USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 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 8 ASN : amide:sc=-0.00489 K(o=-0.0049,f=-0.91) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00335) USER MOD Single : A 12 HIS : no HD1:sc= -0.0935 X(o=-0.094,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 17 LYS NZ :NH3+ -147:sc= 1.16 (180deg=0.504) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ -150:sc= 0.375 (180deg=0.0982) USER MOD Single : B 19 GLN : amide:sc= -1.28 K(o=-1.3,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.617 -4.463 -3.447 1.00 0.00 N ATOM 83 CA GLU B 6 7.131 -5.034 -2.249 1.00 0.00 C ATOM 84 C GLU B 6 5.644 -5.233 -2.431 1.00 0.00 C ATOM 85 O GLU B 6 4.977 -4.458 -3.126 1.00 0.00 O ATOM 86 CB GLU B 6 7.368 -4.068 -1.097 1.00 0.00 C ATOM 87 CG GLU B 6 7.375 -4.678 0.295 1.00 0.00 C ATOM 88 CD GLU B 6 7.704 -3.657 1.365 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.906 -3.462 1.686 1.00 0.00 O ATOM 90 OE2 GLU B 6 6.780 -3.036 1.925 1.00 0.00 O ATOM 0 HA GLU B 6 7.634 -5.976 -2.030 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.324 -3.569 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.597 -3.298 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.399 -5.118 0.502 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.104 -5.488 0.331 1.00 0.00 H new ATOM 97 N VAL B 7 5.162 -6.219 -1.821 1.00 0.00 N ATOM 98 CA VAL B 7 3.765 -6.593 -1.868 1.00 0.00 C ATOM 99 C VAL B 7 3.342 -7.107 -0.511 1.00 0.00 C ATOM 100 O VAL B 7 3.939 -8.047 0.043 1.00 0.00 O ATOM 101 CB VAL B 7 3.433 -7.628 -3.018 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.314 -8.864 -2.952 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.953 -8.030 -3.000 1.00 0.00 C ATOM 0 H VAL B 7 5.726 -6.838 -1.239 1.00 0.00 H new ATOM 0 HA VAL B 7 3.188 -5.701 -2.115 1.00 0.00 H new ATOM 0 HB VAL B 7 3.644 -7.121 -3.959 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.048 -9.544 -3.761 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.359 -8.572 -3.052 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.168 -9.364 -1.995 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.759 -8.742 -3.803 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.713 -8.490 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.334 -7.145 -3.143 1.00 0.00 H new ATOM 113 N ILE B 8 2.347 -6.491 0.049 1.00 0.00 N ATOM 114 CA ILE B 8 1.917 -6.847 1.375 1.00 0.00 C ATOM 115 C ILE B 8 0.440 -7.163 1.398 1.00 0.00 C ATOM 116 O ILE B 8 -0.310 -6.748 0.503 1.00 0.00 O ATOM 117 CB ILE B 8 2.244 -5.760 2.465 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.451 -4.429 2.291 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.740 -5.487 2.539 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.820 -3.588 1.081 1.00 0.00 C ATOM 0 H ILE B 8 1.814 -5.739 -0.388 1.00 0.00 H new ATOM 0 HA ILE B 8 2.491 -7.736 1.636 1.00 0.00 H new ATOM 0 HB ILE B 8 1.911 -6.188 3.410 1.00 0.00 H new ATOM 0 HG12 ILE B 8 0.389 -4.667 2.233 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.594 -3.824 3.186 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.935 -4.732 3.301 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.265 -6.407 2.797 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.092 -5.127 1.572 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.205 -2.688 1.062 1.00 0.00 H new ATOM 0 HD12 ILE B 8 2.872 -3.308 1.140 1.00 0.00 H new ATOM 0 HD13 ILE B 8 1.648 -4.164 0.172 1.00 0.00 H new ATOM 132 N LYS B 9 0.030 -7.905 2.401 1.00 0.00 N ATOM 133 CA LYS B 9 -1.354 -8.257 2.572 1.00 0.00 C ATOM 134 C LYS B 9 -1.846 -7.637 3.868 1.00 0.00 C ATOM 135 O LYS B 9 -1.919 -8.290 4.915 1.00 0.00 O ATOM 136 CB LYS B 9 -1.542 -9.783 2.586 1.00 0.00 C ATOM 137 CG LYS B 9 -2.993 -10.246 2.540 1.00 0.00 C ATOM 138 CD LYS B 9 -3.080 -11.760 2.636 1.00 0.00 C ATOM 139 CE LYS B 9 -4.494 -12.271 2.398 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.485 -11.735 3.367 1.00 0.00 N ATOM 0 H LYS B 9 0.649 -8.280 3.119 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.936 -7.874 1.734 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.012 -10.209 1.734 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.075 -10.185 3.485 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.550 -9.793 3.360 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.458 -9.909 1.614 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.406 -12.208 1.906 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.741 -12.080 3.621 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -4.804 -12.004 1.388 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.494 -13.360 2.454 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -6.244 -12.432 3.508 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -5.015 -11.546 4.275 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -5.890 -10.852 2.996 1.00 0.00 H new ATOM 154 N LEU B 10 -2.060 -6.358 3.816 1.00 0.00 N ATOM 155 CA LEU B 10 -2.520 -5.587 4.951 1.00 0.00 C ATOM 156 C LEU B 10 -3.898 -5.124 4.703 1.00 0.00 C ATOM 157 O LEU B 10 -4.440 -5.328 3.624 1.00 0.00 O ATOM 158 CB LEU B 10 -1.603 -4.392 5.261 1.00 0.00 C ATOM 159 CG LEU B 10 -0.404 -4.643 6.188 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.468 -5.771 5.688 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.428 -3.386 6.321 1.00 0.00 C ATOM 0 H LEU B 10 -1.920 -5.802 2.972 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.496 -6.237 5.826 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.223 -4.005 4.316 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.213 -3.605 5.705 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.803 -4.928 7.162 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.304 -5.915 6.372 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.119 -6.688 5.634 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.849 -5.525 4.697 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.274 -3.578 6.981 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.794 -3.086 5.339 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.184 -2.587 6.739 1.00 0.00 H new ATOM 173 N CYS B 11 -4.458 -4.498 5.663 1.00 0.00 N ATOM 174 CA CYS B 11 -5.814 -4.066 5.565 1.00 0.00 C ATOM 175 C CYS B 11 -6.037 -2.914 6.504 1.00 0.00 C ATOM 176 O CYS B 11 -5.183 -2.631 7.357 1.00 0.00 O ATOM 177 CB CYS B 11 -6.712 -5.258 5.890 1.00 0.00 C ATOM 178 SG CYS B 11 -8.511 -5.068 5.717 1.00 0.00 S ATOM 0 H CYS B 11 -3.998 -4.265 6.543 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.051 -3.715 4.561 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.404 -6.087 5.253 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -6.508 -5.554 6.919 1.00 0.00 H new ATOM 183 N GLY B 12 -7.122 -2.227 6.282 1.00 0.00 N ATOM 184 CA GLY B 12 -7.552 -1.092 7.100 1.00 0.00 C ATOM 185 C GLY B 12 -6.469 -0.068 7.428 1.00 0.00 C ATOM 186 O GLY B 12 -5.780 0.484 6.545 1.00 0.00 O ATOM 0 H GLY B 12 -7.758 -2.434 5.512 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.365 -0.582 6.583 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.960 -1.475 8.035 1.00 0.00 H new ATOM 190 N ARG B 13 -6.300 0.137 8.707 1.00 0.00 N ATOM 191 CA ARG B 13 -5.358 1.104 9.257 1.00 0.00 C ATOM 192 C ARG B 13 -3.926 0.695 8.989 1.00 0.00 C ATOM 193 O ARG B 13 -3.029 1.541 8.936 1.00 0.00 O ATOM 194 CB ARG B 13 -5.591 1.274 10.752 1.00 0.00 C ATOM 195 CG ARG B 13 -6.965 1.815 11.083 1.00 0.00 C ATOM 196 CD ARG B 13 -7.227 1.820 12.572 1.00 0.00 C ATOM 197 NE ARG B 13 -6.332 2.712 13.319 1.00 0.00 N ATOM 198 CZ ARG B 13 -6.367 2.872 14.645 1.00 0.00 C ATOM 199 NH1 ARG B 13 -7.175 2.122 15.387 1.00 0.00 N ATOM 200 NH2 ARG B 13 -5.596 3.779 15.227 1.00 0.00 N ATOM 0 H ARG B 13 -6.821 -0.371 9.422 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.529 2.059 8.760 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.458 0.311 11.246 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.835 1.947 11.157 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.059 2.829 10.695 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.723 1.211 10.583 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -8.259 2.121 12.751 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.120 0.805 12.956 1.00 0.00 H new ATOM 0 HE ARG B 13 -5.639 3.244 12.792 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -7.770 1.422 14.944 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -7.200 2.246 16.399 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.974 4.357 14.662 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.625 3.899 16.240 1.00 0.00 H new ATOM 214 N GLU B 14 -3.702 -0.592 8.789 1.00 0.00 N ATOM 215 CA GLU B 14 -2.384 -1.060 8.481 1.00 0.00 C ATOM 216 C GLU B 14 -2.001 -0.663 7.080 1.00 0.00 C ATOM 217 O GLU B 14 -0.835 -0.390 6.803 1.00 0.00 O ATOM 218 CB GLU B 14 -2.245 -2.544 8.683 1.00 0.00 C ATOM 219 CG GLU B 14 -2.360 -2.967 10.123 1.00 0.00 C ATOM 220 CD GLU B 14 -1.901 -4.369 10.337 1.00 0.00 C ATOM 221 OE1 GLU B 14 -2.681 -5.313 10.117 1.00 0.00 O ATOM 222 OE2 GLU B 14 -0.740 -4.558 10.714 1.00 0.00 O ATOM 0 H GLU B 14 -4.417 -1.318 8.836 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.695 -0.584 9.179 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.011 -3.055 8.100 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.279 -2.867 8.294 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.770 -2.294 10.746 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.397 -2.873 10.446 1.00 0.00 H new ATOM 229 N LEU B 15 -2.987 -0.607 6.198 1.00 0.00 N ATOM 230 CA LEU B 15 -2.748 -0.105 4.842 1.00 0.00 C ATOM 231 C LEU B 15 -2.333 1.326 4.908 1.00 0.00 C ATOM 232 O LEU B 15 -1.407 1.725 4.239 1.00 0.00 O ATOM 233 CB LEU B 15 -3.986 -0.191 3.954 1.00 0.00 C ATOM 234 CG LEU B 15 -4.479 -1.567 3.607 1.00 0.00 C ATOM 235 CD1 LEU B 15 -5.701 -1.472 2.720 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.396 -2.352 2.919 1.00 0.00 C ATOM 0 H LEU B 15 -3.947 -0.896 6.386 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.969 -0.732 4.408 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.796 0.345 4.449 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.774 0.338 3.025 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.751 -2.084 4.527 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.051 -2.475 2.474 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.489 -0.931 3.243 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.444 -0.942 1.803 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.768 -3.347 2.674 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.100 -1.839 2.004 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.534 -2.440 3.580 1.00 0.00 H new ATOM 248 N VAL B 16 -2.990 2.078 5.773 1.00 0.00 N ATOM 249 CA VAL B 16 -2.669 3.494 5.961 1.00 0.00 C ATOM 250 C VAL B 16 -1.232 3.634 6.467 1.00 0.00 C ATOM 251 O VAL B 16 -0.483 4.484 6.000 1.00 0.00 O ATOM 252 CB VAL B 16 -3.650 4.165 6.961 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.384 5.659 7.082 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.092 3.907 6.556 1.00 0.00 C ATOM 0 H VAL B 16 -3.751 1.737 6.360 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.769 3.998 5.000 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.482 3.717 7.941 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.088 6.098 7.789 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.366 5.820 7.436 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.508 6.131 6.107 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.762 4.386 7.270 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.269 4.316 5.561 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.280 2.833 6.546 1.00 0.00 H new ATOM 264 N ARG B 17 -0.856 2.761 7.394 1.00 0.00 N ATOM 265 CA ARG B 17 0.495 2.724 7.957 1.00 0.00 C ATOM 266 C ARG B 17 1.492 2.534 6.833 1.00 0.00 C ATOM 267 O ARG B 17 2.439 3.309 6.673 1.00 0.00 O ATOM 268 CB ARG B 17 0.614 1.537 8.894 1.00 0.00 C ATOM 269 CG ARG B 17 1.830 1.572 9.809 1.00 0.00 C ATOM 270 CD ARG B 17 1.890 0.337 10.692 1.00 0.00 C ATOM 271 NE ARG B 17 3.062 0.344 11.580 1.00 0.00 N ATOM 272 CZ ARG B 17 3.450 -0.683 12.352 1.00 0.00 C ATOM 273 NH1 ARG B 17 2.765 -1.819 12.354 1.00 0.00 N ATOM 274 NH2 ARG B 17 4.526 -0.563 13.115 1.00 0.00 N ATOM 0 H ARG B 17 -1.481 2.054 7.781 1.00 0.00 H new ATOM 0 HA ARG B 17 0.691 3.653 8.493 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.285 1.484 9.508 1.00 0.00 H new ATOM 0 HB3 ARG B 17 0.649 0.624 8.300 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.738 1.638 9.209 1.00 0.00 H new ATOM 0 HG3 ARG B 17 1.794 2.466 10.432 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.982 0.277 11.292 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.917 -0.554 10.065 1.00 0.00 H new ATOM 0 HE ARG B 17 3.623 1.195 11.612 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.937 -1.916 11.766 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.066 -2.595 12.943 1.00 0.00 H new ATOM 0 HH21 ARG B 17 5.057 0.308 13.115 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.824 -1.342 13.703 1.00 0.00 H new ATOM 288 N ALA B 18 1.242 1.502 6.062 1.00 0.00 N ATOM 289 CA ALA B 18 2.068 1.131 4.903 1.00 0.00 C ATOM 290 C ALA B 18 2.109 2.251 3.846 1.00 0.00 C ATOM 291 O ALA B 18 3.142 2.499 3.234 1.00 0.00 O ATOM 292 CB ALA B 18 1.564 -0.167 4.288 1.00 0.00 C ATOM 0 H ALA B 18 0.450 0.877 6.212 1.00 0.00 H new ATOM 0 HA ALA B 18 3.088 0.982 5.259 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.185 -0.429 3.431 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.614 -0.964 5.030 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.532 -0.038 3.962 1.00 0.00 H new ATOM 298 N GLN B 19 0.984 2.902 3.646 1.00 0.00 N ATOM 299 CA GLN B 19 0.856 4.036 2.729 1.00 0.00 C ATOM 300 C GLN B 19 1.709 5.209 3.192 1.00 0.00 C ATOM 301 O GLN B 19 2.488 5.767 2.436 1.00 0.00 O ATOM 302 CB GLN B 19 -0.591 4.464 2.676 1.00 0.00 C ATOM 303 CG GLN B 19 -1.453 3.582 1.820 1.00 0.00 C ATOM 304 CD GLN B 19 -2.906 3.914 1.922 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.372 4.405 2.938 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.647 3.637 0.889 1.00 0.00 N ATOM 0 H GLN B 19 0.113 2.662 4.119 1.00 0.00 H new ATOM 0 HA GLN B 19 1.199 3.728 1.741 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -0.994 4.477 3.689 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.645 5.485 2.299 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.137 3.672 0.781 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.302 2.542 2.110 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.227 3.227 0.055 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.648 3.830 0.913 1.00 0.00 H new ATOM 315 N ILE B 20 1.554 5.576 4.438 1.00 0.00 N ATOM 316 CA ILE B 20 2.374 6.629 5.044 1.00 0.00 C ATOM 317 C ILE B 20 3.865 6.219 5.006 1.00 0.00 C ATOM 318 O ILE B 20 4.760 7.058 4.916 1.00 0.00 O ATOM 319 CB ILE B 20 1.918 6.939 6.512 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.455 7.426 6.520 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.824 7.988 7.168 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.115 7.677 7.906 1.00 0.00 C ATOM 0 H ILE B 20 0.865 5.166 5.069 1.00 0.00 H new ATOM 0 HA ILE B 20 2.242 7.543 4.465 1.00 0.00 H new ATOM 0 HB ILE B 20 1.995 6.018 7.090 1.00 0.00 H new ATOM 0 HG12 ILE B 20 0.388 8.347 5.941 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.165 6.685 6.014 1.00 0.00 H new ATOM 0 HG21 ILE B 20 2.481 8.180 8.185 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.849 7.618 7.195 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.787 8.912 6.592 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.147 8.016 7.819 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.084 6.754 8.485 1.00 0.00 H new ATOM 0 HD13 ILE B 20 0.477 8.441 8.410 1.00 0.00 H new ATOM 334 N ALA B 21 4.107 4.924 5.023 1.00 0.00 N ATOM 335 CA ALA B 21 5.450 4.379 4.944 1.00 0.00 C ATOM 336 C ALA B 21 5.989 4.426 3.522 1.00 0.00 C ATOM 337 O ALA B 21 7.198 4.318 3.311 1.00 0.00 O ATOM 338 CB ALA B 21 5.481 2.958 5.462 1.00 0.00 C ATOM 0 H ALA B 21 3.376 4.216 5.092 1.00 0.00 H new ATOM 0 HA ALA B 21 6.091 5.000 5.570 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.497 2.568 5.394 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.155 2.943 6.502 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.814 2.338 4.864 1.00 0.00 H new ATOM 344 N ILE B 22 5.108 4.504 2.547 1.00 0.00 N ATOM 345 CA ILE B 22 5.547 4.618 1.182 1.00 0.00 C ATOM 346 C ILE B 22 5.707 6.110 0.817 1.00 0.00 C ATOM 347 O ILE B 22 6.758 6.536 0.347 1.00 0.00 O ATOM 348 CB ILE B 22 4.621 3.790 0.153 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.349 3.484 -1.179 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.278 4.453 -0.138 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.676 4.692 -2.041 1.00 0.00 C ATOM 0 H ILE B 22 4.096 4.490 2.676 1.00 0.00 H new ATOM 0 HA ILE B 22 6.525 4.147 1.088 1.00 0.00 H new ATOM 0 HB ILE B 22 4.416 2.852 0.669 1.00 0.00 H new ATOM 0 HG12 ILE B 22 6.277 2.960 -0.953 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.731 2.801 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.712 3.837 -0.837 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.716 4.558 0.790 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.445 5.438 -0.575 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.184 4.365 -2.948 1.00 0.00 H new ATOM 0 HD12 ILE B 22 4.754 5.209 -2.308 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.325 5.370 -1.486 1.00 0.00 H new ATOM 525 N ALA A 5 -11.485 0.039 -3.735 1.00 0.00 N ATOM 526 CA ALA A 5 -11.032 -1.099 -4.520 1.00 0.00 C ATOM 527 C ALA A 5 -9.635 -1.540 -4.078 1.00 0.00 C ATOM 528 O ALA A 5 -9.387 -2.741 -3.909 1.00 0.00 O ATOM 529 CB ALA A 5 -11.049 -0.762 -6.002 1.00 0.00 C ATOM 0 HA ALA A 5 -11.717 -1.930 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.707 -1.624 -6.575 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.064 -0.504 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.388 0.084 -6.190 1.00 0.00 H new ATOM 535 N LEU A 6 -8.736 -0.562 -3.872 1.00 0.00 N ATOM 536 CA LEU A 6 -7.377 -0.838 -3.378 1.00 0.00 C ATOM 537 C LEU A 6 -7.457 -1.477 -2.006 1.00 0.00 C ATOM 538 O LEU A 6 -6.882 -2.539 -1.765 1.00 0.00 O ATOM 539 CB LEU A 6 -6.545 0.456 -3.249 1.00 0.00 C ATOM 540 CG LEU A 6 -5.125 0.266 -2.665 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.205 -0.418 -3.655 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.530 1.574 -2.163 1.00 0.00 C ATOM 0 H LEU A 6 -8.926 0.426 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.896 -1.502 -4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.458 0.914 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.090 1.159 -2.618 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.224 -0.389 -1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.216 -0.535 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.608 -1.399 -3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.128 0.187 -4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.533 1.390 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.464 2.284 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.166 1.986 -1.379 1.00 0.00 H new ATOM 554 N ALA A 7 -8.216 -0.826 -1.128 1.00 0.00 N ATOM 555 CA ALA A 7 -8.375 -1.245 0.255 1.00 0.00 C ATOM 556 C ALA A 7 -8.815 -2.700 0.355 1.00 0.00 C ATOM 557 O ALA A 7 -8.250 -3.476 1.135 1.00 0.00 O ATOM 558 CB ALA A 7 -9.356 -0.330 0.973 1.00 0.00 C ATOM 0 H ALA A 7 -8.742 0.016 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.403 -1.168 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.466 -0.655 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.981 0.693 0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.324 -0.372 0.475 1.00 0.00 H new ATOM 564 N ASN A 8 -9.791 -3.071 -0.448 1.00 0.00 N ATOM 565 CA ASN A 8 -10.285 -4.440 -0.472 1.00 0.00 C ATOM 566 C ASN A 8 -9.267 -5.376 -1.080 1.00 0.00 C ATOM 567 O ASN A 8 -9.055 -6.456 -0.584 1.00 0.00 O ATOM 568 CB ASN A 8 -11.615 -4.560 -1.230 1.00 0.00 C ATOM 569 CG ASN A 8 -12.762 -3.864 -0.532 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.789 -3.757 0.697 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.716 -3.398 -1.290 1.00 0.00 N ATOM 0 H ASN A 8 -10.263 -2.442 -1.098 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.458 -4.726 0.565 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.496 -4.139 -2.228 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.861 -5.615 -1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.517 -2.927 -0.870 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.661 -3.504 -2.303 1.00 0.00 H new ATOM 578 N LYS A 9 -8.602 -4.928 -2.117 1.00 0.00 N ATOM 579 CA LYS A 9 -7.639 -5.748 -2.854 1.00 0.00 C ATOM 580 C LYS A 9 -6.490 -6.164 -1.953 1.00 0.00 C ATOM 581 O LYS A 9 -6.179 -7.349 -1.855 1.00 0.00 O ATOM 582 CB LYS A 9 -7.127 -4.963 -4.070 1.00 0.00 C ATOM 583 CG LYS A 9 -6.278 -5.721 -5.087 1.00 0.00 C ATOM 584 CD LYS A 9 -7.064 -6.822 -5.779 1.00 0.00 C ATOM 585 CE LYS A 9 -6.421 -7.220 -7.107 1.00 0.00 C ATOM 586 NZ LYS A 9 -5.037 -7.736 -6.976 1.00 0.00 N ATOM 0 H LYS A 9 -8.706 -3.982 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.132 -6.656 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.990 -4.550 -4.592 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.542 -4.119 -3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.898 -5.023 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.413 -6.154 -4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.123 -7.693 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.086 -6.486 -5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.038 -7.981 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.414 -6.354 -7.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.681 -8.016 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.426 -6.993 -6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.033 -8.561 -6.343 1.00 0.00 H new ATOM 600 N CYS A 10 -5.901 -5.212 -1.278 1.00 0.00 N ATOM 601 CA CYS A 10 -4.781 -5.484 -0.384 1.00 0.00 C ATOM 602 C CYS A 10 -5.241 -6.339 0.787 1.00 0.00 C ATOM 603 O CYS A 10 -4.527 -7.239 1.234 1.00 0.00 O ATOM 604 CB CYS A 10 -4.227 -4.181 0.156 1.00 0.00 C ATOM 605 SG CYS A 10 -3.883 -2.919 -1.097 1.00 0.00 S ATOM 0 H CYS A 10 -6.173 -4.230 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.011 -6.013 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.936 -3.773 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.306 -4.392 0.700 1.00 0.00 H new ATOM 610 N CYS A 11 -6.445 -6.072 1.247 1.00 0.00 N ATOM 611 CA CYS A 11 -7.002 -6.755 2.387 1.00 0.00 C ATOM 612 C CYS A 11 -7.304 -8.207 2.035 1.00 0.00 C ATOM 613 O CYS A 11 -7.020 -9.133 2.821 1.00 0.00 O ATOM 614 CB CYS A 11 -8.275 -6.021 2.846 1.00 0.00 C ATOM 615 SG CYS A 11 -8.993 -6.572 4.428 1.00 0.00 S ATOM 0 H CYS A 11 -7.064 -5.372 0.837 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.281 -6.753 3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.048 -4.958 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.032 -6.129 2.069 1.00 0.00 H new ATOM 620 N HIS A 12 -7.822 -8.420 0.836 1.00 0.00 N ATOM 621 CA HIS A 12 -8.227 -9.740 0.411 1.00 0.00 C ATOM 622 C HIS A 12 -7.054 -10.558 -0.040 1.00 0.00 C ATOM 623 O HIS A 12 -6.820 -11.651 0.464 1.00 0.00 O ATOM 624 CB HIS A 12 -9.285 -9.653 -0.694 1.00 0.00 C ATOM 625 CG HIS A 12 -10.626 -9.158 -0.213 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.797 -9.278 -0.915 1.00 0.00 N ATOM 627 CD2 HIS A 12 -10.945 -8.496 0.921 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.765 -8.697 -0.212 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.300 -8.203 0.922 1.00 0.00 N ATOM 0 H HIS A 12 -7.970 -7.689 0.141 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.667 -10.243 1.272 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.923 -8.989 -1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.411 -10.639 -1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.251 -8.235 1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.796 -8.637 -0.527 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.826 -7.711 1.644 1.00 0.00 H new ATOM 637 N VAL A 13 -6.304 -10.031 -0.955 1.00 0.00 N ATOM 638 CA VAL A 13 -5.178 -10.750 -1.507 1.00 0.00 C ATOM 639 C VAL A 13 -3.843 -10.046 -1.243 1.00 0.00 C ATOM 640 O VAL A 13 -2.881 -10.660 -0.768 1.00 0.00 O ATOM 641 CB VAL A 13 -5.371 -11.059 -3.019 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.490 -12.070 -3.205 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.696 -9.804 -3.824 1.00 0.00 C ATOM 0 H VAL A 13 -6.445 -9.099 -1.344 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.138 -11.704 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.429 -11.465 -3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.618 -12.280 -4.267 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.238 -12.992 -2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.418 -11.664 -2.801 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.822 -10.068 -4.874 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.617 -9.359 -3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.881 -9.087 -3.726 1.00 0.00 H new ATOM 653 N GLY A 14 -3.796 -8.789 -1.535 1.00 0.00 N ATOM 654 CA GLY A 14 -2.615 -8.006 -1.313 1.00 0.00 C ATOM 655 C GLY A 14 -2.399 -7.051 -2.430 1.00 0.00 C ATOM 656 O GLY A 14 -3.130 -7.090 -3.427 1.00 0.00 O ATOM 0 H GLY A 14 -4.576 -8.269 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.706 -7.460 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.750 -8.663 -1.217 1.00 0.00 H new ATOM 660 N CYS A 15 -1.442 -6.194 -2.283 1.00 0.00 N ATOM 661 CA CYS A 15 -1.122 -5.238 -3.305 1.00 0.00 C ATOM 662 C CYS A 15 0.321 -4.837 -3.187 1.00 0.00 C ATOM 663 O CYS A 15 0.958 -5.047 -2.131 1.00 0.00 O ATOM 664 CB CYS A 15 -2.015 -4.012 -3.190 1.00 0.00 C ATOM 665 SG CYS A 15 -1.948 -3.215 -1.561 1.00 0.00 S ATOM 0 H CYS A 15 -0.856 -6.133 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.291 -5.696 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.724 -3.288 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.044 -4.301 -3.402 1.00 0.00 H new ATOM 670 N THR A 16 0.844 -4.282 -4.237 1.00 0.00 N ATOM 671 CA THR A 16 2.183 -3.848 -4.265 1.00 0.00 C ATOM 672 C THR A 16 2.290 -2.501 -3.603 1.00 0.00 C ATOM 673 O THR A 16 1.337 -1.741 -3.571 1.00 0.00 O ATOM 674 CB THR A 16 2.737 -3.807 -5.703 1.00 0.00 C ATOM 675 OG1 THR A 16 1.825 -3.105 -6.566 1.00 0.00 O ATOM 676 CG2 THR A 16 2.956 -5.208 -6.233 1.00 0.00 C ATOM 0 H THR A 16 0.334 -4.121 -5.106 1.00 0.00 H new ATOM 0 HA THR A 16 2.791 -4.564 -3.713 1.00 0.00 H new ATOM 0 HB THR A 16 3.693 -3.284 -5.684 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.187 -3.083 -7.476 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.347 -5.156 -7.249 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.670 -5.731 -5.596 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.009 -5.748 -6.236 1.00 0.00 H new ATOM 684 N LYS A 17 3.430 -2.219 -3.087 1.00 0.00 N ATOM 685 CA LYS A 17 3.702 -0.990 -2.348 1.00 0.00 C ATOM 686 C LYS A 17 3.512 0.226 -3.251 1.00 0.00 C ATOM 687 O LYS A 17 3.071 1.281 -2.803 1.00 0.00 O ATOM 688 CB LYS A 17 5.113 -1.085 -1.771 1.00 0.00 C ATOM 689 CG LYS A 17 5.399 -0.233 -0.553 1.00 0.00 C ATOM 690 CD LYS A 17 4.494 -0.634 0.607 1.00 0.00 C ATOM 691 CE LYS A 17 4.941 -0.017 1.917 1.00 0.00 C ATOM 692 NZ LYS A 17 6.300 -0.457 2.287 1.00 0.00 N ATOM 0 H LYS A 17 4.238 -2.838 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 17 3.000 -0.867 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.308 -2.126 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.821 -0.812 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.443 -0.344 -0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.246 0.819 -0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.471 -0.326 0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.486 -1.720 0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.919 1.070 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.241 -0.291 2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.375 -0.519 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.488 -1.391 1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.996 0.228 1.930 1.00 0.00 H new ATOM 706 N ARG A 18 3.785 0.049 -4.532 1.00 0.00 N ATOM 707 CA ARG A 18 3.540 1.102 -5.509 1.00 0.00 C ATOM 708 C ARG A 18 2.054 1.239 -5.812 1.00 0.00 C ATOM 709 O ARG A 18 1.595 2.292 -6.256 1.00 0.00 O ATOM 710 CB ARG A 18 4.319 0.887 -6.796 1.00 0.00 C ATOM 711 CG ARG A 18 5.819 1.016 -6.648 1.00 0.00 C ATOM 712 CD ARG A 18 6.233 2.387 -6.103 1.00 0.00 C ATOM 713 NE ARG A 18 5.863 3.493 -6.992 1.00 0.00 N ATOM 714 CZ ARG A 18 6.125 4.800 -6.765 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.651 5.199 -5.603 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.836 5.703 -7.690 1.00 0.00 N ATOM 0 H ARG A 18 4.175 -0.809 -4.921 1.00 0.00 H new ATOM 0 HA ARG A 18 3.894 2.030 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.089 -0.105 -7.184 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.976 1.608 -7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.184 0.236 -5.980 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.293 0.854 -7.616 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.768 2.540 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.312 2.399 -5.947 1.00 0.00 H new ATOM 0 HE ARG A 18 5.368 3.257 -7.852 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.859 4.515 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.844 6.188 -5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.416 5.412 -8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.033 6.689 -7.519 1.00 0.00 H new ATOM 730 N SER A 19 1.316 0.199 -5.535 1.00 0.00 N ATOM 731 CA SER A 19 -0.102 0.192 -5.741 1.00 0.00 C ATOM 732 C SER A 19 -0.750 1.042 -4.641 1.00 0.00 C ATOM 733 O SER A 19 -1.661 1.815 -4.905 1.00 0.00 O ATOM 734 CB SER A 19 -0.638 -1.253 -5.758 1.00 0.00 C ATOM 735 OG SER A 19 -1.978 -1.324 -6.197 1.00 0.00 O ATOM 0 H SER A 19 1.687 -0.673 -5.157 1.00 0.00 H new ATOM 0 HA SER A 19 -0.352 0.624 -6.710 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.012 -1.862 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.563 -1.677 -4.757 1.00 0.00 H new ATOM 0 HG SER A 19 -2.274 -2.258 -6.193 1.00 0.00 H new ATOM 741 N LEU A 20 -0.234 0.954 -3.406 1.00 0.00 N ATOM 742 CA LEU A 20 -0.745 1.848 -2.364 1.00 0.00 C ATOM 743 C LEU A 20 -0.254 3.234 -2.647 1.00 0.00 C ATOM 744 O LEU A 20 -0.957 4.201 -2.424 1.00 0.00 O ATOM 745 CB LEU A 20 -0.390 1.472 -0.895 1.00 0.00 C ATOM 746 CG LEU A 20 -0.660 0.043 -0.412 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.434 -0.887 -0.834 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.818 0.003 1.090 1.00 0.00 C ATOM 0 H LEU A 20 0.499 0.307 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.830 1.759 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.671 1.674 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.936 2.150 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.591 -0.287 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.214 -1.893 -0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.505 -0.896 -1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.381 -0.551 -0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.009 -1.022 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.095 0.366 1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.655 0.636 1.385 1.00 0.00 H new ATOM 760 N ALA A 21 0.946 3.308 -3.181 1.00 0.00 N ATOM 761 CA ALA A 21 1.591 4.586 -3.538 1.00 0.00 C ATOM 762 C ALA A 21 0.774 5.412 -4.527 1.00 0.00 C ATOM 763 O ALA A 21 0.760 6.633 -4.453 1.00 0.00 O ATOM 764 CB ALA A 21 2.966 4.353 -4.115 1.00 0.00 C ATOM 0 H ALA A 21 1.517 2.488 -3.387 1.00 0.00 H new ATOM 0 HA ALA A 21 1.664 5.151 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.421 5.310 -4.370 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.587 3.841 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.885 3.739 -5.012 1.00 0.00 H new ATOM 770 N ARG A 22 0.089 4.748 -5.444 1.00 0.00 N ATOM 771 CA ARG A 22 -0.685 5.451 -6.471 1.00 0.00 C ATOM 772 C ARG A 22 -2.061 5.886 -5.976 1.00 0.00 C ATOM 773 O ARG A 22 -2.863 6.396 -6.740 1.00 0.00 O ATOM 774 CB ARG A 22 -0.789 4.637 -7.771 1.00 0.00 C ATOM 775 CG ARG A 22 -1.326 3.235 -7.598 1.00 0.00 C ATOM 776 CD ARG A 22 -1.433 2.499 -8.919 1.00 0.00 C ATOM 777 NE ARG A 22 -2.450 3.088 -9.790 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.814 2.610 -10.984 1.00 0.00 C ATOM 779 NH1 ARG A 22 -2.153 1.585 -11.533 1.00 0.00 N ATOM 780 NH2 ARG A 22 -3.825 3.178 -11.638 1.00 0.00 N ATOM 0 H ARG A 22 0.049 3.731 -5.504 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.130 6.361 -6.697 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.431 5.174 -8.469 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.199 4.579 -8.227 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.674 2.678 -6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.308 3.279 -7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.467 2.517 -9.424 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.676 1.453 -8.733 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.919 3.931 -9.460 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.366 1.163 -11.040 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.436 1.225 -12.444 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.316 3.972 -11.227 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.109 2.819 -12.550 1.00 0.00 H new