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= -0.37 X(o=-0.37,f=-0.54) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.69 F(o=-2!,f=-0.69) USER MOD Single : A 29 GLN : amide:sc= 1.03 K(o=1,f=-2.1) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.275 F(o=-0.96,f=-0.28) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -17! (180deg=-17.8!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 36 LYS NZ :NH3+ 134:sc= 0.761 (180deg=-0.251!) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -8.103 18.052 -6.284 1.00 0.00 N HETATM 2 CA DPN A 12 -7.584 19.122 -5.380 1.00 0.00 C HETATM 3 C DPN A 12 -6.418 18.618 -4.530 1.00 0.00 C HETATM 4 O DPN A 12 -6.137 17.419 -4.491 1.00 0.00 O HETATM 5 CB DPN A 12 -8.727 19.607 -4.477 1.00 0.00 C HETATM 6 CG DPN A 12 -9.988 19.944 -5.224 1.00 0.00 C HETATM 7 CD1 DPN A 12 -11.089 19.103 -5.166 1.00 0.00 C HETATM 8 CD2 DPN A 12 -10.071 21.098 -5.987 1.00 0.00 C HETATM 9 CE1 DPN A 12 -12.247 19.407 -5.855 1.00 0.00 C HETATM 10 CE2 DPN A 12 -11.227 21.407 -6.679 1.00 0.00 C HETATM 11 CZ DPN A 12 -12.316 20.560 -6.613 1.00 0.00 C HETATM 0 HZ DPN A 12 -13.229 20.801 -7.158 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -11.279 22.318 -7.276 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -13.106 18.738 -5.801 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -9.215 21.770 -6.042 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -11.040 18.192 -4.570 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.948 18.835 -3.740 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -8.395 20.488 -3.927 1.00 0.00 H new HETATM 0 HA DPN A 12 -7.212 19.946 -5.989 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.884 18.248 -6.911 1.00 0.00 H new HETATM 0 H DPN A 12 -7.677 17.125 -6.275 1.00 0.00 H new ATOM 23 N HIS A 13 -5.745 19.547 -3.855 1.00 0.00 N ATOM 24 CA HIS A 13 -4.606 19.213 -3.000 1.00 0.00 C ATOM 25 C HIS A 13 -5.044 18.423 -1.773 1.00 0.00 C ATOM 26 O HIS A 13 -6.239 18.264 -1.505 1.00 0.00 O ATOM 27 CB HIS A 13 -3.845 20.475 -2.557 1.00 0.00 C ATOM 28 CG HIS A 13 -4.693 21.706 -2.431 1.00 0.00 C ATOM 29 ND1 HIS A 13 -5.858 21.746 -1.695 1.00 0.00 N ATOM 30 CD2 HIS A 13 -4.538 22.944 -2.953 1.00 0.00 C ATOM 31 CE1 HIS A 13 -6.384 22.957 -1.771 1.00 0.00 C ATOM 32 NE2 HIS A 13 -5.601 23.703 -2.528 1.00 0.00 N ATOM 0 H HIS A 13 -5.969 20.542 -3.883 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.937 18.592 -3.596 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.370 20.278 -1.596 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.047 20.672 -3.273 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.728 23.275 -3.587 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.298 23.280 -1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.760 24.684 -2.760 1.00 0.00 H new ATOM 41 N LEU A 14 -4.051 17.935 -1.039 1.00 0.00 N ATOM 42 CA LEU A 14 -4.271 17.147 0.179 1.00 0.00 C ATOM 43 C LEU A 14 -4.883 15.780 -0.143 1.00 0.00 C ATOM 44 O LEU A 14 -4.270 14.746 0.122 1.00 0.00 O ATOM 45 CB LEU A 14 -5.161 17.915 1.163 1.00 0.00 C ATOM 46 CG LEU A 14 -4.511 19.141 1.807 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.552 20.211 2.092 1.00 0.00 C ATOM 48 CD2 LEU A 14 -3.788 18.751 3.086 1.00 0.00 C ATOM 0 H LEU A 14 -3.066 18.072 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.300 16.977 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.063 18.234 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.475 17.233 1.953 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.781 19.548 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.070 21.075 2.550 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.028 20.513 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.306 19.813 2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.332 19.636 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.500 18.318 3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.013 18.019 2.857 1.00 0.00 H new ATOM 60 N LEU A 15 -6.085 15.783 -0.724 1.00 0.00 N ATOM 61 CA LEU A 15 -6.776 14.543 -1.091 1.00 0.00 C ATOM 62 C LEU A 15 -5.852 13.604 -1.873 1.00 0.00 C ATOM 63 O LEU A 15 -5.770 12.410 -1.575 1.00 0.00 O ATOM 64 CB LEU A 15 -8.027 14.858 -1.922 1.00 0.00 C ATOM 65 CG LEU A 15 -9.151 15.569 -1.163 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.412 16.943 -1.756 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.420 14.733 -1.187 1.00 0.00 C ATOM 0 H LEU A 15 -6.602 16.633 -0.951 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.074 14.040 -0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.734 15.477 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.418 13.925 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.838 15.695 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.214 17.432 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.506 17.546 -1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.703 16.839 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.209 15.253 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.733 14.577 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.229 13.769 -0.716 1.00 0.00 H new ATOM 79 N ARG A 16 -5.154 14.151 -2.872 1.00 0.00 N ATOM 80 CA ARG A 16 -4.236 13.357 -3.685 1.00 0.00 C ATOM 81 C ARG A 16 -3.133 12.738 -2.831 1.00 0.00 C ATOM 82 O ARG A 16 -2.777 11.578 -3.018 1.00 0.00 O ATOM 83 CB ARG A 16 -3.637 14.196 -4.820 1.00 0.00 C ATOM 84 CG ARG A 16 -2.844 15.412 -4.356 1.00 0.00 C ATOM 85 CD ARG A 16 -1.867 15.886 -5.426 1.00 0.00 C ATOM 86 NE ARG A 16 -2.473 15.896 -6.763 1.00 0.00 N ATOM 87 CZ ARG A 16 -1.924 16.454 -7.835 1.00 0.00 C ATOM 88 NH1 ARG A 16 -0.746 17.043 -7.758 1.00 0.00 N ATOM 89 NH2 ARG A 16 -2.555 16.412 -8.991 1.00 0.00 N ATOM 0 H ARG A 16 -5.208 15.135 -3.134 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.811 12.545 -4.130 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.986 13.560 -5.420 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.444 14.531 -5.472 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.530 16.221 -4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.297 15.165 -3.446 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.518 16.889 -5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.992 15.236 -5.430 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.380 15.442 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.248 17.073 -6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.333 17.469 -8.588 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.463 15.952 -9.060 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.136 16.840 -9.817 1.00 0.00 H new ATOM 103 N GLU A 17 -2.618 13.505 -1.875 1.00 0.00 N ATOM 104 CA GLU A 17 -1.580 13.009 -0.977 1.00 0.00 C ATOM 105 C GLU A 17 -2.136 11.887 -0.108 1.00 0.00 C ATOM 106 O GLU A 17 -1.458 10.898 0.164 1.00 0.00 O ATOM 107 CB GLU A 17 -1.052 14.147 -0.099 1.00 0.00 C ATOM 108 CG GLU A 17 0.469 14.237 -0.065 1.00 0.00 C ATOM 109 CD GLU A 17 1.066 13.639 1.194 1.00 0.00 C ATOM 110 OE1 GLU A 17 1.275 12.409 1.225 1.00 0.00 O ATOM 111 OE2 GLU A 17 1.325 14.403 2.147 1.00 0.00 O ATOM 0 H GLU A 17 -2.901 14.470 -1.702 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.755 12.618 -1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.455 15.092 -0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.422 14.012 0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.878 13.723 -0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.768 15.282 -0.142 1.00 0.00 H new ATOM 118 N VAL A 18 -3.390 12.045 0.300 1.00 0.00 N ATOM 119 CA VAL A 18 -4.061 11.046 1.124 1.00 0.00 C ATOM 120 C VAL A 18 -4.307 9.765 0.335 1.00 0.00 C ATOM 121 O VAL A 18 -4.003 8.666 0.810 1.00 0.00 O ATOM 122 CB VAL A 18 -5.392 11.576 1.687 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.164 10.473 2.400 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.151 12.749 2.624 1.00 0.00 C ATOM 0 H VAL A 18 -3.964 12.857 0.073 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.400 10.825 1.962 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.995 11.923 0.848 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.100 10.876 2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.379 9.667 1.698 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.566 10.086 3.225 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.105 13.108 3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.521 12.428 3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.654 13.553 2.081 1.00 0.00 H new ATOM 134 N LEU A 19 -4.835 9.903 -0.880 1.00 0.00 N ATOM 135 CA LEU A 19 -5.088 8.733 -1.715 1.00 0.00 C ATOM 136 C LEU A 19 -3.775 8.079 -2.133 1.00 0.00 C ATOM 137 O LEU A 19 -3.733 6.870 -2.383 1.00 0.00 O ATOM 138 CB LEU A 19 -5.948 9.084 -2.937 1.00 0.00 C ATOM 139 CG LEU A 19 -5.342 10.108 -3.894 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.425 9.432 -4.900 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.439 10.881 -4.609 1.00 0.00 C ATOM 0 H LEU A 19 -5.091 10.796 -1.301 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.653 8.015 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.150 8.168 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.908 9.463 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.747 10.810 -3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.005 10.182 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.617 8.924 -4.372 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.994 8.705 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.990 11.607 -5.287 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.060 10.189 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.054 11.402 -3.875 1.00 0.00 H new ATOM 153 N GLU A 20 -2.701 8.873 -2.163 1.00 0.00 N ATOM 154 CA GLU A 20 -1.384 8.372 -2.492 1.00 0.00 C ATOM 155 C GLU A 20 -0.733 7.797 -1.238 1.00 0.00 C ATOM 156 O GLU A 20 0.081 6.881 -1.315 1.00 0.00 O ATOM 157 CB GLU A 20 -0.529 9.492 -3.070 1.00 0.00 C ATOM 158 CG GLU A 20 -0.256 9.343 -4.557 1.00 0.00 C ATOM 159 CD GLU A 20 0.345 8.003 -4.922 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.566 7.827 -4.733 1.00 0.00 O ATOM 161 OE2 GLU A 20 -0.407 7.128 -5.400 1.00 0.00 O ATOM 0 H GLU A 20 -2.730 9.872 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.471 7.585 -3.241 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.027 10.446 -2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.421 9.525 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.188 9.477 -5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.420 10.136 -4.877 1.00 0.00 H new HETATM 168 N NLE A 21 -1.130 8.328 -0.076 1.00 0.00 N HETATM 169 CA NLE A 21 -0.619 7.851 1.205 1.00 0.00 C HETATM 170 C NLE A 21 -1.072 6.413 1.416 1.00 0.00 C HETATM 171 O NLE A 21 -0.289 5.558 1.828 1.00 0.00 O HETATM 172 CB NLE A 21 -1.107 8.744 2.350 1.00 0.00 C HETATM 173 CG NLE A 21 -0.301 8.591 3.632 1.00 0.00 C HETATM 174 CD NLE A 21 1.035 9.311 3.540 1.00 0.00 C HETATM 175 CE NLE A 21 2.112 8.493 2.868 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.872 8.988 4.471 1.00 0.00 H new HETATM 0 HG2 NLE A 21 -0.132 7.533 3.833 1.00 0.00 H new HETATM 0 HE3 NLE A 21 2.274 7.573 3.430 1.00 0.00 H new HETATM 0 HE2 NLE A 21 1.802 8.248 1.852 1.00 0.00 H new HETATM 0 HE1 NLE A 21 3.038 9.067 2.836 1.00 0.00 H new HETATM 0 HD3 NLE A 21 0.900 10.242 2.990 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.365 9.578 4.544 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.068 9.785 2.029 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.152 8.514 2.559 1.00 0.00 H new HETATM 0 HA NLE A 21 0.470 7.890 1.196 1.00 0.00 H new ATOM 187 N ALA A 22 -2.337 6.146 1.083 1.00 0.00 N ATOM 188 CA ALA A 22 -2.879 4.797 1.184 1.00 0.00 C ATOM 189 C ALA A 22 -2.329 3.940 0.039 1.00 0.00 C ATOM 190 O ALA A 22 -2.169 2.727 0.174 1.00 0.00 O ATOM 191 CB ALA A 22 -4.402 4.829 1.156 1.00 0.00 C ATOM 0 H ALA A 22 -2.999 6.844 0.743 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.573 4.357 2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.789 3.813 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.769 5.421 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.739 5.276 0.221 1.00 0.00 H new ATOM 197 N ARG A 23 -2.021 4.602 -1.082 1.00 0.00 N ATOM 198 CA ARG A 23 -1.466 3.951 -2.256 1.00 0.00 C ATOM 199 C ARG A 23 -0.007 3.580 -2.022 1.00 0.00 C ATOM 200 O ARG A 23 0.669 4.196 -1.197 1.00 0.00 O ATOM 201 CB ARG A 23 -1.571 4.907 -3.440 1.00 0.00 C ATOM 202 CG ARG A 23 -2.080 4.271 -4.720 1.00 0.00 C ATOM 203 CD ARG A 23 -2.996 5.221 -5.476 1.00 0.00 C ATOM 204 NE ARG A 23 -4.170 5.601 -4.678 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.404 5.714 -5.158 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.646 5.557 -6.446 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.397 6.009 -4.342 1.00 0.00 N ATOM 0 H ARG A 23 -2.153 5.607 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.023 3.037 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.234 5.729 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.589 5.339 -3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.237 3.994 -5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.618 3.352 -4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.441 6.117 -5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.324 4.749 -6.402 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.028 5.791 -3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.881 5.346 -7.087 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.598 5.647 -6.801 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.216 6.149 -3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.346 6.097 -4.705 1.00 0.00 H new ATOM 221 N ALA A 24 0.482 2.574 -2.747 1.00 0.00 N ATOM 222 CA ALA A 24 1.872 2.132 -2.606 1.00 0.00 C ATOM 223 C ALA A 24 2.137 1.557 -1.213 1.00 0.00 C ATOM 224 O ALA A 24 2.517 0.394 -1.083 1.00 0.00 O ATOM 225 CB ALA A 24 2.823 3.288 -2.912 1.00 0.00 C ATOM 0 H ALA A 24 -0.060 2.051 -3.435 1.00 0.00 H new ATOM 0 HA ALA A 24 2.051 1.333 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.854 2.950 -2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.659 3.633 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.636 4.107 -2.217 1.00 0.00 H new ATOM 231 N GLU A 25 1.917 2.369 -0.182 1.00 0.00 N ATOM 232 CA GLU A 25 2.117 1.947 1.205 1.00 0.00 C ATOM 233 C GLU A 25 1.363 0.651 1.502 1.00 0.00 C ATOM 234 O GLU A 25 1.949 -0.318 1.992 1.00 0.00 O ATOM 235 CB GLU A 25 1.666 3.051 2.162 1.00 0.00 C ATOM 236 CG GLU A 25 2.821 3.869 2.717 1.00 0.00 C ATOM 237 CD GLU A 25 2.953 3.755 4.220 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.600 2.792 4.687 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.411 4.628 4.931 1.00 0.00 O ATOM 0 H GLU A 25 1.597 3.332 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 25 3.181 1.760 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.976 3.715 1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.115 2.604 2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.750 3.541 2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.681 4.916 2.448 1.00 0.00 H new ATOM 246 N GLN A 26 0.063 0.635 1.187 1.00 0.00 N ATOM 247 CA GLN A 26 -0.773 -0.550 1.408 1.00 0.00 C ATOM 248 C GLN A 26 -0.166 -1.803 0.760 1.00 0.00 C ATOM 249 O GLN A 26 -0.431 -2.920 1.199 1.00 0.00 O ATOM 250 CB GLN A 26 -2.197 -0.312 0.882 1.00 0.00 C ATOM 251 CG GLN A 26 -2.267 0.049 -0.598 1.00 0.00 C ATOM 252 CD GLN A 26 -2.610 -1.135 -1.477 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.655 -1.565 -2.286 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.721 -1.653 -1.434 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.432 1.428 0.779 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.818 -0.722 2.483 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.790 -1.210 1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.657 0.489 1.461 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.014 0.830 -0.741 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.309 0.463 -0.912 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.429 -1.290 -0.795 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.937 -2.447 -2.037 1.00 0.00 H new ATOM 263 N LEU A 27 0.663 -1.610 -0.271 1.00 0.00 N ATOM 264 CA LEU A 27 1.316 -2.722 -0.954 1.00 0.00 C ATOM 265 C LEU A 27 2.751 -2.874 -0.469 1.00 0.00 C ATOM 266 O LEU A 27 3.173 -3.970 -0.118 1.00 0.00 O ATOM 267 CB LEU A 27 1.284 -2.517 -2.475 1.00 0.00 C ATOM 268 CG LEU A 27 2.237 -3.401 -3.281 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.899 -4.868 -3.082 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.178 -3.037 -4.754 1.00 0.00 C ATOM 0 H LEU A 27 0.895 -0.691 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 27 0.771 -3.636 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.268 -2.695 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.517 -1.474 -2.688 1.00 0.00 H new ATOM 0 HG LEU A 27 3.252 -3.231 -2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.587 -5.482 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.989 -5.122 -2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.878 -5.054 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.862 -3.675 -5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.163 -3.180 -5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.467 -1.994 -4.883 1.00 0.00 H new ATOM 282 N ALA A 28 3.498 -1.771 -0.432 1.00 0.00 N ATOM 283 CA ALA A 28 4.879 -1.810 0.041 1.00 0.00 C ATOM 284 C ALA A 28 4.964 -2.512 1.397 1.00 0.00 C ATOM 285 O ALA A 28 5.906 -3.260 1.662 1.00 0.00 O ATOM 286 CB ALA A 28 5.456 -0.402 0.119 1.00 0.00 C ATOM 0 H ALA A 28 3.173 -0.848 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 28 5.473 -2.381 -0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.486 -0.450 0.473 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.433 0.056 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.862 0.197 0.810 1.00 0.00 H new ATOM 292 N GLN A 29 3.953 -2.290 2.241 1.00 0.00 N ATOM 293 CA GLN A 29 3.898 -2.928 3.554 1.00 0.00 C ATOM 294 C GLN A 29 3.338 -4.347 3.434 1.00 0.00 C ATOM 295 O GLN A 29 3.821 -5.278 4.082 1.00 0.00 O ATOM 296 CB GLN A 29 3.037 -2.098 4.512 1.00 0.00 C ATOM 297 CG GLN A 29 3.473 -0.644 4.620 1.00 0.00 C ATOM 298 CD GLN A 29 4.802 -0.469 5.331 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.425 -1.436 5.766 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.241 0.773 5.457 1.00 0.00 N ATOM 0 H GLN A 29 3.165 -1.675 2.037 1.00 0.00 H new ATOM 0 HA GLN A 29 4.910 -2.986 3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.000 -2.134 4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.069 -2.553 5.502 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.545 -0.218 3.619 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.707 -0.080 5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.694 1.548 5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.127 0.955 5.929 1.00 0.00 H new ATOM 309 N GLU A 30 2.317 -4.506 2.586 1.00 0.00 N ATOM 310 CA GLU A 30 1.685 -5.806 2.364 1.00 0.00 C ATOM 311 C GLU A 30 2.592 -6.746 1.568 1.00 0.00 C ATOM 312 O GLU A 30 2.570 -7.951 1.782 1.00 0.00 O ATOM 313 CB GLU A 30 0.342 -5.629 1.649 1.00 0.00 C ATOM 314 CG GLU A 30 -0.309 -6.940 1.228 1.00 0.00 C ATOM 315 CD GLU A 30 -1.804 -6.982 1.500 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.612 -6.711 0.612 1.00 0.00 O ATOM 0 H GLU A 30 1.911 -3.746 2.041 1.00 0.00 H new ATOM 0 HA GLU A 30 1.512 -6.261 3.339 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.340 -5.090 2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.491 -5.008 0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.136 -7.099 0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.173 -7.763 1.756 1.00 0.00 H new ATOM 323 N ALA A 31 3.401 -6.216 0.660 1.00 0.00 N ATOM 324 CA ALA A 31 4.297 -7.067 -0.113 1.00 0.00 C ATOM 325 C ALA A 31 5.254 -7.809 0.812 1.00 0.00 C ATOM 326 O ALA A 31 5.598 -8.963 0.563 1.00 0.00 O ATOM 327 CB ALA A 31 5.048 -6.255 -1.160 1.00 0.00 C ATOM 0 H ALA A 31 3.456 -5.221 0.443 1.00 0.00 H new ATOM 0 HA ALA A 31 3.700 -7.809 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.710 -6.912 -1.724 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.335 -5.789 -1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.638 -5.482 -0.667 1.00 0.00 H new ATOM 333 N HIS A 32 5.646 -7.157 1.902 1.00 0.00 N ATOM 334 CA HIS A 32 6.528 -7.777 2.884 1.00 0.00 C ATOM 335 C HIS A 32 5.779 -8.867 3.669 1.00 0.00 C ATOM 336 O HIS A 32 6.402 -9.785 4.219 1.00 0.00 O ATOM 337 CB HIS A 32 7.097 -6.704 3.829 1.00 0.00 C ATOM 338 CG HIS A 32 7.428 -7.198 5.206 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.624 -7.535 6.241 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.719 -7.392 5.647 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.434 -7.923 7.278 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.695 -7.827 6.895 1.00 0.00 N flip ATOM 0 H HIS A 32 5.368 -6.202 2.127 1.00 0.00 H new ATOM 0 HA HIS A 32 7.359 -8.253 2.365 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.998 -6.285 3.381 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.375 -5.892 3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.611 -7.216 5.064 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.096 -8.253 8.249 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.511 -8.050 7.465 1.00 0.00 H new ATOM 351 N LYS A 33 4.442 -8.773 3.701 1.00 0.00 N ATOM 352 CA LYS A 33 3.615 -9.759 4.406 1.00 0.00 C ATOM 353 C LYS A 33 3.031 -10.776 3.428 1.00 0.00 C ATOM 354 O LYS A 33 3.016 -11.976 3.710 1.00 0.00 O ATOM 355 CB LYS A 33 2.504 -9.069 5.228 1.00 0.00 C ATOM 356 CG LYS A 33 1.417 -8.390 4.414 1.00 0.00 C ATOM 357 CD LYS A 33 0.369 -9.384 3.924 1.00 0.00 C ATOM 358 CE LYS A 33 -1.043 -8.918 4.244 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.349 -7.641 3.609 1.00 0.00 N ATOM 0 H LYS A 33 3.913 -8.027 3.249 1.00 0.00 H new ATOM 0 HA LYS A 33 4.255 -10.297 5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.039 -9.813 5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.965 -8.326 5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.935 -7.623 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.866 -7.885 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.472 -9.520 2.847 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.545 -10.355 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.758 -9.670 3.911 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.159 -8.824 5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.006 -7.103 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.472 -7.097 3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.788 -7.811 2.682 1.00 0.00 H new ATOM 371 N ASN A 34 2.574 -10.304 2.268 1.00 0.00 N ATOM 372 CA ASN A 34 2.019 -11.187 1.255 1.00 0.00 C ATOM 373 C ASN A 34 3.065 -12.196 0.803 1.00 0.00 C ATOM 374 O ASN A 34 2.770 -13.383 0.690 1.00 0.00 O ATOM 375 CB ASN A 34 1.491 -10.391 0.057 1.00 0.00 C ATOM 376 CG ASN A 34 0.130 -10.876 -0.404 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.827 -10.112 -0.446 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.033 -12.153 -0.749 1.00 0.00 N ATOM 0 H ASN A 34 2.579 -9.317 2.012 1.00 0.00 H new ATOM 0 HA ASN A 34 1.180 -11.724 1.698 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.426 -9.336 0.325 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.200 -10.468 -0.768 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.861 -12.530 -1.063 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.853 -12.758 -0.701 1.00 0.00 H new ATOM 385 N ARG A 35 4.296 -11.726 0.569 1.00 0.00 N ATOM 386 CA ARG A 35 5.377 -12.618 0.159 1.00 0.00 C ATOM 387 C ARG A 35 5.521 -13.775 1.149 1.00 0.00 C ATOM 388 O ARG A 35 5.879 -14.886 0.763 1.00 0.00 O ATOM 389 CB ARG A 35 6.690 -11.846 0.048 1.00 0.00 C ATOM 390 CG ARG A 35 6.708 -10.860 -1.105 1.00 0.00 C ATOM 391 CD ARG A 35 7.304 -11.477 -2.360 1.00 0.00 C ATOM 392 NE ARG A 35 6.303 -11.613 -3.422 1.00 0.00 N ATOM 393 CZ ARG A 35 5.896 -10.616 -4.197 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.386 -9.403 -4.038 1.00 0.00 N ATOM 395 NH2 ARG A 35 4.991 -10.836 -5.130 1.00 0.00 N ATOM 0 H ARG A 35 4.562 -10.745 0.656 1.00 0.00 H new ATOM 0 HA ARG A 35 5.132 -13.030 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.868 -11.309 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.511 -12.553 -0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.692 -10.523 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.285 -9.979 -0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.129 -10.859 -2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.719 -12.457 -2.123 1.00 0.00 H new ATOM 0 HE ARG A 35 5.893 -12.534 -3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.083 -9.225 -3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.068 -8.642 -4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.605 -11.772 -5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.677 -10.071 -5.727 1.00 0.00 H new ATOM 409 N LYS A 36 5.215 -13.512 2.424 1.00 0.00 N ATOM 410 CA LYS A 36 5.291 -14.536 3.453 1.00 0.00 C ATOM 411 C LYS A 36 4.152 -15.520 3.291 1.00 0.00 C ATOM 412 O LYS A 36 4.376 -16.720 3.137 1.00 0.00 O ATOM 413 CB LYS A 36 5.259 -13.897 4.835 1.00 0.00 C ATOM 414 CG LYS A 36 6.230 -12.741 4.988 1.00 0.00 C ATOM 415 CD LYS A 36 7.536 -12.993 4.245 1.00 0.00 C ATOM 416 CE LYS A 36 8.691 -12.230 4.868 1.00 0.00 C ATOM 417 NZ LYS A 36 8.583 -10.762 4.625 1.00 0.00 N ATOM 0 H LYS A 36 4.913 -12.598 2.761 1.00 0.00 H new ATOM 0 HA LYS A 36 6.232 -15.076 3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.249 -13.543 5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.488 -14.656 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.769 -11.828 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.439 -12.580 6.046 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.759 -14.060 4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.425 -12.697 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.715 -12.420 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.632 -12.598 4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.767 -10.249 5.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.280 -10.477 3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.626 -10.536 4.286 1.00 0.00 H new ATOM 431 N LEU A 37 2.927 -15.006 3.281 1.00 0.00 N ATOM 432 CA LEU A 37 1.763 -15.859 3.083 1.00 0.00 C ATOM 433 C LEU A 37 1.867 -16.579 1.736 1.00 0.00 C ATOM 434 O LEU A 37 1.295 -17.653 1.548 1.00 0.00 O ATOM 435 CB LEU A 37 0.473 -15.037 3.160 1.00 0.00 C ATOM 436 CG LEU A 37 0.196 -14.394 4.520 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.251 -12.952 4.351 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.851 -15.189 5.281 1.00 0.00 C ATOM 0 H LEU A 37 2.716 -14.016 3.406 1.00 0.00 H new ATOM 0 HA LEU A 37 1.735 -16.605 3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.515 -14.251 2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.367 -15.682 2.902 1.00 0.00 H new ATOM 0 HG LEU A 37 1.121 -14.400 5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.443 -12.513 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.532 -12.385 3.846 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.163 -12.921 3.755 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.036 -14.717 6.246 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.777 -15.215 4.707 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.493 -16.207 5.437 1.00 0.00 H new HETATM 450 N NLE A 38 2.640 -15.996 0.815 1.00 0.00 N HETATM 451 CA NLE A 38 2.857 -16.594 -0.497 1.00 0.00 C HETATM 452 C NLE A 38 3.913 -17.697 -0.410 1.00 0.00 C HETATM 453 O NLE A 38 3.956 -18.590 -1.256 1.00 0.00 O HETATM 454 CB NLE A 38 3.281 -15.531 -1.509 1.00 0.00 C HETATM 455 CG NLE A 38 2.315 -15.375 -2.672 1.00 0.00 C HETATM 456 CD NLE A 38 2.825 -14.364 -3.687 1.00 0.00 C HETATM 457 CE NLE A 38 3.598 -14.994 -4.822 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.171 -16.340 -3.158 1.00 0.00 H new HETATM 0 HG2 NLE A 38 1.342 -15.058 -2.298 1.00 0.00 H new HETATM 0 HE3 NLE A 38 4.463 -15.523 -4.423 1.00 0.00 H new HETATM 0 HE2 NLE A 38 2.956 -15.697 -5.353 1.00 0.00 H new HETATM 0 HE1 NLE A 38 3.933 -14.217 -5.509 1.00 0.00 H new HETATM 0 HD3 NLE A 38 1.979 -13.811 -4.096 1.00 0.00 H new HETATM 0 HD2 NLE A 38 3.463 -13.641 -3.180 1.00 0.00 H new HETATM 0 HB3 NLE A 38 3.378 -14.573 -0.998 1.00 0.00 H new HETATM 0 HB2 NLE A 38 4.267 -15.785 -1.899 1.00 0.00 H new HETATM 0 HA NLE A 38 1.919 -17.035 -0.834 1.00 0.00 H new ATOM 469 N GLU A 39 4.737 -17.647 0.640 1.00 0.00 N ATOM 470 CA GLU A 39 5.764 -18.659 0.859 1.00 0.00 C ATOM 471 C GLU A 39 5.102 -19.954 1.314 1.00 0.00 C ATOM 472 O GLU A 39 5.498 -21.048 0.912 1.00 0.00 O ATOM 473 CB GLU A 39 6.774 -18.178 1.903 1.00 0.00 C ATOM 474 CG GLU A 39 8.200 -18.086 1.379 1.00 0.00 C ATOM 475 CD GLU A 39 9.232 -18.510 2.405 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.191 -17.991 3.541 1.00 0.00 O ATOM 477 OE2 GLU A 39 10.083 -19.357 2.069 1.00 0.00 O ATOM 0 H GLU A 39 4.710 -16.915 1.350 1.00 0.00 H new ATOM 0 HA GLU A 39 6.301 -18.837 -0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.467 -17.198 2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.753 -18.857 2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.297 -18.712 0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.403 -17.061 1.069 1.00 0.00 H new ATOM 484 N ILE A 40 4.062 -19.807 2.136 1.00 0.00 N ATOM 485 CA ILE A 40 3.297 -20.946 2.633 1.00 0.00 C ATOM 486 C ILE A 40 2.183 -21.304 1.650 1.00 0.00 C ATOM 487 O ILE A 40 1.851 -22.477 1.471 1.00 0.00 O ATOM 488 CB ILE A 40 2.683 -20.662 4.023 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.742 -20.101 4.976 1.00 0.00 C ATOM 490 CG2 ILE A 40 2.068 -21.928 4.603 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.160 -19.473 6.224 1.00 0.00 C ATOM 0 H ILE A 40 3.730 -18.903 2.472 1.00 0.00 H new ATOM 0 HA ILE A 40 3.988 -21.784 2.730 1.00 0.00 H new ATOM 0 HB ILE A 40 1.897 -19.917 3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.420 -20.904 5.265 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.337 -19.356 4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.641 -21.710 5.582 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.284 -22.290 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.838 -22.692 4.706 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.967 -19.097 6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.504 -18.649 5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.589 -20.220 6.775 1.00 0.00 H new ATOM 503 N ILE A 41 1.616 -20.281 1.010 1.00 0.00 N ATOM 504 CA ILE A 41 0.546 -20.469 0.035 1.00 0.00 C ATOM 505 C ILE A 41 0.895 -19.792 -1.289 1.00 0.00 C ATOM 506 O ILE A 41 0.621 -20.325 -2.364 1.00 0.00 O ATOM 507 CB ILE A 41 -0.798 -19.907 0.555 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.155 -20.527 1.911 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.911 -20.159 -0.452 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.400 -22.021 1.855 1.00 0.00 C ATOM 0 H ILE A 41 1.884 -19.307 1.152 1.00 0.00 H new ATOM 0 HA ILE A 41 0.440 -21.542 -0.123 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.688 -18.830 0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.348 -20.327 2.615 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.047 -20.036 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.848 -19.756 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.666 -19.670 -1.395 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.017 -21.231 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.647 -22.387 2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.228 -22.229 1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.502 -22.524 1.496 1.00 0.00 H new TER 522 ILE A 41