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 :FLIP no HD1:sc= -0.014 F(o=-1.3,f=-0.014) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.33 F(o=-2.5!,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= 0.992 K(o=0.99,f=-2.6!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.199 F(o=-1.1,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ 134:sc= -15.9! (180deg=-19.1!) USER MOD Single : A 34 ASN : amide:sc= -0.0329 X(o=-0.033,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -2.324 22.354 -5.972 1.00 0.00 N HETATM 2 CA DPN A 12 -2.007 21.370 -4.893 1.00 0.00 C HETATM 3 C DPN A 12 -3.154 20.378 -4.698 1.00 0.00 C HETATM 4 O DPN A 12 -4.263 20.599 -5.186 1.00 0.00 O HETATM 5 CB DPN A 12 -1.737 22.129 -3.585 1.00 0.00 C HETATM 6 CG DPN A 12 -0.892 23.361 -3.758 1.00 0.00 C HETATM 7 CD1 DPN A 12 0.458 23.256 -4.056 1.00 0.00 C HETATM 8 CD2 DPN A 12 -1.448 24.622 -3.625 1.00 0.00 C HETATM 9 CE1 DPN A 12 1.235 24.387 -4.220 1.00 0.00 C HETATM 10 CE2 DPN A 12 -0.676 25.756 -3.786 1.00 0.00 C HETATM 11 CZ DPN A 12 0.667 25.638 -4.085 1.00 0.00 C HETATM 0 HZ DPN A 12 1.278 26.531 -4.214 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -1.126 26.743 -3.677 1.00 0.00 H new HETATM 0 HE1 DPN A 12 2.295 24.291 -4.456 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -2.508 24.721 -3.390 1.00 0.00 H new HETATM 0 HD1 DPN A 12 0.911 22.271 -4.162 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -2.690 22.414 -3.138 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -1.243 21.458 -2.882 1.00 0.00 H new HETATM 0 HA DPN A 12 -1.122 20.803 -5.182 1.00 0.00 H new HETATM 0 H2 DPN A 12 -1.649 23.080 -6.215 1.00 0.00 H new HETATM 0 H DPN A 12 -3.215 22.300 -6.466 1.00 0.00 H new ATOM 23 N HIS A 13 -2.875 19.287 -3.988 1.00 0.00 N ATOM 24 CA HIS A 13 -3.877 18.254 -3.726 1.00 0.00 C ATOM 25 C HIS A 13 -4.022 17.986 -2.232 1.00 0.00 C ATOM 26 O HIS A 13 -3.237 18.475 -1.418 1.00 0.00 O ATOM 27 CB HIS A 13 -3.514 16.948 -4.441 1.00 0.00 C ATOM 28 CG HIS A 13 -2.044 16.729 -4.622 1.00 0.00 C ATOM 29 ND1 HIS A 13 -1.054 16.587 -3.712 1.00 0.00 N flip ATOM 30 CD2 HIS A 13 -1.444 16.621 -5.857 1.00 0.00 C flip ATOM 31 CE1 HIS A 13 0.117 16.396 -4.404 1.00 0.00 C flip ATOM 32 NE2 HIS A 13 -0.147 16.421 -5.699 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.959 19.094 -3.582 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.828 18.624 -4.110 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.926 16.112 -3.876 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.993 16.939 -5.420 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.954 16.689 -6.807 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.092 16.250 -3.963 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.535 16.306 -6.449 1.00 0.00 H new ATOM 41 N LEU A 14 -5.032 17.193 -1.893 1.00 0.00 N ATOM 42 CA LEU A 14 -5.299 16.829 -0.506 1.00 0.00 C ATOM 43 C LEU A 14 -5.946 15.448 -0.408 1.00 0.00 C ATOM 44 O LEU A 14 -5.291 14.481 -0.019 1.00 0.00 O ATOM 45 CB LEU A 14 -6.182 17.885 0.170 1.00 0.00 C ATOM 46 CG LEU A 14 -5.459 19.171 0.571 1.00 0.00 C ATOM 47 CD1 LEU A 14 -6.460 20.251 0.944 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.505 18.908 1.723 1.00 0.00 C ATOM 0 H LEU A 14 -5.684 16.787 -2.565 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.343 16.789 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.998 18.141 -0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.631 17.445 1.061 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.879 19.520 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.927 21.159 1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.105 20.460 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.067 19.910 1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.999 19.834 1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.064 18.535 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.766 18.166 1.421 1.00 0.00 H new ATOM 60 N LEU A 15 -7.227 15.354 -0.773 1.00 0.00 N ATOM 61 CA LEU A 15 -7.942 14.078 -0.731 1.00 0.00 C ATOM 62 C LEU A 15 -7.134 12.996 -1.442 1.00 0.00 C ATOM 63 O LEU A 15 -6.845 11.945 -0.866 1.00 0.00 O ATOM 64 CB LEU A 15 -9.331 14.219 -1.367 1.00 0.00 C ATOM 65 CG LEU A 15 -10.392 14.865 -0.471 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.947 16.123 -1.119 1.00 0.00 C ATOM 67 CD2 LEU A 15 -11.512 13.882 -0.178 1.00 0.00 C ATOM 0 H LEU A 15 -7.787 16.142 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.071 13.786 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.238 14.810 -2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.680 13.230 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.920 15.143 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.699 16.567 -0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.139 16.837 -1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.402 15.869 -2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.257 14.358 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.979 13.573 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.105 13.008 0.330 1.00 0.00 H new ATOM 79 N ARG A 16 -6.749 13.268 -2.691 1.00 0.00 N ATOM 80 CA ARG A 16 -5.951 12.317 -3.460 1.00 0.00 C ATOM 81 C ARG A 16 -4.600 12.069 -2.795 1.00 0.00 C ATOM 82 O ARG A 16 -4.134 10.935 -2.759 1.00 0.00 O ATOM 83 CB ARG A 16 -5.760 12.771 -4.908 1.00 0.00 C ATOM 84 CG ARG A 16 -5.388 14.236 -5.087 1.00 0.00 C ATOM 85 CD ARG A 16 -6.011 14.796 -6.356 1.00 0.00 C ATOM 86 NE ARG A 16 -5.927 13.840 -7.467 1.00 0.00 N ATOM 87 CZ ARG A 16 -6.474 14.023 -8.664 1.00 0.00 C ATOM 88 NH1 ARG A 16 -7.141 15.130 -8.934 1.00 0.00 N ATOM 89 NH2 ARG A 16 -6.350 13.092 -9.590 1.00 0.00 N ATOM 0 H ARG A 16 -6.975 14.131 -3.186 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.505 11.378 -3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.983 12.158 -5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.682 12.578 -5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.727 14.811 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.304 14.338 -5.132 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.055 15.047 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.505 15.721 -6.632 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.412 12.974 -7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.239 15.853 -8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.558 15.262 -9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.836 12.235 -9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.769 13.229 -10.510 1.00 0.00 H new ATOM 103 N GLU A 17 -3.993 13.118 -2.234 1.00 0.00 N ATOM 104 CA GLU A 17 -2.714 12.967 -1.539 1.00 0.00 C ATOM 105 C GLU A 17 -2.860 11.916 -0.446 1.00 0.00 C ATOM 106 O GLU A 17 -2.010 11.039 -0.288 1.00 0.00 O ATOM 107 CB GLU A 17 -2.265 14.303 -0.937 1.00 0.00 C ATOM 108 CG GLU A 17 -0.794 14.619 -1.170 1.00 0.00 C ATOM 109 CD GLU A 17 0.117 13.976 -0.143 1.00 0.00 C ATOM 110 OE1 GLU A 17 0.087 14.407 1.029 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.863 13.048 -0.515 1.00 0.00 O ATOM 0 H GLU A 17 -4.361 14.069 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.954 12.647 -2.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.871 15.104 -1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.459 14.291 0.136 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.508 14.279 -2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.652 15.699 -1.149 1.00 0.00 H new ATOM 118 N VAL A 18 -3.975 11.991 0.277 1.00 0.00 N ATOM 119 CA VAL A 18 -4.270 11.028 1.332 1.00 0.00 C ATOM 120 C VAL A 18 -4.561 9.664 0.720 1.00 0.00 C ATOM 121 O VAL A 18 -4.026 8.644 1.166 1.00 0.00 O ATOM 122 CB VAL A 18 -5.458 11.479 2.199 1.00 0.00 C ATOM 123 CG1 VAL A 18 -5.864 10.390 3.182 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.124 12.768 2.938 1.00 0.00 C ATOM 0 H VAL A 18 -4.688 12.709 0.151 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.395 10.961 1.978 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.303 11.668 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.706 10.736 3.782 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.154 9.494 2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.023 10.159 3.836 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.977 13.070 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.260 12.605 3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.896 13.553 2.216 1.00 0.00 H new ATOM 134 N LEU A 19 -5.380 9.654 -0.332 1.00 0.00 N ATOM 135 CA LEU A 19 -5.698 8.411 -1.028 1.00 0.00 C ATOM 136 C LEU A 19 -4.418 7.791 -1.581 1.00 0.00 C ATOM 137 O LEU A 19 -4.283 6.564 -1.627 1.00 0.00 O ATOM 138 CB LEU A 19 -6.704 8.654 -2.161 1.00 0.00 C ATOM 139 CG LEU A 19 -8.045 9.257 -1.734 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.616 10.129 -2.840 1.00 0.00 C ATOM 141 CD2 LEU A 19 -9.030 8.162 -1.367 1.00 0.00 C ATOM 0 H LEU A 19 -5.830 10.485 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.155 7.723 -0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.245 9.316 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.895 7.706 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.874 9.879 -0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.569 10.548 -2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.920 10.938 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.769 9.527 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.977 8.610 -1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.192 7.515 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.629 7.573 -0.542 1.00 0.00 H new ATOM 153 N GLU A 20 -3.476 8.654 -1.968 1.00 0.00 N ATOM 154 CA GLU A 20 -2.198 8.235 -2.480 1.00 0.00 C ATOM 155 C GLU A 20 -1.283 7.828 -1.329 1.00 0.00 C ATOM 156 O GLU A 20 -0.403 6.988 -1.494 1.00 0.00 O ATOM 157 CB GLU A 20 -1.589 9.378 -3.283 1.00 0.00 C ATOM 158 CG GLU A 20 -1.752 9.240 -4.794 1.00 0.00 C ATOM 159 CD GLU A 20 -2.402 7.936 -5.231 1.00 0.00 C ATOM 160 OE1 GLU A 20 -3.651 7.878 -5.271 1.00 0.00 O ATOM 161 OE2 GLU A 20 -1.663 6.976 -5.534 1.00 0.00 O ATOM 0 H GLU A 20 -3.593 9.667 -1.929 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.322 7.370 -3.131 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.046 10.315 -2.964 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.527 9.446 -3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.351 10.073 -5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.772 9.320 -5.263 1.00 0.00 H new HETATM 168 N NLE A 21 -1.535 8.400 -0.146 1.00 0.00 N HETATM 169 CA NLE A 21 -0.768 8.062 1.046 1.00 0.00 C HETATM 170 C NLE A 21 -1.061 6.614 1.412 1.00 0.00 C HETATM 171 O NLE A 21 -0.153 5.839 1.710 1.00 0.00 O HETATM 172 CB NLE A 21 -1.129 8.999 2.203 1.00 0.00 C HETATM 173 CG NLE A 21 0.048 9.342 3.104 1.00 0.00 C HETATM 174 CD NLE A 21 -0.375 9.444 4.560 1.00 0.00 C HETATM 175 CE NLE A 21 -1.483 10.443 4.794 1.00 0.00 C HETATM 0 HG3 NLE A 21 0.820 8.580 3.001 1.00 0.00 H new HETATM 0 HG2 NLE A 21 0.488 10.287 2.785 1.00 0.00 H new HETATM 0 HE3 NLE A 21 -1.153 11.433 4.479 1.00 0.00 H new HETATM 0 HE2 NLE A 21 -2.362 10.153 4.218 1.00 0.00 H new HETATM 0 HE1 NLE A 21 -1.735 10.465 5.854 1.00 0.00 H new HETATM 0 HD3 NLE A 21 -0.701 8.463 4.905 1.00 0.00 H new HETATM 0 HD2 NLE A 21 0.489 9.723 5.163 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.544 9.921 1.796 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -1.912 8.535 2.804 1.00 0.00 H new HETATM 0 HA NLE A 21 0.297 8.182 0.848 1.00 0.00 H new ATOM 187 N ALA A 22 -2.343 6.242 1.326 1.00 0.00 N ATOM 188 CA ALA A 22 -2.752 4.867 1.584 1.00 0.00 C ATOM 189 C ALA A 22 -2.334 3.990 0.400 1.00 0.00 C ATOM 190 O ALA A 22 -2.015 2.812 0.562 1.00 0.00 O ATOM 191 CB ALA A 22 -4.256 4.791 1.816 1.00 0.00 C ATOM 0 H ALA A 22 -3.106 6.873 1.081 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.261 4.504 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.543 3.757 2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.523 5.406 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.779 5.155 0.932 1.00 0.00 H new ATOM 197 N ARG A 23 -2.311 4.600 -0.792 1.00 0.00 N ATOM 198 CA ARG A 23 -1.908 3.931 -2.015 1.00 0.00 C ATOM 199 C ARG A 23 -0.424 3.595 -1.962 1.00 0.00 C ATOM 200 O ARG A 23 0.341 4.257 -1.259 1.00 0.00 O ATOM 201 CB ARG A 23 -2.192 4.854 -3.195 1.00 0.00 C ATOM 202 CG ARG A 23 -2.858 4.180 -4.383 1.00 0.00 C ATOM 203 CD ARG A 23 -4.313 4.604 -4.490 1.00 0.00 C ATOM 204 NE ARG A 23 -4.998 4.493 -3.197 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.587 3.387 -2.751 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.605 2.290 -3.485 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.149 3.380 -1.560 1.00 0.00 N ATOM 0 H ARG A 23 -2.574 5.576 -0.925 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.468 3.003 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.828 5.671 -2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.253 5.298 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.329 4.441 -5.300 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.796 3.097 -4.276 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.369 5.633 -4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.821 3.983 -5.228 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.024 5.320 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.164 2.285 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.060 1.448 -3.132 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.132 4.221 -0.983 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.602 2.534 -1.215 1.00 0.00 H new ATOM 221 N ALA A 24 -0.014 2.563 -2.695 1.00 0.00 N ATOM 222 CA ALA A 24 1.388 2.148 -2.708 1.00 0.00 C ATOM 223 C ALA A 24 1.806 1.607 -1.340 1.00 0.00 C ATOM 224 O ALA A 24 2.181 0.444 -1.219 1.00 0.00 O ATOM 225 CB ALA A 24 2.280 3.312 -3.139 1.00 0.00 C ATOM 0 H ALA A 24 -0.628 2.001 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 24 1.507 1.342 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.321 2.990 -3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.996 3.637 -4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.160 4.140 -2.441 1.00 0.00 H new ATOM 231 N GLU A 25 1.710 2.451 -0.312 1.00 0.00 N ATOM 232 CA GLU A 25 2.055 2.060 1.055 1.00 0.00 C ATOM 233 C GLU A 25 1.305 0.794 1.467 1.00 0.00 C ATOM 234 O GLU A 25 1.915 -0.179 1.924 1.00 0.00 O ATOM 235 CB GLU A 25 1.735 3.197 2.027 1.00 0.00 C ATOM 236 CG GLU A 25 2.974 3.869 2.596 1.00 0.00 C ATOM 237 CD GLU A 25 3.134 3.641 4.083 1.00 0.00 C ATOM 238 OE1 GLU A 25 2.449 4.330 4.868 1.00 0.00 O ATOM 239 OE2 GLU A 25 3.947 2.774 4.464 1.00 0.00 O ATOM 0 H GLU A 25 1.394 3.417 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 25 3.124 1.852 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.128 3.944 1.515 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.133 2.806 2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.856 3.492 2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.923 4.940 2.401 1.00 0.00 H new ATOM 246 N GLN A 26 -0.023 0.814 1.294 1.00 0.00 N ATOM 247 CA GLN A 26 -0.873 -0.331 1.639 1.00 0.00 C ATOM 248 C GLN A 26 -0.305 -1.647 1.099 1.00 0.00 C ATOM 249 O GLN A 26 -0.435 -2.690 1.739 1.00 0.00 O ATOM 250 CB GLN A 26 -2.303 -0.114 1.120 1.00 0.00 C ATOM 251 CG GLN A 26 -2.393 0.125 -0.385 1.00 0.00 C ATOM 252 CD GLN A 26 -2.822 -1.109 -1.153 1.00 0.00 C ATOM 253 OE1 GLN A 26 -2.029 -1.498 -2.141 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.858 -1.703 -0.869 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.532 1.613 0.916 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.896 -0.404 2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.906 -0.985 1.375 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.740 0.739 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.101 0.931 -0.578 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.423 0.457 -0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.442 -1.372 -0.101 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.135 -2.528 -1.401 1.00 0.00 H new ATOM 263 N LEU A 27 0.340 -1.597 -0.069 1.00 0.00 N ATOM 264 CA LEU A 27 0.933 -2.790 -0.664 1.00 0.00 C ATOM 265 C LEU A 27 2.434 -2.840 -0.409 1.00 0.00 C ATOM 266 O LEU A 27 2.962 -3.890 -0.072 1.00 0.00 O ATOM 267 CB LEU A 27 0.646 -2.851 -2.168 1.00 0.00 C ATOM 268 CG LEU A 27 1.381 -3.954 -2.931 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.032 -5.321 -2.367 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.041 -3.887 -4.410 1.00 0.00 C ATOM 0 H LEU A 27 0.463 -0.746 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 27 0.476 -3.659 -0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.426 -2.986 -2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.908 -1.890 -2.610 1.00 0.00 H new ATOM 0 HG LEU A 27 2.453 -3.800 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.565 -6.091 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.321 -5.366 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.042 -5.488 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.571 -4.678 -4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.033 -4.017 -4.543 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.341 -2.918 -4.809 1.00 0.00 H new ATOM 282 N ALA A 28 3.123 -1.711 -0.559 1.00 0.00 N ATOM 283 CA ALA A 28 4.566 -1.676 -0.318 1.00 0.00 C ATOM 284 C ALA A 28 4.907 -2.346 1.014 1.00 0.00 C ATOM 285 O ALA A 28 5.891 -3.081 1.114 1.00 0.00 O ATOM 286 CB ALA A 28 5.083 -0.244 -0.359 1.00 0.00 C ATOM 0 H ALA A 28 2.715 -0.820 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 28 5.061 -2.235 -1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.158 -0.240 -0.178 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.879 0.189 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.583 0.345 0.410 1.00 0.00 H new ATOM 292 N GLN A 29 4.070 -2.111 2.025 1.00 0.00 N ATOM 293 CA GLN A 29 4.267 -2.718 3.339 1.00 0.00 C ATOM 294 C GLN A 29 3.690 -4.134 3.361 1.00 0.00 C ATOM 295 O GLN A 29 4.285 -5.052 3.931 1.00 0.00 O ATOM 296 CB GLN A 29 3.612 -1.863 4.427 1.00 0.00 C ATOM 297 CG GLN A 29 4.047 -0.405 4.399 1.00 0.00 C ATOM 298 CD GLN A 29 5.494 -0.201 4.815 1.00 0.00 C ATOM 299 OE1 GLN A 29 6.222 -1.154 5.097 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.918 1.050 4.860 1.00 0.00 N ATOM 0 H GLN A 29 3.251 -1.506 1.958 1.00 0.00 H new ATOM 0 HA GLN A 29 5.337 -2.773 3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.529 -1.913 4.314 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.850 -2.286 5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.907 -0.011 3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.401 0.172 5.061 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.284 1.812 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.879 1.253 5.136 1.00 0.00 H new ATOM 309 N GLU A 30 2.530 -4.309 2.720 1.00 0.00 N ATOM 310 CA GLU A 30 1.874 -5.613 2.652 1.00 0.00 C ATOM 311 C GLU A 30 2.654 -6.582 1.771 1.00 0.00 C ATOM 312 O GLU A 30 2.651 -7.784 2.020 1.00 0.00 O ATOM 313 CB GLU A 30 0.437 -5.477 2.150 1.00 0.00 C ATOM 314 CG GLU A 30 -0.425 -6.685 2.482 1.00 0.00 C ATOM 315 CD GLU A 30 -1.376 -6.441 3.640 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.386 -5.753 3.491 1.00 0.00 O ATOM 0 H GLU A 30 2.028 -3.561 2.241 1.00 0.00 H new ATOM 0 HA GLU A 30 1.850 -6.019 3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.012 -4.586 2.588 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.448 -5.331 1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.001 -6.966 1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.221 -7.529 2.723 1.00 0.00 H new ATOM 323 N ALA A 31 3.343 -6.075 0.757 1.00 0.00 N ATOM 324 CA ALA A 31 4.131 -6.937 -0.106 1.00 0.00 C ATOM 325 C ALA A 31 5.171 -7.690 0.718 1.00 0.00 C ATOM 326 O ALA A 31 5.472 -8.847 0.443 1.00 0.00 O ATOM 327 CB ALA A 31 4.775 -6.126 -1.223 1.00 0.00 C ATOM 0 H ALA A 31 3.371 -5.084 0.516 1.00 0.00 H new ATOM 0 HA ALA A 31 3.477 -7.673 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.362 -6.787 -1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.998 -5.644 -1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.426 -5.366 -0.792 1.00 0.00 H new ATOM 333 N HIS A 32 5.685 -7.039 1.762 1.00 0.00 N ATOM 334 CA HIS A 32 6.659 -7.665 2.652 1.00 0.00 C ATOM 335 C HIS A 32 6.002 -8.779 3.487 1.00 0.00 C ATOM 336 O HIS A 32 6.687 -9.682 3.971 1.00 0.00 O ATOM 337 CB HIS A 32 7.301 -6.598 3.557 1.00 0.00 C ATOM 338 CG HIS A 32 7.824 -7.123 4.860 1.00 0.00 C ATOM 339 ND1 HIS A 32 7.173 -7.517 5.978 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 9.166 -7.288 5.121 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 8.124 -7.913 6.887 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 9.320 -7.764 6.345 1.00 0.00 N flip ATOM 0 H HIS A 32 5.443 -6.080 2.011 1.00 0.00 H new ATOM 0 HA HIS A 32 7.442 -8.126 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.120 -6.125 3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.564 -5.822 3.762 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.968 -7.064 4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.927 -8.285 7.881 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.210 -7.979 6.794 1.00 0.00 H new ATOM 351 N LYS A 33 4.672 -8.721 3.628 1.00 0.00 N ATOM 352 CA LYS A 33 3.922 -9.736 4.381 1.00 0.00 C ATOM 353 C LYS A 33 3.268 -10.724 3.422 1.00 0.00 C ATOM 354 O LYS A 33 3.346 -11.939 3.621 1.00 0.00 O ATOM 355 CB LYS A 33 2.859 -9.087 5.289 1.00 0.00 C ATOM 356 CG LYS A 33 1.990 -8.061 4.587 1.00 0.00 C ATOM 357 CD LYS A 33 1.035 -7.356 5.543 1.00 0.00 C ATOM 358 CE LYS A 33 -0.179 -8.205 5.874 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.025 -8.394 4.707 1.00 0.00 N ATOM 0 H LYS A 33 4.092 -7.982 3.231 1.00 0.00 H new ATOM 0 HA LYS A 33 4.625 -10.272 5.019 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.220 -9.869 5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.359 -8.609 6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.626 -7.321 4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.416 -8.552 3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.563 -7.107 6.463 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.708 -6.416 5.099 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.145 -9.175 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.753 -7.729 6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.296 -9.395 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.880 -7.810 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.505 -8.112 3.852 1.00 0.00 H new ATOM 371 N ASN A 34 2.637 -10.201 2.371 1.00 0.00 N ATOM 372 CA ASN A 34 1.987 -11.046 1.377 1.00 0.00 C ATOM 373 C ASN A 34 2.973 -12.039 0.773 1.00 0.00 C ATOM 374 O ASN A 34 2.641 -13.212 0.603 1.00 0.00 O ATOM 375 CB ASN A 34 1.345 -10.203 0.271 1.00 0.00 C ATOM 376 CG ASN A 34 0.015 -10.765 -0.194 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.955 -10.030 -0.354 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.044 -12.073 -0.419 1.00 0.00 N ATOM 0 H ASN A 34 2.564 -9.200 2.189 1.00 0.00 H new ATOM 0 HA ASN A 34 1.201 -11.604 1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.198 -9.186 0.634 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.027 -10.144 -0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.916 -12.497 -0.735 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.783 -12.653 -0.275 1.00 0.00 H new ATOM 385 N ARG A 35 4.188 -11.579 0.456 1.00 0.00 N ATOM 386 CA ARG A 35 5.199 -12.466 -0.113 1.00 0.00 C ATOM 387 C ARG A 35 5.545 -13.603 0.851 1.00 0.00 C ATOM 388 O ARG A 35 5.953 -14.682 0.422 1.00 0.00 O ATOM 389 CB ARG A 35 6.455 -11.673 -0.471 1.00 0.00 C ATOM 390 CG ARG A 35 6.191 -10.563 -1.470 1.00 0.00 C ATOM 391 CD ARG A 35 6.197 -11.080 -2.898 1.00 0.00 C ATOM 392 NE ARG A 35 4.850 -11.467 -3.327 1.00 0.00 N ATOM 393 CZ ARG A 35 3.878 -10.605 -3.605 1.00 0.00 C ATOM 394 NH1 ARG A 35 4.102 -9.304 -3.560 1.00 0.00 N ATOM 395 NH2 ARG A 35 2.681 -11.049 -3.932 1.00 0.00 N ATOM 0 H ARG A 35 4.489 -10.613 0.582 1.00 0.00 H new ATOM 0 HA ARG A 35 4.788 -12.909 -1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.878 -11.244 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.202 -12.352 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.228 -10.101 -1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.949 -9.787 -1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.587 -10.311 -3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.866 -11.937 -2.975 1.00 0.00 H new ATOM 0 HE ARG A 35 4.646 -12.462 -3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.027 -8.954 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.350 -8.649 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.502 -12.052 -3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.933 -10.389 -4.146 1.00 0.00 H new ATOM 409 N LYS A 36 5.366 -13.364 2.155 1.00 0.00 N ATOM 410 CA LYS A 36 5.652 -14.374 3.163 1.00 0.00 C ATOM 411 C LYS A 36 4.584 -15.451 3.156 1.00 0.00 C ATOM 412 O LYS A 36 4.884 -16.632 2.979 1.00 0.00 O ATOM 413 CB LYS A 36 5.755 -13.726 4.537 1.00 0.00 C ATOM 414 CG LYS A 36 6.662 -12.512 4.561 1.00 0.00 C ATOM 415 CD LYS A 36 7.889 -12.702 3.677 1.00 0.00 C ATOM 416 CE LYS A 36 8.997 -11.725 4.032 1.00 0.00 C ATOM 417 NZ LYS A 36 10.186 -12.422 4.604 1.00 0.00 N ATOM 0 H LYS A 36 5.025 -12.479 2.530 1.00 0.00 H new ATOM 0 HA LYS A 36 6.607 -14.844 2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.759 -13.433 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.125 -14.462 5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.106 -11.636 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.979 -12.316 5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.257 -13.723 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.608 -12.569 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.293 -11.172 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.623 -10.996 4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.921 -11.723 4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.908 -12.929 5.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.559 -13.100 3.909 1.00 0.00 H new ATOM 431 N LEU A 37 3.329 -15.038 3.305 1.00 0.00 N ATOM 432 CA LEU A 37 2.222 -15.988 3.271 1.00 0.00 C ATOM 433 C LEU A 37 2.218 -16.739 1.936 1.00 0.00 C ATOM 434 O LEU A 37 1.702 -17.855 1.839 1.00 0.00 O ATOM 435 CB LEU A 37 0.885 -15.266 3.485 1.00 0.00 C ATOM 436 CG LEU A 37 0.813 -14.385 4.736 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.056 -13.101 4.443 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.160 -15.138 5.881 1.00 0.00 C ATOM 0 H LEU A 37 3.055 -14.066 3.449 1.00 0.00 H new ATOM 0 HA LEU A 37 2.353 -16.708 4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.681 -14.647 2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.092 -16.012 3.539 1.00 0.00 H new ATOM 0 HG LEU A 37 1.830 -14.124 5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.016 -12.489 5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.566 -12.550 3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.958 -13.341 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.118 -14.496 6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.851 -15.429 5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.744 -16.030 6.110 1.00 0.00 H new HETATM 450 N NLE A 38 2.834 -16.127 0.916 1.00 0.00 N HETATM 451 CA NLE A 38 2.932 -16.735 -0.405 1.00 0.00 C HETATM 452 C NLE A 38 4.001 -17.832 -0.427 1.00 0.00 C HETATM 453 O NLE A 38 3.970 -18.716 -1.282 1.00 0.00 O HETATM 454 CB NLE A 38 3.240 -15.668 -1.454 1.00 0.00 C HETATM 455 CG NLE A 38 2.137 -15.494 -2.488 1.00 0.00 C HETATM 456 CD NLE A 38 2.322 -16.437 -3.665 1.00 0.00 C HETATM 457 CE NLE A 38 3.323 -15.942 -4.681 1.00 0.00 C HETATM 0 HG3 NLE A 38 1.169 -15.677 -2.023 1.00 0.00 H new HETATM 0 HG2 NLE A 38 2.130 -14.464 -2.844 1.00 0.00 H new HETATM 0 HE3 NLE A 38 2.992 -14.983 -5.080 1.00 0.00 H new HETATM 0 HE2 NLE A 38 4.296 -15.821 -4.204 1.00 0.00 H new HETATM 0 HE1 NLE A 38 3.405 -16.664 -5.493 1.00 0.00 H new HETATM 0 HD3 NLE A 38 2.644 -17.410 -3.294 1.00 0.00 H new HETATM 0 HD2 NLE A 38 1.360 -16.585 -4.156 1.00 0.00 H new HETATM 0 HB3 NLE A 38 3.410 -14.715 -0.952 1.00 0.00 H new HETATM 0 HB2 NLE A 38 4.167 -15.929 -1.964 1.00 0.00 H new HETATM 0 HA NLE A 38 1.973 -17.195 -0.642 1.00 0.00 H new ATOM 469 N GLU A 39 4.928 -17.792 0.539 1.00 0.00 N ATOM 470 CA GLU A 39 5.973 -18.809 0.637 1.00 0.00 C ATOM 471 C GLU A 39 5.353 -20.122 1.103 1.00 0.00 C ATOM 472 O GLU A 39 5.722 -21.201 0.641 1.00 0.00 O ATOM 473 CB GLU A 39 7.075 -18.366 1.604 1.00 0.00 C ATOM 474 CG GLU A 39 8.458 -18.290 0.966 1.00 0.00 C ATOM 475 CD GLU A 39 9.581 -18.514 1.963 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.838 -17.607 2.783 1.00 0.00 O ATOM 477 OE2 GLU A 39 10.204 -19.596 1.922 1.00 0.00 O ATOM 0 H GLU A 39 4.973 -17.070 1.258 1.00 0.00 H new ATOM 0 HA GLU A 39 6.427 -18.949 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.818 -17.388 2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.110 -19.060 2.444 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.529 -19.035 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.584 -17.314 0.498 1.00 0.00 H new ATOM 484 N ILE A 40 4.382 -20.003 2.008 1.00 0.00 N ATOM 485 CA ILE A 40 3.664 -21.159 2.537 1.00 0.00 C ATOM 486 C ILE A 40 2.445 -21.476 1.668 1.00 0.00 C ATOM 487 O ILE A 40 2.092 -22.640 1.476 1.00 0.00 O ATOM 488 CB ILE A 40 3.203 -20.928 3.994 1.00 0.00 C ATOM 489 CG1 ILE A 40 4.354 -20.383 4.845 1.00 0.00 C ATOM 490 CG2 ILE A 40 2.669 -22.221 4.596 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.917 -19.898 6.212 1.00 0.00 C ATOM 0 H ILE A 40 4.074 -19.110 2.392 1.00 0.00 H new ATOM 0 HA ILE A 40 4.356 -22.001 2.523 1.00 0.00 H new ATOM 0 HB ILE A 40 2.401 -20.190 3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.105 -21.163 4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.832 -19.561 4.312 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.349 -22.040 5.622 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.821 -22.573 4.008 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.454 -22.977 4.589 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.783 -19.526 6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.188 -19.096 6.098 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.466 -20.723 6.764 1.00 0.00 H new ATOM 503 N ILE A 41 1.809 -20.428 1.143 1.00 0.00 N ATOM 504 CA ILE A 41 0.632 -20.583 0.291 1.00 0.00 C ATOM 505 C ILE A 41 0.864 -19.949 -1.083 1.00 0.00 C ATOM 506 O ILE A 41 0.547 -18.779 -1.309 1.00 0.00 O ATOM 507 CB ILE A 41 -0.622 -19.956 0.943 1.00 0.00 C ATOM 508 CG1 ILE A 41 -0.860 -20.550 2.333 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.846 -20.166 0.062 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.506 -19.583 3.300 1.00 0.00 C ATOM 0 H ILE A 41 2.092 -19.460 1.294 1.00 0.00 H new ATOM 0 HA ILE A 41 0.463 -21.653 0.167 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.451 -18.885 1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.492 -21.433 2.239 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.093 -20.882 2.746 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.718 -19.718 0.538 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.681 -19.697 -0.908 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.016 -21.234 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.645 -20.071 4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.865 -18.710 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.474 -19.270 2.909 1.00 0.00 H new TER 522 ILE A 41