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= -0.29 X(o=-0.29,f=-0.72) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.816 F(o=-2.3!,f=-0.82) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.383 F(o=-1.3!,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -17.2! (180deg=-17.7!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 36 LYS NZ :NH3+ -109:sc= 0.652 (180deg=-0.402!) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -7.749 18.522 -6.296 1.00 0.00 N HETATM 2 CA DPN A 12 -7.027 19.404 -5.331 1.00 0.00 C HETATM 3 C DPN A 12 -6.069 18.598 -4.455 1.00 0.00 C HETATM 4 O DPN A 12 -6.119 17.366 -4.437 1.00 0.00 O HETATM 5 CB DPN A 12 -8.058 20.135 -4.455 1.00 0.00 C HETATM 6 CG DPN A 12 -9.196 20.743 -5.228 1.00 0.00 C HETATM 7 CD1 DPN A 12 -10.462 20.183 -5.177 1.00 0.00 C HETATM 8 CD2 DPN A 12 -8.997 21.872 -6.008 1.00 0.00 C HETATM 9 CE1 DPN A 12 -11.508 20.737 -5.889 1.00 0.00 C HETATM 10 CE2 DPN A 12 -10.042 22.430 -6.722 1.00 0.00 C HETATM 11 CZ DPN A 12 -11.299 21.861 -6.662 1.00 0.00 C HETATM 0 HZ DPN A 12 -12.124 22.299 -7.224 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -9.874 23.318 -7.331 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -12.499 20.286 -5.840 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -8.007 22.325 -6.059 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -10.635 19.295 -4.568 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.462 19.433 -3.725 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -7.552 20.921 -3.895 1.00 0.00 H new HETATM 0 HA DPN A 12 -6.434 20.127 -5.890 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.424 18.923 -6.947 1.00 0.00 H new HETATM 0 H DPN A 12 -7.567 17.518 -6.304 1.00 0.00 H new ATOM 23 N HIS A 13 -5.200 19.303 -3.732 1.00 0.00 N ATOM 24 CA HIS A 13 -4.227 18.660 -2.848 1.00 0.00 C ATOM 25 C HIS A 13 -4.903 18.007 -1.651 1.00 0.00 C ATOM 26 O HIS A 13 -6.124 18.080 -1.482 1.00 0.00 O ATOM 27 CB HIS A 13 -3.178 19.664 -2.353 1.00 0.00 C ATOM 28 CG HIS A 13 -3.733 21.008 -1.993 1.00 0.00 C ATOM 29 ND1 HIS A 13 -4.843 21.172 -1.193 1.00 0.00 N ATOM 30 CD2 HIS A 13 -3.325 22.253 -2.327 1.00 0.00 C ATOM 31 CE1 HIS A 13 -5.094 22.460 -1.050 1.00 0.00 C ATOM 32 NE2 HIS A 13 -4.187 23.140 -1.727 1.00 0.00 N ATOM 0 H HIS A 13 -5.149 20.322 -3.741 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.732 17.887 -3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.675 19.246 -1.481 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.421 19.792 -3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.479 22.504 -2.950 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.904 22.886 -0.476 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.135 24.156 -1.794 1.00 0.00 H new ATOM 41 N LEU A 14 -4.080 17.367 -0.837 1.00 0.00 N ATOM 42 CA LEU A 14 -4.533 16.665 0.368 1.00 0.00 C ATOM 43 C LEU A 14 -5.296 15.393 -0.003 1.00 0.00 C ATOM 44 O LEU A 14 -4.860 14.288 0.319 1.00 0.00 O ATOM 45 CB LEU A 14 -5.399 17.583 1.237 1.00 0.00 C ATOM 46 CG LEU A 14 -4.641 18.701 1.954 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.594 19.808 2.372 1.00 0.00 C ATOM 48 CD2 LEU A 14 -3.900 18.153 3.162 1.00 0.00 C ATOM 0 H LEU A 14 -3.073 17.315 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.655 16.379 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.169 18.032 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.910 16.975 1.983 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.910 19.119 1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.037 20.595 2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.081 20.221 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.348 19.403 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.366 18.963 3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.614 17.708 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.188 17.394 2.838 1.00 0.00 H new ATOM 60 N LEU A 15 -6.419 15.552 -0.705 1.00 0.00 N ATOM 61 CA LEU A 15 -7.223 14.408 -1.140 1.00 0.00 C ATOM 62 C LEU A 15 -6.368 13.448 -1.970 1.00 0.00 C ATOM 63 O LEU A 15 -6.352 12.241 -1.724 1.00 0.00 O ATOM 64 CB LEU A 15 -8.428 14.886 -1.959 1.00 0.00 C ATOM 65 CG LEU A 15 -9.472 15.683 -1.174 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.681 17.052 -1.800 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.787 14.924 -1.114 1.00 0.00 C ATOM 0 H LEU A 15 -6.792 16.459 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.587 13.881 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.067 15.502 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.915 14.017 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.104 15.820 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.427 17.604 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.740 17.602 -1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.026 16.934 -2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.518 15.506 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.157 14.757 -2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.631 13.964 -0.621 1.00 0.00 H new ATOM 79 N ARG A 16 -5.640 14.003 -2.939 1.00 0.00 N ATOM 80 CA ARG A 16 -4.762 13.206 -3.792 1.00 0.00 C ATOM 81 C ARG A 16 -3.601 12.631 -2.986 1.00 0.00 C ATOM 82 O ARG A 16 -3.190 11.491 -3.200 1.00 0.00 O ATOM 83 CB ARG A 16 -4.231 14.047 -4.957 1.00 0.00 C ATOM 84 CG ARG A 16 -3.411 15.259 -4.527 1.00 0.00 C ATOM 85 CD ARG A 16 -2.372 15.641 -5.572 1.00 0.00 C ATOM 86 NE ARG A 16 -2.915 15.600 -6.934 1.00 0.00 N ATOM 87 CZ ARG A 16 -2.390 16.240 -7.971 1.00 0.00 C ATOM 88 NH1 ARG A 16 -1.297 16.966 -7.832 1.00 0.00 N ATOM 89 NH2 ARG A 16 -2.958 16.144 -9.156 1.00 0.00 N ATOM 0 H ARG A 16 -5.642 15.001 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.345 12.379 -4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.616 13.414 -5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.073 14.387 -5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.077 16.104 -4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.913 15.044 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.999 16.643 -5.361 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.522 14.963 -5.501 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.753 15.042 -7.095 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.846 17.040 -6.920 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.903 17.453 -8.637 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.799 15.579 -9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.557 16.635 -9.955 1.00 0.00 H new ATOM 103 N GLU A 17 -3.088 13.421 -2.050 1.00 0.00 N ATOM 104 CA GLU A 17 -1.996 13.008 -1.203 1.00 0.00 C ATOM 105 C GLU A 17 -2.430 11.884 -0.263 1.00 0.00 C ATOM 106 O GLU A 17 -1.652 10.980 0.045 1.00 0.00 O ATOM 107 CB GLU A 17 -1.521 14.224 -0.417 1.00 0.00 C ATOM 108 CG GLU A 17 -0.331 14.942 -1.047 1.00 0.00 C ATOM 109 CD GLU A 17 -0.664 16.345 -1.534 1.00 0.00 C ATOM 110 OE1 GLU A 17 -1.819 16.582 -1.959 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.234 17.211 -1.495 1.00 0.00 O ATOM 0 H GLU A 17 -3.424 14.366 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.180 12.618 -1.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.348 14.928 -0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.251 13.910 0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.477 15.000 -0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.038 14.352 -1.886 1.00 0.00 H new ATOM 118 N VAL A 18 -3.685 11.941 0.178 1.00 0.00 N ATOM 119 CA VAL A 18 -4.230 10.926 1.074 1.00 0.00 C ATOM 120 C VAL A 18 -4.487 9.617 0.331 1.00 0.00 C ATOM 121 O VAL A 18 -4.137 8.539 0.821 1.00 0.00 O ATOM 122 CB VAL A 18 -5.520 11.420 1.784 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.778 10.796 1.191 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.443 11.138 3.276 1.00 0.00 C ATOM 0 H VAL A 18 -4.343 12.680 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.481 10.739 1.844 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.586 12.496 1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.654 11.171 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.851 11.058 0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.729 9.712 1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.354 11.490 3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.336 10.065 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.583 11.656 3.700 1.00 0.00 H new ATOM 134 N LEU A 19 -5.071 9.706 -0.867 1.00 0.00 N ATOM 135 CA LEU A 19 -5.327 8.504 -1.655 1.00 0.00 C ATOM 136 C LEU A 19 -4.010 7.881 -2.106 1.00 0.00 C ATOM 137 O LEU A 19 -3.918 6.663 -2.283 1.00 0.00 O ATOM 138 CB LEU A 19 -6.244 8.795 -2.851 1.00 0.00 C ATOM 139 CG LEU A 19 -5.682 9.756 -3.896 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.907 9.002 -4.964 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.802 10.567 -4.526 1.00 0.00 C ATOM 0 H LEU A 19 -5.369 10.579 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.850 7.788 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.481 7.851 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.182 9.203 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.995 10.439 -3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.517 9.708 -5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.079 8.464 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.569 8.292 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.385 11.247 -5.269 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.512 9.894 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.314 11.142 -3.754 1.00 0.00 H new ATOM 153 N GLU A 20 -2.982 8.719 -2.248 1.00 0.00 N ATOM 154 CA GLU A 20 -1.666 8.258 -2.627 1.00 0.00 C ATOM 155 C GLU A 20 -0.932 7.727 -1.397 1.00 0.00 C ATOM 156 O GLU A 20 -0.086 6.842 -1.503 1.00 0.00 O ATOM 157 CB GLU A 20 -0.889 9.398 -3.273 1.00 0.00 C ATOM 158 CG GLU A 20 -0.667 9.213 -4.765 1.00 0.00 C ATOM 159 CD GLU A 20 -0.156 7.832 -5.126 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.065 7.603 -5.016 1.00 0.00 O ATOM 161 OE2 GLU A 20 -0.980 6.982 -5.522 1.00 0.00 O ATOM 0 H GLU A 20 -3.047 9.726 -2.103 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.756 7.448 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.425 10.332 -3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.078 9.493 -2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.604 9.395 -5.291 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.045 9.960 -5.115 1.00 0.00 H new HETATM 168 N NLE A 21 -1.296 8.253 -0.222 1.00 0.00 N HETATM 169 CA NLE A 21 -0.705 7.806 1.037 1.00 0.00 C HETATM 170 C NLE A 21 -1.131 6.370 1.309 1.00 0.00 C HETATM 171 O NLE A 21 -0.325 5.533 1.710 1.00 0.00 O HETATM 172 CB NLE A 21 -1.133 8.717 2.193 1.00 0.00 C HETATM 173 CG NLE A 21 -0.504 8.352 3.534 1.00 0.00 C HETATM 174 CD NLE A 21 0.988 8.075 3.408 1.00 0.00 C HETATM 175 CE NLE A 21 1.743 9.162 2.681 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.663 9.165 4.242 1.00 0.00 H new HETATM 0 HG2 NLE A 21 -1.003 7.472 3.941 1.00 0.00 H new HETATM 0 HE3 NLE A 21 1.345 9.269 1.672 1.00 0.00 H new HETATM 0 HE2 NLE A 21 1.631 10.104 3.217 1.00 0.00 H new HETATM 0 HE1 NLE A 21 2.799 8.898 2.628 1.00 0.00 H new HETATM 0 HD3 NLE A 21 1.412 7.953 4.405 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.131 7.131 2.883 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -0.870 9.746 1.948 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.218 8.679 2.290 1.00 0.00 H new HETATM 0 HA NLE A 21 0.381 7.854 0.957 1.00 0.00 H new ATOM 187 N ALA A 22 -2.407 6.085 1.039 1.00 0.00 N ATOM 188 CA ALA A 22 -2.936 4.741 1.205 1.00 0.00 C ATOM 189 C ALA A 22 -2.345 3.835 0.128 1.00 0.00 C ATOM 190 O ALA A 22 -2.043 2.669 0.377 1.00 0.00 O ATOM 191 CB ALA A 22 -4.458 4.750 1.136 1.00 0.00 C ATOM 0 H ALA A 22 -3.087 6.769 0.706 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.655 4.359 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.834 3.735 1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.854 5.385 1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.776 5.137 0.168 1.00 0.00 H new ATOM 197 N ARG A 23 -2.153 4.405 -1.065 1.00 0.00 N ATOM 198 CA ARG A 23 -1.567 3.682 -2.184 1.00 0.00 C ATOM 199 C ARG A 23 -0.073 3.484 -1.959 1.00 0.00 C ATOM 200 O ARG A 23 0.536 4.188 -1.152 1.00 0.00 O ATOM 201 CB ARG A 23 -1.800 4.456 -3.480 1.00 0.00 C ATOM 202 CG ARG A 23 -2.055 3.565 -4.684 1.00 0.00 C ATOM 203 CD ARG A 23 -3.502 3.108 -4.724 1.00 0.00 C ATOM 204 NE ARG A 23 -4.420 4.252 -4.731 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.045 4.714 -5.808 1.00 0.00 C ATOM 206 NH1 ARG A 23 -4.894 4.129 -6.984 1.00 0.00 N ATOM 207 NH2 ARG A 23 -5.823 5.772 -5.706 1.00 0.00 N ATOM 0 H ARG A 23 -2.399 5.372 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.043 2.704 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.651 5.124 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.931 5.083 -3.680 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.815 4.106 -5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.396 2.697 -4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.669 2.499 -5.612 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.711 2.476 -3.860 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.591 4.727 -3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.291 3.311 -7.073 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.381 4.495 -7.802 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.943 6.232 -4.803 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.306 6.131 -6.530 1.00 0.00 H new ATOM 221 N ALA A 24 0.519 2.520 -2.663 1.00 0.00 N ATOM 222 CA ALA A 24 1.948 2.236 -2.520 1.00 0.00 C ATOM 223 C ALA A 24 2.266 1.713 -1.118 1.00 0.00 C ATOM 224 O ALA A 24 2.730 0.584 -0.964 1.00 0.00 O ATOM 225 CB ALA A 24 2.766 3.485 -2.842 1.00 0.00 C ATOM 0 H ALA A 24 0.035 1.925 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 24 2.220 1.454 -3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.828 3.263 -2.733 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.564 3.798 -3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.491 4.287 -2.157 1.00 0.00 H new ATOM 231 N GLU A 25 1.987 2.528 -0.101 1.00 0.00 N ATOM 232 CA GLU A 25 2.218 2.151 1.294 1.00 0.00 C ATOM 233 C GLU A 25 1.510 0.840 1.628 1.00 0.00 C ATOM 234 O GLU A 25 2.125 -0.089 2.160 1.00 0.00 O ATOM 235 CB GLU A 25 1.730 3.268 2.224 1.00 0.00 C ATOM 236 CG GLU A 25 2.450 3.311 3.563 1.00 0.00 C ATOM 237 CD GLU A 25 2.380 4.675 4.220 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.200 5.547 3.864 1.00 0.00 O ATOM 239 OE2 GLU A 25 1.506 4.871 5.090 1.00 0.00 O ATOM 0 H GLU A 25 1.597 3.463 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 25 3.288 2.006 1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.858 4.227 1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.662 3.140 2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.013 2.568 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.494 3.035 3.419 1.00 0.00 H new ATOM 246 N GLN A 26 0.216 0.764 1.301 1.00 0.00 N ATOM 247 CA GLN A 26 -0.577 -0.440 1.556 1.00 0.00 C ATOM 248 C GLN A 26 0.075 -1.688 0.947 1.00 0.00 C ATOM 249 O GLN A 26 -0.098 -2.790 1.461 1.00 0.00 O ATOM 250 CB GLN A 26 -2.006 -0.271 1.019 1.00 0.00 C ATOM 251 CG GLN A 26 -2.083 0.030 -0.475 1.00 0.00 C ATOM 252 CD GLN A 26 -2.415 -1.192 -1.306 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.478 -1.610 -2.144 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.505 -1.748 -1.208 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.303 1.523 0.859 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.620 -0.579 2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.569 -1.182 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.494 0.535 1.566 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.838 0.797 -0.648 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.130 0.441 -0.807 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.200 -1.395 -0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.715 -2.563 -1.784 1.00 0.00 H new ATOM 263 N LEU A 27 0.833 -1.510 -0.139 1.00 0.00 N ATOM 264 CA LEU A 27 1.512 -2.628 -0.793 1.00 0.00 C ATOM 265 C LEU A 27 2.966 -2.718 -0.353 1.00 0.00 C ATOM 266 O LEU A 27 3.442 -3.799 -0.024 1.00 0.00 O ATOM 267 CB LEU A 27 1.425 -2.502 -2.319 1.00 0.00 C ATOM 268 CG LEU A 27 2.416 -3.361 -3.106 1.00 0.00 C ATOM 269 CD1 LEU A 27 2.179 -4.835 -2.827 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.300 -3.076 -4.595 1.00 0.00 C ATOM 0 H LEU A 27 0.990 -0.604 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 27 1.006 -3.545 -0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.414 -2.765 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.581 -1.458 -2.590 1.00 0.00 H new ATOM 0 HG LEU A 27 3.426 -3.107 -2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.893 -5.432 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.309 -5.029 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.165 -5.103 -3.123 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.012 -3.695 -5.141 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.289 -3.304 -4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.516 -2.024 -4.782 1.00 0.00 H new ATOM 282 N ALA A 28 3.672 -1.591 -0.333 1.00 0.00 N ATOM 283 CA ALA A 28 5.068 -1.593 0.097 1.00 0.00 C ATOM 284 C ALA A 28 5.202 -2.298 1.445 1.00 0.00 C ATOM 285 O ALA A 28 6.151 -3.055 1.674 1.00 0.00 O ATOM 286 CB ALA A 28 5.610 -0.171 0.166 1.00 0.00 C ATOM 0 H ALA A 28 3.308 -0.678 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 28 5.661 -2.140 -0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.651 -0.194 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.545 0.291 -0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.022 0.408 0.878 1.00 0.00 H new ATOM 292 N GLN A 29 4.224 -2.069 2.324 1.00 0.00 N ATOM 293 CA GLN A 29 4.207 -2.703 3.638 1.00 0.00 C ATOM 294 C GLN A 29 3.643 -4.122 3.548 1.00 0.00 C ATOM 295 O GLN A 29 4.094 -5.026 4.252 1.00 0.00 O ATOM 296 CB GLN A 29 3.379 -1.865 4.611 1.00 0.00 C ATOM 297 CG GLN A 29 4.010 -0.520 4.926 1.00 0.00 C ATOM 298 CD GLN A 29 5.139 -0.631 5.925 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.935 -1.012 7.075 1.00 0.00 O ATOM 300 NE2 GLN A 29 6.342 -0.303 5.492 1.00 0.00 N ATOM 0 H GLN A 29 3.434 -1.448 2.147 1.00 0.00 H new ATOM 0 HA GLN A 29 5.231 -2.766 4.006 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.387 -1.704 4.189 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.245 -2.423 5.538 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.386 -0.074 4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.247 0.153 5.318 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.470 0.009 4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.144 -0.361 6.120 1.00 0.00 H new ATOM 309 N GLU A 30 2.661 -4.310 2.664 1.00 0.00 N ATOM 310 CA GLU A 30 2.035 -5.615 2.464 1.00 0.00 C ATOM 311 C GLU A 30 2.940 -6.553 1.680 1.00 0.00 C ATOM 312 O GLU A 30 2.977 -7.738 1.968 1.00 0.00 O ATOM 313 CB GLU A 30 0.687 -5.468 1.760 1.00 0.00 C ATOM 314 CG GLU A 30 -0.034 -6.790 1.552 1.00 0.00 C ATOM 315 CD GLU A 30 -1.541 -6.688 1.725 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.176 -5.767 1.209 1.00 0.00 O ATOM 0 H GLU A 30 2.282 -3.570 2.073 1.00 0.00 H new ATOM 0 HA GLU A 30 1.869 -6.052 3.449 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.051 -4.804 2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.841 -4.991 0.792 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.185 -7.162 0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.357 -7.524 2.257 1.00 0.00 H new ATOM 323 N ALA A 31 3.689 -6.040 0.710 1.00 0.00 N ATOM 324 CA ALA A 31 4.590 -6.892 -0.051 1.00 0.00 C ATOM 325 C ALA A 31 5.508 -7.637 0.910 1.00 0.00 C ATOM 326 O ALA A 31 5.707 -8.845 0.786 1.00 0.00 O ATOM 327 CB ALA A 31 5.384 -6.072 -1.059 1.00 0.00 C ATOM 0 H ALA A 31 3.690 -5.057 0.437 1.00 0.00 H new ATOM 0 HA ALA A 31 4.010 -7.622 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.051 -6.729 -1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.698 -5.580 -1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.972 -5.319 -0.533 1.00 0.00 H new ATOM 333 N HIS A 32 6.017 -6.913 1.903 1.00 0.00 N ATOM 334 CA HIS A 32 6.877 -7.509 2.924 1.00 0.00 C ATOM 335 C HIS A 32 6.138 -8.635 3.669 1.00 0.00 C ATOM 336 O HIS A 32 6.774 -9.536 4.230 1.00 0.00 O ATOM 337 CB HIS A 32 7.358 -6.422 3.903 1.00 0.00 C ATOM 338 CG HIS A 32 7.623 -6.910 5.297 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.773 -7.311 6.270 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.891 -7.027 5.826 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.532 -7.661 7.358 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.808 -7.481 7.065 1.00 0.00 N flip ATOM 0 H HIS A 32 5.850 -5.914 2.023 1.00 0.00 H new ATOM 0 HA HIS A 32 7.748 -7.949 2.439 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.271 -5.975 3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.608 -5.632 3.945 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.808 -6.786 5.309 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.149 -8.024 8.300 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.595 -7.662 7.688 1.00 0.00 H new ATOM 351 N LYS A 33 4.800 -8.583 3.660 1.00 0.00 N ATOM 352 CA LYS A 33 3.973 -9.595 4.320 1.00 0.00 C ATOM 353 C LYS A 33 3.436 -10.610 3.305 1.00 0.00 C ATOM 354 O LYS A 33 3.458 -11.818 3.553 1.00 0.00 O ATOM 355 CB LYS A 33 2.825 -8.917 5.104 1.00 0.00 C ATOM 356 CG LYS A 33 1.596 -8.548 4.280 1.00 0.00 C ATOM 357 CD LYS A 33 0.359 -9.300 4.749 1.00 0.00 C ATOM 358 CE LYS A 33 -0.790 -9.161 3.763 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.262 -7.782 3.679 1.00 0.00 N ATOM 0 H LYS A 33 4.267 -7.845 3.199 1.00 0.00 H new ATOM 0 HA LYS A 33 4.592 -10.143 5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.515 -9.584 5.909 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.213 -8.012 5.572 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.419 -7.475 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.781 -8.771 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.602 -10.355 4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.050 -8.921 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.467 -9.496 2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.612 -9.810 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.884 -7.678 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.790 -7.543 4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.448 -7.142 3.582 1.00 0.00 H new ATOM 371 N ASN A 34 2.968 -10.116 2.159 1.00 0.00 N ATOM 372 CA ASN A 34 2.441 -10.980 1.110 1.00 0.00 C ATOM 373 C ASN A 34 3.528 -11.901 0.564 1.00 0.00 C ATOM 374 O ASN A 34 3.267 -13.071 0.285 1.00 0.00 O ATOM 375 CB ASN A 34 1.827 -10.154 -0.023 1.00 0.00 C ATOM 376 CG ASN A 34 0.438 -10.634 -0.387 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.537 -9.907 -0.239 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.336 -11.868 -0.861 1.00 0.00 N ATOM 0 H ASN A 34 2.944 -9.121 1.936 1.00 0.00 H new ATOM 0 HA ASN A 34 1.657 -11.596 1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.782 -9.107 0.275 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.471 -10.208 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.578 -12.242 -1.117 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.171 -12.443 -0.970 1.00 0.00 H new ATOM 385 N ARG A 35 4.753 -11.380 0.434 1.00 0.00 N ATOM 386 CA ARG A 35 5.870 -12.182 -0.054 1.00 0.00 C ATOM 387 C ARG A 35 6.125 -13.367 0.885 1.00 0.00 C ATOM 388 O ARG A 35 6.599 -14.416 0.452 1.00 0.00 O ATOM 389 CB ARG A 35 7.120 -11.315 -0.196 1.00 0.00 C ATOM 390 CG ARG A 35 6.934 -10.151 -1.161 1.00 0.00 C ATOM 391 CD ARG A 35 7.278 -10.532 -2.591 1.00 0.00 C ATOM 392 NE ARG A 35 8.672 -10.957 -2.717 1.00 0.00 N ATOM 393 CZ ARG A 35 9.601 -10.330 -3.432 1.00 0.00 C ATOM 394 NH1 ARG A 35 9.320 -9.225 -4.099 1.00 0.00 N ATOM 395 NH2 ARG A 35 10.825 -10.814 -3.473 1.00 0.00 N ATOM 0 H ARG A 35 4.991 -10.414 0.659 1.00 0.00 H new ATOM 0 HA ARG A 35 5.618 -12.579 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.398 -10.926 0.784 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.948 -11.935 -0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.901 -9.806 -1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.562 -9.317 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.621 -11.337 -2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.096 -9.682 -3.248 1.00 0.00 H new ATOM 0 HE ARG A 35 8.953 -11.800 -2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.377 -8.838 -4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.047 -8.758 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.055 -11.664 -2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.543 -10.339 -4.019 1.00 0.00 H new ATOM 409 N LYS A 36 5.777 -13.199 2.169 1.00 0.00 N ATOM 410 CA LYS A 36 5.937 -14.256 3.159 1.00 0.00 C ATOM 411 C LYS A 36 4.832 -15.297 3.010 1.00 0.00 C ATOM 412 O LYS A 36 5.097 -16.494 2.897 1.00 0.00 O ATOM 413 CB LYS A 36 5.892 -13.668 4.563 1.00 0.00 C ATOM 414 CG LYS A 36 6.760 -12.441 4.746 1.00 0.00 C ATOM 415 CD LYS A 36 8.137 -12.604 4.116 1.00 0.00 C ATOM 416 CE LYS A 36 9.196 -11.827 4.884 1.00 0.00 C ATOM 417 NZ LYS A 36 8.970 -10.350 4.811 1.00 0.00 N ATOM 0 H LYS A 36 5.382 -12.335 2.540 1.00 0.00 H new ATOM 0 HA LYS A 36 6.902 -14.736 2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.861 -13.410 4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.205 -14.431 5.275 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.262 -11.578 4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.873 -12.235 5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.405 -13.660 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.109 -12.259 3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.192 -12.143 5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.181 -12.063 4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.700 -9.916 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.031 -10.162 4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.022 -9.943 5.767 1.00 0.00 H new ATOM 431 N LEU A 37 3.587 -14.817 3.007 1.00 0.00 N ATOM 432 CA LEU A 37 2.410 -15.680 2.868 1.00 0.00 C ATOM 433 C LEU A 37 2.529 -16.639 1.676 1.00 0.00 C ATOM 434 O LEU A 37 1.859 -17.674 1.644 1.00 0.00 O ATOM 435 CB LEU A 37 1.151 -14.822 2.722 1.00 0.00 C ATOM 436 CG LEU A 37 0.694 -14.119 4.001 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.241 -12.700 3.699 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.424 -14.902 4.668 1.00 0.00 C ATOM 0 H LEU A 37 3.366 -13.826 3.100 1.00 0.00 H new ATOM 0 HA LEU A 37 2.343 -16.288 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.331 -14.068 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.339 -15.454 2.363 1.00 0.00 H new ATOM 0 HG LEU A 37 1.540 -14.071 4.687 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.080 -12.217 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.068 -12.139 3.264 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.590 -12.726 2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.737 -14.387 5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.270 -14.981 3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.068 -15.901 4.921 1.00 0.00 H new HETATM 450 N NLE A 38 3.386 -16.305 0.706 1.00 0.00 N HETATM 451 CA NLE A 38 3.586 -17.149 -0.473 1.00 0.00 C HETATM 452 C NLE A 38 3.932 -18.592 -0.085 1.00 0.00 C HETATM 453 O NLE A 38 3.625 -19.527 -0.825 1.00 0.00 O HETATM 454 CB NLE A 38 4.684 -16.564 -1.360 1.00 0.00 C HETATM 455 CG NLE A 38 4.231 -16.271 -2.782 1.00 0.00 C HETATM 456 CD NLE A 38 5.319 -16.599 -3.793 1.00 0.00 C HETATM 457 CE NLE A 38 6.465 -15.616 -3.783 1.00 0.00 C HETATM 0 HG3 NLE A 38 3.337 -16.852 -3.007 1.00 0.00 H new HETATM 0 HG2 NLE A 38 3.958 -15.219 -2.868 1.00 0.00 H new HETATM 0 HE3 NLE A 38 6.091 -14.619 -4.017 1.00 0.00 H new HETATM 0 HE2 NLE A 38 6.928 -15.607 -2.796 1.00 0.00 H new HETATM 0 HE1 NLE A 38 7.204 -15.911 -4.528 1.00 0.00 H new HETATM 0 HD3 NLE A 38 5.705 -17.598 -3.588 1.00 0.00 H new HETATM 0 HD2 NLE A 38 4.881 -16.625 -4.791 1.00 0.00 H new HETATM 0 HB3 NLE A 38 5.051 -15.643 -0.908 1.00 0.00 H new HETATM 0 HB2 NLE A 38 5.522 -17.260 -1.391 1.00 0.00 H new HETATM 0 HA NLE A 38 2.648 -17.171 -1.028 1.00 0.00 H new ATOM 469 N GLU A 39 4.545 -18.764 1.087 1.00 0.00 N ATOM 470 CA GLU A 39 4.905 -20.092 1.581 1.00 0.00 C ATOM 471 C GLU A 39 3.645 -20.883 1.923 1.00 0.00 C ATOM 472 O GLU A 39 3.598 -22.102 1.762 1.00 0.00 O ATOM 473 CB GLU A 39 5.804 -19.973 2.811 1.00 0.00 C ATOM 474 CG GLU A 39 7.235 -20.425 2.568 1.00 0.00 C ATOM 475 CD GLU A 39 8.157 -20.083 3.720 1.00 0.00 C ATOM 476 OE1 GLU A 39 8.290 -20.917 4.638 1.00 0.00 O ATOM 477 OE2 GLU A 39 8.745 -18.981 3.701 1.00 0.00 O ATOM 0 H GLU A 39 4.802 -18.000 1.711 1.00 0.00 H new ATOM 0 HA GLU A 39 5.451 -20.621 0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.812 -18.936 3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.378 -20.566 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.249 -21.502 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.610 -19.959 1.657 1.00 0.00 H new ATOM 484 N ILE A 40 2.621 -20.165 2.379 1.00 0.00 N ATOM 485 CA ILE A 40 1.340 -20.774 2.731 1.00 0.00 C ATOM 486 C ILE A 40 0.397 -20.791 1.528 1.00 0.00 C ATOM 487 O ILE A 40 -0.391 -21.722 1.354 1.00 0.00 O ATOM 488 CB ILE A 40 0.656 -20.030 3.902 1.00 0.00 C ATOM 489 CG1 ILE A 40 1.662 -19.743 5.022 1.00 0.00 C ATOM 490 CG2 ILE A 40 -0.513 -20.843 4.439 1.00 0.00 C ATOM 491 CD1 ILE A 40 1.735 -18.282 5.409 1.00 0.00 C ATOM 0 H ILE A 40 2.654 -19.155 2.514 1.00 0.00 H new ATOM 0 HA ILE A 40 1.551 -21.797 3.043 1.00 0.00 H new ATOM 0 HB ILE A 40 0.277 -19.079 3.527 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.393 -20.330 5.900 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.650 -20.077 4.706 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.983 -20.305 5.262 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.243 -21.000 3.645 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.152 -21.808 4.795 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.467 -18.153 6.207 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.034 -17.691 4.543 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.757 -17.948 5.756 1.00 0.00 H new ATOM 503 N ILE A 41 0.489 -19.751 0.699 1.00 0.00 N ATOM 504 CA ILE A 41 -0.342 -19.634 -0.492 1.00 0.00 C ATOM 505 C ILE A 41 0.520 -19.508 -1.748 1.00 0.00 C ATOM 506 O ILE A 41 0.148 -19.988 -2.820 1.00 0.00 O ATOM 507 CB ILE A 41 -1.292 -18.419 -0.392 1.00 0.00 C ATOM 508 CG1 ILE A 41 -2.160 -18.320 -1.644 1.00 0.00 C ATOM 509 CG2 ILE A 41 -0.506 -17.130 -0.188 1.00 0.00 C ATOM 510 CD1 ILE A 41 -3.508 -17.678 -1.399 1.00 0.00 C ATOM 0 H ILE A 41 1.136 -18.974 0.835 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.941 -20.542 -0.562 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.939 -18.563 0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.626 -17.746 -2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.312 -19.320 -2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.197 -16.289 -0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.073 -17.199 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.169 -16.978 -1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.069 -17.642 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.062 -18.264 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.366 -16.665 -1.022 1.00 0.00 H new TER 522 ILE A 41