN A 11 0.471 6.934 7.862 1.00 0.00 C ATOM 192 CD GLN A 11 -0.562 8.030 7.685 1.00 0.00 C ATOM 193 OE1 GLN A 11 -1.145 8.510 8.654 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.798 8.427 6.441 1.00 0.00 N ATOM 0 H GLN A 11 3.847 7.403 5.876 1.00 0.00 H new ATOM 0 HA GLN A 11 3.075 5.770 8.037 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.297 8.041 7.764 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.595 7.676 6.201 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.081 6.003 7.451 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.640 6.767 8.926 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.291 8.001 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.486 9.158 6.261 1.00 0.00 H new ATOM 203 N ALA A 12 1.776 5.009 5.092 1.00 0.00 N ATOM 204 CA ALA A 12 1.115 3.954 4.338 1.00 0.00 C ATOM 205 C ALA A 12 2.016 2.731 4.242 1.00 0.00 C ATOM 206 O ALA A 12 1.574 1.601 4.445 1.00 0.00 O ATOM 207 CB ALA A 12 0.748 4.449 2.945 1.00 0.00 C ATOM 0 H ALA A 12 2.031 5.826 4.537 1.00 0.00 H new ATOM 0 HA ALA A 12 0.200 3.674 4.860 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.254 3.649 2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.074 5.302 3.028 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.652 4.751 2.416 1.00 0.00 H new ATOM 213 N LYS A 13 3.291 2.968 3.935 1.00 0.00 N ATOM 214 CA LYS A 13 4.262 1.887 3.819 1.00 0.00 C ATOM 215 C LYS A 13 4.324 1.077 5.110 1.00 0.00 C ATOM 216 O LYS A 13 4.258 -0.152 5.087 1.00 0.00 O ATOM 217 CB LYS A 13 5.648 2.451 3.492 1.00 0.00 C ATOM 218 CG LYS A 13 5.682 3.277 2.217 1.00 0.00 C ATOM 219 CD LYS A 13 7.109 3.534 1.756 1.00 0.00 C ATOM 220 CE LYS A 13 7.312 4.981 1.336 1.00 0.00 C ATOM 221 NZ LYS A 13 8.497 5.591 2.000 1.00 0.00 N ATOM 0 H LYS A 13 3.673 3.898 3.763 1.00 0.00 H new ATOM 0 HA LYS A 13 3.945 1.230 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.986 3.068 4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.355 1.626 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.133 2.758 1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.176 4.228 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.801 3.288 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.346 2.876 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.436 5.031 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.421 5.559 1.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.938 6.280 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.197 6.072 2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.185 4.847 2.234 1.00 0.00 H new ATOM 235 N GLU A 14 4.446 1.775 6.236 1.00 0.00 N ATOM 236 CA GLU A 14 4.507 1.119 7.538 1.00 0.00 C ATOM 237 C GLU A 14 3.268 0.261 7.764 1.00 0.00 C ATOM 238 O GLU A 14 3.335 -0.795 8.395 1.00 0.00 O ATOM 239 CB GLU A 14 4.639 2.148 8.666 1.00 0.00 C ATOM 240 CG GLU A 14 5.961 2.902 8.654 1.00 0.00 C ATOM 241 CD GLU A 14 6.701 2.805 9.973 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.039 2.580 11.008 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.938 2.948 9.969 1.00 0.00 O ATOM 0 H GLU A 14 4.504 2.793 6.273 1.00 0.00 H new ATOM 0 HA GLU A 14 5.389 0.479 7.547 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.821 2.865 8.590 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.529 1.640 9.624 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.592 2.508 7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.774 3.951 8.423 1.00 0.00 H new ATOM 250 N GLU A 15 2.136 0.721 7.243 1.00 0.00 N ATOM 251 CA GLU A 15 0.879 -0.004 7.383 1.00 0.00 C ATOM 252 C GLU A 15 0.883 -1.260 6.516 1.00 0.00 C ATOM 253 O GLU A 15 0.451 -2.327 6.950 1.00 0.00 O ATOM 254 CB GLU A 15 -0.300 0.893 6.997 1.00 0.00 C ATOM 255 CG GLU A 15 -1.572 0.592 7.771 1.00 0.00 C ATOM 256 CD GLU A 15 -1.693 1.416 9.038 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.997 2.622 8.934 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.484 0.854 10.135 1.00 0.00 O ATOM 0 H GLU A 15 2.063 1.593 6.719 1.00 0.00 H new ATOM 0 HA GLU A 15 0.771 -0.300 8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.023 1.934 7.161 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.498 0.780 5.931 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.435 0.784 7.133 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.595 -0.467 8.027 1.00 0.00 H new ATOM 265 N ALA A 16 1.375 -1.124 5.288 1.00 0.00 N ATOM 266 CA ALA A 16 1.437 -2.247 4.358 1.00 0.00 C ATOM 267 C ALA A 16 2.155 -3.439 4.983 1.00 0.00 C ATOM 268 O ALA A 16 1.658 -4.565 4.946 1.00 0.00 O ATOM 269 CB ALA A 16 2.133 -1.827 3.071 1.00 0.00 C ATOM 0 H ALA A 16 1.737 -0.247 4.914 1.00 0.00 H new ATOM 0 HA ALA A 16 0.416 -2.551 4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.173 -2.674 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.579 -1.011 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.146 -1.495 3.297 1.00 0.00 H new ATOM 275 N ILE A 17 3.325 -3.183 5.560 1.00 0.00 N ATOM 276 CA ILE A 17 4.106 -4.236 6.196 1.00 0.00 C ATOM 277 C ILE A 17 3.355 -4.828 7.386 1.00 0.00 C ATOM 278 O ILE A 17 3.227 -6.043 7.513 1.00 0.00 O ATOM 279 CB ILE A 17 5.493 -3.723 6.664 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.221 -4.810 7.469 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.348 -2.454 7.496 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.241 -6.150 6.771 1.00 0.00 C ATOM 0 H ILE A 17 3.752 -2.257 5.600 1.00 0.00 H new ATOM 0 HA ILE A 17 4.262 -5.011 5.445 1.00 0.00 H new ATOM 0 HB ILE A 17 6.086 -3.486 5.780 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.246 -4.490 7.657 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.738 -4.920 8.440 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.333 -2.112 7.813 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.871 -1.679 6.897 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.736 -2.662 8.374 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.769 -6.875 7.390 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.218 -6.490 6.607 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.750 -6.053 5.812 1.00 0.00 H new ATOM 294 N LYS A 18 2.855 -3.950 8.249 1.00 0.00 N ATOM 295 CA LYS A 18 2.109 -4.354 9.436 1.00 0.00 C ATOM 296 C LYS A 18 0.941 -5.249 9.060 1.00 0.00 C ATOM 297 O LYS A 18 0.760 -6.319 9.638 1.00 0.00 O ATOM 298 CB LYS A 18 1.603 -3.121 10.185 1.00 0.00 C ATOM 299 CG LYS A 18 0.844 -3.454 11.458 1.00 0.00 C ATOM 300 CD LYS A 18 1.788 -3.845 12.583 1.00 0.00 C ATOM 301 CE LYS A 18 2.127 -2.652 13.464 1.00 0.00 C ATOM 302 NZ LYS A 18 3.396 -1.995 13.046 1.00 0.00 N ATOM 0 H LYS A 18 2.955 -2.940 8.146 1.00 0.00 H new ATOM 0 HA LYS A 18 2.779 -4.916 10.086 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.451 -2.483 10.434 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.954 -2.545 9.525 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.249 -2.594 11.764 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.148 -4.271 11.265 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.331 -4.628 13.188 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.704 -4.261 12.163 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.313 -1.928 13.423 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.212 -2.979 14.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.105 -2.098 13.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.748 -2.443 12.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.222 -0.985 12.870 1.00 0.00 H new ATOM 316 N GLU A 19 0.158 -4.820 8.073 1.00 0.00 N ATOM 317 CA GLU A 19 -0.974 -5.616 7.622 1.00 0.00 C ATOM 318 C GLU A 19 -0.477 -6.980 7.184 1.00 0.00 C ATOM 319 O GLU A 19 -1.050 -8.009 7.544 1.00 0.00 O ATOM 320 CB GLU A 19 -1.718 -4.926 6.476 1.00 0.00 C ATOM 321 CG GLU A 19 -2.398 -3.628 6.884 1.00 0.00 C ATOM 322 CD GLU A 19 -3.440 -3.832 7.965 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.063 -3.875 9.156 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.635 -3.949 7.623 1.00 0.00 O ATOM 0 H GLU A 19 0.286 -3.938 7.578 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.677 -5.727 8.448 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.014 -4.720 5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.468 -5.609 6.078 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.645 -2.923 7.238 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.869 -3.179 6.010 1.00 0.00 H new ATOM 331 N LEU A 20 0.626 -6.985 6.443 1.00 0.00 N ATOM 332 CA LEU A 20 1.228 -8.225 6.008 1.00 0.00 C ATOM 333 C LEU A 20 1.700 -8.999 7.231 1.00 0.00 C ATOM 334 O LEU A 20 1.660 -10.228 7.265 1.00 0.00 O ATOM 335 CB LEU A 20 2.400 -7.939 5.080 1.00 0.00 C ATOM 336 CG LEU A 20 2.395 -8.749 3.789 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.581 -8.021 2.736 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.817 -8.999 3.308 1.00 0.00 C ATOM 0 H LEU A 20 1.114 -6.144 6.136 1.00 0.00 H new ATOM 0 HA LEU A 20 0.495 -8.819 5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.398 -6.878 4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.328 -8.138 5.616 1.00 0.00 H new ATOM 0 HG LEU A 20 1.935 -9.720 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.578 -8.601 1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.557 -7.896 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.022 -7.042 2.548 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.792 -9.579 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.312 -8.045 3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.367 -9.552 4.069 1.00 0.00 H new ATOM 350 N VAL A 21 2.134 -8.248 8.245 1.00 0.00 N ATOM 351 CA VAL A 21 2.604 -8.839 9.490 1.00 0.00 C ATOM 352 C VAL A 21 1.439 -9.439 10.269 1.00 0.00 C ATOM 353 O VAL A 21 1.584 -10.468 10.927 1.00 0.00 O ATOM 354 CB VAL A 21 3.344 -7.826 10.393 1.00 0.00 C ATOM 355 CG1 VAL A 21 3.922 -8.528 11.612 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.443 -7.114 9.616 1.00 0.00 C ATOM 0 H VAL A 21 2.168 -7.229 8.224 1.00 0.00 H new ATOM 0 HA VAL A 21 3.313 -9.618 9.210 1.00 0.00 H new ATOM 0 HB VAL A 21 2.626 -7.078 10.730 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.440 -7.802 12.238 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.116 -8.990 12.182 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.625 -9.296 11.290 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.951 -6.406 10.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.161 -7.847 9.247 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.005 -6.579 8.773 1.00 0.00 H new ATOM 366 N ASP A 22 0.278 -8.787 10.188 1.00 0.00 N ATOM 367 CA ASP A 22 -0.910 -9.261 10.886 1.00 0.00 C ATOM 368 C ASP A 22 -1.481 -10.510 10.219 1.00 0.00 C ATOM 369 O ASP A 22 -2.189 -11.292 10.850 1.00 0.00 O ATOM 370 CB ASP A 22 -1.973 -8.160 10.924 1.00 0.00 C ATOM 371 CG ASP A 22 -3.139 -8.514 11.829 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.923 -8.651 13.050 1.00 0.00 O ATOM 373 OD2 ASP A 22 -4.268 -8.652 11.314 1.00 0.00 O ATOM 0 H ASP A 22 0.139 -7.933 9.648 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.621 -9.520 11.905 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.518 -7.231 11.268 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.342 -7.979 9.914 1.00 0.00 H new ATOM 378 N ALA A 23 -1.171 -10.688 8.936 1.00 0.00 N ATOM 379 CA ALA A 23 -1.657 -11.841 8.189 1.00 0.00 C ATOM 380 C ALA A 23 -0.511 -12.588 7.514 1.00 0.00 C ATOM 381 O ALA A 23 -0.102 -13.648 7.970 1.00 0.00 O ATOM 382 CB ALA A 23 -2.679 -11.396 7.153 1.00 0.00 C ATOM 0 H ALA A 23 -0.587 -10.049 8.396 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.133 -12.525 8.892 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.037 -12.264 6.599 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.518 -10.913 7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.215 -10.692 6.463 1.00 0.00 H new ATOM 388 N GLY A 24 -0.007 -12.025 6.422 1.00 0.00 N ATOM 389 CA GLY A 24 1.083 -12.651 5.695 1.00 0.00 C ATOM 390 C GLY A 24 0.925 -12.509 4.195 1.00 0.00 C ATOM 391 O GLY A 24 1.625 -11.721 3.562 1.00 0.00 O ATOM 0 H GLY A 24 -0.334 -11.144 6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.028 -12.203 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.131 -13.708 5.955 1.00 0.00 H new ATOM 395 N THR A 25 -0.005 -13.272 3.627 1.00 0.00 N ATOM 396 CA THR A 25 -0.274 -13.232 2.191 1.00 0.00 C ATOM 397 C THR A 25 1.010 -13.166 1.366 1.00 0.00 C ATOM 398 O THR A 25 2.101 -13.416 1.873 1.00 0.00 O ATOM 399 CB THR A 25 -1.177 -12.039 1.860 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.778 -12.207 0.588 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.450 -10.708 1.851 1.00 0.00 C ATOM 0 H THR A 25 -0.589 -13.930 4.143 1.00 0.00 H new ATOM 0 HA THR A 25 -0.782 -14.159 1.927 1.00 0.00 H new ATOM 0 HB THR A 25 -1.922 -12.016 2.655 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.737 -12.376 0.699 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.153 -9.911 1.609 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.017 -10.524 2.834 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.343 -10.732 1.103 1.00 0.00 H new ATOM 409 N ALA A 26 0.864 -12.824 0.089 1.00 0.00 N ATOM 410 CA ALA A 26 2.000 -12.716 -0.813 1.00 0.00 C ATOM 411 C ALA A 26 2.737 -11.401 -0.593 1.00 0.00 C ATOM 412 O ALA A 26 2.281 -10.343 -1.028 1.00 0.00 O ATOM 413 CB ALA A 26 1.534 -12.832 -2.254 1.00 0.00 C ATOM 0 H ALA A 26 -0.036 -12.616 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 26 2.691 -13.532 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.392 -12.750 -2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.049 -13.797 -2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.826 -12.033 -2.473 1.00 0.00 H new ATOM 419 N GLU A 27 3.870 -11.469 0.086 1.00 0.00 N ATOM 420 CA GLU A 27 4.669 -10.283 0.372 1.00 0.00 C ATOM 421 C GLU A 27 5.046 -9.549 -0.910 1.00 0.00 C ATOM 422 O GLU A 27 5.185 -8.331 -0.912 1.00 0.00 O ATOM 423 CB GLU A 27 5.929 -10.655 1.145 1.00 0.00 C ATOM 424 CG GLU A 27 5.698 -11.681 2.248 1.00 0.00 C ATOM 425 CD GLU A 27 6.357 -11.292 3.557 1.00 0.00 C ATOM 426 OE1 GLU A 27 6.498 -10.078 3.813 1.00 0.00 O ATOM 427 OE2 GLU A 27 6.731 -12.202 4.327 1.00 0.00 O ATOM 0 H GLU A 27 4.261 -12.337 0.452 1.00 0.00 H new ATOM 0 HA GLU A 27 4.061 -9.617 0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.669 -11.047 0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.353 -9.752 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.627 -11.802 2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.083 -12.648 1.925 1.00 0.00 H new ATOM 434 N LYS A 28 5.205 -10.293 -2.002 1.00 0.00 N ATOM 435 CA LYS A 28 5.561 -9.696 -3.289 1.00 0.00 C ATOM 436 C LYS A 28 4.752 -8.424 -3.539 1.00 0.00 C ATOM 437 O LYS A 28 5.248 -7.455 -4.116 1.00 0.00 O ATOM 438 CB LYS A 28 5.333 -10.699 -4.422 1.00 0.00 C ATOM 439 CG LYS A 28 6.607 -11.124 -5.121 1.00 0.00 C ATOM 440 CD LYS A 28 7.127 -12.453 -4.579 1.00 0.00 C ATOM 441 CE LYS A 28 8.548 -12.327 -4.069 1.00 0.00 C ATOM 442 NZ LYS A 28 9.131 -13.657 -3.727 1.00 0.00 N ATOM 0 H LYS A 28 5.094 -11.307 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 28 6.618 -9.431 -3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.837 -11.582 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.656 -10.259 -5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.423 -11.214 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.368 -10.355 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.479 -12.797 -3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.087 -13.208 -5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.165 -11.843 -4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.563 -11.686 -3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.104 -13.531 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.556 -14.108 -2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.140 -14.260 -4.574 1.00 0.00 H new ATOM 456 N TYR A 29 3.503 -8.433 -3.085 1.00 0.00 N ATOM 457 CA TYR A 29 2.632 -7.281 -3.250 1.00 0.00 C ATOM 458 C TYR A 29 3.104 -6.129 -2.368 1.00 0.00 C ATOM 459 O TYR A 29 3.146 -4.981 -2.808 1.00 0.00 O ATOM 460 CB TYR A 29 1.186 -7.650 -2.927 1.00 0.00 C ATOM 461 CG TYR A 29 0.240 -7.431 -4.071 1.00 0.00 C ATOM 462 CD1 TYR A 29 0.060 -6.177 -4.634 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.480 -8.495 -4.585 1.00 0.00 C ATOM 464 CE1 TYR A 29 -0.815 -5.992 -5.686 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.352 -8.322 -5.632 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.519 -7.069 -6.182 1.00 0.00 C ATOM 467 OH TYR A 29 -2.393 -6.892 -7.232 1.00 0.00 O ATOM 0 H TYR A 29 3.075 -9.223 -2.602 1.00 0.00 H new ATOM 0 HA TYR A 29 2.676 -6.959 -4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.145 -8.697 -2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.852 -7.062 -2.072 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.611 -5.334 -4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.354 -9.478 -4.156 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.947 -5.011 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.904 -9.164 -6.023 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.940 -6.095 -7.072 1.00 0.00 H new ATOM 477 N ILE A 30 3.479 -6.441 -1.127 1.00 0.00 N ATOM 478 CA ILE A 30 3.970 -5.418 -0.209 1.00 0.00 C ATOM 479 C ILE A 30 5.158 -4.699 -0.844 1.00 0.00 C ATOM 480 O ILE A 30 5.365 -3.505 -0.638 1.00 0.00 O ATOM 481 CB ILE A 30 4.361 -6.017 1.174 1.00 0.00 C ATOM 482 CG1 ILE A 30 4.321 -4.947 2.274 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.738 -6.675 1.137 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.263 -3.788 2.031 1.00 0.00 C ATOM 0 H ILE A 30 3.452 -7.384 -0.739 1.00 0.00 H new ATOM 0 HA ILE A 30 3.166 -4.705 -0.027 1.00 0.00 H new ATOM 0 HB ILE A 30 3.623 -6.785 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.304 -4.565 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.569 -5.411 3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.974 -7.081 2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.737 -7.481 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.488 -5.934 0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.179 -3.073 2.849 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.287 -4.157 1.975 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.002 -3.298 1.093 1.00 0.00 H new ATOM 496 N LYS A 31 5.911 -5.438 -1.649 1.00 0.00 N ATOM 497 CA LYS A 31 7.053 -4.880 -2.353 1.00 0.00 C ATOM 498 C LYS A 31 6.561 -3.904 -3.417 1.00 0.00 C ATOM 499 O LYS A 31 7.223 -2.914 -3.726 1.00 0.00 O ATOM 500 CB LYS A 31 7.878 -5.994 -2.998 1.00 0.00 C ATOM 501 CG LYS A 31 9.127 -5.495 -3.705 1.00 0.00 C ATOM 502 CD LYS A 31 9.887 -6.635 -4.367 1.00 0.00 C ATOM 503 CE LYS A 31 9.162 -7.130 -5.610 1.00 0.00 C ATOM 504 NZ LYS A 31 10.056 -7.969 -6.464 1.00 0.00 N ATOM 0 H LYS A 31 5.748 -6.429 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 31 7.689 -4.351 -1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.167 -6.711 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.254 -6.528 -3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.850 -4.756 -4.457 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.776 -4.992 -2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.889 -6.300 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.005 -7.456 -3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.287 -7.710 -5.316 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.801 -6.278 -6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.533 -8.291 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.878 -7.407 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.381 -8.794 -5.921 1.00 0.00 H new ATOM 518 N LEU A 32 5.380 -4.194 -3.961 1.00 0.00 N ATOM 519 CA LEU A 32 4.772 -3.347 -4.980 1.00 0.00 C ATOM 520 C LEU A 32 4.363 -2.000 -4.389 1.00 0.00 C ATOM 521 O LEU A 32 4.383 -0.978 -5.074 1.00 0.00 O ATOM 522 CB LEU A 32 3.550 -4.043 -5.590 1.00 0.00 C ATOM 523 CG LEU A 32 3.474 -3.997 -7.116 1.00 0.00 C ATOM 524 CD1 LEU A 32 2.922 -5.304 -7.665 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.620 -2.823 -7.572 1.00 0.00 C ATOM 0 H LEU A 32 4.825 -5.013 -3.710 1.00 0.00 H new ATOM 0 HA LEU A 32 5.510 -3.173 -5.763 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.549 -5.086 -5.273 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.649 -3.585 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 32 4.483 -3.861 -7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.876 -5.251 -8.753 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.573 -6.127 -7.369 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.921 -5.472 -7.267 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.577 -2.806 -8.661 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.612 -2.929 -7.171 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.058 -1.892 -7.211 1.00 0.00 H new ATOM 537 N ILE A 33 3.985 -2.009 -3.113 1.00 0.00 N ATOM 538 CA ILE A 33 3.565 -0.788 -2.433 1.00 0.00 C ATOM 539 C ILE A 33 4.765 0.085 -2.079 1.00 0.00 C ATOM 540 O ILE A 33 4.659 1.310 -2.026 1.00 0.00 O ATOM 541 CB ILE A 33 2.730 -1.092 -1.159 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.630 -1.310 0.062 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.844 -2.307 -1.386 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.758 -0.089 0.944 1.00 0.00 C ATOM 0 H ILE A 33 3.961 -2.846 -2.531 1.00 0.00 H new ATOM 0 HA ILE A 33 2.928 -0.242 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 33 2.100 -0.226 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.233 -2.135 0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.622 -1.609 -0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.265 -2.508 -0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.166 -2.113 -2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.465 -3.172 -1.619 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.409 -0.316 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.184 0.733 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.773 0.198 1.313 1.00 0.00 H new ATOM 556 N ALA A 34 5.910 -0.552 -1.842 1.00 0.00 N ATOM 557 CA ALA A 34 7.130 0.173 -1.500 1.00 0.00 C ATOM 558 C ALA A 34 7.437 1.254 -2.535 1.00 0.00 C ATOM 559 O ALA A 34 8.103 2.244 -2.235 1.00 0.00 O ATOM 560 CB ALA A 34 8.299 -0.793 -1.377 1.00 0.00 C ATOM 0 H ALA A 34 6.018 -1.566 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 34 6.976 0.663 -0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.203 -0.240 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.087 -1.523 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.446 -1.309 -2.326 1.00 0.00 H new ATOM 566 N ASN A 35 6.944 1.056 -3.757 1.00 0.00 N ATOM 567 CA ASN A 35 7.164 2.012 -4.837 1.00 0.00 C ATOM 568 C ASN A 35 5.949 2.920 -5.035 1.00 0.00 C ATOM 569 O ASN A 35 5.975 3.829 -5.865 1.00 0.00 O ATOM 570 CB ASN A 35 7.481 1.272 -6.139 1.00 0.00 C ATOM 571 CG ASN A 35 8.936 1.388 -6.525 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.632 0.387 -6.686 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.406 2.621 -6.680 1.00 0.00 N ATOM 0 H ASN A 35 6.390 0.242 -4.022 1.00 0.00 H new ATOM 0 HA ASN A 35 8.012 2.639 -4.561 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.220 0.220 -6.029 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.862 1.672 -6.942 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.381 2.766 -6.943 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.792 3.423 -6.536 1.00 0.00 H new ATOM 580 N ALA A 36 4.886 2.674 -4.270 1.00 0.00 N ATOM 581 CA ALA A 36 3.671 3.473 -4.371 1.00 0.00 C ATOM 582 C ALA A 36 3.979 4.961 -4.236 1.00 0.00 C ATOM 583 O ALA A 36 4.734 5.373 -3.356 1.00 0.00 O ATOM 584 CB ALA A 36 2.666 3.044 -3.311 1.00 0.00 C ATOM 0 H ALA A 36 4.844 1.928 -3.575 1.00 0.00 H new ATOM 0 HA ALA A 36 3.238 3.305 -5.357 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.764 3.649 -3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.413 1.993 -3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.100 3.182 -2.321 1.00 0.00 H new ATOM 590 N LYS A 37 3.385 5.763 -5.113 1.00 0.00 N ATOM 591 CA LYS A 37 3.596 7.211 -5.088 1.00 0.00 C ATOM 592 C LYS A 37 2.412 7.914 -4.435 1.00 0.00 C ATOM 593 O LYS A 37 2.569 8.962 -3.808 1.00 0.00 O ATOM 594 CB LYS A 37 3.813 7.759 -6.499 1.00 0.00 C ATOM 595 CG LYS A 37 4.415 9.156 -6.514 1.00 0.00 C ATOM 596 CD LYS A 37 3.656 10.085 -7.455 1.00 0.00 C ATOM 597 CE LYS A 37 2.660 10.950 -6.699 1.00 0.00 C ATOM 598 NZ LYS A 37 3.062 12.382 -6.690 1.00 0.00 N ATOM 0 H LYS A 37 2.756 5.440 -5.848 1.00 0.00 H new ATOM 0 HA LYS A 37 4.493 7.406 -4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.468 7.082 -7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.859 7.776 -7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.402 9.569 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.459 9.099 -6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.362 10.722 -7.987 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.131 9.495 -8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.675 10.853 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.573 10.591 -5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.357 12.937 -6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.990 12.479 -6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.120 12.732 -7.667 1.00 0.00 H new ATOM 612 N THR A 38 1.229 7.326 -4.579 1.00 0.00 N ATOM 613 CA THR A 38 0.019 7.891 -3.998 1.00 0.00 C ATOM 614 C THR A 38 -0.337 7.176 -2.698 1.00 0.00 C ATOM 615 O THR A 38 -0.205 5.957 -2.595 1.00 0.00 O ATOM 616 CB THR A 38 -1.145 7.787 -4.985 1.00 0.00 C ATOM 617 OG1 THR A 38 -1.276 6.462 -5.468 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.995 8.700 -6.183 1.00 0.00 C ATOM 0 H THR A 38 1.084 6.458 -5.094 1.00 0.00 H new ATOM 0 HA THR A 38 0.205 8.943 -3.779 1.00 0.00 H new ATOM 0 HB THR A 38 -2.029 8.091 -4.424 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.027 6.416 -6.096 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.853 8.578 -6.844 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.941 9.735 -5.847 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.083 8.445 -6.723 1.00 0.00 H new ATOM 626 N VAL A 39 -0.787 7.941 -1.711 1.00 0.00 N ATOM 627 CA VAL A 39 -1.159 7.377 -0.417 1.00 0.00 C ATOM 628 C VAL A 39 -2.214 6.285 -0.580 1.00 0.00 C ATOM 629 O VAL A 39 -2.082 5.193 -0.027 1.00 0.00 O ATOM 630 CB VAL A 39 -1.695 8.465 0.536 1.00 0.00 C ATOM 631 CG1 VAL A 39 -2.020 7.875 1.902 1.00 0.00 C ATOM 632 CG2 VAL A 39 -0.688 9.599 0.665 1.00 0.00 C ATOM 0 H VAL A 39 -0.903 8.952 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.257 6.943 0.015 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.616 8.868 0.115 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.396 8.660 2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.778 7.100 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.118 7.442 2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.080 10.359 1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.249 9.210 1.062 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.511 10.042 -0.315 1.00 0.00 H new ATOM 642 N GLU A 40 -3.257 6.586 -1.346 1.00 0.00 N ATOM 643 CA GLU A 40 -4.330 5.627 -1.583 1.00 0.00 C ATOM 644 C GLU A 40 -3.806 4.394 -2.312 1.00 0.00 C ATOM 645 O GLU A 40 -4.183 3.265 -1.996 1.00 0.00 O ATOM 646 CB GLU A 40 -5.453 6.276 -2.392 1.00 0.00 C ATOM 647 CG GLU A 40 -6.847 5.908 -1.907 1.00 0.00 C ATOM 648 CD GLU A 40 -7.478 7.001 -1.066 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.520 8.158 -1.533 1.00 0.00 O ATOM 650 OE2 GLU A 40 -7.931 6.698 0.058 1.00 0.00 O ATOM 0 H GLU A 40 -3.382 7.484 -1.812 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.724 5.314 -0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.338 7.359 -2.352 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.352 5.983 -3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.485 5.702 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.794 4.990 -1.322 1.00 0.00 H new ATOM 657 N GLY A 41 -2.931 4.617 -3.288 1.00 0.00 N ATOM 658 CA GLY A 41 -2.365 3.517 -4.049 1.00 0.00 C ATOM 659 C GLY A 41 -1.674 2.495 -3.169 1.00 0.00 C ATOM 660 O GLY A 41 -1.642 1.306 -3.489 1.00 0.00 O ATOM 0 H GLY A 41 -2.603 5.542 -3.566 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.157 3.027 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.651 3.910 -4.773 1.00 0.00 H new ATOM 664 N VAL A 42 -1.117 2.958 -2.056 1.00 0.00 N ATOM 665 CA VAL A 42 -0.421 2.074 -1.129 1.00 0.00 C ATOM 666 C VAL A 42 -1.415 1.294 -0.273 1.00 0.00 C ATOM 667 O VAL A 42 -1.344 0.067 -0.183 1.00 0.00 O ATOM 668 CB VAL A 42 0.551 2.847 -0.201 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.772 2.001 0.135 1.00 0.00 C ATOM 670 CG2 VAL A 42 0.980 4.168 -0.831 1.00 0.00 C ATOM 0 H VAL A 42 -1.134 3.938 -1.774 1.00 0.00 H new ATOM 0 HA VAL A 42 0.162 1.383 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 42 0.018 3.067 0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.438 2.566 0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.455 1.090 0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.298 1.741 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.661 4.688 -0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.484 3.973 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.102 4.788 -1.009 1.00 0.00 H new ATOM 680 N TRP A 43 -2.346 2.015 0.349 1.00 0.00 N ATOM 681 CA TRP A 43 -3.358 1.385 1.192 1.00 0.00 C ATOM 682 C TRP A 43 -4.152 0.349 0.401 1.00 0.00 C ATOM 683 O TRP A 43 -4.519 -0.702 0.927 1.00 0.00 O ATOM 684 CB TRP A 43 -4.314 2.436 1.763 1.00 0.00 C ATOM 685 CG TRP A 43 -4.073 2.743 3.214 1.00 0.00 C ATOM 686 CD1 TRP A 43 -4.621 2.089 4.280 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.235 3.774 3.768 1.00 0.00 C ATOM 688 NE1 TRP A 43 -4.183 2.645 5.456 1.00 0.00 N ATOM 689 CE2 TRP A 43 -3.333 3.678 5.171 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.410 4.767 3.222 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.645 4.532 6.028 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -1.730 5.613 4.078 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.851 5.491 5.466 1.00 0.00 C ATOM 0 H TRP A 43 -2.420 3.030 0.285 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.845 0.886 2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.218 3.355 1.185 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.339 2.088 1.639 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.302 1.254 4.208 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.449 2.337 6.392 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.307 4.869 2.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.736 4.440 7.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.093 6.383 3.667 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.306 6.169 6.106 1.00 0.00 H new ATOM 704 N THR A 44 -4.421 0.659 -0.863 1.00 0.00 N ATOM 705 CA THR A 44 -5.178 -0.239 -1.728 1.00 0.00 C ATOM 706 C THR A 44 -4.388 -1.507 -2.033 1.00 0.00 C ATOM 707 O THR A 44 -4.938 -2.606 -2.013 1.00 0.00 O ATOM 708 CB THR A 44 -5.555 0.466 -3.031 1.00 0.00 C ATOM 709 OG1 THR A 44 -4.399 0.766 -3.793 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.312 1.759 -2.815 1.00 0.00 C ATOM 0 H THR A 44 -4.126 1.526 -1.312 1.00 0.00 H new ATOM 0 HA THR A 44 -6.088 -0.521 -1.199 1.00 0.00 H new ATOM 0 HB THR A 44 -6.205 -0.232 -3.559 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.638 0.907 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.548 2.208 -3.780 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.236 1.554 -2.274 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.698 2.448 -2.235 1.00 0.00 H new ATOM 718 N LEU A 45 -3.099 -1.355 -2.317 1.00 0.00 N ATOM 719 CA LEU A 45 -2.248 -2.502 -2.627 1.00 0.00 C ATOM 720 C LEU A 45 -2.296 -3.544 -1.507 1.00 0.00 C ATOM 721 O LEU A 45 -2.515 -4.731 -1.762 1.00 0.00 O ATOM 722 CB LEU A 45 -0.807 -2.052 -2.881 1.00 0.00 C ATOM 723 CG LEU A 45 -0.620 -1.185 -4.128 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.750 -0.528 -4.128 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.823 -2.010 -5.390 1.00 0.00 C ATOM 0 H LEU A 45 -2.621 -0.454 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.631 -2.967 -3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.456 -1.496 -2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.175 -2.936 -2.971 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.373 -0.397 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.860 0.083 -5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.852 0.102 -3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.522 -1.297 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.686 -1.375 -6.266 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.097 -2.823 -5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.832 -2.423 -5.396 1.00 0.00 H new ATOM 736 N LYS A 46 -2.107 -3.098 -0.265 1.00 0.00 N ATOM 737 CA LYS A 46 -2.143 -4.003 0.882 1.00 0.00 C ATOM 738 C LYS A 46 -3.549 -4.566 1.081 1.00 0.00 C ATOM 739 O LYS A 46 -3.742 -5.781 1.202 1.00 0.00 O ATOM 740 CB LYS A 46 -1.680 -3.280 2.151 1.00 0.00 C ATOM 741 CG LYS A 46 -2.480 -2.030 2.476 1.00 0.00 C ATOM 742 CD LYS A 46 -1.865 -1.264 3.636 1.00 0.00 C ATOM 743 CE LYS A 46 -2.874 -0.332 4.286 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.500 -0.945 5.491 1.00 0.00 N ATOM 0 H LYS A 46 -1.929 -2.122 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.463 -4.831 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.744 -3.969 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.630 -3.009 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.526 -1.387 1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.505 -2.306 2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.487 -1.967 4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.012 -0.687 3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.381 0.598 4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.650 -0.076 3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.131 -0.254 5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.049 -1.782 5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.758 -1.228 6.162 1.00 0.00 H new ATOM 758 N ASP A 47 -4.534 -3.671 1.107 1.00 0.00 N ATOM 759 CA ASP A 47 -5.927 -4.063 1.285 1.00 0.00 C ATOM 760 C ASP A 47 -6.408 -4.919 0.117 1.00 0.00 C ATOM 761 O ASP A 47 -7.350 -5.700 0.254 1.00 0.00 O ATOM 762 CB ASP A 47 -6.812 -2.823 1.421 1.00 0.00 C ATOM 763 CG ASP A 47 -6.755 -2.222 2.810 1.00 0.00 C ATOM 764 OD1 ASP A 47 -5.645 -2.134 3.376 1.00 0.00 O ATOM 765 OD2 ASP A 47 -7.822 -1.837 3.337 1.00 0.00 O ATOM 0 H ASP A 47 -4.391 -2.666 1.007 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.997 -4.655 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.500 -2.076 0.692 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.843 -3.088 1.185 1.00 0.00 H new ATOM 770 N GLU A 48 -5.761 -4.759 -1.031 1.00 0.00 N ATOM 771 CA GLU A 48 -6.123 -5.506 -2.228 1.00 0.00 C ATOM 772 C GLU A 48 -5.745 -6.975 -2.089 1.00 0.00 C ATOM 773 O GLU A 48 -6.483 -7.858 -2.526 1.00 0.00 O ATOM 774 CB GLU A 48 -5.442 -4.905 -3.460 1.00 0.00 C ATOM 775 CG GLU A 48 -5.716 -5.669 -4.746 1.00 0.00 C ATOM 776 CD GLU A 48 -5.118 -4.991 -5.964 1.00 0.00 C ATOM 777 OE1 GLU A 48 -3.962 -4.528 -5.878 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.808 -4.924 -7.003 1.00 0.00 O ATOM 0 H GLU A 48 -4.980 -4.116 -1.158 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.204 -5.438 -2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.776 -3.875 -3.582 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.366 -4.873 -3.290 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.310 -6.677 -4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.793 -5.770 -4.882 1.00 0.00 H new ATOM 785 N ILE A 49 -4.593 -7.236 -1.480 1.00 0.00 N ATOM 786 CA ILE A 49 -4.137 -8.609 -1.292 1.00 0.00 C ATOM 787 C ILE A 49 -5.017 -9.336 -0.286 1.00 0.00 C ATOM 788 O ILE A 49 -5.317 -10.518 -0.450 1.00 0.00 O ATOM 789 CB ILE A 49 -2.677 -8.686 -0.804 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.802 -7.640 -1.493 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.121 -10.081 -1.045 1.00 0.00 C ATOM 792 CD1 ILE A 49 -0.965 -6.835 -0.526 1.00 0.00 C ATOM 0 H ILE A 49 -3.963 -6.523 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.202 -9.085 -2.270 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.667 -8.475 0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.144 -8.138 -2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.437 -6.963 -2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.089 -10.126 -0.697 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.720 -10.811 -0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.155 -10.307 -2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.367 -6.110 -1.078 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.618 -6.310 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.305 -7.503 0.028 1.00 0.00 H new ATOM 804 N LYS A 50 -5.427 -8.624 0.759 1.00 0.00 N ATOM 805 CA LYS A 50 -6.273 -9.216 1.791 1.00 0.00 C ATOM 806 C LYS A 50 -7.703 -9.400 1.290 1.00 0.00 C ATOM 807 O LYS A 50 -8.427 -10.275 1.765 1.00 0.00 O ATOM 808 CB LYS A 50 -6.269 -8.350 3.050 1.00 0.00 C ATOM 809 CG LYS A 50 -5.117 -8.654 3.995 1.00 0.00 C ATOM 810 CD LYS A 50 -3.788 -8.179 3.427 1.00 0.00 C ATOM 811 CE LYS A 50 -3.241 -6.992 4.204 1.00 0.00 C ATOM 812 NZ LYS A 50 -4.182 -5.839 4.195 1.00 0.00 N ATOM 0 H LYS A 50 -5.190 -7.644 0.914 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.864 -10.197 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.222 -7.301 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.210 -8.491 3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.296 -8.171 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.071 -9.727 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.067 -8.996 3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.917 -7.902 2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.045 -7.292 5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.288 -6.685 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.687 -4.985 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.535 -5.686 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.982 -6.039 4.828 1.00 0.00 H new ATOM 826 N THR A 51 -8.103 -8.572 0.330 1.00 0.00 N ATOM 827 CA THR A 51 -9.447 -8.651 -0.231 1.00 0.00 C ATOM 828 C THR A 51 -9.513 -9.691 -1.347 1.00 0.00 C ATOM 829 O THR A 51 -10.560 -10.293 -1.584 1.00 0.00 O ATOM 830 CB THR A 51 -9.880 -7.285 -0.765 1.00 0.00 C ATOM 831 OG1 THR A 51 -8.848 -6.696 -1.533 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.256 -6.307 0.328 1.00 0.00 C ATOM 0 H THR A 51 -7.518 -7.841 -0.074 1.00 0.00 H new ATOM 0 HA THR A 51 -10.127 -8.955 0.564 1.00 0.00 H new ATOM 0 HB THR A 51 -10.762 -7.480 -1.375 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.376 -6.030 -0.991 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.553 -5.358 -0.119 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.086 -6.711 0.908 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.400 -6.147 0.983 1.00 0.00 H new