USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=2 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 Set 1.1: A 33 LYS NZ :NH3+ 140:sc= -16.7! (180deg=-20.5!) USER MOD Set 1.2: A 34 ASN : amide:sc= -2.49! C(o=-19!,f=-20!) USER MOD Single : A 13 HIS : no HD1:sc= -0.312 X(o=-0.31,f=-0.72) USER MOD Single : A 26 GLN : amide:sc= -5.47! C(o=-5.5!,f=-13!) USER MOD Single : A 29 GLN : amide:sc= -0.0235 K(o=-0.024,f=-1.1) USER MOD Single : A 32 HIS : no HD1:sc= -1.6! X(o=-1.6!,f=-1.4) USER MOD Single : A 36 LYS NZ :NH3+ -167:sc=-0.00199 (180deg=-0.0755) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -6.814 19.375 -5.892 1.00 0.00 N HETATM 2 CA DPN A 12 -5.973 20.130 -4.914 1.00 0.00 C HETATM 3 C DPN A 12 -5.087 19.186 -4.101 1.00 0.00 C HETATM 4 O DPN A 12 -5.269 17.968 -4.135 1.00 0.00 O HETATM 5 CB DPN A 12 -6.893 20.929 -3.979 1.00 0.00 C HETATM 6 CG DPN A 12 -7.971 21.698 -4.695 1.00 0.00 C HETATM 7 CD1 DPN A 12 -9.296 21.300 -4.609 1.00 0.00 C HETATM 8 CD2 DPN A 12 -7.660 22.814 -5.455 1.00 0.00 C HETATM 9 CE1 DPN A 12 -10.289 21.998 -5.268 1.00 0.00 C HETATM 10 CE2 DPN A 12 -8.649 23.519 -6.115 1.00 0.00 C HETATM 11 CZ DPN A 12 -9.965 23.110 -6.021 1.00 0.00 C HETATM 0 HZ DPN A 12 -10.747 23.664 -6.540 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -8.391 24.396 -6.709 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -11.327 21.672 -5.194 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -6.623 23.140 -5.533 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -9.558 20.425 -4.014 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -7.359 20.244 -3.271 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -6.288 21.625 -3.398 1.00 0.00 H new HETATM 0 HA DPN A 12 -5.318 20.808 -5.461 1.00 0.00 H new HETATM 0 H2 DPN A 12 -7.457 19.876 -6.505 1.00 0.00 H new HETATM 0 H DPN A 12 -6.745 18.359 -5.946 1.00 0.00 H new ATOM 23 N HIS A 13 -4.130 19.761 -3.372 1.00 0.00 N ATOM 24 CA HIS A 13 -3.211 18.980 -2.544 1.00 0.00 C ATOM 25 C HIS A 13 -3.928 18.333 -1.367 1.00 0.00 C ATOM 26 O HIS A 13 -5.134 18.507 -1.172 1.00 0.00 O ATOM 27 CB HIS A 13 -2.061 19.851 -2.022 1.00 0.00 C ATOM 28 CG HIS A 13 -2.477 21.217 -1.572 1.00 0.00 C ATOM 29 ND1 HIS A 13 -3.521 21.434 -0.700 1.00 0.00 N ATOM 30 CD2 HIS A 13 -1.984 22.438 -1.876 1.00 0.00 C ATOM 31 CE1 HIS A 13 -3.653 22.730 -0.487 1.00 0.00 C ATOM 32 NE2 HIS A 13 -2.731 23.363 -1.188 1.00 0.00 N ATOM 0 H HIS A 13 -3.971 20.768 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 13 -2.805 18.194 -3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.581 19.337 -1.189 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -1.312 19.953 -2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.156 22.648 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.390 23.194 0.152 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.595 24.374 -1.215 1.00 0.00 H new ATOM 41 N LEU A 14 -3.157 17.584 -0.597 1.00 0.00 N ATOM 42 CA LEU A 14 -3.654 16.871 0.581 1.00 0.00 C ATOM 43 C LEU A 14 -4.555 15.706 0.170 1.00 0.00 C ATOM 44 O LEU A 14 -4.226 14.546 0.418 1.00 0.00 O ATOM 45 CB LEU A 14 -4.399 17.830 1.515 1.00 0.00 C ATOM 46 CG LEU A 14 -3.520 18.866 2.220 1.00 0.00 C ATOM 47 CD1 LEU A 14 -4.354 20.053 2.671 1.00 0.00 C ATOM 48 CD2 LEU A 14 -2.805 18.240 3.405 1.00 0.00 C ATOM 0 H LEU A 14 -2.161 17.449 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.799 16.463 1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.161 18.355 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.920 17.243 2.272 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.770 19.219 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.713 20.779 3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.823 20.518 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.125 19.714 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.185 18.991 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.540 17.859 4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.176 17.420 3.059 1.00 0.00 H new ATOM 60 N LEU A 15 -5.678 16.016 -0.480 1.00 0.00 N ATOM 61 CA LEU A 15 -6.609 14.986 -0.945 1.00 0.00 C ATOM 62 C LEU A 15 -5.881 13.980 -1.839 1.00 0.00 C ATOM 63 O LEU A 15 -5.980 12.767 -1.640 1.00 0.00 O ATOM 64 CB LEU A 15 -7.772 15.627 -1.711 1.00 0.00 C ATOM 65 CG LEU A 15 -8.709 16.493 -0.866 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.327 17.592 -1.713 1.00 0.00 C ATOM 67 CD2 LEU A 15 -9.795 15.640 -0.231 1.00 0.00 C ATOM 0 H LEU A 15 -5.965 16.971 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.009 14.461 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.363 16.239 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.358 14.836 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.124 16.956 -0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.990 18.198 -1.096 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.538 18.222 -2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.897 17.146 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.452 16.272 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.376 15.149 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.337 14.886 0.409 1.00 0.00 H new ATOM 79 N ARG A 16 -5.133 14.498 -2.812 1.00 0.00 N ATOM 80 CA ARG A 16 -4.367 13.654 -3.726 1.00 0.00 C ATOM 81 C ARG A 16 -3.262 12.907 -2.983 1.00 0.00 C ATOM 82 O ARG A 16 -2.987 11.743 -3.271 1.00 0.00 O ATOM 83 CB ARG A 16 -3.769 14.493 -4.858 1.00 0.00 C ATOM 84 CG ARG A 16 -2.824 15.590 -4.384 1.00 0.00 C ATOM 85 CD ARG A 16 -1.777 15.928 -5.434 1.00 0.00 C ATOM 86 NE ARG A 16 -2.353 16.025 -6.779 1.00 0.00 N ATOM 87 CZ ARG A 16 -1.758 16.616 -7.809 1.00 0.00 C ATOM 88 NH1 ARG A 16 -0.559 17.151 -7.674 1.00 0.00 N ATOM 89 NH2 ARG A 16 -2.362 16.663 -8.977 1.00 0.00 N ATOM 0 H ARG A 16 -5.041 15.499 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.048 12.919 -4.156 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.231 13.834 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.580 14.947 -5.427 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.398 16.485 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.329 15.272 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.298 16.873 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.999 15.165 -5.428 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.272 15.611 -6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.082 17.113 -6.773 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.110 17.603 -8.470 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.286 16.246 -9.091 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.906 17.117 -9.769 1.00 0.00 H new ATOM 103 N GLU A 17 -2.646 13.581 -2.017 1.00 0.00 N ATOM 104 CA GLU A 17 -1.592 13.001 -1.222 1.00 0.00 C ATOM 105 C GLU A 17 -2.132 11.868 -0.350 1.00 0.00 C ATOM 106 O GLU A 17 -1.458 10.861 -0.130 1.00 0.00 O ATOM 107 CB GLU A 17 -0.991 14.105 -0.364 1.00 0.00 C ATOM 108 CG GLU A 17 0.215 14.792 -0.993 1.00 0.00 C ATOM 109 CD GLU A 17 -0.175 15.956 -1.885 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.764 16.932 -1.371 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.100 15.890 -3.100 1.00 0.00 O ATOM 0 H GLU A 17 -2.870 14.545 -1.770 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.827 12.572 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.758 14.853 -0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.696 13.684 0.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.877 15.150 -0.204 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.779 14.065 -1.577 1.00 0.00 H new ATOM 118 N VAL A 18 -3.360 12.042 0.134 1.00 0.00 N ATOM 119 CA VAL A 18 -4.005 11.039 0.975 1.00 0.00 C ATOM 120 C VAL A 18 -4.438 9.826 0.151 1.00 0.00 C ATOM 121 O VAL A 18 -4.225 8.682 0.562 1.00 0.00 O ATOM 122 CB VAL A 18 -5.209 11.638 1.751 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.546 11.227 1.145 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.147 11.240 3.218 1.00 0.00 C ATOM 0 H VAL A 18 -3.928 12.870 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.270 10.706 1.708 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.137 12.723 1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.358 11.670 1.721 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.601 11.576 0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.636 10.141 1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.998 11.668 3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.177 10.154 3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.222 11.613 3.657 1.00 0.00 H new ATOM 134 N LEU A 19 -5.023 10.073 -1.025 1.00 0.00 N ATOM 135 CA LEU A 19 -5.449 8.974 -1.890 1.00 0.00 C ATOM 136 C LEU A 19 -4.241 8.205 -2.418 1.00 0.00 C ATOM 137 O LEU A 19 -4.337 7.008 -2.707 1.00 0.00 O ATOM 138 CB LEU A 19 -6.329 9.473 -3.044 1.00 0.00 C ATOM 139 CG LEU A 19 -5.657 10.444 -4.009 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.754 9.707 -4.985 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.703 11.247 -4.760 1.00 0.00 C ATOM 0 H LEU A 19 -5.209 11.006 -1.393 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.053 8.294 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.680 8.610 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.210 9.958 -2.623 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.039 11.128 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.288 10.423 -5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.981 9.173 -4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.345 8.996 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.210 11.936 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.345 10.571 -5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.307 11.812 -4.050 1.00 0.00 H new ATOM 153 N GLU A 20 -3.098 8.887 -2.504 1.00 0.00 N ATOM 154 CA GLU A 20 -1.865 8.258 -2.949 1.00 0.00 C ATOM 155 C GLU A 20 -1.180 7.579 -1.766 1.00 0.00 C ATOM 156 O GLU A 20 -0.443 6.612 -1.939 1.00 0.00 O ATOM 157 CB GLU A 20 -0.932 9.281 -3.599 1.00 0.00 C ATOM 158 CG GLU A 20 -0.557 8.934 -5.036 1.00 0.00 C ATOM 159 CD GLU A 20 0.936 8.767 -5.232 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.432 7.634 -5.068 1.00 0.00 O ATOM 161 OE2 GLU A 20 1.605 9.771 -5.557 1.00 0.00 O ATOM 0 H GLU A 20 -3.006 9.876 -2.270 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.106 7.506 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.411 10.260 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.023 9.362 -3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.062 8.012 -5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.920 9.718 -5.700 1.00 0.00 H new HETATM 168 N NLE A 21 -1.467 8.069 -0.554 1.00 0.00 N HETATM 169 CA NLE A 21 -0.914 7.483 0.664 1.00 0.00 C HETATM 170 C NLE A 21 -1.574 6.133 0.919 1.00 0.00 C HETATM 171 O NLE A 21 -0.913 5.163 1.282 1.00 0.00 O HETATM 172 CB NLE A 21 -1.123 8.412 1.863 1.00 0.00 C HETATM 173 CG NLE A 21 -0.004 8.339 2.892 1.00 0.00 C HETATM 174 CD NLE A 21 1.324 8.812 2.317 1.00 0.00 C HETATM 175 CE NLE A 21 1.226 10.111 1.552 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.264 8.950 3.756 1.00 0.00 H new HETATM 0 HG2 NLE A 21 0.098 7.313 3.246 1.00 0.00 H new HETATM 0 HE3 NLE A 21 0.536 9.990 0.717 1.00 0.00 H new HETATM 0 HE2 NLE A 21 0.861 10.896 2.214 1.00 0.00 H new HETATM 0 HE1 NLE A 21 2.210 10.385 1.172 1.00 0.00 H new HETATM 0 HD3 NLE A 21 2.040 8.933 3.130 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.719 8.040 1.656 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.211 9.438 1.506 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.067 8.161 2.347 1.00 0.00 H new HETATM 0 HA NLE A 21 0.159 7.345 0.532 1.00 0.00 H new ATOM 187 N ALA A 22 -2.886 6.068 0.674 1.00 0.00 N ATOM 188 CA ALA A 22 -3.626 4.822 0.830 1.00 0.00 C ATOM 189 C ALA A 22 -3.187 3.834 -0.250 1.00 0.00 C ATOM 190 O ALA A 22 -3.241 2.617 -0.056 1.00 0.00 O ATOM 191 CB ALA A 22 -5.125 5.075 0.760 1.00 0.00 C ATOM 0 H ALA A 22 -3.451 6.861 0.369 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.410 4.395 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.659 4.132 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.416 5.760 1.557 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.375 5.515 -0.206 1.00 0.00 H new ATOM 197 N ARG A 23 -2.726 4.381 -1.379 1.00 0.00 N ATOM 198 CA ARG A 23 -2.238 3.581 -2.489 1.00 0.00 C ATOM 199 C ARG A 23 -0.764 3.248 -2.281 1.00 0.00 C ATOM 200 O ARG A 23 -0.072 3.936 -1.528 1.00 0.00 O ATOM 201 CB ARG A 23 -2.418 4.352 -3.791 1.00 0.00 C ATOM 202 CG ARG A 23 -2.909 3.493 -4.942 1.00 0.00 C ATOM 203 CD ARG A 23 -4.416 3.322 -4.880 1.00 0.00 C ATOM 204 NE ARG A 23 -5.094 4.618 -4.815 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.588 5.262 -5.867 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.504 4.742 -7.078 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.157 6.438 -5.703 1.00 0.00 N ATOM 0 H ARG A 23 -2.684 5.387 -1.542 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.806 2.652 -2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.126 5.165 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.467 4.808 -4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.629 3.952 -5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.426 2.517 -4.906 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.759 2.773 -5.757 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.681 2.726 -4.007 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.194 5.057 -3.900 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.056 3.836 -7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.887 5.247 -7.877 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.217 6.850 -4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.538 6.937 -6.507 1.00 0.00 H new ATOM 221 N ALA A 24 -0.283 2.193 -2.933 1.00 0.00 N ATOM 222 CA ALA A 24 1.115 1.779 -2.795 1.00 0.00 C ATOM 223 C ALA A 24 1.415 1.301 -1.370 1.00 0.00 C ATOM 224 O ALA A 24 1.816 0.155 -1.168 1.00 0.00 O ATOM 225 CB ALA A 24 2.047 2.922 -3.194 1.00 0.00 C ATOM 0 H ALA A 24 -0.836 1.609 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 24 1.289 0.938 -3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.083 2.601 -3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.859 3.200 -4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.865 3.782 -2.549 1.00 0.00 H new ATOM 231 N GLU A 25 1.206 2.182 -0.391 1.00 0.00 N ATOM 232 CA GLU A 25 1.442 1.865 1.018 1.00 0.00 C ATOM 233 C GLU A 25 0.695 0.599 1.444 1.00 0.00 C ATOM 234 O GLU A 25 1.286 -0.294 2.052 1.00 0.00 O ATOM 235 CB GLU A 25 1.023 3.046 1.901 1.00 0.00 C ATOM 236 CG GLU A 25 1.905 3.240 3.127 1.00 0.00 C ATOM 237 CD GLU A 25 1.936 4.678 3.613 1.00 0.00 C ATOM 238 OE1 GLU A 25 0.864 5.208 3.974 1.00 0.00 O ATOM 239 OE2 GLU A 25 3.035 5.271 3.638 1.00 0.00 O ATOM 0 H GLU A 25 0.870 3.132 -0.551 1.00 0.00 H new ATOM 0 HA GLU A 25 2.509 1.680 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.041 3.958 1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.007 2.897 2.226 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.546 2.598 3.931 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.920 2.920 2.892 1.00 0.00 H new ATOM 246 N GLN A 26 -0.598 0.512 1.112 1.00 0.00 N ATOM 247 CA GLN A 26 -1.397 -0.660 1.463 1.00 0.00 C ATOM 248 C GLN A 26 -0.851 -1.933 0.799 1.00 0.00 C ATOM 249 O GLN A 26 -1.144 -3.045 1.241 1.00 0.00 O ATOM 250 CB GLN A 26 -2.866 -0.420 1.089 1.00 0.00 C ATOM 251 CG GLN A 26 -3.262 -0.895 -0.305 1.00 0.00 C ATOM 252 CD GLN A 26 -2.323 -0.432 -1.404 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.743 0.645 -1.336 1.00 0.00 O ATOM 254 NE2 GLN A 26 -2.166 -1.252 -2.431 1.00 0.00 N ATOM 0 H GLN A 26 -1.108 1.235 0.604 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.332 -0.813 2.540 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.498 -0.922 1.821 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.075 0.647 1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.301 -1.984 -0.309 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.268 -0.539 -0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.665 -2.141 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.546 -0.995 -3.199 1.00 0.00 H new ATOM 263 N LEU A 27 -0.045 -1.763 -0.253 1.00 0.00 N ATOM 264 CA LEU A 27 0.552 -2.890 -0.957 1.00 0.00 C ATOM 265 C LEU A 27 1.984 -3.104 -0.493 1.00 0.00 C ATOM 266 O LEU A 27 2.349 -4.207 -0.097 1.00 0.00 O ATOM 267 CB LEU A 27 0.504 -2.662 -2.473 1.00 0.00 C ATOM 268 CG LEU A 27 1.353 -3.620 -3.308 1.00 0.00 C ATOM 269 CD1 LEU A 27 0.722 -4.999 -3.336 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.524 -3.084 -4.721 1.00 0.00 C ATOM 0 H LEU A 27 0.207 -0.851 -0.633 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.023 -3.787 -0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.532 -2.741 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.828 -1.642 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 27 2.338 -3.700 -2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.339 -5.669 -3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.647 -5.386 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.274 -4.935 -3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.131 -3.778 -5.302 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.546 -2.976 -5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.018 -2.113 -4.685 1.00 0.00 H new ATOM 282 N ALA A 28 2.785 -2.044 -0.519 1.00 0.00 N ATOM 283 CA ALA A 28 4.171 -2.132 -0.072 1.00 0.00 C ATOM 284 C ALA A 28 4.246 -2.719 1.338 1.00 0.00 C ATOM 285 O ALA A 28 5.166 -3.478 1.656 1.00 0.00 O ATOM 286 CB ALA A 28 4.831 -0.760 -0.123 1.00 0.00 C ATOM 0 H ALA A 28 2.501 -1.119 -0.843 1.00 0.00 H new ATOM 0 HA ALA A 28 4.711 -2.798 -0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.865 -0.841 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.810 -0.384 -1.146 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.291 -0.072 0.527 1.00 0.00 H new ATOM 292 N GLN A 29 3.261 -2.382 2.176 1.00 0.00 N ATOM 293 CA GLN A 29 3.211 -2.892 3.546 1.00 0.00 C ATOM 294 C GLN A 29 2.711 -4.338 3.577 1.00 0.00 C ATOM 295 O GLN A 29 3.249 -5.169 4.309 1.00 0.00 O ATOM 296 CB GLN A 29 2.319 -2.001 4.412 1.00 0.00 C ATOM 297 CG GLN A 29 2.799 -0.558 4.487 1.00 0.00 C ATOM 298 CD GLN A 29 4.092 -0.398 5.264 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.546 -1.317 5.944 1.00 0.00 O ATOM 300 NE2 GLN A 29 4.696 0.777 5.166 1.00 0.00 N ATOM 0 H GLN A 29 2.491 -1.760 1.929 1.00 0.00 H new ATOM 0 HA GLN A 29 4.223 -2.876 3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.304 -2.019 4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.274 -2.414 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 29 2.941 -0.176 3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.025 0.052 4.953 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.287 1.514 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.570 0.944 5.665 1.00 0.00 H new ATOM 309 N GLU A 30 1.692 -4.638 2.768 1.00 0.00 N ATOM 310 CA GLU A 30 1.139 -5.991 2.702 1.00 0.00 C ATOM 311 C GLU A 30 2.045 -6.913 1.899 1.00 0.00 C ATOM 312 O GLU A 30 2.183 -8.081 2.240 1.00 0.00 O ATOM 313 CB GLU A 30 -0.274 -5.982 2.103 1.00 0.00 C ATOM 314 CG GLU A 30 -0.832 -7.381 1.856 1.00 0.00 C ATOM 315 CD GLU A 30 -1.474 -8.008 3.081 1.00 0.00 C ATOM 316 OE1 GLU A 30 -1.453 -7.441 4.175 1.00 0.00 O ATOM 0 H GLU A 30 1.235 -3.965 2.152 1.00 0.00 H new ATOM 0 HA GLU A 30 1.077 -6.370 3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.943 -5.445 2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.259 -5.433 1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.570 -7.332 1.055 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.026 -8.028 1.508 1.00 0.00 H new ATOM 323 N ALA A 31 2.675 -6.395 0.847 1.00 0.00 N ATOM 324 CA ALA A 31 3.577 -7.199 0.030 1.00 0.00 C ATOM 325 C ALA A 31 4.687 -7.783 0.895 1.00 0.00 C ATOM 326 O ALA A 31 4.998 -8.971 0.800 1.00 0.00 O ATOM 327 CB ALA A 31 4.146 -6.368 -1.112 1.00 0.00 C ATOM 0 H ALA A 31 2.577 -5.426 0.542 1.00 0.00 H new ATOM 0 HA ALA A 31 3.017 -8.025 -0.408 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.817 -6.984 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.331 -6.004 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.698 -5.520 -0.705 1.00 0.00 H new ATOM 333 N HIS A 32 5.246 -6.947 1.769 1.00 0.00 N ATOM 334 CA HIS A 32 6.294 -7.384 2.693 1.00 0.00 C ATOM 335 C HIS A 32 5.784 -8.551 3.554 1.00 0.00 C ATOM 336 O HIS A 32 6.563 -9.385 4.016 1.00 0.00 O ATOM 337 CB HIS A 32 6.743 -6.198 3.568 1.00 0.00 C ATOM 338 CG HIS A 32 7.250 -6.573 4.929 1.00 0.00 C ATOM 339 ND1 HIS A 32 8.567 -6.425 5.309 1.00 0.00 N ATOM 340 CD2 HIS A 32 6.604 -7.073 6.008 1.00 0.00 C ATOM 341 CE1 HIS A 32 8.709 -6.817 6.563 1.00 0.00 C ATOM 342 NE2 HIS A 32 7.531 -7.215 7.012 1.00 0.00 N ATOM 0 H HIS A 32 4.991 -5.963 1.857 1.00 0.00 H new ATOM 0 HA HIS A 32 7.156 -7.736 2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.527 -5.653 3.042 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.903 -5.513 3.685 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.553 -7.316 6.069 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.631 -6.813 7.126 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.342 -7.569 7.950 1.00 0.00 H new ATOM 351 N LYS A 33 4.463 -8.604 3.741 1.00 0.00 N ATOM 352 CA LYS A 33 3.817 -9.660 4.516 1.00 0.00 C ATOM 353 C LYS A 33 3.360 -10.779 3.585 1.00 0.00 C ATOM 354 O LYS A 33 3.655 -11.953 3.812 1.00 0.00 O ATOM 355 CB LYS A 33 2.631 -9.067 5.291 1.00 0.00 C ATOM 356 CG LYS A 33 1.545 -10.062 5.669 1.00 0.00 C ATOM 357 CD LYS A 33 0.191 -9.592 5.162 1.00 0.00 C ATOM 358 CE LYS A 33 -0.413 -10.567 4.172 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.446 -10.001 2.832 1.00 0.00 N ATOM 0 H LYS A 33 3.814 -7.916 3.359 1.00 0.00 H new ATOM 0 HA LYS A 33 4.524 -10.082 5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.008 -8.601 6.201 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.184 -8.275 4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.778 -11.040 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.513 -10.180 6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.488 -9.464 6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.300 -8.616 4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.167 -11.490 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.424 -10.828 4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.196 -10.735 2.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.402 -9.644 2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.236 -9.219 2.769 1.00 0.00 H new ATOM 371 N ASN A 34 2.652 -10.399 2.524 1.00 0.00 N ATOM 372 CA ASN A 34 2.166 -11.355 1.538 1.00 0.00 C ATOM 373 C ASN A 34 3.311 -12.209 1.007 1.00 0.00 C ATOM 374 O ASN A 34 3.185 -13.428 0.917 1.00 0.00 O ATOM 375 CB ASN A 34 1.467 -10.630 0.379 1.00 0.00 C ATOM 376 CG ASN A 34 0.100 -11.205 0.053 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.840 -10.465 -0.223 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.021 -12.525 0.074 1.00 0.00 N ATOM 0 H ASN A 34 2.402 -9.430 2.326 1.00 0.00 H new ATOM 0 HA ASN A 34 1.443 -12.007 2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.360 -9.575 0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.098 -10.684 -0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.918 -12.958 -0.144 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.783 -13.107 0.308 1.00 0.00 H new ATOM 385 N ARG A 35 4.433 -11.567 0.673 1.00 0.00 N ATOM 386 CA ARG A 35 5.601 -12.283 0.169 1.00 0.00 C ATOM 387 C ARG A 35 6.086 -13.333 1.171 1.00 0.00 C ATOM 388 O ARG A 35 6.655 -14.349 0.777 1.00 0.00 O ATOM 389 CB ARG A 35 6.725 -11.299 -0.149 1.00 0.00 C ATOM 390 CG ARG A 35 6.397 -10.375 -1.307 1.00 0.00 C ATOM 391 CD ARG A 35 6.887 -10.944 -2.629 1.00 0.00 C ATOM 392 NE ARG A 35 5.788 -11.517 -3.417 1.00 0.00 N ATOM 393 CZ ARG A 35 5.057 -10.833 -4.292 1.00 0.00 C ATOM 394 NH1 ARG A 35 5.270 -9.545 -4.488 1.00 0.00 N ATOM 395 NH2 ARG A 35 4.102 -11.441 -4.968 1.00 0.00 N ATOM 0 H ARG A 35 4.555 -10.557 0.743 1.00 0.00 H new ATOM 0 HA ARG A 35 5.309 -12.801 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.937 -10.700 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.632 -11.856 -0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.319 -10.218 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.854 -9.400 -1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.375 -10.158 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.637 -11.712 -2.439 1.00 0.00 H new ATOM 0 HE ARG A 35 5.571 -12.505 -3.284 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.002 -9.064 -3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.703 -9.031 -5.162 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.925 -12.434 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.540 -10.918 -5.640 1.00 0.00 H new ATOM 409 N LYS A 36 5.840 -13.098 2.463 1.00 0.00 N ATOM 410 CA LYS A 36 6.239 -14.043 3.497 1.00 0.00 C ATOM 411 C LYS A 36 5.324 -15.253 3.469 1.00 0.00 C ATOM 412 O LYS A 36 5.778 -16.391 3.340 1.00 0.00 O ATOM 413 CB LYS A 36 6.198 -13.381 4.875 1.00 0.00 C ATOM 414 CG LYS A 36 7.106 -12.175 5.008 1.00 0.00 C ATOM 415 CD LYS A 36 6.790 -11.382 6.266 1.00 0.00 C ATOM 416 CE LYS A 36 7.944 -10.480 6.662 1.00 0.00 C ATOM 417 NZ LYS A 36 9.072 -11.254 7.257 1.00 0.00 N ATOM 0 H LYS A 36 5.368 -12.264 2.812 1.00 0.00 H new ATOM 0 HA LYS A 36 7.262 -14.365 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.174 -13.077 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.477 -14.117 5.629 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.146 -12.501 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.993 -11.534 4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.896 -10.780 6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.567 -12.068 7.083 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.298 -9.937 5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.595 -9.737 7.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.740 -10.600 7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.701 -11.919 7.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.562 -11.784 6.508 1.00 0.00 H new ATOM 431 N LEU A 37 4.024 -14.996 3.557 1.00 0.00 N ATOM 432 CA LEU A 37 3.038 -16.066 3.508 1.00 0.00 C ATOM 433 C LEU A 37 2.996 -16.697 2.111 1.00 0.00 C ATOM 434 O LEU A 37 2.437 -17.777 1.931 1.00 0.00 O ATOM 435 CB LEU A 37 1.654 -15.535 3.900 1.00 0.00 C ATOM 436 CG LEU A 37 1.596 -14.816 5.250 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.583 -13.684 5.212 1.00 0.00 C ATOM 438 CD2 LEU A 37 1.256 -15.795 6.362 1.00 0.00 C ATOM 0 H LEU A 37 3.631 -14.061 3.662 1.00 0.00 H new ATOM 0 HA LEU A 37 3.329 -16.836 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.312 -14.849 3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.953 -16.370 3.919 1.00 0.00 H new ATOM 0 HG LEU A 37 2.579 -14.391 5.452 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.557 -13.186 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.868 -12.966 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.404 -14.087 4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.219 -15.266 7.314 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.286 -16.250 6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.019 -16.572 6.408 1.00 0.00 H new HETATM 450 N NLE A 38 3.608 -16.027 1.127 1.00 0.00 N HETATM 451 CA NLE A 38 3.647 -16.539 -0.243 1.00 0.00 C HETATM 452 C NLE A 38 4.447 -17.837 -0.325 1.00 0.00 C HETATM 453 O NLE A 38 4.147 -18.704 -1.147 1.00 0.00 O HETATM 454 CB NLE A 38 4.235 -15.493 -1.193 1.00 0.00 C HETATM 455 CG NLE A 38 3.340 -15.176 -2.381 1.00 0.00 C HETATM 456 CD NLE A 38 2.181 -14.277 -1.984 1.00 0.00 C HETATM 457 CE NLE A 38 2.359 -12.842 -2.415 1.00 0.00 C HETATM 0 HG3 NLE A 38 3.927 -14.691 -3.160 1.00 0.00 H new HETATM 0 HG2 NLE A 38 2.954 -16.103 -2.804 1.00 0.00 H new HETATM 0 HE3 NLE A 38 3.260 -12.434 -1.958 1.00 0.00 H new HETATM 0 HE2 NLE A 38 2.450 -12.797 -3.500 1.00 0.00 H new HETATM 0 HE1 NLE A 38 1.495 -12.257 -2.099 1.00 0.00 H new HETATM 0 HD3 NLE A 38 1.262 -14.668 -2.420 1.00 0.00 H new HETATM 0 HD2 NLE A 38 2.059 -14.311 -0.901 1.00 0.00 H new HETATM 0 HB3 NLE A 38 4.424 -14.575 -0.637 1.00 0.00 H new HETATM 0 HB2 NLE A 38 5.198 -15.848 -1.559 1.00 0.00 H new HETATM 0 HA NLE A 38 2.622 -16.752 -0.548 1.00 0.00 H new ATOM 469 N GLU A 39 5.442 -17.980 0.550 1.00 0.00 N ATOM 470 CA GLU A 39 6.255 -19.193 0.585 1.00 0.00 C ATOM 471 C GLU A 39 5.410 -20.354 1.097 1.00 0.00 C ATOM 472 O GLU A 39 5.545 -21.491 0.643 1.00 0.00 O ATOM 473 CB GLU A 39 7.486 -18.993 1.463 1.00 0.00 C ATOM 474 CG GLU A 39 8.753 -18.712 0.670 1.00 0.00 C ATOM 475 CD GLU A 39 9.984 -18.625 1.546 1.00 0.00 C ATOM 476 OE1 GLU A 39 10.117 -17.627 2.285 1.00 0.00 O ATOM 477 OE2 GLU A 39 10.815 -19.555 1.493 1.00 0.00 O ATOM 0 H GLU A 39 5.703 -17.275 1.240 1.00 0.00 H new ATOM 0 HA GLU A 39 6.600 -19.420 -0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.304 -18.165 2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.637 -19.884 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.895 -19.499 -0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.634 -17.776 0.123 1.00 0.00 H new ATOM 484 N ILE A 40 4.510 -20.037 2.027 1.00 0.00 N ATOM 485 CA ILE A 40 3.598 -21.024 2.594 1.00 0.00 C ATOM 486 C ILE A 40 2.403 -21.230 1.662 1.00 0.00 C ATOM 487 O ILE A 40 1.903 -22.345 1.513 1.00 0.00 O ATOM 488 CB ILE A 40 3.094 -20.593 3.991 1.00 0.00 C ATOM 489 CG1 ILE A 40 4.272 -20.253 4.907 1.00 0.00 C ATOM 490 CG2 ILE A 40 2.242 -21.690 4.612 1.00 0.00 C ATOM 491 CD1 ILE A 40 4.195 -18.863 5.502 1.00 0.00 C ATOM 0 H ILE A 40 4.394 -19.097 2.405 1.00 0.00 H new ATOM 0 HA ILE A 40 4.147 -21.959 2.702 1.00 0.00 H new ATOM 0 HB ILE A 40 2.479 -19.701 3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.316 -20.983 5.715 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.200 -20.347 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.896 -21.370 5.595 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.383 -21.890 3.972 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.836 -22.598 4.715 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.062 -18.692 6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.182 -18.124 4.701 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.285 -18.771 6.095 1.00 0.00 H new ATOM 503 N ILE A 41 1.962 -20.141 1.032 1.00 0.00 N ATOM 504 CA ILE A 41 0.837 -20.180 0.101 1.00 0.00 C ATOM 505 C ILE A 41 1.330 -20.104 -1.343 1.00 0.00 C ATOM 506 O ILE A 41 0.736 -20.695 -2.245 1.00 0.00 O ATOM 507 CB ILE A 41 -0.151 -19.020 0.360 1.00 0.00 C ATOM 508 CG1 ILE A 41 -0.582 -18.994 1.829 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.370 -19.143 -0.544 1.00 0.00 C ATOM 510 CD1 ILE A 41 -0.954 -17.614 2.322 1.00 0.00 C ATOM 0 H ILE A 41 2.371 -19.215 1.152 1.00 0.00 H new ATOM 0 HA ILE A 41 0.319 -21.125 0.261 1.00 0.00 H new ATOM 0 HB ILE A 41 0.358 -18.084 0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.434 -19.661 1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.228 -19.385 2.444 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.054 -18.317 -0.347 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.054 -19.112 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.876 -20.088 -0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.249 -17.669 3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.097 -16.948 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.785 -17.228 1.731 1.00 0.00 H new TER 522 ILE A 41