USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.315 K(o=-0.32,f=-2.8!) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.369) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 133:sc= -0.384 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 X(o=0,f=0) 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 100:sc= 1.19 USER MOD Single : A 46 LYS NZ :NH3+ -116:sc= 1.01 (180deg=-0.158) USER MOD Single : A 50 LYS NZ :NH3+ -159:sc= -2.12 (180deg=-3.15!) USER MOD Single : A 51 THR OG1 : rot -100:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 2.579 8.777 3.535 1.00 0.00 N ATOM 146 CA LEU A 9 3.030 7.526 2.935 1.00 0.00 C ATOM 147 C LEU A 9 3.567 6.610 4.014 1.00 0.00 C ATOM 148 O LEU A 9 3.230 5.428 4.078 1.00 0.00 O ATOM 149 CB LEU A 9 4.108 7.779 1.881 1.00 0.00 C ATOM 150 CG LEU A 9 3.579 8.157 0.495 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.697 9.657 0.268 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.323 7.394 -0.591 1.00 0.00 C ATOM 0 HA LEU A 9 2.180 7.053 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.761 8.577 2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.722 6.883 1.788 1.00 0.00 H new ATOM 0 HG LEU A 9 2.525 7.883 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.316 9.906 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.117 10.186 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.743 9.955 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.932 7.677 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.385 7.634 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.186 6.323 -0.442 1.00 0.00 H new ATOM 164 N LYS A 10 4.396 7.186 4.873 1.00 0.00 N ATOM 165 CA LYS A 10 4.995 6.466 5.985 1.00 0.00 C ATOM 166 C LYS A 10 3.947 5.611 6.692 1.00 0.00 C ATOM 167 O LYS A 10 4.230 4.499 7.141 1.00 0.00 O ATOM 168 CB LYS A 10 5.602 7.475 6.955 1.00 0.00 C ATOM 169 CG LYS A 10 7.119 7.406 7.037 1.00 0.00 C ATOM 170 CD LYS A 10 7.737 8.792 7.107 1.00 0.00 C ATOM 171 CE LYS A 10 9.036 8.864 6.320 1.00 0.00 C ATOM 172 NZ LYS A 10 9.655 10.216 6.391 1.00 0.00 N ATOM 0 H LYS A 10 4.672 8.166 4.818 1.00 0.00 H new ATOM 0 HA LYS A 10 5.775 5.802 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.308 8.480 6.651 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.185 7.308 7.948 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.411 6.832 7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.508 6.877 6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.032 9.526 6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.926 9.055 8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.736 8.124 6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.844 8.607 5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.538 10.223 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.998 10.920 5.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.862 10.451 7.383 1.00 0.00 H new ATOM 186 N GLN A 11 2.735 6.145 6.774 1.00 0.00 N ATOM 187 CA GLN A 11 1.626 5.450 7.411 1.00 0.00 C ATOM 188 C GLN A 11 1.142 4.306 6.526 1.00 0.00 C ATOM 189 O GLN A 11 0.833 3.217 7.013 1.00 0.00 O ATOM 190 CB GLN A 11 0.483 6.433 7.679 1.00 0.00 C ATOM 191 CG GLN A 11 -0.767 5.782 8.252 1.00 0.00 C ATOM 192 CD GLN A 11 -0.895 5.986 9.750 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.184 6.799 10.340 1.00 0.00 O ATOM 194 NE2 GLN A 11 -1.805 5.246 10.372 1.00 0.00 N ATOM 0 H GLN A 11 2.495 7.065 6.404 1.00 0.00 H new ATOM 0 HA GLN A 11 1.966 5.034 8.360 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.831 7.200 8.371 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.224 6.937 6.748 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.646 6.193 7.756 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.749 4.714 8.034 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.373 4.584 9.843 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.936 5.339 11.379 1.00 0.00 H new ATOM 203 N ALA A 12 1.083 4.562 5.222 1.00 0.00 N ATOM 204 CA ALA A 12 0.640 3.558 4.265 1.00 0.00 C ATOM 205 C ALA A 12 1.688 2.463 4.102 1.00 0.00 C ATOM 206 O ALA A 12 1.364 1.276 4.102 1.00 0.00 O ATOM 207 CB ALA A 12 0.335 4.205 2.924 1.00 0.00 C ATOM 0 H ALA A 12 1.337 5.458 4.806 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.272 3.100 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.005 3.442 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.452 4.948 3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.233 4.689 2.541 1.00 0.00 H new ATOM 213 N LYS A 13 2.947 2.869 3.963 1.00 0.00 N ATOM 214 CA LYS A 13 4.036 1.914 3.800 1.00 0.00 C ATOM 215 C LYS A 13 4.269 1.133 5.091 1.00 0.00 C ATOM 216 O LYS A 13 4.298 -0.099 5.087 1.00 0.00 O ATOM 217 CB LYS A 13 5.321 2.639 3.389 1.00 0.00 C ATOM 218 CG LYS A 13 5.146 3.544 2.181 1.00 0.00 C ATOM 219 CD LYS A 13 6.419 4.316 1.875 1.00 0.00 C ATOM 220 CE LYS A 13 7.225 3.647 0.773 1.00 0.00 C ATOM 221 NZ LYS A 13 7.988 2.472 1.278 1.00 0.00 N ATOM 0 H LYS A 13 3.236 3.847 3.960 1.00 0.00 H new ATOM 0 HA LYS A 13 3.757 1.211 3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.678 3.234 4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.092 1.900 3.171 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.865 2.946 1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.330 4.243 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.166 5.333 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.026 4.391 2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.554 3.329 -0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.916 4.370 0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.709 2.200 0.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.451 2.719 2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.337 1.675 1.432 1.00 0.00 H new ATOM 235 N GLU A 14 4.425 1.857 6.197 1.00 0.00 N ATOM 236 CA GLU A 14 4.647 1.219 7.499 1.00 0.00 C ATOM 237 C GLU A 14 3.571 0.174 7.768 1.00 0.00 C ATOM 238 O GLU A 14 3.857 -0.923 8.248 1.00 0.00 O ATOM 239 CB GLU A 14 4.661 2.250 8.639 1.00 0.00 C ATOM 240 CG GLU A 14 4.916 1.634 10.007 1.00 0.00 C ATOM 241 CD GLU A 14 4.098 2.292 11.102 1.00 0.00 C ATOM 242 OE1 GLU A 14 2.966 2.734 10.813 1.00 0.00 O ATOM 243 OE2 GLU A 14 4.590 2.364 12.247 1.00 0.00 O ATOM 0 H GLU A 14 4.403 2.876 6.222 1.00 0.00 H new ATOM 0 HA GLU A 14 5.623 0.736 7.464 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.430 2.996 8.435 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.705 2.774 8.657 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.681 0.570 9.972 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.976 1.719 10.248 1.00 0.00 H new ATOM 250 N GLU A 15 2.331 0.522 7.443 1.00 0.00 N ATOM 251 CA GLU A 15 1.207 -0.384 7.633 1.00 0.00 C ATOM 252 C GLU A 15 1.282 -1.537 6.640 1.00 0.00 C ATOM 253 O GLU A 15 0.879 -2.659 6.945 1.00 0.00 O ATOM 254 CB GLU A 15 -0.115 0.367 7.472 1.00 0.00 C ATOM 255 CG GLU A 15 -0.611 1.004 8.761 1.00 0.00 C ATOM 256 CD GLU A 15 -1.708 0.196 9.426 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.610 -1.049 9.429 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.664 0.808 9.945 1.00 0.00 O ATOM 0 H GLU A 15 2.080 1.427 7.046 1.00 0.00 H new ATOM 0 HA GLU A 15 1.257 -0.790 8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.007 1.143 6.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.873 -0.323 7.102 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.224 1.114 9.453 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.982 2.006 8.547 1.00 0.00 H new ATOM 265 N ALA A 16 1.803 -1.253 5.448 1.00 0.00 N ATOM 266 CA ALA A 16 1.934 -2.266 4.409 1.00 0.00 C ATOM 267 C ALA A 16 2.663 -3.500 4.935 1.00 0.00 C ATOM 268 O ALA A 16 2.228 -4.631 4.712 1.00 0.00 O ATOM 269 CB ALA A 16 2.655 -1.693 3.197 1.00 0.00 C ATOM 0 H ALA A 16 2.141 -0.329 5.180 1.00 0.00 H new ATOM 0 HA ALA A 16 0.933 -2.572 4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.745 -2.462 2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.088 -0.850 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.649 -1.356 3.491 1.00 0.00 H new ATOM 275 N ILE A 17 3.768 -3.277 5.645 1.00 0.00 N ATOM 276 CA ILE A 17 4.541 -4.388 6.209 1.00 0.00 C ATOM 277 C ILE A 17 3.830 -4.979 7.424 1.00 0.00 C ATOM 278 O ILE A 17 3.621 -6.188 7.508 1.00 0.00 O ATOM 279 CB ILE A 17 5.973 -3.971 6.631 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.701 -3.264 5.483 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.762 -5.195 7.075 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.371 -1.795 5.369 1.00 0.00 C ATOM 0 H ILE A 17 4.146 -2.351 5.843 1.00 0.00 H new ATOM 0 HA ILE A 17 4.621 -5.131 5.415 1.00 0.00 H new ATOM 0 HB ILE A 17 5.894 -3.273 7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.776 -3.376 5.623 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.448 -3.758 4.545 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.767 -4.893 7.370 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.261 -5.663 7.922 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.824 -5.906 6.251 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.923 -1.362 4.535 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.301 -1.675 5.198 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.650 -1.287 6.292 1.00 0.00 H new ATOM 294 N LYS A 18 3.460 -4.108 8.358 1.00 0.00 N ATOM 295 CA LYS A 18 2.769 -4.515 9.580 1.00 0.00 C ATOM 296 C LYS A 18 1.534 -5.337 9.250 1.00 0.00 C ATOM 297 O LYS A 18 1.331 -6.417 9.806 1.00 0.00 O ATOM 298 CB LYS A 18 2.376 -3.283 10.397 1.00 0.00 C ATOM 299 CG LYS A 18 1.618 -3.613 11.676 1.00 0.00 C ATOM 300 CD LYS A 18 2.535 -3.593 12.888 1.00 0.00 C ATOM 301 CE LYS A 18 3.310 -4.895 13.026 1.00 0.00 C ATOM 302 NZ LYS A 18 2.831 -5.706 14.180 1.00 0.00 N ATOM 0 H LYS A 18 3.629 -3.104 8.291 1.00 0.00 H new ATOM 0 HA LYS A 18 3.447 -5.132 10.170 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.277 -2.725 10.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.761 -2.629 9.779 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.811 -2.894 11.817 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.157 -4.596 11.583 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.233 -2.761 12.803 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.945 -3.423 13.789 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.212 -5.475 12.109 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.370 -4.675 13.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.384 -6.585 14.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.948 -5.162 15.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.826 -5.938 14.048 1.00 0.00 H new ATOM 316 N GLU A 19 0.717 -4.831 8.332 1.00 0.00 N ATOM 317 CA GLU A 19 -0.480 -5.547 7.926 1.00 0.00 C ATOM 318 C GLU A 19 -0.084 -6.909 7.393 1.00 0.00 C ATOM 319 O GLU A 19 -0.674 -7.925 7.755 1.00 0.00 O ATOM 320 CB GLU A 19 -1.260 -4.757 6.874 1.00 0.00 C ATOM 321 CG GLU A 19 -1.747 -3.406 7.372 1.00 0.00 C ATOM 322 CD GLU A 19 -3.087 -3.492 8.077 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.121 -3.971 9.229 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.102 -3.082 7.476 1.00 0.00 O ATOM 0 H GLU A 19 0.862 -3.938 7.861 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.133 -5.673 8.789 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.627 -4.607 6.000 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.117 -5.347 6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.008 -2.987 8.055 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.828 -2.720 6.529 1.00 0.00 H new ATOM 331 N LEU A 20 0.955 -6.930 6.565 1.00 0.00 N ATOM 332 CA LEU A 20 1.461 -8.177 6.033 1.00 0.00 C ATOM 333 C LEU A 20 1.976 -9.034 7.182 1.00 0.00 C ATOM 334 O LEU A 20 1.919 -10.262 7.136 1.00 0.00 O ATOM 335 CB LEU A 20 2.582 -7.903 5.042 1.00 0.00 C ATOM 336 CG LEU A 20 2.476 -8.688 3.741 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.635 -7.910 2.747 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.859 -8.977 3.182 1.00 0.00 C ATOM 0 H LEU A 20 1.457 -6.099 6.253 1.00 0.00 H new ATOM 0 HA LEU A 20 0.661 -8.705 5.514 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.593 -6.838 4.810 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.535 -8.136 5.516 1.00 0.00 H new ATOM 0 HG LEU A 20 1.991 -9.645 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.559 -8.472 1.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.638 -7.753 3.158 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.103 -6.945 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.766 -9.539 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.377 -8.038 2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.428 -9.563 3.904 1.00 0.00 H new ATOM 350 N VAL A 21 2.472 -8.359 8.220 1.00 0.00 N ATOM 351 CA VAL A 21 2.995 -9.040 9.398 1.00 0.00 C ATOM 352 C VAL A 21 1.862 -9.627 10.233 1.00 0.00 C ATOM 353 O VAL A 21 2.007 -10.694 10.831 1.00 0.00 O ATOM 354 CB VAL A 21 3.850 -8.112 10.295 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.479 -8.908 11.430 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.921 -7.409 9.475 1.00 0.00 C ATOM 0 H VAL A 21 2.521 -7.341 8.266 1.00 0.00 H new ATOM 0 HA VAL A 21 3.638 -9.837 9.025 1.00 0.00 H new ATOM 0 HB VAL A 21 3.199 -7.351 10.725 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.077 -8.243 12.053 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.694 -9.362 12.034 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.117 -9.689 11.017 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.510 -6.762 10.125 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.573 -8.152 9.015 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.448 -6.809 8.697 1.00 0.00 H new ATOM 366 N ASP A 22 0.731 -8.923 10.277 1.00 0.00 N ATOM 367 CA ASP A 22 -0.422 -9.379 11.045 1.00 0.00 C ATOM 368 C ASP A 22 -1.350 -10.248 10.199 1.00 0.00 C ATOM 369 O ASP A 22 -2.184 -10.979 10.734 1.00 0.00 O ATOM 370 CB ASP A 22 -1.193 -8.181 11.603 1.00 0.00 C ATOM 371 CG ASP A 22 -0.430 -7.460 12.694 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.054 -8.114 13.690 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.205 -6.238 12.553 1.00 0.00 O ATOM 0 H ASP A 22 0.591 -8.037 9.791 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.052 -9.986 11.871 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.410 -7.484 10.794 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.151 -8.521 11.997 1.00 0.00 H new ATOM 378 N ALA A 23 -1.210 -10.160 8.880 1.00 0.00 N ATOM 379 CA ALA A 23 -2.046 -10.937 7.973 1.00 0.00 C ATOM 380 C ALA A 23 -1.288 -12.130 7.398 1.00 0.00 C ATOM 381 O ALA A 23 -1.790 -13.254 7.401 1.00 0.00 O ATOM 382 CB ALA A 23 -2.566 -10.051 6.849 1.00 0.00 C ATOM 0 H ALA A 23 -0.527 -9.560 8.417 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.890 -11.323 8.544 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.189 -10.642 6.178 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.157 -9.238 7.270 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.725 -9.638 6.293 1.00 0.00 H new ATOM 388 N GLY A 24 -0.082 -11.879 6.899 1.00 0.00 N ATOM 389 CA GLY A 24 0.716 -12.945 6.323 1.00 0.00 C ATOM 390 C GLY A 24 0.215 -13.357 4.952 1.00 0.00 C ATOM 391 O GLY A 24 -0.457 -14.373 4.812 1.00 0.00 O ATOM 0 H GLY A 24 0.356 -10.958 6.883 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.753 -12.620 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.701 -13.808 6.988 1.00 0.00 H new ATOM 395 N THR A 25 0.533 -12.554 3.943 1.00 0.00 N ATOM 396 CA THR A 25 0.106 -12.831 2.577 1.00 0.00 C ATOM 397 C THR A 25 1.248 -12.617 1.593 1.00 0.00 C ATOM 398 O THR A 25 2.350 -12.227 1.977 1.00 0.00 O ATOM 399 CB THR A 25 -1.083 -11.939 2.210 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.755 -12.440 1.065 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.694 -10.500 1.934 1.00 0.00 C ATOM 0 H THR A 25 1.087 -11.704 4.046 1.00 0.00 H new ATOM 0 HA THR A 25 -0.199 -13.876 2.519 1.00 0.00 H new ATOM 0 HB THR A 25 -1.735 -11.955 3.083 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.721 -12.451 1.231 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.584 -9.925 1.680 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.227 -10.073 2.821 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.009 -10.466 1.102 1.00 0.00 H new ATOM 409 N ALA A 26 0.972 -12.875 0.320 1.00 0.00 N ATOM 410 CA ALA A 26 1.962 -12.712 -0.733 1.00 0.00 C ATOM 411 C ALA A 26 2.689 -11.382 -0.615 1.00 0.00 C ATOM 412 O ALA A 26 2.209 -10.357 -1.100 1.00 0.00 O ATOM 413 CB ALA A 26 1.295 -12.840 -2.092 1.00 0.00 C ATOM 0 H ALA A 26 0.063 -13.200 -0.008 1.00 0.00 H new ATOM 0 HA ALA A 26 2.707 -13.500 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.041 -12.717 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.835 -13.824 -2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.530 -12.071 -2.196 1.00 0.00 H new ATOM 419 N GLU A 27 3.845 -11.396 0.036 1.00 0.00 N ATOM 420 CA GLU A 27 4.639 -10.187 0.225 1.00 0.00 C ATOM 421 C GLU A 27 4.913 -9.511 -1.114 1.00 0.00 C ATOM 422 O GLU A 27 5.064 -8.294 -1.175 1.00 0.00 O ATOM 423 CB GLU A 27 5.966 -10.520 0.919 1.00 0.00 C ATOM 424 CG GLU A 27 5.836 -11.532 2.049 1.00 0.00 C ATOM 425 CD GLU A 27 6.568 -11.095 3.306 1.00 0.00 C ATOM 426 OE1 GLU A 27 6.695 -9.880 3.529 1.00 0.00 O ATOM 427 OE2 GLU A 27 7.020 -11.984 4.061 1.00 0.00 O ATOM 0 H GLU A 27 4.256 -12.236 0.444 1.00 0.00 H new ATOM 0 HA GLU A 27 4.071 -9.503 0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.665 -10.906 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.398 -9.601 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.781 -11.681 2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.229 -12.493 1.719 1.00 0.00 H new ATOM 434 N LYS A 28 4.969 -10.297 -2.185 1.00 0.00 N ATOM 435 CA LYS A 28 5.212 -9.748 -3.518 1.00 0.00 C ATOM 436 C LYS A 28 4.394 -8.486 -3.732 1.00 0.00 C ATOM 437 O LYS A 28 4.844 -7.535 -4.377 1.00 0.00 O ATOM 438 CB LYS A 28 4.868 -10.786 -4.594 1.00 0.00 C ATOM 439 CG LYS A 28 5.415 -12.172 -4.302 1.00 0.00 C ATOM 440 CD LYS A 28 4.308 -13.136 -3.912 1.00 0.00 C ATOM 441 CE LYS A 28 3.337 -13.366 -5.060 1.00 0.00 C ATOM 442 NZ LYS A 28 3.492 -14.721 -5.661 1.00 0.00 N ATOM 0 H LYS A 28 4.850 -11.310 -2.158 1.00 0.00 H new ATOM 0 HA LYS A 28 6.270 -9.496 -3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.784 -10.847 -4.695 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.259 -10.445 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.936 -12.551 -5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.148 -12.113 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.744 -14.087 -3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.768 -12.742 -3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.315 -13.244 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.497 -12.609 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.812 -14.836 -6.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.459 -14.829 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.314 -15.445 -4.936 1.00 0.00 H new ATOM 456 N TYR A 29 3.191 -8.474 -3.165 1.00 0.00 N ATOM 457 CA TYR A 29 2.314 -7.322 -3.273 1.00 0.00 C ATOM 458 C TYR A 29 2.852 -6.165 -2.434 1.00 0.00 C ATOM 459 O TYR A 29 2.868 -5.019 -2.881 1.00 0.00 O ATOM 460 CB TYR A 29 0.896 -7.688 -2.834 1.00 0.00 C ATOM 461 CG TYR A 29 -0.130 -7.542 -3.920 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.332 -6.332 -4.565 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.896 -8.627 -4.298 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.278 -6.212 -5.565 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.839 -8.519 -5.290 1.00 0.00 C ATOM 466 CZ TYR A 29 -2.031 -7.311 -5.924 1.00 0.00 C ATOM 467 OH TYR A 29 -2.975 -7.198 -6.919 1.00 0.00 O ATOM 0 H TYR A 29 2.805 -9.250 -2.627 1.00 0.00 H new ATOM 0 HA TYR A 29 2.281 -7.007 -4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.890 -8.718 -2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.612 -7.057 -1.991 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.257 -5.472 -4.282 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.751 -9.577 -3.805 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.427 -5.265 -6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.429 -9.379 -5.573 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.417 -8.063 -7.051 1.00 0.00 H new ATOM 477 N ILE A 30 3.310 -6.475 -1.220 1.00 0.00 N ATOM 478 CA ILE A 30 3.866 -5.455 -0.340 1.00 0.00 C ATOM 479 C ILE A 30 5.083 -4.810 -1.004 1.00 0.00 C ATOM 480 O ILE A 30 5.338 -3.619 -0.839 1.00 0.00 O ATOM 481 CB ILE A 30 4.236 -6.034 1.058 1.00 0.00 C ATOM 482 CG1 ILE A 30 4.329 -4.922 2.114 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.537 -6.832 1.022 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.369 -3.868 1.805 1.00 0.00 C ATOM 0 H ILE A 30 3.306 -7.417 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 30 3.103 -4.694 -0.175 1.00 0.00 H new ATOM 0 HB ILE A 30 3.432 -6.716 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.355 -4.441 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.557 -5.371 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.756 -7.217 2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.434 -7.665 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.352 -6.185 0.696 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.374 -3.119 2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.352 -4.335 1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.132 -3.390 0.854 1.00 0.00 H new ATOM 496 N LYS A 31 5.810 -5.606 -1.779 1.00 0.00 N ATOM 497 CA LYS A 31 6.980 -5.114 -2.491 1.00 0.00 C ATOM 498 C LYS A 31 6.552 -4.110 -3.554 1.00 0.00 C ATOM 499 O LYS A 31 7.278 -3.164 -3.862 1.00 0.00 O ATOM 500 CB LYS A 31 7.740 -6.273 -3.137 1.00 0.00 C ATOM 501 CG LYS A 31 9.122 -5.888 -3.642 1.00 0.00 C ATOM 502 CD LYS A 31 9.129 -5.673 -5.150 1.00 0.00 C ATOM 503 CE LYS A 31 10.204 -6.502 -5.828 1.00 0.00 C ATOM 504 NZ LYS A 31 10.324 -6.179 -7.275 1.00 0.00 N ATOM 0 H LYS A 31 5.609 -6.595 -1.929 1.00 0.00 H new ATOM 0 HA LYS A 31 7.643 -4.621 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.839 -7.081 -2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.154 -6.662 -3.969 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.452 -4.977 -3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.836 -6.670 -3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.154 -5.936 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.292 -4.617 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.161 -6.327 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.974 -7.561 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.069 -6.767 -7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.418 -6.370 -7.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.569 -5.174 -7.387 1.00 0.00 H new ATOM 518 N LEU A 32 5.356 -4.317 -4.099 1.00 0.00 N ATOM 519 CA LEU A 32 4.813 -3.427 -5.117 1.00 0.00 C ATOM 520 C LEU A 32 4.464 -2.067 -4.518 1.00 0.00 C ATOM 521 O LEU A 32 4.551 -1.040 -5.193 1.00 0.00 O ATOM 522 CB LEU A 32 3.569 -4.052 -5.759 1.00 0.00 C ATOM 523 CG LEU A 32 3.531 -3.995 -7.287 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.685 -4.791 -7.879 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.200 -4.516 -7.807 1.00 0.00 C ATOM 0 H LEU A 32 4.745 -5.095 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 32 5.574 -3.282 -5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.503 -5.095 -5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.685 -3.547 -5.370 1.00 0.00 H new ATOM 0 HG LEU A 32 3.637 -2.955 -7.596 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.642 -4.739 -8.967 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.630 -4.373 -7.533 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.610 -5.831 -7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.191 -4.468 -8.896 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.064 -5.549 -7.488 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.390 -3.904 -7.410 1.00 0.00 H new ATOM 537 N ILE A 33 4.067 -2.067 -3.248 1.00 0.00 N ATOM 538 CA ILE A 33 3.703 -0.831 -2.560 1.00 0.00 C ATOM 539 C ILE A 33 4.943 -0.013 -2.209 1.00 0.00 C ATOM 540 O ILE A 33 4.890 1.215 -2.144 1.00 0.00 O ATOM 541 CB ILE A 33 2.863 -1.104 -1.282 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.760 -1.310 -0.055 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.963 -2.312 -1.485 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.945 -0.059 0.776 1.00 0.00 C ATOM 0 H ILE A 33 3.989 -2.907 -2.675 1.00 0.00 H new ATOM 0 HA ILE A 33 3.086 -0.255 -3.249 1.00 0.00 H new ATOM 0 HB ILE A 33 2.242 -0.227 -1.100 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.331 -2.092 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.736 -1.665 -0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.382 -2.489 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.287 -2.126 -2.320 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.574 -3.189 -1.701 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.590 -0.279 1.626 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.403 0.719 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.975 0.285 1.136 1.00 0.00 H new ATOM 556 N ALA A 34 6.060 -0.699 -1.981 1.00 0.00 N ATOM 557 CA ALA A 34 7.312 -0.033 -1.636 1.00 0.00 C ATOM 558 C ALA A 34 7.645 1.071 -2.636 1.00 0.00 C ATOM 559 O ALA A 34 8.273 2.071 -2.288 1.00 0.00 O ATOM 560 CB ALA A 34 8.446 -1.044 -1.569 1.00 0.00 C ATOM 0 H ALA A 34 6.123 -1.716 -2.029 1.00 0.00 H new ATOM 0 HA ALA A 34 7.189 0.427 -0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.374 -0.533 -1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.221 -1.793 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.557 -1.531 -2.538 1.00 0.00 H new ATOM 566 N ASN A 35 7.216 0.883 -3.883 1.00 0.00 N ATOM 567 CA ASN A 35 7.465 1.864 -4.934 1.00 0.00 C ATOM 568 C ASN A 35 6.284 2.823 -5.085 1.00 0.00 C ATOM 569 O ASN A 35 6.331 3.756 -5.882 1.00 0.00 O ATOM 570 CB ASN A 35 7.737 1.153 -6.261 1.00 0.00 C ATOM 571 CG ASN A 35 9.158 1.352 -6.738 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.478 2.364 -7.369 1.00 0.00 O ATOM 573 ND2 ASN A 35 10.024 0.389 -6.446 1.00 0.00 N ATOM 0 H ASN A 35 6.695 0.061 -4.188 1.00 0.00 H new ATOM 0 HA ASN A 35 8.341 2.448 -4.652 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.541 0.087 -6.146 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.047 1.525 -7.018 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.996 0.469 -6.745 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.718 -0.431 -5.922 1.00 0.00 H new ATOM 580 N ALA A 36 5.223 2.590 -4.315 1.00 0.00 N ATOM 581 CA ALA A 36 4.037 3.434 -4.367 1.00 0.00 C ATOM 582 C ALA A 36 4.392 4.901 -4.147 1.00 0.00 C ATOM 583 O ALA A 36 5.153 5.236 -3.241 1.00 0.00 O ATOM 584 CB ALA A 36 3.018 2.976 -3.333 1.00 0.00 C ATOM 0 H ALA A 36 5.163 1.821 -3.647 1.00 0.00 H new ATOM 0 HA ALA A 36 3.600 3.340 -5.361 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.137 3.615 -3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.730 1.945 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.457 3.039 -2.337 1.00 0.00 H new ATOM 590 N LYS A 37 3.830 5.770 -4.981 1.00 0.00 N ATOM 591 CA LYS A 37 4.081 7.200 -4.866 1.00 0.00 C ATOM 592 C LYS A 37 2.881 7.917 -4.271 1.00 0.00 C ATOM 593 O LYS A 37 3.022 8.929 -3.585 1.00 0.00 O ATOM 594 CB LYS A 37 4.417 7.804 -6.236 1.00 0.00 C ATOM 595 CG LYS A 37 5.101 9.159 -6.149 1.00 0.00 C ATOM 596 CD LYS A 37 4.500 10.158 -7.132 1.00 0.00 C ATOM 597 CE LYS A 37 3.571 11.136 -6.428 1.00 0.00 C ATOM 598 NZ LYS A 37 2.606 11.760 -7.376 1.00 0.00 N ATOM 0 H LYS A 37 3.201 5.510 -5.740 1.00 0.00 H new ATOM 0 HA LYS A 37 4.934 7.333 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.062 7.114 -6.780 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.499 7.906 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.011 9.548 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.165 9.043 -6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.299 10.707 -7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.950 9.623 -7.906 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.024 10.616 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.161 11.915 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.990 12.420 -6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.128 12.277 -8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.026 11.019 -7.819 1.00 0.00 H new ATOM 612 N THR A 38 1.695 7.376 -4.529 1.00 0.00 N ATOM 613 CA THR A 38 0.462 7.952 -4.008 1.00 0.00 C ATOM 614 C THR A 38 -0.033 7.156 -2.805 1.00 0.00 C ATOM 615 O THR A 38 0.047 5.928 -2.786 1.00 0.00 O ATOM 616 CB THR A 38 -0.614 7.978 -5.095 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.025 7.954 -6.383 1.00 0.00 O ATOM 618 CG2 THR A 38 -1.507 9.198 -5.023 1.00 0.00 C ATOM 0 H THR A 38 1.562 6.539 -5.096 1.00 0.00 H new ATOM 0 HA THR A 38 0.668 8.974 -3.691 1.00 0.00 H new ATOM 0 HB THR A 38 -1.222 7.090 -4.921 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.729 7.969 -7.065 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.248 9.154 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.014 9.221 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.903 10.098 -5.137 1.00 0.00 H new ATOM 626 N VAL A 39 -0.541 7.861 -1.799 1.00 0.00 N ATOM 627 CA VAL A 39 -1.042 7.219 -0.591 1.00 0.00 C ATOM 628 C VAL A 39 -2.091 6.161 -0.921 1.00 0.00 C ATOM 629 O VAL A 39 -2.081 5.066 -0.361 1.00 0.00 O ATOM 630 CB VAL A 39 -1.658 8.245 0.379 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.572 9.113 0.996 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.694 9.100 -0.334 1.00 0.00 C ATOM 0 H VAL A 39 -0.616 8.878 -1.798 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.186 6.743 -0.112 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.159 7.704 1.182 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.025 9.832 1.679 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.129 8.484 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.041 9.646 0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.118 9.819 0.368 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.221 9.633 -1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.487 8.462 -0.723 1.00 0.00 H new ATOM 642 N GLU A 40 -2.994 6.496 -1.837 1.00 0.00 N ATOM 643 CA GLU A 40 -4.050 5.575 -2.244 1.00 0.00 C ATOM 644 C GLU A 40 -3.465 4.313 -2.867 1.00 0.00 C ATOM 645 O GLU A 40 -3.855 3.198 -2.516 1.00 0.00 O ATOM 646 CB GLU A 40 -4.999 6.259 -3.232 1.00 0.00 C ATOM 647 CG GLU A 40 -6.389 6.508 -2.667 1.00 0.00 C ATOM 648 CD GLU A 40 -6.726 7.983 -2.573 1.00 0.00 C ATOM 649 OE1 GLU A 40 -5.796 8.795 -2.377 1.00 0.00 O ATOM 650 OE2 GLU A 40 -7.920 8.328 -2.696 1.00 0.00 O ATOM 0 H GLU A 40 -3.016 7.399 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.610 5.288 -1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.565 7.210 -3.540 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.085 5.643 -4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.127 6.010 -3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.460 6.059 -1.676 1.00 0.00 H new ATOM 657 N GLY A 41 -2.528 4.491 -3.792 1.00 0.00 N ATOM 658 CA GLY A 41 -1.907 3.356 -4.449 1.00 0.00 C ATOM 659 C GLY A 41 -1.301 2.376 -3.463 1.00 0.00 C ATOM 660 O GLY A 41 -1.248 1.171 -3.726 1.00 0.00 O ATOM 0 H GLY A 41 -2.187 5.402 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.650 2.841 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.131 3.712 -5.126 1.00 0.00 H new ATOM 664 N VAL A 42 -0.850 2.887 -2.324 1.00 0.00 N ATOM 665 CA VAL A 42 -0.246 2.043 -1.297 1.00 0.00 C ATOM 666 C VAL A 42 -1.326 1.365 -0.464 1.00 0.00 C ATOM 667 O VAL A 42 -1.308 0.149 -0.275 1.00 0.00 O ATOM 668 CB VAL A 42 0.696 2.839 -0.355 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.893 1.993 0.061 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.165 4.136 -1.007 1.00 0.00 C ATOM 0 H VAL A 42 -0.890 3.878 -2.087 1.00 0.00 H new ATOM 0 HA VAL A 42 0.351 1.295 -1.819 1.00 0.00 H new ATOM 0 HB VAL A 42 0.126 3.095 0.538 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.537 2.574 0.721 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.545 1.103 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.454 1.696 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.823 4.670 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.706 3.907 -1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.301 4.759 -1.241 1.00 0.00 H new ATOM 680 N TRP A 43 -2.276 2.160 0.022 1.00 0.00 N ATOM 681 CA TRP A 43 -3.372 1.632 0.824 1.00 0.00 C ATOM 682 C TRP A 43 -4.189 0.628 0.017 1.00 0.00 C ATOM 683 O TRP A 43 -4.802 -0.282 0.574 1.00 0.00 O ATOM 684 CB TRP A 43 -4.278 2.771 1.303 1.00 0.00 C ATOM 685 CG TRP A 43 -3.634 3.669 2.309 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.322 4.990 2.160 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.226 3.306 3.625 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.740 5.469 3.311 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.672 4.451 4.227 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.281 2.121 4.351 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.173 4.439 5.526 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.786 2.106 5.641 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.239 3.260 6.218 1.00 0.00 C ATOM 0 H TRP A 43 -2.308 3.169 -0.126 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.948 1.126 1.691 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.585 3.365 0.442 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.183 2.346 1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.505 5.573 1.270 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.413 6.424 3.459 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.703 1.228 3.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.749 5.327 5.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.821 1.191 6.213 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.862 3.218 7.229 1.00 0.00 H new ATOM 704 N THR A 44 -4.194 0.806 -1.301 1.00 0.00 N ATOM 705 CA THR A 44 -4.934 -0.078 -2.191 1.00 0.00 C ATOM 706 C THR A 44 -4.228 -1.421 -2.348 1.00 0.00 C ATOM 707 O THR A 44 -4.855 -2.474 -2.255 1.00 0.00 O ATOM 708 CB THR A 44 -5.115 0.578 -3.562 1.00 0.00 C ATOM 709 OG1 THR A 44 -5.759 1.834 -3.435 1.00 0.00 O ATOM 710 CG2 THR A 44 -5.928 -0.259 -4.526 1.00 0.00 C ATOM 0 H THR A 44 -3.692 1.557 -1.775 1.00 0.00 H new ATOM 0 HA THR A 44 -5.913 -0.256 -1.746 1.00 0.00 H new ATOM 0 HB THR A 44 -4.108 0.688 -3.964 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.090 2.550 -3.470 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.017 0.265 -5.477 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.432 -1.216 -4.684 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.921 -0.430 -4.111 1.00 0.00 H new ATOM 718 N LEU A 45 -2.919 -1.380 -2.593 1.00 0.00 N ATOM 719 CA LEU A 45 -2.140 -2.604 -2.767 1.00 0.00 C ATOM 720 C LEU A 45 -2.273 -3.523 -1.551 1.00 0.00 C ATOM 721 O LEU A 45 -2.609 -4.701 -1.689 1.00 0.00 O ATOM 722 CB LEU A 45 -0.666 -2.276 -3.037 1.00 0.00 C ATOM 723 CG LEU A 45 -0.395 -1.585 -4.376 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.977 -0.928 -4.373 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.518 -2.571 -5.525 1.00 0.00 C ATOM 0 H LEU A 45 -2.379 -0.519 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.540 -3.133 -3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.298 -1.637 -2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.090 -3.201 -2.999 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.145 -0.806 -4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.150 -0.443 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.023 -0.185 -3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.743 -1.686 -4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.321 -2.059 -6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.205 -3.376 -5.392 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.526 -2.987 -5.541 1.00 0.00 H new ATOM 736 N LYS A 46 -2.022 -2.983 -0.359 1.00 0.00 N ATOM 737 CA LYS A 46 -2.128 -3.765 0.873 1.00 0.00 C ATOM 738 C LYS A 46 -3.558 -4.272 1.065 1.00 0.00 C ATOM 739 O LYS A 46 -3.791 -5.469 1.267 1.00 0.00 O ATOM 740 CB LYS A 46 -1.710 -2.917 2.079 1.00 0.00 C ATOM 741 CG LYS A 46 -2.316 -1.521 2.093 1.00 0.00 C ATOM 742 CD LYS A 46 -3.434 -1.408 3.116 1.00 0.00 C ATOM 743 CE LYS A 46 -2.886 -1.162 4.512 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.973 -1.064 5.526 1.00 0.00 N ATOM 0 H LYS A 46 -1.745 -2.011 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.460 -4.622 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.998 -3.436 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.623 -2.831 2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.540 -0.789 2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.703 -1.281 1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.103 -0.594 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.027 -2.323 3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.208 -1.971 4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.302 -0.242 4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.981 -0.108 5.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.889 -1.254 5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.809 -1.762 6.279 1.00 0.00 H new ATOM 758 N ASP A 47 -4.512 -3.348 0.995 1.00 0.00 N ATOM 759 CA ASP A 47 -5.921 -3.681 1.156 1.00 0.00 C ATOM 760 C ASP A 47 -6.404 -4.612 0.045 1.00 0.00 C ATOM 761 O ASP A 47 -7.375 -5.347 0.215 1.00 0.00 O ATOM 762 CB ASP A 47 -6.767 -2.406 1.169 1.00 0.00 C ATOM 763 CG ASP A 47 -6.609 -1.621 2.455 1.00 0.00 C ATOM 764 OD1 ASP A 47 -6.371 -2.247 3.509 1.00 0.00 O ATOM 765 OD2 ASP A 47 -6.717 -0.377 2.408 1.00 0.00 O ATOM 0 H ASP A 47 -4.332 -2.358 0.827 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.034 -4.200 2.108 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.484 -1.777 0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.816 -2.668 1.033 1.00 0.00 H new ATOM 770 N GLU A 48 -5.723 -4.565 -1.094 1.00 0.00 N ATOM 771 CA GLU A 48 -6.083 -5.396 -2.237 1.00 0.00 C ATOM 772 C GLU A 48 -5.748 -6.860 -1.981 1.00 0.00 C ATOM 773 O GLU A 48 -6.398 -7.758 -2.515 1.00 0.00 O ATOM 774 CB GLU A 48 -5.367 -4.909 -3.499 1.00 0.00 C ATOM 775 CG GLU A 48 -6.181 -3.923 -4.319 1.00 0.00 C ATOM 776 CD GLU A 48 -7.128 -4.607 -5.286 1.00 0.00 C ATOM 777 OE1 GLU A 48 -8.108 -5.226 -4.819 1.00 0.00 O ATOM 778 OE2 GLU A 48 -6.889 -4.525 -6.509 1.00 0.00 O ATOM 0 H GLU A 48 -4.917 -3.959 -1.251 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.160 -5.312 -2.384 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.425 -4.441 -3.214 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.120 -5.769 -4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.754 -3.284 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.505 -3.275 -4.876 1.00 0.00 H new ATOM 785 N ILE A 49 -4.727 -7.098 -1.164 1.00 0.00 N ATOM 786 CA ILE A 49 -4.317 -8.459 -0.846 1.00 0.00 C ATOM 787 C ILE A 49 -5.199 -9.060 0.238 1.00 0.00 C ATOM 788 O ILE A 49 -5.478 -10.259 0.227 1.00 0.00 O ATOM 789 CB ILE A 49 -2.849 -8.535 -0.380 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.965 -7.572 -1.175 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.334 -9.959 -0.514 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.063 -6.731 -0.298 1.00 0.00 C ATOM 0 H ILE A 49 -4.172 -6.371 -0.713 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.422 -9.028 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.808 -8.238 0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.353 -8.143 -1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.599 -6.914 -1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.297 -10.003 -0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.940 -10.624 0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.396 -10.272 -1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.462 -6.070 -0.922 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.670 -6.135 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.406 -7.382 0.278 1.00 0.00 H new ATOM 804 N LYS A 50 -5.636 -8.226 1.177 1.00 0.00 N ATOM 805 CA LYS A 50 -6.486 -8.701 2.266 1.00 0.00 C ATOM 806 C LYS A 50 -7.907 -8.962 1.774 1.00 0.00 C ATOM 807 O LYS A 50 -8.614 -9.814 2.315 1.00 0.00 O ATOM 808 CB LYS A 50 -6.508 -7.694 3.416 1.00 0.00 C ATOM 809 CG LYS A 50 -5.315 -7.810 4.350 1.00 0.00 C ATOM 810 CD LYS A 50 -4.072 -7.171 3.754 1.00 0.00 C ATOM 811 CE LYS A 50 -2.811 -7.931 4.138 1.00 0.00 C ATOM 812 NZ LYS A 50 -1.898 -7.104 4.973 1.00 0.00 N ATOM 0 H LYS A 50 -5.420 -7.230 1.207 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.067 -9.639 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.539 -6.685 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.424 -7.832 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.550 -7.332 5.301 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.119 -8.861 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.163 -7.141 2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.994 -6.139 4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.083 -8.834 4.684 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.289 -8.249 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.934 -7.490 4.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.898 -6.125 4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.223 -7.118 5.961 1.00 0.00 H new ATOM 826 N THR A 51 -8.322 -8.224 0.750 1.00 0.00 N ATOM 827 CA THR A 51 -9.660 -8.380 0.188 1.00 0.00 C ATOM 828 C THR A 51 -9.617 -9.193 -1.102 1.00 0.00 C ATOM 829 O THR A 51 -10.577 -9.882 -1.445 1.00 0.00 O ATOM 830 CB THR A 51 -10.288 -7.012 -0.078 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.438 -6.217 -0.886 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.581 -6.232 1.186 1.00 0.00 C ATOM 0 H THR A 51 -7.752 -7.512 0.292 1.00 0.00 H new ATOM 0 HA THR A 51 -10.271 -8.916 0.914 1.00 0.00 H new ATOM 0 HB THR A 51 -11.231 -7.221 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.947 -5.585 -0.321 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.025 -5.271 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.275 -6.796 1.809 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.654 -6.066 1.734 1.00 0.00 H new