USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 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= -0.195 K(o=-0.19,f=-0.75) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.23 F(o=-2.7!,f=-1.2) USER MOD Single : A 29 GLN : amide:sc= 0.977 K(o=0.98,f=-2.6!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -2.57! C(o=-3.4!,f=-2.6!) USER MOD Single : A 33 LYS NZ :NH3+ 137:sc= -16! (180deg=-19.2!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0907 F(o=-0.89,f=-0.091) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -7.410 20.003 -6.697 1.00 0.00 N HETATM 2 CA DPN A 12 -7.190 20.310 -5.253 1.00 0.00 C HETATM 3 C DPN A 12 -6.104 19.416 -4.661 1.00 0.00 C HETATM 4 O DPN A 12 -5.685 18.444 -5.288 1.00 0.00 O HETATM 5 CB DPN A 12 -8.510 20.114 -4.493 1.00 0.00 C HETATM 6 CG DPN A 12 -9.694 20.760 -5.158 1.00 0.00 C HETATM 7 CD1 DPN A 12 -10.659 19.986 -5.783 1.00 0.00 C HETATM 8 CD2 DPN A 12 -9.839 22.138 -5.161 1.00 0.00 C HETATM 9 CE1 DPN A 12 -11.745 20.576 -6.400 1.00 0.00 C HETATM 10 CE2 DPN A 12 -10.925 22.732 -5.775 1.00 0.00 C HETATM 11 CZ DPN A 12 -11.879 21.950 -6.396 1.00 0.00 C HETATM 0 HZ DPN A 12 -12.736 22.417 -6.882 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -11.029 23.817 -5.769 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -12.496 19.957 -6.890 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -9.088 22.760 -4.674 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -10.560 18.901 -5.788 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.702 19.046 -4.387 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -8.403 20.520 -3.487 1.00 0.00 H new HETATM 0 HA DPN A 12 -6.858 21.344 -5.158 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.109 20.523 -7.228 1.00 0.00 H new HETATM 0 H DPN A 12 -6.862 19.273 -7.153 1.00 0.00 H new ATOM 23 N HIS A 13 -5.653 19.754 -3.456 1.00 0.00 N ATOM 24 CA HIS A 13 -4.612 18.986 -2.771 1.00 0.00 C ATOM 25 C HIS A 13 -5.190 18.131 -1.652 1.00 0.00 C ATOM 26 O HIS A 13 -6.398 18.133 -1.399 1.00 0.00 O ATOM 27 CB HIS A 13 -3.545 19.921 -2.193 1.00 0.00 C ATOM 28 CG HIS A 13 -4.096 21.165 -1.564 1.00 0.00 C ATOM 29 ND1 HIS A 13 -4.998 21.141 -0.522 1.00 0.00 N ATOM 30 CD2 HIS A 13 -3.868 22.471 -1.833 1.00 0.00 C ATOM 31 CE1 HIS A 13 -5.302 22.378 -0.177 1.00 0.00 C ATOM 32 NE2 HIS A 13 -4.630 23.206 -0.956 1.00 0.00 N ATOM 0 H HIS A 13 -5.993 20.559 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.159 18.327 -3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.965 19.376 -1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.856 20.204 -2.989 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.210 22.863 -2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.985 22.665 0.609 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.670 24.224 -0.914 1.00 0.00 H new ATOM 41 N LEU A 14 -4.298 17.411 -0.988 1.00 0.00 N ATOM 42 CA LEU A 14 -4.648 16.534 0.134 1.00 0.00 C ATOM 43 C LEU A 14 -5.376 15.273 -0.332 1.00 0.00 C ATOM 44 O LEU A 14 -4.891 14.165 -0.116 1.00 0.00 O ATOM 45 CB LEU A 14 -5.494 17.288 1.165 1.00 0.00 C ATOM 46 CG LEU A 14 -4.736 18.332 1.986 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.695 19.372 2.539 1.00 0.00 C ATOM 48 CD2 LEU A 14 -3.968 17.666 3.115 1.00 0.00 C ATOM 0 H LEU A 14 -3.302 17.415 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.715 16.221 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.316 17.782 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.938 16.564 1.848 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.023 18.833 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.139 20.107 3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.205 19.871 1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.431 18.885 3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.435 18.424 3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.664 17.140 3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.253 16.956 2.699 1.00 0.00 H new ATOM 60 N LEU A 15 -6.539 15.439 -0.967 1.00 0.00 N ATOM 61 CA LEU A 15 -7.320 14.296 -1.453 1.00 0.00 C ATOM 62 C LEU A 15 -6.448 13.312 -2.240 1.00 0.00 C ATOM 63 O LEU A 15 -6.545 12.099 -2.048 1.00 0.00 O ATOM 64 CB LEU A 15 -8.519 14.773 -2.289 1.00 0.00 C ATOM 65 CG LEU A 15 -8.212 15.141 -3.742 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.442 14.945 -4.611 1.00 0.00 C ATOM 67 CD2 LEU A 15 -7.721 16.576 -3.839 1.00 0.00 C ATOM 0 H LEU A 15 -6.960 16.349 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.705 13.761 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.276 13.989 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.957 15.642 -1.798 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.423 14.481 -4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.206 15.211 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.755 13.902 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.249 15.581 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.508 16.818 -4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.489 17.250 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.813 16.691 -3.247 1.00 0.00 H new ATOM 79 N ARG A 16 -5.576 13.837 -3.101 1.00 0.00 N ATOM 80 CA ARG A 16 -4.676 12.989 -3.880 1.00 0.00 C ATOM 81 C ARG A 16 -3.526 12.492 -3.010 1.00 0.00 C ATOM 82 O ARG A 16 -3.141 11.328 -3.081 1.00 0.00 O ATOM 83 CB ARG A 16 -4.148 13.738 -5.112 1.00 0.00 C ATOM 84 CG ARG A 16 -3.100 14.796 -4.801 1.00 0.00 C ATOM 85 CD ARG A 16 -2.226 15.082 -6.008 1.00 0.00 C ATOM 86 NE ARG A 16 -1.189 14.060 -6.187 1.00 0.00 N ATOM 87 CZ ARG A 16 -0.046 14.261 -6.840 1.00 0.00 C ATOM 88 NH1 ARG A 16 0.198 15.420 -7.422 1.00 0.00 N ATOM 89 NH2 ARG A 16 0.855 13.302 -6.916 1.00 0.00 N ATOM 0 H ARG A 16 -5.474 14.837 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.238 12.124 -4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.722 13.015 -5.807 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.987 14.213 -5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.592 15.714 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.478 14.461 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.847 15.130 -6.903 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.757 16.059 -5.893 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.354 13.137 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.491 16.170 -7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.076 15.566 -7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.679 12.400 -6.473 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.729 13.462 -7.418 1.00 0.00 H new ATOM 103 N GLU A 17 -3.005 13.374 -2.167 1.00 0.00 N ATOM 104 CA GLU A 17 -1.927 13.044 -1.270 1.00 0.00 C ATOM 105 C GLU A 17 -2.345 11.953 -0.286 1.00 0.00 C ATOM 106 O GLU A 17 -1.558 11.067 0.052 1.00 0.00 O ATOM 107 CB GLU A 17 -1.530 14.316 -0.536 1.00 0.00 C ATOM 108 CG GLU A 17 -0.458 15.134 -1.245 1.00 0.00 C ATOM 109 CD GLU A 17 -1.037 16.184 -2.179 1.00 0.00 C ATOM 110 OE1 GLU A 17 -1.821 17.038 -1.708 1.00 0.00 O ATOM 111 OE2 GLU A 17 -0.711 16.151 -3.382 1.00 0.00 O ATOM 0 H GLU A 17 -3.326 14.339 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.079 12.653 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.416 14.937 -0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.172 14.052 0.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.170 15.624 -0.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.186 14.464 -1.814 1.00 0.00 H new ATOM 118 N VAL A 18 -3.595 12.023 0.161 1.00 0.00 N ATOM 119 CA VAL A 18 -4.129 11.043 1.100 1.00 0.00 C ATOM 120 C VAL A 18 -4.319 9.688 0.424 1.00 0.00 C ATOM 121 O VAL A 18 -3.917 8.654 0.966 1.00 0.00 O ATOM 122 CB VAL A 18 -5.455 11.532 1.743 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.680 10.905 1.088 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.453 11.254 3.236 1.00 0.00 C ATOM 0 H VAL A 18 -4.257 12.749 -0.112 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.400 10.925 1.901 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.516 12.608 1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.582 11.278 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.701 11.167 0.030 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.634 9.821 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.389 11.603 3.672 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.350 10.182 3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.618 11.777 3.702 1.00 0.00 H new ATOM 134 N LEU A 19 -4.901 9.692 -0.774 1.00 0.00 N ATOM 135 CA LEU A 19 -5.095 8.446 -1.509 1.00 0.00 C ATOM 136 C LEU A 19 -3.747 7.883 -1.950 1.00 0.00 C ATOM 137 O LEU A 19 -3.592 6.669 -2.106 1.00 0.00 O ATOM 138 CB LEU A 19 -6.032 8.634 -2.710 1.00 0.00 C ATOM 139 CG LEU A 19 -5.531 9.590 -3.789 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.559 8.891 -4.726 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.700 10.168 -4.572 1.00 0.00 C ATOM 0 H LEU A 19 -5.241 10.528 -1.249 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.573 7.731 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.210 7.660 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.993 8.996 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.002 10.407 -3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.217 9.594 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.704 8.527 -4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.059 8.051 -5.208 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.325 10.848 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.256 9.359 -5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.358 10.712 -3.895 1.00 0.00 H new ATOM 153 N GLU A 20 -2.765 8.770 -2.119 1.00 0.00 N ATOM 154 CA GLU A 20 -1.433 8.371 -2.499 1.00 0.00 C ATOM 155 C GLU A 20 -0.668 7.866 -1.279 1.00 0.00 C ATOM 156 O GLU A 20 0.208 7.013 -1.396 1.00 0.00 O ATOM 157 CB GLU A 20 -0.723 9.553 -3.139 1.00 0.00 C ATOM 158 CG GLU A 20 -0.741 9.506 -4.656 1.00 0.00 C ATOM 159 CD GLU A 20 -0.515 10.859 -5.289 1.00 0.00 C ATOM 160 OE1 GLU A 20 -1.469 11.665 -5.346 1.00 0.00 O ATOM 161 OE2 GLU A 20 0.617 11.118 -5.742 1.00 0.00 O ATOM 0 H GLU A 20 -2.882 9.776 -1.994 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.483 7.557 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.194 10.477 -2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.311 9.579 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.028 8.816 -5.002 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.699 9.109 -4.991 1.00 0.00 H new HETATM 168 N NLE A 21 -1.042 8.372 -0.098 1.00 0.00 N HETATM 169 CA NLE A 21 -0.424 7.941 1.153 1.00 0.00 C HETATM 170 C NLE A 21 -0.785 6.481 1.405 1.00 0.00 C HETATM 171 O NLE A 21 0.055 5.683 1.818 1.00 0.00 O HETATM 172 CB NLE A 21 -0.898 8.818 2.317 1.00 0.00 C HETATM 173 CG NLE A 21 -0.293 8.433 3.660 1.00 0.00 C HETATM 174 CD NLE A 21 -0.277 9.609 4.620 1.00 0.00 C HETATM 175 CE NLE A 21 -1.654 10.138 4.946 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.864 7.614 4.096 1.00 0.00 H new HETATM 0 HG2 NLE A 21 0.724 8.069 3.511 1.00 0.00 H new HETATM 0 HE3 NLE A 21 -2.142 10.471 4.030 1.00 0.00 H new HETATM 0 HE2 NLE A 21 -2.247 9.348 5.407 1.00 0.00 H new HETATM 0 HE1 NLE A 21 -1.567 10.977 5.637 1.00 0.00 H new HETATM 0 HD3 NLE A 21 0.216 9.307 5.544 1.00 0.00 H new HETATM 0 HD2 NLE A 21 0.320 10.413 4.188 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -0.650 9.857 2.102 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -1.984 8.757 2.387 1.00 0.00 H new HETATM 0 HA NLE A 21 0.659 8.042 1.077 1.00 0.00 H new ATOM 187 N ALA A 22 -2.039 6.137 1.103 1.00 0.00 N ATOM 188 CA ALA A 22 -2.510 4.769 1.244 1.00 0.00 C ATOM 189 C ALA A 22 -1.957 3.924 0.097 1.00 0.00 C ATOM 190 O ALA A 22 -1.533 2.786 0.297 1.00 0.00 O ATOM 191 CB ALA A 22 -4.033 4.726 1.268 1.00 0.00 C ATOM 0 H ALA A 22 -2.742 6.791 0.760 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.154 4.360 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.366 3.694 1.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.400 5.314 2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.423 5.139 0.338 1.00 0.00 H new ATOM 197 N ARG A 23 -1.938 4.510 -1.105 1.00 0.00 N ATOM 198 CA ARG A 23 -1.408 3.831 -2.282 1.00 0.00 C ATOM 199 C ARG A 23 0.078 3.549 -2.105 1.00 0.00 C ATOM 200 O ARG A 23 0.759 4.240 -1.345 1.00 0.00 O ATOM 201 CB ARG A 23 -1.632 4.682 -3.531 1.00 0.00 C ATOM 202 CG ARG A 23 -1.813 3.865 -4.800 1.00 0.00 C ATOM 203 CD ARG A 23 -3.228 3.325 -4.903 1.00 0.00 C ATOM 204 NE ARG A 23 -4.211 4.411 -4.961 1.00 0.00 N ATOM 205 CZ ARG A 23 -4.920 4.738 -6.038 1.00 0.00 C ATOM 206 NH1 ARG A 23 -4.789 4.066 -7.168 1.00 0.00 N ATOM 207 NH2 ARG A 23 -5.769 5.745 -5.982 1.00 0.00 N ATOM 0 H ARG A 23 -2.284 5.453 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.935 2.884 -2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.513 5.306 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.783 5.354 -3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.592 4.484 -5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.103 3.038 -4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.318 2.703 -5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.439 2.686 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.363 4.956 -4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.137 3.284 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.340 4.329 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.880 6.270 -5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.314 5.999 -6.806 1.00 0.00 H new ATOM 221 N ALA A 24 0.582 2.526 -2.793 1.00 0.00 N ATOM 222 CA ALA A 24 1.993 2.156 -2.685 1.00 0.00 C ATOM 223 C ALA A 24 2.294 1.615 -1.290 1.00 0.00 C ATOM 224 O ALA A 24 2.669 0.453 -1.141 1.00 0.00 O ATOM 225 CB ALA A 24 2.885 3.351 -3.018 1.00 0.00 C ATOM 0 H ALA A 24 0.038 1.941 -3.428 1.00 0.00 H new ATOM 0 HA ALA A 24 2.206 1.367 -3.406 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.932 3.059 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.683 3.683 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.678 4.165 -2.323 1.00 0.00 H new ATOM 231 N GLU A 25 2.094 2.452 -0.274 1.00 0.00 N ATOM 232 CA GLU A 25 2.316 2.055 1.115 1.00 0.00 C ATOM 233 C GLU A 25 1.511 0.799 1.448 1.00 0.00 C ATOM 234 O GLU A 25 2.056 -0.174 1.978 1.00 0.00 O ATOM 235 CB GLU A 25 1.928 3.194 2.059 1.00 0.00 C ATOM 236 CG GLU A 25 3.125 3.885 2.695 1.00 0.00 C ATOM 237 CD GLU A 25 3.129 3.774 4.205 1.00 0.00 C ATOM 238 OE1 GLU A 25 2.471 4.608 4.862 1.00 0.00 O ATOM 239 OE2 GLU A 25 3.794 2.855 4.729 1.00 0.00 O ATOM 0 H GLU A 25 1.777 3.415 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 25 3.375 1.834 1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.344 3.930 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.284 2.801 2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.043 3.449 2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.124 4.938 2.412 1.00 0.00 H new ATOM 246 N GLN A 26 0.213 0.824 1.118 1.00 0.00 N ATOM 247 CA GLN A 26 -0.676 -0.316 1.367 1.00 0.00 C ATOM 248 C GLN A 26 -0.054 -1.630 0.884 1.00 0.00 C ATOM 249 O GLN A 26 -0.232 -2.670 1.514 1.00 0.00 O ATOM 250 CB GLN A 26 -2.041 -0.096 0.698 1.00 0.00 C ATOM 251 CG GLN A 26 -1.967 0.207 -0.796 1.00 0.00 C ATOM 252 CD GLN A 26 -2.340 -0.982 -1.657 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.401 -1.445 -2.470 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.463 -1.476 -1.601 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.244 1.622 0.678 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.820 -0.389 2.445 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.653 -0.986 0.846 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.550 0.728 1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.632 1.039 -1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.956 0.528 -1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.158 -1.091 -0.962 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.700 -2.272 -2.194 1.00 0.00 H new ATOM 263 N LEU A 27 0.690 -1.576 -0.225 1.00 0.00 N ATOM 264 CA LEU A 27 1.344 -2.766 -0.761 1.00 0.00 C ATOM 265 C LEU A 27 2.796 -2.836 -0.311 1.00 0.00 C ATOM 266 O LEU A 27 3.261 -3.890 0.095 1.00 0.00 O ATOM 267 CB LEU A 27 1.260 -2.796 -2.291 1.00 0.00 C ATOM 268 CG LEU A 27 2.097 -3.878 -2.974 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.653 -5.261 -2.527 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.994 -3.748 -4.482 1.00 0.00 C ATOM 0 H LEU A 27 0.852 -0.725 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 27 0.819 -3.638 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.217 -2.932 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.571 -1.824 -2.674 1.00 0.00 H new ATOM 0 HG LEU A 27 3.139 -3.744 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.261 -6.017 -3.024 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.774 -5.351 -1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.605 -5.409 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.595 -4.524 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.953 -3.858 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.360 -2.768 -4.789 1.00 0.00 H new ATOM 282 N ALA A 28 3.513 -1.716 -0.372 1.00 0.00 N ATOM 283 CA ALA A 28 4.910 -1.698 0.058 1.00 0.00 C ATOM 284 C ALA A 28 5.067 -2.387 1.415 1.00 0.00 C ATOM 285 O ALA A 28 6.016 -3.144 1.630 1.00 0.00 O ATOM 286 CB ALA A 28 5.437 -0.269 0.108 1.00 0.00 C ATOM 0 H ALA A 28 3.157 -0.822 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 28 5.501 -2.252 -0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.478 -0.276 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.367 0.180 -0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.843 0.313 0.813 1.00 0.00 H new ATOM 292 N GLN A 29 4.110 -2.148 2.314 1.00 0.00 N ATOM 293 CA GLN A 29 4.127 -2.772 3.636 1.00 0.00 C ATOM 294 C GLN A 29 3.530 -4.181 3.570 1.00 0.00 C ATOM 295 O GLN A 29 4.030 -5.108 4.211 1.00 0.00 O ATOM 296 CB GLN A 29 3.352 -1.915 4.642 1.00 0.00 C ATOM 297 CG GLN A 29 3.805 -0.461 4.681 1.00 0.00 C ATOM 298 CD GLN A 29 5.192 -0.280 5.275 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.867 -1.246 5.638 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.624 0.966 5.382 1.00 0.00 N ATOM 0 H GLN A 29 3.316 -1.529 2.150 1.00 0.00 H new ATOM 0 HA GLN A 29 5.163 -2.848 3.968 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.291 -1.950 4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.462 -2.348 5.636 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.795 -0.057 3.669 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.089 0.120 5.263 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.035 1.738 5.070 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.546 1.154 5.776 1.00 0.00 H new ATOM 309 N GLU A 30 2.467 -4.338 2.777 1.00 0.00 N ATOM 310 CA GLU A 30 1.812 -5.634 2.614 1.00 0.00 C ATOM 311 C GLU A 30 2.677 -6.596 1.809 1.00 0.00 C ATOM 312 O GLU A 30 2.600 -7.803 2.001 1.00 0.00 O ATOM 313 CB GLU A 30 0.437 -5.479 1.961 1.00 0.00 C ATOM 314 CG GLU A 30 -0.445 -6.704 2.147 1.00 0.00 C ATOM 315 CD GLU A 30 -1.511 -6.518 3.213 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.428 -5.713 3.052 1.00 0.00 O ATOM 0 H GLU A 30 2.043 -3.582 2.239 1.00 0.00 H new ATOM 0 HA GLU A 30 1.674 -6.055 3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.065 -4.608 2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.565 -5.288 0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.926 -6.944 1.199 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.180 -7.557 2.412 1.00 0.00 H new ATOM 323 N ALA A 31 3.519 -6.076 0.929 1.00 0.00 N ATOM 324 CA ALA A 31 4.396 -6.933 0.155 1.00 0.00 C ATOM 325 C ALA A 31 5.316 -7.696 1.099 1.00 0.00 C ATOM 326 O ALA A 31 5.564 -8.885 0.913 1.00 0.00 O ATOM 327 CB ALA A 31 5.183 -6.112 -0.861 1.00 0.00 C ATOM 0 H ALA A 31 3.612 -5.079 0.736 1.00 0.00 H new ATOM 0 HA ALA A 31 3.803 -7.656 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.836 -6.771 -1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.491 -5.610 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.785 -5.368 -0.340 1.00 0.00 H new ATOM 333 N HIS A 32 5.776 -7.011 2.146 1.00 0.00 N ATOM 334 CA HIS A 32 6.634 -7.630 3.156 1.00 0.00 C ATOM 335 C HIS A 32 5.898 -8.784 3.855 1.00 0.00 C ATOM 336 O HIS A 32 6.527 -9.727 4.339 1.00 0.00 O ATOM 337 CB HIS A 32 7.093 -6.562 4.166 1.00 0.00 C ATOM 338 CG HIS A 32 7.420 -7.078 5.538 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.638 -7.663 6.474 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.675 -6.981 6.098 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.424 -7.900 7.577 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.649 -7.481 7.321 1.00 0.00 N flip ATOM 0 H HIS A 32 5.569 -6.027 2.317 1.00 0.00 H new ATOM 0 HA HIS A 32 7.516 -8.051 2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.973 -6.060 3.765 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.310 -5.809 4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.544 -6.562 5.613 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.094 -8.354 8.500 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.442 -7.534 7.960 1.00 0.00 H new ATOM 351 N LYS A 33 4.562 -8.718 3.876 1.00 0.00 N ATOM 352 CA LYS A 33 3.746 -9.772 4.489 1.00 0.00 C ATOM 353 C LYS A 33 3.265 -10.744 3.416 1.00 0.00 C ATOM 354 O LYS A 33 3.369 -11.962 3.576 1.00 0.00 O ATOM 355 CB LYS A 33 2.546 -9.179 5.259 1.00 0.00 C ATOM 356 CG LYS A 33 1.766 -8.133 4.485 1.00 0.00 C ATOM 357 CD LYS A 33 0.682 -7.472 5.329 1.00 0.00 C ATOM 358 CE LYS A 33 -0.543 -8.354 5.485 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.244 -8.515 4.221 1.00 0.00 N ATOM 0 H LYS A 33 4.024 -7.948 3.477 1.00 0.00 H new ATOM 0 HA LYS A 33 4.365 -10.309 5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.871 -9.988 5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.908 -8.734 6.186 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.452 -7.370 4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.309 -8.598 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.085 -7.236 6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.391 -6.528 4.869 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.244 -9.331 5.864 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.216 -7.918 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.527 -9.509 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.091 -7.911 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.616 -8.240 3.439 1.00 0.00 H new ATOM 371 N ASN A 34 2.758 -10.195 2.315 1.00 0.00 N ATOM 372 CA ASN A 34 2.280 -11.007 1.201 1.00 0.00 C ATOM 373 C ASN A 34 3.368 -11.951 0.704 1.00 0.00 C ATOM 374 O ASN A 34 3.113 -13.136 0.489 1.00 0.00 O ATOM 375 CB ASN A 34 1.801 -10.114 0.053 1.00 0.00 C ATOM 376 CG ASN A 34 0.743 -10.783 -0.804 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.217 -11.440 -0.168 1.00 0.00 O flip ATOM 378 ND2 ASN A 34 0.789 -10.706 -2.028 1.00 0.00 N flip ATOM 0 H ASN A 34 2.668 -9.189 2.171 1.00 0.00 H new ATOM 0 HA ASN A 34 1.442 -11.605 1.560 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.399 -9.187 0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.652 -9.844 -0.572 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.545 -10.190 -2.479 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.071 -11.158 -2.595 1.00 0.00 H new ATOM 385 N ARG A 35 4.584 -11.428 0.535 1.00 0.00 N ATOM 386 CA ARG A 35 5.704 -12.248 0.073 1.00 0.00 C ATOM 387 C ARG A 35 5.922 -13.454 0.992 1.00 0.00 C ATOM 388 O ARG A 35 6.424 -14.487 0.550 1.00 0.00 O ATOM 389 CB ARG A 35 6.982 -11.413 -0.015 1.00 0.00 C ATOM 390 CG ARG A 35 6.879 -10.248 -0.985 1.00 0.00 C ATOM 391 CD ARG A 35 7.284 -10.647 -2.394 1.00 0.00 C ATOM 392 NE ARG A 35 6.141 -10.610 -3.311 1.00 0.00 N ATOM 393 CZ ARG A 35 5.657 -9.505 -3.866 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.212 -8.332 -3.627 1.00 0.00 N ATOM 395 NH2 ARG A 35 4.610 -9.577 -4.663 1.00 0.00 N ATOM 0 H ARG A 35 4.817 -10.450 0.709 1.00 0.00 H new ATOM 0 HA ARG A 35 5.458 -12.618 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.225 -11.030 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.807 -12.057 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.856 -9.872 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.515 -9.432 -0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.063 -9.975 -2.754 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.710 -11.650 -2.381 1.00 0.00 H new ATOM 0 HE ARG A 35 5.686 -11.494 -3.538 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.022 -8.267 -3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.831 -7.490 -4.059 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.174 -10.480 -4.852 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.236 -8.730 -5.091 1.00 0.00 H new ATOM 409 N LYS A 36 5.533 -13.326 2.266 1.00 0.00 N ATOM 410 CA LYS A 36 5.682 -14.413 3.225 1.00 0.00 C ATOM 411 C LYS A 36 4.578 -15.449 3.047 1.00 0.00 C ATOM 412 O LYS A 36 4.855 -16.626 2.806 1.00 0.00 O ATOM 413 CB LYS A 36 5.661 -13.867 4.655 1.00 0.00 C ATOM 414 CG LYS A 36 6.740 -12.844 4.949 1.00 0.00 C ATOM 415 CD LYS A 36 6.517 -12.185 6.300 1.00 0.00 C ATOM 416 CE LYS A 36 7.493 -11.042 6.533 1.00 0.00 C ATOM 417 NZ LYS A 36 8.473 -11.352 7.616 1.00 0.00 N ATOM 0 H LYS A 36 5.114 -12.479 2.651 1.00 0.00 H new ATOM 0 HA LYS A 36 6.642 -14.896 3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.687 -13.415 4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.767 -14.699 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.717 -13.327 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.748 -12.084 4.167 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.495 -11.809 6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.629 -12.927 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.030 -10.830 5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.939 -10.140 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.119 -10.546 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.963 -11.529 8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.021 -12.197 7.357 1.00 0.00 H new ATOM 431 N LEU A 37 3.326 -15.003 3.152 1.00 0.00 N ATOM 432 CA LEU A 37 2.174 -15.894 2.988 1.00 0.00 C ATOM 433 C LEU A 37 2.276 -16.706 1.692 1.00 0.00 C ATOM 434 O LEU A 37 1.688 -17.786 1.578 1.00 0.00 O ATOM 435 CB LEU A 37 0.875 -15.081 2.994 1.00 0.00 C ATOM 436 CG LEU A 37 0.573 -14.349 4.303 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.154 -12.915 4.028 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.509 -15.078 5.083 1.00 0.00 C ATOM 0 H LEU A 37 3.083 -14.032 3.349 1.00 0.00 H new ATOM 0 HA LEU A 37 2.168 -16.592 3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.920 -14.348 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.045 -15.751 2.770 1.00 0.00 H new ATOM 0 HG LEU A 37 1.482 -14.333 4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.057 -12.410 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.959 -12.394 3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.741 -12.910 3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.711 -14.543 6.011 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.419 -15.125 4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.173 -16.089 5.312 1.00 0.00 H new HETATM 450 N NLE A 38 3.036 -16.189 0.722 1.00 0.00 N HETATM 451 CA NLE A 38 3.219 -16.868 -0.556 1.00 0.00 C HETATM 452 C NLE A 38 3.947 -18.205 -0.392 1.00 0.00 C HETATM 453 O NLE A 38 3.793 -19.103 -1.221 1.00 0.00 O HETATM 454 CB NLE A 38 3.976 -15.964 -1.525 1.00 0.00 C HETATM 455 CG NLE A 38 3.179 -15.592 -2.765 1.00 0.00 C HETATM 456 CD NLE A 38 4.044 -14.874 -3.788 1.00 0.00 C HETATM 457 CE NLE A 38 4.472 -15.756 -4.935 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.757 -16.492 -3.211 1.00 0.00 H new HETATM 0 HG2 NLE A 38 2.342 -14.954 -2.483 1.00 0.00 H new HETATM 0 HE3 NLE A 38 5.049 -16.597 -4.551 1.00 0.00 H new HETATM 0 HE2 NLE A 38 3.590 -16.129 -5.456 1.00 0.00 H new HETATM 0 HE1 NLE A 38 5.086 -15.180 -5.627 1.00 0.00 H new HETATM 0 HD3 NLE A 38 3.494 -14.019 -4.182 1.00 0.00 H new HETATM 0 HD2 NLE A 38 4.931 -14.481 -3.291 1.00 0.00 H new HETATM 0 HB3 NLE A 38 4.267 -15.052 -1.004 1.00 0.00 H new HETATM 0 HB2 NLE A 38 4.895 -16.464 -1.831 1.00 0.00 H new HETATM 0 HA NLE A 38 2.231 -17.084 -0.963 1.00 0.00 H new ATOM 469 N GLU A 39 4.719 -18.346 0.687 1.00 0.00 N ATOM 470 CA GLU A 39 5.439 -19.591 0.954 1.00 0.00 C ATOM 471 C GLU A 39 4.471 -20.678 1.434 1.00 0.00 C ATOM 472 O GLU A 39 4.719 -21.870 1.254 1.00 0.00 O ATOM 473 CB GLU A 39 6.540 -19.363 1.992 1.00 0.00 C ATOM 474 CG GLU A 39 7.949 -19.489 1.427 1.00 0.00 C ATOM 475 CD GLU A 39 9.026 -19.324 2.483 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.273 -18.174 2.904 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.623 -20.345 2.885 1.00 0.00 O ATOM 0 H GLU A 39 4.861 -17.617 1.386 1.00 0.00 H new ATOM 0 HA GLU A 39 5.903 -19.925 0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.419 -18.370 2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.417 -20.081 2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.059 -20.464 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.092 -18.738 0.650 1.00 0.00 H new ATOM 484 N ILE A 40 3.363 -20.248 2.045 1.00 0.00 N ATOM 485 CA ILE A 40 2.348 -21.172 2.555 1.00 0.00 C ATOM 486 C ILE A 40 1.130 -21.254 1.626 1.00 0.00 C ATOM 487 O ILE A 40 0.440 -22.275 1.589 1.00 0.00 O ATOM 488 CB ILE A 40 1.873 -20.766 3.970 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.064 -20.374 4.851 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.094 -21.903 4.617 1.00 0.00 C ATOM 491 CD1 ILE A 40 2.667 -19.612 6.098 1.00 0.00 C ATOM 0 H ILE A 40 3.147 -19.263 2.198 1.00 0.00 H new ATOM 0 HA ILE A 40 2.824 -22.152 2.601 1.00 0.00 H new ATOM 0 HB ILE A 40 1.216 -19.902 3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.603 -21.276 5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.753 -19.765 4.266 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.767 -21.600 5.612 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.223 -22.141 4.006 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.733 -22.783 4.697 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.559 -19.367 6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.154 -18.693 5.815 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.002 -20.227 6.704 1.00 0.00 H new ATOM 503 N ILE A 41 0.863 -20.174 0.885 1.00 0.00 N ATOM 504 CA ILE A 41 -0.275 -20.125 -0.033 1.00 0.00 C ATOM 505 C ILE A 41 -0.254 -21.290 -1.027 1.00 0.00 C ATOM 506 O ILE A 41 -1.275 -21.617 -1.635 1.00 0.00 O ATOM 507 CB ILE A 41 -0.308 -18.782 -0.800 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.744 -18.427 -1.181 1.00 0.00 C ATOM 509 CG2 ILE A 41 0.574 -18.839 -2.043 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.898 -17.022 -1.717 1.00 0.00 C ATOM 0 H ILE A 41 1.422 -19.321 0.905 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.177 -20.212 0.573 1.00 0.00 H new ATOM 0 HB ILE A 41 0.085 -18.005 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.097 -19.134 -1.932 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.383 -18.545 -0.306 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.532 -17.882 -2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.603 -19.048 -1.750 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.218 -19.628 -2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.943 -16.840 -1.967 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.576 -16.307 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.286 -16.905 -2.611 1.00 0.00 H new TER 522 ILE A 41