USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=2 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= -0.0552 X(o=-0.055,f=-0.063) USER MOD Single : A 26 GLN : amide:sc= 0.233 X(o=0.23,f=-0.028) USER MOD Single : A 29 GLN : amide:sc= 0.666 K(o=0.67,f=-2.7!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.381 F(o=-1.2!,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -15.2! (180deg=-18.9!) USER MOD Single : A 34 ASN : amide:sc= -0.188 K(o=-0.19,f=-1.3) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -7.893 20.076 -6.466 1.00 0.00 N HETATM 2 CA DPN A 12 -7.926 20.126 -4.975 1.00 0.00 C HETATM 3 C DPN A 12 -6.617 19.621 -4.363 1.00 0.00 C HETATM 4 O DPN A 12 -5.771 19.048 -5.058 1.00 0.00 O HETATM 5 CB DPN A 12 -9.101 19.275 -4.473 1.00 0.00 C HETATM 6 CG DPN A 12 -10.408 19.582 -5.151 1.00 0.00 C HETATM 7 CD1 DPN A 12 -11.082 20.762 -4.881 1.00 0.00 C HETATM 8 CD2 DPN A 12 -10.958 18.694 -6.061 1.00 0.00 C HETATM 9 CE1 DPN A 12 -12.282 21.050 -5.506 1.00 0.00 C HETATM 10 CE2 DPN A 12 -12.157 18.976 -6.689 1.00 0.00 C HETATM 11 CZ DPN A 12 -12.818 20.155 -6.411 1.00 0.00 C HETATM 0 HZ DPN A 12 -13.763 20.380 -6.906 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -12.579 18.268 -7.402 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -12.803 21.981 -5.285 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -10.439 17.762 -6.285 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -10.662 21.471 -4.168 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -8.864 18.222 -4.622 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -9.215 19.427 -3.400 1.00 0.00 H new HETATM 0 HA DPN A 12 -8.053 21.164 -4.667 1.00 0.00 H new HETATM 0 H2 DPN A 12 -8.702 20.384 -7.005 1.00 0.00 H new HETATM 0 H DPN A 12 -7.061 19.733 -6.947 1.00 0.00 H new ATOM 23 N HIS A 13 -6.468 19.841 -3.059 1.00 0.00 N ATOM 24 CA HIS A 13 -5.278 19.417 -2.321 1.00 0.00 C ATOM 25 C HIS A 13 -5.639 18.412 -1.232 1.00 0.00 C ATOM 26 O HIS A 13 -6.813 18.088 -1.030 1.00 0.00 O ATOM 27 CB HIS A 13 -4.567 20.626 -1.696 1.00 0.00 C ATOM 28 CG HIS A 13 -5.479 21.754 -1.320 1.00 0.00 C ATOM 29 ND1 HIS A 13 -5.504 22.957 -1.989 1.00 0.00 N ATOM 30 CD2 HIS A 13 -6.401 21.854 -0.334 1.00 0.00 C ATOM 31 CE1 HIS A 13 -6.401 23.751 -1.431 1.00 0.00 C ATOM 32 NE2 HIS A 13 -6.961 23.105 -0.424 1.00 0.00 N ATOM 0 H HIS A 13 -7.165 20.316 -2.485 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.603 18.936 -3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.031 20.297 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.821 20.997 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.650 21.092 0.389 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.636 24.757 -1.745 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.690 23.475 0.187 1.00 0.00 H new ATOM 41 N LEU A 14 -4.613 17.924 -0.544 1.00 0.00 N ATOM 42 CA LEU A 14 -4.775 16.948 0.541 1.00 0.00 C ATOM 43 C LEU A 14 -5.208 15.576 0.013 1.00 0.00 C ATOM 44 O LEU A 14 -4.527 14.578 0.247 1.00 0.00 O ATOM 45 CB LEU A 14 -5.780 17.460 1.580 1.00 0.00 C ATOM 46 CG LEU A 14 -5.290 18.629 2.439 1.00 0.00 C ATOM 47 CD1 LEU A 14 -6.465 19.435 2.964 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.439 18.122 3.591 1.00 0.00 C ATOM 0 H LEU A 14 -3.644 18.190 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.802 16.827 1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.689 17.766 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.050 16.634 2.238 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.677 19.280 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.097 20.261 3.572 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.039 19.829 2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.104 18.794 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.099 18.966 4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.031 17.450 4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.576 17.586 3.197 1.00 0.00 H new ATOM 60 N LEU A 15 -6.338 15.531 -0.700 1.00 0.00 N ATOM 61 CA LEU A 15 -6.856 14.277 -1.263 1.00 0.00 C ATOM 62 C LEU A 15 -5.741 13.466 -1.930 1.00 0.00 C ATOM 63 O LEU A 15 -5.561 12.283 -1.635 1.00 0.00 O ATOM 64 CB LEU A 15 -7.968 14.569 -2.275 1.00 0.00 C ATOM 65 CG LEU A 15 -9.290 15.040 -1.668 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.015 15.973 -2.623 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.169 13.849 -1.321 1.00 0.00 C ATOM 0 H LEU A 15 -6.913 16.349 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.264 13.685 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.614 15.330 -2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.154 13.666 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.071 15.588 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.953 16.297 -2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.390 16.843 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.222 15.449 -3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.106 14.202 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.378 13.276 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.654 13.215 -0.600 1.00 0.00 H new ATOM 79 N ARG A 16 -4.990 14.113 -2.824 1.00 0.00 N ATOM 80 CA ARG A 16 -3.886 13.452 -3.523 1.00 0.00 C ATOM 81 C ARG A 16 -2.890 12.856 -2.531 1.00 0.00 C ATOM 82 O ARG A 16 -2.487 11.701 -2.668 1.00 0.00 O ATOM 83 CB ARG A 16 -3.174 14.412 -4.483 1.00 0.00 C ATOM 84 CG ARG A 16 -3.032 15.841 -3.971 1.00 0.00 C ATOM 85 CD ARG A 16 -3.709 16.836 -4.906 1.00 0.00 C ATOM 86 NE ARG A 16 -3.355 16.593 -6.308 1.00 0.00 N ATOM 87 CZ ARG A 16 -3.786 17.320 -7.331 1.00 0.00 C ATOM 88 NH1 ARG A 16 -4.617 18.328 -7.141 1.00 0.00 N ATOM 89 NH2 ARG A 16 -3.390 17.031 -8.554 1.00 0.00 N ATOM 0 H ARG A 16 -5.126 15.091 -3.080 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.314 12.642 -4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.181 14.018 -4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.720 14.432 -5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.470 15.918 -2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.976 16.091 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.790 16.769 -4.787 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.420 17.850 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.734 15.810 -6.511 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.935 18.556 -6.199 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.941 18.879 -7.936 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.754 16.250 -8.713 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.720 17.588 -9.342 1.00 0.00 H new ATOM 103 N GLU A 17 -2.526 13.636 -1.518 1.00 0.00 N ATOM 104 CA GLU A 17 -1.604 13.176 -0.483 1.00 0.00 C ATOM 105 C GLU A 17 -2.124 11.893 0.152 1.00 0.00 C ATOM 106 O GLU A 17 -1.367 10.954 0.397 1.00 0.00 O ATOM 107 CB GLU A 17 -1.435 14.257 0.586 1.00 0.00 C ATOM 108 CG GLU A 17 0.011 14.522 0.973 1.00 0.00 C ATOM 109 CD GLU A 17 0.145 15.638 1.988 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.353 16.752 1.714 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.742 15.399 3.056 1.00 0.00 O ATOM 0 H GLU A 17 -2.856 14.593 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.635 12.975 -0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.879 15.184 0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.991 13.963 1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.447 13.610 1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.582 14.777 0.080 1.00 0.00 H new ATOM 118 N VAL A 18 -3.432 11.856 0.389 1.00 0.00 N ATOM 119 CA VAL A 18 -4.071 10.682 0.970 1.00 0.00 C ATOM 120 C VAL A 18 -4.081 9.542 -0.036 1.00 0.00 C ATOM 121 O VAL A 18 -3.732 8.404 0.293 1.00 0.00 O ATOM 122 CB VAL A 18 -5.507 10.980 1.436 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.220 9.705 1.862 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.504 11.994 2.570 1.00 0.00 C ATOM 0 H VAL A 18 -4.069 12.626 0.187 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.491 10.393 1.847 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.051 11.406 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.232 9.945 2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.263 9.014 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.676 9.241 2.685 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.529 12.191 2.885 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.936 11.597 3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.045 12.922 2.228 1.00 0.00 H new ATOM 134 N LEU A 19 -4.445 9.857 -1.275 1.00 0.00 N ATOM 135 CA LEU A 19 -4.454 8.858 -2.333 1.00 0.00 C ATOM 136 C LEU A 19 -3.049 8.296 -2.522 1.00 0.00 C ATOM 137 O LEU A 19 -2.881 7.110 -2.827 1.00 0.00 O ATOM 138 CB LEU A 19 -4.980 9.457 -3.642 1.00 0.00 C ATOM 139 CG LEU A 19 -6.434 9.935 -3.603 1.00 0.00 C ATOM 140 CD1 LEU A 19 -6.635 11.116 -4.537 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.381 8.804 -3.967 1.00 0.00 C ATOM 0 H LEU A 19 -4.735 10.790 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.123 8.047 -2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.345 10.299 -3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.881 8.710 -4.430 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.658 10.258 -2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.675 11.441 -4.495 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.986 11.936 -4.231 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.389 10.820 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.409 9.165 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.154 8.449 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.260 7.986 -3.257 1.00 0.00 H new ATOM 153 N GLU A 20 -2.046 9.150 -2.302 1.00 0.00 N ATOM 154 CA GLU A 20 -0.655 8.752 -2.405 1.00 0.00 C ATOM 155 C GLU A 20 -0.222 8.045 -1.121 1.00 0.00 C ATOM 156 O GLU A 20 0.672 7.203 -1.136 1.00 0.00 O ATOM 157 CB GLU A 20 0.219 9.980 -2.667 1.00 0.00 C ATOM 158 CG GLU A 20 0.831 10.012 -4.064 1.00 0.00 C ATOM 159 CD GLU A 20 2.298 9.629 -4.081 1.00 0.00 C ATOM 160 OE1 GLU A 20 2.594 8.418 -3.998 1.00 0.00 O ATOM 161 OE2 GLU A 20 3.148 10.539 -4.187 1.00 0.00 O ATOM 0 H GLU A 20 -2.182 10.129 -2.050 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.537 8.060 -3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.380 10.879 -2.522 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.020 10.009 -1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.277 9.333 -4.712 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.718 11.013 -4.480 1.00 0.00 H new HETATM 168 N NLE A 21 -0.899 8.372 -0.016 1.00 0.00 N HETATM 169 CA NLE A 21 -0.620 7.748 1.276 1.00 0.00 C HETATM 170 C NLE A 21 -1.138 6.316 1.264 1.00 0.00 C HETATM 171 O NLE A 21 -0.485 5.399 1.764 1.00 0.00 O HETATM 172 CB NLE A 21 -1.274 8.541 2.412 1.00 0.00 C HETATM 173 CG NLE A 21 -0.419 8.637 3.669 1.00 0.00 C HETATM 174 CD NLE A 21 0.846 9.449 3.433 1.00 0.00 C HETATM 175 CE NLE A 21 0.591 10.793 2.793 1.00 0.00 C HETATM 0 HG3 NLE A 21 -1.000 9.095 4.470 1.00 0.00 H new HETATM 0 HG2 NLE A 21 -0.150 7.635 4.003 1.00 0.00 H new HETATM 0 HE3 NLE A 21 0.111 10.650 1.825 1.00 0.00 H new HETATM 0 HE2 NLE A 21 -0.060 11.385 3.437 1.00 0.00 H new HETATM 0 HE1 NLE A 21 1.537 11.316 2.655 1.00 0.00 H new HETATM 0 HD3 NLE A 21 1.354 9.600 4.386 1.00 0.00 H new HETATM 0 HD2 NLE A 21 1.522 8.876 2.799 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.497 9.548 2.058 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.226 8.075 2.666 1.00 0.00 H new HETATM 0 HA NLE A 21 0.457 7.743 1.445 1.00 0.00 H new ATOM 187 N ALA A 22 -2.308 6.128 0.650 1.00 0.00 N ATOM 188 CA ALA A 22 -2.902 4.802 0.526 1.00 0.00 C ATOM 189 C ALA A 22 -2.151 3.991 -0.533 1.00 0.00 C ATOM 190 O ALA A 22 -2.155 2.760 -0.507 1.00 0.00 O ATOM 191 CB ALA A 22 -4.382 4.911 0.180 1.00 0.00 C ATOM 0 H ALA A 22 -2.859 6.878 0.233 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.818 4.285 1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.809 3.912 0.091 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.900 5.459 0.967 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.496 5.440 -0.766 1.00 0.00 H new ATOM 197 N ARG A 23 -1.488 4.702 -1.449 1.00 0.00 N ATOM 198 CA ARG A 23 -0.709 4.088 -2.499 1.00 0.00 C ATOM 199 C ARG A 23 0.703 3.800 -1.996 1.00 0.00 C ATOM 200 O ARG A 23 1.134 4.373 -0.994 1.00 0.00 O ATOM 201 CB ARG A 23 -0.657 5.041 -3.688 1.00 0.00 C ATOM 202 CG ARG A 23 -1.073 4.416 -5.012 1.00 0.00 C ATOM 203 CD ARG A 23 -2.271 5.142 -5.615 1.00 0.00 C ATOM 204 NE ARG A 23 -3.313 5.408 -4.612 1.00 0.00 N ATOM 205 CZ ARG A 23 -4.529 4.870 -4.610 1.00 0.00 C ATOM 206 NH1 ARG A 23 -4.910 4.040 -5.563 1.00 0.00 N ATOM 207 NH2 ARG A 23 -5.368 5.174 -3.640 1.00 0.00 N ATOM 0 H ARG A 23 -1.484 5.722 -1.473 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.168 3.147 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.304 5.894 -3.483 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.358 5.427 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.237 4.448 -5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.321 3.366 -4.859 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.941 6.083 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.690 4.542 -6.423 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.085 6.056 -3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.267 3.801 -6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.847 3.637 -5.544 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.082 5.816 -2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.303 4.767 -3.628 1.00 0.00 H new ATOM 221 N ALA A 24 1.420 2.918 -2.686 1.00 0.00 N ATOM 222 CA ALA A 24 2.789 2.567 -2.297 1.00 0.00 C ATOM 223 C ALA A 24 2.839 1.860 -0.936 1.00 0.00 C ATOM 224 O ALA A 24 3.308 0.724 -0.843 1.00 0.00 O ATOM 225 CB ALA A 24 3.669 3.816 -2.293 1.00 0.00 C ATOM 0 H ALA A 24 1.080 2.432 -3.516 1.00 0.00 H new ATOM 0 HA ALA A 24 3.173 1.863 -3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.684 3.545 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.682 4.255 -3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.270 4.540 -1.583 1.00 0.00 H new ATOM 231 N GLU A 25 2.346 2.531 0.108 1.00 0.00 N ATOM 232 CA GLU A 25 2.334 1.965 1.460 1.00 0.00 C ATOM 233 C GLU A 25 1.563 0.653 1.496 1.00 0.00 C ATOM 234 O GLU A 25 2.168 -0.414 1.600 1.00 0.00 O ATOM 235 CB GLU A 25 1.744 2.964 2.460 1.00 0.00 C ATOM 236 CG GLU A 25 2.802 3.731 3.241 1.00 0.00 C ATOM 237 CD GLU A 25 2.659 3.571 4.740 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.009 2.487 5.255 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.199 4.528 5.399 1.00 0.00 O ATOM 0 H GLU A 25 1.949 3.468 0.043 1.00 0.00 H new ATOM 0 HA GLU A 25 3.365 1.759 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.112 3.673 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.101 2.430 3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.791 3.388 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.739 4.789 2.986 1.00 0.00 H new ATOM 246 N GLN A 26 0.231 0.725 1.397 1.00 0.00 N ATOM 247 CA GLN A 26 -0.597 -0.469 1.405 1.00 0.00 C ATOM 248 C GLN A 26 0.048 -1.589 0.595 1.00 0.00 C ATOM 249 O GLN A 26 0.111 -2.734 1.047 1.00 0.00 O ATOM 250 CB GLN A 26 -1.977 -0.151 0.839 1.00 0.00 C ATOM 251 CG GLN A 26 -3.098 -0.782 1.634 1.00 0.00 C ATOM 252 CD GLN A 26 -3.498 -2.150 1.104 1.00 0.00 C ATOM 253 OE1 GLN A 26 -4.602 -2.332 0.597 1.00 0.00 O ATOM 254 NE2 GLN A 26 -2.602 -3.125 1.217 1.00 0.00 N ATOM 0 H GLN A 26 -0.288 1.599 1.311 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.697 -0.805 2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.116 0.930 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.030 -0.498 -0.193 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.790 -0.877 2.675 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.966 -0.123 1.617 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.695 -2.937 1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.821 -4.061 0.877 1.00 0.00 H new ATOM 263 N LEU A 27 0.534 -1.249 -0.598 1.00 0.00 N ATOM 264 CA LEU A 27 1.179 -2.225 -1.463 1.00 0.00 C ATOM 265 C LEU A 27 2.479 -2.726 -0.856 1.00 0.00 C ATOM 266 O LEU A 27 2.632 -3.926 -0.625 1.00 0.00 O ATOM 267 CB LEU A 27 1.419 -1.635 -2.858 1.00 0.00 C ATOM 268 CG LEU A 27 2.076 -2.582 -3.868 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.319 -3.897 -3.946 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.141 -1.927 -5.238 1.00 0.00 C ATOM 0 H LEU A 27 0.492 -0.306 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 27 0.510 -3.080 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.463 -1.305 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.045 -0.749 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 27 3.091 -2.792 -3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.803 -4.553 -4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.318 -4.375 -2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.292 -3.708 -4.259 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.610 -2.610 -5.946 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.132 -1.690 -5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.728 -1.010 -5.176 1.00 0.00 H new ATOM 282 N ALA A 28 3.409 -1.818 -0.576 1.00 0.00 N ATOM 283 CA ALA A 28 4.675 -2.209 0.029 1.00 0.00 C ATOM 284 C ALA A 28 4.431 -2.969 1.331 1.00 0.00 C ATOM 285 O ALA A 28 5.163 -3.905 1.657 1.00 0.00 O ATOM 286 CB ALA A 28 5.556 -0.989 0.267 1.00 0.00 C ATOM 0 H ALA A 28 3.311 -0.819 -0.756 1.00 0.00 H new ATOM 0 HA ALA A 28 5.198 -2.872 -0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.497 -1.302 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.757 -0.495 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.045 -0.296 0.935 1.00 0.00 H new ATOM 292 N GLN A 29 3.382 -2.574 2.059 1.00 0.00 N ATOM 293 CA GLN A 29 3.033 -3.233 3.316 1.00 0.00 C ATOM 294 C GLN A 29 2.438 -4.621 3.062 1.00 0.00 C ATOM 295 O GLN A 29 2.839 -5.601 3.694 1.00 0.00 O ATOM 296 CB GLN A 29 2.047 -2.377 4.115 1.00 0.00 C ATOM 297 CG GLN A 29 2.584 -0.994 4.466 1.00 0.00 C ATOM 298 CD GLN A 29 3.739 -1.029 5.449 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.202 -2.094 5.858 1.00 0.00 O ATOM 300 NE2 GLN A 29 4.213 0.142 5.841 1.00 0.00 N ATOM 0 H GLN A 29 2.764 -1.805 1.799 1.00 0.00 H new ATOM 0 HA GLN A 29 3.948 -3.352 3.897 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.127 -2.265 3.541 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.787 -2.901 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 29 2.909 -0.496 3.553 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.777 -0.395 4.886 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.804 1.004 5.481 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.987 0.183 6.504 1.00 0.00 H new ATOM 309 N GLU A 30 1.489 -4.705 2.128 1.00 0.00 N ATOM 310 CA GLU A 30 0.858 -5.982 1.800 1.00 0.00 C ATOM 311 C GLU A 30 1.816 -6.872 1.025 1.00 0.00 C ATOM 312 O GLU A 30 1.890 -8.061 1.293 1.00 0.00 O ATOM 313 CB GLU A 30 -0.451 -5.772 1.019 1.00 0.00 C ATOM 314 CG GLU A 30 -0.860 -6.949 0.124 1.00 0.00 C ATOM 315 CD GLU A 30 -1.281 -8.234 0.818 1.00 0.00 C ATOM 316 OE1 GLU A 30 -0.924 -9.330 0.389 1.00 0.00 O ATOM 0 H GLU A 30 1.143 -3.910 1.590 1.00 0.00 H new ATOM 0 HA GLU A 30 0.609 -6.483 2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.255 -5.577 1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.350 -4.881 0.400 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.684 -6.621 -0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.023 -7.179 -0.535 1.00 0.00 H new ATOM 323 N ALA A 31 2.571 -6.303 0.089 1.00 0.00 N ATOM 324 CA ALA A 31 3.535 -7.087 -0.674 1.00 0.00 C ATOM 325 C ALA A 31 4.546 -7.717 0.270 1.00 0.00 C ATOM 326 O ALA A 31 4.795 -8.920 0.209 1.00 0.00 O ATOM 327 CB ALA A 31 4.216 -6.219 -1.722 1.00 0.00 C ATOM 0 H ALA A 31 2.535 -5.314 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 31 3.014 -7.887 -1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.932 -6.820 -2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.467 -5.817 -2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.737 -5.397 -1.231 1.00 0.00 H new ATOM 333 N HIS A 32 5.078 -6.906 1.180 1.00 0.00 N ATOM 334 CA HIS A 32 6.021 -7.397 2.182 1.00 0.00 C ATOM 335 C HIS A 32 5.381 -8.542 2.985 1.00 0.00 C ATOM 336 O HIS A 32 6.076 -9.418 3.498 1.00 0.00 O ATOM 337 CB HIS A 32 6.450 -6.239 3.100 1.00 0.00 C ATOM 338 CG HIS A 32 6.782 -6.640 4.504 1.00 0.00 C ATOM 339 ND1 HIS A 32 5.988 -7.066 5.512 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.060 -6.608 5.014 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 6.791 -7.280 6.605 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.039 -6.997 6.277 1.00 0.00 N flip ATOM 0 H HIS A 32 4.874 -5.909 1.245 1.00 0.00 H new ATOM 0 HA HIS A 32 6.911 -7.788 1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.320 -5.750 2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.649 -5.500 3.128 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.943 -6.311 4.467 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.457 -7.623 7.573 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.849 -7.067 6.894 1.00 0.00 H new ATOM 351 N LYS A 33 4.045 -8.531 3.059 1.00 0.00 N ATOM 352 CA LYS A 33 3.289 -9.567 3.764 1.00 0.00 C ATOM 353 C LYS A 33 2.955 -10.711 2.805 1.00 0.00 C ATOM 354 O LYS A 33 3.228 -11.879 3.093 1.00 0.00 O ATOM 355 CB LYS A 33 2.007 -8.952 4.355 1.00 0.00 C ATOM 356 CG LYS A 33 0.829 -9.911 4.451 1.00 0.00 C ATOM 357 CD LYS A 33 -0.207 -9.616 3.375 1.00 0.00 C ATOM 358 CE LYS A 33 -1.341 -8.750 3.905 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.761 -7.736 2.946 1.00 0.00 N ATOM 0 H LYS A 33 3.463 -7.809 2.635 1.00 0.00 H new ATOM 0 HA LYS A 33 3.890 -9.971 4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.229 -8.570 5.351 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.714 -8.098 3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.182 -10.937 4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.369 -9.829 5.436 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.273 -9.112 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.613 -10.553 2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.192 -9.384 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.023 -8.264 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.133 -6.909 3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.947 -7.448 2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.503 -8.126 2.331 1.00 0.00 H new ATOM 371 N ASN A 34 2.378 -10.355 1.659 1.00 0.00 N ATOM 372 CA ASN A 34 2.015 -11.326 0.632 1.00 0.00 C ATOM 373 C ASN A 34 3.178 -12.256 0.326 1.00 0.00 C ATOM 374 O ASN A 34 3.024 -13.478 0.326 1.00 0.00 O ATOM 375 CB ASN A 34 1.587 -10.607 -0.649 1.00 0.00 C ATOM 376 CG ASN A 34 0.753 -11.489 -1.552 1.00 0.00 C ATOM 377 OD1 ASN A 34 1.092 -11.700 -2.715 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.339 -12.013 -1.020 1.00 0.00 N ATOM 0 H ASN A 34 2.150 -9.390 1.418 1.00 0.00 H new ATOM 0 HA ASN A 34 1.183 -11.919 1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.017 -9.715 -0.389 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.473 -10.273 -1.189 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.938 -12.620 -1.580 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.582 -11.810 -0.050 1.00 0.00 H new ATOM 385 N ARG A 35 4.346 -11.666 0.070 1.00 0.00 N ATOM 386 CA ARG A 35 5.543 -12.447 -0.234 1.00 0.00 C ATOM 387 C ARG A 35 5.846 -13.473 0.868 1.00 0.00 C ATOM 388 O ARG A 35 6.486 -14.488 0.604 1.00 0.00 O ATOM 389 CB ARG A 35 6.744 -11.522 -0.449 1.00 0.00 C ATOM 390 CG ARG A 35 6.483 -10.416 -1.462 1.00 0.00 C ATOM 391 CD ARG A 35 6.649 -10.899 -2.893 1.00 0.00 C ATOM 392 NE ARG A 35 5.352 -11.094 -3.554 1.00 0.00 N ATOM 393 CZ ARG A 35 4.506 -10.111 -3.857 1.00 0.00 C ATOM 394 NH1 ARG A 35 4.798 -8.860 -3.565 1.00 0.00 N ATOM 395 NH2 ARG A 35 3.360 -10.388 -4.450 1.00 0.00 N ATOM 0 H ARG A 35 4.487 -10.656 0.067 1.00 0.00 H new ATOM 0 HA ARG A 35 5.352 -12.999 -1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.022 -11.073 0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.595 -12.116 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.473 -10.031 -1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.167 -9.588 -1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.239 -10.175 -3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.205 -11.837 -2.899 1.00 0.00 H new ATOM 0 HE ARG A 35 5.081 -12.047 -3.797 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.679 -8.637 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.143 -8.115 -3.802 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.123 -11.354 -4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.711 -9.636 -4.683 1.00 0.00 H new ATOM 409 N LYS A 36 5.375 -13.217 2.096 1.00 0.00 N ATOM 410 CA LYS A 36 5.600 -14.137 3.206 1.00 0.00 C ATOM 411 C LYS A 36 4.579 -15.270 3.194 1.00 0.00 C ATOM 412 O LYS A 36 4.942 -16.447 3.228 1.00 0.00 O ATOM 413 CB LYS A 36 5.519 -13.399 4.544 1.00 0.00 C ATOM 414 CG LYS A 36 6.375 -12.149 4.628 1.00 0.00 C ATOM 415 CD LYS A 36 5.989 -11.304 5.834 1.00 0.00 C ATOM 416 CE LYS A 36 7.026 -11.401 6.946 1.00 0.00 C ATOM 417 NZ LYS A 36 6.395 -11.404 8.302 1.00 0.00 N ATOM 0 H LYS A 36 4.839 -12.384 2.340 1.00 0.00 H new ATOM 0 HA LYS A 36 6.598 -14.558 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.481 -13.126 4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.817 -14.082 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.427 -12.428 4.696 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.259 -11.563 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.879 -10.263 5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.020 -11.630 6.211 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.612 -12.311 6.817 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.718 -10.563 6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.135 -11.471 9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.857 -10.524 8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.754 -12.219 8.385 1.00 0.00 H new ATOM 431 N LEU A 37 3.299 -14.906 3.142 1.00 0.00 N ATOM 432 CA LEU A 37 2.217 -15.892 3.121 1.00 0.00 C ATOM 433 C LEU A 37 2.408 -16.915 1.999 1.00 0.00 C ATOM 434 O LEU A 37 1.889 -18.030 2.075 1.00 0.00 O ATOM 435 CB LEU A 37 0.863 -15.192 2.961 1.00 0.00 C ATOM 436 CG LEU A 37 0.470 -14.263 4.110 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.121 -12.972 3.571 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.516 -14.952 5.038 1.00 0.00 C ATOM 0 H LEU A 37 2.985 -13.936 3.114 1.00 0.00 H new ATOM 0 HA LEU A 37 2.240 -16.425 4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.878 -14.614 2.037 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.090 -15.952 2.849 1.00 0.00 H new ATOM 0 HG LEU A 37 1.367 -14.021 4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.395 -12.322 4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.615 -12.468 2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.008 -13.197 2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.785 -14.276 5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.412 -15.223 4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.059 -15.852 5.451 1.00 0.00 H new HETATM 450 N NLE A 38 3.165 -16.537 0.965 1.00 0.00 N HETATM 451 CA NLE A 38 3.420 -17.432 -0.160 1.00 0.00 C HETATM 452 C NLE A 38 4.317 -18.605 0.242 1.00 0.00 C HETATM 453 O NLE A 38 4.287 -19.657 -0.396 1.00 0.00 O HETATM 454 CB NLE A 38 4.042 -16.658 -1.322 1.00 0.00 C HETATM 455 CG NLE A 38 3.205 -16.686 -2.594 1.00 0.00 C HETATM 456 CD NLE A 38 4.012 -17.180 -3.783 1.00 0.00 C HETATM 457 CE NLE A 38 4.958 -16.142 -4.340 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.340 -17.332 -2.447 1.00 0.00 H new HETATM 0 HG2 NLE A 38 2.824 -15.686 -2.802 1.00 0.00 H new HETATM 0 HE3 NLE A 38 4.390 -15.272 -4.669 1.00 0.00 H new HETATM 0 HE2 NLE A 38 5.665 -15.842 -3.567 1.00 0.00 H new HETATM 0 HE1 NLE A 38 5.502 -16.562 -5.186 1.00 0.00 H new HETATM 0 HD3 NLE A 38 4.584 -18.059 -3.485 1.00 0.00 H new HETATM 0 HD2 NLE A 38 3.328 -17.497 -4.570 1.00 0.00 H new HETATM 0 HB3 NLE A 38 4.191 -15.622 -1.018 1.00 0.00 H new HETATM 0 HB2 NLE A 38 5.027 -17.072 -1.537 1.00 0.00 H new HETATM 0 HA NLE A 38 2.463 -17.845 -0.479 1.00 0.00 H new ATOM 469 N GLU A 39 5.091 -18.435 1.316 1.00 0.00 N ATOM 470 CA GLU A 39 5.962 -19.504 1.802 1.00 0.00 C ATOM 471 C GLU A 39 5.124 -20.586 2.482 1.00 0.00 C ATOM 472 O GLU A 39 5.430 -21.774 2.398 1.00 0.00 O ATOM 473 CB GLU A 39 7.010 -18.950 2.771 1.00 0.00 C ATOM 474 CG GLU A 39 8.443 -19.129 2.286 1.00 0.00 C ATOM 475 CD GLU A 39 9.108 -20.367 2.853 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.537 -20.327 4.026 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.201 -21.375 2.123 1.00 0.00 O ATOM 0 H GLU A 39 5.132 -17.574 1.861 1.00 0.00 H new ATOM 0 HA GLU A 39 6.486 -19.943 0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.819 -17.889 2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.897 -19.444 3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.448 -19.186 1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.027 -18.251 2.562 1.00 0.00 H new ATOM 484 N ILE A 40 4.047 -20.154 3.141 1.00 0.00 N ATOM 485 CA ILE A 40 3.138 -21.070 3.825 1.00 0.00 C ATOM 486 C ILE A 40 2.010 -21.525 2.895 1.00 0.00 C ATOM 487 O ILE A 40 1.528 -22.655 2.996 1.00 0.00 O ATOM 488 CB ILE A 40 2.527 -20.426 5.091 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.625 -19.818 5.969 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.727 -21.454 5.881 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.093 -18.959 7.095 1.00 0.00 C ATOM 0 H ILE A 40 3.784 -19.171 3.214 1.00 0.00 H new ATOM 0 HA ILE A 40 3.729 -21.936 4.123 1.00 0.00 H new ATOM 0 HB ILE A 40 1.853 -19.629 4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.229 -20.622 6.390 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.286 -19.216 5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.305 -20.983 6.768 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.921 -21.844 5.259 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.382 -22.272 6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.926 -18.562 7.675 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.514 -18.134 6.681 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.455 -19.561 7.742 1.00 0.00 H new ATOM 503 N ILE A 41 1.592 -20.638 1.987 1.00 0.00 N ATOM 504 CA ILE A 41 0.522 -20.950 1.041 1.00 0.00 C ATOM 505 C ILE A 41 0.946 -20.623 -0.392 1.00 0.00 C ATOM 506 O ILE A 41 0.773 -19.498 -0.869 1.00 0.00 O ATOM 507 CB ILE A 41 -0.774 -20.178 1.381 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.211 -20.464 2.820 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.888 -20.545 0.409 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.825 -19.269 3.514 1.00 0.00 C ATOM 0 H ILE A 41 1.979 -19.700 1.889 1.00 0.00 H new ATOM 0 HA ILE A 41 0.325 -22.019 1.122 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.568 -19.112 1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.932 -21.282 2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.348 -20.803 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.791 -19.991 0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.583 -20.292 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.088 -21.615 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.111 -19.545 4.529 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.099 -18.456 3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.708 -18.943 2.964 1.00 0.00 H new TER 522 ILE A 41