USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 hydrogens (59 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 4 DPN H : A 4 DPN N : A 3 THR C :(H bumps) USER MOD NoAdj-H: A 13 NLE H : A 13 NLE N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 19 2ML H2 : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 19 2ML H : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 25 LYS HZ1 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 25 LYS HZ2 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 30 NLE HN2 : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 30 NLE H : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 GLU C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 167:sc= 0 (180deg=-0.178) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.0643 K(o=-0.064,f=-0.78) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= -18.5! (180deg=-18.7!) USER MOD Single : A 26 ASN : amide:sc= 0.25 X(o=0.25,f=-0.00046) USER MOD Single : A 28 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.908) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.851 8.450 -6.869 1.00 0.00 N ATOM 2 CA ASP A 1 -13.683 8.911 -5.771 1.00 0.00 C ATOM 3 C ASP A 1 -13.152 8.334 -4.457 1.00 0.00 C ATOM 4 O ASP A 1 -13.924 7.856 -3.629 1.00 0.00 O ATOM 5 CB ASP A 1 -15.129 8.442 -5.942 1.00 0.00 C ATOM 6 CG ASP A 1 -16.176 9.298 -5.226 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.479 10.388 -5.760 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.649 8.845 -4.161 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.325 8.651 -7.772 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.935 8.942 -6.841 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.696 7.425 -6.781 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.655 10.001 -5.761 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.365 8.421 -7.006 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.208 7.418 -5.578 1.00 0.00 H new ATOM 12 N LEU A 2 -11.837 8.397 -4.309 1.00 0.00 N ATOM 13 CA LEU A 2 -11.193 7.888 -3.111 1.00 0.00 C ATOM 14 C LEU A 2 -9.677 7.889 -3.310 1.00 0.00 C ATOM 15 O LEU A 2 -8.922 8.099 -2.362 1.00 0.00 O ATOM 16 CB LEU A 2 -11.763 6.517 -2.738 1.00 0.00 C ATOM 17 CG LEU A 2 -11.981 5.544 -3.899 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.053 4.333 -3.780 1.00 0.00 C ATOM 19 CD2 LEU A 2 -13.451 5.132 -4.000 1.00 0.00 C ATOM 0 H LEU A 2 -11.200 8.793 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.403 8.538 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.091 6.049 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.716 6.667 -2.232 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.726 6.056 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.228 3.657 -4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.015 4.667 -3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.254 3.811 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.579 4.441 -4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.757 4.645 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.066 6.016 -4.165 1.00 0.00 H new ATOM 30 N THR A 3 -9.276 7.652 -4.552 1.00 0.00 N ATOM 31 CA THR A 3 -7.863 7.625 -4.888 1.00 0.00 C ATOM 32 C THR A 3 -7.253 9.020 -4.751 1.00 0.00 C ATOM 33 O THR A 3 -6.369 9.236 -3.923 1.00 0.00 O ATOM 34 CB THR A 3 -7.723 7.037 -6.294 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.333 5.753 -6.197 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.270 6.734 -6.661 1.00 0.00 C ATOM 0 H THR A 3 -9.905 7.477 -5.336 1.00 0.00 H new ATOM 0 HA THR A 3 -7.306 6.993 -4.197 1.00 0.00 H new ATOM 0 HB THR A 3 -8.142 7.733 -7.021 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.288 5.303 -7.066 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.228 6.319 -7.668 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.686 7.653 -6.623 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.859 6.013 -5.954 1.00 0.00 H new HETATM 44 N DPN A 4 -7.751 9.934 -5.572 1.00 0.00 N HETATM 45 CA DPN A 4 -7.266 11.302 -5.551 1.00 0.00 C HETATM 46 C DPN A 4 -7.252 11.858 -4.125 1.00 0.00 C HETATM 47 O DPN A 4 -6.478 12.764 -3.817 1.00 0.00 O HETATM 48 CB DPN A 4 -5.836 11.279 -6.092 1.00 0.00 C HETATM 49 CG DPN A 4 -5.604 12.215 -7.280 1.00 0.00 C HETATM 50 CD1 DPN A 4 -5.150 13.479 -7.072 1.00 0.00 C HETATM 51 CD2 DPN A 4 -5.853 11.782 -8.545 1.00 0.00 C HETATM 52 CE1 DPN A 4 -4.934 14.347 -8.175 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.637 12.650 -9.648 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.182 13.914 -9.440 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.016 14.580 -10.287 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -5.836 12.303 -10.662 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.569 15.360 -8.008 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.218 10.769 -8.712 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -4.952 13.827 -6.058 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.151 11.551 -5.289 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -5.588 10.261 -6.391 1.00 0.00 H new HETATM 0 HA DPN A 4 -7.917 11.936 -6.152 1.00 0.00 H new HETATM 0 H2 DPN A 4 -7.817 9.430 -6.456 1.00 0.00 H new ATOM 64 N HIS A 5 -8.113 11.291 -3.295 1.00 0.00 N ATOM 65 CA HIS A 5 -8.209 11.717 -1.909 1.00 0.00 C ATOM 66 C HIS A 5 -6.995 11.207 -1.131 1.00 0.00 C ATOM 67 O HIS A 5 -6.498 11.887 -0.235 1.00 0.00 O ATOM 68 CB HIS A 5 -9.537 11.274 -1.295 1.00 0.00 C ATOM 69 CG HIS A 5 -10.202 12.328 -0.442 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.658 13.530 -0.957 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.486 12.348 0.891 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.188 14.234 0.033 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.079 13.499 1.178 1.00 0.00 N ATOM 0 H HIS A 5 -8.752 10.539 -3.555 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.198 12.806 -1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.218 10.987 -2.096 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.366 10.385 -0.688 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.265 11.559 1.595 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.629 15.216 -0.051 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.401 13.787 2.102 1.00 0.00 H new ATOM 81 N LEU A 6 -6.555 10.013 -1.500 1.00 0.00 N ATOM 82 CA LEU A 6 -5.409 9.403 -0.848 1.00 0.00 C ATOM 83 C LEU A 6 -4.165 10.253 -1.111 1.00 0.00 C ATOM 84 O LEU A 6 -4.008 11.328 -0.531 1.00 0.00 O ATOM 85 CB LEU A 6 -5.260 7.943 -1.281 1.00 0.00 C ATOM 86 CG LEU A 6 -6.457 7.035 -0.998 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.006 5.593 -0.753 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.297 7.577 0.159 1.00 0.00 C ATOM 0 H LEU A 6 -6.972 9.452 -2.243 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.555 9.377 0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.058 7.921 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.386 7.524 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.095 7.027 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.877 4.968 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.485 5.220 -1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.334 5.563 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.141 6.912 0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.683 7.635 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.666 8.571 -0.094 1.00 0.00 H new ATOM 99 N LEU A 7 -3.311 9.741 -1.987 1.00 0.00 N ATOM 100 CA LEU A 7 -2.086 10.439 -2.335 1.00 0.00 C ATOM 101 C LEU A 7 -1.695 11.378 -1.190 1.00 0.00 C ATOM 102 O LEU A 7 -1.661 10.967 -0.031 1.00 0.00 O ATOM 103 CB LEU A 7 -2.236 11.145 -3.684 1.00 0.00 C ATOM 104 CG LEU A 7 -2.639 10.259 -4.863 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.719 11.071 -6.158 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.697 9.062 -4.996 1.00 0.00 C ATOM 0 H LEU A 7 -3.445 8.850 -2.466 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.267 9.730 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.980 11.935 -3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.290 11.629 -3.926 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.636 9.865 -4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.008 10.417 -6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.461 11.862 -6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.746 11.514 -6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.006 8.448 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.679 9.416 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.734 8.467 -4.083 1.00 0.00 H new ATOM 117 N ARG A 8 -1.413 12.620 -1.554 1.00 0.00 N ATOM 118 CA ARG A 8 -1.026 13.619 -0.574 1.00 0.00 C ATOM 119 C ARG A 8 -0.151 12.987 0.510 1.00 0.00 C ATOM 120 O ARG A 8 1.064 12.881 0.347 1.00 0.00 O ATOM 121 CB ARG A 8 -2.256 14.252 0.080 1.00 0.00 C ATOM 122 CG ARG A 8 -2.965 15.202 -0.888 1.00 0.00 C ATOM 123 CD ARG A 8 -2.079 16.403 -1.224 1.00 0.00 C ATOM 124 NE ARG A 8 -1.867 16.482 -2.688 1.00 0.00 N ATOM 125 CZ ARG A 8 -1.506 17.599 -3.335 1.00 0.00 C ATOM 126 NH1 ARG A 8 -1.315 18.736 -2.653 1.00 0.00 N ATOM 127 NH2 ARG A 8 -1.336 17.576 -4.664 1.00 0.00 N ATOM 0 H ARG A 8 -1.445 12.957 -2.516 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.464 14.395 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.946 13.470 0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.956 14.797 0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.223 14.669 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.899 15.547 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.545 17.321 -0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.120 16.312 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.004 15.634 -3.238 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.444 18.752 -1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.040 19.586 -3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.481 16.709 -5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.061 18.425 -5.158 1.00 0.00 H new ATOM 138 N GLU A 9 -0.801 12.584 1.592 1.00 0.00 N ATOM 139 CA GLU A 9 -0.096 11.965 2.702 1.00 0.00 C ATOM 140 C GLU A 9 0.845 10.871 2.190 1.00 0.00 C ATOM 141 O GLU A 9 1.910 10.648 2.761 1.00 0.00 O ATOM 142 CB GLU A 9 -1.079 11.405 3.732 1.00 0.00 C ATOM 143 CG GLU A 9 -1.877 10.237 3.150 1.00 0.00 C ATOM 144 CD GLU A 9 -3.348 10.321 3.562 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.590 10.668 4.738 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.199 10.037 2.690 1.00 0.00 O ATOM 0 H GLU A 9 -1.808 12.674 1.724 1.00 0.00 H new ATOM 0 HA GLU A 9 0.503 12.729 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.535 11.073 4.616 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.761 12.192 4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.799 10.244 2.063 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.452 9.294 3.494 1.00 0.00 H new ATOM 151 N VAL A 10 0.414 10.218 1.120 1.00 0.00 N ATOM 152 CA VAL A 10 1.203 9.153 0.526 1.00 0.00 C ATOM 153 C VAL A 10 2.351 9.765 -0.280 1.00 0.00 C ATOM 154 O VAL A 10 3.520 9.547 0.034 1.00 0.00 O ATOM 155 CB VAL A 10 0.305 8.240 -0.310 1.00 0.00 C ATOM 156 CG1 VAL A 10 1.056 6.980 -0.745 1.00 0.00 C ATOM 157 CG2 VAL A 10 -0.974 7.882 0.450 1.00 0.00 C ATOM 0 H VAL A 10 -0.471 10.406 0.650 1.00 0.00 H new ATOM 0 HA VAL A 10 1.647 8.528 1.301 1.00 0.00 H new ATOM 0 HB VAL A 10 0.018 8.785 -1.209 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.394 6.348 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.922 7.261 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.387 6.431 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.594 7.232 -0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.715 7.366 1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.525 8.793 0.685 1.00 0.00 H new ATOM 167 N LEU A 11 1.977 10.517 -1.305 1.00 0.00 N ATOM 168 CA LEU A 11 2.960 11.161 -2.158 1.00 0.00 C ATOM 169 C LEU A 11 4.026 11.830 -1.288 1.00 0.00 C ATOM 170 O LEU A 11 5.201 11.860 -1.651 1.00 0.00 O ATOM 171 CB LEU A 11 2.276 12.118 -3.137 1.00 0.00 C ATOM 172 CG LEU A 11 1.541 11.467 -4.310 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.796 12.514 -5.141 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.501 10.634 -5.163 1.00 0.00 C ATOM 0 H LEU A 11 1.006 10.694 -1.564 1.00 0.00 H new ATOM 0 HA LEU A 11 3.470 10.421 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.563 12.727 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.030 12.796 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 11 0.792 10.785 -3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.282 12.024 -5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.067 13.025 -4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.508 13.240 -5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.954 10.182 -5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.289 11.276 -5.557 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.945 9.850 -4.550 1.00 0.00 H new ATOM 185 N GLU A 12 3.578 12.349 -0.155 1.00 0.00 N ATOM 186 CA GLU A 12 4.478 13.015 0.772 1.00 0.00 C ATOM 187 C GLU A 12 5.215 11.986 1.630 1.00 0.00 C ATOM 188 O GLU A 12 6.441 11.911 1.598 1.00 0.00 O ATOM 189 CB GLU A 12 3.721 14.017 1.647 1.00 0.00 C ATOM 190 CG GLU A 12 4.141 15.453 1.324 1.00 0.00 C ATOM 191 CD GLU A 12 3.359 16.457 2.174 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.151 16.615 1.896 1.00 0.00 O ATOM 193 OE2 GLU A 12 3.988 17.042 3.082 1.00 0.00 O ATOM 0 H GLU A 12 2.603 12.322 0.143 1.00 0.00 H new ATOM 0 HA GLU A 12 5.216 13.571 0.194 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.648 13.904 1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.914 13.806 2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.209 15.573 1.504 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.971 15.656 0.267 1.00 0.00 H new HETATM 198 N NLE A 13 4.435 11.216 2.375 1.00 0.00 N HETATM 199 CA NLE A 13 4.999 10.194 3.240 1.00 0.00 C HETATM 200 C NLE A 13 6.104 9.418 2.522 1.00 0.00 C HETATM 201 O NLE A 13 7.192 9.237 3.067 1.00 0.00 O HETATM 202 CB NLE A 13 3.891 9.223 3.685 1.00 0.00 C HETATM 203 CG NLE A 13 4.530 7.968 4.307 1.00 0.00 C HETATM 204 CD NLE A 13 3.422 6.997 4.751 1.00 0.00 C HETATM 205 CE NLE A 13 2.371 6.875 3.634 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.685 11.817 2.717 1.00 0.00 H new HETATM 0 HG3 NLE A 13 5.185 7.483 3.583 1.00 0.00 H new HETATM 0 HG2 NLE A 13 5.148 8.246 5.160 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.937 7.855 3.434 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.845 6.496 2.728 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.585 6.187 3.947 1.00 0.00 H new HETATM 0 HD3 NLE A 13 3.848 6.019 4.973 1.00 0.00 H new HETATM 0 HD2 NLE A 13 2.954 7.356 5.668 1.00 0.00 H new HETATM 0 HB3 NLE A 13 3.236 9.708 4.409 1.00 0.00 H new HETATM 0 HB2 NLE A 13 3.272 8.945 2.832 1.00 0.00 H new HETATM 0 HA NLE A 13 5.433 10.683 4.112 1.00 0.00 H new ATOM 217 N ALA A 14 5.789 8.981 1.311 1.00 0.00 N ATOM 218 CA ALA A 14 6.743 8.229 0.515 1.00 0.00 C ATOM 219 C ALA A 14 8.106 8.922 0.572 1.00 0.00 C ATOM 220 O ALA A 14 9.144 8.264 0.507 1.00 0.00 O ATOM 221 CB ALA A 14 6.218 8.093 -0.916 1.00 0.00 C ATOM 0 H ALA A 14 4.886 9.134 0.862 1.00 0.00 H new ATOM 0 HA ALA A 14 6.868 7.222 0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.934 7.529 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.262 7.570 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.084 9.084 -1.350 1.00 0.00 H new ATOM 227 N ARG A 15 8.061 10.241 0.696 1.00 0.00 N ATOM 228 CA ARG A 15 9.279 11.029 0.764 1.00 0.00 C ATOM 229 C ARG A 15 10.064 10.684 2.031 1.00 0.00 C ATOM 230 O ARG A 15 11.288 10.565 1.995 1.00 0.00 O ATOM 231 CB ARG A 15 8.967 12.526 0.756 1.00 0.00 C ATOM 232 CG ARG A 15 8.105 12.900 -0.451 1.00 0.00 C ATOM 233 CD ARG A 15 8.869 12.689 -1.759 1.00 0.00 C ATOM 234 NE ARG A 15 9.993 13.648 -1.850 1.00 0.00 N ATOM 235 CZ ARG A 15 9.846 14.954 -2.107 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.623 15.465 -2.302 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.922 15.751 -2.171 1.00 0.00 N ATOM 0 H ARG A 15 7.199 10.783 0.751 1.00 0.00 H new ATOM 0 HA ARG A 15 9.878 10.790 -0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.449 12.798 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.897 13.095 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.197 12.296 -0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.795 13.942 -0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.247 11.668 -1.808 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.198 12.822 -2.607 1.00 0.00 H new ATOM 0 HE ARG A 15 10.938 13.292 -1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.804 14.859 -2.255 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.511 16.460 -2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.854 15.363 -2.024 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.809 16.746 -2.367 1.00 0.00 H new ATOM 248 N ALA A 16 9.328 10.532 3.122 1.00 0.00 N ATOM 249 CA ALA A 16 9.939 10.204 4.399 1.00 0.00 C ATOM 250 C ALA A 16 10.065 8.685 4.524 1.00 0.00 C ATOM 251 O ALA A 16 10.805 8.187 5.371 1.00 0.00 O ATOM 252 CB ALA A 16 9.115 10.817 5.532 1.00 0.00 C ATOM 0 H ALA A 16 8.313 10.630 3.148 1.00 0.00 H new ATOM 0 HA ALA A 16 10.943 10.624 4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.574 10.571 6.490 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.082 11.900 5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.101 10.418 5.502 1.00 0.00 H new ATOM 258 N GLU A 17 9.330 7.990 3.668 1.00 0.00 N ATOM 259 CA GLU A 17 9.349 6.538 3.672 1.00 0.00 C ATOM 260 C GLU A 17 10.275 6.015 2.571 1.00 0.00 C ATOM 261 O GLU A 17 10.467 4.809 2.437 1.00 0.00 O ATOM 262 CB GLU A 17 7.936 5.969 3.515 1.00 0.00 C ATOM 263 CG GLU A 17 7.199 5.957 4.855 1.00 0.00 C ATOM 264 CD GLU A 17 6.006 5.000 4.814 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.463 4.816 3.703 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.662 4.475 5.895 1.00 0.00 O ATOM 0 H GLU A 17 8.717 8.406 2.967 1.00 0.00 H new ATOM 0 HA GLU A 17 9.735 6.203 4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.378 6.566 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.990 4.956 3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.884 5.657 5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.855 6.963 5.094 1.00 0.00 H new ATOM 271 N GLN A 18 10.823 6.952 1.811 1.00 0.00 N ATOM 272 CA GLN A 18 11.725 6.602 0.726 1.00 0.00 C ATOM 273 C GLN A 18 13.043 6.060 1.284 1.00 0.00 C ATOM 274 O GLN A 18 14.106 6.624 1.029 1.00 0.00 O ATOM 275 CB GLN A 18 11.969 7.801 -0.192 1.00 0.00 C ATOM 276 CG GLN A 18 11.761 7.419 -1.659 1.00 0.00 C ATOM 277 CD GLN A 18 12.360 8.476 -2.591 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.269 9.720 -2.127 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.870 8.181 -3.659 1.00 0.00 N flip ATOM 0 H GLN A 18 10.660 7.952 1.925 1.00 0.00 H new ATOM 0 HA GLN A 18 11.257 5.819 0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.292 8.612 0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.984 8.172 -0.049 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.223 6.452 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.696 7.311 -1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.907 7.205 -3.955 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.260 8.910 -4.257 1.00 0.00 H new HETATM 286 N 2ML A 19 12.928 4.975 2.035 1.00 0.00 N HETATM 287 CA 2ML A 19 14.097 4.351 2.631 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.810 5.332 3.566 1.00 0.00 C HETATM 289 CB2 2ML A 19 15.075 4.017 1.490 1.00 0.00 C HETATM 290 CG 2ML A 19 14.101 5.634 4.888 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.638 4.747 6.013 1.00 0.00 C HETATM 292 CD2 2ML A 19 14.198 7.120 5.235 1.00 0.00 C HETATM 293 C 2ML A 19 13.683 3.045 3.312 1.00 0.00 C HETATM 294 O 2ML A 19 14.391 2.043 3.220 1.00 0.00 O HETATM 0 HD23 2ML A 19 15.246 7.404 5.328 1.00 0.00 H new HETATM 0 HD22 2ML A 19 13.731 7.709 4.446 1.00 0.00 H new HETATM 0 HD21 2ML A 19 13.686 7.307 6.179 1.00 0.00 H new HETATM 0 HD13 2ML A 19 14.474 3.699 5.760 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.706 4.927 6.140 1.00 0.00 H new HETATM 0 HD11 2ML A 19 14.117 4.982 6.941 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.596 3.335 0.788 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.356 4.934 0.971 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.967 3.546 1.902 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.800 4.935 3.790 1.00 0.00 H new HETATM 0 HB11 2ML A 19 14.956 6.271 3.032 1.00 0.00 H new HETATM 0 HG 2ML A 19 13.043 5.399 4.770 1.00 0.00 H new ATOM 308 N ALA A 20 12.540 3.098 3.978 1.00 0.00 N ATOM 309 CA ALA A 20 12.023 1.932 4.673 1.00 0.00 C ATOM 310 C ALA A 20 11.305 1.024 3.674 1.00 0.00 C ATOM 311 O ALA A 20 11.604 -0.166 3.583 1.00 0.00 O ATOM 312 CB ALA A 20 11.110 2.381 5.815 1.00 0.00 C ATOM 0 H ALA A 20 11.956 3.931 4.051 1.00 0.00 H new ATOM 0 HA ALA A 20 12.837 1.357 5.114 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.722 1.506 6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.677 2.998 6.513 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.280 2.960 5.411 1.00 0.00 H new ATOM 318 N GLN A 21 10.370 1.621 2.947 1.00 0.00 N ATOM 319 CA GLN A 21 9.607 0.881 1.958 1.00 0.00 C ATOM 320 C GLN A 21 10.510 -0.112 1.223 1.00 0.00 C ATOM 321 O GLN A 21 10.226 -1.308 1.191 1.00 0.00 O ATOM 322 CB GLN A 21 8.921 1.831 0.972 1.00 0.00 C ATOM 323 CG GLN A 21 7.470 1.414 0.729 1.00 0.00 C ATOM 324 CD GLN A 21 6.564 1.892 1.867 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.847 1.125 2.488 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.635 3.200 2.102 1.00 0.00 N ATOM 0 H GLN A 21 10.125 2.608 3.024 1.00 0.00 H new ATOM 0 HA GLN A 21 8.828 0.320 2.475 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.950 2.849 1.362 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.465 1.836 0.027 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.122 1.829 -0.217 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.409 0.329 0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.257 3.785 1.544 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.068 3.617 2.840 1.00 0.00 H new ATOM 333 N GLU A 22 11.580 0.421 0.652 1.00 0.00 N ATOM 334 CA GLU A 22 12.526 -0.404 -0.080 1.00 0.00 C ATOM 335 C GLU A 22 12.895 -1.643 0.740 1.00 0.00 C ATOM 336 O GLU A 22 12.506 -2.757 0.395 1.00 0.00 O ATOM 337 CB GLU A 22 13.775 0.396 -0.455 1.00 0.00 C ATOM 338 CG GLU A 22 14.123 0.206 -1.934 1.00 0.00 C ATOM 339 CD GLU A 22 12.943 -0.387 -2.704 1.00 0.00 C ATOM 340 OE1 GLU A 22 12.696 -0.003 -3.857 1.00 0.00 O ATOM 0 H GLU A 22 11.813 1.414 0.681 1.00 0.00 H new ATOM 0 HA GLU A 22 12.053 -0.732 -1.005 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.609 1.454 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.614 0.078 0.164 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.402 1.165 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.988 -0.450 -2.026 1.00 0.00 H new ATOM 347 N ALA A 23 13.642 -1.405 1.808 1.00 0.00 N ATOM 348 CA ALA A 23 14.067 -2.488 2.679 1.00 0.00 C ATOM 349 C ALA A 23 12.865 -3.378 3.003 1.00 0.00 C ATOM 350 O ALA A 23 13.021 -4.577 3.232 1.00 0.00 O ATOM 351 CB ALA A 23 14.717 -1.906 3.936 1.00 0.00 C ATOM 0 H ALA A 23 13.964 -0.479 2.090 1.00 0.00 H new ATOM 0 HA ALA A 23 14.813 -3.109 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.036 -2.718 4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.582 -1.306 3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.996 -1.279 4.461 1.00 0.00 H new ATOM 357 N HIS A 24 11.695 -2.757 3.011 1.00 0.00 N ATOM 358 CA HIS A 24 10.467 -3.480 3.303 1.00 0.00 C ATOM 359 C HIS A 24 10.179 -4.478 2.180 1.00 0.00 C ATOM 360 O HIS A 24 10.347 -5.683 2.357 1.00 0.00 O ATOM 361 CB HIS A 24 9.309 -2.508 3.544 1.00 0.00 C ATOM 362 CG HIS A 24 8.526 -2.787 4.804 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.908 -2.311 6.046 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.379 -3.498 4.999 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.023 -2.722 6.941 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.077 -3.459 6.292 1.00 0.00 N ATOM 0 H HIS A 24 11.570 -1.763 2.820 1.00 0.00 H new ATOM 0 HA HIS A 24 10.586 -4.049 4.225 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.704 -1.493 3.591 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.631 -2.547 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.813 -4.006 4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.046 -2.510 8.000 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.271 -3.907 6.728 1.00 0.00 H new ATOM 374 N LYS A 25 9.751 -3.939 1.047 1.00 0.00 N ATOM 375 CA LYS A 25 9.437 -4.766 -0.104 1.00 0.00 C ATOM 376 C LYS A 25 10.628 -5.677 -0.412 1.00 0.00 C ATOM 377 O LYS A 25 10.466 -6.733 -1.018 1.00 0.00 O ATOM 378 CB LYS A 25 9.005 -3.898 -1.287 1.00 0.00 C ATOM 379 CG LYS A 25 10.186 -3.094 -1.836 1.00 0.00 C ATOM 380 CD LYS A 25 9.838 -1.608 -1.940 1.00 0.00 C ATOM 381 CE LYS A 25 10.632 -0.935 -3.060 1.00 0.00 C ATOM 382 NZ LYS A 25 11.919 -1.637 -3.278 1.00 0.00 N ATOM 0 H LYS A 25 9.615 -2.939 0.903 1.00 0.00 H new ATOM 0 HA LYS A 25 8.587 -5.413 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.592 -4.529 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.212 -3.219 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.052 -3.224 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.465 -3.475 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.770 -1.493 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.050 -1.114 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.048 -0.939 -3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.819 0.108 -2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.423 -1.199 -4.075 1.00 0.00 H new ATOM 394 N ASN A 26 11.799 -5.232 0.021 1.00 0.00 N ATOM 395 CA ASN A 26 13.017 -5.992 -0.201 1.00 0.00 C ATOM 396 C ASN A 26 12.942 -7.306 0.580 1.00 0.00 C ATOM 397 O ASN A 26 13.320 -8.358 0.070 1.00 0.00 O ATOM 398 CB ASN A 26 14.244 -5.222 0.288 1.00 0.00 C ATOM 399 CG ASN A 26 15.058 -4.682 -0.891 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.171 -5.104 -1.156 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.441 -3.726 -1.580 1.00 0.00 N ATOM 0 H ASN A 26 11.930 -4.355 0.524 1.00 0.00 H new ATOM 0 HA ASN A 26 13.109 -6.175 -1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.929 -4.396 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 26 14.869 -5.875 0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.901 -3.300 -2.385 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.508 -3.419 -1.304 1.00 0.00 H new ATOM 407 N ARG A 27 12.452 -7.200 1.807 1.00 0.00 N ATOM 408 CA ARG A 27 12.322 -8.366 2.664 1.00 0.00 C ATOM 409 C ARG A 27 11.431 -9.417 1.999 1.00 0.00 C ATOM 410 O ARG A 27 11.450 -10.585 2.383 1.00 0.00 O ATOM 411 CB ARG A 27 11.727 -7.988 4.022 1.00 0.00 C ATOM 412 CG ARG A 27 12.449 -6.780 4.621 1.00 0.00 C ATOM 413 CD ARG A 27 12.786 -7.018 6.094 1.00 0.00 C ATOM 414 NE ARG A 27 12.439 -5.821 6.891 1.00 0.00 N ATOM 415 CZ ARG A 27 12.201 -5.841 8.211 1.00 0.00 C ATOM 416 NH1 ARG A 27 12.272 -6.994 8.888 1.00 0.00 N ATOM 417 NH2 ARG A 27 11.892 -4.706 8.852 1.00 0.00 N ATOM 0 H ARG A 27 12.140 -6.325 2.228 1.00 0.00 H new ATOM 0 HA ARG A 27 13.320 -8.776 2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.667 -7.762 3.908 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.801 -8.835 4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.364 -6.585 4.062 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.822 -5.893 4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.238 -7.884 6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.847 -7.242 6.201 1.00 0.00 H new ATOM 0 HE ARG A 27 12.377 -4.925 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.507 -7.858 8.400 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.091 -7.008 9.892 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.838 -3.828 8.336 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.711 -4.720 9.856 1.00 0.00 H new ATOM 428 N LYS A 28 10.672 -8.965 1.012 1.00 0.00 N ATOM 429 CA LYS A 28 9.776 -9.851 0.290 1.00 0.00 C ATOM 430 C LYS A 28 10.374 -10.169 -1.082 1.00 0.00 C ATOM 431 O LYS A 28 10.373 -11.320 -1.512 1.00 0.00 O ATOM 432 CB LYS A 28 8.368 -9.254 0.224 1.00 0.00 C ATOM 433 CG LYS A 28 7.809 -9.012 1.626 1.00 0.00 C ATOM 434 CD LYS A 28 8.277 -7.663 2.178 1.00 0.00 C ATOM 435 CE LYS A 28 7.495 -7.285 3.437 1.00 0.00 C ATOM 436 NZ LYS A 28 8.057 -7.968 4.623 1.00 0.00 N ATOM 0 H LYS A 28 10.659 -7.996 0.695 1.00 0.00 H new ATOM 0 HA LYS A 28 9.671 -10.798 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.393 -8.315 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.709 -9.928 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.720 -9.039 1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.130 -9.813 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.342 -7.709 2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.147 -6.891 1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.529 -6.205 3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.447 -7.558 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.312 -8.090 5.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.426 -8.900 4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.829 -7.395 5.020 1.00 0.00 H new ATOM 446 N LEU A 29 10.873 -9.126 -1.730 1.00 0.00 N ATOM 447 CA LEU A 29 11.474 -9.279 -3.044 1.00 0.00 C ATOM 448 C LEU A 29 12.588 -10.324 -2.971 1.00 0.00 C ATOM 449 O LEU A 29 12.864 -11.011 -3.953 1.00 0.00 O ATOM 450 CB LEU A 29 11.936 -7.922 -3.583 1.00 0.00 C ATOM 451 CG LEU A 29 13.411 -7.581 -3.360 1.00 0.00 C ATOM 452 CD1 LEU A 29 14.317 -8.491 -4.192 1.00 0.00 C ATOM 453 CD2 LEU A 29 13.676 -6.100 -3.636 1.00 0.00 C ATOM 0 H LEU A 29 10.873 -8.172 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 29 10.739 -9.646 -3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.734 -7.890 -4.654 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.329 -7.143 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 29 13.650 -7.762 -2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 29 15.360 -8.227 -4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.152 -9.530 -3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.086 -8.366 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 29 14.731 -5.882 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.416 -5.870 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.070 -5.491 -2.965 1.00 0.00 H new HETATM 464 N NLE A 30 13.199 -10.412 -1.798 1.00 0.00 N HETATM 465 CA NLE A 30 14.277 -11.363 -1.586 1.00 0.00 C HETATM 466 C NLE A 30 13.731 -12.778 -1.397 1.00 0.00 C HETATM 467 O NLE A 30 14.422 -13.756 -1.674 1.00 0.00 O HETATM 468 CB NLE A 30 15.092 -10.952 -0.346 1.00 0.00 C HETATM 469 CG NLE A 30 14.241 -11.162 0.918 1.00 0.00 C HETATM 470 CD NLE A 30 15.118 -10.961 2.165 1.00 0.00 C HETATM 471 CE NLE A 30 16.096 -12.142 2.298 1.00 0.00 C HETATM 0 HG3 NLE A 30 13.408 -10.460 0.929 1.00 0.00 H new HETATM 0 HG2 NLE A 30 13.813 -12.164 0.919 1.00 0.00 H new HETATM 0 HE3 NLE A 30 15.534 -13.071 2.395 1.00 0.00 H new HETATM 0 HE2 NLE A 30 16.729 -12.192 1.412 1.00 0.00 H new HETATM 0 HE1 NLE A 30 16.719 -12.001 3.182 1.00 0.00 H new HETATM 0 HD3 NLE A 30 15.670 -10.024 2.088 1.00 0.00 H new HETATM 0 HD2 NLE A 30 14.493 -10.890 3.055 1.00 0.00 H new HETATM 0 HB3 NLE A 30 16.005 -11.544 -0.285 1.00 0.00 H new HETATM 0 HB2 NLE A 30 15.394 -9.908 -0.425 1.00 0.00 H new HETATM 0 HA NLE A 30 14.918 -11.358 -2.467 1.00 0.00 H new ATOM 483 N GLU A 31 12.494 -12.843 -0.927 1.00 0.00 N ATOM 484 CA GLU A 31 11.846 -14.124 -0.699 1.00 0.00 C ATOM 485 C GLU A 31 11.062 -14.552 -1.941 1.00 0.00 C ATOM 486 O GLU A 31 10.906 -15.743 -2.202 1.00 0.00 O ATOM 487 CB GLU A 31 10.938 -14.068 0.531 1.00 0.00 C ATOM 488 CG GLU A 31 11.757 -13.886 1.810 1.00 0.00 C ATOM 489 CD GLU A 31 11.585 -15.083 2.747 1.00 0.00 C ATOM 490 OE1 GLU A 31 11.696 -16.220 2.240 1.00 0.00 O ATOM 491 OE2 GLU A 31 11.347 -14.833 3.949 1.00 0.00 O ATOM 0 H GLU A 31 11.923 -12.029 -0.698 1.00 0.00 H new ATOM 0 HA GLU A 31 12.617 -14.870 -0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.231 -13.245 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.353 -14.985 0.597 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.811 -13.766 1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.445 -12.974 2.319 1.00 0.00 H new HETATM 496 N 2ML A 32 10.587 -13.556 -2.674 1.00 0.00 N HETATM 497 CA 2ML A 32 9.823 -13.814 -3.883 1.00 0.00 C HETATM 498 CB1 2ML A 32 9.238 -12.511 -4.436 1.00 0.00 C HETATM 499 CB2 2ML A 32 8.637 -14.714 -3.495 1.00 0.00 C HETATM 500 CG 2ML A 32 8.185 -11.824 -3.566 1.00 0.00 C HETATM 501 CD1 2ML A 32 8.252 -10.304 -3.719 1.00 0.00 C HETATM 502 CD2 2ML A 32 6.788 -12.371 -3.864 1.00 0.00 C HETATM 503 C 2ML A 32 10.699 -14.569 -4.883 1.00 0.00 C HETATM 504 O 2ML A 32 10.213 -15.435 -5.609 1.00 0.00 O HETATM 0 HD23 2ML A 32 6.544 -12.196 -4.912 1.00 0.00 H new HETATM 0 HD22 2ML A 32 6.765 -13.442 -3.661 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.057 -11.866 -3.232 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.238 -9.951 -3.417 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.074 -10.035 -4.760 1.00 0.00 H new HETATM 0 HD11 2ML A 32 7.492 -9.841 -3.089 1.00 0.00 H new HETATM 0 HB23 2ML A 32 9.011 -15.647 -3.074 1.00 0.00 H new HETATM 0 HB22 2ML A 32 8.020 -14.204 -2.756 1.00 0.00 H new HETATM 0 HB21 2ML A 32 8.039 -14.929 -4.380 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.057 -11.810 -4.601 1.00 0.00 H new HETATM 0 HB11 2ML A 32 8.795 -12.720 -5.410 1.00 0.00 H new HETATM 0 HG 2ML A 32 8.403 -12.050 -2.522 1.00 0.00 H new HETATM 0 H2 2ML A 32 10.668 -12.605 -2.316 1.00 0.00 H new ATOM 518 N ILE A 33 11.975 -14.213 -4.892 1.00 0.00 N ATOM 519 CA ILE A 33 12.923 -14.846 -5.792 1.00 0.00 C ATOM 520 C ILE A 33 12.676 -16.357 -5.806 1.00 0.00 C ATOM 521 O ILE A 33 12.315 -16.940 -4.785 1.00 0.00 O ATOM 522 CB ILE A 33 14.356 -14.463 -5.420 1.00 0.00 C ATOM 523 CG1 ILE A 33 14.779 -15.127 -4.109 1.00 0.00 C ATOM 524 CG2 ILE A 33 14.520 -12.942 -5.371 1.00 0.00 C ATOM 525 CD1 ILE A 33 15.161 -16.591 -4.334 1.00 0.00 C ATOM 0 H ILE A 33 12.375 -13.493 -4.290 1.00 0.00 H new ATOM 0 HA ILE A 33 12.776 -14.487 -6.811 1.00 0.00 H new ATOM 0 HB ILE A 33 15.022 -14.835 -6.198 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.624 -14.589 -3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 33 13.964 -15.067 -3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.548 -12.695 -5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 33 14.287 -12.519 -6.348 1.00 0.00 H new ATOM 0 HG23 ILE A 33 13.842 -12.527 -4.625 1.00 0.00 H new ATOM 0 HD11 ILE A 33 15.458 -17.039 -3.386 1.00 0.00 H new ATOM 0 HD12 ILE A 33 14.306 -17.132 -4.739 1.00 0.00 H new ATOM 0 HD13 ILE A 33 15.992 -16.646 -5.037 1.00 0.00 H new HETATM 536 N NH2 A 34 12.879 -16.947 -6.975 1.00 0.00 N TER 539 NH2 A 34