USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 hydrogens (257 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 1 GLY H2 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 2 I2M H2 : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 I2M H : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 4 TBG H2 : A 4 TBG N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 TDD H2 : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 5 TDD H : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 6 TBG H2 : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 6 TBG H : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 8 TBG H2 : A 8 TBG N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 8 TBG H : A 8 TBG N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 9 TDD H2 : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 9 TDD H : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 13 TDD H2 : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 13 TDD H : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H2 : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 16 HVA H2 : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 16 HVA H : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 20 TBG H2 : A 20 TBG N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 21 MND H2 : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 21 MND H : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 31 DHV H2 : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 31 DHV H : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 33 MND H2 : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 33 MND H : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 35 MND H2 : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 35 MND H : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 37 HTN H2 : A 37 HTN N : A 36 VAL C :(H bumps) USER MOD NoAdj-H: A 39 MND H2 : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 39 MND H : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 41 DSN H2 : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 41 DSN H : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 44 M2S H2 : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 44 M2S H : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 45 DSG H2 : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 45 DSG H : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Set 1.1: A 41 DSN OG : rot 180:sc= 0.391 USER MOD Set 1.2: A 47 2TL OG1 : rot 62:sc= 0.401 USER MOD Set 2.1: A 31 DHV OG3 : rot -154:sc= 0.765 USER MOD Set 2.2: A 37 HTN OG : rot 10:sc= 1.25 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc= 0 USER MOD Single : A 23 DHV OG3 : rot -39:sc= 0.159 USER MOD Single : A 29 HTN OG : rot -140:sc= 0.0089 USER MOD Single : A 44 M2S CE :methyl 170:sc= -0.0742 (180deg=-0.308) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.145 F(o=-1.2,f=-0.15) USER MOD Single : A 48 THR OG1 : rot 180:sc=-0.00911 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 16.535 4.690 4.114 1.00 51.13 C HETATM 2 O1 MHE A 0 15.410 4.948 4.553 1.00 62.22 O HETATM 3 C2 MHE A 0 17.508 5.698 3.808 1.00 62.43 C HETATM 4 O2 MHE A 0 18.233 5.699 2.807 1.00 52.20 O HETATM 5 C3 MHE A 0 17.774 6.704 4.919 1.00 44.55 C HETATM 6 C4 MHE A 0 19.094 6.396 5.637 1.00 61.20 C HETATM 7 C5 MHE A 0 19.597 7.515 6.570 1.00 32.25 C HETATM 8 C6 MHE A 0 20.103 8.731 5.781 1.00 71.10 C HETATM 9 C7 MHE A 0 20.766 6.930 7.373 1.00 24.04 C HETATM 10 C8 MHE A 0 18.501 7.978 7.538 1.00 24.20 C HETATM 0 H8B MHE A 0 17.652 8.359 6.971 1.00 24.20 H new HETATM 0 H8A MHE A 0 18.179 7.137 8.152 1.00 24.20 H new HETATM 0 H8 MHE A 0 18.892 8.767 8.180 1.00 24.20 H new HETATM 0 H7B MHE A 0 20.418 6.073 7.949 1.00 24.04 H new HETATM 0 H7A MHE A 0 21.554 6.613 6.690 1.00 24.04 H new HETATM 0 H7 MHE A 0 21.157 7.689 8.051 1.00 24.04 H new HETATM 0 H6B MHE A 0 20.927 8.428 5.135 1.00 71.10 H new HETATM 0 H6A MHE A 0 19.293 9.132 5.172 1.00 71.10 H new HETATM 0 H6 MHE A 0 20.449 9.497 6.475 1.00 71.10 H new HETATM 0 H4A MHE A 0 18.970 5.484 6.220 1.00 61.20 H new HETATM 0 H4 MHE A 0 19.860 6.194 4.889 1.00 61.20 H new HETATM 0 H3A MHE A 0 17.809 7.710 4.502 1.00 44.55 H new HETATM 0 H3 MHE A 0 16.953 6.685 5.636 1.00 44.55 H new ATOM 24 N GLY A 1 17.064 3.449 4.160 1.00 65.33 N ATOM 25 CA GLY A 1 17.987 2.874 3.170 1.00 5.04 C ATOM 26 C GLY A 1 17.418 3.034 1.762 1.00 31.12 C ATOM 27 O GLY A 1 16.219 3.260 1.636 1.00 32.44 O ATOM 0 H1 GLY A 1 17.462 3.334 5.114 1.00 65.33 H new ATOM 0 HA2 GLY A 1 18.957 3.368 3.236 1.00 5.04 H new ATOM 0 HA3 GLY A 1 18.151 1.818 3.386 1.00 5.04 H new HETATM 31 N I2M A 2 18.198 2.743 0.725 1.00 34.34 N HETATM 32 CA I2M A 2 17.767 2.879 -0.668 1.00 3.23 C HETATM 33 CB I2M A 2 18.558 4.052 -1.358 1.00 70.33 C HETATM 34 CG3 I2M A 2 20.028 3.666 -1.651 1.00 32.42 C HETATM 35 CG2 I2M A 2 17.908 4.427 -2.707 1.00 21.02 C HETATM 36 CG1 I2M A 2 18.677 5.351 -0.520 1.00 54.11 C HETATM 37 CD1 I2M A 2 17.371 6.056 -0.154 1.00 4.55 C HETATM 38 C I2M A 2 17.963 1.559 -1.422 1.00 71.24 C HETATM 39 O I2M A 2 18.850 0.767 -1.074 1.00 54.54 O HETATM 0 HG33 I2M A 2 20.532 3.419 -0.717 1.00 32.42 H new HETATM 0 HG32 I2M A 2 20.052 2.802 -2.316 1.00 32.42 H new HETATM 0 HG31 I2M A 2 20.536 4.504 -2.127 1.00 32.42 H new HETATM 0 HG23 I2M A 2 17.915 3.560 -3.368 1.00 21.02 H new HETATM 0 HG22 I2M A 2 16.879 4.746 -2.539 1.00 21.02 H new HETATM 0 HG21 I2M A 2 18.469 5.240 -3.168 1.00 21.02 H new HETATM 0 HG13 I2M A 2 19.205 5.113 0.403 1.00 54.11 H new HETATM 0 HG12 I2M A 2 19.300 6.055 -1.071 1.00 54.11 H new HETATM 0 HD13 I2M A 2 16.843 6.340 -1.064 1.00 4.55 H new HETATM 0 HD12 I2M A 2 16.746 5.383 0.433 1.00 4.55 H new HETATM 0 HD11 I2M A 2 17.591 6.949 0.431 1.00 4.55 H new HETATM 0 HA I2M A 2 16.704 3.119 -0.692 1.00 3.23 H new ATOM 53 N GLY A 3 17.197 1.351 -2.495 1.00 42.01 N ATOM 54 CA GLY A 3 17.320 0.196 -3.371 1.00 53.44 C ATOM 55 C GLY A 3 16.335 -0.928 -3.147 1.00 12.33 C ATOM 56 O GLY A 3 15.197 -0.711 -2.734 1.00 74.15 O ATOM 0 H GLY A 3 16.461 1.997 -2.780 1.00 42.01 H new ATOM 0 HA2 GLY A 3 17.220 0.537 -4.401 1.00 53.44 H new ATOM 0 HA3 GLY A 3 18.327 -0.207 -3.265 1.00 53.44 H new HETATM 60 N TBG A 4 16.747 -2.121 -3.561 1.00 55.12 N HETATM 61 CA TBG A 4 15.962 -3.333 -3.431 1.00 31.51 C HETATM 62 CB TBG A 4 16.060 -4.189 -4.728 1.00 43.40 C HETATM 63 CG1 TBG A 4 15.104 -5.391 -4.633 1.00 33.43 C HETATM 64 CG2 TBG A 4 15.642 -3.350 -5.954 1.00 51.22 C HETATM 65 CG3 TBG A 4 17.484 -4.701 -5.028 1.00 13.24 C HETATM 66 C TBG A 4 16.449 -4.017 -2.145 1.00 74.33 C HETATM 67 O TBG A 4 17.660 -4.136 -1.941 1.00 71.20 O HETATM 0 HG33 TBG A 4 18.158 -3.853 -5.148 1.00 13.24 H new HETATM 0 HG32 TBG A 4 17.828 -5.324 -4.202 1.00 13.24 H new HETATM 0 HG31 TBG A 4 17.473 -5.289 -5.946 1.00 13.24 H new HETATM 0 HG23 TBG A 4 14.614 -3.010 -5.829 1.00 51.22 H new HETATM 0 HG22 TBG A 4 16.301 -2.487 -6.046 1.00 51.22 H new HETATM 0 HG21 TBG A 4 15.715 -3.960 -6.854 1.00 51.22 H new HETATM 0 HG13 TBG A 4 15.376 -6.005 -3.775 1.00 33.43 H new HETATM 0 HG12 TBG A 4 14.081 -5.034 -4.514 1.00 33.43 H new HETATM 0 HG11 TBG A 4 15.177 -5.986 -5.543 1.00 33.43 H new HETATM 0 HA TBG A 4 14.892 -3.148 -3.332 1.00 31.51 H new HETATM 0 H TBG A 4 17.262 -1.937 -4.422 1.00 55.12 H new HETATM 79 N TDD A 5 15.537 -4.499 -1.305 1.00 3.23 N HETATM 80 CA TDD A 5 15.845 -5.178 -0.057 1.00 33.10 C HETATM 81 CB TDD A 5 15.749 -6.725 -0.231 1.00 15.12 C HETATM 82 CG1 TDD A 5 14.443 -7.207 -0.887 1.00 3.41 C HETATM 83 CG2 TDD A 5 16.883 -7.236 -1.141 1.00 45.31 C HETATM 84 CG3 TDD A 5 15.885 -7.431 1.130 1.00 21.33 C HETATM 85 C TDD A 5 14.979 -4.564 1.052 1.00 31.02 C HETATM 86 O TDD A 5 13.810 -4.915 1.219 1.00 73.52 O HETATM 0 HG33 TDD A 5 16.850 -7.184 1.573 1.00 21.33 H new HETATM 0 HG32 TDD A 5 15.086 -7.100 1.793 1.00 21.33 H new HETATM 0 HG31 TDD A 5 15.816 -8.510 0.989 1.00 21.33 H new HETATM 0 HG23 TDD A 5 16.804 -6.764 -2.120 1.00 45.31 H new HETATM 0 HG22 TDD A 5 17.847 -6.989 -0.695 1.00 45.31 H new HETATM 0 HG21 TDD A 5 16.801 -8.317 -1.252 1.00 45.31 H new HETATM 0 HG13 TDD A 5 13.594 -6.901 -0.275 1.00 3.41 H new HETATM 0 HG12 TDD A 5 14.351 -6.768 -1.880 1.00 3.41 H new HETATM 0 HG11 TDD A 5 14.457 -8.294 -0.971 1.00 3.41 H new HETATM 0 HA TDD A 5 16.880 -5.024 0.249 1.00 33.10 H new HETATM 98 N TBG A 6 15.572 -3.675 1.851 1.00 52.55 N HETATM 99 CA TBG A 6 14.911 -3.007 2.965 1.00 21.11 C HETATM 100 CB TBG A 6 15.298 -3.700 4.307 1.00 44.43 C HETATM 101 CG1 TBG A 6 14.988 -5.212 4.265 1.00 13.22 C HETATM 102 CG2 TBG A 6 16.801 -3.587 4.638 1.00 73.30 C HETATM 103 CG3 TBG A 6 14.483 -3.095 5.463 1.00 42.41 C HETATM 104 C TBG A 6 15.259 -1.517 2.877 1.00 11.30 C HETATM 105 O TBG A 6 16.443 -1.160 2.850 1.00 74.33 O HETATM 0 HG33 TBG A 6 14.692 -2.028 5.536 1.00 42.41 H new HETATM 0 HG32 TBG A 6 13.420 -3.244 5.275 1.00 42.41 H new HETATM 0 HG31 TBG A 6 14.759 -3.584 6.397 1.00 42.41 H new HETATM 0 HG23 TBG A 6 17.384 -4.056 3.846 1.00 73.30 H new HETATM 0 HG22 TBG A 6 17.078 -2.536 4.719 1.00 73.30 H new HETATM 0 HG21 TBG A 6 17.004 -4.089 5.584 1.00 73.30 H new HETATM 0 HG13 TBG A 6 13.922 -5.360 4.092 1.00 13.22 H new HETATM 0 HG12 TBG A 6 15.554 -5.677 3.458 1.00 13.22 H new HETATM 0 HG11 TBG A 6 15.269 -5.667 5.215 1.00 13.22 H new HETATM 0 HA TBG A 6 13.825 -3.088 2.919 1.00 21.11 H new HETATM 117 N DAL A 7 14.252 -0.645 2.892 1.00 11.52 N HETATM 118 CA DAL A 7 14.424 0.796 2.805 1.00 11.04 C HETATM 119 CB DAL A 7 14.312 1.401 4.203 1.00 43.11 C HETATM 120 C DAL A 7 13.356 1.358 1.874 1.00 65.44 C HETATM 121 O DAL A 7 12.179 1.054 2.059 1.00 72.32 O HETATM 0 HB3 DAL A 7 13.331 1.175 4.620 1.00 43.11 H new HETATM 0 HB2 DAL A 7 15.085 0.979 4.845 1.00 43.11 H new HETATM 0 HB1 DAL A 7 14.440 2.482 4.143 1.00 43.11 H new HETATM 0 HA DAL A 7 15.406 1.045 2.404 1.00 11.04 H new HETATM 127 N TBG A 8 13.755 2.200 0.922 1.00 3.21 N HETATM 128 CA TBG A 8 12.895 2.824 -0.067 1.00 55.52 C HETATM 129 CB TBG A 8 12.879 4.379 0.058 1.00 14.32 C HETATM 130 CG1 TBG A 8 11.625 4.931 -0.643 1.00 41.34 C HETATM 131 CG2 TBG A 8 12.841 4.834 1.534 1.00 3.32 C HETATM 132 CG3 TBG A 8 14.092 5.061 -0.588 1.00 54.30 C HETATM 133 C TBG A 8 13.343 2.259 -1.423 1.00 72.01 C HETATM 134 O TBG A 8 14.535 2.317 -1.764 1.00 0.00 O HETATM 0 HG33 TBG A 8 15.006 4.706 -0.111 1.00 54.30 H new HETATM 0 HG32 TBG A 8 14.121 4.821 -1.651 1.00 54.30 H new HETATM 0 HG31 TBG A 8 14.012 6.141 -0.462 1.00 54.30 H new HETATM 0 HG23 TBG A 8 11.943 4.443 2.012 1.00 3.32 H new HETATM 0 HG22 TBG A 8 13.722 4.458 2.054 1.00 3.32 H new HETATM 0 HG21 TBG A 8 12.831 5.923 1.579 1.00 3.32 H new HETATM 0 HG13 TBG A 8 11.643 4.649 -1.696 1.00 41.34 H new HETATM 0 HG12 TBG A 8 10.733 4.518 -0.172 1.00 41.34 H new HETATM 0 HG11 TBG A 8 11.609 6.018 -0.558 1.00 41.34 H new HETATM 0 HA TBG A 8 11.842 2.584 0.079 1.00 55.52 H new HETATM 146 N TDD A 9 12.377 1.821 -2.234 1.00 52.31 N HETATM 147 CA TDD A 9 12.634 1.245 -3.553 1.00 13.43 C HETATM 148 CB TDD A 9 12.597 2.283 -4.719 1.00 73.34 C HETATM 149 CG1 TDD A 9 13.767 3.274 -4.587 1.00 24.03 C HETATM 150 CG2 TDD A 9 12.796 1.572 -6.072 1.00 23.40 C HETATM 151 CG3 TDD A 9 11.317 3.132 -4.788 1.00 61.45 C HETATM 152 C TDD A 9 11.717 0.030 -3.688 1.00 13.03 C HETATM 153 O TDD A 9 10.569 0.133 -4.128 1.00 62.31 O HETATM 0 HG33 TDD A 9 10.454 2.479 -4.922 1.00 61.45 H new HETATM 0 HG32 TDD A 9 11.204 3.697 -3.862 1.00 61.45 H new HETATM 0 HG31 TDD A 9 11.383 3.823 -5.628 1.00 61.45 H new HETATM 0 HG23 TDD A 9 13.760 1.064 -6.078 1.00 23.40 H new HETATM 0 HG22 TDD A 9 12.000 0.842 -6.220 1.00 23.40 H new HETATM 0 HG21 TDD A 9 12.768 2.307 -6.877 1.00 23.40 H new HETATM 0 HG13 TDD A 9 13.691 3.803 -3.637 1.00 24.03 H new HETATM 0 HG12 TDD A 9 14.711 2.730 -4.624 1.00 24.03 H new HETATM 0 HG11 TDD A 9 13.730 3.992 -5.406 1.00 24.03 H new HETATM 0 HA TDD A 9 13.666 0.905 -3.640 1.00 13.43 H new ATOM 165 N ALA A 10 12.235 -1.149 -3.353 1.00 22.43 N ATOM 166 CA ALA A 10 11.471 -2.378 -3.428 1.00 52.41 C ATOM 167 C ALA A 10 11.877 -3.331 -2.312 1.00 42.22 C ATOM 168 O ALA A 10 13.037 -3.348 -1.903 1.00 20.10 O ATOM 169 CB ALA A 10 11.707 -2.987 -4.808 1.00 60.42 C ATOM 0 H ALA A 10 13.193 -1.273 -3.024 1.00 22.43 H new ATOM 0 HA ALA A 10 10.408 -2.180 -3.294 1.00 52.41 H new ATOM 0 HB1 ALA A 10 11.144 -3.916 -4.897 1.00 60.42 H new ATOM 0 HB2 ALA A 10 11.376 -2.288 -5.576 1.00 60.42 H new ATOM 0 HB3 ALA A 10 12.769 -3.193 -4.938 1.00 60.42 H new ATOM 175 N GLY A 11 10.989 -4.262 -1.987 1.00 25.52 N ATOM 176 CA GLY A 11 11.182 -5.270 -0.968 1.00 12.13 C ATOM 177 C GLY A 11 10.332 -4.914 0.234 1.00 24.23 C ATOM 178 O GLY A 11 9.116 -5.103 0.196 1.00 52.24 O ATOM 0 H GLY A 11 10.082 -4.333 -2.447 1.00 25.52 H new ATOM 0 HA2 GLY A 11 10.903 -6.252 -1.350 1.00 12.13 H new ATOM 0 HA3 GLY A 11 12.233 -5.325 -0.685 1.00 12.13 H new ATOM 182 N ALA A 12 10.945 -4.319 1.257 1.00 63.14 N ATOM 183 CA ALA A 12 10.253 -3.936 2.475 1.00 0.31 C ATOM 184 C ALA A 12 10.556 -2.501 2.883 1.00 14.25 C ATOM 185 O ALA A 12 11.639 -1.985 2.590 1.00 1.24 O ATOM 186 CB ALA A 12 10.682 -4.892 3.590 1.00 32.02 C ATOM 0 H ALA A 12 11.939 -4.091 1.259 1.00 63.14 H new ATOM 0 HA ALA A 12 9.179 -3.997 2.297 1.00 0.31 H new ATOM 0 HB1 ALA A 12 10.174 -4.623 4.516 1.00 32.02 H new ATOM 0 HB2 ALA A 12 10.418 -5.913 3.315 1.00 32.02 H new ATOM 0 HB3 ALA A 12 11.760 -4.822 3.734 1.00 32.02 H new HETATM 192 N TDD A 13 9.675 -1.933 3.706 1.00 31.11 N HETATM 193 CA TDD A 13 9.801 -0.579 4.236 1.00 53.13 C HETATM 194 CB TDD A 13 9.687 -0.587 5.788 1.00 4.32 C HETATM 195 CG1 TDD A 13 10.892 -1.363 6.367 1.00 31.04 C HETATM 196 CG2 TDD A 13 9.773 0.845 6.346 1.00 14.53 C HETATM 197 CG3 TDD A 13 8.412 -1.271 6.326 1.00 22.31 C HETATM 198 C TDD A 13 8.853 0.333 3.449 1.00 4.23 C HETATM 199 O TDD A 13 7.679 0.499 3.785 1.00 63.01 O HETATM 0 HG33 TDD A 13 7.532 -0.753 5.944 1.00 22.31 H new HETATM 0 HG32 TDD A 13 8.391 -2.311 5.999 1.00 22.31 H new HETATM 0 HG31 TDD A 13 8.411 -1.233 7.415 1.00 22.31 H new HETATM 0 HG23 TDD A 13 10.728 1.288 6.065 1.00 14.53 H new HETATM 0 HG22 TDD A 13 8.960 1.445 5.936 1.00 14.53 H new HETATM 0 HG21 TDD A 13 9.691 0.818 7.433 1.00 14.53 H new HETATM 0 HG13 TDD A 13 10.882 -2.385 5.989 1.00 31.04 H new HETATM 0 HG12 TDD A 13 11.818 -0.874 6.066 1.00 31.04 H new HETATM 0 HG11 TDD A 13 10.827 -1.378 7.455 1.00 31.04 H new HETATM 0 HA TDD A 13 10.791 -0.149 4.082 1.00 53.13 H new ATOM 211 N ALA A 14 9.374 0.872 2.350 1.00 40.14 N ATOM 212 CA ALA A 14 8.676 1.754 1.442 1.00 52.30 C ATOM 213 C ALA A 14 9.029 1.369 0.005 1.00 52.01 C ATOM 214 O ALA A 14 10.159 0.965 -0.305 1.00 22.20 O ATOM 215 CB ALA A 14 9.045 3.205 1.751 1.00 10.44 C ATOM 0 H ALA A 14 10.336 0.693 2.063 1.00 40.14 H new ATOM 0 HA ALA A 14 7.598 1.656 1.566 1.00 52.30 H new ATOM 0 HB1 ALA A 14 8.518 3.868 1.065 1.00 10.44 H new ATOM 0 HB2 ALA A 14 8.761 3.442 2.776 1.00 10.44 H new ATOM 0 HB3 ALA A 14 10.120 3.340 1.632 1.00 10.44 H new HETATM 221 N MND A 15 8.063 1.515 -0.891 1.00 22.25 N HETATM 222 CA MND A 15 8.185 1.214 -2.303 1.00 13.20 C HETATM 223 CB MND A 15 8.073 2.478 -3.178 1.00 73.11 C HETATM 224 CG MND A 15 7.124 3.598 -2.728 1.00 33.42 C HETATM 225 OD1 MND A 15 6.570 3.593 -1.630 1.00 0.40 O HETATM 226 ND2 MND A 15 7.259 4.769 -3.362 1.00 13.14 N HETATM 227 CE2 MND A 15 6.381 5.908 -3.096 1.00 2.20 C HETATM 228 C MND A 15 7.213 0.112 -2.703 1.00 34.54 C HETATM 229 O MND A 15 6.062 0.090 -2.264 1.00 55.32 O HETATM 0 HE23 MND A 15 5.350 5.632 -3.318 1.00 2.20 H new HETATM 0 HE22 MND A 15 6.462 6.193 -2.047 1.00 2.20 H new HETATM 0 HE21 MND A 15 6.675 6.749 -3.724 1.00 2.20 H new HETATM 0 HD2 MND A 15 8.000 4.871 -4.055 1.00 13.14 H new HETATM 0 HB3 MND A 15 9.071 2.906 -3.271 1.00 73.11 H new HETATM 0 HB2 MND A 15 7.766 2.164 -4.176 1.00 73.11 H new HETATM 0 HA MND A 15 9.189 0.830 -2.485 1.00 13.20 H new HETATM 238 N HVA A 16 7.698 -0.849 -3.494 1.00 4.43 N HETATM 239 CA HVA A 16 6.912 -1.982 -3.975 1.00 34.10 C HETATM 240 CB HVA A 16 7.039 -2.091 -5.515 1.00 3.32 C HETATM 241 CG1 HVA A 16 8.474 -2.245 -6.040 1.00 23.44 C HETATM 242 CG2 HVA A 16 6.205 -3.259 -6.049 1.00 4.33 C HETATM 243 OG3 HVA A 16 6.509 -0.919 -6.093 1.00 51.24 O HETATM 244 C HVA A 16 7.266 -3.273 -3.209 1.00 21.21 C HETATM 245 O HVA A 16 8.429 -3.690 -3.200 1.00 51.05 O HETATM 0 HOG3 HVA A 16 6.584 -0.973 -7.069 1.00 51.24 H new HETATM 0 HG23 HVA A 16 6.554 -4.190 -5.602 1.00 4.33 H new HETATM 0 HG22 HVA A 16 5.157 -3.104 -5.794 1.00 4.33 H new HETATM 0 HG21 HVA A 16 6.310 -3.316 -7.132 1.00 4.33 H new HETATM 0 HG13 HVA A 16 9.066 -1.381 -5.739 1.00 23.44 H new HETATM 0 HG12 HVA A 16 8.918 -3.151 -5.626 1.00 23.44 H new HETATM 0 HG11 HVA A 16 8.458 -2.313 -7.128 1.00 23.44 H new HETATM 0 HA HVA A 16 5.855 -1.818 -3.766 1.00 34.10 H new ATOM 255 N GLY A 17 6.279 -3.930 -2.590 1.00 33.51 N ATOM 256 CA GLY A 17 6.449 -5.177 -1.844 1.00 40.01 C ATOM 257 C GLY A 17 5.597 -5.193 -0.579 1.00 24.12 C ATOM 258 O GLY A 17 4.465 -5.692 -0.600 1.00 32.22 O ATOM 0 H GLY A 17 5.315 -3.598 -2.596 1.00 33.51 H new ATOM 0 HA2 GLY A 17 6.177 -6.021 -2.478 1.00 40.01 H new ATOM 0 HA3 GLY A 17 7.499 -5.303 -1.578 1.00 40.01 H new ATOM 262 N ALA A 18 6.172 -4.797 0.558 1.00 41.41 N ATOM 263 CA ALA A 18 5.452 -4.746 1.822 1.00 43.55 C ATOM 264 C ALA A 18 5.931 -3.580 2.682 1.00 61.01 C ATOM 265 O ALA A 18 7.080 -3.521 3.145 1.00 13.10 O ATOM 266 CB ALA A 18 5.511 -6.067 2.568 1.00 15.34 C ATOM 0 H ALA A 18 7.147 -4.504 0.624 1.00 41.41 H new ATOM 0 HA ALA A 18 4.401 -4.571 1.591 1.00 43.55 H new ATOM 0 HB1 ALA A 18 4.960 -5.981 3.505 1.00 15.34 H new ATOM 0 HB2 ALA A 18 5.065 -6.851 1.956 1.00 15.34 H new ATOM 0 HB3 ALA A 18 6.550 -6.319 2.780 1.00 15.34 H new ATOM 272 N GLY A 19 4.957 -2.765 3.046 1.00 22.20 N ATOM 273 CA GLY A 19 5.084 -1.561 3.831 1.00 34.42 C ATOM 274 C GLY A 19 4.253 -0.505 3.114 1.00 53.33 C ATOM 275 O GLY A 19 3.159 -0.816 2.633 1.00 53.32 O ATOM 0 H GLY A 19 3.989 -2.945 2.779 1.00 22.20 H new ATOM 0 HA2 GLY A 19 4.723 -1.718 4.848 1.00 34.42 H new ATOM 0 HA3 GLY A 19 6.127 -1.252 3.907 1.00 34.42 H new HETATM 279 N TBG A 20 4.693 0.749 3.109 1.00 3.45 N HETATM 280 CA TBG A 20 3.965 1.830 2.444 1.00 53.14 C HETATM 281 CB TBG A 20 4.176 3.164 3.215 1.00 1.31 C HETATM 282 CG1 TBG A 20 3.539 3.046 4.617 1.00 42.45 C HETATM 283 CG2 TBG A 20 5.664 3.512 3.405 1.00 24.40 C HETATM 284 CG3 TBG A 20 3.465 4.338 2.517 1.00 15.40 C HETATM 285 C TBG A 20 4.368 1.832 0.954 1.00 74.22 C HETATM 286 O TBG A 20 5.509 1.502 0.627 1.00 64.41 O HETATM 0 HG33 TBG A 20 3.862 4.456 1.509 1.00 15.40 H new HETATM 0 HG32 TBG A 20 2.395 4.136 2.464 1.00 15.40 H new HETATM 0 HG31 TBG A 20 3.634 5.254 3.083 1.00 15.40 H new HETATM 0 HG23 TBG A 20 6.154 2.719 3.970 1.00 24.40 H new HETATM 0 HG22 TBG A 20 6.142 3.611 2.430 1.00 24.40 H new HETATM 0 HG21 TBG A 20 5.751 4.453 3.949 1.00 24.40 H new HETATM 0 HG13 TBG A 20 2.472 2.847 4.516 1.00 42.45 H new HETATM 0 HG12 TBG A 20 4.011 2.229 5.163 1.00 42.45 H new HETATM 0 HG11 TBG A 20 3.684 3.979 5.162 1.00 42.45 H new HETATM 0 HA TBG A 20 2.885 1.685 2.462 1.00 53.14 H new HETATM 0 H TBG A 20 5.234 0.942 3.952 1.00 3.45 H new HETATM 298 N MND A 21 3.473 2.263 0.062 1.00 53.41 N HETATM 299 CA MND A 21 3.686 2.323 -1.387 1.00 15.44 C HETATM 300 CB MND A 21 3.464 3.736 -1.938 1.00 14.33 C HETATM 301 CG MND A 21 3.695 3.814 -3.454 1.00 35.13 C HETATM 302 OD1 MND A 21 4.319 2.945 -4.067 1.00 73.12 O HETATM 303 ND2 MND A 21 3.230 4.903 -4.083 1.00 64.01 N HETATM 304 CE2 MND A 21 3.735 5.380 -5.363 1.00 25.52 C HETATM 305 C MND A 21 2.692 1.370 -2.006 1.00 60.42 C HETATM 306 O MND A 21 1.494 1.642 -1.943 1.00 64.20 O HETATM 0 HE23 MND A 21 4.796 5.611 -5.272 1.00 25.52 H new HETATM 0 HE22 MND A 21 3.595 4.608 -6.120 1.00 25.52 H new HETATM 0 HE21 MND A 21 3.192 6.279 -5.656 1.00 25.52 H new HETATM 0 HD2 MND A 21 2.478 5.429 -3.638 1.00 64.01 H new HETATM 0 HB3 MND A 21 2.447 4.056 -1.711 1.00 14.33 H new HETATM 0 HB2 MND A 21 4.137 4.430 -1.434 1.00 14.33 H new HETATM 0 HA MND A 21 4.715 2.052 -1.625 1.00 15.44 H new HETATM 315 N LMQ A 22 3.139 0.295 -2.646 1.00 64.34 N HETATM 316 CA LMQ A 22 2.211 -0.667 -3.216 1.00 60.13 C HETATM 317 CB LMQ A 22 1.993 -0.533 -4.738 1.00 44.23 C HETATM 318 CB2 LMQ A 22 1.749 0.929 -5.167 1.00 63.45 C HETATM 319 CG LMQ A 22 3.102 -1.155 -5.604 1.00 11.03 C HETATM 320 CD LMQ A 22 2.796 -1.061 -7.090 1.00 72.11 C HETATM 321 OE1 LMQ A 22 3.509 -0.415 -7.852 1.00 3.02 O HETATM 322 NE2 LMQ A 22 1.656 -1.568 -7.524 1.00 11.53 N HETATM 323 C LMQ A 22 2.633 -2.038 -2.717 1.00 35.31 C HETATM 324 O LMQ A 22 3.810 -2.405 -2.794 1.00 52.41 O HETATM 0 HE22 LMQ A 22 1.421 -1.521 -8.516 1.00 11.53 H new HETATM 0 HE21 LMQ A 22 1.010 -2.007 -6.868 1.00 11.53 H new HETATM 0 HB23 LMQ A 22 0.862 1.313 -4.664 1.00 63.45 H new HETATM 0 HB22 LMQ A 22 2.612 1.537 -4.895 1.00 63.45 H new HETATM 0 HB21 LMQ A 22 1.601 0.972 -6.246 1.00 63.45 H new HETATM 0 HG3 LMQ A 22 4.046 -0.651 -5.397 1.00 11.03 H new HETATM 0 HG2 LMQ A 22 3.232 -2.201 -5.328 1.00 11.03 H new HETATM 0 HB3 LMQ A 22 1.092 -1.117 -4.924 1.00 44.23 H new HETATM 0 HA LMQ A 22 1.197 -0.466 -2.869 1.00 60.13 H new HETATM 335 N DHV A 23 1.652 -2.839 -2.328 1.00 34.43 N HETATM 336 CA DHV A 23 1.874 -4.162 -1.798 1.00 31.20 C HETATM 337 CB DHV A 23 1.607 -5.253 -2.865 1.00 23.14 C HETATM 338 CG1 DHV A 23 0.130 -5.330 -3.260 1.00 25.31 C HETATM 339 CG2 DHV A 23 2.425 -5.043 -4.152 1.00 2.35 C HETATM 340 OG3 DHV A 23 1.975 -6.504 -2.336 1.00 35.03 O HETATM 341 C DHV A 23 1.062 -4.282 -0.503 1.00 13.02 C HETATM 342 O DHV A 23 -0.017 -3.691 -0.350 1.00 52.35 O HETATM 0 HOG3 DHV A 23 2.798 -6.408 -1.812 1.00 35.03 H new HETATM 0 HG23 DHV A 23 2.170 -4.079 -4.592 1.00 2.35 H new HETATM 0 HG22 DHV A 23 3.489 -5.064 -3.915 1.00 2.35 H new HETATM 0 HG21 DHV A 23 2.196 -5.838 -4.862 1.00 2.35 H new HETATM 0 HG13 DHV A 23 -0.470 -5.564 -2.381 1.00 25.31 H new HETATM 0 HG12 DHV A 23 -0.187 -4.372 -3.671 1.00 25.31 H new HETATM 0 HG11 DHV A 23 -0.006 -6.109 -4.010 1.00 25.31 H new HETATM 0 HA DHV A 23 2.920 -4.327 -1.539 1.00 31.20 H new ATOM 352 N ALA A 24 1.556 -5.109 0.415 1.00 63.20 N ATOM 353 CA ALA A 24 0.910 -5.353 1.694 1.00 12.50 C ATOM 354 C ALA A 24 1.349 -4.308 2.724 1.00 20.42 C ATOM 355 O ALA A 24 2.515 -4.327 3.132 1.00 62.43 O ATOM 356 CB ALA A 24 1.271 -6.769 2.157 1.00 34.41 C ATOM 0 H ALA A 24 2.423 -5.631 0.287 1.00 63.20 H new ATOM 0 HA ALA A 24 -0.172 -5.271 1.588 1.00 12.50 H new ATOM 0 HB1 ALA A 24 0.795 -6.971 3.116 1.00 34.41 H new ATOM 0 HB2 ALA A 24 0.923 -7.493 1.420 1.00 34.41 H new ATOM 0 HB3 ALA A 24 2.353 -6.852 2.264 1.00 34.41 H new ATOM 362 N GLY A 25 0.436 -3.467 3.220 1.00 63.23 N ATOM 363 CA GLY A 25 0.764 -2.457 4.223 1.00 21.33 C ATOM 364 C GLY A 25 -0.097 -1.209 4.099 1.00 23.00 C ATOM 365 O GLY A 25 -1.104 -1.090 4.793 1.00 21.42 O ATOM 0 H GLY A 25 -0.544 -3.469 2.938 1.00 63.23 H new ATOM 0 HA2 GLY A 25 0.638 -2.884 5.218 1.00 21.33 H new ATOM 0 HA3 GLY A 25 1.814 -2.181 4.126 1.00 21.33 H new ATOM 369 N GLY A 26 0.345 -0.223 3.325 1.00 45.03 N ATOM 370 CA GLY A 26 -0.379 1.021 3.101 1.00 64.21 C ATOM 371 C GLY A 26 -0.134 1.504 1.680 1.00 63.53 C ATOM 372 O GLY A 26 0.944 1.259 1.133 1.00 63.13 O ATOM 0 H GLY A 26 1.234 -0.268 2.827 1.00 45.03 H new ATOM 0 HA2 GLY A 26 -1.446 0.868 3.265 1.00 64.21 H new ATOM 0 HA3 GLY A 26 -0.052 1.777 3.815 1.00 64.21 H new HETATM 376 N MND A 27 -1.014 2.358 1.165 1.00 1.03 N HETATM 377 CA MND A 27 -0.900 2.889 -0.189 1.00 32.12 C HETATM 378 CB MND A 27 -1.210 4.385 -0.233 1.00 12.01 C HETATM 379 CG MND A 27 -1.116 4.923 -1.667 1.00 5.03 C HETATM 380 OD1 MND A 27 -0.038 4.906 -2.268 1.00 71.54 O HETATM 381 ND2 MND A 27 -2.200 5.470 -2.215 1.00 32.52 N HETATM 382 CE2 MND A 27 -2.246 6.100 -3.528 1.00 52.34 C HETATM 383 C MND A 27 -1.846 2.102 -1.089 1.00 14.13 C HETATM 384 O MND A 27 -3.054 2.130 -0.843 1.00 1.24 O HETATM 0 HE23 MND A 27 -1.550 6.938 -3.554 1.00 52.34 H new HETATM 0 HE22 MND A 27 -1.967 5.373 -4.290 1.00 52.34 H new HETATM 0 HE21 MND A 27 -3.256 6.461 -3.723 1.00 52.34 H new HETATM 0 HD2 MND A 27 -3.064 5.446 -1.674 1.00 32.52 H new HETATM 0 HB3 MND A 27 -2.210 4.565 0.162 1.00 12.01 H new HETATM 0 HB2 MND A 27 -0.512 4.924 0.408 1.00 12.01 H new HETATM 0 HA MND A 27 0.126 2.777 -0.541 1.00 32.12 H new HETATM 0 H MND A 27 -1.274 2.975 1.935 1.00 1.03 H new ATOM 393 N ILE A 28 -1.326 1.253 -1.979 1.00 14.22 N ATOM 394 CA ILE A 28 -2.135 0.460 -2.907 1.00 75.22 C ATOM 395 C ILE A 28 -1.980 -1.032 -2.614 1.00 43.41 C ATOM 396 O ILE A 28 -0.878 -1.576 -2.707 1.00 51.41 O ATOM 397 CB ILE A 28 -1.817 0.815 -4.375 1.00 11.13 C ATOM 398 CG1 ILE A 28 -1.754 2.353 -4.546 1.00 41.24 C ATOM 399 CG2 ILE A 28 -2.829 0.133 -5.317 1.00 15.11 C ATOM 400 CD1 ILE A 28 -1.919 2.849 -5.977 1.00 53.51 C ATOM 0 H ILE A 28 -0.323 1.096 -2.076 1.00 14.22 H new ATOM 0 HA ILE A 28 -3.185 0.710 -2.754 1.00 75.22 H new ATOM 0 HB ILE A 28 -0.834 0.432 -4.650 1.00 11.13 H new ATOM 0 HG12 ILE A 28 -2.531 2.804 -3.929 1.00 41.24 H new ATOM 0 HG13 ILE A 28 -0.797 2.707 -4.163 1.00 41.24 H new ATOM 0 HG21 ILE A 28 -2.595 0.390 -6.350 1.00 15.11 H new ATOM 0 HG22 ILE A 28 -2.772 -0.948 -5.191 1.00 15.11 H new ATOM 0 HG23 ILE A 28 -3.836 0.474 -5.077 1.00 15.11 H new ATOM 0 HD11 ILE A 28 -1.860 3.937 -5.994 1.00 53.51 H new ATOM 0 HD12 ILE A 28 -1.127 2.433 -6.600 1.00 53.51 H new ATOM 0 HD13 ILE A 28 -2.888 2.532 -6.363 1.00 53.51 H new HETATM 412 O HTN A 29 -5.047 -2.720 -0.736 1.00 11.54 O HETATM 413 C HTN A 29 -4.003 -3.370 -0.863 1.00 24.43 C HETATM 414 CE HTN A 29 -2.791 -7.541 -4.538 1.00 34.11 C HETATM 415 N HTN A 29 -3.087 -1.731 -2.375 1.00 3.23 N HETATM 416 CA HTN A 29 -3.090 -3.162 -2.069 1.00 42.31 C HETATM 417 CB HTN A 29 -3.489 -3.970 -3.315 1.00 32.41 C HETATM 418 OG HTN A 29 -2.713 -3.512 -4.418 1.00 12.45 O HETATM 419 CG HTN A 29 -3.233 -5.486 -3.202 1.00 63.42 C HETATM 420 OD1 HTN A 29 -2.955 -6.040 -2.140 1.00 25.21 O HETATM 421 ND2 HTN A 29 -3.132 -6.130 -4.360 1.00 23.53 N HETATM 0 HD22 HTN A 29 -3.309 -5.588 -5.206 1.00 23.53 H new HETATM 0 HOG HTN A 29 -3.275 -3.474 -5.220 1.00 12.45 H new HETATM 0 HE3 HTN A 29 -1.804 -7.733 -4.117 1.00 34.11 H new HETATM 0 HE2 HTN A 29 -3.529 -8.161 -4.029 1.00 34.11 H new HETATM 0 HE1 HTN A 29 -2.785 -7.783 -5.601 1.00 34.11 H new HETATM 0 HB3 HTN A 29 -4.562 -3.819 -3.436 1.00 32.41 H new HETATM 0 HA HTN A 29 -2.099 -3.529 -1.803 1.00 42.31 H new HETATM 0 H HTN A 29 -3.639 -1.087 -1.808 1.00 3.23 H new HETATM 430 N TBG A 30 -3.650 -4.304 0.014 1.00 12.54 N HETATM 431 CA TBG A 30 -4.405 -4.577 1.223 1.00 34.23 C HETATM 432 CB TBG A 30 -4.441 -6.099 1.534 1.00 61.13 C HETATM 433 CG1 TBG A 30 -5.140 -6.878 0.406 1.00 53.32 C HETATM 434 CG2 TBG A 30 -3.036 -6.709 1.681 1.00 70.40 C HETATM 435 CG3 TBG A 30 -5.268 -6.370 2.805 1.00 52.42 C HETATM 436 C TBG A 30 -3.759 -3.710 2.315 1.00 45.41 C HETATM 437 O TBG A 30 -2.522 -3.612 2.370 1.00 60.21 O HETATM 0 HG33 TBG A 30 -4.819 -5.847 3.649 1.00 52.42 H new HETATM 0 HG32 TBG A 30 -6.288 -6.015 2.658 1.00 52.42 H new HETATM 0 HG31 TBG A 30 -5.283 -7.441 3.008 1.00 52.42 H new HETATM 0 HG23 TBG A 30 -2.481 -6.571 0.753 1.00 70.40 H new HETATM 0 HG22 TBG A 30 -2.508 -6.215 2.496 1.00 70.40 H new HETATM 0 HG21 TBG A 30 -3.122 -7.774 1.898 1.00 70.40 H new HETATM 0 HG13 TBG A 30 -6.164 -6.520 0.297 1.00 53.32 H new HETATM 0 HG12 TBG A 30 -4.601 -6.726 -0.529 1.00 53.32 H new HETATM 0 HG11 TBG A 30 -5.151 -7.940 0.650 1.00 53.32 H new HETATM 0 HA TBG A 30 -5.459 -4.316 1.134 1.00 34.23 H new HETATM 0 H TBG A 30 -3.228 -5.072 -0.508 1.00 12.54 H new HETATM 449 N DHV A 31 -4.567 -3.073 3.164 1.00 24.44 N HETATM 450 CA DHV A 31 -4.090 -2.240 4.263 1.00 75.23 C HETATM 451 CB DHV A 31 -4.122 -3.080 5.573 1.00 11.34 C HETATM 452 CG1 DHV A 31 -3.024 -4.160 5.569 1.00 52.30 C HETATM 453 CG2 DHV A 31 -3.909 -2.231 6.831 1.00 52.45 C HETATM 454 OG3 DHV A 31 -5.380 -3.726 5.705 1.00 74.51 O HETATM 455 C DHV A 31 -4.881 -0.926 4.332 1.00 70.02 C HETATM 456 O DHV A 31 -6.111 -0.954 4.376 1.00 50.42 O HETATM 0 HOG3 DHV A 31 -5.563 -3.895 6.653 1.00 74.51 H new HETATM 0 HG23 DHV A 31 -2.939 -1.738 6.777 1.00 52.45 H new HETATM 0 HG22 DHV A 31 -4.695 -1.479 6.900 1.00 52.45 H new HETATM 0 HG21 DHV A 31 -3.942 -2.872 7.712 1.00 52.45 H new HETATM 0 HG13 DHV A 31 -3.176 -4.830 4.723 1.00 52.30 H new HETATM 0 HG12 DHV A 31 -2.047 -3.685 5.485 1.00 52.30 H new HETATM 0 HG11 DHV A 31 -3.071 -4.730 6.497 1.00 52.30 H new HETATM 0 HA DHV A 31 -3.056 -1.935 4.103 1.00 75.23 H new ATOM 466 N GLY A 32 -4.186 0.211 4.437 1.00 70.24 N ATOM 467 CA GLY A 32 -4.778 1.542 4.528 1.00 12.42 C ATOM 468 C GLY A 32 -4.506 2.354 3.267 1.00 63.33 C ATOM 469 O GLY A 32 -3.351 2.731 3.021 1.00 12.22 O ATOM 0 H GLY A 32 -3.166 0.227 4.461 1.00 70.24 H new ATOM 0 HA2 GLY A 32 -5.853 1.455 4.682 1.00 12.42 H new ATOM 0 HA3 GLY A 32 -4.373 2.065 5.395 1.00 12.42 H new HETATM 473 N MND A 33 -5.555 2.648 2.492 1.00 4.11 N HETATM 474 CA MND A 33 -5.458 3.409 1.255 1.00 52.51 C HETATM 475 CB MND A 33 -5.755 4.892 1.504 1.00 72.24 C HETATM 476 CG MND A 33 -5.447 5.638 0.213 1.00 34.52 C HETATM 477 OD1 MND A 33 -4.276 5.749 -0.147 1.00 23.32 O HETATM 478 ND2 MND A 33 -6.456 5.990 -0.578 1.00 43.44 N HETATM 479 CE2 MND A 33 -6.256 6.402 -1.954 1.00 21.22 C HETATM 480 C MND A 33 -6.433 2.870 0.212 1.00 44.23 C HETATM 481 O MND A 33 -7.636 2.785 0.472 1.00 34.44 O HETATM 0 HE23 MND A 33 -5.613 7.282 -1.981 1.00 21.22 H new HETATM 0 HE22 MND A 33 -5.786 5.592 -2.512 1.00 21.22 H new HETATM 0 HE21 MND A 33 -7.219 6.642 -2.405 1.00 21.22 H new HETATM 0 HD2 MND A 33 -7.405 5.970 -0.204 1.00 43.44 H new HETATM 0 HB3 MND A 33 -6.797 5.032 1.790 1.00 72.24 H new HETATM 0 HB2 MND A 33 -5.146 5.274 2.323 1.00 72.24 H new HETATM 0 HA MND A 33 -4.439 3.305 0.882 1.00 52.51 H new ATOM 490 N ILE A 34 -5.934 2.441 -0.945 1.00 14.51 N ATOM 491 CA ILE A 34 -6.754 1.921 -2.027 1.00 32.13 C ATOM 492 C ILE A 34 -6.451 0.443 -2.283 1.00 31.13 C ATOM 493 O ILE A 34 -5.298 0.025 -2.290 1.00 11.42 O ATOM 494 CB ILE A 34 -6.631 2.853 -3.252 1.00 21.43 C ATOM 495 CG1 ILE A 34 -7.475 2.321 -4.429 1.00 4.21 C ATOM 496 CG2 ILE A 34 -5.176 3.101 -3.681 1.00 21.22 C ATOM 497 CD1 ILE A 34 -7.764 3.384 -5.490 1.00 2.31 C ATOM 0 H ILE A 34 -4.936 2.446 -1.156 1.00 14.51 H new ATOM 0 HA ILE A 34 -7.810 1.927 -1.756 1.00 32.13 H new ATOM 0 HB ILE A 34 -7.025 3.822 -2.946 1.00 21.43 H new ATOM 0 HG12 ILE A 34 -6.953 1.485 -4.894 1.00 4.21 H new ATOM 0 HG13 ILE A 34 -8.419 1.933 -4.045 1.00 4.21 H new ATOM 0 HG21 ILE A 34 -5.160 3.763 -4.547 1.00 21.22 H new ATOM 0 HG22 ILE A 34 -4.628 3.563 -2.860 1.00 21.22 H new ATOM 0 HG23 ILE A 34 -4.707 2.152 -3.941 1.00 21.22 H new ATOM 0 HD11 ILE A 34 -8.361 2.947 -6.290 1.00 2.31 H new ATOM 0 HD12 ILE A 34 -8.313 4.210 -5.038 1.00 2.31 H new ATOM 0 HD13 ILE A 34 -6.824 3.754 -5.899 1.00 2.31 H new HETATM 509 N MND A 35 -7.480 -0.346 -2.579 1.00 14.13 N HETATM 510 CA MND A 35 -7.402 -1.776 -2.860 1.00 31.31 C HETATM 511 CB MND A 35 -7.561 -2.012 -4.363 1.00 54.15 C HETATM 512 CG MND A 35 -7.684 -3.497 -4.687 1.00 13.20 C HETATM 513 OD1 MND A 35 -6.703 -4.142 -5.053 1.00 21.02 O HETATM 514 ND2 MND A 35 -8.860 -4.089 -4.465 1.00 62.32 N HETATM 515 CE2 MND A 35 -9.026 -5.530 -4.394 1.00 33.31 C HETATM 516 C MND A 35 -8.470 -2.433 -1.988 1.00 22.34 C HETATM 517 O MND A 35 -9.658 -2.377 -2.309 1.00 13.42 O HETATM 0 HE23 MND A 35 -8.717 -5.979 -5.338 1.00 33.31 H new HETATM 0 HE22 MND A 35 -8.412 -5.928 -3.586 1.00 33.31 H new HETATM 0 HE21 MND A 35 -10.073 -5.767 -4.205 1.00 33.31 H new HETATM 0 HD2 MND A 35 -9.683 -3.500 -4.339 1.00 62.32 H new HETATM 0 HB3 MND A 35 -8.445 -1.486 -4.723 1.00 54.15 H new HETATM 0 HB2 MND A 35 -6.704 -1.593 -4.891 1.00 54.15 H new HETATM 0 HA MND A 35 -6.438 -2.221 -2.613 1.00 31.31 H new ATOM 526 N VAL A 36 -8.054 -2.999 -0.856 1.00 1.10 N ATOM 527 CA VAL A 36 -8.906 -3.628 0.150 1.00 64.42 C ATOM 528 C VAL A 36 -8.479 -2.969 1.454 1.00 23.41 C ATOM 529 O VAL A 36 -7.346 -3.182 1.896 1.00 2.04 O ATOM 530 CB VAL A 36 -8.756 -5.157 0.241 1.00 22.30 C ATOM 531 CG1 VAL A 36 -9.835 -5.770 1.148 1.00 11.35 C ATOM 532 CG2 VAL A 36 -8.771 -5.838 -1.126 1.00 70.11 C ATOM 0 H VAL A 36 -7.066 -3.033 -0.604 1.00 1.10 H new ATOM 0 HA VAL A 36 -9.958 -3.486 -0.098 1.00 64.42 H new ATOM 0 HB VAL A 36 -7.776 -5.337 0.682 1.00 22.30 H new ATOM 0 HG11 VAL A 36 -9.702 -6.851 1.192 1.00 11.35 H new ATOM 0 HG12 VAL A 36 -9.747 -5.353 2.151 1.00 11.35 H new ATOM 0 HG13 VAL A 36 -10.822 -5.542 0.745 1.00 11.35 H new ATOM 0 HG21 VAL A 36 -8.662 -6.915 -0.997 1.00 70.11 H new ATOM 0 HG22 VAL A 36 -9.715 -5.627 -1.627 1.00 70.11 H new ATOM 0 HG23 VAL A 36 -7.947 -5.459 -1.730 1.00 70.11 H new HETATM 542 O HTN A 37 -11.213 -0.669 3.554 1.00 30.03 O HETATM 543 C HTN A 37 -9.998 -0.506 3.653 1.00 4.21 C HETATM 544 CE HTN A 37 -7.350 -1.983 7.969 1.00 70.33 C HETATM 545 N HTN A 37 -9.389 -2.343 2.189 1.00 55.54 N HETATM 546 CA HTN A 37 -9.046 -1.670 3.432 1.00 2.14 C HETATM 547 CB HTN A 37 -9.012 -2.666 4.601 1.00 71.35 C HETATM 548 OG HTN A 37 -7.945 -3.599 4.393 1.00 1.31 O HETATM 549 CG HTN A 37 -8.809 -1.981 5.958 1.00 24.41 C HETATM 550 OD1 HTN A 37 -9.675 -1.298 6.494 1.00 64.21 O HETATM 551 ND2 HTN A 37 -7.668 -2.265 6.575 1.00 70.32 N HETATM 0 HD22 HTN A 37 -6.945 -2.724 6.021 1.00 70.32 H new HETATM 0 HOG HTN A 37 -7.387 -3.297 3.646 1.00 1.31 H new HETATM 0 HE3 HTN A 37 -7.411 -0.909 8.146 1.00 70.33 H new HETATM 0 HE2 HTN A 37 -8.060 -2.498 8.616 1.00 70.33 H new HETATM 0 HE1 HTN A 37 -6.341 -2.330 8.189 1.00 70.33 H new HETATM 0 HB3 HTN A 37 -9.979 -3.168 4.625 1.00 71.35 H new HETATM 0 HA HTN A 37 -8.039 -1.256 3.370 1.00 2.14 H new HETATM 0 H HTN A 37 -10.169 -2.005 1.625 1.00 55.54 H new ATOM 560 N ALA A 38 -9.433 0.651 4.000 1.00 63.00 N ATOM 561 CA ALA A 38 -10.174 1.873 4.228 1.00 5.30 C ATOM 562 C ALA A 38 -9.605 2.911 3.277 1.00 11.33 C ATOM 563 O ALA A 38 -8.395 3.151 3.310 1.00 43.34 O ATOM 564 CB ALA A 38 -10.083 2.343 5.679 1.00 70.04 C ATOM 0 H ALA A 38 -8.427 0.758 4.131 1.00 63.00 H new ATOM 0 HA ALA A 38 -11.235 1.708 4.042 1.00 5.30 H new ATOM 0 HB1 ALA A 38 -10.655 3.263 5.800 1.00 70.04 H new ATOM 0 HB2 ALA A 38 -10.489 1.574 6.337 1.00 70.04 H new ATOM 0 HB3 ALA A 38 -9.040 2.527 5.937 1.00 70.04 H new HETATM 570 N MND A 39 -10.485 3.544 2.504 1.00 60.32 N HETATM 571 CA MND A 39 -10.154 4.570 1.518 1.00 35.30 C HETATM 572 CB MND A 39 -10.398 5.981 2.072 1.00 12.14 C HETATM 573 CG MND A 39 -10.131 7.032 0.990 1.00 41.40 C HETATM 574 OD1 MND A 39 -9.069 7.039 0.368 1.00 50.42 O HETATM 575 ND2 MND A 39 -11.102 7.916 0.716 1.00 61.23 N HETATM 576 CE2 MND A 39 -11.066 8.798 -0.451 1.00 24.32 C HETATM 577 C MND A 39 -10.950 4.330 0.236 1.00 12.32 C HETATM 578 O MND A 39 -12.057 4.850 0.082 1.00 54.04 O HETATM 0 HE23 MND A 39 -10.180 9.431 -0.401 1.00 24.32 H new HETATM 0 HE22 MND A 39 -11.033 8.197 -1.360 1.00 24.32 H new HETATM 0 HE21 MND A 39 -11.959 9.423 -0.462 1.00 24.32 H new HETATM 0 HD2 MND A 39 -11.900 7.976 1.349 1.00 61.23 H new HETATM 0 HB3 MND A 39 -11.425 6.067 2.426 1.00 12.14 H new HETATM 0 HB2 MND A 39 -9.749 6.159 2.929 1.00 12.14 H new HETATM 0 HA MND A 39 -9.091 4.500 1.287 1.00 35.30 H new ATOM 587 N VAL A 40 -10.441 3.496 -0.669 1.00 60.30 N ATOM 588 CA VAL A 40 -11.125 3.210 -1.930 1.00 10.00 C ATOM 589 C VAL A 40 -10.968 1.731 -2.275 1.00 0.32 C ATOM 590 O VAL A 40 -9.884 1.167 -2.149 1.00 43.34 O ATOM 591 CB VAL A 40 -10.556 4.118 -3.043 1.00 23.00 C ATOM 592 CG1 VAL A 40 -11.257 3.919 -4.399 1.00 24.01 C ATOM 593 CG2 VAL A 40 -10.611 5.613 -2.700 1.00 63.53 C ATOM 0 H VAL A 40 -9.555 3.005 -0.552 1.00 60.30 H new ATOM 0 HA VAL A 40 -12.190 3.420 -1.834 1.00 10.00 H new ATOM 0 HB VAL A 40 -9.514 3.806 -3.119 1.00 23.00 H new ATOM 0 HG11 VAL A 40 -10.813 4.584 -5.139 1.00 24.01 H new ATOM 0 HG12 VAL A 40 -11.137 2.885 -4.722 1.00 24.01 H new ATOM 0 HG13 VAL A 40 -12.318 4.147 -4.297 1.00 24.01 H new ATOM 0 HG21 VAL A 40 -10.195 6.191 -3.525 1.00 63.53 H new ATOM 0 HG22 VAL A 40 -11.646 5.910 -2.534 1.00 63.53 H new ATOM 0 HG23 VAL A 40 -10.030 5.801 -1.797 1.00 63.53 H new HETATM 603 N DSN A 41 -12.012 1.131 -2.838 1.00 4.43 N HETATM 604 CA DSN A 41 -12.036 -0.256 -3.246 1.00 51.11 C HETATM 605 C DSN A 41 -12.958 -1.058 -2.332 1.00 21.44 C HETATM 606 O DSN A 41 -14.100 -0.674 -2.058 1.00 31.33 O HETATM 607 CB DSN A 41 -12.379 -0.351 -4.739 1.00 52.52 C HETATM 608 OG DSN A 41 -13.540 0.377 -5.101 1.00 54.43 O HETATM 0 HG DSN A 41 -13.702 0.277 -6.062 1.00 54.43 H new HETATM 0 HB3 DSN A 41 -11.534 0.016 -5.322 1.00 52.52 H new HETATM 0 HB2 DSN A 41 -12.519 -1.399 -5.005 1.00 52.52 H new HETATM 0 HA DSN A 41 -11.050 -0.708 -3.135 1.00 51.11 H new ATOM 614 N VAL A 42 -12.494 -2.230 -1.928 1.00 24.31 N ATOM 615 CA VAL A 42 -13.214 -3.146 -1.065 1.00 53.42 C ATOM 616 C VAL A 42 -12.960 -2.725 0.390 1.00 73.53 C ATOM 617 O VAL A 42 -11.865 -2.255 0.705 1.00 40.23 O ATOM 618 CB VAL A 42 -12.700 -4.569 -1.368 1.00 52.20 C ATOM 619 CG1 VAL A 42 -13.464 -5.649 -0.592 1.00 11.32 C ATOM 620 CG2 VAL A 42 -12.772 -4.915 -2.868 1.00 73.12 C ATOM 0 H VAL A 42 -11.576 -2.579 -2.202 1.00 24.31 H new ATOM 0 HA VAL A 42 -14.291 -3.128 -1.234 1.00 53.42 H new ATOM 0 HB VAL A 42 -11.659 -4.561 -1.047 1.00 52.20 H new ATOM 0 HG11 VAL A 42 -13.062 -6.630 -0.843 1.00 11.32 H new ATOM 0 HG12 VAL A 42 -13.354 -5.474 0.478 1.00 11.32 H new ATOM 0 HG13 VAL A 42 -14.520 -5.611 -0.859 1.00 11.32 H new ATOM 0 HG21 VAL A 42 -12.399 -5.927 -3.026 1.00 73.12 H new ATOM 0 HG22 VAL A 42 -13.806 -4.853 -3.207 1.00 73.12 H new ATOM 0 HG23 VAL A 42 -12.162 -4.211 -3.434 1.00 73.12 H new HETATM 630 N DSG A 43 -13.921 -2.927 1.295 1.00 54.01 N HETATM 631 CA DSG A 43 -13.770 -2.585 2.711 1.00 11.33 C HETATM 632 C DSG A 43 -14.766 -1.500 3.112 1.00 22.31 C HETATM 633 O DSG A 43 -15.965 -1.790 3.162 1.00 50.54 O HETATM 634 CB DSG A 43 -13.883 -3.849 3.570 1.00 2.50 C HETATM 635 CG DSG A 43 -13.382 -3.620 4.987 1.00 74.31 C HETATM 636 OD1 DSG A 43 -12.207 -3.842 5.250 1.00 51.51 O HETATM 637 ND2 DSG A 43 -14.247 -3.366 5.951 1.00 51.30 N HETATM 0 HD22 DSG A 43 -13.918 -3.211 6.904 1.00 51.30 H new HETATM 0 HD21 DSG A 43 -15.245 -3.324 5.743 1.00 51.30 H new HETATM 0 HB3 DSG A 43 -14.923 -4.175 3.601 1.00 2.50 H new HETATM 0 HB2 DSG A 43 -13.311 -4.654 3.108 1.00 2.50 H new HETATM 0 HA DSG A 43 -12.777 -2.169 2.883 1.00 11.33 H new HETATM 644 N M2S A 44 -14.269 -0.283 3.355 1.00 25.20 N HETATM 645 CA M2S A 44 -14.994 0.931 3.742 1.00 2.53 C HETATM 646 CB M2S A 44 -14.956 1.128 5.299 1.00 50.04 C HETATM 647 CG1 M2S A 44 -15.737 -0.015 5.968 1.00 34.43 C HETATM 648 CG2 M2S A 44 -13.514 1.081 5.856 1.00 73.32 C HETATM 649 CG M2S A 44 -15.598 2.489 5.681 1.00 64.12 C HETATM 650 SD M2S A 44 -15.865 2.904 7.439 1.00 54.44 S HETATM 651 OE M2S A 44 -17.568 2.285 7.691 1.00 50.33 O HETATM 652 CE M2S A 44 -16.269 4.652 7.266 1.00 24.35 C HETATM 653 C M2S A 44 -14.339 2.093 2.963 1.00 4.14 C HETATM 654 O M2S A 44 -13.122 2.079 2.760 1.00 51.33 O HETATM 0 HG23 M2S A 44 -13.066 0.114 5.625 1.00 73.32 H new HETATM 0 HG22 M2S A 44 -12.921 1.874 5.399 1.00 73.32 H new HETATM 0 HG21 M2S A 44 -13.537 1.222 6.937 1.00 73.32 H new HETATM 0 HG13 M2S A 44 -16.770 -0.001 5.621 1.00 34.43 H new HETATM 0 HG12 M2S A 44 -15.280 -0.969 5.707 1.00 34.43 H new HETATM 0 HG11 M2S A 44 -15.716 0.114 7.050 1.00 34.43 H new HETATM 0 HG3 M2S A 44 -14.975 3.274 5.252 1.00 64.12 H new HETATM 0 HG2 M2S A 44 -16.566 2.543 5.183 1.00 64.12 H new HETATM 0 HE3 M2S A 44 -16.636 5.036 8.218 1.00 24.35 H new HETATM 0 HE2 M2S A 44 -15.377 5.204 6.972 1.00 24.35 H new HETATM 0 HE1 M2S A 44 -17.039 4.774 6.504 1.00 24.35 H new HETATM 0 HA M2S A 44 -16.053 0.875 3.491 1.00 2.53 H new HETATM 668 N DSG A 45 -15.077 3.157 2.621 1.00 62.20 N HETATM 669 CA DSG A 45 -14.512 4.290 1.879 1.00 11.33 C HETATM 670 C DSG A 45 -15.327 4.542 0.618 1.00 13.54 C HETATM 671 O DSG A 45 -16.473 4.993 0.682 1.00 72.32 O HETATM 672 CB DSG A 45 -14.303 5.546 2.738 1.00 25.30 C HETATM 673 CG DSG A 45 -15.569 6.096 3.364 1.00 74.21 C HETATM 674 OD1 DSG A 45 -15.805 5.876 4.544 1.00 54.10 O HETATM 675 ND2 DSG A 45 -16.258 7.017 2.719 1.00 33.05 N HETATM 0 HD22 DSG A 45 -17.112 7.396 3.129 1.00 33.05 H new HETATM 0 HD21 DSG A 45 -15.937 7.351 1.810 1.00 33.05 H new HETATM 0 HB3 DSG A 45 -13.591 5.315 3.531 1.00 25.30 H new HETATM 0 HB2 DSG A 45 -13.851 6.322 2.121 1.00 25.30 H new HETATM 0 HA DSG A 45 -13.502 4.018 1.574 1.00 11.33 H new ATOM 682 N GLN A 46 -14.801 4.161 -0.542 1.00 62.24 N ATOM 683 CA GLN A 46 -15.490 4.319 -1.814 1.00 3.24 C ATOM 684 C GLN A 46 -15.378 3.027 -2.604 1.00 60.40 C ATOM 685 O GLN A 46 -14.288 2.667 -3.045 1.00 70.23 O ATOM 686 CB GLN A 46 -14.962 5.548 -2.573 1.00 33.45 C ATOM 687 CG GLN A 46 -15.995 6.125 -3.550 1.00 51.14 C ATOM 688 CD GLN A 46 -17.153 6.907 -2.915 1.00 14.33 C ATOM 689 OE1 GLN A 46 -17.440 6.800 -1.625 1.00 41.12 O flip ATOM 690 NE2 GLN A 46 -17.833 7.656 -3.611 1.00 13.43 N flip ATOM 0 H GLN A 46 -13.879 3.732 -0.624 1.00 62.24 H new ATOM 0 HA GLN A 46 -16.550 4.510 -1.648 1.00 3.24 H new ATOM 0 HB2 GLN A 46 -14.675 6.318 -1.856 1.00 33.45 H new ATOM 0 HB3 GLN A 46 -14.062 5.272 -3.122 1.00 33.45 H new ATOM 0 HG2 GLN A 46 -15.478 6.782 -4.249 1.00 51.14 H new ATOM 0 HG3 GLN A 46 -16.413 5.305 -4.134 1.00 51.14 H new ATOM 0 HE21 GLN A 46 -17.629 7.753 -4.606 1.00 13.43 H new ATOM 0 HE22 GLN A 46 -18.602 8.181 -3.194 1.00 13.43 H new HETATM 699 N 2TL A 47 -16.483 2.286 -2.687 1.00 2.33 N HETATM 700 CA 2TL A 47 -16.547 1.032 -3.416 1.00 31.31 C HETATM 701 CB 2TL A 47 -16.883 1.313 -4.898 1.00 25.31 C HETATM 702 OG1 2TL A 47 -15.912 2.162 -5.468 1.00 10.54 O HETATM 703 CG2 2TL A 47 -18.206 2.032 -5.148 1.00 0.44 C HETATM 704 C 2TL A 47 -17.533 0.087 -2.717 1.00 3.00 C HETATM 705 O 2TL A 47 -18.727 0.396 -2.626 1.00 51.01 O HETATM 0 HG23 2TL A 47 -19.026 1.431 -4.756 1.00 0.44 H new HETATM 0 HG22 2TL A 47 -18.194 3.000 -4.647 1.00 0.44 H new HETATM 0 HG21 2TL A 47 -18.343 2.179 -6.219 1.00 0.44 H new HETATM 0 HG1 2TL A 47 -15.038 1.720 -5.447 1.00 10.54 H new HETATM 0 HB 2TL A 47 -16.927 0.316 -5.336 1.00 25.31 H new HETATM 0 HA 2TL A 47 -15.582 0.524 -3.414 1.00 31.31 H new ATOM 713 N THR A 48 -17.057 -1.036 -2.169 1.00 35.24 N ATOM 714 CA THR A 48 -17.917 -2.015 -1.491 1.00 74.04 C ATOM 715 C THR A 48 -17.242 -2.572 -0.233 1.00 10.41 C ATOM 716 O THR A 48 -16.393 -3.464 -0.343 1.00 74.01 O ATOM 717 CB THR A 48 -18.326 -3.104 -2.504 1.00 64.35 C ATOM 718 OG1 THR A 48 -18.893 -2.498 -3.655 1.00 74.22 O ATOM 719 CG2 THR A 48 -19.354 -4.108 -1.982 1.00 24.11 C ATOM 720 OXT THR A 48 -17.610 -2.146 0.856 1.00 53.23 O ATOM 0 H THR A 48 -16.070 -1.292 -2.182 1.00 35.24 H new ATOM 0 HA THR A 48 -18.827 -1.533 -1.135 1.00 74.04 H new ATOM 0 HB THR A 48 -17.406 -3.647 -2.717 1.00 64.35 H new ATOM 0 HG1 THR A 48 -19.150 -3.192 -4.297 1.00 74.22 H new ATOM 0 HG21 THR A 48 -19.581 -4.835 -2.762 1.00 24.11 H new ATOM 0 HG22 THR A 48 -18.949 -4.624 -1.111 1.00 24.11 H new ATOM 0 HG23 THR A 48 -20.266 -3.582 -1.700 1.00 24.11 H new TER 728 THR A 48