USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 270 hydrogens (33 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 21 NLE HN2 : A 21 NLE N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 38 NLE HN2 : A 38 NLE N : A 37 LEU C :(H bumps) USER MOD NoAdj-H: A 38 NLE H : A 38 NLE N : A 37 LEU C :(H bumps) USER MOD Single : A 13 HIS : no HD1:sc= -0.812 X(o=-0.81,f=-0.52) USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 29 GLN : amide:sc=-0.000896 X(o=-0.0009,f=-0.37) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.606 F(o=-1.8!,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ -119:sc= -17.2! (180deg=-19.8!) USER MOD Single : A 34 ASN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -8.026 17.864 -6.605 1.00 0.00 N HETATM 2 CA DPN A 12 -7.689 18.913 -5.593 1.00 0.00 C HETATM 3 C DPN A 12 -6.503 18.487 -4.729 1.00 0.00 C HETATM 4 O DPN A 12 -6.111 17.318 -4.730 1.00 0.00 O HETATM 5 CB DPN A 12 -8.917 19.178 -4.703 1.00 0.00 C HETATM 6 CG DPN A 12 -10.237 18.908 -5.371 1.00 0.00 C HETATM 7 CD1 DPN A 12 -10.794 19.834 -6.237 1.00 0.00 C HETATM 8 CD2 DPN A 12 -10.918 17.725 -5.131 1.00 0.00 C HETATM 9 CE1 DPN A 12 -12.006 19.585 -6.853 1.00 0.00 C HETATM 10 CE2 DPN A 12 -12.130 17.471 -5.744 1.00 0.00 C HETATM 11 CZ DPN A 12 -12.674 18.401 -6.606 1.00 0.00 C HETATM 0 HZ DPN A 12 -13.629 18.202 -7.091 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -12.656 16.537 -5.547 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -12.434 20.322 -7.533 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -10.493 16.987 -4.451 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -10.271 20.770 -6.435 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.843 18.559 -3.809 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -8.895 20.217 -4.375 1.00 0.00 H new HETATM 0 HA DPN A 12 -7.410 19.825 -6.120 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.799 18.011 -7.254 1.00 0.00 H new HETATM 0 H DPN A 12 -7.483 17.002 -6.646 1.00 0.00 H new ATOM 23 N HIS A 13 -5.941 19.440 -3.988 1.00 0.00 N ATOM 24 CA HIS A 13 -4.805 19.164 -3.108 1.00 0.00 C ATOM 25 C HIS A 13 -5.247 18.386 -1.875 1.00 0.00 C ATOM 26 O HIS A 13 -6.441 18.166 -1.650 1.00 0.00 O ATOM 27 CB HIS A 13 -4.094 20.460 -2.681 1.00 0.00 C ATOM 28 CG HIS A 13 -4.988 21.659 -2.581 1.00 0.00 C ATOM 29 ND1 HIS A 13 -4.972 22.687 -3.498 1.00 0.00 N ATOM 30 CD2 HIS A 13 -5.930 21.987 -1.667 1.00 0.00 C ATOM 31 CE1 HIS A 13 -5.866 23.596 -3.153 1.00 0.00 C ATOM 32 NE2 HIS A 13 -6.462 23.197 -2.044 1.00 0.00 N ATOM 0 H HIS A 13 -6.253 20.411 -3.979 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.099 18.557 -3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.618 20.296 -1.714 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.299 20.675 -3.395 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.212 21.406 -0.801 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.074 24.511 -3.688 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.196 23.703 -1.549 1.00 0.00 H new ATOM 41 N LEU A 14 -4.261 17.972 -1.089 1.00 0.00 N ATOM 42 CA LEU A 14 -4.492 17.205 0.140 1.00 0.00 C ATOM 43 C LEU A 14 -5.032 15.804 -0.168 1.00 0.00 C ATOM 44 O LEU A 14 -4.383 14.806 0.141 1.00 0.00 O ATOM 45 CB LEU A 14 -5.451 17.957 1.071 1.00 0.00 C ATOM 46 CG LEU A 14 -4.873 19.214 1.726 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.959 20.259 1.925 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.218 18.870 3.052 1.00 0.00 C ATOM 0 H LEU A 14 -3.276 18.156 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.533 17.089 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.338 18.238 0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.778 17.276 1.856 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.113 19.628 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.530 21.146 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.386 20.528 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.741 19.853 2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.813 19.776 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.959 18.431 3.721 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.412 18.156 2.885 1.00 0.00 H new ATOM 60 N LEU A 15 -6.214 15.738 -0.787 1.00 0.00 N ATOM 61 CA LEU A 15 -6.834 14.459 -1.144 1.00 0.00 C ATOM 62 C LEU A 15 -5.852 13.559 -1.898 1.00 0.00 C ATOM 63 O LEU A 15 -5.735 12.367 -1.600 1.00 0.00 O ATOM 64 CB LEU A 15 -8.091 14.690 -1.995 1.00 0.00 C ATOM 65 CG LEU A 15 -9.320 15.207 -1.236 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.377 14.630 0.171 1.00 0.00 C ATOM 67 CD2 LEU A 15 -9.319 16.728 -1.188 1.00 0.00 C ATOM 0 H LEU A 15 -6.762 16.557 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.117 13.958 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.848 15.401 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.356 13.752 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.209 14.877 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.258 15.013 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.433 13.543 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.481 14.920 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.198 17.075 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.419 17.075 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.339 17.124 -2.203 1.00 0.00 H new ATOM 79 N ARG A 16 -5.139 14.138 -2.866 1.00 0.00 N ATOM 80 CA ARG A 16 -4.162 13.381 -3.646 1.00 0.00 C ATOM 81 C ARG A 16 -3.080 12.795 -2.746 1.00 0.00 C ATOM 82 O ARG A 16 -2.686 11.642 -2.911 1.00 0.00 O ATOM 83 CB ARG A 16 -3.540 14.248 -4.746 1.00 0.00 C ATOM 84 CG ARG A 16 -2.880 15.527 -4.246 1.00 0.00 C ATOM 85 CD ARG A 16 -1.878 16.071 -5.255 1.00 0.00 C ATOM 86 NE ARG A 16 -2.402 16.038 -6.625 1.00 0.00 N ATOM 87 CZ ARG A 16 -1.816 16.615 -7.666 1.00 0.00 C ATOM 88 NH1 ARG A 16 -0.674 17.260 -7.522 1.00 0.00 N ATOM 89 NH2 ARG A 16 -2.373 16.535 -8.858 1.00 0.00 N ATOM 0 H ARG A 16 -5.220 15.121 -3.126 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.689 12.556 -4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.797 13.656 -5.281 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.316 14.512 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.644 16.279 -4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.375 15.331 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.618 17.096 -4.991 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.959 15.487 -5.204 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.276 15.538 -6.788 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.234 17.318 -6.604 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.232 17.700 -8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.252 16.031 -8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.925 16.977 -9.661 1.00 0.00 H new ATOM 103 N GLU A 17 -2.630 13.578 -1.771 1.00 0.00 N ATOM 104 CA GLU A 17 -1.624 13.115 -0.824 1.00 0.00 C ATOM 105 C GLU A 17 -2.200 11.997 0.034 1.00 0.00 C ATOM 106 O GLU A 17 -1.522 11.019 0.350 1.00 0.00 O ATOM 107 CB GLU A 17 -1.163 14.274 0.065 1.00 0.00 C ATOM 108 CG GLU A 17 0.349 14.358 0.228 1.00 0.00 C ATOM 109 CD GLU A 17 0.826 13.825 1.565 1.00 0.00 C ATOM 110 OE1 GLU A 17 1.060 12.604 1.668 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.964 14.633 2.508 1.00 0.00 O ATOM 0 H GLU A 17 -2.946 14.535 -1.617 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.765 12.735 -1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.526 15.211 -0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.620 14.169 1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.828 13.796 -0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.664 15.396 0.122 1.00 0.00 H new ATOM 118 N VAL A 18 -3.472 12.147 0.384 1.00 0.00 N ATOM 119 CA VAL A 18 -4.167 11.153 1.191 1.00 0.00 C ATOM 120 C VAL A 18 -4.344 9.851 0.421 1.00 0.00 C ATOM 121 O VAL A 18 -4.038 8.771 0.934 1.00 0.00 O ATOM 122 CB VAL A 18 -5.537 11.667 1.671 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.325 10.565 2.364 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.366 12.861 2.597 1.00 0.00 C ATOM 0 H VAL A 18 -4.044 12.950 0.121 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.547 10.964 2.068 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.101 11.985 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.288 10.957 2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.487 9.741 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.766 10.206 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.345 13.210 2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.776 12.567 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.855 13.663 2.065 1.00 0.00 H new ATOM 134 N LEU A 19 -4.815 9.949 -0.821 1.00 0.00 N ATOM 135 CA LEU A 19 -4.998 8.756 -1.638 1.00 0.00 C ATOM 136 C LEU A 19 -3.651 8.135 -1.993 1.00 0.00 C ATOM 137 O LEU A 19 -3.564 6.922 -2.213 1.00 0.00 O ATOM 138 CB LEU A 19 -5.817 9.053 -2.900 1.00 0.00 C ATOM 139 CG LEU A 19 -5.199 10.069 -3.858 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.246 9.385 -4.827 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.285 10.814 -4.617 1.00 0.00 C ATOM 0 H LEU A 19 -5.072 10.826 -1.275 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.564 8.035 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.973 8.119 -3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.800 9.415 -2.598 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.630 10.790 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.817 10.127 -5.500 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.447 8.897 -4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.790 8.640 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.827 11.534 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.881 10.104 -5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.928 11.339 -3.911 1.00 0.00 H new ATOM 153 N GLU A 20 -2.599 8.956 -2.010 1.00 0.00 N ATOM 154 CA GLU A 20 -1.265 8.477 -2.292 1.00 0.00 C ATOM 155 C GLU A 20 -0.649 7.897 -1.024 1.00 0.00 C ATOM 156 O GLU A 20 0.184 6.995 -1.086 1.00 0.00 O ATOM 157 CB GLU A 20 -0.413 9.615 -2.835 1.00 0.00 C ATOM 158 CG GLU A 20 -0.151 9.526 -4.331 1.00 0.00 C ATOM 159 CD GLU A 20 0.203 8.128 -4.800 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.398 7.773 -4.757 1.00 0.00 O ATOM 161 OE2 GLU A 20 -0.715 7.391 -5.218 1.00 0.00 O ATOM 0 H GLU A 20 -2.657 9.958 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.311 7.691 -3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.907 10.562 -2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.541 9.625 -2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.036 9.868 -4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.661 10.205 -4.591 1.00 0.00 H new HETATM 168 N NLE A 21 -1.097 8.400 0.129 1.00 0.00 N HETATM 169 CA NLE A 21 -0.622 7.908 1.419 1.00 0.00 C HETATM 170 C NLE A 21 -1.043 6.452 1.582 1.00 0.00 C HETATM 171 O NLE A 21 -0.253 5.606 1.999 1.00 0.00 O HETATM 172 CB NLE A 21 -1.185 8.764 2.559 1.00 0.00 C HETATM 173 CG NLE A 21 -0.350 8.718 3.830 1.00 0.00 C HETATM 174 CD NLE A 21 0.896 9.580 3.708 1.00 0.00 C HETATM 175 CE NLE A 21 2.066 8.857 3.084 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.950 9.060 4.673 1.00 0.00 H new HETATM 0 HG2 NLE A 21 -0.062 7.688 4.041 1.00 0.00 H new HETATM 0 HE3 NLE A 21 2.325 7.991 3.693 1.00 0.00 H new HETATM 0 HE2 NLE A 21 1.797 8.527 2.081 1.00 0.00 H new HETATM 0 HE1 NLE A 21 2.921 9.530 3.027 1.00 0.00 H new HETATM 0 HD3 NLE A 21 0.662 10.461 3.111 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.183 9.933 4.698 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.260 9.798 2.222 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.197 8.429 2.787 1.00 0.00 H new HETATM 0 HA NLE A 21 0.465 7.975 1.456 1.00 0.00 H new ATOM 187 N ALA A 22 -2.290 6.166 1.203 1.00 0.00 N ATOM 188 CA ALA A 22 -2.812 4.806 1.258 1.00 0.00 C ATOM 189 C ALA A 22 -2.227 3.973 0.112 1.00 0.00 C ATOM 190 O ALA A 22 -2.141 2.748 0.200 1.00 0.00 O ATOM 191 CB ALA A 22 -4.335 4.817 1.197 1.00 0.00 C ATOM 0 H ALA A 22 -2.953 6.859 0.856 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.515 4.352 2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.708 3.794 1.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.729 5.382 2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.659 5.283 0.266 1.00 0.00 H new ATOM 197 N ARG A 23 -1.805 4.661 -0.956 1.00 0.00 N ATOM 198 CA ARG A 23 -1.207 4.021 -2.113 1.00 0.00 C ATOM 199 C ARG A 23 0.253 3.680 -1.835 1.00 0.00 C ATOM 200 O ARG A 23 0.873 4.265 -0.945 1.00 0.00 O ATOM 201 CB ARG A 23 -1.297 4.969 -3.304 1.00 0.00 C ATOM 202 CG ARG A 23 -1.815 4.324 -4.580 1.00 0.00 C ATOM 203 CD ARG A 23 -3.031 5.067 -5.118 1.00 0.00 C ATOM 204 NE ARG A 23 -4.008 5.351 -4.058 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.233 4.846 -3.987 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.678 4.000 -4.896 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.012 5.192 -2.982 1.00 0.00 N ATOM 0 H ARG A 23 -1.873 5.676 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.743 3.097 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.949 5.802 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.309 5.386 -3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.027 4.317 -5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.078 3.284 -4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.712 6.002 -5.578 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.504 4.472 -5.899 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.721 5.989 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.077 3.722 -5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.623 3.623 -4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.671 5.840 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.956 4.812 -2.914 1.00 0.00 H new ATOM 221 N ALA A 24 0.805 2.736 -2.595 1.00 0.00 N ATOM 222 CA ALA A 24 2.201 2.328 -2.421 1.00 0.00 C ATOM 223 C ALA A 24 2.432 1.678 -1.053 1.00 0.00 C ATOM 224 O ALA A 24 2.847 0.523 -0.976 1.00 0.00 O ATOM 225 CB ALA A 24 3.122 3.530 -2.615 1.00 0.00 C ATOM 0 H ALA A 24 0.310 2.239 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 24 2.434 1.578 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.158 3.219 -2.484 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.988 3.933 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.878 4.298 -1.881 1.00 0.00 H new ATOM 231 N GLU A 25 2.148 2.422 0.013 1.00 0.00 N ATOM 232 CA GLU A 25 2.311 1.928 1.384 1.00 0.00 C ATOM 233 C GLU A 25 1.528 0.635 1.604 1.00 0.00 C ATOM 234 O GLU A 25 2.103 -0.387 1.995 1.00 0.00 O ATOM 235 CB GLU A 25 1.851 2.994 2.384 1.00 0.00 C ATOM 236 CG GLU A 25 2.974 3.553 3.244 1.00 0.00 C ATOM 237 CD GLU A 25 2.581 3.687 4.700 1.00 0.00 C ATOM 238 OE1 GLU A 25 1.894 4.673 5.041 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.961 2.804 5.498 1.00 0.00 O ATOM 0 H GLU A 25 1.800 3.379 -0.045 1.00 0.00 H new ATOM 0 HA GLU A 25 3.368 1.715 1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.382 3.813 1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.088 2.565 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.845 2.903 3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.269 4.529 2.860 1.00 0.00 H new ATOM 246 N GLN A 26 0.218 0.682 1.346 1.00 0.00 N ATOM 247 CA GLN A 26 -0.641 -0.491 1.513 1.00 0.00 C ATOM 248 C GLN A 26 -0.058 -1.718 0.806 1.00 0.00 C ATOM 249 O GLN A 26 -0.227 -2.842 1.271 1.00 0.00 O ATOM 250 CB GLN A 26 -2.061 -0.202 1.001 1.00 0.00 C ATOM 251 CG GLN A 26 -2.174 -0.094 -0.518 1.00 0.00 C ATOM 252 CD GLN A 26 -2.932 -1.255 -1.135 1.00 0.00 C ATOM 253 OE1 GLN A 26 -2.212 -2.303 -1.509 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -4.151 -1.210 -1.275 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.269 1.518 1.022 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.692 -0.712 2.579 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.727 -0.992 1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.412 0.729 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.675 0.839 -0.775 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.174 -0.048 -0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.669 -0.384 -0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.646 -1.998 -1.692 1.00 0.00 H new ATOM 263 N LEU A 27 0.638 -1.497 -0.313 1.00 0.00 N ATOM 264 CA LEU A 27 1.247 -2.590 -1.067 1.00 0.00 C ATOM 265 C LEU A 27 2.667 -2.852 -0.592 1.00 0.00 C ATOM 266 O LEU A 27 3.023 -3.992 -0.314 1.00 0.00 O ATOM 267 CB LEU A 27 1.230 -2.286 -2.569 1.00 0.00 C ATOM 268 CG LEU A 27 2.006 -3.273 -3.443 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.498 -4.689 -3.234 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.899 -2.881 -4.907 1.00 0.00 C ATOM 0 H LEU A 27 0.792 -0.572 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 27 0.658 -3.490 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.194 -2.263 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.639 -1.288 -2.726 1.00 0.00 H new ATOM 0 HG LEU A 27 3.055 -3.240 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.063 -5.375 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.624 -4.970 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.442 -4.739 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.456 -3.593 -5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.852 -2.886 -5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.312 -1.882 -5.047 1.00 0.00 H new ATOM 282 N ALA A 28 3.476 -1.803 -0.479 1.00 0.00 N ATOM 283 CA ALA A 28 4.847 -1.963 -0.006 1.00 0.00 C ATOM 284 C ALA A 28 4.858 -2.749 1.304 1.00 0.00 C ATOM 285 O ALA A 28 5.729 -3.593 1.530 1.00 0.00 O ATOM 286 CB ALA A 28 5.517 -0.604 0.164 1.00 0.00 C ATOM 0 H ALA A 28 3.211 -0.844 -0.705 1.00 0.00 H new ATOM 0 HA ALA A 28 5.415 -2.523 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.539 -0.744 0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.532 -0.084 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.960 -0.012 0.890 1.00 0.00 H new ATOM 292 N GLN A 29 3.858 -2.489 2.149 1.00 0.00 N ATOM 293 CA GLN A 29 3.728 -3.192 3.420 1.00 0.00 C ATOM 294 C GLN A 29 3.081 -4.562 3.209 1.00 0.00 C ATOM 295 O GLN A 29 3.513 -5.558 3.794 1.00 0.00 O ATOM 296 CB GLN A 29 2.904 -2.357 4.401 1.00 0.00 C ATOM 297 CG GLN A 29 3.538 -1.013 4.726 1.00 0.00 C ATOM 298 CD GLN A 29 4.750 -1.139 5.629 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.734 -1.877 6.610 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.813 -0.423 5.299 1.00 0.00 N ATOM 0 H GLN A 29 3.129 -1.797 1.973 1.00 0.00 H new ATOM 0 HA GLN A 29 4.723 -3.343 3.839 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.912 -2.191 3.982 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.770 -2.921 5.324 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.831 -0.521 3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.797 -0.373 5.206 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.787 0.179 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.658 -0.473 5.868 1.00 0.00 H new ATOM 309 N GLU A 30 2.054 -4.610 2.357 1.00 0.00 N ATOM 310 CA GLU A 30 1.361 -5.862 2.062 1.00 0.00 C ATOM 311 C GLU A 30 2.247 -6.808 1.253 1.00 0.00 C ATOM 312 O GLU A 30 2.184 -8.018 1.426 1.00 0.00 O ATOM 313 CB GLU A 30 0.044 -5.596 1.331 1.00 0.00 C ATOM 314 CG GLU A 30 -0.692 -6.861 0.909 1.00 0.00 C ATOM 315 CD GLU A 30 -2.148 -6.885 1.351 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.927 -5.999 0.999 1.00 0.00 O ATOM 0 H GLU A 30 1.686 -3.798 1.862 1.00 0.00 H new ATOM 0 HA GLU A 30 1.133 -6.347 3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.607 -5.007 1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.246 -4.992 0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.647 -6.954 -0.176 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.179 -7.728 1.325 1.00 0.00 H new ATOM 323 N ALA A 31 3.095 -6.270 0.389 1.00 0.00 N ATOM 324 CA ALA A 31 3.989 -7.113 -0.384 1.00 0.00 C ATOM 325 C ALA A 31 4.978 -7.790 0.555 1.00 0.00 C ATOM 326 O ALA A 31 5.242 -8.989 0.440 1.00 0.00 O ATOM 327 CB ALA A 31 4.694 -6.304 -1.464 1.00 0.00 C ATOM 0 H ALA A 31 3.182 -5.270 0.208 1.00 0.00 H new ATOM 0 HA ALA A 31 3.414 -7.886 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.359 -6.956 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.953 -5.869 -2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.276 -5.507 -1.000 1.00 0.00 H new ATOM 333 N HIS A 32 5.477 -7.020 1.520 1.00 0.00 N ATOM 334 CA HIS A 32 6.394 -7.544 2.525 1.00 0.00 C ATOM 335 C HIS A 32 5.707 -8.650 3.345 1.00 0.00 C ATOM 336 O HIS A 32 6.373 -9.549 3.861 1.00 0.00 O ATOM 337 CB HIS A 32 6.881 -6.397 3.430 1.00 0.00 C ATOM 338 CG HIS A 32 7.202 -6.801 4.838 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.406 -7.267 5.828 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.471 -6.729 5.371 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.199 -7.466 6.931 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.441 -7.134 6.629 1.00 0.00 N flip ATOM 0 H HIS A 32 5.260 -6.029 1.626 1.00 0.00 H new ATOM 0 HA HIS A 32 7.261 -7.984 2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.770 -5.952 2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.115 -5.622 3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.352 -6.394 4.843 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.862 -7.834 7.889 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.241 -7.182 7.259 1.00 0.00 H new ATOM 351 N LYS A 33 4.369 -8.592 3.437 1.00 0.00 N ATOM 352 CA LYS A 33 3.612 -9.610 4.173 1.00 0.00 C ATOM 353 C LYS A 33 3.144 -10.712 3.222 1.00 0.00 C ATOM 354 O LYS A 33 3.264 -11.900 3.530 1.00 0.00 O ATOM 355 CB LYS A 33 2.422 -8.995 4.948 1.00 0.00 C ATOM 356 CG LYS A 33 1.367 -8.319 4.096 1.00 0.00 C ATOM 357 CD LYS A 33 0.397 -9.325 3.480 1.00 0.00 C ATOM 358 CE LYS A 33 -1.047 -9.019 3.848 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.472 -7.722 3.334 1.00 0.00 N ATOM 0 H LYS A 33 3.797 -7.860 3.016 1.00 0.00 H new ATOM 0 HA LYS A 33 4.277 -10.051 4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.944 -9.783 5.530 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.812 -8.266 5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.811 -7.606 4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.852 -7.750 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.505 -9.316 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.653 -10.329 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.697 -9.799 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.157 -9.035 4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.740 -7.105 4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.691 -7.286 2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.289 -7.849 2.704 1.00 0.00 H new ATOM 371 N ASN A 34 2.635 -10.315 2.054 1.00 0.00 N ATOM 372 CA ASN A 34 2.179 -11.272 1.054 1.00 0.00 C ATOM 373 C ASN A 34 3.324 -12.195 0.654 1.00 0.00 C ATOM 374 O ASN A 34 3.142 -13.409 0.555 1.00 0.00 O ATOM 375 CB ASN A 34 1.617 -10.554 -0.179 1.00 0.00 C ATOM 376 CG ASN A 34 0.254 -11.077 -0.580 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.689 -10.309 -0.747 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.138 -12.389 -0.736 1.00 0.00 N ATOM 0 H ASN A 34 2.530 -9.338 1.781 1.00 0.00 H new ATOM 0 HA ASN A 34 1.378 -11.868 1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.547 -9.486 0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.309 -10.674 -1.013 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.759 -12.793 -1.004 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.946 -12.994 -0.588 1.00 0.00 H new ATOM 385 N ARG A 35 4.513 -11.614 0.453 1.00 0.00 N ATOM 386 CA ARG A 35 5.697 -12.396 0.098 1.00 0.00 C ATOM 387 C ARG A 35 5.918 -13.520 1.114 1.00 0.00 C ATOM 388 O ARG A 35 6.412 -14.590 0.764 1.00 0.00 O ATOM 389 CB ARG A 35 6.938 -11.496 0.036 1.00 0.00 C ATOM 390 CG ARG A 35 6.988 -10.599 -1.192 1.00 0.00 C ATOM 391 CD ARG A 35 7.990 -11.106 -2.219 1.00 0.00 C ATOM 392 NE ARG A 35 7.424 -11.117 -3.575 1.00 0.00 N ATOM 393 CZ ARG A 35 7.936 -10.476 -4.623 1.00 0.00 C ATOM 394 NH1 ARG A 35 9.019 -9.728 -4.504 1.00 0.00 N ATOM 395 NH2 ARG A 35 7.349 -10.580 -5.800 1.00 0.00 N ATOM 0 H ARG A 35 4.678 -10.610 0.530 1.00 0.00 H new ATOM 0 HA ARG A 35 5.534 -12.836 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.968 -10.873 0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.830 -12.122 0.053 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.998 -10.546 -1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.256 -9.586 -0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.879 -10.475 -2.201 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.308 -12.113 -1.950 1.00 0.00 H new ATOM 0 HE ARG A 35 6.572 -11.658 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.477 -9.634 -3.597 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.397 -9.244 -5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.509 -11.149 -5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.736 -10.092 -6.608 1.00 0.00 H new ATOM 409 N LYS A 36 5.533 -13.275 2.371 1.00 0.00 N ATOM 410 CA LYS A 36 5.676 -14.267 3.428 1.00 0.00 C ATOM 411 C LYS A 36 4.590 -15.332 3.313 1.00 0.00 C ATOM 412 O LYS A 36 4.887 -16.523 3.220 1.00 0.00 O ATOM 413 CB LYS A 36 5.618 -13.593 4.802 1.00 0.00 C ATOM 414 CG LYS A 36 6.601 -12.447 4.976 1.00 0.00 C ATOM 415 CD LYS A 36 6.227 -11.570 6.162 1.00 0.00 C ATOM 416 CE LYS A 36 7.188 -11.755 7.327 1.00 0.00 C ATOM 417 NZ LYS A 36 6.466 -11.845 8.630 1.00 0.00 N ATOM 0 H LYS A 36 5.119 -12.394 2.676 1.00 0.00 H new ATOM 0 HA LYS A 36 6.646 -14.751 3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.608 -13.219 4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.811 -14.342 5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.605 -12.846 5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.623 -11.844 4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.226 -10.524 5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.214 -11.809 6.485 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.776 -12.660 7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.889 -10.921 7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.154 -11.971 9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.925 -10.971 8.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.815 -12.656 8.611 1.00 0.00 H new ATOM 431 N LEU A 37 3.330 -14.897 3.289 1.00 0.00 N ATOM 432 CA LEU A 37 2.206 -15.825 3.151 1.00 0.00 C ATOM 433 C LEU A 37 2.340 -16.651 1.867 1.00 0.00 C ATOM 434 O LEU A 37 1.758 -17.731 1.751 1.00 0.00 O ATOM 435 CB LEU A 37 0.877 -15.062 3.148 1.00 0.00 C ATOM 436 CG LEU A 37 0.594 -14.241 4.409 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.206 -12.819 4.043 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.502 -14.894 5.233 1.00 0.00 C ATOM 0 H LEU A 37 3.062 -13.915 3.363 1.00 0.00 H new ATOM 0 HA LEU A 37 2.220 -16.503 4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.862 -14.393 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.066 -15.777 3.010 1.00 0.00 H new ATOM 0 HG LEU A 37 1.504 -14.207 5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.009 -12.250 4.952 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.021 -12.350 3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.690 -12.835 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.691 -14.297 6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.414 -14.958 4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.189 -15.896 5.526 1.00 0.00 H new HETATM 450 N NLE A 38 3.125 -16.141 0.911 1.00 0.00 N HETATM 451 CA NLE A 38 3.347 -16.831 -0.356 1.00 0.00 C HETATM 452 C NLE A 38 4.092 -18.151 -0.149 1.00 0.00 C HETATM 453 O NLE A 38 3.938 -19.083 -0.939 1.00 0.00 O HETATM 454 CB NLE A 38 4.116 -15.928 -1.318 1.00 0.00 C HETATM 455 CG NLE A 38 3.347 -15.594 -2.587 1.00 0.00 C HETATM 456 CD NLE A 38 3.565 -16.644 -3.663 1.00 0.00 C HETATM 457 CE NLE A 38 4.806 -16.406 -4.489 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.283 -15.519 -2.360 1.00 0.00 H new HETATM 0 HG2 NLE A 38 3.663 -14.619 -2.959 1.00 0.00 H new HETATM 0 HE3 NLE A 38 4.732 -15.439 -4.986 1.00 0.00 H new HETATM 0 HE2 NLE A 38 5.682 -16.415 -3.840 1.00 0.00 H new HETATM 0 HE1 NLE A 38 4.901 -17.192 -5.238 1.00 0.00 H new HETATM 0 HD3 NLE A 38 3.632 -17.626 -3.194 1.00 0.00 H new HETATM 0 HD2 NLE A 38 2.697 -16.664 -4.322 1.00 0.00 H new HETATM 0 HB3 NLE A 38 4.374 -15.001 -0.805 1.00 0.00 H new HETATM 0 HB2 NLE A 38 5.053 -16.414 -1.589 1.00 0.00 H new HETATM 0 HA NLE A 38 2.374 -17.064 -0.789 1.00 0.00 H new ATOM 469 N GLU A 39 4.869 -18.238 0.933 1.00 0.00 N ATOM 470 CA GLU A 39 5.600 -19.462 1.255 1.00 0.00 C ATOM 471 C GLU A 39 4.614 -20.541 1.693 1.00 0.00 C ATOM 472 O GLU A 39 4.783 -21.722 1.388 1.00 0.00 O ATOM 473 CB GLU A 39 6.627 -19.199 2.360 1.00 0.00 C ATOM 474 CG GLU A 39 8.069 -19.411 1.919 1.00 0.00 C ATOM 475 CD GLU A 39 8.678 -20.679 2.483 1.00 0.00 C ATOM 476 OE1 GLU A 39 8.884 -20.743 3.713 1.00 0.00 O ATOM 477 OE2 GLU A 39 8.952 -21.604 1.693 1.00 0.00 O ATOM 0 H GLU A 39 5.007 -17.477 1.598 1.00 0.00 H new ATOM 0 HA GLU A 39 6.135 -19.802 0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.512 -18.175 2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.415 -19.854 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.109 -19.448 0.830 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.669 -18.556 2.231 1.00 0.00 H new ATOM 484 N ILE A 40 3.566 -20.107 2.392 1.00 0.00 N ATOM 485 CA ILE A 40 2.517 -21.007 2.864 1.00 0.00 C ATOM 486 C ILE A 40 1.469 -21.235 1.773 1.00 0.00 C ATOM 487 O ILE A 40 0.935 -22.334 1.631 1.00 0.00 O ATOM 488 CB ILE A 40 1.820 -20.458 4.130 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.850 -19.913 5.125 1.00 0.00 C ATOM 490 CG2 ILE A 40 0.978 -21.542 4.785 1.00 0.00 C ATOM 491 CD1 ILE A 40 2.694 -18.434 5.408 1.00 0.00 C ATOM 0 H ILE A 40 3.421 -19.130 2.645 1.00 0.00 H new ATOM 0 HA ILE A 40 2.997 -21.953 3.114 1.00 0.00 H new ATOM 0 HB ILE A 40 1.166 -19.640 3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.766 -20.465 6.061 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.851 -20.097 4.736 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.494 -21.139 5.675 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.218 -21.886 4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.617 -22.379 5.067 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.456 -18.117 6.120 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.808 -17.872 4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.705 -18.246 5.827 1.00 0.00 H new ATOM 503 N ILE A 41 1.184 -20.183 1.006 1.00 0.00 N ATOM 504 CA ILE A 41 0.203 -20.257 -0.076 1.00 0.00 C ATOM 505 C ILE A 41 0.882 -20.122 -1.438 1.00 0.00 C ATOM 506 O ILE A 41 0.343 -20.552 -2.459 1.00 0.00 O ATOM 507 CB ILE A 41 -0.878 -19.160 0.061 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.292 -18.983 1.524 1.00 0.00 C ATOM 509 CG2 ILE A 41 -2.092 -19.500 -0.793 1.00 0.00 C ATOM 510 CD1 ILE A 41 -2.019 -17.684 1.792 1.00 0.00 C ATOM 0 H ILE A 41 1.620 -19.267 1.115 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.276 -21.233 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.454 -18.220 -0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.932 -19.815 1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.403 -19.029 2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.843 -18.718 -0.685 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.792 -19.574 -1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.511 -20.452 -0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.282 -17.626 2.848 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.373 -16.845 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.926 -17.644 1.189 1.00 0.00 H new TER 522 ILE A 41