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+ -135:sc= -0.639 (180deg=-2.68!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0327 X(o=-0.033,f=0) USER MOD Single : A 17 THR OG1 : rot -27:sc= 0.955 USER MOD Single : A 19 MET CE :methyl -176:sc= -1.71 (180deg=-1.76) 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 160:sc= -0.235 USER MOD Single : A 28 GLN : amide:sc= -0.844 K(o=-0.84,f=-0.047) USER MOD Single : A 31 MET CE :methyl -142:sc= -0.277 (180deg=-2.56!) USER MOD Single : A 33 ASN : amide:sc= -0.824 K(o=-0.82,f=-4.4!) USER MOD Single : A 35 ASN : amide:sc= -5! K(o=-5!,f=-2.1) USER MOD Single : A 36 ASN : amide:sc= -4.01! C(o=-4!,f=-4.6!) USER MOD Single : A 42 ASN : amide:sc= -7.02! K(o=-7!,f=-2.4) USER MOD Single : A 46 THR OG1 : rot 2:sc= 0.522 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.126 3.337 5.954 1.00 0.00 N ATOM 67 CA VAL A 8 11.324 3.151 4.751 1.00 0.00 C ATOM 68 C VAL A 8 12.084 3.604 3.509 1.00 0.00 C ATOM 69 O VAL A 8 12.870 4.549 3.560 1.00 0.00 O ATOM 70 CB VAL A 8 9.995 3.924 4.836 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.251 5.398 5.116 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.193 3.748 3.556 1.00 0.00 C ATOM 0 HA VAL A 8 11.111 2.085 4.675 1.00 0.00 H new ATOM 0 HB VAL A 8 9.411 3.518 5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.300 5.928 5.173 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.781 5.502 6.063 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.855 5.821 4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.257 4.301 3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.769 4.126 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.978 2.690 3.404 1.00 0.00 H new ATOM 82 N ASP A 9 11.843 2.922 2.394 1.00 0.00 N ATOM 83 CA ASP A 9 12.504 3.255 1.137 1.00 0.00 C ATOM 84 C ASP A 9 11.643 4.200 0.305 1.00 0.00 C ATOM 85 O ASP A 9 10.750 3.764 -0.421 1.00 0.00 O ATOM 86 CB ASP A 9 12.803 1.984 0.342 1.00 0.00 C ATOM 87 CG ASP A 9 13.539 2.270 -0.952 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.646 2.845 -0.890 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.008 1.921 -2.028 1.00 0.00 O ATOM 0 H ASP A 9 11.196 2.136 2.335 1.00 0.00 H new ATOM 0 HA ASP A 9 13.443 3.758 1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.400 1.308 0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.868 1.470 0.119 1.00 0.00 H new ATOM 94 N GLU A 10 11.918 5.496 0.417 1.00 0.00 N ATOM 95 CA GLU A 10 11.167 6.503 -0.324 1.00 0.00 C ATOM 96 C GLU A 10 10.828 6.005 -1.727 1.00 0.00 C ATOM 97 O GLU A 10 9.671 6.035 -2.146 1.00 0.00 O ATOM 98 CB GLU A 10 11.965 7.805 -0.412 1.00 0.00 C ATOM 99 CG GLU A 10 11.672 8.776 0.719 1.00 0.00 C ATOM 100 CD GLU A 10 12.430 8.440 1.988 1.00 0.00 C ATOM 101 OE1 GLU A 10 11.915 7.634 2.791 1.00 0.00 O ATOM 102 OE2 GLU A 10 13.539 8.982 2.178 1.00 0.00 O ATOM 0 H GLU A 10 12.655 5.873 1.013 1.00 0.00 H new ATOM 0 HA GLU A 10 10.236 6.692 0.211 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.029 7.570 -0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.747 8.291 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.932 9.786 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.602 8.773 0.928 1.00 0.00 H new ATOM 109 N LYS A 11 11.846 5.549 -2.448 1.00 0.00 N ATOM 110 CA LYS A 11 11.659 5.044 -3.803 1.00 0.00 C ATOM 111 C LYS A 11 10.447 4.120 -3.877 1.00 0.00 C ATOM 112 O LYS A 11 9.636 4.217 -4.797 1.00 0.00 O ATOM 113 CB LYS A 11 12.911 4.298 -4.269 1.00 0.00 C ATOM 114 CG LYS A 11 14.007 5.213 -4.788 1.00 0.00 C ATOM 115 CD LYS A 11 15.280 4.442 -5.092 1.00 0.00 C ATOM 116 CE LYS A 11 15.201 3.747 -6.443 1.00 0.00 C ATOM 117 NZ LYS A 11 14.397 2.496 -6.377 1.00 0.00 N ATOM 0 H LYS A 11 12.810 5.519 -2.116 1.00 0.00 H new ATOM 0 HA LYS A 11 11.485 5.896 -4.460 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.303 3.710 -3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.634 3.595 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.663 5.719 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.217 5.986 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.131 5.123 -5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.454 3.702 -4.311 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.760 4.424 -7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.207 3.514 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.894 1.737 -6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.267 2.219 -5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.468 2.657 -6.816 1.00 0.00 H new ATOM 131 N ALA A 12 10.330 3.226 -2.901 1.00 0.00 N ATOM 132 CA ALA A 12 9.216 2.287 -2.854 1.00 0.00 C ATOM 133 C ALA A 12 7.922 2.991 -2.458 1.00 0.00 C ATOM 134 O ALA A 12 6.840 2.631 -2.924 1.00 0.00 O ATOM 135 CB ALA A 12 9.520 1.154 -1.884 1.00 0.00 C ATOM 0 H ALA A 12 10.993 3.132 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 12 9.083 1.870 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.679 0.461 -1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.416 0.626 -2.210 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.683 1.563 -0.887 1.00 0.00 H new ATOM 141 N LEU A 13 8.040 3.995 -1.597 1.00 0.00 N ATOM 142 CA LEU A 13 6.879 4.750 -1.138 1.00 0.00 C ATOM 143 C LEU A 13 6.198 5.463 -2.302 1.00 0.00 C ATOM 144 O LEU A 13 5.036 5.199 -2.612 1.00 0.00 O ATOM 145 CB LEU A 13 7.295 5.768 -0.074 1.00 0.00 C ATOM 146 CG LEU A 13 6.293 6.887 0.212 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.270 6.436 1.242 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.015 8.140 0.687 1.00 0.00 C ATOM 0 H LEU A 13 8.928 4.306 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 13 6.169 4.047 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.487 5.233 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.237 6.221 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 13 5.767 7.124 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.565 7.245 1.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.731 5.567 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.779 6.172 2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.287 8.926 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.567 7.918 1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.709 8.475 -0.084 1.00 0.00 H new ATOM 160 N LYS A 14 6.930 6.366 -2.945 1.00 0.00 N ATOM 161 CA LYS A 14 6.399 7.116 -4.077 1.00 0.00 C ATOM 162 C LYS A 14 5.676 6.191 -5.051 1.00 0.00 C ATOM 163 O LYS A 14 4.481 6.351 -5.304 1.00 0.00 O ATOM 164 CB LYS A 14 7.528 7.853 -4.801 1.00 0.00 C ATOM 165 CG LYS A 14 7.069 8.599 -6.042 1.00 0.00 C ATOM 166 CD LYS A 14 6.441 9.936 -5.689 1.00 0.00 C ATOM 167 CE LYS A 14 5.586 10.469 -6.829 1.00 0.00 C ATOM 168 NZ LYS A 14 4.835 11.693 -6.434 1.00 0.00 N ATOM 0 H LYS A 14 7.893 6.596 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 14 5.684 7.844 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.989 8.560 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.298 7.134 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.918 8.759 -6.706 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.348 7.990 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.829 9.826 -4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.224 10.656 -5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.222 10.694 -7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.883 9.699 -7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.265 12.025 -7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.209 11.473 -5.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.506 12.437 -6.155 1.00 0.00 H new ATOM 182 N HIS A 15 6.406 5.221 -5.593 1.00 0.00 N ATOM 183 CA HIS A 15 5.833 4.269 -6.537 1.00 0.00 C ATOM 184 C HIS A 15 4.420 3.872 -6.119 1.00 0.00 C ATOM 185 O HIS A 15 3.547 3.668 -6.963 1.00 0.00 O ATOM 186 CB HIS A 15 6.716 3.025 -6.639 1.00 0.00 C ATOM 187 CG HIS A 15 6.258 2.048 -7.678 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.741 2.042 -8.970 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.356 1.041 -7.610 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.155 1.074 -9.652 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.311 0.451 -8.850 1.00 0.00 N ATOM 0 H HIS A 15 7.396 5.074 -5.394 1.00 0.00 H new ATOM 0 HA HIS A 15 5.782 4.750 -7.514 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.737 3.332 -6.866 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.741 2.527 -5.670 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.779 0.755 -6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.336 0.833 -10.689 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.721 -0.340 -9.109 1.00 0.00 H new ATOM 200 N ILE A 16 4.204 3.764 -4.812 1.00 0.00 N ATOM 201 CA ILE A 16 2.898 3.392 -4.283 1.00 0.00 C ATOM 202 C ILE A 16 1.951 4.587 -4.266 1.00 0.00 C ATOM 203 O ILE A 16 0.919 4.586 -4.939 1.00 0.00 O ATOM 204 CB ILE A 16 3.010 2.820 -2.857 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.746 1.479 -2.879 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.629 2.663 -2.240 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.427 1.143 -1.570 1.00 0.00 C ATOM 0 H ILE A 16 4.916 3.929 -4.101 1.00 0.00 H new ATOM 0 HA ILE A 16 2.497 2.623 -4.944 1.00 0.00 H new ATOM 0 HB ILE A 16 3.582 3.517 -2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.037 0.688 -3.124 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.492 1.496 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.724 2.258 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.138 3.635 -2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.033 1.983 -2.849 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.929 0.179 -1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.160 1.914 -1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.683 1.094 -0.775 1.00 0.00 H new ATOM 219 N THR A 17 2.308 5.608 -3.494 1.00 0.00 N ATOM 220 CA THR A 17 1.491 6.810 -3.390 1.00 0.00 C ATOM 221 C THR A 17 0.846 7.154 -4.727 1.00 0.00 C ATOM 222 O THR A 17 -0.282 7.644 -4.774 1.00 0.00 O ATOM 223 CB THR A 17 2.323 8.015 -2.909 1.00 0.00 C ATOM 224 OG1 THR A 17 3.343 8.319 -3.868 1.00 0.00 O ATOM 225 CG2 THR A 17 2.959 7.729 -1.558 1.00 0.00 C ATOM 0 H THR A 17 3.158 5.626 -2.931 1.00 0.00 H new ATOM 0 HA THR A 17 0.712 6.600 -2.657 1.00 0.00 H new ATOM 0 HB THR A 17 1.656 8.871 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.578 7.507 -4.364 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.541 8.594 -1.239 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.179 7.526 -0.824 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.614 6.861 -1.640 1.00 0.00 H new ATOM 233 N GLU A 18 1.568 6.893 -5.812 1.00 0.00 N ATOM 234 CA GLU A 18 1.063 7.176 -7.151 1.00 0.00 C ATOM 235 C GLU A 18 -0.290 6.508 -7.374 1.00 0.00 C ATOM 236 O GLU A 18 -1.238 7.143 -7.837 1.00 0.00 O ATOM 237 CB GLU A 18 2.061 6.697 -8.207 1.00 0.00 C ATOM 238 CG GLU A 18 3.321 7.543 -8.283 1.00 0.00 C ATOM 239 CD GLU A 18 4.238 7.123 -9.415 1.00 0.00 C ATOM 240 OE1 GLU A 18 4.079 5.993 -9.921 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.116 7.926 -9.795 1.00 0.00 O ATOM 0 H GLU A 18 2.503 6.487 -5.791 1.00 0.00 H new ATOM 0 HA GLU A 18 0.936 8.255 -7.244 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.339 5.665 -7.991 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.574 6.698 -9.182 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.044 8.589 -8.414 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.860 7.471 -7.338 1.00 0.00 H new ATOM 248 N MET A 19 -0.372 5.224 -7.042 1.00 0.00 N ATOM 249 CA MET A 19 -1.610 4.471 -7.205 1.00 0.00 C ATOM 250 C MET A 19 -2.756 5.136 -6.449 1.00 0.00 C ATOM 251 O MET A 19 -3.927 4.877 -6.724 1.00 0.00 O ATOM 252 CB MET A 19 -1.426 3.033 -6.714 1.00 0.00 C ATOM 253 CG MET A 19 -0.571 2.181 -7.638 1.00 0.00 C ATOM 254 SD MET A 19 -0.694 0.420 -7.269 1.00 0.00 S ATOM 255 CE MET A 19 0.956 -0.131 -7.695 1.00 0.00 C ATOM 0 H MET A 19 0.403 4.683 -6.659 1.00 0.00 H new ATOM 0 HA MET A 19 -1.859 4.456 -8.266 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.970 3.051 -5.724 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.405 2.567 -6.605 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.875 2.354 -8.670 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.470 2.494 -7.555 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.017 -1.214 -7.588 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.177 0.145 -8.726 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.680 0.340 -7.030 1.00 0.00 H new ATOM 265 N GLY A 20 -2.410 5.994 -5.494 1.00 0.00 N ATOM 266 CA GLY A 20 -3.421 6.682 -4.713 1.00 0.00 C ATOM 267 C GLY A 20 -3.503 6.167 -3.289 1.00 0.00 C ATOM 268 O GLY A 20 -4.560 5.720 -2.843 1.00 0.00 O ATOM 0 H GLY A 20 -1.448 6.225 -5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.200 7.749 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.391 6.564 -5.195 1.00 0.00 H new ATOM 272 N PHE A 21 -2.384 6.229 -2.574 1.00 0.00 N ATOM 273 CA PHE A 21 -2.333 5.763 -1.193 1.00 0.00 C ATOM 274 C PHE A 21 -1.713 6.821 -0.285 1.00 0.00 C ATOM 275 O PHE A 21 -0.648 7.363 -0.582 1.00 0.00 O ATOM 276 CB PHE A 21 -1.533 4.462 -1.100 1.00 0.00 C ATOM 277 CG PHE A 21 -2.313 3.248 -1.516 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.373 2.793 -0.749 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.985 2.561 -2.674 1.00 0.00 C ATOM 280 CE1 PHE A 21 -4.093 1.676 -1.128 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.702 1.443 -3.059 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.756 1.000 -2.284 1.00 0.00 C ATOM 0 H PHE A 21 -1.501 6.597 -2.928 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.354 5.577 -0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.645 4.545 -1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.189 4.329 -0.074 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.640 3.318 0.156 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.161 2.902 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.918 1.332 -0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.438 0.917 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.316 0.126 -2.582 1.00 0.00 H new ATOM 292 N SER A 22 -2.388 7.110 0.824 1.00 0.00 N ATOM 293 CA SER A 22 -1.906 8.106 1.774 1.00 0.00 C ATOM 294 C SER A 22 -0.429 7.887 2.087 1.00 0.00 C ATOM 295 O SER A 22 -0.039 6.839 2.601 1.00 0.00 O ATOM 296 CB SER A 22 -2.727 8.049 3.064 1.00 0.00 C ATOM 297 OG SER A 22 -2.612 9.258 3.794 1.00 0.00 O ATOM 0 H SER A 22 -3.269 6.669 1.086 1.00 0.00 H new ATOM 0 HA SER A 22 -2.021 9.091 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.774 7.863 2.825 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.387 7.215 3.679 1.00 0.00 H new ATOM 0 HG SER A 22 -3.147 9.198 4.613 1.00 0.00 H new ATOM 303 N LYS A 23 0.389 8.886 1.774 1.00 0.00 N ATOM 304 CA LYS A 23 1.824 8.807 2.022 1.00 0.00 C ATOM 305 C LYS A 23 2.108 8.133 3.361 1.00 0.00 C ATOM 306 O LYS A 23 3.012 7.306 3.470 1.00 0.00 O ATOM 307 CB LYS A 23 2.444 10.206 2.002 1.00 0.00 C ATOM 308 CG LYS A 23 3.899 10.220 1.565 1.00 0.00 C ATOM 309 CD LYS A 23 4.383 11.633 1.285 1.00 0.00 C ATOM 310 CE LYS A 23 3.748 12.201 0.025 1.00 0.00 C ATOM 311 NZ LYS A 23 4.300 13.540 -0.319 1.00 0.00 N ATOM 0 H LYS A 23 0.083 9.761 1.348 1.00 0.00 H new ATOM 0 HA LYS A 23 2.272 8.207 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.866 10.841 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.368 10.642 2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.517 9.770 2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.017 9.610 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.146 12.275 2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.468 11.633 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.914 11.515 -0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.670 12.278 0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.842 13.893 -1.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.120 14.201 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.325 13.463 -0.477 1.00 0.00 H new ATOM 325 N GLU A 24 1.329 8.492 4.376 1.00 0.00 N ATOM 326 CA GLU A 24 1.498 7.920 5.707 1.00 0.00 C ATOM 327 C GLU A 24 1.181 6.427 5.702 1.00 0.00 C ATOM 328 O GLU A 24 1.929 5.622 6.256 1.00 0.00 O ATOM 329 CB GLU A 24 0.597 8.640 6.714 1.00 0.00 C ATOM 330 CG GLU A 24 0.575 7.988 8.086 1.00 0.00 C ATOM 331 CD GLU A 24 0.179 8.954 9.185 1.00 0.00 C ATOM 332 OE1 GLU A 24 0.827 10.015 9.303 1.00 0.00 O ATOM 333 OE2 GLU A 24 -0.778 8.650 9.927 1.00 0.00 O ATOM 0 H GLU A 24 0.575 9.175 4.303 1.00 0.00 H new ATOM 0 HA GLU A 24 2.539 8.052 6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.933 9.672 6.817 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.419 8.673 6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.123 7.151 8.075 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.561 7.579 8.305 1.00 0.00 H new ATOM 340 N ALA A 25 0.068 6.067 5.073 1.00 0.00 N ATOM 341 CA ALA A 25 -0.347 4.671 4.994 1.00 0.00 C ATOM 342 C ALA A 25 0.721 3.818 4.320 1.00 0.00 C ATOM 343 O ALA A 25 1.073 2.745 4.810 1.00 0.00 O ATOM 344 CB ALA A 25 -1.668 4.555 4.248 1.00 0.00 C ATOM 0 H ALA A 25 -0.563 6.722 4.611 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.482 4.300 6.010 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.966 3.508 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.434 5.125 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.552 4.949 3.238 1.00 0.00 H new ATOM 350 N SER A 26 1.233 4.301 3.192 1.00 0.00 N ATOM 351 CA SER A 26 2.258 3.580 2.447 1.00 0.00 C ATOM 352 C SER A 26 3.570 3.543 3.225 1.00 0.00 C ATOM 353 O SER A 26 4.175 2.485 3.394 1.00 0.00 O ATOM 354 CB SER A 26 2.480 4.232 1.081 1.00 0.00 C ATOM 355 OG SER A 26 1.300 4.189 0.298 1.00 0.00 O ATOM 0 H SER A 26 0.954 5.189 2.774 1.00 0.00 H new ATOM 0 HA SER A 26 1.913 2.556 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.794 5.267 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.287 3.720 0.557 1.00 0.00 H new ATOM 0 HG SER A 26 1.352 4.866 -0.409 1.00 0.00 H new ATOM 361 N ARG A 27 4.003 4.708 3.697 1.00 0.00 N ATOM 362 CA ARG A 27 5.244 4.811 4.456 1.00 0.00 C ATOM 363 C ARG A 27 5.313 3.731 5.533 1.00 0.00 C ATOM 364 O ARG A 27 6.203 2.881 5.515 1.00 0.00 O ATOM 365 CB ARG A 27 5.361 6.194 5.098 1.00 0.00 C ATOM 366 CG ARG A 27 6.591 6.356 5.977 1.00 0.00 C ATOM 367 CD ARG A 27 6.754 7.793 6.446 1.00 0.00 C ATOM 368 NE ARG A 27 7.458 7.875 7.723 1.00 0.00 N ATOM 369 CZ ARG A 27 7.874 9.016 8.261 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.657 10.165 7.637 1.00 0.00 N ATOM 371 NH2 ARG A 27 8.508 9.009 9.427 1.00 0.00 N ATOM 0 H ARG A 27 3.513 5.593 3.567 1.00 0.00 H new ATOM 0 HA ARG A 27 6.076 4.667 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.384 6.949 4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.470 6.384 5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.511 5.697 6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.478 6.050 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.301 8.360 5.693 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.772 8.256 6.543 1.00 0.00 H new ATOM 0 HE ARG A 27 7.640 7.009 8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.169 10.175 6.741 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.978 11.040 8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.676 8.127 9.911 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.827 9.886 9.839 1.00 0.00 H new ATOM 385 N GLN A 28 4.370 3.773 6.468 1.00 0.00 N ATOM 386 CA GLN A 28 4.326 2.799 7.552 1.00 0.00 C ATOM 387 C GLN A 28 4.383 1.376 7.008 1.00 0.00 C ATOM 388 O GLN A 28 5.327 0.635 7.280 1.00 0.00 O ATOM 389 CB GLN A 28 3.056 2.989 8.384 1.00 0.00 C ATOM 390 CG GLN A 28 3.131 2.349 9.762 1.00 0.00 C ATOM 391 CD GLN A 28 3.908 3.192 10.755 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.324 3.901 11.574 1.00 0.00 O ATOM 393 NE2 GLN A 28 5.232 3.117 10.686 1.00 0.00 N ATOM 0 H GLN A 28 3.626 4.471 6.497 1.00 0.00 H new ATOM 0 HA GLN A 28 5.197 2.960 8.188 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.862 4.056 8.498 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.210 2.567 7.842 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.121 2.188 10.139 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.600 1.369 9.678 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.673 2.515 9.990 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.808 3.661 11.329 1.00 0.00 H new ATOM 402 N ALA A 29 3.367 1.000 6.238 1.00 0.00 N ATOM 403 CA ALA A 29 3.304 -0.334 5.654 1.00 0.00 C ATOM 404 C ALA A 29 4.692 -0.829 5.263 1.00 0.00 C ATOM 405 O ALA A 29 5.127 -1.896 5.698 1.00 0.00 O ATOM 406 CB ALA A 29 2.380 -0.338 4.445 1.00 0.00 C ATOM 0 H ALA A 29 2.576 1.601 6.004 1.00 0.00 H new ATOM 0 HA ALA A 29 2.903 -1.014 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.343 -1.341 4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.378 -0.036 4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.756 0.360 3.697 1.00 0.00 H new ATOM 412 N LEU A 30 5.383 -0.049 4.439 1.00 0.00 N ATOM 413 CA LEU A 30 6.723 -0.408 3.988 1.00 0.00 C ATOM 414 C LEU A 30 7.614 -0.778 5.170 1.00 0.00 C ATOM 415 O LEU A 30 8.269 -1.820 5.164 1.00 0.00 O ATOM 416 CB LEU A 30 7.347 0.749 3.206 1.00 0.00 C ATOM 417 CG LEU A 30 6.965 0.844 1.729 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.120 2.272 1.228 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.809 -0.110 0.897 1.00 0.00 C ATOM 0 H LEU A 30 5.037 0.837 4.069 1.00 0.00 H new ATOM 0 HA LEU A 30 6.639 -1.276 3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.068 1.683 3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.432 0.665 3.275 1.00 0.00 H new ATOM 0 HG LEU A 30 5.919 0.556 1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.844 2.320 0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.471 2.932 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.156 2.588 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.523 -0.029 -0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.863 0.146 1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.647 -1.132 1.239 1.00 0.00 H new ATOM 431 N MET A 31 7.632 0.083 6.183 1.00 0.00 N ATOM 432 CA MET A 31 8.440 -0.155 7.373 1.00 0.00 C ATOM 433 C MET A 31 8.038 -1.462 8.050 1.00 0.00 C ATOM 434 O MET A 31 8.889 -2.206 8.538 1.00 0.00 O ATOM 435 CB MET A 31 8.295 1.008 8.355 1.00 0.00 C ATOM 436 CG MET A 31 8.578 2.367 7.735 1.00 0.00 C ATOM 437 SD MET A 31 8.217 3.731 8.857 1.00 0.00 S ATOM 438 CE MET A 31 9.586 4.831 8.503 1.00 0.00 C ATOM 0 H MET A 31 7.097 0.951 6.203 1.00 0.00 H new ATOM 0 HA MET A 31 9.483 -0.232 7.065 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.283 1.006 8.760 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.974 0.852 9.193 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.625 2.415 7.436 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.983 2.480 6.829 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.923 5.302 9.427 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.406 4.262 8.066 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.263 5.600 7.801 1.00 0.00 H new ATOM 448 N ASP A 32 6.738 -1.733 8.077 1.00 0.00 N ATOM 449 CA ASP A 32 6.224 -2.951 8.694 1.00 0.00 C ATOM 450 C ASP A 32 6.598 -4.178 7.869 1.00 0.00 C ATOM 451 O ASP A 32 6.903 -5.237 8.417 1.00 0.00 O ATOM 452 CB ASP A 32 4.705 -2.867 8.848 1.00 0.00 C ATOM 453 CG ASP A 32 4.289 -2.237 10.163 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.998 -1.323 10.632 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.256 -2.659 10.723 1.00 0.00 O ATOM 0 H ASP A 32 6.021 -1.126 7.679 1.00 0.00 H new ATOM 0 HA ASP A 32 6.677 -3.049 9.681 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.291 -2.286 8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.280 -3.868 8.778 1.00 0.00 H new ATOM 460 N ASN A 33 6.571 -4.028 6.549 1.00 0.00 N ATOM 461 CA ASN A 33 6.905 -5.125 5.648 1.00 0.00 C ATOM 462 C ASN A 33 8.377 -5.073 5.251 1.00 0.00 C ATOM 463 O ASN A 33 8.768 -5.595 4.208 1.00 0.00 O ATOM 464 CB ASN A 33 6.025 -5.072 4.397 1.00 0.00 C ATOM 465 CG ASN A 33 4.549 -5.186 4.724 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.041 -6.277 4.981 1.00 0.00 O ATOM 467 ND2 ASN A 33 3.852 -4.055 4.715 1.00 0.00 N ATOM 0 H ASN A 33 6.321 -3.158 6.079 1.00 0.00 H new ATOM 0 HA ASN A 33 6.721 -6.062 6.173 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.206 -4.136 3.868 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.308 -5.880 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.854 -4.069 4.927 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.315 -3.173 4.496 1.00 0.00 H new ATOM 474 N GLY A 34 9.190 -4.438 6.091 1.00 0.00 N ATOM 475 CA GLY A 34 10.609 -4.330 5.810 1.00 0.00 C ATOM 476 C GLY A 34 10.887 -3.692 4.463 1.00 0.00 C ATOM 477 O GLY A 34 11.420 -4.337 3.562 1.00 0.00 O ATOM 0 H GLY A 34 8.890 -3.997 6.961 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.087 -3.741 6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.058 -5.323 5.838 1.00 0.00 H new ATOM 481 N ASN A 35 10.523 -2.421 4.325 1.00 0.00 N ATOM 482 CA ASN A 35 10.734 -1.697 3.077 1.00 0.00 C ATOM 483 C ASN A 35 10.367 -2.563 1.876 1.00 0.00 C ATOM 484 O ASN A 35 11.056 -2.553 0.857 1.00 0.00 O ATOM 485 CB ASN A 35 12.191 -1.243 2.967 1.00 0.00 C ATOM 486 CG ASN A 35 12.670 -0.530 4.217 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.839 -1.144 5.270 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.892 0.775 4.105 1.00 0.00 N ATOM 0 H ASN A 35 10.081 -1.872 5.062 1.00 0.00 H new ATOM 0 HA ASN A 35 10.086 -0.820 3.081 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.826 -2.109 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.298 -0.579 2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.216 1.308 4.912 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.739 1.244 3.212 1.00 0.00 H new ATOM 495 N ASN A 36 9.277 -3.312 2.005 1.00 0.00 N ATOM 496 CA ASN A 36 8.818 -4.185 0.930 1.00 0.00 C ATOM 497 C ASN A 36 7.971 -3.411 -0.075 1.00 0.00 C ATOM 498 O ASN A 36 6.842 -3.017 0.222 1.00 0.00 O ATOM 499 CB ASN A 36 8.011 -5.352 1.503 1.00 0.00 C ATOM 500 CG ASN A 36 8.883 -6.547 1.840 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.107 -6.487 1.729 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.253 -7.640 2.254 1.00 0.00 N ATOM 0 H ASN A 36 8.695 -3.332 2.843 1.00 0.00 H new ATOM 0 HA ASN A 36 9.694 -4.577 0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.488 -5.023 2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.250 -5.652 0.783 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.786 -8.475 2.495 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.236 -7.644 2.331 1.00 0.00 H new ATOM 509 N LEU A 37 8.522 -3.197 -1.264 1.00 0.00 N ATOM 510 CA LEU A 37 7.817 -2.471 -2.315 1.00 0.00 C ATOM 511 C LEU A 37 6.459 -3.105 -2.599 1.00 0.00 C ATOM 512 O LEU A 37 5.430 -2.431 -2.568 1.00 0.00 O ATOM 513 CB LEU A 37 8.656 -2.441 -3.593 1.00 0.00 C ATOM 514 CG LEU A 37 7.960 -1.896 -4.841 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.705 -0.403 -4.700 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.791 -2.182 -6.083 1.00 0.00 C ATOM 0 H LEU A 37 9.455 -3.516 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 37 7.655 -1.450 -1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.545 -1.839 -3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.996 -3.455 -3.805 1.00 0.00 H new ATOM 0 HG LEU A 37 6.999 -2.400 -4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.209 -0.032 -5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.069 -0.223 -3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.654 0.117 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.280 -1.787 -6.961 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.767 -1.706 -5.986 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.922 -3.258 -6.193 1.00 0.00 H new ATOM 528 N GLU A 38 6.465 -4.406 -2.872 1.00 0.00 N ATOM 529 CA GLU A 38 5.233 -5.131 -3.160 1.00 0.00 C ATOM 530 C GLU A 38 4.411 -5.332 -1.891 1.00 0.00 C ATOM 531 O GLU A 38 3.332 -4.759 -1.740 1.00 0.00 O ATOM 532 CB GLU A 38 5.550 -6.487 -3.796 1.00 0.00 C ATOM 533 CG GLU A 38 6.802 -6.478 -4.656 1.00 0.00 C ATOM 534 CD GLU A 38 6.839 -7.628 -5.644 1.00 0.00 C ATOM 535 OE1 GLU A 38 5.969 -7.668 -6.539 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.737 -8.487 -5.523 1.00 0.00 O ATOM 0 H GLU A 38 7.308 -4.979 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 38 4.647 -4.537 -3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.666 -7.230 -3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.703 -6.800 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.858 -5.535 -5.200 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.681 -6.528 -4.013 1.00 0.00 H new ATOM 543 N ALA A 39 4.929 -6.151 -0.980 1.00 0.00 N ATOM 544 CA ALA A 39 4.245 -6.426 0.277 1.00 0.00 C ATOM 545 C ALA A 39 3.532 -5.183 0.798 1.00 0.00 C ATOM 546 O ALA A 39 2.491 -5.279 1.447 1.00 0.00 O ATOM 547 CB ALA A 39 5.231 -6.945 1.312 1.00 0.00 C ATOM 0 H ALA A 39 5.820 -6.635 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 39 3.493 -7.193 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.706 -7.146 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.690 -7.864 0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.005 -6.197 1.485 1.00 0.00 H new ATOM 553 N ALA A 40 4.101 -4.017 0.511 1.00 0.00 N ATOM 554 CA ALA A 40 3.519 -2.754 0.950 1.00 0.00 C ATOM 555 C ALA A 40 2.072 -2.626 0.485 1.00 0.00 C ATOM 556 O ALA A 40 1.164 -2.428 1.294 1.00 0.00 O ATOM 557 CB ALA A 40 4.346 -1.585 0.437 1.00 0.00 C ATOM 0 H ALA A 40 4.964 -3.920 -0.024 1.00 0.00 H new ATOM 0 HA ALA A 40 3.526 -2.738 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.900 -0.649 0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.362 -1.661 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.369 -1.606 -0.653 1.00 0.00 H new ATOM 563 N LEU A 41 1.864 -2.738 -0.822 1.00 0.00 N ATOM 564 CA LEU A 41 0.526 -2.633 -1.395 1.00 0.00 C ATOM 565 C LEU A 41 -0.366 -3.769 -0.906 1.00 0.00 C ATOM 566 O LEU A 41 -1.446 -3.535 -0.366 1.00 0.00 O ATOM 567 CB LEU A 41 0.602 -2.650 -2.923 1.00 0.00 C ATOM 568 CG LEU A 41 0.964 -1.323 -3.592 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.710 -1.569 -4.895 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.286 -0.491 -3.838 1.00 0.00 C ATOM 0 H LEU A 41 2.604 -2.901 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 41 0.091 -1.688 -1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.337 -3.397 -3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.362 -2.978 -3.311 1.00 0.00 H new ATOM 0 HG LEU A 41 1.619 -0.766 -2.922 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.960 -0.614 -5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.626 -2.124 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.080 -2.146 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.009 0.449 -4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.967 -1.041 -4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.779 -0.285 -2.888 1.00 0.00 H new ATOM 582 N ASN A 42 0.094 -5.001 -1.099 1.00 0.00 N ATOM 583 CA ASN A 42 -0.661 -6.175 -0.676 1.00 0.00 C ATOM 584 C ASN A 42 -1.324 -5.936 0.678 1.00 0.00 C ATOM 585 O ASN A 42 -2.528 -6.136 0.835 1.00 0.00 O ATOM 586 CB ASN A 42 0.255 -7.397 -0.599 1.00 0.00 C ATOM 587 CG ASN A 42 1.061 -7.596 -1.869 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.666 -8.354 -2.755 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.197 -6.914 -1.961 1.00 0.00 N ATOM 0 H ASN A 42 0.986 -5.212 -1.546 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.440 -6.360 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.935 -7.286 0.246 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.346 -8.287 -0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.782 -7.007 -2.791 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.484 -6.297 -1.201 1.00 0.00 H new ATOM 596 N VAL A 43 -0.529 -5.506 1.652 1.00 0.00 N ATOM 597 CA VAL A 43 -1.037 -5.239 2.992 1.00 0.00 C ATOM 598 C VAL A 43 -2.074 -4.122 2.973 1.00 0.00 C ATOM 599 O VAL A 43 -3.098 -4.198 3.654 1.00 0.00 O ATOM 600 CB VAL A 43 0.099 -4.852 3.957 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.467 -4.341 5.273 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.026 -6.036 4.190 1.00 0.00 C ATOM 0 H VAL A 43 0.470 -5.335 1.538 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.503 -6.160 3.343 1.00 0.00 H new ATOM 0 HB VAL A 43 0.679 -4.049 3.503 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.351 -4.073 5.941 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.086 -3.463 5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.073 -5.120 5.736 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.823 -5.745 4.874 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.460 -6.862 4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.460 -6.351 3.241 1.00 0.00 H new ATOM 612 N LEU A 44 -1.804 -3.084 2.189 1.00 0.00 N ATOM 613 CA LEU A 44 -2.714 -1.949 2.080 1.00 0.00 C ATOM 614 C LEU A 44 -4.042 -2.374 1.459 1.00 0.00 C ATOM 615 O LEU A 44 -5.099 -1.848 1.808 1.00 0.00 O ATOM 616 CB LEU A 44 -2.079 -0.839 1.242 1.00 0.00 C ATOM 617 CG LEU A 44 -0.889 -0.117 1.876 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.031 0.441 0.802 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.369 0.994 2.799 1.00 0.00 C ATOM 0 H LEU A 44 -0.962 -3.005 1.619 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.907 -1.572 3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.755 -1.267 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.847 -0.100 1.013 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.326 -0.838 2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.872 0.951 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.402 -0.375 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.521 1.147 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.509 1.497 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.956 1.713 2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.987 0.569 3.590 1.00 0.00 H new ATOM 631 N LEU A 45 -3.979 -3.330 0.539 1.00 0.00 N ATOM 632 CA LEU A 45 -5.177 -3.828 -0.130 1.00 0.00 C ATOM 633 C LEU A 45 -5.969 -4.752 0.789 1.00 0.00 C ATOM 634 O LEU A 45 -7.187 -4.624 0.918 1.00 0.00 O ATOM 635 CB LEU A 45 -4.797 -4.568 -1.413 1.00 0.00 C ATOM 636 CG LEU A 45 -3.904 -3.804 -2.390 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.258 -4.759 -3.382 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.704 -2.735 -3.120 1.00 0.00 C ATOM 0 H LEU A 45 -3.112 -3.776 0.239 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.805 -2.974 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.292 -5.494 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.714 -4.847 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.114 -3.314 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.626 -4.197 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.651 -5.487 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.034 -5.279 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.052 -2.201 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.516 -3.204 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.118 -2.033 -2.396 1.00 0.00 H new ATOM 650 N THR A 46 -5.269 -5.684 1.429 1.00 0.00 N ATOM 651 CA THR A 46 -5.906 -6.629 2.338 1.00 0.00 C ATOM 652 C THR A 46 -6.850 -5.917 3.299 1.00 0.00 C ATOM 653 O THR A 46 -7.972 -6.367 3.530 1.00 0.00 O ATOM 654 CB THR A 46 -4.862 -7.417 3.151 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.880 -6.522 3.685 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.181 -8.467 2.286 1.00 0.00 C ATOM 0 H THR A 46 -4.261 -5.804 1.334 1.00 0.00 H new ATOM 0 HA THR A 46 -6.476 -7.324 1.722 1.00 0.00 H new ATOM 0 HB THR A 46 -5.377 -7.922 3.969 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.104 -5.602 3.433 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.448 -9.010 2.883 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.927 -9.164 1.905 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.679 -7.980 1.450 1.00 0.00 H new