USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=1 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= -0.431 X(o=-0.43,f=-0.43) USER MOD Single : A 26 GLN : amide:sc= -4.58 K(o=-4.6,f=-12!) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 32 HIS : no HD1:sc= -1.88! X(o=-1.9!,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -13.6! (180deg=-14.8!) USER MOD Single : A 34 ASN : amide:sc= -0.629 X(o=-0.63,f=-0.7) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -7.325 18.828 -6.278 1.00 0.00 N HETATM 2 CA DPN A 12 -6.988 19.751 -5.151 1.00 0.00 C HETATM 3 C DPN A 12 -5.859 19.180 -4.294 1.00 0.00 C HETATM 4 O DPN A 12 -5.549 17.991 -4.379 1.00 0.00 O HETATM 5 CB DPN A 12 -8.238 19.980 -4.283 1.00 0.00 C HETATM 6 CG DPN A 12 -9.543 19.801 -5.010 1.00 0.00 C HETATM 7 CD1 DPN A 12 -10.055 20.816 -5.804 1.00 0.00 C HETATM 8 CD2 DPN A 12 -10.253 18.617 -4.902 1.00 0.00 C HETATM 9 CE1 DPN A 12 -11.250 20.652 -6.475 1.00 0.00 C HETATM 10 CE2 DPN A 12 -11.449 18.447 -5.572 1.00 0.00 C HETATM 11 CZ DPN A 12 -11.949 19.466 -6.360 1.00 0.00 C HETATM 0 HZ DPN A 12 -12.893 19.334 -6.890 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -11.998 17.510 -5.479 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -11.642 21.458 -7.095 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -9.864 17.810 -4.281 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -9.508 21.754 -5.899 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.210 19.292 -3.438 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -8.200 20.989 -3.873 1.00 0.00 H new HETATM 0 HA DPN A 12 -6.651 20.700 -5.569 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.063 19.076 -6.937 1.00 0.00 H new HETATM 0 H DPN A 12 -6.817 17.950 -6.387 1.00 0.00 H new ATOM 23 N HIS A 13 -5.252 20.031 -3.466 1.00 0.00 N ATOM 24 CA HIS A 13 -4.165 19.602 -2.589 1.00 0.00 C ATOM 25 C HIS A 13 -4.679 18.671 -1.498 1.00 0.00 C ATOM 26 O HIS A 13 -5.890 18.493 -1.328 1.00 0.00 O ATOM 27 CB HIS A 13 -3.442 20.801 -1.950 1.00 0.00 C ATOM 28 CG HIS A 13 -4.296 22.016 -1.755 1.00 0.00 C ATOM 29 ND1 HIS A 13 -4.227 23.122 -2.572 1.00 0.00 N ATOM 30 CD2 HIS A 13 -5.244 22.293 -0.830 1.00 0.00 C ATOM 31 CE1 HIS A 13 -5.094 24.028 -2.160 1.00 0.00 C ATOM 32 NE2 HIS A 13 -5.727 23.551 -1.103 1.00 0.00 N ATOM 0 H HIS A 13 -5.495 21.018 -3.385 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.450 19.062 -3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.044 20.494 -0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.590 21.069 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.562 21.646 -0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.258 24.996 -2.611 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.454 24.036 -0.577 1.00 0.00 H new ATOM 41 N LEU A 14 -3.739 18.081 -0.774 1.00 0.00 N ATOM 42 CA LEU A 14 -4.044 17.147 0.318 1.00 0.00 C ATOM 43 C LEU A 14 -4.661 15.848 -0.209 1.00 0.00 C ATOM 44 O LEU A 14 -4.113 14.768 0.005 1.00 0.00 O ATOM 45 CB LEU A 14 -4.978 17.801 1.343 1.00 0.00 C ATOM 46 CG LEU A 14 -4.316 18.822 2.267 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.343 19.810 2.793 1.00 0.00 C ATOM 48 CD2 LEU A 14 -3.616 18.120 3.419 1.00 0.00 C ATOM 0 H LEU A 14 -2.741 18.231 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.103 16.896 0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.791 18.292 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.426 17.018 1.955 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.571 19.373 1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.853 20.529 3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.803 20.336 1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.111 19.274 3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.150 18.862 4.068 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.344 17.544 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.852 17.450 3.026 1.00 0.00 H new ATOM 60 N LEU A 15 -5.799 15.961 -0.901 1.00 0.00 N ATOM 61 CA LEU A 15 -6.496 14.800 -1.465 1.00 0.00 C ATOM 62 C LEU A 15 -5.519 13.825 -2.129 1.00 0.00 C ATOM 63 O LEU A 15 -5.521 12.630 -1.824 1.00 0.00 O ATOM 64 CB LEU A 15 -7.548 15.259 -2.482 1.00 0.00 C ATOM 65 CG LEU A 15 -8.872 15.740 -1.880 1.00 0.00 C ATOM 66 CD1 LEU A 15 -8.840 17.242 -1.647 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.034 15.368 -2.785 1.00 0.00 C ATOM 0 H LEU A 15 -6.260 16.852 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.988 14.277 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.124 16.066 -3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.756 14.434 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.011 15.246 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.789 17.564 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.030 17.486 -0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.677 17.754 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.967 15.717 -2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.899 15.834 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.071 14.285 -2.902 1.00 0.00 H new ATOM 79 N ARG A 16 -4.680 14.343 -3.030 1.00 0.00 N ATOM 80 CA ARG A 16 -3.698 13.510 -3.726 1.00 0.00 C ATOM 81 C ARG A 16 -2.774 12.805 -2.737 1.00 0.00 C ATOM 82 O ARG A 16 -2.549 11.603 -2.846 1.00 0.00 O ATOM 83 CB ARG A 16 -2.894 14.339 -4.742 1.00 0.00 C ATOM 84 CG ARG A 16 -1.780 15.183 -4.136 1.00 0.00 C ATOM 85 CD ARG A 16 -0.684 15.466 -5.151 1.00 0.00 C ATOM 86 NE ARG A 16 0.240 14.336 -5.282 1.00 0.00 N ATOM 87 CZ ARG A 16 1.472 14.426 -5.771 1.00 0.00 C ATOM 88 NH1 ARG A 16 1.941 15.584 -6.197 1.00 0.00 N ATOM 89 NH2 ARG A 16 2.237 13.355 -5.838 1.00 0.00 N ATOM 0 H ARG A 16 -4.661 15.328 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.242 12.742 -4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.460 13.663 -5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.579 14.996 -5.277 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.192 16.124 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.356 14.665 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.133 15.683 -6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.130 16.355 -4.850 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.085 13.418 -4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.356 16.419 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.888 15.644 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.884 12.455 -5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.183 13.426 -6.214 1.00 0.00 H new ATOM 103 N GLU A 17 -2.270 13.547 -1.758 1.00 0.00 N ATOM 104 CA GLU A 17 -1.394 12.987 -0.742 1.00 0.00 C ATOM 105 C GLU A 17 -2.132 11.930 0.075 1.00 0.00 C ATOM 106 O GLU A 17 -1.558 10.911 0.463 1.00 0.00 O ATOM 107 CB GLU A 17 -0.874 14.109 0.160 1.00 0.00 C ATOM 108 CG GLU A 17 0.644 14.223 0.185 1.00 0.00 C ATOM 109 CD GLU A 17 1.288 13.324 1.218 1.00 0.00 C ATOM 110 OE1 GLU A 17 1.294 13.697 2.410 1.00 0.00 O ATOM 111 OE2 GLU A 17 1.790 12.249 0.834 1.00 0.00 O ATOM 0 H GLU A 17 -2.456 14.544 -1.648 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.546 12.503 -1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.295 15.057 -0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.233 13.942 1.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.038 13.975 -0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.922 15.257 0.388 1.00 0.00 H new ATOM 118 N VAL A 18 -3.419 12.170 0.305 1.00 0.00 N ATOM 119 CA VAL A 18 -4.250 11.234 1.051 1.00 0.00 C ATOM 120 C VAL A 18 -4.511 9.977 0.230 1.00 0.00 C ATOM 121 O VAL A 18 -4.349 8.856 0.721 1.00 0.00 O ATOM 122 CB VAL A 18 -5.590 11.872 1.466 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.517 10.842 2.095 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.360 13.034 2.421 1.00 0.00 C ATOM 0 H VAL A 18 -3.909 13.006 -0.015 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.705 10.966 1.956 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.070 12.254 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.454 11.321 2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.718 10.047 1.377 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.044 10.420 2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.319 13.470 2.701 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.850 12.675 3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.746 13.791 1.932 1.00 0.00 H new ATOM 134 N LEU A 19 -4.896 10.164 -1.032 1.00 0.00 N ATOM 135 CA LEU A 19 -5.153 9.027 -1.909 1.00 0.00 C ATOM 136 C LEU A 19 -3.855 8.305 -2.258 1.00 0.00 C ATOM 137 O LEU A 19 -3.876 7.115 -2.589 1.00 0.00 O ATOM 138 CB LEU A 19 -5.907 9.453 -3.177 1.00 0.00 C ATOM 139 CG LEU A 19 -5.187 10.471 -4.060 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.345 9.770 -5.113 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.188 11.407 -4.717 1.00 0.00 C ATOM 0 H LEU A 19 -5.035 11.078 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.793 8.330 -1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.113 8.563 -3.772 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.870 9.870 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.523 11.061 -3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.841 10.514 -5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.601 9.140 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.987 9.152 -5.741 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.658 12.126 -5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.877 10.829 -5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.748 11.939 -3.948 1.00 0.00 H new ATOM 153 N GLU A 20 -2.727 9.013 -2.151 1.00 0.00 N ATOM 154 CA GLU A 20 -1.431 8.431 -2.417 1.00 0.00 C ATOM 155 C GLU A 20 -0.931 7.682 -1.188 1.00 0.00 C ATOM 156 O GLU A 20 -0.194 6.711 -1.310 1.00 0.00 O ATOM 157 CB GLU A 20 -0.452 9.525 -2.803 1.00 0.00 C ATOM 158 CG GLU A 20 -0.229 9.632 -4.298 1.00 0.00 C ATOM 159 CD GLU A 20 0.342 10.969 -4.711 1.00 0.00 C ATOM 160 OE1 GLU A 20 -0.388 11.978 -4.641 1.00 0.00 O ATOM 161 OE2 GLU A 20 1.523 11.015 -5.114 1.00 0.00 O ATOM 0 H GLU A 20 -2.698 9.996 -1.879 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.517 7.723 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.820 10.480 -2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.503 9.337 -2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.447 8.839 -4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.175 9.471 -4.814 1.00 0.00 H new HETATM 168 N NLE A 21 -1.367 8.126 -0.005 1.00 0.00 N HETATM 169 CA NLE A 21 -0.985 7.475 1.248 1.00 0.00 C HETATM 170 C NLE A 21 -1.610 6.089 1.312 1.00 0.00 C HETATM 171 O NLE A 21 -0.980 5.125 1.739 1.00 0.00 O HETATM 172 CB NLE A 21 -1.427 8.312 2.451 1.00 0.00 C HETATM 173 CG NLE A 21 -0.492 8.194 3.647 1.00 0.00 C HETATM 174 CD NLE A 21 0.830 8.903 3.400 1.00 0.00 C HETATM 175 CE NLE A 21 0.671 10.302 2.855 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.973 8.618 4.528 1.00 0.00 H new HETATM 0 HG2 NLE A 21 -0.306 7.142 3.861 1.00 0.00 H new HETATM 0 HE3 NLE A 21 0.139 10.264 1.904 1.00 0.00 H new HETATM 0 HE2 NLE A 21 0.105 10.906 3.564 1.00 0.00 H new HETATM 0 HE1 NLE A 21 1.654 10.747 2.703 1.00 0.00 H new HETATM 0 HD3 NLE A 21 1.390 8.947 4.334 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.424 8.314 2.700 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.492 9.358 2.152 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.429 8.003 2.751 1.00 0.00 H new HETATM 0 HA NLE A 21 0.101 7.383 1.280 1.00 0.00 H new ATOM 187 N ALA A 22 -2.854 5.991 0.847 1.00 0.00 N ATOM 188 CA ALA A 22 -3.553 4.714 0.815 1.00 0.00 C ATOM 189 C ALA A 22 -3.064 3.872 -0.368 1.00 0.00 C ATOM 190 O ALA A 22 -3.222 2.651 -0.375 1.00 0.00 O ATOM 191 CB ALA A 22 -5.059 4.928 0.742 1.00 0.00 C ATOM 0 H ALA A 22 -3.394 6.779 0.489 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.334 4.174 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.563 3.962 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.390 5.489 1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.304 5.487 -0.161 1.00 0.00 H new ATOM 197 N ARG A 23 -2.455 4.534 -1.358 1.00 0.00 N ATOM 198 CA ARG A 23 -1.930 3.861 -2.528 1.00 0.00 C ATOM 199 C ARG A 23 -0.487 3.427 -2.286 1.00 0.00 C ATOM 200 O ARG A 23 0.231 4.055 -1.509 1.00 0.00 O ATOM 201 CB ARG A 23 -1.993 4.810 -3.715 1.00 0.00 C ATOM 202 CG ARG A 23 -2.651 4.215 -4.953 1.00 0.00 C ATOM 203 CD ARG A 23 -3.888 5.003 -5.369 1.00 0.00 C ATOM 204 NE ARG A 23 -4.708 5.403 -4.215 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.945 4.984 -3.970 1.00 0.00 C ATOM 206 NH1 ARG A 23 -6.552 4.139 -4.785 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.575 5.416 -2.897 1.00 0.00 N ATOM 0 H ARG A 23 -2.318 5.545 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.528 2.973 -2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.540 5.706 -3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.981 5.123 -3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.935 4.202 -5.775 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.929 3.180 -4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.582 5.892 -5.920 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.490 4.399 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.293 6.055 -3.549 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.071 3.798 -5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.502 3.828 -4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.113 6.067 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.525 5.100 -2.701 1.00 0.00 H new ATOM 221 N ALA A 24 -0.066 2.356 -2.950 1.00 0.00 N ATOM 222 CA ALA A 24 1.299 1.844 -2.801 1.00 0.00 C ATOM 223 C ALA A 24 1.567 1.324 -1.382 1.00 0.00 C ATOM 224 O ALA A 24 1.939 0.164 -1.203 1.00 0.00 O ATOM 225 CB ALA A 24 2.305 2.930 -3.174 1.00 0.00 C ATOM 0 H ALA A 24 -0.647 1.823 -3.597 1.00 0.00 H new ATOM 0 HA ALA A 24 1.414 0.998 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.317 2.542 -3.061 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.146 3.233 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.171 3.791 -2.519 1.00 0.00 H new ATOM 231 N GLU A 25 1.377 2.188 -0.386 1.00 0.00 N ATOM 232 CA GLU A 25 1.608 1.834 1.017 1.00 0.00 C ATOM 233 C GLU A 25 0.806 0.602 1.450 1.00 0.00 C ATOM 234 O GLU A 25 1.321 -0.246 2.182 1.00 0.00 O ATOM 235 CB GLU A 25 1.272 3.024 1.919 1.00 0.00 C ATOM 236 CG GLU A 25 2.485 3.875 2.278 1.00 0.00 C ATOM 237 CD GLU A 25 2.122 5.313 2.594 1.00 0.00 C ATOM 238 OE1 GLU A 25 1.748 5.588 3.753 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.218 6.164 1.684 1.00 0.00 O ATOM 0 H GLU A 25 1.061 3.148 -0.525 1.00 0.00 H new ATOM 0 HA GLU A 25 2.664 1.582 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.533 3.651 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.811 2.656 2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.990 3.435 3.138 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.193 3.858 1.450 1.00 0.00 H new ATOM 246 N GLN A 26 -0.448 0.498 0.997 1.00 0.00 N ATOM 247 CA GLN A 26 -1.295 -0.639 1.352 1.00 0.00 C ATOM 248 C GLN A 26 -0.702 -1.966 0.854 1.00 0.00 C ATOM 249 O GLN A 26 -0.993 -3.025 1.408 1.00 0.00 O ATOM 250 CB GLN A 26 -2.714 -0.429 0.806 1.00 0.00 C ATOM 251 CG GLN A 26 -2.942 -0.959 -0.605 1.00 0.00 C ATOM 252 CD GLN A 26 -1.947 -0.429 -1.618 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.491 0.703 -1.527 1.00 0.00 O ATOM 254 NE2 GLN A 26 -1.603 -1.253 -2.596 1.00 0.00 N ATOM 0 H GLN A 26 -0.894 1.184 0.388 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.343 -0.699 2.439 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.422 -0.912 1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.939 0.637 0.819 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.887 -2.048 -0.589 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.950 -0.695 -0.925 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.005 -2.190 -2.639 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.937 -0.951 -3.307 1.00 0.00 H new ATOM 263 N LEU A 27 0.140 -1.901 -0.182 1.00 0.00 N ATOM 264 CA LEU A 27 0.777 -3.094 -0.728 1.00 0.00 C ATOM 265 C LEU A 27 2.263 -3.116 -0.394 1.00 0.00 C ATOM 266 O LEU A 27 2.786 -4.148 -0.002 1.00 0.00 O ATOM 267 CB LEU A 27 0.573 -3.172 -2.243 1.00 0.00 C ATOM 268 CG LEU A 27 1.411 -4.228 -2.964 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.087 -5.618 -2.443 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.176 -4.151 -4.462 1.00 0.00 C ATOM 0 H LEU A 27 0.393 -1.034 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 27 0.308 -3.965 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.480 -3.371 -2.441 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.799 -2.197 -2.674 1.00 0.00 H new ATOM 0 HG LEU A 27 2.464 -4.029 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.694 -6.355 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.303 -5.666 -1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.031 -5.832 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.778 -4.908 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.121 -4.327 -4.674 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.459 -3.163 -4.824 1.00 0.00 H new ATOM 282 N ALA A 28 2.944 -1.980 -0.534 1.00 0.00 N ATOM 283 CA ALA A 28 4.370 -1.915 -0.217 1.00 0.00 C ATOM 284 C ALA A 28 4.643 -2.534 1.155 1.00 0.00 C ATOM 285 O ALA A 28 5.633 -3.243 1.341 1.00 0.00 O ATOM 286 CB ALA A 28 4.865 -0.475 -0.275 1.00 0.00 C ATOM 0 H ALA A 28 2.539 -1.103 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 28 4.918 -2.491 -0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.928 -0.446 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.707 -0.076 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.314 0.128 0.447 1.00 0.00 H new ATOM 292 N GLN A 29 3.738 -2.287 2.102 1.00 0.00 N ATOM 293 CA GLN A 29 3.859 -2.846 3.445 1.00 0.00 C ATOM 294 C GLN A 29 3.319 -4.277 3.477 1.00 0.00 C ATOM 295 O GLN A 29 3.852 -5.138 4.177 1.00 0.00 O ATOM 296 CB GLN A 29 3.105 -1.974 4.451 1.00 0.00 C ATOM 297 CG GLN A 29 3.557 -0.522 4.457 1.00 0.00 C ATOM 298 CD GLN A 29 4.936 -0.331 5.061 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.464 -1.210 5.742 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.532 0.825 4.817 1.00 0.00 N ATOM 0 H GLN A 29 2.913 -1.703 1.962 1.00 0.00 H new ATOM 0 HA GLN A 29 4.914 -2.866 3.719 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.039 -2.013 4.226 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.235 -2.391 5.450 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.559 -0.144 3.435 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.836 0.075 5.016 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.064 1.530 4.248 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.460 1.011 5.198 1.00 0.00 H new ATOM 309 N GLU A 30 2.260 -4.524 2.701 1.00 0.00 N ATOM 310 CA GLU A 30 1.645 -5.846 2.625 1.00 0.00 C ATOM 311 C GLU A 30 2.497 -6.822 1.828 1.00 0.00 C ATOM 312 O GLU A 30 2.554 -7.997 2.167 1.00 0.00 O ATOM 313 CB GLU A 30 0.243 -5.762 2.021 1.00 0.00 C ATOM 314 CG GLU A 30 -0.623 -6.953 2.390 1.00 0.00 C ATOM 315 CD GLU A 30 -1.630 -6.636 3.483 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.820 -6.472 3.210 1.00 0.00 O ATOM 0 H GLU A 30 1.811 -3.820 2.115 1.00 0.00 H new ATOM 0 HA GLU A 30 1.569 -6.221 3.646 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.241 -4.846 2.361 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.322 -5.697 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.154 -7.298 1.503 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.016 -7.773 2.718 1.00 0.00 H new ATOM 323 N ALA A 31 3.174 -6.345 0.786 1.00 0.00 N ATOM 324 CA ALA A 31 4.030 -7.212 -0.014 1.00 0.00 C ATOM 325 C ALA A 31 5.042 -7.911 0.886 1.00 0.00 C ATOM 326 O ALA A 31 5.302 -9.105 0.735 1.00 0.00 O ATOM 327 CB ALA A 31 4.719 -6.412 -1.112 1.00 0.00 C ATOM 0 H ALA A 31 3.146 -5.373 0.479 1.00 0.00 H new ATOM 0 HA ALA A 31 3.420 -7.975 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.354 -7.074 -1.700 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.967 -5.961 -1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.329 -5.628 -0.663 1.00 0.00 H new ATOM 333 N HIS A 32 5.570 -7.165 1.857 1.00 0.00 N ATOM 334 CA HIS A 32 6.518 -7.714 2.825 1.00 0.00 C ATOM 335 C HIS A 32 5.855 -8.842 3.634 1.00 0.00 C ATOM 336 O HIS A 32 6.533 -9.745 4.130 1.00 0.00 O ATOM 337 CB HIS A 32 7.027 -6.588 3.745 1.00 0.00 C ATOM 338 CG HIS A 32 7.489 -7.034 5.100 1.00 0.00 C ATOM 339 ND1 HIS A 32 8.795 -6.926 5.522 1.00 0.00 N ATOM 340 CD2 HIS A 32 6.804 -7.563 6.141 1.00 0.00 C ATOM 341 CE1 HIS A 32 8.895 -7.368 6.762 1.00 0.00 C ATOM 342 NE2 HIS A 32 7.699 -7.760 7.165 1.00 0.00 N ATOM 0 H HIS A 32 5.356 -6.177 1.993 1.00 0.00 H new ATOM 0 HA HIS A 32 7.373 -8.140 2.299 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.851 -6.078 3.247 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.230 -5.856 3.873 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.748 -7.789 6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.801 -7.403 7.348 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.477 -8.145 8.083 1.00 0.00 H new ATOM 351 N LYS A 33 4.521 -8.794 3.729 1.00 0.00 N ATOM 352 CA LYS A 33 3.750 -9.809 4.432 1.00 0.00 C ATOM 353 C LYS A 33 3.286 -10.862 3.434 1.00 0.00 C ATOM 354 O LYS A 33 3.511 -12.059 3.623 1.00 0.00 O ATOM 355 CB LYS A 33 2.536 -9.171 5.113 1.00 0.00 C ATOM 356 CG LYS A 33 1.613 -10.178 5.768 1.00 0.00 C ATOM 357 CD LYS A 33 0.337 -10.313 4.967 1.00 0.00 C ATOM 358 CE LYS A 33 -0.777 -9.464 5.547 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.361 -8.622 4.520 1.00 0.00 N ATOM 0 H LYS A 33 3.954 -8.051 3.320 1.00 0.00 H new ATOM 0 HA LYS A 33 4.375 -10.274 5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.882 -8.463 5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.973 -8.600 4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.110 -11.145 5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.381 -9.862 6.785 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.522 -10.017 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.027 -11.358 4.948 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.544 -10.106 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.387 -8.845 6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.260 -8.229 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.707 -7.845 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.535 -9.188 3.665 1.00 0.00 H new ATOM 371 N ASN A 34 2.654 -10.393 2.357 1.00 0.00 N ATOM 372 CA ASN A 34 2.172 -11.273 1.298 1.00 0.00 C ATOM 373 C ASN A 34 3.290 -12.191 0.832 1.00 0.00 C ATOM 374 O ASN A 34 3.110 -13.406 0.752 1.00 0.00 O ATOM 375 CB ASN A 34 1.637 -10.451 0.122 1.00 0.00 C ATOM 376 CG ASN A 34 0.656 -11.226 -0.740 1.00 0.00 C ATOM 377 OD1 ASN A 34 0.771 -11.242 -1.961 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.316 -11.869 -0.111 1.00 0.00 N ATOM 0 H ASN A 34 2.465 -9.404 2.197 1.00 0.00 H new ATOM 0 HA ASN A 34 1.359 -11.881 1.694 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.149 -9.554 0.504 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.473 -10.121 -0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.003 -12.402 -0.644 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.377 -11.831 0.906 1.00 0.00 H new ATOM 385 N ARG A 35 4.455 -11.606 0.548 1.00 0.00 N ATOM 386 CA ARG A 35 5.609 -12.377 0.116 1.00 0.00 C ATOM 387 C ARG A 35 5.875 -13.544 1.067 1.00 0.00 C ATOM 388 O ARG A 35 6.345 -14.597 0.645 1.00 0.00 O ATOM 389 CB ARG A 35 6.838 -11.476 0.040 1.00 0.00 C ATOM 390 CG ARG A 35 6.852 -10.591 -1.193 1.00 0.00 C ATOM 391 CD ARG A 35 7.627 -11.231 -2.341 1.00 0.00 C ATOM 392 NE ARG A 35 7.086 -12.550 -2.696 1.00 0.00 N ATOM 393 CZ ARG A 35 7.472 -13.700 -2.145 1.00 0.00 C ATOM 394 NH1 ARG A 35 8.488 -13.743 -1.305 1.00 0.00 N ATOM 395 NH2 ARG A 35 6.852 -14.817 -2.464 1.00 0.00 N ATOM 0 H ARG A 35 4.619 -10.601 0.611 1.00 0.00 H new ATOM 0 HA ARG A 35 5.398 -12.784 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.877 -10.849 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.736 -12.094 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.828 -10.394 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.299 -9.629 -0.945 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.592 -10.577 -3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.675 -11.332 -2.060 1.00 0.00 H new ATOM 0 HE ARG A 35 6.364 -12.588 -3.415 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.991 -12.888 -1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.771 -14.632 -0.892 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.080 -14.799 -3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.144 -15.700 -2.045 1.00 0.00 H new ATOM 409 N LYS A 36 5.557 -13.357 2.350 1.00 0.00 N ATOM 410 CA LYS A 36 5.752 -14.402 3.339 1.00 0.00 C ATOM 411 C LYS A 36 4.661 -15.452 3.220 1.00 0.00 C ATOM 412 O LYS A 36 4.946 -16.640 3.060 1.00 0.00 O ATOM 413 CB LYS A 36 5.772 -13.808 4.750 1.00 0.00 C ATOM 414 CG LYS A 36 6.822 -12.733 4.954 1.00 0.00 C ATOM 415 CD LYS A 36 6.560 -11.938 6.224 1.00 0.00 C ATOM 416 CE LYS A 36 7.754 -11.076 6.607 1.00 0.00 C ATOM 417 NZ LYS A 36 8.807 -11.865 7.316 1.00 0.00 N ATOM 0 H LYS A 36 5.165 -12.492 2.721 1.00 0.00 H new ATOM 0 HA LYS A 36 6.714 -14.879 3.153 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.790 -13.388 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.944 -14.610 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.809 -13.192 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.828 -12.060 4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.685 -11.304 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.329 -12.622 7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.180 -10.626 5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.421 -10.258 7.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.603 -11.241 7.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.408 -12.273 8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.143 -12.630 6.697 1.00 0.00 H new ATOM 431 N LEU A 37 3.408 -15.009 3.267 1.00 0.00 N ATOM 432 CA LEU A 37 2.280 -15.925 3.133 1.00 0.00 C ATOM 433 C LEU A 37 2.325 -16.648 1.787 1.00 0.00 C ATOM 434 O LEU A 37 1.755 -17.730 1.637 1.00 0.00 O ATOM 435 CB LEU A 37 0.952 -15.174 3.288 1.00 0.00 C ATOM 436 CG LEU A 37 0.688 -14.590 4.678 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.743 -14.088 4.781 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.962 -15.623 5.760 1.00 0.00 C ATOM 0 H LEU A 37 3.149 -14.031 3.396 1.00 0.00 H new ATOM 0 HA LEU A 37 2.353 -16.669 3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.925 -14.363 2.560 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.138 -15.854 3.037 1.00 0.00 H new ATOM 0 HG LEU A 37 1.366 -13.749 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.913 -13.676 5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.911 -13.313 4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.432 -14.915 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.767 -15.185 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.312 -16.485 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.003 -15.940 5.705 1.00 0.00 H new HETATM 450 N NLE A 38 3.030 -16.062 0.818 1.00 0.00 N HETATM 451 CA NLE A 38 3.165 -16.669 -0.501 1.00 0.00 C HETATM 452 C NLE A 38 4.161 -17.823 -0.465 1.00 0.00 C HETATM 453 O NLE A 38 4.097 -18.731 -1.293 1.00 0.00 O HETATM 454 CB NLE A 38 3.594 -15.622 -1.526 1.00 0.00 C HETATM 455 CG NLE A 38 2.581 -15.398 -2.637 1.00 0.00 C HETATM 456 CD NLE A 38 2.472 -13.927 -3.001 1.00 0.00 C HETATM 457 CE NLE A 38 2.283 -13.686 -4.478 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.872 -15.971 -3.517 1.00 0.00 H new HETATM 0 HG2 NLE A 38 1.606 -15.770 -2.322 1.00 0.00 H new HETATM 0 HE3 NLE A 38 3.132 -14.096 -5.025 1.00 0.00 H new HETATM 0 HE2 NLE A 38 1.367 -14.174 -4.812 1.00 0.00 H new HETATM 0 HE1 NLE A 38 2.213 -12.615 -4.666 1.00 0.00 H new HETATM 0 HD3 NLE A 38 1.635 -13.488 -2.459 1.00 0.00 H new HETATM 0 HD2 NLE A 38 3.373 -13.411 -2.669 1.00 0.00 H new HETATM 0 HB3 NLE A 38 3.771 -14.677 -1.013 1.00 0.00 H new HETATM 0 HB2 NLE A 38 4.542 -15.928 -1.968 1.00 0.00 H new HETATM 0 HA NLE A 38 2.194 -17.067 -0.797 1.00 0.00 H new ATOM 469 N GLU A 39 5.057 -17.799 0.519 1.00 0.00 N ATOM 470 CA GLU A 39 6.038 -18.863 0.681 1.00 0.00 C ATOM 471 C GLU A 39 5.403 -20.044 1.421 1.00 0.00 C ATOM 472 O GLU A 39 5.862 -21.182 1.314 1.00 0.00 O ATOM 473 CB GLU A 39 7.261 -18.342 1.434 1.00 0.00 C ATOM 474 CG GLU A 39 8.479 -18.123 0.544 1.00 0.00 C ATOM 475 CD GLU A 39 8.341 -16.921 -0.373 1.00 0.00 C ATOM 476 OE1 GLU A 39 7.491 -16.956 -1.289 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.088 -15.937 -0.184 1.00 0.00 O ATOM 0 H GLU A 39 5.122 -17.055 1.214 1.00 0.00 H new ATOM 0 HA GLU A 39 6.365 -19.204 -0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.004 -17.401 1.921 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.520 -19.049 2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.361 -17.994 1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.645 -19.015 -0.060 1.00 0.00 H new ATOM 484 N ILE A 40 4.330 -19.753 2.166 1.00 0.00 N ATOM 485 CA ILE A 40 3.605 -20.769 2.923 1.00 0.00 C ATOM 486 C ILE A 40 2.412 -21.320 2.131 1.00 0.00 C ATOM 487 O ILE A 40 2.009 -22.467 2.331 1.00 0.00 O ATOM 488 CB ILE A 40 3.099 -20.212 4.274 1.00 0.00 C ATOM 489 CG1 ILE A 40 4.195 -19.400 4.972 1.00 0.00 C ATOM 490 CG2 ILE A 40 2.628 -21.344 5.175 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.686 -18.136 5.629 1.00 0.00 C ATOM 0 H ILE A 40 3.946 -18.813 2.258 1.00 0.00 H new ATOM 0 HA ILE A 40 4.311 -21.578 3.110 1.00 0.00 H new ATOM 0 HB ILE A 40 2.256 -19.551 4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.674 -20.024 5.726 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.961 -19.137 4.243 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.275 -20.933 6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.815 -21.883 4.688 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.456 -22.028 5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.516 -17.613 6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.233 -17.491 4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.941 -18.392 6.382 1.00 0.00 H new ATOM 503 N ILE A 41 1.847 -20.504 1.235 1.00 0.00 N ATOM 504 CA ILE A 41 0.705 -20.932 0.430 1.00 0.00 C ATOM 505 C ILE A 41 1.137 -21.840 -0.724 1.00 0.00 C ATOM 506 O ILE A 41 2.161 -21.608 -1.371 1.00 0.00 O ATOM 507 CB ILE A 41 -0.077 -19.720 -0.129 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.420 -20.177 -0.697 1.00 0.00 C ATOM 509 CG2 ILE A 41 0.732 -18.991 -1.194 1.00 0.00 C ATOM 510 CD1 ILE A 41 -2.428 -19.058 -0.842 1.00 0.00 C ATOM 0 H ILE A 41 2.161 -19.551 1.052 1.00 0.00 H new ATOM 0 HA ILE A 41 0.050 -21.499 1.092 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.259 -19.023 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.256 -20.635 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.836 -20.948 -0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.159 -18.144 -1.570 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.666 -18.634 -0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.951 -19.674 -2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.357 -19.456 -1.251 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.622 -18.614 0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.032 -18.297 -1.514 1.00 0.00 H new TER 522 ILE A 41