USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ 154:sc= -0.101 (180deg=-0.664) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.927 K(o=-0.93,f=-0.25) USER MOD Single : A 17 THR OG1 : rot -21:sc= 0.1 USER MOD Single : A 19 MET CE :methyl 142:sc= -0.977 (180deg=-2.34!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 170:sc= -0.741 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 MET CE :methyl -173:sc= -0.0132 (180deg=-0.0835) USER MOD Single : A 33 ASN : amide:sc= -0.43 K(o=-0.43,f=-6.4!) USER MOD Single : A 35 ASN : amide:sc= -2.77! C(o=-2.8!,f=-9.5!) USER MOD Single : A 36 ASN : amide:sc= -0.604 K(o=-0.6,f=-1.7) USER MOD Single : A 42 ASN : amide:sc= -7.13! K(o=-7.1!,f=-2.1) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.980 3.234 5.911 1.00 0.00 N ATOM 67 CA VAL A 8 11.254 3.035 4.663 1.00 0.00 C ATOM 68 C VAL A 8 12.062 3.537 3.471 1.00 0.00 C ATOM 69 O VAL A 8 12.879 4.448 3.602 1.00 0.00 O ATOM 70 CB VAL A 8 9.892 3.754 4.685 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.076 5.239 4.957 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.151 3.531 3.375 1.00 0.00 C ATOM 0 HA VAL A 8 11.089 1.962 4.561 1.00 0.00 H new ATOM 0 HB VAL A 8 9.292 3.333 5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.103 5.730 4.969 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.563 5.374 5.923 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.695 5.678 4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.191 4.046 3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.745 3.923 2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.985 2.464 3.228 1.00 0.00 H new ATOM 82 N ASP A 9 11.827 2.937 2.310 1.00 0.00 N ATOM 83 CA ASP A 9 12.532 3.323 1.093 1.00 0.00 C ATOM 84 C ASP A 9 11.660 4.224 0.223 1.00 0.00 C ATOM 85 O ASP A 9 10.836 3.743 -0.554 1.00 0.00 O ATOM 86 CB ASP A 9 12.950 2.082 0.304 1.00 0.00 C ATOM 87 CG ASP A 9 13.732 2.428 -0.948 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.517 3.399 -0.907 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.560 1.728 -1.968 1.00 0.00 O ATOM 0 H ASP A 9 11.154 2.181 2.185 1.00 0.00 H new ATOM 0 HA ASP A 9 13.425 3.878 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.556 1.437 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.061 1.514 0.029 1.00 0.00 H new ATOM 94 N GLU A 10 11.848 5.533 0.361 1.00 0.00 N ATOM 95 CA GLU A 10 11.077 6.500 -0.411 1.00 0.00 C ATOM 96 C GLU A 10 10.782 5.969 -1.810 1.00 0.00 C ATOM 97 O GLU A 10 9.626 5.884 -2.225 1.00 0.00 O ATOM 98 CB GLU A 10 11.831 7.828 -0.506 1.00 0.00 C ATOM 99 CG GLU A 10 11.485 8.806 0.604 1.00 0.00 C ATOM 100 CD GLU A 10 12.216 8.503 1.898 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.411 8.850 1.998 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.593 7.920 2.809 1.00 0.00 O ATOM 0 H GLU A 10 12.527 5.947 1.000 1.00 0.00 H new ATOM 0 HA GLU A 10 10.130 6.664 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.903 7.630 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.613 8.292 -1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.730 9.818 0.281 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.410 8.780 0.784 1.00 0.00 H new ATOM 109 N LYS A 11 11.837 5.612 -2.535 1.00 0.00 N ATOM 110 CA LYS A 11 11.695 5.087 -3.888 1.00 0.00 C ATOM 111 C LYS A 11 10.528 4.109 -3.972 1.00 0.00 C ATOM 112 O LYS A 11 9.727 4.162 -4.905 1.00 0.00 O ATOM 113 CB LYS A 11 12.987 4.396 -4.328 1.00 0.00 C ATOM 114 CG LYS A 11 14.111 5.362 -4.662 1.00 0.00 C ATOM 115 CD LYS A 11 15.358 4.628 -5.124 1.00 0.00 C ATOM 116 CE LYS A 11 16.604 5.482 -4.949 1.00 0.00 C ATOM 117 NZ LYS A 11 16.870 5.789 -3.517 1.00 0.00 N ATOM 0 H LYS A 11 12.801 5.677 -2.208 1.00 0.00 H new ATOM 0 HA LYS A 11 11.493 5.924 -4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.319 3.726 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.779 3.778 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.782 6.049 -5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.346 5.965 -3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.467 3.703 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.250 4.350 -6.172 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.463 4.963 -5.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.487 6.413 -5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.886 5.965 -3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.332 6.634 -3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.578 4.982 -2.929 1.00 0.00 H new ATOM 131 N ALA A 12 10.438 3.217 -2.991 1.00 0.00 N ATOM 132 CA ALA A 12 9.367 2.229 -2.953 1.00 0.00 C ATOM 133 C ALA A 12 8.050 2.863 -2.517 1.00 0.00 C ATOM 134 O ALA A 12 6.972 2.404 -2.897 1.00 0.00 O ATOM 135 CB ALA A 12 9.737 1.084 -2.022 1.00 0.00 C ATOM 0 H ALA A 12 11.094 3.158 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 12 9.235 1.835 -3.961 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.928 0.354 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.649 0.606 -2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.899 1.471 -1.016 1.00 0.00 H new ATOM 141 N LEU A 13 8.144 3.919 -1.717 1.00 0.00 N ATOM 142 CA LEU A 13 6.960 4.617 -1.228 1.00 0.00 C ATOM 143 C LEU A 13 6.267 5.372 -2.358 1.00 0.00 C ATOM 144 O LEU A 13 5.113 5.097 -2.688 1.00 0.00 O ATOM 145 CB LEU A 13 7.341 5.587 -0.109 1.00 0.00 C ATOM 146 CG LEU A 13 6.303 6.657 0.234 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.242 6.091 1.166 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.974 7.870 0.861 1.00 0.00 C ATOM 0 H LEU A 13 9.028 4.311 -1.393 1.00 0.00 H new ATOM 0 HA LEU A 13 6.267 3.873 -0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.548 5.008 0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.269 6.086 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 13 5.816 6.973 -0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.512 6.866 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.740 5.254 0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.713 5.747 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.220 8.621 1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.488 7.570 1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.696 8.289 0.160 1.00 0.00 H new ATOM 160 N LYS A 14 6.981 6.324 -2.951 1.00 0.00 N ATOM 161 CA LYS A 14 6.437 7.117 -4.047 1.00 0.00 C ATOM 162 C LYS A 14 5.687 6.234 -5.038 1.00 0.00 C ATOM 163 O LYS A 14 4.501 6.442 -5.296 1.00 0.00 O ATOM 164 CB LYS A 14 7.561 7.869 -4.765 1.00 0.00 C ATOM 165 CG LYS A 14 7.064 8.837 -5.825 1.00 0.00 C ATOM 166 CD LYS A 14 6.371 10.037 -5.203 1.00 0.00 C ATOM 167 CE LYS A 14 7.374 11.012 -4.604 1.00 0.00 C ATOM 168 NZ LYS A 14 6.742 12.315 -4.258 1.00 0.00 N ATOM 0 H LYS A 14 7.937 6.565 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 14 5.735 7.838 -3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.147 8.419 -4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.231 7.146 -5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.903 9.175 -6.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.373 8.323 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.774 10.546 -5.960 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.683 9.700 -4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.816 10.574 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.186 11.179 -5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.458 12.951 -3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.342 12.745 -5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.984 12.160 -3.563 1.00 0.00 H new ATOM 182 N HIS A 15 6.385 5.247 -5.591 1.00 0.00 N ATOM 183 CA HIS A 15 5.784 4.330 -6.553 1.00 0.00 C ATOM 184 C HIS A 15 4.362 3.963 -6.138 1.00 0.00 C ATOM 185 O HIS A 15 3.456 3.910 -6.971 1.00 0.00 O ATOM 186 CB HIS A 15 6.632 3.065 -6.683 1.00 0.00 C ATOM 187 CG HIS A 15 6.099 2.087 -7.684 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.401 2.145 -9.028 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.280 1.020 -7.529 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.790 1.157 -9.657 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.103 0.460 -8.771 1.00 0.00 N ATOM 0 H HIS A 15 7.368 5.062 -5.389 1.00 0.00 H new ATOM 0 HA HIS A 15 5.744 4.832 -7.520 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.647 3.345 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.695 2.578 -5.710 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.847 0.674 -6.602 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.843 0.954 -10.716 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.533 -0.361 -8.975 1.00 0.00 H new ATOM 200 N ILE A 16 4.174 3.710 -4.847 1.00 0.00 N ATOM 201 CA ILE A 16 2.863 3.349 -4.323 1.00 0.00 C ATOM 202 C ILE A 16 1.943 4.563 -4.257 1.00 0.00 C ATOM 203 O ILE A 16 0.863 4.571 -4.848 1.00 0.00 O ATOM 204 CB ILE A 16 2.971 2.724 -2.919 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.848 1.471 -2.960 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.588 2.392 -2.380 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.421 1.090 -1.613 1.00 0.00 C ATOM 0 H ILE A 16 4.913 3.748 -4.145 1.00 0.00 H new ATOM 0 HA ILE A 16 2.441 2.614 -5.008 1.00 0.00 H new ATOM 0 HB ILE A 16 3.436 3.448 -2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.259 0.638 -3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.667 1.633 -3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.681 1.951 -1.387 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.993 3.303 -2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.098 1.683 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.032 0.193 -1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.037 1.906 -1.236 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.608 0.896 -0.914 1.00 0.00 H new ATOM 219 N THR A 17 2.379 5.591 -3.536 1.00 0.00 N ATOM 220 CA THR A 17 1.596 6.812 -3.393 1.00 0.00 C ATOM 221 C THR A 17 0.961 7.216 -4.719 1.00 0.00 C ATOM 222 O THR A 17 -0.151 7.741 -4.750 1.00 0.00 O ATOM 223 CB THR A 17 2.461 7.977 -2.876 1.00 0.00 C ATOM 224 OG1 THR A 17 3.533 8.235 -3.789 1.00 0.00 O ATOM 225 CG2 THR A 17 3.025 7.662 -1.499 1.00 0.00 C ATOM 0 H THR A 17 3.271 5.602 -3.042 1.00 0.00 H new ATOM 0 HA THR A 17 0.812 6.601 -2.666 1.00 0.00 H new ATOM 0 HB THR A 17 1.830 8.862 -2.799 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.692 7.440 -4.340 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.632 8.499 -1.154 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.206 7.496 -0.800 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.642 6.765 -1.555 1.00 0.00 H new ATOM 233 N GLU A 18 1.675 6.966 -5.812 1.00 0.00 N ATOM 234 CA GLU A 18 1.179 7.304 -7.141 1.00 0.00 C ATOM 235 C GLU A 18 -0.141 6.594 -7.427 1.00 0.00 C ATOM 236 O GLU A 18 -1.077 7.191 -7.958 1.00 0.00 O ATOM 237 CB GLU A 18 2.213 6.931 -8.206 1.00 0.00 C ATOM 238 CG GLU A 18 3.491 7.749 -8.127 1.00 0.00 C ATOM 239 CD GLU A 18 4.533 7.302 -9.134 1.00 0.00 C ATOM 240 OE1 GLU A 18 4.727 6.077 -9.284 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.154 8.177 -9.773 1.00 0.00 O ATOM 0 H GLU A 18 2.598 6.531 -5.804 1.00 0.00 H new ATOM 0 HA GLU A 18 1.007 8.380 -7.173 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.461 5.874 -8.105 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.769 7.061 -9.193 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.256 8.800 -8.295 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.906 7.672 -7.122 1.00 0.00 H new ATOM 248 N MET A 19 -0.207 5.315 -7.070 1.00 0.00 N ATOM 249 CA MET A 19 -1.412 4.523 -7.288 1.00 0.00 C ATOM 250 C MET A 19 -2.601 5.129 -6.549 1.00 0.00 C ATOM 251 O MET A 19 -3.753 4.908 -6.921 1.00 0.00 O ATOM 252 CB MET A 19 -1.191 3.082 -6.825 1.00 0.00 C ATOM 253 CG MET A 19 -0.134 2.341 -7.629 1.00 0.00 C ATOM 254 SD MET A 19 0.714 1.077 -6.663 1.00 0.00 S ATOM 255 CE MET A 19 0.838 -0.243 -7.867 1.00 0.00 C ATOM 0 H MET A 19 0.559 4.806 -6.629 1.00 0.00 H new ATOM 0 HA MET A 19 -1.630 4.525 -8.356 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.900 3.087 -5.775 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.134 2.539 -6.892 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.603 1.876 -8.497 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.597 3.056 -8.006 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.798 -0.747 -7.757 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.032 -0.959 -7.706 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.759 0.172 -8.872 1.00 0.00 H new ATOM 265 N GLY A 20 -2.314 5.895 -5.501 1.00 0.00 N ATOM 266 CA GLY A 20 -3.371 6.520 -4.727 1.00 0.00 C ATOM 267 C GLY A 20 -3.414 6.022 -3.296 1.00 0.00 C ATOM 268 O GLY A 20 -4.459 5.580 -2.817 1.00 0.00 O ATOM 0 H GLY A 20 -1.369 6.094 -5.174 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.228 7.601 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.331 6.325 -5.205 1.00 0.00 H new ATOM 272 N PHE A 21 -2.277 6.090 -2.612 1.00 0.00 N ATOM 273 CA PHE A 21 -2.189 5.639 -1.228 1.00 0.00 C ATOM 274 C PHE A 21 -1.622 6.737 -0.334 1.00 0.00 C ATOM 275 O PHE A 21 -0.613 7.361 -0.663 1.00 0.00 O ATOM 276 CB PHE A 21 -1.317 4.386 -1.133 1.00 0.00 C ATOM 277 CG PHE A 21 -2.062 3.113 -1.420 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.911 2.563 -0.473 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.913 2.467 -2.636 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.598 1.393 -0.734 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.598 1.297 -2.903 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.441 0.758 -1.950 1.00 0.00 C ATOM 0 H PHE A 21 -1.403 6.453 -2.993 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.195 5.399 -0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.487 4.477 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.886 4.328 -0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.037 3.055 0.480 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.254 2.882 -3.384 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.257 0.975 0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.475 0.804 -3.856 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.976 -0.158 -2.156 1.00 0.00 H new ATOM 292 N SER A 22 -2.278 6.967 0.799 1.00 0.00 N ATOM 293 CA SER A 22 -1.842 7.992 1.740 1.00 0.00 C ATOM 294 C SER A 22 -0.335 7.915 1.968 1.00 0.00 C ATOM 295 O SER A 22 0.206 6.851 2.268 1.00 0.00 O ATOM 296 CB SER A 22 -2.579 7.838 3.072 1.00 0.00 C ATOM 297 OG SER A 22 -2.429 8.996 3.875 1.00 0.00 O ATOM 0 H SER A 22 -3.113 6.457 1.087 1.00 0.00 H new ATOM 0 HA SER A 22 -2.078 8.967 1.313 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.637 7.655 2.886 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.194 6.969 3.606 1.00 0.00 H new ATOM 0 HG SER A 22 -2.911 8.873 4.720 1.00 0.00 H new ATOM 303 N LYS A 23 0.337 9.052 1.823 1.00 0.00 N ATOM 304 CA LYS A 23 1.781 9.117 2.014 1.00 0.00 C ATOM 305 C LYS A 23 2.181 8.511 3.355 1.00 0.00 C ATOM 306 O LYS A 23 3.348 8.189 3.578 1.00 0.00 O ATOM 307 CB LYS A 23 2.262 10.568 1.935 1.00 0.00 C ATOM 308 CG LYS A 23 3.764 10.702 1.749 1.00 0.00 C ATOM 309 CD LYS A 23 4.189 12.159 1.682 1.00 0.00 C ATOM 310 CE LYS A 23 3.924 12.754 0.308 1.00 0.00 C ATOM 311 NZ LYS A 23 4.630 14.052 0.120 1.00 0.00 N ATOM 0 H LYS A 23 -0.096 9.941 1.574 1.00 0.00 H new ATOM 0 HA LYS A 23 2.253 8.540 1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.756 11.065 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.969 11.089 2.847 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.279 10.209 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.065 10.192 0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.651 12.731 2.437 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.250 12.241 1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.246 12.051 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.852 12.901 0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.424 14.425 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.305 14.731 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.655 13.907 0.220 1.00 0.00 H new ATOM 325 N GLU A 24 1.205 8.356 4.244 1.00 0.00 N ATOM 326 CA GLU A 24 1.456 7.787 5.563 1.00 0.00 C ATOM 327 C GLU A 24 1.108 6.301 5.590 1.00 0.00 C ATOM 328 O GLU A 24 1.850 5.489 6.141 1.00 0.00 O ATOM 329 CB GLU A 24 0.647 8.531 6.627 1.00 0.00 C ATOM 330 CG GLU A 24 0.375 9.985 6.279 1.00 0.00 C ATOM 331 CD GLU A 24 1.600 10.863 6.443 1.00 0.00 C ATOM 332 OE1 GLU A 24 2.203 10.841 7.537 1.00 0.00 O ATOM 333 OE2 GLU A 24 1.957 11.572 5.479 1.00 0.00 O ATOM 0 H GLU A 24 0.233 8.616 4.075 1.00 0.00 H new ATOM 0 HA GLU A 24 2.518 7.898 5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.303 8.017 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.183 8.487 7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.022 10.048 5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.426 10.363 6.914 1.00 0.00 H new ATOM 340 N ALA A 25 -0.026 5.954 4.990 1.00 0.00 N ATOM 341 CA ALA A 25 -0.473 4.568 4.944 1.00 0.00 C ATOM 342 C ALA A 25 0.598 3.666 4.338 1.00 0.00 C ATOM 343 O ALA A 25 0.861 2.574 4.842 1.00 0.00 O ATOM 344 CB ALA A 25 -1.768 4.456 4.154 1.00 0.00 C ATOM 0 H ALA A 25 -0.652 6.614 4.529 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.655 4.237 5.967 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.090 3.415 4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.538 5.062 4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.605 4.811 3.136 1.00 0.00 H new ATOM 350 N SER A 26 1.211 4.130 3.254 1.00 0.00 N ATOM 351 CA SER A 26 2.250 3.363 2.577 1.00 0.00 C ATOM 352 C SER A 26 3.551 3.389 3.373 1.00 0.00 C ATOM 353 O SER A 26 4.173 2.351 3.602 1.00 0.00 O ATOM 354 CB SER A 26 2.488 3.917 1.171 1.00 0.00 C ATOM 355 OG SER A 26 1.291 3.917 0.413 1.00 0.00 O ATOM 0 H SER A 26 1.006 5.033 2.826 1.00 0.00 H new ATOM 0 HA SER A 26 1.912 2.330 2.500 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.879 4.932 1.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.243 3.317 0.663 1.00 0.00 H new ATOM 0 HG SER A 26 1.429 4.419 -0.417 1.00 0.00 H new ATOM 361 N ARG A 27 3.957 4.583 3.793 1.00 0.00 N ATOM 362 CA ARG A 27 5.184 4.746 4.562 1.00 0.00 C ATOM 363 C ARG A 27 5.229 3.764 5.729 1.00 0.00 C ATOM 364 O ARG A 27 6.154 2.960 5.840 1.00 0.00 O ATOM 365 CB ARG A 27 5.297 6.180 5.085 1.00 0.00 C ATOM 366 CG ARG A 27 6.523 6.417 5.951 1.00 0.00 C ATOM 367 CD ARG A 27 6.467 7.775 6.635 1.00 0.00 C ATOM 368 NE ARG A 27 5.670 7.739 7.858 1.00 0.00 N ATOM 369 CZ ARG A 27 6.097 7.209 8.999 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.308 6.673 9.072 1.00 0.00 N ATOM 371 NH2 ARG A 27 5.313 7.215 10.069 1.00 0.00 N ATOM 0 H ARG A 27 3.453 5.452 3.613 1.00 0.00 H new ATOM 0 HA ARG A 27 6.026 4.539 3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.323 6.866 4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.403 6.419 5.662 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.596 5.632 6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.421 6.354 5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.479 8.104 6.871 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.045 8.509 5.949 1.00 0.00 H new ATOM 0 HE ARG A 27 4.734 8.143 7.835 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.913 6.667 8.251 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.634 6.267 9.949 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.381 7.627 10.016 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.642 6.808 10.944 1.00 0.00 H new ATOM 385 N GLN A 28 4.223 3.835 6.595 1.00 0.00 N ATOM 386 CA GLN A 28 4.149 2.953 7.754 1.00 0.00 C ATOM 387 C GLN A 28 4.176 1.489 7.325 1.00 0.00 C ATOM 388 O GLN A 28 4.917 0.682 7.885 1.00 0.00 O ATOM 389 CB GLN A 28 2.880 3.238 8.558 1.00 0.00 C ATOM 390 CG GLN A 28 2.891 2.625 9.949 1.00 0.00 C ATOM 391 CD GLN A 28 3.635 3.479 10.958 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.099 4.461 11.472 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.877 3.108 11.246 1.00 0.00 N ATOM 0 H GLN A 28 3.448 4.494 6.516 1.00 0.00 H new ATOM 0 HA GLN A 28 5.019 3.145 8.382 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.750 4.317 8.646 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.019 2.857 8.009 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.865 2.482 10.287 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.352 1.638 9.903 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.281 2.287 10.796 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.427 3.644 11.917 1.00 0.00 H new ATOM 402 N ALA A 29 3.362 1.154 6.330 1.00 0.00 N ATOM 403 CA ALA A 29 3.294 -0.212 5.826 1.00 0.00 C ATOM 404 C ALA A 29 4.681 -0.735 5.469 1.00 0.00 C ATOM 405 O ALA A 29 5.152 -1.718 6.044 1.00 0.00 O ATOM 406 CB ALA A 29 2.374 -0.282 4.616 1.00 0.00 C ATOM 0 H ALA A 29 2.740 1.810 5.857 1.00 0.00 H new ATOM 0 HA ALA A 29 2.888 -0.845 6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.332 -1.308 4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.373 0.043 4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.757 0.369 3.830 1.00 0.00 H new ATOM 412 N LEU A 30 5.331 -0.075 4.518 1.00 0.00 N ATOM 413 CA LEU A 30 6.666 -0.474 4.084 1.00 0.00 C ATOM 414 C LEU A 30 7.546 -0.820 5.280 1.00 0.00 C ATOM 415 O LEU A 30 8.143 -1.895 5.334 1.00 0.00 O ATOM 416 CB LEU A 30 7.314 0.644 3.266 1.00 0.00 C ATOM 417 CG LEU A 30 7.002 0.648 1.769 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.135 2.052 1.200 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.917 -0.318 1.031 1.00 0.00 C ATOM 0 H LEU A 30 4.956 0.739 4.032 1.00 0.00 H new ATOM 0 HA LEU A 30 6.568 -1.362 3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.002 1.601 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.395 0.579 3.391 1.00 0.00 H new ATOM 0 HG LEU A 30 5.972 0.318 1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.909 2.035 0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.438 2.718 1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.153 2.410 1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.681 -0.302 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.955 -0.019 1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.772 -1.326 1.420 1.00 0.00 H new ATOM 431 N MET A 31 7.621 0.097 6.239 1.00 0.00 N ATOM 432 CA MET A 31 8.426 -0.113 7.437 1.00 0.00 C ATOM 433 C MET A 31 8.090 -1.450 8.089 1.00 0.00 C ATOM 434 O MET A 31 8.950 -2.088 8.698 1.00 0.00 O ATOM 435 CB MET A 31 8.201 1.025 8.434 1.00 0.00 C ATOM 436 CG MET A 31 8.445 2.405 7.846 1.00 0.00 C ATOM 437 SD MET A 31 7.548 3.702 8.721 1.00 0.00 S ATOM 438 CE MET A 31 8.426 3.728 10.282 1.00 0.00 C ATOM 0 H MET A 31 7.134 0.993 6.210 1.00 0.00 H new ATOM 0 HA MET A 31 9.475 -0.126 7.143 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.178 0.974 8.807 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.860 0.882 9.291 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.512 2.624 7.875 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.147 2.407 6.797 1.00 0.00 H new ATOM 0 HE1 MET A 31 7.912 4.392 10.977 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.458 2.721 10.698 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.443 4.087 10.122 1.00 0.00 H new ATOM 448 N ASP A 32 6.837 -1.869 7.959 1.00 0.00 N ATOM 449 CA ASP A 32 6.388 -3.132 8.535 1.00 0.00 C ATOM 450 C ASP A 32 6.776 -4.305 7.642 1.00 0.00 C ATOM 451 O ASP A 32 6.972 -5.423 8.118 1.00 0.00 O ATOM 452 CB ASP A 32 4.873 -3.112 8.744 1.00 0.00 C ATOM 453 CG ASP A 32 4.438 -3.974 9.913 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.795 -3.639 11.062 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.742 -4.984 9.679 1.00 0.00 O ATOM 0 H ASP A 32 6.113 -1.353 7.460 1.00 0.00 H new ATOM 0 HA ASP A 32 6.878 -3.257 9.501 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.546 -2.086 8.912 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.379 -3.460 7.837 1.00 0.00 H new ATOM 460 N ASN A 33 6.884 -4.044 6.343 1.00 0.00 N ATOM 461 CA ASN A 33 7.246 -5.079 5.382 1.00 0.00 C ATOM 462 C ASN A 33 8.746 -5.059 5.101 1.00 0.00 C ATOM 463 O ASN A 33 9.231 -5.762 4.215 1.00 0.00 O ATOM 464 CB ASN A 33 6.469 -4.888 4.078 1.00 0.00 C ATOM 465 CG ASN A 33 4.968 -4.955 4.284 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.349 -6.000 4.085 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.376 -3.836 4.686 1.00 0.00 N ATOM 0 H ASN A 33 6.726 -3.124 5.932 1.00 0.00 H new ATOM 0 HA ASN A 33 6.987 -6.046 5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.730 -3.924 3.640 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.769 -5.654 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.368 -3.820 4.842 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.929 -2.993 4.839 1.00 0.00 H new ATOM 474 N GLY A 34 9.475 -4.249 5.863 1.00 0.00 N ATOM 475 CA GLY A 34 10.911 -4.153 5.681 1.00 0.00 C ATOM 476 C GLY A 34 11.287 -3.445 4.395 1.00 0.00 C ATOM 477 O GLY A 34 12.246 -3.826 3.726 1.00 0.00 O ATOM 0 H GLY A 34 9.096 -3.658 6.603 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.346 -3.620 6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.342 -5.154 5.680 1.00 0.00 H new ATOM 481 N ASN A 35 10.528 -2.410 4.048 1.00 0.00 N ATOM 482 CA ASN A 35 10.785 -1.648 2.831 1.00 0.00 C ATOM 483 C ASN A 35 10.416 -2.459 1.593 1.00 0.00 C ATOM 484 O ASN A 35 11.043 -2.328 0.543 1.00 0.00 O ATOM 485 CB ASN A 35 12.257 -1.236 2.764 1.00 0.00 C ATOM 486 CG ASN A 35 12.761 -0.679 4.081 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.720 -1.354 5.110 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.241 0.559 4.055 1.00 0.00 N ATOM 0 H ASN A 35 9.731 -2.080 4.592 1.00 0.00 H new ATOM 0 HA ASN A 35 10.164 -0.752 2.855 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.861 -2.099 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.387 -0.487 1.982 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.595 0.987 4.911 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.256 1.082 3.179 1.00 0.00 H new ATOM 495 N ASN A 36 9.392 -3.297 1.724 1.00 0.00 N ATOM 496 CA ASN A 36 8.939 -4.130 0.616 1.00 0.00 C ATOM 497 C ASN A 36 8.031 -3.340 -0.322 1.00 0.00 C ATOM 498 O ASN A 36 6.962 -2.875 0.077 1.00 0.00 O ATOM 499 CB ASN A 36 8.199 -5.360 1.144 1.00 0.00 C ATOM 500 CG ASN A 36 8.339 -6.558 0.225 1.00 0.00 C ATOM 501 OD1 ASN A 36 8.297 -6.424 -0.998 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.505 -7.737 0.813 1.00 0.00 N ATOM 0 H ASN A 36 8.861 -3.417 2.586 1.00 0.00 H new ATOM 0 HA ASN A 36 9.816 -4.455 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.584 -5.616 2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.143 -5.121 1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.604 -8.580 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.534 -7.800 1.831 1.00 0.00 H new ATOM 509 N LEU A 37 8.463 -3.192 -1.569 1.00 0.00 N ATOM 510 CA LEU A 37 7.689 -2.459 -2.565 1.00 0.00 C ATOM 511 C LEU A 37 6.352 -3.144 -2.828 1.00 0.00 C ATOM 512 O LEU A 37 5.297 -2.514 -2.759 1.00 0.00 O ATOM 513 CB LEU A 37 8.480 -2.342 -3.869 1.00 0.00 C ATOM 514 CG LEU A 37 7.711 -1.799 -5.074 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.355 -0.335 -4.865 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.523 -1.975 -6.349 1.00 0.00 C ATOM 0 H LEU A 37 9.345 -3.570 -1.915 1.00 0.00 H new ATOM 0 HA LEU A 37 7.494 -1.460 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.341 -1.697 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.868 -3.328 -4.125 1.00 0.00 H new ATOM 0 HG LEU A 37 6.786 -2.366 -5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.808 0.034 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.734 -0.235 -3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.268 0.247 -4.737 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.960 -1.583 -7.196 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.465 -1.434 -6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.726 -3.034 -6.508 1.00 0.00 H new ATOM 528 N GLU A 38 6.404 -4.438 -3.127 1.00 0.00 N ATOM 529 CA GLU A 38 5.196 -5.209 -3.398 1.00 0.00 C ATOM 530 C GLU A 38 4.382 -5.411 -2.123 1.00 0.00 C ATOM 531 O GLU A 38 3.286 -4.870 -1.982 1.00 0.00 O ATOM 532 CB GLU A 38 5.556 -6.566 -4.007 1.00 0.00 C ATOM 533 CG GLU A 38 5.650 -6.546 -5.523 1.00 0.00 C ATOM 534 CD GLU A 38 6.632 -7.569 -6.060 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.725 -7.708 -5.473 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.306 -8.231 -7.068 1.00 0.00 O ATOM 0 H GLU A 38 7.269 -4.975 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 38 4.590 -4.649 -4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.510 -6.898 -3.596 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.808 -7.300 -3.707 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.664 -6.737 -5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.951 -5.551 -5.852 1.00 0.00 H new ATOM 543 N ALA A 39 4.927 -6.194 -1.198 1.00 0.00 N ATOM 544 CA ALA A 39 4.253 -6.467 0.065 1.00 0.00 C ATOM 545 C ALA A 39 3.535 -5.226 0.584 1.00 0.00 C ATOM 546 O ALA A 39 2.434 -5.316 1.127 1.00 0.00 O ATOM 547 CB ALA A 39 5.251 -6.972 1.097 1.00 0.00 C ATOM 0 H ALA A 39 5.833 -6.650 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 39 3.505 -7.240 -0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.734 -7.172 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.715 -7.890 0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.020 -6.217 1.260 1.00 0.00 H new ATOM 553 N ALA A 40 4.165 -4.069 0.413 1.00 0.00 N ATOM 554 CA ALA A 40 3.586 -2.809 0.863 1.00 0.00 C ATOM 555 C ALA A 40 2.116 -2.710 0.469 1.00 0.00 C ATOM 556 O ALA A 40 1.234 -2.663 1.329 1.00 0.00 O ATOM 557 CB ALA A 40 4.367 -1.635 0.292 1.00 0.00 C ATOM 0 H ALA A 40 5.077 -3.978 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 40 3.648 -2.777 1.951 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.923 -0.701 0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.403 -1.690 0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.335 -1.672 -0.797 1.00 0.00 H new ATOM 563 N LEU A 41 1.857 -2.678 -0.833 1.00 0.00 N ATOM 564 CA LEU A 41 0.493 -2.584 -1.341 1.00 0.00 C ATOM 565 C LEU A 41 -0.393 -3.662 -0.724 1.00 0.00 C ATOM 566 O LEU A 41 -1.395 -3.361 -0.077 1.00 0.00 O ATOM 567 CB LEU A 41 0.485 -2.711 -2.865 1.00 0.00 C ATOM 568 CG LEU A 41 0.759 -1.426 -3.647 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.308 -1.749 -5.028 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.506 -0.588 -3.757 1.00 0.00 C ATOM 0 H LEU A 41 2.574 -2.716 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 41 0.094 -1.609 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.230 -3.453 -3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.486 -3.099 -3.172 1.00 0.00 H new ATOM 0 HG LEU A 41 1.508 -0.847 -3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.497 -0.823 -5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.239 -2.307 -4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.582 -2.349 -5.577 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.292 0.323 -4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.277 -1.159 -4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.857 -0.326 -2.759 1.00 0.00 H new ATOM 582 N ASN A 42 -0.015 -4.920 -0.929 1.00 0.00 N ATOM 583 CA ASN A 42 -0.774 -6.044 -0.392 1.00 0.00 C ATOM 584 C ASN A 42 -1.366 -5.698 0.971 1.00 0.00 C ATOM 585 O ASN A 42 -2.582 -5.724 1.156 1.00 0.00 O ATOM 586 CB ASN A 42 0.119 -7.280 -0.275 1.00 0.00 C ATOM 587 CG ASN A 42 0.842 -7.596 -1.570 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.398 -8.436 -2.353 1.00 0.00 O ATOM 589 ND2 ASN A 42 1.963 -6.923 -1.801 1.00 0.00 N ATOM 0 H ASN A 42 0.812 -5.187 -1.463 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.592 -6.260 -1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.851 -7.122 0.517 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.488 -8.137 0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.493 -7.093 -2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.294 -6.236 -1.124 1.00 0.00 H new ATOM 596 N VAL A 43 -0.496 -5.375 1.923 1.00 0.00 N ATOM 597 CA VAL A 43 -0.931 -5.022 3.269 1.00 0.00 C ATOM 598 C VAL A 43 -1.989 -3.925 3.235 1.00 0.00 C ATOM 599 O VAL A 43 -2.928 -3.928 4.032 1.00 0.00 O ATOM 600 CB VAL A 43 0.252 -4.553 4.136 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.236 -4.100 5.504 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.286 -5.660 4.270 1.00 0.00 C ATOM 0 H VAL A 43 0.515 -5.351 1.787 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.360 -5.922 3.709 1.00 0.00 H new ATOM 0 HB VAL A 43 0.725 -3.703 3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.613 -3.772 6.103 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.937 -3.274 5.385 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.735 -4.929 6.005 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.115 -5.311 4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.828 -6.531 4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.658 -5.932 3.282 1.00 0.00 H new ATOM 612 N LEU A 44 -1.832 -2.988 2.306 1.00 0.00 N ATOM 613 CA LEU A 44 -2.774 -1.883 2.167 1.00 0.00 C ATOM 614 C LEU A 44 -4.089 -2.363 1.561 1.00 0.00 C ATOM 615 O LEU A 44 -5.165 -1.890 1.932 1.00 0.00 O ATOM 616 CB LEU A 44 -2.171 -0.779 1.297 1.00 0.00 C ATOM 617 CG LEU A 44 -0.905 -0.114 1.838 1.00 0.00 C ATOM 618 CD1 LEU A 44 -0.034 0.384 0.696 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.264 1.030 2.776 1.00 0.00 C ATOM 0 H LEU A 44 -1.061 -2.972 1.638 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.977 -1.483 3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.946 -1.199 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.927 -0.008 1.148 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.339 -0.856 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.862 0.854 1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.251 -0.456 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.590 1.111 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.351 1.492 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.851 1.773 2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.847 0.645 3.613 1.00 0.00 H new ATOM 631 N LEU A 45 -3.997 -3.305 0.630 1.00 0.00 N ATOM 632 CA LEU A 45 -5.180 -3.851 -0.026 1.00 0.00 C ATOM 633 C LEU A 45 -5.909 -4.828 0.890 1.00 0.00 C ATOM 634 O LEU A 45 -7.052 -4.594 1.283 1.00 0.00 O ATOM 635 CB LEU A 45 -4.787 -4.552 -1.329 1.00 0.00 C ATOM 636 CG LEU A 45 -3.849 -3.774 -2.253 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.266 -4.692 -3.316 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.583 -2.607 -2.897 1.00 0.00 C ATOM 0 H LEU A 45 -3.115 -3.707 0.312 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.853 -3.024 -0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.313 -5.501 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.697 -4.786 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.028 -3.376 -1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.601 -4.122 -3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.705 -5.494 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.074 -5.119 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.901 -2.064 -3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.423 -2.983 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.952 -1.936 -2.121 1.00 0.00 H new ATOM 650 N THR A 46 -5.239 -5.925 1.230 1.00 0.00 N ATOM 651 CA THR A 46 -5.821 -6.938 2.101 1.00 0.00 C ATOM 652 C THR A 46 -6.601 -6.297 3.243 1.00 0.00 C ATOM 653 O THR A 46 -7.698 -6.741 3.585 1.00 0.00 O ATOM 654 CB THR A 46 -4.739 -7.863 2.689 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.352 -8.928 3.425 1.00 0.00 O ATOM 656 CG2 THR A 46 -3.799 -7.087 3.599 1.00 0.00 C ATOM 0 H THR A 46 -4.292 -6.134 0.915 1.00 0.00 H new ATOM 0 HA THR A 46 -6.500 -7.530 1.488 1.00 0.00 H new ATOM 0 HB THR A 46 -4.160 -8.278 1.864 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.657 -9.512 3.794 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.044 -7.762 4.002 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.312 -6.296 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.367 -6.647 4.419 1.00 0.00 H new