USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 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 Set 1.1: A 28 GLN : amide:sc= -1.31 K(o=-4.2,f=-1.4) USER MOD Set 1.2: A 31 MET CE :methyl 137:sc= -2.85! (180deg=-0.439) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= -0.0579 (180deg=-0.333) USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0772) USER MOD Single : A 15 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.52) USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.622 USER MOD Single : A 19 MET CE :methyl 179:sc= -0.134 (180deg=-0.135) 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 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.254 K(o=0.25,f=-3.7!) USER MOD Single : A 35 ASN : amide:sc= -0.504 K(o=-0.5,f=-1.4) USER MOD Single : A 36 ASN : amide:sc= -3.3 K(o=-3.3,f=-8.4!) USER MOD Single : A 42 ASN : amide:sc= -8.17! K(o=-8.2!,f=-2.6) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.648 3.850 6.065 1.00 0.00 N ATOM 67 CA VAL A 8 10.893 3.474 4.875 1.00 0.00 C ATOM 68 C VAL A 8 11.652 3.842 3.605 1.00 0.00 C ATOM 69 O VAL A 8 12.363 4.846 3.562 1.00 0.00 O ATOM 70 CB VAL A 8 9.511 4.153 4.849 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.653 5.660 5.005 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.773 3.809 3.564 1.00 0.00 C ATOM 0 HA VAL A 8 10.757 2.393 4.914 1.00 0.00 H new ATOM 0 HB VAL A 8 8.926 3.779 5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.666 6.123 4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.139 5.883 5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.256 6.055 4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.798 4.297 3.562 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.353 4.154 2.708 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.638 2.729 3.500 1.00 0.00 H new ATOM 82 N ASP A 9 11.495 3.023 2.571 1.00 0.00 N ATOM 83 CA ASP A 9 12.163 3.262 1.297 1.00 0.00 C ATOM 84 C ASP A 9 11.372 4.249 0.445 1.00 0.00 C ATOM 85 O ASP A 9 10.380 3.882 -0.186 1.00 0.00 O ATOM 86 CB ASP A 9 12.347 1.947 0.538 1.00 0.00 C ATOM 87 CG ASP A 9 13.227 2.103 -0.686 1.00 0.00 C ATOM 88 OD1 ASP A 9 12.813 2.809 -1.629 1.00 0.00 O ATOM 89 OD2 ASP A 9 14.331 1.520 -0.701 1.00 0.00 O ATOM 0 H ASP A 9 10.911 2.187 2.590 1.00 0.00 H new ATOM 0 HA ASP A 9 13.143 3.693 1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.785 1.204 1.205 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.372 1.567 0.234 1.00 0.00 H new ATOM 94 N GLU A 10 11.816 5.502 0.432 1.00 0.00 N ATOM 95 CA GLU A 10 11.148 6.541 -0.342 1.00 0.00 C ATOM 96 C GLU A 10 10.843 6.055 -1.756 1.00 0.00 C ATOM 97 O GLU A 10 9.696 6.090 -2.203 1.00 0.00 O ATOM 98 CB GLU A 10 12.013 7.802 -0.399 1.00 0.00 C ATOM 99 CG GLU A 10 11.719 8.793 0.714 1.00 0.00 C ATOM 100 CD GLU A 10 12.499 8.496 1.980 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.739 8.647 1.961 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.871 8.114 2.989 1.00 0.00 O ATOM 0 H GLU A 10 12.635 5.822 0.949 1.00 0.00 H new ATOM 0 HA GLU A 10 10.206 6.778 0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.063 7.514 -0.350 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.862 8.293 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.959 9.800 0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.652 8.778 0.937 1.00 0.00 H new ATOM 109 N LYS A 11 11.878 5.603 -2.456 1.00 0.00 N ATOM 110 CA LYS A 11 11.723 5.110 -3.819 1.00 0.00 C ATOM 111 C LYS A 11 10.565 4.121 -3.912 1.00 0.00 C ATOM 112 O LYS A 11 9.765 4.174 -4.846 1.00 0.00 O ATOM 113 CB LYS A 11 13.016 4.442 -4.291 1.00 0.00 C ATOM 114 CG LYS A 11 14.102 5.428 -4.684 1.00 0.00 C ATOM 115 CD LYS A 11 13.926 5.913 -6.113 1.00 0.00 C ATOM 116 CE LYS A 11 14.420 4.882 -7.116 1.00 0.00 C ATOM 117 NZ LYS A 11 15.899 4.719 -7.060 1.00 0.00 N ATOM 0 H LYS A 11 12.834 5.568 -2.101 1.00 0.00 H new ATOM 0 HA LYS A 11 11.504 5.961 -4.464 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.393 3.797 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.793 3.801 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.083 6.280 -4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.079 4.956 -4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.874 6.128 -6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.471 6.847 -6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.941 3.923 -6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.125 5.183 -8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.233 4.274 -7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.347 5.651 -6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.152 4.117 -6.250 1.00 0.00 H new ATOM 131 N ALA A 12 10.480 3.223 -2.937 1.00 0.00 N ATOM 132 CA ALA A 12 9.418 2.225 -2.907 1.00 0.00 C ATOM 133 C ALA A 12 8.095 2.845 -2.470 1.00 0.00 C ATOM 134 O ALA A 12 7.021 2.346 -2.809 1.00 0.00 O ATOM 135 CB ALA A 12 9.796 1.078 -1.981 1.00 0.00 C ATOM 0 H ALA A 12 11.134 3.166 -2.157 1.00 0.00 H new ATOM 0 HA ALA A 12 9.292 1.835 -3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.993 0.341 -1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.714 0.610 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.952 1.461 -0.973 1.00 0.00 H new ATOM 141 N LEU A 13 8.178 3.936 -1.716 1.00 0.00 N ATOM 142 CA LEU A 13 6.987 4.624 -1.232 1.00 0.00 C ATOM 143 C LEU A 13 6.289 5.369 -2.366 1.00 0.00 C ATOM 144 O LEU A 13 5.175 5.022 -2.758 1.00 0.00 O ATOM 145 CB LEU A 13 7.357 5.603 -0.116 1.00 0.00 C ATOM 146 CG LEU A 13 6.311 6.667 0.218 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.274 6.112 1.182 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.976 7.905 0.802 1.00 0.00 C ATOM 0 H LEU A 13 9.058 4.363 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 13 6.301 3.875 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.565 5.030 0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.283 6.107 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 13 5.804 6.952 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.538 6.883 1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.775 5.257 0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.765 5.798 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.216 8.651 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.510 7.636 1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.679 8.316 0.078 1.00 0.00 H new ATOM 160 N LYS A 14 6.954 6.393 -2.892 1.00 0.00 N ATOM 161 CA LYS A 14 6.401 7.185 -3.984 1.00 0.00 C ATOM 162 C LYS A 14 5.788 6.285 -5.052 1.00 0.00 C ATOM 163 O LYS A 14 4.694 6.552 -5.550 1.00 0.00 O ATOM 164 CB LYS A 14 7.488 8.065 -4.604 1.00 0.00 C ATOM 165 CG LYS A 14 7.021 8.840 -5.824 1.00 0.00 C ATOM 166 CD LYS A 14 6.098 9.984 -5.437 1.00 0.00 C ATOM 167 CE LYS A 14 6.882 11.191 -4.945 1.00 0.00 C ATOM 168 NZ LYS A 14 7.545 11.915 -6.065 1.00 0.00 N ATOM 0 H LYS A 14 7.877 6.694 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 14 5.616 7.822 -3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.847 8.768 -3.853 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.335 7.439 -4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.885 9.233 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.502 8.167 -6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.490 10.269 -6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.412 9.652 -4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.211 11.871 -4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.634 10.867 -4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.895 12.833 -5.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.343 11.350 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.861 12.068 -6.833 1.00 0.00 H new ATOM 182 N HIS A 15 6.500 5.218 -5.401 1.00 0.00 N ATOM 183 CA HIS A 15 6.025 4.278 -6.409 1.00 0.00 C ATOM 184 C HIS A 15 4.606 3.814 -6.095 1.00 0.00 C ATOM 185 O HIS A 15 3.793 3.616 -6.998 1.00 0.00 O ATOM 186 CB HIS A 15 6.961 3.072 -6.494 1.00 0.00 C ATOM 187 CG HIS A 15 6.632 2.135 -7.615 1.00 0.00 C ATOM 188 ND1 HIS A 15 7.230 2.206 -8.855 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.761 1.100 -7.678 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.741 1.257 -9.633 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.848 0.571 -8.942 1.00 0.00 N ATOM 0 H HIS A 15 7.408 4.983 -5.000 1.00 0.00 H new ATOM 0 HA HIS A 15 6.016 4.790 -7.371 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.985 3.425 -6.616 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.922 2.526 -5.552 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.118 0.755 -6.882 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.023 1.073 -10.659 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.311 -0.223 -9.291 1.00 0.00 H new ATOM 200 N ILE A 16 4.316 3.643 -4.809 1.00 0.00 N ATOM 201 CA ILE A 16 2.996 3.204 -4.376 1.00 0.00 C ATOM 202 C ILE A 16 2.008 4.366 -4.357 1.00 0.00 C ATOM 203 O ILE A 16 0.968 4.323 -5.015 1.00 0.00 O ATOM 204 CB ILE A 16 3.046 2.564 -2.976 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.057 1.416 -2.952 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.666 2.070 -2.569 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.520 1.047 -1.560 1.00 0.00 C ATOM 0 H ILE A 16 4.978 3.802 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 16 2.661 2.457 -5.096 1.00 0.00 H new ATOM 0 HB ILE A 16 3.366 3.320 -2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.610 0.540 -3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.923 1.693 -3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.718 1.620 -1.577 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.970 2.909 -2.551 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.319 1.326 -3.287 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.235 0.226 -1.620 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.996 1.910 -1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.663 0.738 -0.961 1.00 0.00 H new ATOM 219 N THR A 17 2.342 5.406 -3.599 1.00 0.00 N ATOM 220 CA THR A 17 1.486 6.581 -3.494 1.00 0.00 C ATOM 221 C THR A 17 0.889 6.949 -4.847 1.00 0.00 C ATOM 222 O THR A 17 -0.223 7.470 -4.923 1.00 0.00 O ATOM 223 CB THR A 17 2.259 7.792 -2.940 1.00 0.00 C ATOM 224 OG1 THR A 17 3.299 8.167 -3.850 1.00 0.00 O ATOM 225 CG2 THR A 17 2.860 7.474 -1.579 1.00 0.00 C ATOM 0 H THR A 17 3.199 5.458 -3.049 1.00 0.00 H new ATOM 0 HA THR A 17 0.683 6.326 -2.803 1.00 0.00 H new ATOM 0 HB THR A 17 1.560 8.620 -2.826 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.549 7.394 -4.398 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.401 8.344 -1.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.064 7.217 -0.881 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.547 6.632 -1.672 1.00 0.00 H new ATOM 233 N GLU A 18 1.634 6.673 -5.912 1.00 0.00 N ATOM 234 CA GLU A 18 1.177 6.976 -7.263 1.00 0.00 C ATOM 235 C GLU A 18 -0.186 6.344 -7.531 1.00 0.00 C ATOM 236 O GLU A 18 -1.084 6.987 -8.073 1.00 0.00 O ATOM 237 CB GLU A 18 2.193 6.479 -8.293 1.00 0.00 C ATOM 238 CG GLU A 18 3.491 7.269 -8.299 1.00 0.00 C ATOM 239 CD GLU A 18 3.444 8.460 -9.237 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.799 8.296 -10.423 1.00 0.00 O ATOM 241 OE2 GLU A 18 3.052 9.556 -8.785 1.00 0.00 O ATOM 0 H GLU A 18 2.556 6.240 -5.866 1.00 0.00 H new ATOM 0 HA GLU A 18 1.080 8.058 -7.352 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.416 5.431 -8.094 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.744 6.526 -9.285 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.706 7.615 -7.288 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.310 6.613 -8.592 1.00 0.00 H new ATOM 248 N MET A 19 -0.331 5.080 -7.147 1.00 0.00 N ATOM 249 CA MET A 19 -1.584 4.360 -7.345 1.00 0.00 C ATOM 250 C MET A 19 -2.736 5.071 -6.641 1.00 0.00 C ATOM 251 O MET A 19 -3.888 4.970 -7.059 1.00 0.00 O ATOM 252 CB MET A 19 -1.461 2.926 -6.826 1.00 0.00 C ATOM 253 CG MET A 19 -0.600 2.034 -7.706 1.00 0.00 C ATOM 254 SD MET A 19 -0.684 0.298 -7.227 1.00 0.00 S ATOM 255 CE MET A 19 0.815 -0.333 -7.977 1.00 0.00 C ATOM 0 H MET A 19 0.403 4.533 -6.697 1.00 0.00 H new ATOM 0 HA MET A 19 -1.795 4.335 -8.414 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.040 2.947 -5.821 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.457 2.491 -6.745 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.919 2.137 -8.743 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.435 2.371 -7.656 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.914 -1.395 -7.754 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.769 -0.192 -9.057 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.675 0.204 -7.578 1.00 0.00 H new ATOM 265 N GLY A 20 -2.415 5.789 -5.569 1.00 0.00 N ATOM 266 CA GLY A 20 -3.435 6.505 -4.824 1.00 0.00 C ATOM 267 C GLY A 20 -3.514 6.062 -3.377 1.00 0.00 C ATOM 268 O GLY A 20 -4.604 5.870 -2.837 1.00 0.00 O ATOM 0 H GLY A 20 -1.468 5.888 -5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.226 7.574 -4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.403 6.352 -5.301 1.00 0.00 H new ATOM 272 N PHE A 21 -2.356 5.899 -2.746 1.00 0.00 N ATOM 273 CA PHE A 21 -2.298 5.473 -1.352 1.00 0.00 C ATOM 274 C PHE A 21 -1.787 6.600 -0.460 1.00 0.00 C ATOM 275 O PHE A 21 -0.915 7.374 -0.856 1.00 0.00 O ATOM 276 CB PHE A 21 -1.396 4.245 -1.209 1.00 0.00 C ATOM 277 CG PHE A 21 -2.048 2.967 -1.651 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.792 2.209 -0.761 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.918 2.523 -2.957 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.394 1.032 -1.165 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.518 1.347 -3.367 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.256 0.600 -2.470 1.00 0.00 C ATOM 0 H PHE A 21 -1.445 6.055 -3.177 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.308 5.212 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.488 4.401 -1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.092 4.147 -0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.903 2.542 0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.341 3.102 -3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.972 0.451 -0.461 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.410 1.013 -4.388 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.724 -0.320 -2.788 1.00 0.00 H new ATOM 292 N SER A 22 -2.337 6.687 0.747 1.00 0.00 N ATOM 293 CA SER A 22 -1.942 7.722 1.695 1.00 0.00 C ATOM 294 C SER A 22 -0.466 7.590 2.059 1.00 0.00 C ATOM 295 O SER A 22 0.006 6.508 2.408 1.00 0.00 O ATOM 296 CB SER A 22 -2.799 7.640 2.960 1.00 0.00 C ATOM 297 OG SER A 22 -4.014 8.352 2.799 1.00 0.00 O ATOM 0 H SER A 22 -3.058 6.053 1.092 1.00 0.00 H new ATOM 0 HA SER A 22 -2.097 8.691 1.222 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.013 6.597 3.191 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.245 8.047 3.806 1.00 0.00 H new ATOM 0 HG SER A 22 -4.545 8.283 3.620 1.00 0.00 H new ATOM 303 N LYS A 23 0.260 8.700 1.973 1.00 0.00 N ATOM 304 CA LYS A 23 1.682 8.712 2.293 1.00 0.00 C ATOM 305 C LYS A 23 1.933 8.124 3.678 1.00 0.00 C ATOM 306 O LYS A 23 2.913 7.412 3.891 1.00 0.00 O ATOM 307 CB LYS A 23 2.229 10.140 2.227 1.00 0.00 C ATOM 308 CG LYS A 23 3.713 10.209 1.909 1.00 0.00 C ATOM 309 CD LYS A 23 4.204 11.645 1.852 1.00 0.00 C ATOM 310 CE LYS A 23 3.815 12.315 0.543 1.00 0.00 C ATOM 311 NZ LYS A 23 4.045 13.786 0.583 1.00 0.00 N ATOM 0 H LYS A 23 -0.114 9.604 1.684 1.00 0.00 H new ATOM 0 HA LYS A 23 2.200 8.097 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.677 10.697 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.047 10.634 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.274 9.661 2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.905 9.720 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.787 12.207 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.288 11.665 1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.391 11.879 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.764 12.117 0.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.768 14.206 -0.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.476 14.206 1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.052 13.975 0.759 1.00 0.00 H new ATOM 325 N GLU A 24 1.040 8.427 4.615 1.00 0.00 N ATOM 326 CA GLU A 24 1.166 7.927 5.979 1.00 0.00 C ATOM 327 C GLU A 24 0.962 6.415 6.026 1.00 0.00 C ATOM 328 O GLU A 24 1.639 5.710 6.773 1.00 0.00 O ATOM 329 CB GLU A 24 0.152 8.617 6.894 1.00 0.00 C ATOM 330 CG GLU A 24 -1.290 8.438 6.451 1.00 0.00 C ATOM 331 CD GLU A 24 -2.284 8.898 7.499 1.00 0.00 C ATOM 332 OE1 GLU A 24 -2.033 8.660 8.699 1.00 0.00 O ATOM 333 OE2 GLU A 24 -3.313 9.496 7.120 1.00 0.00 O ATOM 0 H GLU A 24 0.222 9.016 4.455 1.00 0.00 H new ATOM 0 HA GLU A 24 2.174 8.152 6.329 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.263 8.226 7.905 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.380 9.682 6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.455 8.996 5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.468 7.387 6.223 1.00 0.00 H new ATOM 340 N ALA A 25 0.024 5.925 5.221 1.00 0.00 N ATOM 341 CA ALA A 25 -0.268 4.498 5.169 1.00 0.00 C ATOM 342 C ALA A 25 0.862 3.731 4.491 1.00 0.00 C ATOM 343 O ALA A 25 1.334 2.719 5.007 1.00 0.00 O ATOM 344 CB ALA A 25 -1.584 4.255 4.444 1.00 0.00 C ATOM 0 H ALA A 25 -0.546 6.495 4.596 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.357 4.132 6.192 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.790 3.185 4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.390 4.764 4.972 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.516 4.642 3.427 1.00 0.00 H new ATOM 350 N SER A 26 1.290 4.219 3.331 1.00 0.00 N ATOM 351 CA SER A 26 2.361 3.576 2.580 1.00 0.00 C ATOM 352 C SER A 26 3.685 3.669 3.334 1.00 0.00 C ATOM 353 O SER A 26 4.406 2.681 3.467 1.00 0.00 O ATOM 354 CB SER A 26 2.502 4.219 1.199 1.00 0.00 C ATOM 355 OG SER A 26 1.611 3.629 0.268 1.00 0.00 O ATOM 0 H SER A 26 0.911 5.058 2.891 1.00 0.00 H new ATOM 0 HA SER A 26 2.105 2.524 2.458 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.303 5.288 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.527 4.109 0.846 1.00 0.00 H new ATOM 0 HG SER A 26 1.720 4.059 -0.606 1.00 0.00 H new ATOM 361 N ARG A 27 3.996 4.864 3.825 1.00 0.00 N ATOM 362 CA ARG A 27 5.232 5.088 4.564 1.00 0.00 C ATOM 363 C ARG A 27 5.401 4.048 5.668 1.00 0.00 C ATOM 364 O ARG A 27 6.426 3.371 5.743 1.00 0.00 O ATOM 365 CB ARG A 27 5.244 6.494 5.167 1.00 0.00 C ATOM 366 CG ARG A 27 6.425 6.752 6.088 1.00 0.00 C ATOM 367 CD ARG A 27 6.438 8.188 6.588 1.00 0.00 C ATOM 368 NE ARG A 27 7.183 9.072 5.694 1.00 0.00 N ATOM 369 CZ ARG A 27 7.693 10.239 6.071 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.540 10.661 7.319 1.00 0.00 N ATOM 371 NH2 ARG A 27 8.358 10.986 5.200 1.00 0.00 N ATOM 0 H ARG A 27 3.409 5.692 3.724 1.00 0.00 H new ATOM 0 HA ARG A 27 6.065 4.992 3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.257 7.226 4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.320 6.649 5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.381 6.070 6.937 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.354 6.542 5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.414 8.548 6.683 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.881 8.221 7.583 1.00 0.00 H new ATOM 0 HE ARG A 27 7.319 8.777 4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.030 10.089 7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.933 11.558 7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.478 10.664 4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.749 11.882 5.491 1.00 0.00 H new ATOM 385 N GLN A 28 4.390 3.929 6.522 1.00 0.00 N ATOM 386 CA GLN A 28 4.428 2.973 7.622 1.00 0.00 C ATOM 387 C GLN A 28 4.424 1.540 7.098 1.00 0.00 C ATOM 388 O GLN A 28 5.309 0.749 7.421 1.00 0.00 O ATOM 389 CB GLN A 28 3.236 3.190 8.556 1.00 0.00 C ATOM 390 CG GLN A 28 3.376 2.484 9.895 1.00 0.00 C ATOM 391 CD GLN A 28 4.072 3.339 10.935 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.430 3.901 11.824 1.00 0.00 O ATOM 393 NE2 GLN A 28 5.392 3.441 10.831 1.00 0.00 N ATOM 0 H GLN A 28 3.535 4.483 6.473 1.00 0.00 H new ATOM 0 HA GLN A 28 5.351 3.135 8.179 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.111 4.259 8.730 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.330 2.839 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.387 2.207 10.261 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.936 1.559 9.757 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.883 2.958 10.079 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.915 4.002 11.504 1.00 0.00 H new ATOM 402 N ALA A 29 3.422 1.214 6.289 1.00 0.00 N ATOM 403 CA ALA A 29 3.304 -0.123 5.720 1.00 0.00 C ATOM 404 C ALA A 29 4.667 -0.664 5.302 1.00 0.00 C ATOM 405 O ALA A 29 5.094 -1.723 5.764 1.00 0.00 O ATOM 406 CB ALA A 29 2.353 -0.108 4.532 1.00 0.00 C ATOM 0 H ALA A 29 2.680 1.857 6.013 1.00 0.00 H new ATOM 0 HA ALA A 29 2.900 -0.784 6.487 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.274 -1.113 4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.369 0.228 4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.734 0.571 3.769 1.00 0.00 H new ATOM 412 N LEU A 30 5.345 0.069 4.426 1.00 0.00 N ATOM 413 CA LEU A 30 6.661 -0.338 3.945 1.00 0.00 C ATOM 414 C LEU A 30 7.564 -0.742 5.106 1.00 0.00 C ATOM 415 O LEU A 30 8.150 -1.824 5.102 1.00 0.00 O ATOM 416 CB LEU A 30 7.309 0.797 3.150 1.00 0.00 C ATOM 417 CG LEU A 30 6.981 0.844 1.658 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.227 2.238 1.101 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.803 -0.188 0.899 1.00 0.00 C ATOM 0 H LEU A 30 5.006 0.948 4.034 1.00 0.00 H new ATOM 0 HA LEU A 30 6.531 -1.202 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.009 1.744 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.391 0.720 3.261 1.00 0.00 H new ATOM 0 HG LEU A 30 5.925 0.605 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.988 2.252 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.595 2.956 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.274 2.506 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.557 -0.141 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.864 0.021 1.035 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.578 -1.184 1.280 1.00 0.00 H new ATOM 431 N MET A 31 7.670 0.135 6.099 1.00 0.00 N ATOM 432 CA MET A 31 8.499 -0.132 7.268 1.00 0.00 C ATOM 433 C MET A 31 8.066 -1.421 7.960 1.00 0.00 C ATOM 434 O MET A 31 8.894 -2.162 8.489 1.00 0.00 O ATOM 435 CB MET A 31 8.424 1.038 8.251 1.00 0.00 C ATOM 436 CG MET A 31 8.844 2.368 7.646 1.00 0.00 C ATOM 437 SD MET A 31 9.572 3.484 8.860 1.00 0.00 S ATOM 438 CE MET A 31 8.381 3.359 10.192 1.00 0.00 C ATOM 0 H MET A 31 7.192 1.036 6.117 1.00 0.00 H new ATOM 0 HA MET A 31 9.529 -0.250 6.932 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.403 1.124 8.624 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.060 0.822 9.110 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.563 2.188 6.847 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.976 2.847 7.193 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.906 3.284 11.144 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.746 4.245 10.197 1.00 0.00 H new ATOM 0 HE3 MET A 31 7.764 2.472 10.047 1.00 0.00 H new ATOM 448 N ASP A 32 6.763 -1.681 7.952 1.00 0.00 N ATOM 449 CA ASP A 32 6.219 -2.881 8.578 1.00 0.00 C ATOM 450 C ASP A 32 6.635 -4.131 7.809 1.00 0.00 C ATOM 451 O ASP A 32 7.025 -5.135 8.402 1.00 0.00 O ATOM 452 CB ASP A 32 4.694 -2.796 8.653 1.00 0.00 C ATOM 453 CG ASP A 32 4.213 -2.142 9.933 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.857 -1.171 10.381 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.192 -2.601 10.487 1.00 0.00 O ATOM 0 H ASP A 32 6.064 -1.077 7.519 1.00 0.00 H new ATOM 0 HA ASP A 32 6.621 -2.948 9.589 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.322 -2.231 7.798 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.273 -3.799 8.580 1.00 0.00 H new ATOM 460 N ASN A 33 6.546 -4.061 6.484 1.00 0.00 N ATOM 461 CA ASN A 33 6.911 -5.188 5.633 1.00 0.00 C ATOM 462 C ASN A 33 8.420 -5.234 5.409 1.00 0.00 C ATOM 463 O ASN A 33 8.956 -6.230 4.924 1.00 0.00 O ATOM 464 CB ASN A 33 6.187 -5.095 4.289 1.00 0.00 C ATOM 465 CG ASN A 33 4.679 -5.095 4.443 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.053 -6.151 4.536 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.087 -3.906 4.471 1.00 0.00 N ATOM 0 H ASN A 33 6.225 -3.236 5.977 1.00 0.00 H new ATOM 0 HA ASN A 33 6.608 -6.105 6.138 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.497 -4.185 3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.485 -5.934 3.660 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.074 -3.843 4.573 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.645 -3.056 4.391 1.00 0.00 H new ATOM 474 N GLY A 34 9.099 -4.149 5.767 1.00 0.00 N ATOM 475 CA GLY A 34 10.539 -4.086 5.597 1.00 0.00 C ATOM 476 C GLY A 34 10.940 -3.555 4.235 1.00 0.00 C ATOM 477 O GLY A 34 11.629 -4.235 3.475 1.00 0.00 O ATOM 0 H GLY A 34 8.678 -3.313 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.966 -3.449 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.962 -5.081 5.734 1.00 0.00 H new ATOM 481 N ASN A 35 10.507 -2.338 3.925 1.00 0.00 N ATOM 482 CA ASN A 35 10.823 -1.718 2.643 1.00 0.00 C ATOM 483 C ASN A 35 10.404 -2.618 1.485 1.00 0.00 C ATOM 484 O ASN A 35 11.091 -2.697 0.467 1.00 0.00 O ATOM 485 CB ASN A 35 12.321 -1.417 2.554 1.00 0.00 C ATOM 486 CG ASN A 35 12.884 -0.894 3.861 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.215 -1.666 4.761 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.996 0.425 3.971 1.00 0.00 N ATOM 0 H ASN A 35 9.937 -1.761 4.543 1.00 0.00 H new ATOM 0 HA ASN A 35 10.266 -0.783 2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.855 -2.324 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.495 -0.683 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.369 0.836 4.827 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.709 1.027 3.199 1.00 0.00 H new ATOM 495 N ASN A 36 9.272 -3.294 1.648 1.00 0.00 N ATOM 496 CA ASN A 36 8.760 -4.189 0.616 1.00 0.00 C ATOM 497 C ASN A 36 7.878 -3.432 -0.372 1.00 0.00 C ATOM 498 O ASN A 36 6.717 -3.138 -0.084 1.00 0.00 O ATOM 499 CB ASN A 36 7.969 -5.334 1.251 1.00 0.00 C ATOM 500 CG ASN A 36 8.836 -6.225 2.119 1.00 0.00 C ATOM 501 OD1 ASN A 36 9.838 -5.779 2.679 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.454 -7.492 2.235 1.00 0.00 N ATOM 0 H ASN A 36 8.691 -3.239 2.485 1.00 0.00 H new ATOM 0 HA ASN A 36 9.610 -4.602 0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.159 -4.922 1.853 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.509 -5.933 0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.998 -8.139 2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.616 -7.818 1.753 1.00 0.00 H new ATOM 509 N LEU A 37 8.435 -3.121 -1.536 1.00 0.00 N ATOM 510 CA LEU A 37 7.699 -2.399 -2.568 1.00 0.00 C ATOM 511 C LEU A 37 6.351 -3.059 -2.838 1.00 0.00 C ATOM 512 O LEU A 37 5.305 -2.417 -2.743 1.00 0.00 O ATOM 513 CB LEU A 37 8.518 -2.339 -3.859 1.00 0.00 C ATOM 514 CG LEU A 37 7.802 -1.764 -5.082 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.410 -0.315 -4.838 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.682 -1.879 -6.318 1.00 0.00 C ATOM 0 H LEU A 37 9.394 -3.357 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 37 7.521 -1.385 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.411 -1.742 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.853 -3.348 -4.100 1.00 0.00 H new ATOM 0 HG LEU A 37 6.893 -2.341 -5.252 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.902 0.078 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.742 -0.259 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.305 0.276 -4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.157 -1.465 -7.179 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.608 -1.327 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.913 -2.928 -6.504 1.00 0.00 H new ATOM 528 N GLU A 38 6.383 -4.345 -3.173 1.00 0.00 N ATOM 529 CA GLU A 38 5.163 -5.091 -3.455 1.00 0.00 C ATOM 530 C GLU A 38 4.366 -5.334 -2.176 1.00 0.00 C ATOM 531 O GLU A 38 3.278 -4.788 -1.997 1.00 0.00 O ATOM 532 CB GLU A 38 5.498 -6.427 -4.121 1.00 0.00 C ATOM 533 CG GLU A 38 5.551 -6.355 -5.638 1.00 0.00 C ATOM 534 CD GLU A 38 6.517 -7.359 -6.236 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.566 -7.619 -5.612 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.222 -7.886 -7.330 1.00 0.00 O ATOM 0 H GLU A 38 7.240 -4.891 -3.256 1.00 0.00 H new ATOM 0 HA GLU A 38 4.553 -4.497 -4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.461 -6.778 -3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.754 -7.167 -3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.554 -6.531 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.844 -5.350 -5.940 1.00 0.00 H new ATOM 543 N ALA A 39 4.916 -6.157 -1.290 1.00 0.00 N ATOM 544 CA ALA A 39 4.259 -6.471 -0.028 1.00 0.00 C ATOM 545 C ALA A 39 3.532 -5.253 0.531 1.00 0.00 C ATOM 546 O ALA A 39 2.433 -5.368 1.072 1.00 0.00 O ATOM 547 CB ALA A 39 5.273 -6.991 0.981 1.00 0.00 C ATOM 0 H ALA A 39 5.816 -6.619 -1.423 1.00 0.00 H new ATOM 0 HA ALA A 39 3.519 -7.249 -0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.768 -7.221 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.744 -7.893 0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.034 -6.231 1.156 1.00 0.00 H new ATOM 553 N ALA A 40 4.153 -4.086 0.396 1.00 0.00 N ATOM 554 CA ALA A 40 3.564 -2.846 0.886 1.00 0.00 C ATOM 555 C ALA A 40 2.102 -2.731 0.470 1.00 0.00 C ATOM 556 O ALA A 40 1.205 -2.698 1.314 1.00 0.00 O ATOM 557 CB ALA A 40 4.355 -1.649 0.380 1.00 0.00 C ATOM 0 H ALA A 40 5.064 -3.973 -0.049 1.00 0.00 H new ATOM 0 HA ALA A 40 3.605 -2.859 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.903 -0.730 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.384 -1.717 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.345 -1.641 -0.710 1.00 0.00 H new ATOM 563 N LEU A 41 1.867 -2.668 -0.836 1.00 0.00 N ATOM 564 CA LEU A 41 0.512 -2.555 -1.366 1.00 0.00 C ATOM 565 C LEU A 41 -0.387 -3.649 -0.798 1.00 0.00 C ATOM 566 O LEU A 41 -1.422 -3.365 -0.197 1.00 0.00 O ATOM 567 CB LEU A 41 0.532 -2.636 -2.893 1.00 0.00 C ATOM 568 CG LEU A 41 0.905 -1.349 -3.629 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.592 -1.668 -4.948 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.330 -0.492 -3.863 1.00 0.00 C ATOM 0 H LEU A 41 2.597 -2.693 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 41 0.110 -1.587 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.235 -3.415 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.454 -2.952 -3.233 1.00 0.00 H new ATOM 0 HG LEU A 41 1.601 -0.786 -3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.850 -0.740 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.499 -2.241 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.920 -2.252 -5.576 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.046 0.420 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.050 -1.048 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.780 -0.234 -2.905 1.00 0.00 H new ATOM 582 N ASN A 42 0.017 -4.900 -0.993 1.00 0.00 N ATOM 583 CA ASN A 42 -0.751 -6.037 -0.498 1.00 0.00 C ATOM 584 C ASN A 42 -1.428 -5.701 0.827 1.00 0.00 C ATOM 585 O ASN A 42 -2.656 -5.670 0.919 1.00 0.00 O ATOM 586 CB ASN A 42 0.157 -7.256 -0.325 1.00 0.00 C ATOM 587 CG ASN A 42 0.919 -7.594 -1.592 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.528 -8.484 -2.347 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.014 -6.882 -1.831 1.00 0.00 N ATOM 0 H ASN A 42 0.871 -5.152 -1.490 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.523 -6.269 -1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.865 -7.067 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.445 -8.114 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.568 -7.064 -2.668 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.301 -6.153 -1.178 1.00 0.00 H new ATOM 596 N VAL A 43 -0.620 -5.449 1.851 1.00 0.00 N ATOM 597 CA VAL A 43 -1.140 -5.113 3.171 1.00 0.00 C ATOM 598 C VAL A 43 -2.240 -4.062 3.078 1.00 0.00 C ATOM 599 O VAL A 43 -3.332 -4.239 3.619 1.00 0.00 O ATOM 600 CB VAL A 43 -0.025 -4.594 4.098 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.621 -3.951 5.342 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.924 -5.721 4.473 1.00 0.00 C ATOM 0 H VAL A 43 0.398 -5.471 1.792 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.553 -6.030 3.591 1.00 0.00 H new ATOM 0 HB VAL A 43 0.544 -3.834 3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.182 -3.590 5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.256 -3.115 5.050 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.216 -4.687 5.883 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.705 -5.336 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.371 -6.505 4.990 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.377 -6.131 3.570 1.00 0.00 H new ATOM 612 N LEU A 44 -1.945 -2.966 2.386 1.00 0.00 N ATOM 613 CA LEU A 44 -2.910 -1.884 2.220 1.00 0.00 C ATOM 614 C LEU A 44 -4.163 -2.377 1.505 1.00 0.00 C ATOM 615 O LEU A 44 -5.269 -1.903 1.769 1.00 0.00 O ATOM 616 CB LEU A 44 -2.281 -0.730 1.436 1.00 0.00 C ATOM 617 CG LEU A 44 -0.996 -0.143 2.020 1.00 0.00 C ATOM 618 CD1 LEU A 44 -0.107 0.402 0.913 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.319 0.946 3.033 1.00 0.00 C ATOM 0 H LEU A 44 -1.046 -2.803 1.931 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.196 -1.529 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.071 -1.077 0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.017 0.070 1.353 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.456 -0.939 2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.803 0.816 1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.153 -0.403 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.639 1.184 0.371 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.392 1.352 3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.881 1.742 2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.915 0.525 3.843 1.00 0.00 H new ATOM 631 N LEU A 45 -3.984 -3.332 0.599 1.00 0.00 N ATOM 632 CA LEU A 45 -5.102 -3.892 -0.153 1.00 0.00 C ATOM 633 C LEU A 45 -5.979 -4.762 0.741 1.00 0.00 C ATOM 634 O LEU A 45 -7.169 -4.494 0.911 1.00 0.00 O ATOM 635 CB LEU A 45 -4.585 -4.714 -1.335 1.00 0.00 C ATOM 636 CG LEU A 45 -3.747 -3.956 -2.365 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.178 -4.914 -3.400 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.579 -2.874 -3.038 1.00 0.00 C ATOM 0 H LEU A 45 -3.076 -3.735 0.367 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.706 -3.066 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.987 -5.538 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.440 -5.156 -1.846 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.916 -3.478 -1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.585 -4.356 -4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.547 -5.652 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.994 -5.422 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.966 -2.345 -3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.431 -3.331 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.937 -2.170 -2.287 1.00 0.00 H new ATOM 650 N THR A 46 -5.384 -5.804 1.313 1.00 0.00 N ATOM 651 CA THR A 46 -6.110 -6.712 2.191 1.00 0.00 C ATOM 652 C THR A 46 -6.778 -5.956 3.334 1.00 0.00 C ATOM 653 O THR A 46 -7.890 -6.288 3.745 1.00 0.00 O ATOM 654 CB THR A 46 -5.180 -7.790 2.778 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.929 -8.687 3.605 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.063 -7.155 3.593 1.00 0.00 C ATOM 0 H THR A 46 -4.400 -6.040 1.183 1.00 0.00 H new ATOM 0 HA THR A 46 -6.875 -7.195 1.583 1.00 0.00 H new ATOM 0 HB THR A 46 -4.736 -8.344 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.330 -9.370 3.973 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.419 -7.936 3.998 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.476 -6.495 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.493 -6.578 4.412 1.00 0.00 H new