USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 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 NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -162:sc= -0.0536 (180deg=-0.435) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.455 X(o=-0.46,f=-0.19) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.535 X(o=-0.54,f=-0.25) USER MOD Single : A 22 GLN : amide:sc= -1.67 K(o=-1.7,f=-5.8!) USER MOD Single : A 25 ASN : amide:sc= 0.256 K(o=0.26,f=-0.42) USER MOD Single : A 26 ASN : amide:sc= -0.358 X(o=-0.36,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -107:sc= -23.7! (180deg=-25!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.370 14.276 -7.202 1.00 0.00 N ATOM 2 CA ASP A 1 -11.224 15.209 -7.917 1.00 0.00 C ATOM 3 C ASP A 1 -12.585 15.282 -7.223 1.00 0.00 C ATOM 4 O ASP A 1 -13.207 16.343 -7.177 1.00 0.00 O ATOM 5 CB ASP A 1 -11.453 14.752 -9.359 1.00 0.00 C ATOM 6 CG ASP A 1 -10.774 15.613 -10.426 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.585 15.342 -10.702 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.459 16.522 -10.942 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.378 14.442 -7.466 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.484 14.416 -6.178 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.636 13.302 -7.450 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.732 16.182 -7.921 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.097 13.727 -9.460 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.525 14.738 -9.554 1.00 0.00 H new ATOM 12 N LEU A 2 -13.009 14.141 -6.700 1.00 0.00 N ATOM 13 CA LEU A 2 -14.285 14.063 -6.009 1.00 0.00 C ATOM 14 C LEU A 2 -14.474 12.649 -5.454 1.00 0.00 C ATOM 15 O LEU A 2 -15.550 12.067 -5.582 1.00 0.00 O ATOM 16 CB LEU A 2 -15.420 14.519 -6.928 1.00 0.00 C ATOM 17 CG LEU A 2 -15.573 13.746 -8.240 1.00 0.00 C ATOM 18 CD1 LEU A 2 -16.848 12.900 -8.232 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.519 14.690 -9.442 1.00 0.00 C ATOM 0 H LEU A 2 -12.492 13.263 -6.741 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.300 14.745 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.358 14.449 -6.377 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.268 15.572 -7.165 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.731 13.059 -8.332 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.933 12.361 -9.176 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.806 12.187 -7.409 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.715 13.549 -8.106 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.630 14.115 -10.361 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.327 15.418 -9.369 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.561 15.211 -9.453 1.00 0.00 H new ATOM 30 N SER A 3 -13.412 12.139 -4.848 1.00 0.00 N ATOM 31 CA SER A 3 -13.447 10.805 -4.273 1.00 0.00 C ATOM 32 C SER A 3 -12.082 10.457 -3.678 1.00 0.00 C ATOM 33 O SER A 3 -12.002 9.842 -2.615 1.00 0.00 O ATOM 34 CB SER A 3 -13.851 9.765 -5.319 1.00 0.00 C ATOM 35 OG SER A 3 -15.001 9.024 -4.919 1.00 0.00 O ATOM 0 H SER A 3 -12.522 12.626 -4.743 1.00 0.00 H new ATOM 0 HA SER A 3 -14.196 10.793 -3.481 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.053 10.264 -6.267 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.020 9.081 -5.490 1.00 0.00 H new ATOM 0 HG SER A 3 -15.228 8.372 -5.614 1.00 0.00 H new HETATM 40 N DPN A 4 -11.040 10.863 -4.388 1.00 0.00 N HETATM 41 CA DPN A 4 -9.682 10.601 -3.944 1.00 0.00 C HETATM 42 C DPN A 4 -9.480 11.060 -2.498 1.00 0.00 C HETATM 43 O DPN A 4 -8.790 10.398 -1.724 1.00 0.00 O HETATM 44 CB DPN A 4 -9.469 9.088 -4.021 1.00 0.00 C HETATM 45 CG DPN A 4 -9.053 8.588 -5.406 1.00 0.00 C HETATM 46 CD1 DPN A 4 -7.879 7.921 -5.563 1.00 0.00 C HETATM 47 CD2 DPN A 4 -9.858 8.810 -6.479 1.00 0.00 C HETATM 48 CE1 DPN A 4 -7.494 7.456 -6.848 1.00 0.00 C HETATM 49 CE2 DPN A 4 -9.473 8.346 -7.765 1.00 0.00 C HETATM 50 CZ DPN A 4 -8.299 7.679 -7.922 1.00 0.00 C HETATM 0 HZ DPN A 4 -8.002 7.323 -8.909 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -10.118 8.525 -8.625 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.553 6.920 -6.974 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -10.799 9.344 -6.352 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -7.234 7.743 -4.703 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -8.705 8.802 -3.298 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -10.391 8.586 -3.727 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.975 11.143 -4.572 1.00 0.00 H new HETATM 0 H2 DPN A 4 -11.325 10.610 -5.334 1.00 0.00 H new ATOM 60 N HIS A 5 -10.095 12.188 -2.178 1.00 0.00 N ATOM 61 CA HIS A 5 -9.992 12.743 -0.839 1.00 0.00 C ATOM 62 C HIS A 5 -10.258 11.645 0.194 1.00 0.00 C ATOM 63 O HIS A 5 -9.778 11.720 1.323 1.00 0.00 O ATOM 64 CB HIS A 5 -10.921 13.947 -0.676 1.00 0.00 C ATOM 65 CG HIS A 5 -10.294 15.112 0.052 1.00 0.00 C ATOM 66 ND1 HIS A 5 -11.032 16.009 0.805 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.995 15.517 0.134 1.00 0.00 C ATOM 68 CE1 HIS A 5 -10.203 16.910 1.313 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.941 16.603 0.896 1.00 0.00 N ATOM 0 H HIS A 5 -10.667 12.733 -2.823 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.980 13.113 -0.673 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.244 14.280 -1.662 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.815 13.633 -0.137 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.152 15.036 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.478 17.741 1.946 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.095 17.122 1.131 1.00 0.00 H new HETATM 77 N 2ML A 6 -11.023 10.650 -0.233 1.00 0.00 N HETATM 78 CA 2ML A 6 -11.358 9.538 0.640 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.290 8.558 -0.075 1.00 0.00 C HETATM 80 CB2 2ML A 6 -12.133 10.110 1.840 1.00 0.00 C HETATM 81 CG 2ML A 6 -13.721 9.045 -0.315 1.00 0.00 C HETATM 82 CD1 2ML A 6 -14.243 8.565 -1.670 1.00 0.00 C HETATM 83 CD2 2ML A 6 -14.642 8.632 0.835 1.00 0.00 C HETATM 84 C 2ML A 6 -10.070 8.895 1.158 1.00 0.00 C HETATM 85 O 2ML A 6 -10.088 8.184 2.163 1.00 0.00 O HETATM 0 HD23 2ML A 6 -14.653 7.545 0.920 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -14.278 9.065 1.766 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -15.652 8.991 0.639 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.604 8.952 -2.464 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -14.236 7.475 -1.698 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -15.262 8.925 -1.816 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -11.508 10.832 2.366 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -13.039 10.603 1.487 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -12.402 9.301 2.519 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.848 8.304 -1.038 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.334 7.638 0.508 1.00 0.00 H new HETATM 0 HG 2ML A 6 -13.711 10.135 -0.342 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.404 10.689 -1.178 1.00 0.00 H new ATOM 99 N LEU A 7 -8.984 9.166 0.451 1.00 0.00 N ATOM 100 CA LEU A 7 -7.690 8.623 0.827 1.00 0.00 C ATOM 101 C LEU A 7 -6.584 9.423 0.135 1.00 0.00 C ATOM 102 O LEU A 7 -5.809 8.871 -0.645 1.00 0.00 O ATOM 103 CB LEU A 7 -7.635 7.121 0.537 1.00 0.00 C ATOM 104 CG LEU A 7 -8.116 6.687 -0.849 1.00 0.00 C ATOM 105 CD1 LEU A 7 -6.933 6.349 -1.758 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.110 5.528 -0.747 1.00 0.00 C ATOM 0 H LEU A 7 -8.973 9.755 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.533 8.724 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.606 6.784 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.235 6.604 1.286 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.644 7.524 -1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.302 6.043 -2.737 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.296 7.227 -1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.357 5.536 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.436 5.239 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.629 4.678 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.974 5.840 -0.160 1.00 0.00 H new ATOM 117 N ARG A 8 -6.548 10.711 0.445 1.00 0.00 N ATOM 118 CA ARG A 8 -5.550 11.592 -0.137 1.00 0.00 C ATOM 119 C ARG A 8 -4.522 12.002 0.921 1.00 0.00 C ATOM 120 O ARG A 8 -3.338 12.141 0.620 1.00 0.00 O ATOM 121 CB ARG A 8 -6.199 12.848 -0.722 1.00 0.00 C ATOM 122 CG ARG A 8 -6.641 12.614 -2.168 1.00 0.00 C ATOM 123 CD ARG A 8 -6.006 13.640 -3.108 1.00 0.00 C ATOM 124 NE ARG A 8 -6.589 14.979 -2.864 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.269 16.076 -3.563 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.369 16.002 -4.552 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.849 17.248 -3.271 1.00 0.00 N ATOM 0 H ARG A 8 -7.193 11.165 1.091 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.053 11.047 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.059 13.133 -0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.493 13.678 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.361 11.608 -2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.727 12.677 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.928 13.670 -2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.170 13.346 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.277 15.072 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.927 15.110 -4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.126 16.838 -5.084 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.534 17.304 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.606 18.084 -3.803 1.00 0.00 H new ATOM 138 N LYS A 9 -5.014 12.186 2.138 1.00 0.00 N ATOM 139 CA LYS A 9 -4.154 12.578 3.240 1.00 0.00 C ATOM 140 C LYS A 9 -3.343 11.367 3.704 1.00 0.00 C ATOM 141 O LYS A 9 -2.183 11.503 4.091 1.00 0.00 O ATOM 142 CB LYS A 9 -4.974 13.230 4.355 1.00 0.00 C ATOM 143 CG LYS A 9 -4.396 12.896 5.730 1.00 0.00 C ATOM 144 CD LYS A 9 -5.037 11.630 6.302 1.00 0.00 C ATOM 145 CE LYS A 9 -4.215 11.078 7.469 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.447 11.880 8.691 1.00 0.00 N ATOM 0 H LYS A 9 -5.997 12.071 2.384 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.441 13.336 2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.988 14.311 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.007 12.888 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.318 12.758 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.562 13.731 6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.050 11.851 6.639 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.119 10.874 5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.486 10.038 7.652 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.155 11.091 7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.882 11.492 9.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.167 12.866 8.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.456 11.846 8.942 1.00 0.00 H new HETATM 156 N NLE A 10 -3.984 10.208 3.649 1.00 0.00 N HETATM 157 CA NLE A 10 -3.336 8.974 4.059 1.00 0.00 C HETATM 158 C NLE A 10 -2.037 8.753 3.282 1.00 0.00 C HETATM 159 O NLE A 10 -0.983 8.537 3.879 1.00 0.00 O HETATM 160 CB NLE A 10 -4.288 7.787 3.825 1.00 0.00 C HETATM 161 CG NLE A 10 -4.081 6.742 4.936 1.00 0.00 C HETATM 162 CD NLE A 10 -3.938 5.346 4.304 1.00 0.00 C HETATM 163 CE NLE A 10 -4.631 4.305 5.201 1.00 0.00 C HETATM 0 HG3 NLE A 10 -3.191 6.984 5.516 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.925 6.756 5.626 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -4.166 4.307 6.187 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -5.688 4.554 5.298 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -4.531 3.316 4.755 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -4.382 5.338 3.309 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -2.884 5.095 4.184 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.322 8.131 3.821 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.097 7.340 2.849 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.094 9.048 5.119 1.00 0.00 H new ATOM 175 N ILE A 11 -2.154 8.815 1.964 1.00 0.00 N ATOM 176 CA ILE A 11 -1.002 8.625 1.100 1.00 0.00 C ATOM 177 C ILE A 11 0.003 9.754 1.341 1.00 0.00 C ATOM 178 O ILE A 11 0.567 9.866 2.428 1.00 0.00 O ATOM 179 CB ILE A 11 -1.442 8.495 -0.360 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.504 7.405 -0.517 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.239 8.259 -1.277 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.560 7.813 -1.547 1.00 0.00 C ATOM 0 H ILE A 11 -3.030 8.994 1.473 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.496 7.690 1.341 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.899 9.437 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.031 6.473 -0.826 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.982 7.217 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.580 8.170 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.452 9.098 -1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.269 7.341 -0.982 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.303 7.021 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.048 8.732 -1.223 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.082 7.977 -2.513 1.00 0.00 H new ATOM 193 N GLU A 12 0.195 10.562 0.309 1.00 0.00 N ATOM 194 CA GLU A 12 1.122 11.677 0.395 1.00 0.00 C ATOM 195 C GLU A 12 2.250 11.357 1.378 1.00 0.00 C ATOM 196 O GLU A 12 3.241 10.730 1.008 1.00 0.00 O ATOM 197 CB GLU A 12 0.396 12.964 0.794 1.00 0.00 C ATOM 198 CG GLU A 12 -0.500 13.462 -0.341 1.00 0.00 C ATOM 199 CD GLU A 12 -0.384 14.979 -0.506 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.821 15.686 0.427 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.139 15.396 -1.562 1.00 0.00 O ATOM 0 H GLU A 12 -0.276 10.467 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 12 1.560 11.836 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.206 12.785 1.685 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.125 13.733 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.221 12.969 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.536 13.193 -0.136 1.00 0.00 H new ATOM 206 N ILE A 13 2.060 11.801 2.611 1.00 0.00 N ATOM 207 CA ILE A 13 3.049 11.568 3.650 1.00 0.00 C ATOM 208 C ILE A 13 3.639 10.166 3.483 1.00 0.00 C ATOM 209 O ILE A 13 4.826 10.019 3.197 1.00 0.00 O ATOM 210 CB ILE A 13 2.443 11.820 5.032 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.288 13.319 5.299 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.259 11.124 6.124 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.646 14.023 5.270 1.00 0.00 C ATOM 0 H ILE A 13 1.236 12.321 2.914 1.00 0.00 H new ATOM 0 HA ILE A 13 3.874 12.274 3.555 1.00 0.00 H new ATOM 0 HB ILE A 13 1.444 11.385 5.051 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.630 13.759 4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.815 13.473 6.269 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.807 11.319 7.096 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.273 10.050 5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.280 11.507 6.115 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.508 15.087 5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.293 13.596 6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.105 13.888 4.291 1.00 0.00 H new ATOM 224 N GLU A 14 2.783 9.173 3.669 1.00 0.00 N ATOM 225 CA GLU A 14 3.204 7.788 3.543 1.00 0.00 C ATOM 226 C GLU A 14 4.106 7.618 2.320 1.00 0.00 C ATOM 227 O GLU A 14 5.169 7.004 2.408 1.00 0.00 O ATOM 228 CB GLU A 14 1.996 6.853 3.468 1.00 0.00 C ATOM 229 CG GLU A 14 1.471 6.520 4.866 1.00 0.00 C ATOM 230 CD GLU A 14 0.690 5.204 4.860 1.00 0.00 C ATOM 231 OE1 GLU A 14 1.222 4.232 4.281 1.00 0.00 O ATOM 232 OE2 GLU A 14 -0.420 5.201 5.435 1.00 0.00 O ATOM 0 H GLU A 14 1.799 9.300 3.906 1.00 0.00 H new ATOM 0 HA GLU A 14 3.775 7.519 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.206 7.321 2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.275 5.934 2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.305 6.449 5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.828 7.327 5.219 1.00 0.00 H new ATOM 237 N LYS A 15 3.650 8.172 1.206 1.00 0.00 N ATOM 238 CA LYS A 15 4.404 8.089 -0.034 1.00 0.00 C ATOM 239 C LYS A 15 5.727 8.841 0.127 1.00 0.00 C ATOM 240 O LYS A 15 6.793 8.296 -0.157 1.00 0.00 O ATOM 241 CB LYS A 15 3.556 8.580 -1.210 1.00 0.00 C ATOM 242 CG LYS A 15 3.200 7.425 -2.148 1.00 0.00 C ATOM 243 CD LYS A 15 2.467 6.314 -1.396 1.00 0.00 C ATOM 244 CE LYS A 15 1.625 5.467 -2.353 1.00 0.00 C ATOM 245 NZ LYS A 15 0.947 4.375 -1.619 1.00 0.00 N ATOM 0 H LYS A 15 2.768 8.680 1.136 1.00 0.00 H new ATOM 0 HA LYS A 15 4.652 7.052 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.643 9.044 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.101 9.346 -1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.574 7.792 -2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.108 7.025 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.190 5.679 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.825 6.750 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.884 6.095 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.261 5.049 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.380 3.810 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.659 3.766 -1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.325 4.780 -0.891 1.00 0.00 H new ATOM 255 N GLN A 16 5.615 10.080 0.581 1.00 0.00 N ATOM 256 CA GLN A 16 6.789 10.912 0.783 1.00 0.00 C ATOM 257 C GLN A 16 7.847 10.151 1.586 1.00 0.00 C ATOM 258 O GLN A 16 8.918 9.837 1.067 1.00 0.00 O ATOM 259 CB GLN A 16 6.418 12.226 1.474 1.00 0.00 C ATOM 260 CG GLN A 16 6.780 13.427 0.598 1.00 0.00 C ATOM 261 CD GLN A 16 5.528 14.047 -0.026 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.116 15.147 0.306 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.948 13.284 -0.948 1.00 0.00 N ATOM 0 H GLN A 16 4.729 10.528 0.815 1.00 0.00 H new ATOM 0 HA GLN A 16 7.208 11.158 -0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.350 12.238 1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.938 12.298 2.429 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.301 14.174 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.466 13.114 -0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.344 12.373 -1.179 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.107 13.610 -1.424 1.00 0.00 H new ATOM 270 N GLU A 17 7.511 9.877 2.837 1.00 0.00 N ATOM 271 CA GLU A 17 8.419 9.159 3.716 1.00 0.00 C ATOM 272 C GLU A 17 8.850 7.841 3.070 1.00 0.00 C ATOM 273 O GLU A 17 10.042 7.591 2.897 1.00 0.00 O ATOM 274 CB GLU A 17 7.780 8.917 5.085 1.00 0.00 C ATOM 275 CG GLU A 17 8.686 9.420 6.210 1.00 0.00 C ATOM 276 CD GLU A 17 7.862 9.999 7.361 1.00 0.00 C ATOM 277 OE1 GLU A 17 6.896 9.316 7.767 1.00 0.00 O ATOM 278 OE2 GLU A 17 8.214 11.112 7.808 1.00 0.00 O ATOM 0 H GLU A 17 6.622 10.139 3.264 1.00 0.00 H new ATOM 0 HA GLU A 17 9.307 9.773 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.816 9.424 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.587 7.852 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.305 8.601 6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.363 10.182 5.823 1.00 0.00 H new ATOM 283 N LYS A 18 7.857 7.031 2.734 1.00 0.00 N ATOM 284 CA LYS A 18 8.119 5.745 2.111 1.00 0.00 C ATOM 285 C LYS A 18 8.552 5.964 0.660 1.00 0.00 C ATOM 286 O LYS A 18 9.185 6.968 0.342 1.00 0.00 O ATOM 287 CB LYS A 18 6.907 4.821 2.259 1.00 0.00 C ATOM 288 CG LYS A 18 6.434 4.767 3.713 1.00 0.00 C ATOM 289 CD LYS A 18 5.413 3.645 3.915 1.00 0.00 C ATOM 290 CE LYS A 18 4.844 3.671 5.335 1.00 0.00 C ATOM 291 NZ LYS A 18 4.488 2.304 5.776 1.00 0.00 N ATOM 0 H LYS A 18 6.870 7.240 2.881 1.00 0.00 H new ATOM 0 HA LYS A 18 8.941 5.238 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.096 5.174 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.166 3.818 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.288 4.610 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.989 5.723 3.991 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.603 3.751 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.885 2.681 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.576 4.101 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.963 4.311 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.103 2.340 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.773 1.907 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.337 1.703 5.764 1.00 0.00 H new ATOM 301 N GLU A 19 8.192 5.006 -0.182 1.00 0.00 N ATOM 302 CA GLU A 19 8.536 5.081 -1.592 1.00 0.00 C ATOM 303 C GLU A 19 10.055 5.018 -1.772 1.00 0.00 C ATOM 304 O GLU A 19 10.590 3.996 -2.200 1.00 0.00 O ATOM 305 CB GLU A 19 7.961 6.347 -2.229 1.00 0.00 C ATOM 306 CG GLU A 19 6.478 6.168 -2.561 1.00 0.00 C ATOM 307 CD GLU A 19 6.127 6.851 -3.885 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.673 7.950 -4.119 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.319 6.258 -4.632 1.00 0.00 O ATOM 0 H GLU A 19 7.666 4.174 0.085 1.00 0.00 H new ATOM 0 HA GLU A 19 8.094 4.224 -2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.086 7.190 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.515 6.585 -3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.241 5.106 -2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.869 6.586 -1.759 1.00 0.00 H new ATOM 314 N LYS A 20 10.705 6.121 -1.436 1.00 0.00 N ATOM 315 CA LYS A 20 12.150 6.204 -1.555 1.00 0.00 C ATOM 316 C LYS A 20 12.771 4.880 -1.104 1.00 0.00 C ATOM 317 O LYS A 20 13.363 4.162 -1.909 1.00 0.00 O ATOM 318 CB LYS A 20 12.682 7.422 -0.797 1.00 0.00 C ATOM 319 CG LYS A 20 12.740 8.652 -1.707 1.00 0.00 C ATOM 320 CD LYS A 20 11.409 8.860 -2.433 1.00 0.00 C ATOM 321 CE LYS A 20 11.554 9.883 -3.561 1.00 0.00 C ATOM 322 NZ LYS A 20 10.365 10.764 -3.616 1.00 0.00 N ATOM 0 H LYS A 20 10.257 6.966 -1.081 1.00 0.00 H new ATOM 0 HA LYS A 20 12.438 6.355 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.042 7.629 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.677 7.206 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.978 9.536 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.541 8.532 -2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.061 7.911 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.653 9.199 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.451 10.482 -3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.677 9.368 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.479 11.453 -4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.515 10.190 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.265 11.269 -2.712 1.00 0.00 H new ATOM 332 N GLN A 21 12.615 4.598 0.181 1.00 0.00 N ATOM 333 CA GLN A 21 13.154 3.373 0.748 1.00 0.00 C ATOM 334 C GLN A 21 12.568 2.155 0.033 1.00 0.00 C ATOM 335 O GLN A 21 13.286 1.203 -0.271 1.00 0.00 O ATOM 336 CB GLN A 21 12.890 3.305 2.254 1.00 0.00 C ATOM 337 CG GLN A 21 11.400 3.467 2.558 1.00 0.00 C ATOM 338 CD GLN A 21 11.187 4.283 3.835 1.00 0.00 C ATOM 339 OE1 GLN A 21 10.571 3.838 4.790 1.00 0.00 O ATOM 340 NE2 GLN A 21 11.727 5.498 3.798 1.00 0.00 N ATOM 0 H GLN A 21 12.124 5.196 0.845 1.00 0.00 H new ATOM 0 HA GLN A 21 14.234 3.371 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.243 2.351 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.455 4.087 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.906 3.960 1.721 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.939 2.486 2.668 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.230 5.807 2.966 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.638 6.120 4.601 1.00 0.00 H new ATOM 347 N GLN A 22 11.267 2.222 -0.215 1.00 0.00 N ATOM 348 CA GLN A 22 10.577 1.136 -0.889 1.00 0.00 C ATOM 349 C GLN A 22 11.321 0.746 -2.168 1.00 0.00 C ATOM 350 O GLN A 22 12.274 1.414 -2.564 1.00 0.00 O ATOM 351 CB GLN A 22 9.125 1.514 -1.192 1.00 0.00 C ATOM 352 CG GLN A 22 8.170 0.872 -0.184 1.00 0.00 C ATOM 353 CD GLN A 22 8.529 1.279 1.247 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.835 2.424 1.536 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.473 0.280 2.124 1.00 0.00 N ATOM 0 H GLN A 22 10.674 3.012 0.039 1.00 0.00 H new ATOM 0 HA GLN A 22 10.562 0.273 -0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.014 2.598 -1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.865 1.193 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.146 1.173 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.211 -0.213 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.209 -0.656 1.815 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.694 0.450 3.105 1.00 0.00 H new ATOM 362 N ALA A 23 10.856 -0.334 -2.777 1.00 0.00 N ATOM 363 CA ALA A 23 11.466 -0.821 -4.003 1.00 0.00 C ATOM 364 C ALA A 23 12.845 -1.404 -3.687 1.00 0.00 C ATOM 365 O ALA A 23 13.081 -2.594 -3.886 1.00 0.00 O ATOM 366 CB ALA A 23 11.534 0.315 -5.026 1.00 0.00 C ATOM 0 H ALA A 23 10.065 -0.886 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 23 10.864 -1.618 -4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.992 -0.050 -5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.527 0.673 -5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.132 1.132 -4.623 1.00 0.00 H new ATOM 372 N GLU A 24 13.719 -0.536 -3.198 1.00 0.00 N ATOM 373 CA GLU A 24 15.070 -0.950 -2.852 1.00 0.00 C ATOM 374 C GLU A 24 15.067 -1.705 -1.521 1.00 0.00 C ATOM 375 O GLU A 24 16.085 -2.271 -1.123 1.00 0.00 O ATOM 376 CB GLU A 24 16.014 0.253 -2.797 1.00 0.00 C ATOM 377 CG GLU A 24 17.336 -0.056 -3.504 1.00 0.00 C ATOM 378 CD GLU A 24 17.092 -0.773 -4.834 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.543 -0.297 -5.886 1.00 0.00 O ATOM 0 H GLU A 24 13.519 0.451 -3.033 1.00 0.00 H new ATOM 0 HA GLU A 24 15.435 -1.622 -3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.539 1.115 -3.266 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.207 0.522 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.883 0.870 -3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.960 -0.677 -2.861 1.00 0.00 H new ATOM 386 N ASN A 25 13.913 -1.691 -0.870 1.00 0.00 N ATOM 387 CA ASN A 25 13.766 -2.368 0.407 1.00 0.00 C ATOM 388 C ASN A 25 12.796 -3.542 0.248 1.00 0.00 C ATOM 389 O ASN A 25 12.691 -4.389 1.134 1.00 0.00 O ATOM 390 CB ASN A 25 13.198 -1.424 1.468 1.00 0.00 C ATOM 391 CG ASN A 25 14.286 -0.981 2.447 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.557 -1.625 3.448 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.893 0.152 2.105 1.00 0.00 N ATOM 0 H ASN A 25 13.071 -1.221 -1.203 1.00 0.00 H new ATOM 0 HA ASN A 25 14.751 -2.713 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.760 -0.550 0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.396 -1.923 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.634 0.532 2.694 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.618 0.641 1.253 1.00 0.00 H new ATOM 399 N ASN A 26 12.112 -3.552 -0.886 1.00 0.00 N ATOM 400 CA ASN A 26 11.154 -4.607 -1.172 1.00 0.00 C ATOM 401 C ASN A 26 11.906 -5.879 -1.567 1.00 0.00 C ATOM 402 O ASN A 26 11.627 -6.957 -1.043 1.00 0.00 O ATOM 403 CB ASN A 26 10.238 -4.218 -2.335 1.00 0.00 C ATOM 404 CG ASN A 26 8.913 -3.651 -1.823 1.00 0.00 C ATOM 405 OD1 ASN A 26 7.841 -3.976 -2.306 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.047 -2.785 -0.822 1.00 0.00 N ATOM 0 H ASN A 26 12.202 -2.847 -1.618 1.00 0.00 H new ATOM 0 HA ASN A 26 10.552 -4.769 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.736 -3.479 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.047 -5.090 -2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.222 -2.349 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.975 -2.558 -0.465 1.00 0.00 H new ATOM 412 N LYS A 27 12.844 -5.713 -2.486 1.00 0.00 N ATOM 413 CA LYS A 27 13.639 -6.835 -2.957 1.00 0.00 C ATOM 414 C LYS A 27 14.292 -7.529 -1.760 1.00 0.00 C ATOM 415 O LYS A 27 14.696 -8.687 -1.855 1.00 0.00 O ATOM 416 CB LYS A 27 14.636 -6.376 -4.022 1.00 0.00 C ATOM 417 CG LYS A 27 15.810 -5.625 -3.388 1.00 0.00 C ATOM 418 CD LYS A 27 15.807 -4.153 -3.802 1.00 0.00 C ATOM 419 CE LYS A 27 16.894 -3.874 -4.843 1.00 0.00 C ATOM 420 NZ LYS A 27 17.401 -2.491 -4.704 1.00 0.00 N ATOM 0 H LYS A 27 13.072 -4.818 -2.918 1.00 0.00 H new ATOM 0 HA LYS A 27 13.004 -7.573 -3.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.008 -7.240 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.133 -5.730 -4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.751 -5.701 -2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.749 -6.089 -3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.831 -3.888 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.968 -3.525 -2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.714 -4.582 -4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.492 -4.021 -5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.047 -1.911 -5.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.072 -2.090 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.441 -2.499 -4.720 1.00 0.00 H new ATOM 432 N LEU A 28 14.377 -6.792 -0.663 1.00 0.00 N ATOM 433 CA LEU A 28 14.975 -7.322 0.550 1.00 0.00 C ATOM 434 C LEU A 28 13.995 -8.290 1.216 1.00 0.00 C ATOM 435 O LEU A 28 14.400 -9.147 2.000 1.00 0.00 O ATOM 436 CB LEU A 28 15.431 -6.183 1.465 1.00 0.00 C ATOM 437 CG LEU A 28 16.138 -5.013 0.777 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.538 -3.941 1.792 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.334 -5.500 -0.044 1.00 0.00 C ATOM 0 H LEU A 28 14.042 -5.832 -0.589 1.00 0.00 H new ATOM 0 HA LEU A 28 15.875 -7.890 0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.559 -5.796 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.102 -6.595 2.218 1.00 0.00 H new ATOM 0 HG LEU A 28 15.437 -4.552 0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.038 -3.121 1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.647 -3.564 2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 28 17.214 -4.373 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.818 -4.648 -0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 28 18.046 -6.001 0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.991 -6.198 -0.808 1.00 0.00 H new ATOM 450 N LEU A 29 12.725 -8.119 0.880 1.00 0.00 N ATOM 451 CA LEU A 29 11.684 -8.967 1.435 1.00 0.00 C ATOM 452 C LEU A 29 11.502 -10.195 0.541 1.00 0.00 C ATOM 453 O LEU A 29 11.449 -11.322 1.031 1.00 0.00 O ATOM 454 CB LEU A 29 10.399 -8.166 1.650 1.00 0.00 C ATOM 455 CG LEU A 29 10.569 -6.773 2.261 1.00 0.00 C ATOM 456 CD1 LEU A 29 9.219 -6.072 2.414 1.00 0.00 C ATOM 457 CD2 LEU A 29 11.331 -6.847 3.586 1.00 0.00 C ATOM 0 H LEU A 29 12.393 -7.406 0.230 1.00 0.00 H new ATOM 0 HA LEU A 29 11.974 -9.331 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.896 -8.060 0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.737 -8.745 2.294 1.00 0.00 H new ATOM 0 HG LEU A 29 11.167 -6.170 1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.369 -5.085 2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.750 -5.969 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.574 -6.662 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.439 -5.845 4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.780 -7.472 4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.318 -7.277 3.415 1.00 0.00 H new ATOM 468 N LEU A 30 11.408 -9.936 -0.755 1.00 0.00 N ATOM 469 CA LEU A 30 11.233 -11.006 -1.721 1.00 0.00 C ATOM 470 C LEU A 30 12.361 -12.026 -1.558 1.00 0.00 C ATOM 471 O LEU A 30 12.236 -13.170 -1.992 1.00 0.00 O ATOM 472 CB LEU A 30 11.118 -10.436 -3.137 1.00 0.00 C ATOM 473 CG LEU A 30 9.776 -10.648 -3.840 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.091 -9.310 -4.128 1.00 0.00 C ATOM 475 CD2 LEU A 30 9.946 -11.490 -5.105 1.00 0.00 C ATOM 0 H LEU A 30 11.450 -9.000 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 30 10.297 -11.535 -1.538 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.317 -9.365 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.901 -10.881 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 30 9.123 -11.206 -3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.139 -9.489 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.915 -8.782 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.730 -8.705 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.977 -11.625 -5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.623 -10.982 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.359 -12.464 -4.841 1.00 0.00 H new ATOM 486 N ASP A 31 13.437 -11.574 -0.931 1.00 0.00 N ATOM 487 CA ASP A 31 14.587 -12.432 -0.705 1.00 0.00 C ATOM 488 C ASP A 31 14.202 -13.548 0.269 1.00 0.00 C ATOM 489 O ASP A 31 14.362 -14.728 -0.039 1.00 0.00 O ATOM 490 CB ASP A 31 15.748 -11.648 -0.089 1.00 0.00 C ATOM 491 CG ASP A 31 17.105 -12.352 -0.145 1.00 0.00 C ATOM 492 OD1 ASP A 31 17.226 -13.287 -0.965 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.991 -11.939 0.634 1.00 0.00 O ATOM 0 H ASP A 31 13.536 -10.624 -0.572 1.00 0.00 H new ATOM 0 HA ASP A 31 14.897 -12.839 -1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.831 -10.689 -0.601 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.510 -11.433 0.953 1.00 0.00 H new HETATM 497 N 2ML A 32 13.700 -13.135 1.424 1.00 0.00 N HETATM 498 CA 2ML A 32 13.291 -14.084 2.444 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.886 -13.353 3.726 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.515 -14.954 2.782 1.00 0.00 C HETATM 501 CG 2ML A 32 13.980 -12.519 4.396 1.00 0.00 C HETATM 502 CD1 2ML A 32 13.432 -11.168 4.860 1.00 0.00 C HETATM 503 CD2 2ML A 32 14.637 -13.293 5.539 1.00 0.00 C HETATM 504 C 2ML A 32 12.194 -14.991 1.881 1.00 0.00 C HETATM 505 O 2ML A 32 12.359 -16.208 1.823 1.00 0.00 O HETATM 0 HD23 2ML A 32 13.885 -13.547 6.286 1.00 0.00 H new HETATM 0 HD22 2ML A 32 15.085 -14.207 5.149 1.00 0.00 H new HETATM 0 HD21 2ML A 32 15.411 -12.677 5.998 1.00 0.00 H new HETATM 0 HD13 2ML A 32 13.049 -10.617 4.001 1.00 0.00 H new HETATM 0 HD12 2ML A 32 12.627 -11.329 5.577 1.00 0.00 H new HETATM 0 HD11 2ML A 32 14.230 -10.595 5.333 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.848 -15.478 1.886 1.00 0.00 H new HETATM 0 HB22 2ML A 32 15.321 -14.320 3.152 1.00 0.00 H new HETATM 0 HB21 2ML A 32 14.244 -15.681 3.548 1.00 0.00 H new HETATM 0 HB12 2ML A 32 12.046 -12.697 3.497 1.00 0.00 H new HETATM 0 HB11 2ML A 32 12.528 -14.091 4.444 1.00 0.00 H new HETATM 0 HG 2ML A 32 14.755 -12.316 3.657 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.687 -12.135 1.623 1.00 0.00 H new ATOM 519 N ILE A 33 11.098 -14.362 1.481 1.00 0.00 N ATOM 520 CA ILE A 33 9.975 -15.097 0.924 1.00 0.00 C ATOM 521 C ILE A 33 10.440 -15.875 -0.309 1.00 0.00 C ATOM 522 O ILE A 33 9.896 -16.934 -0.622 1.00 0.00 O ATOM 523 CB ILE A 33 8.802 -14.155 0.648 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.469 -14.902 0.721 1.00 0.00 C ATOM 525 CG2 ILE A 33 8.981 -13.432 -0.688 1.00 0.00 C ATOM 526 CD1 ILE A 33 6.939 -14.940 2.156 1.00 0.00 C ATOM 0 H ILE A 33 10.964 -13.352 1.532 1.00 0.00 H new ATOM 0 HA ILE A 33 9.606 -15.828 1.643 1.00 0.00 H new ATOM 0 HB ILE A 33 8.787 -13.393 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.740 -14.416 0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.597 -15.919 0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.133 -12.769 -0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 33 9.900 -12.847 -0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 33 9.037 -14.164 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.991 -15.477 2.179 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.660 -15.448 2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.789 -13.922 2.515 1.00 0.00 H new HETATM 537 N NH2 A 34 11.443 -15.323 -0.974 1.00 0.00 N TER 540 NH2 A 34