USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 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= -0.188 X(o=-0.19,f=-0.2) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.887 F(o=-2.5!,f=-0.89) USER MOD Single : A 29 GLN : amide:sc= 0.911 K(o=0.91,f=-2.6!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.465 F(o=-1.3!,f=-0.46) USER MOD Single : A 33 LYS NZ :NH3+ 145:sc= -12.8! (180deg=-14.7!) USER MOD Single : A 34 ASN : amide:sc= -1.91 X(o=-1.9,f=-2.1!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -5.738 23.631 -3.885 1.00 0.00 N HETATM 2 CA DPN A 12 -4.589 22.757 -3.498 1.00 0.00 C HETATM 3 C DPN A 12 -4.981 21.281 -3.533 1.00 0.00 C HETATM 4 O DPN A 12 -6.163 20.949 -3.612 1.00 0.00 O HETATM 5 CB DPN A 12 -4.119 23.145 -2.087 1.00 0.00 C HETATM 6 CG DPN A 12 -4.014 24.628 -1.866 1.00 0.00 C HETATM 7 CD1 DPN A 12 -3.025 25.369 -2.491 1.00 0.00 C HETATM 8 CD2 DPN A 12 -4.909 25.281 -1.033 1.00 0.00 C HETATM 9 CE1 DPN A 12 -2.930 26.733 -2.292 1.00 0.00 C HETATM 10 CE2 DPN A 12 -4.818 26.644 -0.828 1.00 0.00 C HETATM 11 CZ DPN A 12 -3.828 27.371 -1.459 1.00 0.00 C HETATM 0 HZ DPN A 12 -3.755 28.447 -1.300 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -5.527 27.145 -0.169 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -2.148 27.304 -2.792 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -5.694 24.712 -0.534 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -2.313 24.870 -3.148 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -4.811 22.727 -1.356 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -3.146 22.690 -1.901 1.00 0.00 H new HETATM 0 HA DPN A 12 -3.780 22.902 -4.214 1.00 0.00 H new HETATM 0 H2 DPN A 12 -5.623 24.644 -3.907 1.00 0.00 H new HETATM 0 H DPN A 12 -6.637 23.214 -4.128 1.00 0.00 H new ATOM 23 N HIS A 13 -3.984 20.404 -3.468 1.00 0.00 N ATOM 24 CA HIS A 13 -4.225 18.965 -3.485 1.00 0.00 C ATOM 25 C HIS A 13 -4.226 18.404 -2.067 1.00 0.00 C ATOM 26 O HIS A 13 -3.503 18.885 -1.194 1.00 0.00 O ATOM 27 CB HIS A 13 -3.181 18.225 -4.336 1.00 0.00 C ATOM 28 CG HIS A 13 -2.173 19.109 -5.009 1.00 0.00 C ATOM 29 ND1 HIS A 13 -2.440 19.818 -6.161 1.00 0.00 N ATOM 30 CD2 HIS A 13 -0.890 19.395 -4.683 1.00 0.00 C ATOM 31 CE1 HIS A 13 -1.366 20.500 -6.516 1.00 0.00 C ATOM 32 NE2 HIS A 13 -0.411 20.262 -5.635 1.00 0.00 N ATOM 0 H HIS A 13 -3.000 20.665 -3.403 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.205 18.806 -3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.653 17.515 -3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.700 17.645 -5.099 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.345 19.013 -3.833 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.283 21.143 -7.380 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.529 20.657 -5.658 1.00 0.00 H new ATOM 41 N LEU A 14 -5.045 17.387 -1.854 1.00 0.00 N ATOM 42 CA LEU A 14 -5.161 16.745 -0.548 1.00 0.00 C ATOM 43 C LEU A 14 -5.759 15.343 -0.668 1.00 0.00 C ATOM 44 O LEU A 14 -5.129 14.363 -0.275 1.00 0.00 O ATOM 45 CB LEU A 14 -5.998 17.609 0.402 1.00 0.00 C ATOM 46 CG LEU A 14 -7.156 18.379 -0.245 1.00 0.00 C ATOM 47 CD1 LEU A 14 -8.474 18.022 0.420 1.00 0.00 C ATOM 48 CD2 LEU A 14 -6.910 19.877 -0.160 1.00 0.00 C ATOM 0 H LEU A 14 -5.645 16.983 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.158 16.644 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.405 16.967 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.337 18.326 0.889 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.212 18.094 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.283 18.579 -0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.658 16.953 0.313 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.428 18.278 1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.741 20.409 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.828 20.173 0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.985 20.124 -0.681 1.00 0.00 H new ATOM 60 N LEU A 15 -6.972 15.252 -1.223 1.00 0.00 N ATOM 61 CA LEU A 15 -7.642 13.961 -1.401 1.00 0.00 C ATOM 62 C LEU A 15 -6.689 12.947 -2.034 1.00 0.00 C ATOM 63 O LEU A 15 -6.423 11.889 -1.463 1.00 0.00 O ATOM 64 CB LEU A 15 -8.897 14.125 -2.266 1.00 0.00 C ATOM 65 CG LEU A 15 -10.081 14.805 -1.573 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.385 16.145 -2.223 1.00 0.00 C ATOM 67 CD2 LEU A 15 -11.307 13.909 -1.613 1.00 0.00 C ATOM 0 H LEU A 15 -7.508 16.054 -1.555 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.942 13.590 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.635 14.702 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.214 13.140 -2.609 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.812 14.980 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.229 16.612 -1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.512 16.793 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.632 15.992 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.139 14.408 -1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.574 13.704 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.089 12.971 -1.102 1.00 0.00 H new ATOM 79 N ARG A 16 -6.165 13.289 -3.210 1.00 0.00 N ATOM 80 CA ARG A 16 -5.221 12.411 -3.910 1.00 0.00 C ATOM 81 C ARG A 16 -4.026 12.092 -3.026 1.00 0.00 C ATOM 82 O ARG A 16 -3.638 10.936 -2.903 1.00 0.00 O ATOM 83 CB ARG A 16 -4.742 13.020 -5.238 1.00 0.00 C ATOM 84 CG ARG A 16 -4.712 14.542 -5.268 1.00 0.00 C ATOM 85 CD ARG A 16 -5.690 15.100 -6.297 1.00 0.00 C ATOM 86 NE ARG A 16 -6.985 14.406 -6.271 1.00 0.00 N ATOM 87 CZ ARG A 16 -8.017 14.714 -7.048 1.00 0.00 C ATOM 88 NH1 ARG A 16 -7.933 15.708 -7.911 1.00 0.00 N ATOM 89 NH2 ARG A 16 -9.134 14.018 -6.960 1.00 0.00 N ATOM 0 H ARG A 16 -6.374 14.160 -3.697 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.755 11.489 -4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.741 12.647 -5.453 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.392 12.667 -6.039 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.960 14.931 -4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.703 14.883 -5.501 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.846 16.162 -6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.254 15.014 -7.293 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.099 13.636 -5.612 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.070 16.247 -7.986 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.731 15.937 -8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.203 13.246 -6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.929 14.252 -7.555 1.00 0.00 H new ATOM 103 N GLU A 17 -3.465 13.118 -2.394 1.00 0.00 N ATOM 104 CA GLU A 17 -2.327 12.930 -1.496 1.00 0.00 C ATOM 105 C GLU A 17 -2.634 11.843 -0.471 1.00 0.00 C ATOM 106 O GLU A 17 -1.806 10.971 -0.203 1.00 0.00 O ATOM 107 CB GLU A 17 -1.997 14.241 -0.784 1.00 0.00 C ATOM 108 CG GLU A 17 -0.508 14.546 -0.725 1.00 0.00 C ATOM 109 CD GLU A 17 -0.065 15.004 0.649 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.246 16.198 0.959 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.457 14.167 1.413 1.00 0.00 O ATOM 0 H GLU A 17 -3.777 14.085 -2.485 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.465 12.621 -2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.507 15.059 -1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.392 14.202 0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.054 13.655 -1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.269 15.318 -1.457 1.00 0.00 H new ATOM 118 N VAL A 18 -3.846 11.889 0.074 1.00 0.00 N ATOM 119 CA VAL A 18 -4.279 10.895 1.051 1.00 0.00 C ATOM 120 C VAL A 18 -4.521 9.556 0.363 1.00 0.00 C ATOM 121 O VAL A 18 -4.095 8.507 0.855 1.00 0.00 O ATOM 122 CB VAL A 18 -5.540 11.360 1.834 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.794 10.606 1.404 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.319 11.205 3.330 1.00 0.00 C ATOM 0 H VAL A 18 -4.543 12.601 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.481 10.774 1.783 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.697 12.413 1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.649 10.964 1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.973 10.774 0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.657 9.540 1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.210 11.534 3.865 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.122 10.158 3.562 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.467 11.811 3.637 1.00 0.00 H new ATOM 134 N LEU A 19 -5.166 9.599 -0.802 1.00 0.00 N ATOM 135 CA LEU A 19 -5.412 8.386 -1.571 1.00 0.00 C ATOM 136 C LEU A 19 -4.083 7.760 -1.982 1.00 0.00 C ATOM 137 O LEU A 19 -3.954 6.536 -2.034 1.00 0.00 O ATOM 138 CB LEU A 19 -6.262 8.694 -2.810 1.00 0.00 C ATOM 139 CG LEU A 19 -7.729 9.033 -2.534 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.155 10.255 -3.330 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.621 7.853 -2.872 1.00 0.00 C ATOM 0 H LEU A 19 -5.524 10.454 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.962 7.680 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.808 9.530 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.225 7.833 -3.478 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.832 9.256 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.201 10.480 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.537 11.107 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.033 10.056 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.660 8.113 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.509 7.602 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.336 6.995 -2.263 1.00 0.00 H new ATOM 153 N GLU A 20 -3.092 8.614 -2.236 1.00 0.00 N ATOM 154 CA GLU A 20 -1.762 8.169 -2.605 1.00 0.00 C ATOM 155 C GLU A 20 -1.007 7.709 -1.361 1.00 0.00 C ATOM 156 O GLU A 20 -0.133 6.849 -1.437 1.00 0.00 O ATOM 157 CB GLU A 20 -1.014 9.301 -3.304 1.00 0.00 C ATOM 158 CG GLU A 20 -0.766 9.046 -4.784 1.00 0.00 C ATOM 159 CD GLU A 20 -0.011 7.758 -5.048 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.223 7.748 -4.873 1.00 0.00 O ATOM 161 OE2 GLU A 20 -0.657 6.760 -5.432 1.00 0.00 O ATOM 0 H GLU A 20 -3.194 9.628 -2.190 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.838 7.328 -3.294 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.583 10.224 -3.193 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.057 9.455 -2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.722 9.013 -5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.204 9.882 -5.201 1.00 0.00 H new HETATM 168 N NLE A 21 -1.386 8.264 -0.205 1.00 0.00 N HETATM 169 CA NLE A 21 -0.778 7.884 1.065 1.00 0.00 C HETATM 170 C NLE A 21 -1.167 6.447 1.386 1.00 0.00 C HETATM 171 O NLE A 21 -0.337 5.645 1.812 1.00 0.00 O HETATM 172 CB NLE A 21 -1.223 8.829 2.188 1.00 0.00 C HETATM 173 CG NLE A 21 -0.067 9.516 2.901 1.00 0.00 C HETATM 174 CD NLE A 21 0.453 10.703 2.105 1.00 0.00 C HETATM 175 CE NLE A 21 1.451 10.322 1.037 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.393 9.852 3.885 1.00 0.00 H new HETATM 0 HG2 NLE A 21 0.740 8.801 3.059 1.00 0.00 H new HETATM 0 HE3 NLE A 21 2.311 9.837 1.499 1.00 0.00 H new HETATM 0 HE2 NLE A 21 0.984 9.636 0.331 1.00 0.00 H new HETATM 0 HE1 NLE A 21 1.779 11.218 0.509 1.00 0.00 H new HETATM 0 HD3 NLE A 21 -0.389 11.214 1.638 1.00 0.00 H new HETATM 0 HD2 NLE A 21 0.918 11.413 2.789 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -1.885 9.588 1.771 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -1.805 8.265 2.917 1.00 0.00 H new HETATM 0 HA NLE A 21 0.306 7.959 0.984 1.00 0.00 H new ATOM 187 N ALA A 22 -2.437 6.118 1.129 1.00 0.00 N ATOM 188 CA ALA A 22 -2.930 4.763 1.339 1.00 0.00 C ATOM 189 C ALA A 22 -2.421 3.856 0.217 1.00 0.00 C ATOM 190 O ALA A 22 -2.059 2.701 0.448 1.00 0.00 O ATOM 191 CB ALA A 22 -4.452 4.749 1.402 1.00 0.00 C ATOM 0 H ALA A 22 -3.136 6.772 0.777 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.556 4.389 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.800 3.728 1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.788 5.378 2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.858 5.131 0.465 1.00 0.00 H new ATOM 197 N ARG A 23 -2.369 4.409 -1.001 1.00 0.00 N ATOM 198 CA ARG A 23 -1.881 3.685 -2.166 1.00 0.00 C ATOM 199 C ARG A 23 -0.392 3.390 -2.020 1.00 0.00 C ATOM 200 O ARG A 23 0.309 4.065 -1.265 1.00 0.00 O ATOM 201 CB ARG A 23 -2.129 4.509 -3.429 1.00 0.00 C ATOM 202 CG ARG A 23 -2.463 3.674 -4.655 1.00 0.00 C ATOM 203 CD ARG A 23 -3.911 3.218 -4.628 1.00 0.00 C ATOM 204 NE ARG A 23 -4.838 4.355 -4.597 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.504 4.814 -5.651 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.311 4.297 -6.850 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.353 5.810 -5.506 1.00 0.00 N ATOM 0 H ARG A 23 -2.664 5.365 -1.199 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.418 2.740 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.947 5.205 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.243 5.108 -3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.279 4.257 -5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.806 2.805 -4.697 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.116 2.605 -5.506 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.078 2.588 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.981 4.826 -3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.644 3.536 -6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.829 4.659 -7.651 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.498 6.227 -4.586 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.866 6.165 -6.313 1.00 0.00 H new ATOM 221 N ALA A 24 0.091 2.374 -2.733 1.00 0.00 N ATOM 222 CA ALA A 24 1.503 1.991 -2.664 1.00 0.00 C ATOM 223 C ALA A 24 1.852 1.454 -1.275 1.00 0.00 C ATOM 224 O ALA A 24 2.238 0.294 -1.135 1.00 0.00 O ATOM 225 CB ALA A 24 2.394 3.174 -3.037 1.00 0.00 C ATOM 0 H ALA A 24 -0.471 1.802 -3.363 1.00 0.00 H new ATOM 0 HA ALA A 24 1.681 1.192 -3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.440 2.873 -2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.163 3.497 -4.052 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.215 3.997 -2.345 1.00 0.00 H new ATOM 231 N GLU A 25 1.685 2.295 -0.255 1.00 0.00 N ATOM 232 CA GLU A 25 1.961 1.908 1.129 1.00 0.00 C ATOM 233 C GLU A 25 1.210 0.630 1.497 1.00 0.00 C ATOM 234 O GLU A 25 1.804 -0.323 2.009 1.00 0.00 O ATOM 235 CB GLU A 25 1.575 3.039 2.083 1.00 0.00 C ATOM 236 CG GLU A 25 2.772 3.818 2.600 1.00 0.00 C ATOM 237 CD GLU A 25 2.961 3.682 4.097 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.669 2.742 4.519 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.403 4.512 4.844 1.00 0.00 O ATOM 0 H GLU A 25 1.358 3.255 -0.362 1.00 0.00 H new ATOM 0 HA GLU A 25 3.030 1.716 1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.898 3.723 1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.028 2.622 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.672 3.471 2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.650 4.872 2.348 1.00 0.00 H new ATOM 246 N GLN A 26 -0.099 0.610 1.217 1.00 0.00 N ATOM 247 CA GLN A 26 -0.936 -0.558 1.506 1.00 0.00 C ATOM 248 C GLN A 26 -0.362 -1.840 0.885 1.00 0.00 C ATOM 249 O GLN A 26 -0.655 -2.938 1.351 1.00 0.00 O ATOM 250 CB GLN A 26 -2.375 -0.328 1.019 1.00 0.00 C ATOM 251 CG GLN A 26 -2.490 0.011 -0.463 1.00 0.00 C ATOM 252 CD GLN A 26 -2.833 -1.194 -1.318 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.876 -1.645 -2.112 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.948 -1.705 -1.270 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.600 1.390 0.791 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.946 -0.690 2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.962 -1.224 1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.818 0.481 1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.255 0.776 -0.598 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.548 0.438 -0.807 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.657 -1.325 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.166 -2.510 -1.857 1.00 0.00 H new ATOM 263 N LEU A 27 0.464 -1.700 -0.157 1.00 0.00 N ATOM 264 CA LEU A 27 1.079 -2.853 -0.811 1.00 0.00 C ATOM 265 C LEU A 27 2.558 -2.955 -0.454 1.00 0.00 C ATOM 266 O LEU A 27 3.036 -4.033 -0.120 1.00 0.00 O ATOM 267 CB LEU A 27 0.905 -2.768 -2.332 1.00 0.00 C ATOM 268 CG LEU A 27 1.812 -3.688 -3.148 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.546 -5.142 -2.802 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.608 -3.447 -4.634 1.00 0.00 C ATOM 0 H LEU A 27 0.720 -0.800 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 27 0.576 -3.751 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.132 -2.999 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.084 -1.739 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 27 2.849 -3.462 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.201 -5.782 -3.393 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.739 -5.305 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.506 -5.384 -3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.261 -4.109 -5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.569 -3.648 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.848 -2.410 -4.871 1.00 0.00 H new ATOM 282 N ALA A 28 3.279 -1.837 -0.511 1.00 0.00 N ATOM 283 CA ALA A 28 4.700 -1.836 -0.169 1.00 0.00 C ATOM 284 C ALA A 28 4.931 -2.521 1.180 1.00 0.00 C ATOM 285 O ALA A 28 5.904 -3.255 1.354 1.00 0.00 O ATOM 286 CB ALA A 28 5.248 -0.415 -0.159 1.00 0.00 C ATOM 0 H ALA A 28 2.907 -0.928 -0.788 1.00 0.00 H new ATOM 0 HA ALA A 28 5.238 -2.401 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.307 -0.435 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.122 0.030 -1.146 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.707 0.178 0.578 1.00 0.00 H new ATOM 292 N GLN A 29 4.007 -2.302 2.118 1.00 0.00 N ATOM 293 CA GLN A 29 4.090 -2.924 3.438 1.00 0.00 C ATOM 294 C GLN A 29 3.528 -4.347 3.382 1.00 0.00 C ATOM 295 O GLN A 29 4.077 -5.272 3.985 1.00 0.00 O ATOM 296 CB GLN A 29 3.322 -2.093 4.472 1.00 0.00 C ATOM 297 CG GLN A 29 3.719 -0.623 4.493 1.00 0.00 C ATOM 298 CD GLN A 29 5.116 -0.385 5.040 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.840 -1.322 5.379 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.501 0.877 5.132 1.00 0.00 N ATOM 0 H GLN A 29 3.195 -1.699 1.987 1.00 0.00 H new ATOM 0 HA GLN A 29 5.137 -2.967 3.738 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.254 -2.169 4.266 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.486 -2.519 5.462 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.660 -0.224 3.481 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.001 -0.069 5.097 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.871 1.625 4.841 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.427 1.102 5.494 1.00 0.00 H new ATOM 309 N GLU A 30 2.439 -4.512 2.629 1.00 0.00 N ATOM 310 CA GLU A 30 1.798 -5.814 2.460 1.00 0.00 C ATOM 311 C GLU A 30 2.685 -6.763 1.670 1.00 0.00 C ATOM 312 O GLU A 30 2.734 -7.953 1.969 1.00 0.00 O ATOM 313 CB GLU A 30 0.442 -5.655 1.771 1.00 0.00 C ATOM 314 CG GLU A 30 -0.535 -6.761 2.119 1.00 0.00 C ATOM 315 CD GLU A 30 -1.469 -6.380 3.257 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.581 -5.902 3.025 1.00 0.00 O ATOM 0 H GLU A 30 1.981 -3.753 2.124 1.00 0.00 H new ATOM 0 HA GLU A 30 1.641 -6.244 3.449 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.009 -4.695 2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.590 -5.635 0.691 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.125 -7.010 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.020 -7.658 2.394 1.00 0.00 H new ATOM 323 N ALA A 31 3.403 -6.241 0.679 1.00 0.00 N ATOM 324 CA ALA A 31 4.300 -7.063 -0.116 1.00 0.00 C ATOM 325 C ALA A 31 5.316 -7.747 0.791 1.00 0.00 C ATOM 326 O ALA A 31 5.593 -8.939 0.641 1.00 0.00 O ATOM 327 CB ALA A 31 4.980 -6.218 -1.185 1.00 0.00 C ATOM 0 H ALA A 31 3.379 -5.257 0.411 1.00 0.00 H new ATOM 0 HA ALA A 31 3.727 -7.839 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.649 -6.845 -1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.225 -5.781 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.553 -5.422 -0.710 1.00 0.00 H new ATOM 333 N HIS A 32 5.827 -6.995 1.769 1.00 0.00 N ATOM 334 CA HIS A 32 6.772 -7.536 2.743 1.00 0.00 C ATOM 335 C HIS A 32 6.121 -8.694 3.516 1.00 0.00 C ATOM 336 O HIS A 32 6.806 -9.604 3.987 1.00 0.00 O ATOM 337 CB HIS A 32 7.232 -6.421 3.701 1.00 0.00 C ATOM 338 CG HIS A 32 7.637 -6.892 5.068 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.906 -7.428 6.072 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.931 -6.819 5.537 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.760 -7.664 7.121 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.978 -7.288 6.771 1.00 0.00 N flip ATOM 0 H HIS A 32 5.601 -6.010 1.906 1.00 0.00 H new ATOM 0 HA HIS A 32 7.648 -7.923 2.223 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.074 -5.897 3.248 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.425 -5.696 3.806 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.775 -6.438 4.982 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.482 -8.087 8.075 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.812 -7.350 7.355 1.00 0.00 H new ATOM 351 N LYS A 33 4.785 -8.659 3.613 1.00 0.00 N ATOM 352 CA LYS A 33 4.024 -9.697 4.291 1.00 0.00 C ATOM 353 C LYS A 33 3.639 -10.781 3.292 1.00 0.00 C ATOM 354 O LYS A 33 3.920 -11.963 3.496 1.00 0.00 O ATOM 355 CB LYS A 33 2.763 -9.091 4.912 1.00 0.00 C ATOM 356 CG LYS A 33 1.810 -10.118 5.481 1.00 0.00 C ATOM 357 CD LYS A 33 0.497 -10.063 4.737 1.00 0.00 C ATOM 358 CE LYS A 33 -0.483 -9.118 5.403 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.140 -8.294 4.410 1.00 0.00 N ATOM 0 H LYS A 33 4.211 -7.911 3.223 1.00 0.00 H new ATOM 0 HA LYS A 33 4.634 -10.136 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.055 -8.401 5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.242 -8.505 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.244 -11.115 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.646 -9.928 6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.673 -9.741 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.064 -11.062 4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.226 -9.688 5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.041 -8.487 6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.123 -8.117 4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.636 -7.388 4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.133 -8.784 3.493 1.00 0.00 H new ATOM 371 N ASN A 34 3.004 -10.356 2.199 1.00 0.00 N ATOM 372 CA ASN A 34 2.585 -11.270 1.140 1.00 0.00 C ATOM 373 C ASN A 34 3.734 -12.183 0.724 1.00 0.00 C ATOM 374 O ASN A 34 3.562 -13.397 0.615 1.00 0.00 O ATOM 375 CB ASN A 34 2.084 -10.481 -0.072 1.00 0.00 C ATOM 376 CG ASN A 34 1.134 -11.281 -0.941 1.00 0.00 C ATOM 377 OD1 ASN A 34 1.285 -11.329 -2.158 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.153 -11.920 -0.323 1.00 0.00 N ATOM 0 H ASN A 34 2.768 -9.379 2.025 1.00 0.00 H new ATOM 0 HA ASN A 34 1.774 -11.888 1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.581 -9.577 0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.937 -10.163 -0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.511 -12.477 -0.861 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.061 -11.855 0.691 1.00 0.00 H new ATOM 385 N ARG A 35 4.908 -11.588 0.513 1.00 0.00 N ATOM 386 CA ARG A 35 6.095 -12.351 0.127 1.00 0.00 C ATOM 387 C ARG A 35 6.371 -13.480 1.126 1.00 0.00 C ATOM 388 O ARG A 35 6.921 -14.515 0.757 1.00 0.00 O ATOM 389 CB ARG A 35 7.317 -11.433 0.021 1.00 0.00 C ATOM 390 CG ARG A 35 7.216 -10.406 -1.099 1.00 0.00 C ATOM 391 CD ARG A 35 7.942 -10.863 -2.355 1.00 0.00 C ATOM 392 NE ARG A 35 7.008 -11.225 -3.427 1.00 0.00 N ATOM 393 CZ ARG A 35 6.210 -10.366 -4.053 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.207 -9.090 -3.718 1.00 0.00 N ATOM 395 NH2 ARG A 35 5.414 -10.788 -5.013 1.00 0.00 N ATOM 0 H ARG A 35 5.062 -10.584 0.602 1.00 0.00 H new ATOM 0 HA ARG A 35 5.903 -12.794 -0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.452 -10.912 0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 35 8.206 -12.043 -0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.167 -10.225 -1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.636 -9.458 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.602 -10.068 -2.702 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.572 -11.720 -2.118 1.00 0.00 H new ATOM 0 HE ARG A 35 6.968 -12.204 -3.712 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.820 -8.757 -2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.592 -8.437 -4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.410 -11.774 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.801 -10.129 -5.494 1.00 0.00 H new ATOM 409 N LYS A 36 5.968 -13.283 2.386 1.00 0.00 N ATOM 410 CA LYS A 36 6.157 -14.292 3.420 1.00 0.00 C ATOM 411 C LYS A 36 5.066 -15.352 3.331 1.00 0.00 C ATOM 412 O LYS A 36 5.349 -16.550 3.290 1.00 0.00 O ATOM 413 CB LYS A 36 6.138 -13.642 4.805 1.00 0.00 C ATOM 414 CG LYS A 36 7.151 -12.527 4.978 1.00 0.00 C ATOM 415 CD LYS A 36 6.848 -11.692 6.214 1.00 0.00 C ATOM 416 CE LYS A 36 7.968 -11.778 7.238 1.00 0.00 C ATOM 417 NZ LYS A 36 9.198 -11.069 6.777 1.00 0.00 N ATOM 0 H LYS A 36 5.509 -12.431 2.709 1.00 0.00 H new ATOM 0 HA LYS A 36 7.125 -14.768 3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.141 -13.245 4.995 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.325 -14.408 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.152 -12.951 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.146 -11.888 4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.700 -10.652 5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.916 -12.033 6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.632 -11.347 8.181 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.203 -12.824 7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.938 -11.151 7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.534 -11.497 5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.980 -10.065 6.616 1.00 0.00 H new ATOM 431 N LEU A 37 3.814 -14.900 3.277 1.00 0.00 N ATOM 432 CA LEU A 37 2.673 -15.807 3.168 1.00 0.00 C ATOM 433 C LEU A 37 2.780 -16.674 1.908 1.00 0.00 C ATOM 434 O LEU A 37 2.149 -17.728 1.818 1.00 0.00 O ATOM 435 CB LEU A 37 1.361 -15.014 3.152 1.00 0.00 C ATOM 436 CG LEU A 37 1.120 -14.127 4.375 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.200 -13.387 4.241 1.00 0.00 C ATOM 438 CD2 LEU A 37 1.135 -14.956 5.651 1.00 0.00 C ATOM 0 H LEU A 37 3.564 -13.911 3.307 1.00 0.00 H new ATOM 0 HA LEU A 37 2.679 -16.464 4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.345 -14.388 2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.532 -15.716 3.063 1.00 0.00 H new ATOM 0 HG LEU A 37 1.926 -13.395 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.357 -12.760 5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.178 -12.762 3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.014 -14.107 4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.962 -14.306 6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.351 -15.711 5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.104 -15.445 5.756 1.00 0.00 H new HETATM 450 N NLE A 38 3.593 -16.231 0.941 1.00 0.00 N HETATM 451 CA NLE A 38 3.789 -16.969 -0.306 1.00 0.00 C HETATM 452 C NLE A 38 4.298 -18.390 -0.055 1.00 0.00 C HETATM 453 O NLE A 38 4.067 -19.285 -0.867 1.00 0.00 O HETATM 454 CB NLE A 38 4.756 -16.215 -1.217 1.00 0.00 C HETATM 455 CG NLE A 38 4.163 -15.845 -2.567 1.00 0.00 C HETATM 456 CD NLE A 38 3.452 -14.502 -2.516 1.00 0.00 C HETATM 457 CE NLE A 38 2.096 -14.564 -1.856 1.00 0.00 C HETATM 0 HG3 NLE A 38 4.954 -15.810 -3.316 1.00 0.00 H new HETATM 0 HG2 NLE A 38 3.461 -16.617 -2.881 1.00 0.00 H new HETATM 0 HE3 NLE A 38 1.454 -15.252 -2.407 1.00 0.00 H new HETATM 0 HE2 NLE A 38 2.207 -14.914 -0.830 1.00 0.00 H new HETATM 0 HE1 NLE A 38 1.646 -13.571 -1.855 1.00 0.00 H new HETATM 0 HD3 NLE A 38 4.077 -13.789 -1.978 1.00 0.00 H new HETATM 0 HD2 NLE A 38 3.336 -14.122 -3.531 1.00 0.00 H new HETATM 0 HB3 NLE A 38 5.082 -15.306 -0.712 1.00 0.00 H new HETATM 0 HB2 NLE A 38 5.644 -16.827 -1.376 1.00 0.00 H new HETATM 0 HA NLE A 38 2.819 -17.050 -0.796 1.00 0.00 H new ATOM 469 N GLU A 39 4.971 -18.599 1.077 1.00 0.00 N ATOM 470 CA GLU A 39 5.486 -19.920 1.430 1.00 0.00 C ATOM 471 C GLU A 39 4.338 -20.854 1.821 1.00 0.00 C ATOM 472 O GLU A 39 4.429 -22.070 1.662 1.00 0.00 O ATOM 473 CB GLU A 39 6.493 -19.809 2.575 1.00 0.00 C ATOM 474 CG GLU A 39 7.946 -19.849 2.118 1.00 0.00 C ATOM 475 CD GLU A 39 8.735 -20.975 2.758 1.00 0.00 C ATOM 476 OE1 GLU A 39 8.489 -22.146 2.407 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.603 -20.683 3.609 1.00 0.00 O ATOM 0 H GLU A 39 5.171 -17.871 1.763 1.00 0.00 H new ATOM 0 HA GLU A 39 5.992 -20.338 0.560 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.316 -18.878 3.114 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.320 -20.623 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.978 -19.960 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.423 -18.898 2.355 1.00 0.00 H new ATOM 484 N ILE A 40 3.253 -20.265 2.326 1.00 0.00 N ATOM 485 CA ILE A 40 2.073 -21.027 2.739 1.00 0.00 C ATOM 486 C ILE A 40 0.942 -20.928 1.709 1.00 0.00 C ATOM 487 O ILE A 40 0.124 -21.841 1.588 1.00 0.00 O ATOM 488 CB ILE A 40 1.548 -20.553 4.114 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.699 -20.407 5.112 1.00 0.00 C ATOM 490 CG2 ILE A 40 0.506 -21.526 4.651 1.00 0.00 C ATOM 491 CD1 ILE A 40 2.328 -19.628 6.355 1.00 0.00 C ATOM 0 H ILE A 40 3.167 -19.257 2.459 1.00 0.00 H new ATOM 0 HA ILE A 40 2.390 -22.067 2.815 1.00 0.00 H new ATOM 0 HB ILE A 40 1.080 -19.577 3.982 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.043 -21.399 5.404 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.536 -19.912 4.619 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.147 -21.177 5.619 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.330 -21.585 3.954 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.954 -22.513 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.192 -19.565 7.016 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.012 -18.623 6.074 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.512 -20.134 6.871 1.00 0.00 H new ATOM 503 N ILE A 41 0.893 -19.815 0.972 1.00 0.00 N ATOM 504 CA ILE A 41 -0.143 -19.601 -0.038 1.00 0.00 C ATOM 505 C ILE A 41 -0.125 -20.698 -1.106 1.00 0.00 C ATOM 506 O ILE A 41 -1.046 -20.804 -1.917 1.00 0.00 O ATOM 507 CB ILE A 41 0.012 -18.218 -0.714 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.329 -17.755 -1.282 1.00 0.00 C ATOM 509 CG2 ILE A 41 1.067 -18.262 -1.811 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.300 -16.348 -1.836 1.00 0.00 C ATOM 0 H ILE A 41 1.560 -19.048 1.057 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.101 -19.637 0.480 1.00 0.00 H new ATOM 0 HB ILE A 41 0.340 -17.504 0.041 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.636 -18.441 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.085 -17.812 -0.499 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.156 -17.277 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.026 -18.550 -1.382 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.775 -18.990 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.286 -16.088 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.025 -15.651 -1.045 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.568 -16.289 -2.642 1.00 0.00 H new TER 522 ILE A 41