USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 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 H1 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : 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 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 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 27 MND H : 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 30 TBG H : 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 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 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 Single : A 1 GLY N :NH3+ -147:sc= 0 (180deg=-0.512) USER MOD Single : A 16 HVA OG3 : rot 41:sc= 1.23 USER MOD Single : A 23 DHV OG3 : rot 7:sc= 1.11 USER MOD Single : A 29 HTN OG : rot -150:sc= 0.00691 USER MOD Single : A 31 DHV OG3 : rot 58:sc= 0.846 USER MOD Single : A 37 HTN OG : rot -150:sc= 0.0935 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0.47 X(o=0.47,f=0) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0.0255 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.771 3.852 4.351 1.00 41.11 C HETATM 2 O1 MHE A 0 18.799 4.515 4.196 1.00 1.55 O HETATM 3 C2 MHE A 0 17.015 3.766 5.555 1.00 51.14 C HETATM 4 O2 MHE A 0 15.799 3.986 5.584 1.00 53.42 O HETATM 5 C3 MHE A 0 17.690 2.935 6.651 1.00 63.11 C HETATM 6 C4 MHE A 0 18.984 3.522 7.250 1.00 73.11 C HETATM 7 C5 MHE A 0 18.866 4.808 8.098 1.00 42.11 C HETATM 8 C6 MHE A 0 17.822 4.663 9.212 1.00 72.34 C HETATM 9 C7 MHE A 0 18.508 6.041 7.258 1.00 60.52 C HETATM 10 C8 MHE A 0 20.236 5.046 8.755 1.00 73.44 C HETATM 0 H8B MHE A 0 20.491 4.193 9.385 1.00 73.44 H new HETATM 0 H8A MHE A 0 20.995 5.165 7.981 1.00 73.44 H new HETATM 0 H8 MHE A 0 20.195 5.948 9.365 1.00 73.44 H new HETATM 0 H7B MHE A 0 19.281 6.207 6.507 1.00 60.52 H new HETATM 0 H7A MHE A 0 17.550 5.879 6.763 1.00 60.52 H new HETATM 0 H7 MHE A 0 18.438 6.915 7.906 1.00 60.52 H new HETATM 0 H6B MHE A 0 16.847 4.453 8.772 1.00 72.34 H new HETATM 0 H6A MHE A 0 18.106 3.843 9.872 1.00 72.34 H new HETATM 0 H6 MHE A 0 17.770 5.589 9.785 1.00 72.34 H new HETATM 0 H4A MHE A 0 19.445 2.753 7.870 1.00 73.11 H new HETATM 0 H4 MHE A 0 19.672 3.724 6.429 1.00 73.11 H new HETATM 0 H3A MHE A 0 16.974 2.788 7.460 1.00 63.11 H new HETATM 0 H3 MHE A 0 17.917 1.950 6.243 1.00 63.11 H new ATOM 24 N GLY A 1 17.400 2.800 3.616 1.00 23.11 N ATOM 25 CA GLY A 1 18.079 2.418 2.386 1.00 42.53 C ATOM 26 C GLY A 1 17.317 2.905 1.169 1.00 53.13 C ATOM 27 O GLY A 1 16.127 3.212 1.269 1.00 22.01 O ATOM 0 H3 GLY A 1 18.104 2.982 4.359 1.00 23.11 H new ATOM 0 HA2 GLY A 1 19.087 2.834 2.379 1.00 42.53 H new ATOM 0 HA3 GLY A 1 18.181 1.334 2.345 1.00 42.53 H new HETATM 31 N I2M A 2 17.982 2.897 0.017 1.00 15.23 N HETATM 32 CA I2M A 2 17.424 3.316 -1.260 1.00 33.31 C HETATM 33 CB I2M A 2 18.034 4.682 -1.729 1.00 42.31 C HETATM 34 CG3 I2M A 2 19.450 4.520 -2.323 1.00 42.13 C HETATM 35 CG2 I2M A 2 17.155 5.257 -2.854 1.00 24.21 C HETATM 36 CG1 I2M A 2 18.213 5.761 -0.622 1.00 41.23 C HETATM 37 CD1 I2M A 2 16.963 6.293 0.081 1.00 5.31 C HETATM 38 C I2M A 2 17.641 2.145 -2.236 1.00 3.13 C HETATM 39 O I2M A 2 18.729 1.557 -2.260 1.00 32.31 O HETATM 0 HG33 I2M A 2 20.114 4.096 -1.570 1.00 42.13 H new HETATM 0 HG32 I2M A 2 19.409 3.856 -3.186 1.00 42.13 H new HETATM 0 HG31 I2M A 2 19.828 5.494 -2.633 1.00 42.13 H new HETATM 0 HG23 I2M A 2 17.130 4.558 -3.690 1.00 24.21 H new HETATM 0 HG22 I2M A 2 16.143 5.413 -2.481 1.00 24.21 H new HETATM 0 HG21 I2M A 2 17.569 6.208 -3.189 1.00 24.21 H new HETATM 0 HG13 I2M A 2 18.873 5.348 0.141 1.00 41.23 H new HETATM 0 HG12 I2M A 2 18.731 6.611 -1.067 1.00 41.23 H new HETATM 0 HD13 I2M A 2 16.300 6.752 -0.653 1.00 5.31 H new HETATM 0 HD12 I2M A 2 16.445 5.470 0.573 1.00 5.31 H new HETATM 0 HD11 I2M A 2 17.252 7.036 0.824 1.00 5.31 H new HETATM 0 HA I2M A 2 16.356 3.523 -1.195 1.00 33.31 H new ATOM 53 N GLY A 3 16.673 1.860 -3.109 1.00 45.11 N ATOM 54 CA GLY A 3 16.768 0.797 -4.099 1.00 64.01 C ATOM 55 C GLY A 3 16.032 -0.475 -3.697 1.00 32.45 C ATOM 56 O GLY A 3 15.047 -0.443 -2.958 1.00 14.43 O ATOM 0 H GLY A 3 15.791 2.371 -3.145 1.00 45.11 H new ATOM 0 HA2 GLY A 3 16.366 1.156 -5.046 1.00 64.01 H new ATOM 0 HA3 GLY A 3 17.819 0.561 -4.268 1.00 64.01 H new HETATM 60 N TBG A 4 16.498 -1.619 -4.178 1.00 55.01 N HETATM 61 CA TBG A 4 15.863 -2.899 -3.872 1.00 61.32 C HETATM 62 CB TBG A 4 16.102 -3.873 -5.065 1.00 23.13 C HETATM 63 CG1 TBG A 4 15.309 -5.178 -4.897 1.00 0.03 C HETATM 64 CG2 TBG A 4 15.626 -3.232 -6.390 1.00 34.44 C HETATM 65 CG3 TBG A 4 17.587 -4.246 -5.247 1.00 74.11 C HETATM 66 C TBG A 4 16.398 -3.388 -2.511 1.00 5.44 C HETATM 67 O TBG A 4 17.515 -3.021 -2.137 1.00 44.22 O HETATM 0 HG33 TBG A 4 18.169 -3.343 -5.434 1.00 74.11 H new HETATM 0 HG32 TBG A 4 17.953 -4.733 -4.343 1.00 74.11 H new HETATM 0 HG31 TBG A 4 17.690 -4.926 -6.093 1.00 74.11 H new HETATM 0 HG23 TBG A 4 14.561 -3.008 -6.324 1.00 34.44 H new HETATM 0 HG22 TBG A 4 16.181 -2.311 -6.568 1.00 34.44 H new HETATM 0 HG21 TBG A 4 15.800 -3.925 -7.213 1.00 34.44 H new HETATM 0 HG13 TBG A 4 15.619 -5.677 -3.979 1.00 0.03 H new HETATM 0 HG12 TBG A 4 14.244 -4.952 -4.845 1.00 0.03 H new HETATM 0 HG11 TBG A 4 15.501 -5.832 -5.748 1.00 0.03 H new HETATM 0 HA TBG A 4 14.781 -2.822 -3.765 1.00 61.32 H new HETATM 0 H TBG A 4 16.992 -1.493 -5.061 1.00 55.01 H new HETATM 79 N TDD A 5 15.648 -4.196 -1.755 1.00 50.33 N HETATM 80 CA TDD A 5 16.041 -4.748 -0.459 1.00 51.21 C HETATM 81 CB TDD A 5 16.256 -6.283 -0.567 1.00 3.45 C HETATM 82 CG1 TDD A 5 15.067 -7.026 -1.198 1.00 30.24 C HETATM 83 CG2 TDD A 5 17.505 -6.560 -1.425 1.00 24.42 C HETATM 84 CG3 TDD A 5 16.528 -6.907 0.812 1.00 71.23 C HETATM 85 C TDD A 5 15.077 -4.286 0.649 1.00 52.21 C HETATM 86 O TDD A 5 13.906 -4.679 0.716 1.00 73.13 O HETATM 0 HG33 TDD A 5 17.424 -6.461 1.243 1.00 71.23 H new HETATM 0 HG32 TDD A 5 15.679 -6.721 1.469 1.00 71.23 H new HETATM 0 HG31 TDD A 5 16.674 -7.982 0.703 1.00 71.23 H new HETATM 0 HG23 TDD A 5 17.363 -6.140 -2.421 1.00 24.42 H new HETATM 0 HG22 TDD A 5 18.376 -6.101 -0.958 1.00 24.42 H new HETATM 0 HG21 TDD A 5 17.661 -7.636 -1.504 1.00 24.42 H new HETATM 0 HG13 TDD A 5 14.174 -6.864 -0.594 1.00 30.24 H new HETATM 0 HG12 TDD A 5 14.896 -6.649 -2.206 1.00 30.24 H new HETATM 0 HG11 TDD A 5 15.286 -8.093 -1.242 1.00 30.24 H new HETATM 0 HA TDD A 5 17.010 -4.350 -0.157 1.00 51.21 H new HETATM 98 N TBG A 6 15.623 -3.504 1.579 1.00 2.11 N HETATM 99 CA TBG A 6 14.925 -2.939 2.720 1.00 1.40 C HETATM 100 CB TBG A 6 15.241 -3.710 4.034 1.00 53.11 C HETATM 101 CG1 TBG A 6 14.632 -2.971 5.238 1.00 61.41 C HETATM 102 CG2 TBG A 6 14.591 -5.106 3.997 1.00 43.24 C HETATM 103 CG3 TBG A 6 16.747 -3.943 4.263 1.00 13.25 C HETATM 104 C TBG A 6 15.252 -1.440 2.694 1.00 24.21 C HETATM 105 O TBG A 6 16.425 -1.058 2.796 1.00 31.05 O HETATM 0 HG33 TBG A 6 17.155 -4.526 3.437 1.00 13.25 H new HETATM 0 HG32 TBG A 6 17.260 -2.983 4.317 1.00 13.25 H new HETATM 0 HG31 TBG A 6 16.893 -4.486 5.197 1.00 13.25 H new HETATM 0 HG23 TBG A 6 13.511 -5.002 3.894 1.00 43.24 H new HETATM 0 HG22 TBG A 6 14.984 -5.668 3.149 1.00 43.24 H new HETATM 0 HG21 TBG A 6 14.818 -5.638 4.921 1.00 43.24 H new HETATM 0 HG13 TBG A 6 15.054 -1.968 5.301 1.00 61.41 H new HETATM 0 HG12 TBG A 6 13.551 -2.902 5.114 1.00 61.41 H new HETATM 0 HG11 TBG A 6 14.858 -3.518 6.153 1.00 61.41 H new HETATM 0 HA TBG A 6 13.842 -3.050 2.670 1.00 1.40 H new HETATM 117 N DAL A 7 14.219 -0.609 2.557 1.00 44.40 N HETATM 118 CA DAL A 7 14.282 0.843 2.477 1.00 72.22 C HETATM 119 CB DAL A 7 14.025 1.470 3.849 1.00 44.30 C HETATM 120 C DAL A 7 13.240 1.292 1.446 1.00 22.34 C HETATM 121 O DAL A 7 12.209 0.631 1.302 1.00 62.55 O HETATM 0 HB3 DAL A 7 13.036 1.179 4.203 1.00 44.30 H new HETATM 0 HB2 DAL A 7 14.779 1.123 4.555 1.00 44.30 H new HETATM 0 HB1 DAL A 7 14.076 2.556 3.768 1.00 44.30 H new HETATM 0 HA DAL A 7 15.274 1.171 2.166 1.00 72.22 H new HETATM 127 N TBG A 8 13.428 2.456 0.825 1.00 40.32 N HETATM 128 CA TBG A 8 12.517 2.982 -0.190 1.00 63.52 C HETATM 129 CB TBG A 8 12.509 4.542 -0.198 1.00 74.44 C HETATM 130 CG1 TBG A 8 12.433 5.117 1.236 1.00 64.05 C HETATM 131 CG2 TBG A 8 13.759 5.166 -0.837 1.00 34.21 C HETATM 132 CG3 TBG A 8 11.291 5.048 -0.993 1.00 51.24 C HETATM 133 C TBG A 8 12.957 2.331 -1.517 1.00 31.04 C HETATM 134 O TBG A 8 14.162 2.289 -1.787 1.00 2.02 O HETATM 0 HG33 TBG A 8 11.347 4.681 -2.018 1.00 51.24 H new HETATM 0 HG32 TBG A 8 10.375 4.684 -0.527 1.00 51.24 H new HETATM 0 HG31 TBG A 8 11.287 6.138 -0.998 1.00 51.24 H new HETATM 0 HG23 TBG A 8 14.645 4.850 -0.286 1.00 34.21 H new HETATM 0 HG22 TBG A 8 13.840 4.838 -1.873 1.00 34.21 H new HETATM 0 HG21 TBG A 8 13.680 6.253 -0.805 1.00 34.21 H new HETATM 0 HG13 TBG A 8 11.519 4.771 1.719 1.00 64.05 H new HETATM 0 HG12 TBG A 8 13.297 4.780 1.809 1.00 64.05 H new HETATM 0 HG11 TBG A 8 12.429 6.206 1.192 1.00 64.05 H new HETATM 0 HA TBG A 8 11.475 2.731 0.008 1.00 63.52 H new HETATM 0 H TBG A 8 13.958 3.097 1.416 1.00 40.32 H new HETATM 146 N TDD A 9 12.026 1.886 -2.363 1.00 65.14 N HETATM 147 CA TDD A 9 12.326 1.241 -3.645 1.00 60.00 C HETATM 148 CB TDD A 9 12.220 2.218 -4.855 1.00 62.23 C HETATM 149 CG1 TDD A 9 12.485 1.460 -6.168 1.00 3.33 C HETATM 150 CG2 TDD A 9 10.887 2.974 -4.981 1.00 13.44 C HETATM 151 CG3 TDD A 9 13.308 3.300 -4.752 1.00 32.23 C HETATM 152 C TDD A 9 11.492 -0.040 -3.755 1.00 61.43 C HETATM 153 O TDD A 9 10.287 0.038 -3.986 1.00 45.13 O HETATM 0 HG33 TDD A 9 13.178 3.860 -3.826 1.00 32.23 H new HETATM 0 HG32 TDD A 9 14.291 2.829 -4.756 1.00 32.23 H new HETATM 0 HG31 TDD A 9 13.228 3.979 -5.601 1.00 32.23 H new HETATM 0 HG23 TDD A 9 10.072 2.259 -5.092 1.00 13.44 H new HETATM 0 HG22 TDD A 9 10.723 3.575 -4.086 1.00 13.44 H new HETATM 0 HG21 TDD A 9 10.919 3.625 -5.854 1.00 13.44 H new HETATM 0 HG13 TDD A 9 13.485 1.028 -6.143 1.00 3.33 H new HETATM 0 HG12 TDD A 9 11.749 0.665 -6.284 1.00 3.33 H new HETATM 0 HG11 TDD A 9 12.409 2.150 -7.008 1.00 3.33 H new HETATM 0 HA TDD A 9 13.374 0.945 -3.679 1.00 60.00 H new ATOM 165 N ALA A 10 12.105 -1.221 -3.623 1.00 44.45 N ATOM 166 CA ALA A 10 11.370 -2.477 -3.731 1.00 13.40 C ATOM 167 C ALA A 10 11.856 -3.502 -2.716 1.00 55.45 C ATOM 168 O ALA A 10 13.037 -3.842 -2.698 1.00 61.23 O ATOM 169 CB ALA A 10 11.490 -3.029 -5.155 1.00 44.35 C ATOM 0 H ALA A 10 13.103 -1.329 -3.442 1.00 44.45 H new ATOM 0 HA ALA A 10 10.321 -2.276 -3.511 1.00 13.40 H new ATOM 0 HB1 ALA A 10 10.939 -3.967 -5.229 1.00 44.35 H new ATOM 0 HB2 ALA A 10 11.077 -2.308 -5.861 1.00 44.35 H new ATOM 0 HB3 ALA A 10 12.540 -3.205 -5.390 1.00 44.35 H new ATOM 175 N GLY A 11 10.907 -4.198 -2.102 1.00 61.04 N ATOM 176 CA GLY A 11 11.141 -5.222 -1.108 1.00 35.52 C ATOM 177 C GLY A 11 10.291 -4.845 0.086 1.00 50.23 C ATOM 178 O GLY A 11 9.092 -5.123 0.072 1.00 45.21 O ATOM 0 H GLY A 11 9.916 -4.054 -2.295 1.00 61.04 H new ATOM 0 HA2 GLY A 11 10.865 -6.206 -1.488 1.00 35.52 H new ATOM 0 HA3 GLY A 11 12.196 -5.269 -0.837 1.00 35.52 H new ATOM 182 N ALA A 12 10.878 -4.215 1.103 1.00 12.44 N ATOM 183 CA ALA A 12 10.122 -3.799 2.279 1.00 54.33 C ATOM 184 C ALA A 12 10.581 -2.424 2.749 1.00 43.12 C ATOM 185 O ALA A 12 11.768 -2.107 2.683 1.00 23.01 O ATOM 186 CB ALA A 12 10.256 -4.834 3.400 1.00 11.35 C ATOM 0 H ALA A 12 11.871 -3.983 1.135 1.00 12.44 H new ATOM 0 HA ALA A 12 9.069 -3.731 2.007 1.00 54.33 H new ATOM 0 HB1 ALA A 12 9.685 -4.506 4.269 1.00 11.35 H new ATOM 0 HB2 ALA A 12 9.873 -5.795 3.056 1.00 11.35 H new ATOM 0 HB3 ALA A 12 11.306 -4.939 3.674 1.00 11.35 H new HETATM 192 N TDD A 13 9.677 -1.673 3.374 1.00 51.11 N HETATM 193 CA TDD A 13 9.938 -0.341 3.906 1.00 32.31 C HETATM 194 CB TDD A 13 10.039 -0.376 5.461 1.00 70.23 C HETATM 195 CG1 TDD A 13 10.299 1.035 6.023 1.00 31.00 C HETATM 196 CG2 TDD A 13 8.814 -1.015 6.151 1.00 44.30 C HETATM 197 CG3 TDD A 13 11.260 -1.226 5.876 1.00 71.12 C HETATM 198 C TDD A 13 8.911 0.591 3.250 1.00 23.45 C HETATM 199 O TDD A 13 7.884 0.960 3.832 1.00 23.34 O HETATM 0 HG33 TDD A 13 11.143 -2.241 5.496 1.00 71.12 H new HETATM 0 HG32 TDD A 13 12.167 -0.786 5.462 1.00 71.12 H new HETATM 0 HG31 TDD A 13 11.333 -1.252 6.963 1.00 71.12 H new HETATM 0 HG23 TDD A 13 7.918 -0.449 5.898 1.00 44.30 H new HETATM 0 HG22 TDD A 13 8.701 -2.045 5.811 1.00 44.30 H new HETATM 0 HG21 TDD A 13 8.958 -1.003 7.231 1.00 44.30 H new HETATM 0 HG13 TDD A 13 11.235 1.421 5.619 1.00 31.00 H new HETATM 0 HG12 TDD A 13 9.481 1.696 5.739 1.00 31.00 H new HETATM 0 HG11 TDD A 13 10.366 0.987 7.110 1.00 31.00 H new HETATM 0 HA TDD A 13 10.915 0.069 3.650 1.00 32.31 H new ATOM 211 N ALA A 14 9.272 1.074 2.064 1.00 20.41 N ATOM 212 CA ALA A 14 8.461 1.945 1.235 1.00 30.32 C ATOM 213 C ALA A 14 8.726 1.627 -0.237 1.00 23.01 C ATOM 214 O ALA A 14 9.780 1.079 -0.571 1.00 63.44 O ATOM 215 CB ALA A 14 8.750 3.406 1.564 1.00 23.54 C ATOM 0 H ALA A 14 10.175 0.857 1.642 1.00 20.41 H new ATOM 0 HA ALA A 14 7.404 1.774 1.436 1.00 30.32 H new ATOM 0 HB1 ALA A 14 8.135 4.049 0.935 1.00 23.54 H new ATOM 0 HB2 ALA A 14 8.519 3.595 2.612 1.00 23.54 H new ATOM 0 HB3 ALA A 14 9.803 3.619 1.380 1.00 23.54 H new HETATM 221 N MND A 15 7.831 2.021 -1.134 1.00 73.12 N HETATM 222 CA MND A 15 7.968 1.791 -2.571 1.00 21.23 C HETATM 223 CB MND A 15 7.799 3.052 -3.426 1.00 61.21 C HETATM 224 CG MND A 15 6.612 3.948 -3.109 1.00 61.51 C HETATM 225 OD1 MND A 15 6.120 3.970 -1.987 1.00 35.24 O HETATM 226 ND2 MND A 15 6.568 5.083 -3.811 1.00 64.10 N HETATM 227 CE2 MND A 15 5.629 6.150 -3.506 1.00 4.25 C HETATM 228 C MND A 15 7.031 0.676 -2.971 1.00 42.13 C HETATM 229 O MND A 15 5.820 0.847 -2.976 1.00 21.35 O HETATM 0 HE23 MND A 15 4.610 5.774 -3.594 1.00 4.25 H new HETATM 0 HE22 MND A 15 5.798 6.504 -2.489 1.00 4.25 H new HETATM 0 HE21 MND A 15 5.774 6.973 -4.205 1.00 4.25 H new HETATM 0 HD2 MND A 15 7.216 5.206 -4.589 1.00 64.10 H new HETATM 0 HB3 MND A 15 8.707 3.648 -3.334 1.00 61.21 H new HETATM 0 HB2 MND A 15 7.723 2.746 -4.469 1.00 61.21 H new HETATM 0 HA MND A 15 8.996 1.489 -2.771 1.00 21.23 H new HETATM 238 N HVA A 16 7.565 -0.516 -3.218 1.00 31.24 N HETATM 239 CA HVA A 16 6.753 -1.664 -3.591 1.00 50.11 C HETATM 240 CB HVA A 16 6.687 -1.840 -5.133 1.00 11.41 C HETATM 241 CG1 HVA A 16 6.284 -0.545 -5.862 1.00 55.13 C HETATM 242 CG2 HVA A 16 8.005 -2.359 -5.714 1.00 34.20 C HETATM 243 OG3 HVA A 16 5.693 -2.782 -5.467 1.00 30.22 O HETATM 244 C HVA A 16 7.176 -2.901 -2.792 1.00 21.51 C HETATM 245 O HVA A 16 8.288 -2.964 -2.262 1.00 25.42 O HETATM 0 HOG3 HVA A 16 4.904 -2.639 -4.904 1.00 30.22 H new HETATM 0 HG23 HVA A 16 8.805 -1.654 -5.488 1.00 34.20 H new HETATM 0 HG22 HVA A 16 8.240 -3.328 -5.273 1.00 34.20 H new HETATM 0 HG21 HVA A 16 7.909 -2.466 -6.795 1.00 34.20 H new HETATM 0 HG13 HVA A 16 5.299 -0.226 -5.520 1.00 55.13 H new HETATM 0 HG12 HVA A 16 7.013 0.236 -5.646 1.00 55.13 H new HETATM 0 HG11 HVA A 16 6.254 -0.727 -6.936 1.00 55.13 H new HETATM 0 HA HVA A 16 5.714 -1.491 -3.309 1.00 50.11 H new ATOM 255 N GLY A 17 6.285 -3.888 -2.736 1.00 51.11 N ATOM 256 CA GLY A 17 6.477 -5.148 -2.023 1.00 51.54 C ATOM 257 C GLY A 17 5.752 -5.072 -0.686 1.00 64.51 C ATOM 258 O GLY A 17 4.655 -5.615 -0.548 1.00 41.14 O ATOM 0 H GLY A 17 5.379 -3.831 -3.201 1.00 51.11 H new ATOM 0 HA2 GLY A 17 6.092 -5.979 -2.614 1.00 51.54 H new ATOM 0 HA3 GLY A 17 7.539 -5.334 -1.866 1.00 51.54 H new ATOM 262 N ALA A 18 6.344 -4.407 0.303 1.00 34.30 N ATOM 263 CA ALA A 18 5.737 -4.238 1.618 1.00 74.04 C ATOM 264 C ALA A 18 6.072 -2.872 2.204 1.00 41.34 C ATOM 265 O ALA A 18 7.138 -2.301 1.941 1.00 70.45 O ATOM 266 CB ALA A 18 6.153 -5.357 2.567 1.00 63.52 C ATOM 0 H ALA A 18 7.261 -3.969 0.213 1.00 34.30 H new ATOM 0 HA ALA A 18 4.656 -4.294 1.493 1.00 74.04 H new ATOM 0 HB1 ALA A 18 5.684 -5.203 3.539 1.00 63.52 H new ATOM 0 HB2 ALA A 18 5.836 -6.317 2.159 1.00 63.52 H new ATOM 0 HB3 ALA A 18 7.237 -5.352 2.682 1.00 63.52 H new ATOM 272 N GLY A 19 5.226 -2.407 3.117 1.00 33.24 N ATOM 273 CA GLY A 19 5.357 -1.132 3.791 1.00 11.40 C ATOM 274 C GLY A 19 4.435 -0.097 3.154 1.00 30.24 C ATOM 275 O GLY A 19 3.301 -0.423 2.791 1.00 53.41 O ATOM 0 H GLY A 19 4.403 -2.931 3.415 1.00 33.24 H new ATOM 0 HA2 GLY A 19 5.113 -1.245 4.847 1.00 11.40 H new ATOM 0 HA3 GLY A 19 6.390 -0.790 3.738 1.00 11.40 H new HETATM 279 N TBG A 20 4.852 1.169 3.167 1.00 34.22 N HETATM 280 CA TBG A 20 4.072 2.273 2.609 1.00 10.31 C HETATM 281 CB TBG A 20 4.252 3.567 3.452 1.00 55.42 C HETATM 282 CG1 TBG A 20 5.708 4.055 3.560 1.00 43.44 C HETATM 283 CG2 TBG A 20 3.382 4.703 2.884 1.00 34.12 C HETATM 284 CG3 TBG A 20 3.752 3.297 4.887 1.00 41.13 C HETATM 285 C TBG A 20 4.367 2.380 1.104 1.00 53.24 C HETATM 286 O TBG A 20 5.459 2.793 0.704 1.00 64.53 O HETATM 0 HG33 TBG A 20 2.699 3.018 4.859 1.00 41.13 H new HETATM 0 HG32 TBG A 20 4.331 2.485 5.327 1.00 41.13 H new HETATM 0 HG31 TBG A 20 3.873 4.197 5.490 1.00 41.13 H new HETATM 0 HG23 TBG A 20 3.676 4.907 1.854 1.00 34.12 H new HETATM 0 HG22 TBG A 20 2.334 4.406 2.910 1.00 34.12 H new HETATM 0 HG21 TBG A 20 3.519 5.602 3.485 1.00 34.12 H new HETATM 0 HG13 TBG A 20 6.317 3.282 4.029 1.00 43.44 H new HETATM 0 HG12 TBG A 20 6.095 4.267 2.564 1.00 43.44 H new HETATM 0 HG11 TBG A 20 5.744 4.962 4.164 1.00 43.44 H new HETATM 0 HA TBG A 20 3.000 2.086 2.679 1.00 10.31 H new HETATM 0 H TBG A 20 5.415 1.315 4.005 1.00 34.22 H new HETATM 298 N MND A 21 3.387 2.029 0.269 1.00 44.54 N HETATM 299 CA MND A 21 3.475 2.048 -1.187 1.00 72.53 C HETATM 300 CB MND A 21 3.036 3.413 -1.726 1.00 12.15 C HETATM 301 CG MND A 21 3.068 3.485 -3.258 1.00 41.34 C HETATM 302 OD1 MND A 21 3.979 2.988 -3.914 1.00 53.14 O HETATM 303 ND2 MND A 21 2.072 4.130 -3.868 1.00 34.11 N HETATM 304 CE2 MND A 21 1.939 4.316 -5.302 1.00 11.32 C HETATM 305 C MND A 21 2.586 0.941 -1.766 1.00 2.31 C HETATM 306 O MND A 21 1.591 0.566 -1.140 1.00 54.24 O HETATM 0 HE23 MND A 21 2.802 4.865 -5.679 1.00 11.32 H new HETATM 0 HE22 MND A 21 1.885 3.344 -5.792 1.00 11.32 H new HETATM 0 HE21 MND A 21 1.030 4.879 -5.513 1.00 11.32 H new HETATM 0 HD2 MND A 21 1.342 4.526 -3.277 1.00 34.11 H new HETATM 0 HB3 MND A 21 2.026 3.628 -1.378 1.00 12.15 H new HETATM 0 HB2 MND A 21 3.686 4.186 -1.317 1.00 12.15 H new HETATM 0 HA MND A 21 4.508 1.874 -1.487 1.00 72.53 H new HETATM 315 N LMQ A 22 2.878 0.433 -2.962 1.00 41.21 N HETATM 316 CA LMQ A 22 2.075 -0.614 -3.589 1.00 32.30 C HETATM 317 CB LMQ A 22 2.008 -0.420 -5.116 1.00 44.41 C HETATM 318 CB2 LMQ A 22 1.197 -1.554 -5.776 1.00 21.40 C HETATM 319 CG LMQ A 22 1.498 0.992 -5.493 1.00 2.21 C HETATM 320 CD LMQ A 22 1.032 1.128 -6.937 1.00 43.13 C HETATM 321 OE1 LMQ A 22 -0.086 0.750 -7.298 1.00 31.43 O HETATM 322 NE2 LMQ A 22 1.930 1.475 -7.837 1.00 50.44 N HETATM 323 C LMQ A 22 2.638 -1.982 -3.203 1.00 63.42 C HETATM 324 O LMQ A 22 3.737 -2.366 -3.616 1.00 45.12 O HETATM 0 HE22 LMQ A 22 1.659 1.577 -8.815 1.00 50.44 H new HETATM 0 HE21 LMQ A 22 2.896 1.642 -7.556 1.00 50.44 H new HETATM 0 HB23 LMQ A 22 1.672 -2.512 -5.564 1.00 21.40 H new HETATM 0 HB22 LMQ A 22 0.183 -1.556 -5.377 1.00 21.40 H new HETATM 0 HB21 LMQ A 22 1.163 -1.397 -6.854 1.00 21.40 H new HETATM 0 HG3 LMQ A 22 0.673 1.256 -4.831 1.00 2.21 H new HETATM 0 HG2 LMQ A 22 2.295 1.713 -5.312 1.00 2.21 H new HETATM 0 HB3 LMQ A 22 3.020 -0.484 -5.515 1.00 44.41 H new HETATM 0 HA LMQ A 22 1.049 -0.553 -3.226 1.00 32.30 H new HETATM 0 H LMQ A 22 3.304 1.161 -3.535 1.00 41.21 H new HETATM 335 N DHV A 23 1.836 -2.824 -2.563 1.00 54.52 N HETATM 336 CA DHV A 23 2.230 -4.156 -2.127 1.00 73.24 C HETATM 337 CB DHV A 23 2.105 -5.165 -3.303 1.00 34.31 C HETATM 338 CG1 DHV A 23 2.422 -6.604 -2.899 1.00 1.24 C HETATM 339 CG2 DHV A 23 0.751 -5.158 -4.021 1.00 30.24 C HETATM 340 OG3 DHV A 23 3.063 -4.826 -4.276 1.00 44.33 O HETATM 341 C DHV A 23 1.394 -4.490 -0.888 1.00 2.14 C HETATM 342 O DHV A 23 0.167 -4.473 -0.969 1.00 55.42 O HETATM 0 HOG3 DHV A 23 3.646 -4.119 -3.929 1.00 44.33 H new HETATM 0 HG23 DHV A 23 -0.038 -5.406 -3.312 1.00 30.24 H new HETATM 0 HG22 DHV A 23 0.565 -4.168 -4.438 1.00 30.24 H new HETATM 0 HG21 DHV A 23 0.762 -5.894 -4.825 1.00 30.24 H new HETATM 0 HG13 DHV A 23 3.444 -6.660 -2.525 1.00 1.24 H new HETATM 0 HG12 DHV A 23 1.732 -6.923 -2.118 1.00 1.24 H new HETATM 0 HG11 DHV A 23 2.316 -7.257 -3.765 1.00 1.24 H new HETATM 0 HA DHV A 23 3.280 -4.212 -1.838 1.00 73.24 H new ATOM 352 N ALA A 24 2.005 -4.577 0.297 1.00 52.35 N ATOM 353 CA ALA A 24 1.311 -4.893 1.543 1.00 52.40 C ATOM 354 C ALA A 24 1.723 -3.987 2.705 1.00 2.11 C ATOM 355 O ALA A 24 2.891 -3.992 3.094 1.00 33.52 O ATOM 356 CB ALA A 24 1.566 -6.363 1.886 1.00 3.34 C ATOM 0 H ALA A 24 3.007 -4.428 0.417 1.00 52.35 H new ATOM 0 HA ALA A 24 0.246 -4.716 1.390 1.00 52.40 H new ATOM 0 HB1 ALA A 24 1.054 -6.614 2.815 1.00 3.34 H new ATOM 0 HB2 ALA A 24 1.189 -6.995 1.082 1.00 3.34 H new ATOM 0 HB3 ALA A 24 2.637 -6.528 2.006 1.00 3.34 H new ATOM 362 N GLY A 25 0.763 -3.297 3.331 1.00 23.25 N ATOM 363 CA GLY A 25 1.002 -2.411 4.463 1.00 74.03 C ATOM 364 C GLY A 25 -0.009 -1.280 4.425 1.00 1.35 C ATOM 365 O GLY A 25 -1.066 -1.375 5.047 1.00 4.14 O ATOM 0 H GLY A 25 -0.218 -3.343 3.056 1.00 23.25 H new ATOM 0 HA2 GLY A 25 0.915 -2.963 5.399 1.00 74.03 H new ATOM 0 HA3 GLY A 25 2.016 -2.012 4.422 1.00 74.03 H new ATOM 369 N GLY A 26 0.331 -0.212 3.710 1.00 63.42 N ATOM 370 CA GLY A 26 -0.460 0.992 3.489 1.00 22.03 C ATOM 371 C GLY A 26 -0.144 1.446 2.065 1.00 24.03 C ATOM 372 O GLY A 26 1.008 1.303 1.651 1.00 45.01 O ATOM 0 H GLY A 26 1.233 -0.163 3.236 1.00 63.42 H new ATOM 0 HA2 GLY A 26 -1.524 0.787 3.606 1.00 22.03 H new ATOM 0 HA3 GLY A 26 -0.203 1.766 4.212 1.00 22.03 H new HETATM 376 N MND A 27 -1.079 2.080 1.360 1.00 20.14 N HETATM 377 CA MND A 27 -0.887 2.534 -0.013 1.00 20.44 C HETATM 378 CB MND A 27 -1.120 4.046 -0.152 1.00 41.14 C HETATM 379 CG MND A 27 -0.927 4.454 -1.611 1.00 5.44 C HETATM 380 OD1 MND A 27 -0.170 3.804 -2.325 1.00 11.13 O HETATM 381 ND2 MND A 27 -1.507 5.563 -2.063 1.00 21.02 N HETATM 382 CE2 MND A 27 -1.229 6.129 -3.373 1.00 53.11 C HETATM 383 C MND A 27 -1.852 1.757 -0.899 1.00 11.14 C HETATM 384 O MND A 27 -3.057 1.922 -0.714 1.00 22.31 O HETATM 0 HE23 MND A 27 -0.170 6.376 -3.445 1.00 53.11 H new HETATM 0 HE22 MND A 27 -1.485 5.403 -4.145 1.00 53.11 H new HETATM 0 HE21 MND A 27 -1.823 7.032 -3.513 1.00 53.11 H new HETATM 0 HD2 MND A 27 -2.179 6.039 -1.461 1.00 21.02 H new HETATM 0 HB3 MND A 27 -2.126 4.303 0.179 1.00 41.14 H new HETATM 0 HB2 MND A 27 -0.425 4.593 0.486 1.00 41.14 H new HETATM 0 HA MND A 27 0.144 2.351 -0.316 1.00 20.44 H new ATOM 393 N ILE A 28 -1.374 0.890 -1.806 1.00 44.31 N ATOM 394 CA ILE A 28 -2.261 0.113 -2.676 1.00 31.00 C ATOM 395 C ILE A 28 -2.030 -1.370 -2.402 1.00 62.23 C ATOM 396 O ILE A 28 -0.921 -1.873 -2.617 1.00 2.21 O ATOM 397 CB ILE A 28 -2.128 0.514 -4.165 1.00 30.51 C ATOM 398 CG1 ILE A 28 -2.276 2.049 -4.317 1.00 25.10 C ATOM 399 CG2 ILE A 28 -3.162 -0.273 -4.987 1.00 40.02 C ATOM 400 CD1 ILE A 28 -2.701 2.582 -5.687 1.00 30.22 C ATOM 0 H ILE A 28 -0.380 0.712 -1.953 1.00 44.31 H new ATOM 0 HA ILE A 28 -3.302 0.339 -2.443 1.00 31.00 H new ATOM 0 HB ILE A 28 -1.139 0.260 -4.546 1.00 30.51 H new ATOM 0 HG12 ILE A 28 -3.004 2.392 -3.581 1.00 25.10 H new ATOM 0 HG13 ILE A 28 -1.321 2.507 -4.059 1.00 25.10 H new ATOM 0 HG21 ILE A 28 -3.077 0.002 -6.038 1.00 40.02 H new ATOM 0 HG22 ILE A 28 -2.978 -1.342 -4.876 1.00 40.02 H new ATOM 0 HG23 ILE A 28 -4.165 -0.038 -4.631 1.00 40.02 H new ATOM 0 HD11 ILE A 28 -2.765 3.670 -5.650 1.00 30.22 H new ATOM 0 HD12 ILE A 28 -1.966 2.287 -6.436 1.00 30.22 H new ATOM 0 HD13 ILE A 28 -3.675 2.170 -5.952 1.00 30.22 H new HETATM 412 O HTN A 29 -5.073 -4.336 -0.863 1.00 71.32 O HETATM 413 C HTN A 29 -3.921 -3.957 -0.625 1.00 1.22 C HETATM 414 CE HTN A 29 -1.733 -7.949 -3.538 1.00 72.55 C HETATM 415 N HTN A 29 -3.086 -2.112 -2.050 1.00 62.31 N HETATM 416 CA HTN A 29 -2.975 -3.537 -1.749 1.00 62.41 C HETATM 417 CB HTN A 29 -3.133 -4.423 -2.990 1.00 62.34 C HETATM 418 OG HTN A 29 -2.294 -3.982 -4.053 1.00 2.42 O HETATM 419 CG HTN A 29 -2.772 -5.885 -2.677 1.00 24.32 C HETATM 420 OD1 HTN A 29 -2.806 -6.348 -1.540 1.00 12.54 O HETATM 421 ND2 HTN A 29 -2.321 -6.619 -3.684 1.00 75.31 N HETATM 0 HD22 HTN A 29 -2.389 -6.229 -4.624 1.00 75.31 H new HETATM 0 HOG HTN A 29 -2.712 -4.201 -4.912 1.00 2.42 H new HETATM 0 HE3 HTN A 29 -0.852 -7.889 -2.900 1.00 72.55 H new HETATM 0 HE2 HTN A 29 -2.462 -8.622 -3.087 1.00 72.55 H new HETATM 0 HE1 HTN A 29 -1.446 -8.330 -4.518 1.00 72.55 H new HETATM 0 HB3 HTN A 29 -4.178 -4.352 -3.291 1.00 62.34 H new HETATM 0 HA HTN A 29 -1.957 -3.694 -1.392 1.00 62.41 H new HETATM 0 H HTN A 29 -3.741 -1.530 -1.528 1.00 62.31 H new HETATM 430 N TBG A 30 -3.385 -3.953 0.591 1.00 75.11 N HETATM 431 CA TBG A 30 -4.025 -4.311 1.843 1.00 32.25 C HETATM 432 CB TBG A 30 -3.577 -5.734 2.311 1.00 72.44 C HETATM 433 CG1 TBG A 30 -2.064 -5.985 2.142 1.00 3.24 C HETATM 434 CG2 TBG A 30 -3.977 -5.962 3.779 1.00 31.24 C HETATM 435 CG3 TBG A 30 -4.266 -6.857 1.514 1.00 61.14 C HETATM 436 C TBG A 30 -3.618 -3.174 2.783 1.00 51.20 C HETATM 437 O TBG A 30 -2.418 -2.992 3.018 1.00 3.54 O HETATM 0 HG33 TBG A 30 -5.346 -6.785 1.643 1.00 61.14 H new HETATM 0 HG32 TBG A 30 -4.019 -6.757 0.457 1.00 61.14 H new HETATM 0 HG31 TBG A 30 -3.921 -7.825 1.877 1.00 61.14 H new HETATM 0 HG23 TBG A 30 -3.496 -5.213 4.408 1.00 31.24 H new HETATM 0 HG22 TBG A 30 -5.059 -5.879 3.878 1.00 31.24 H new HETATM 0 HG21 TBG A 30 -3.659 -6.956 4.092 1.00 31.24 H new HETATM 0 HG13 TBG A 30 -1.794 -5.886 1.091 1.00 3.24 H new HETATM 0 HG12 TBG A 30 -1.506 -5.256 2.730 1.00 3.24 H new HETATM 0 HG11 TBG A 30 -1.821 -6.991 2.486 1.00 3.24 H new HETATM 0 HA TBG A 30 -5.110 -4.398 1.788 1.00 32.25 H new HETATM 449 N DHV A 31 -4.560 -2.355 3.252 1.00 31.34 N HETATM 450 CA DHV A 31 -4.276 -1.234 4.150 1.00 61.12 C HETATM 451 CB DHV A 31 -4.362 -1.710 5.625 1.00 41.43 C HETATM 452 CG1 DHV A 31 -3.984 -0.619 6.636 1.00 21.23 C HETATM 453 CG2 DHV A 31 -5.753 -2.243 5.991 1.00 30.52 C HETATM 454 OG3 DHV A 31 -3.431 -2.757 5.809 1.00 73.52 O HETATM 455 C DHV A 31 -5.177 -0.043 3.793 1.00 51.15 C HETATM 456 O DHV A 31 -6.322 -0.215 3.365 1.00 33.34 O HETATM 0 HOG3 DHV A 31 -2.532 -2.439 5.581 1.00 73.52 H new HETATM 0 HG23 DHV A 31 -6.493 -1.456 5.849 1.00 30.52 H new HETATM 0 HG22 DHV A 31 -5.998 -3.090 5.351 1.00 30.52 H new HETATM 0 HG21 DHV A 31 -5.758 -2.562 7.033 1.00 30.52 H new HETATM 0 HG13 DHV A 31 -2.959 -0.294 6.455 1.00 21.23 H new HETATM 0 HG12 DHV A 31 -4.659 0.230 6.525 1.00 21.23 H new HETATM 0 HG11 DHV A 31 -4.065 -1.017 7.648 1.00 21.23 H new HETATM 0 HA DHV A 31 -3.256 -0.872 4.023 1.00 61.12 H new ATOM 466 N GLY A 32 -4.693 1.165 4.081 1.00 12.42 N ATOM 467 CA GLY A 32 -5.384 2.412 3.815 1.00 63.54 C ATOM 468 C GLY A 32 -4.786 3.026 2.561 1.00 72.31 C ATOM 469 O GLY A 32 -3.569 3.214 2.495 1.00 2.42 O ATOM 0 H GLY A 32 -3.782 1.299 4.519 1.00 12.42 H new ATOM 0 HA2 GLY A 32 -6.451 2.234 3.680 1.00 63.54 H new ATOM 0 HA3 GLY A 32 -5.279 3.093 4.660 1.00 63.54 H new HETATM 473 N MND A 33 -5.649 3.467 1.653 1.00 23.15 N HETATM 474 CA MND A 33 -5.318 4.084 0.383 1.00 21.10 C HETATM 475 CB MND A 33 -5.480 5.609 0.463 1.00 54.31 C HETATM 476 CG MND A 33 -4.860 6.282 -0.758 1.00 31.51 C HETATM 477 OD1 MND A 33 -3.758 6.828 -0.656 1.00 72.54 O HETATM 478 ND2 MND A 33 -5.494 6.177 -1.932 1.00 11.55 N HETATM 479 CE2 MND A 33 -4.844 6.508 -3.199 1.00 72.21 C HETATM 480 C MND A 33 -6.239 3.427 -0.635 1.00 41.22 C HETATM 481 O MND A 33 -7.363 3.892 -0.854 1.00 63.00 O HETATM 0 HE23 MND A 33 -4.531 7.552 -3.186 1.00 72.21 H new HETATM 0 HE22 MND A 33 -3.971 5.870 -3.338 1.00 72.21 H new HETATM 0 HE21 MND A 33 -5.544 6.349 -4.019 1.00 72.21 H new HETATM 0 HD2 MND A 33 -6.462 5.856 -1.943 1.00 11.55 H new HETATM 0 HB3 MND A 33 -6.538 5.864 0.527 1.00 54.31 H new HETATM 0 HB2 MND A 33 -5.006 5.983 1.370 1.00 54.31 H new HETATM 0 HA MND A 33 -4.277 3.933 0.096 1.00 21.10 H new ATOM 490 N ILE A 34 -5.797 2.320 -1.232 1.00 0.24 N ATOM 491 CA ILE A 34 -6.562 1.553 -2.202 1.00 14.25 C ATOM 492 C ILE A 34 -6.321 0.065 -1.973 1.00 73.33 C ATOM 493 O ILE A 34 -5.303 -0.363 -1.430 1.00 74.31 O ATOM 494 CB ILE A 34 -6.287 2.026 -3.658 1.00 41.24 C ATOM 495 CG1 ILE A 34 -6.938 3.416 -3.838 1.00 1.14 C ATOM 496 CG2 ILE A 34 -6.753 1.061 -4.774 1.00 25.31 C ATOM 497 CD1 ILE A 34 -7.312 3.834 -5.256 1.00 61.24 C ATOM 0 H ILE A 34 -4.874 1.926 -1.047 1.00 0.24 H new ATOM 0 HA ILE A 34 -7.627 1.732 -2.055 1.00 14.25 H new ATOM 0 HB ILE A 34 -5.204 2.060 -3.776 1.00 41.24 H new ATOM 0 HG12 ILE A 34 -7.841 3.447 -3.228 1.00 1.14 H new ATOM 0 HG13 ILE A 34 -6.255 4.163 -3.435 1.00 1.14 H new ATOM 0 HG21 ILE A 34 -6.513 1.488 -5.748 1.00 25.31 H new ATOM 0 HG22 ILE A 34 -6.245 0.103 -4.662 1.00 25.31 H new ATOM 0 HG23 ILE A 34 -7.830 0.911 -4.699 1.00 25.31 H new ATOM 0 HD11 ILE A 34 -7.758 4.828 -5.236 1.00 61.24 H new ATOM 0 HD12 ILE A 34 -6.417 3.850 -5.879 1.00 61.24 H new ATOM 0 HD13 ILE A 34 -8.028 3.123 -5.668 1.00 61.24 H new HETATM 509 N MND A 35 -7.258 -0.737 -2.463 1.00 45.42 N HETATM 510 CA MND A 35 -7.222 -2.187 -2.373 1.00 33.24 C HETATM 511 CB MND A 35 -7.549 -2.762 -3.750 1.00 62.14 C HETATM 512 CG MND A 35 -7.639 -4.281 -3.709 1.00 40.03 C HETATM 513 OD1 MND A 35 -6.624 -4.962 -3.849 1.00 33.31 O HETATM 514 ND2 MND A 35 -8.828 -4.842 -3.475 1.00 54.20 N HETATM 515 CE2 MND A 35 -9.013 -6.264 -3.214 1.00 63.43 C HETATM 516 C MND A 35 -8.227 -2.606 -1.312 1.00 12.24 C HETATM 517 O MND A 35 -9.336 -2.063 -1.296 1.00 75.21 O HETATM 0 HE23 MND A 35 -8.655 -6.840 -4.067 1.00 63.43 H new HETATM 0 HE22 MND A 35 -8.451 -6.547 -2.324 1.00 63.43 H new HETATM 0 HE21 MND A 35 -10.071 -6.470 -3.055 1.00 63.43 H new HETATM 0 HD2 MND A 35 -9.653 -4.242 -3.479 1.00 54.20 H new HETATM 0 HB3 MND A 35 -8.494 -2.349 -4.104 1.00 62.14 H new HETATM 0 HB2 MND A 35 -6.782 -2.460 -4.464 1.00 62.14 H new HETATM 0 HA MND A 35 -6.241 -2.564 -2.084 1.00 33.24 H new HETATM 0 H MND A 35 -7.477 -0.286 -3.351 1.00 45.42 H new ATOM 526 N VAL A 36 -7.882 -3.566 -0.453 1.00 13.31 N ATOM 527 CA VAL A 36 -8.775 -4.022 0.604 1.00 12.44 C ATOM 528 C VAL A 36 -8.370 -3.346 1.917 1.00 30.01 C ATOM 529 O VAL A 36 -7.215 -3.421 2.343 1.00 11.43 O ATOM 530 CB VAL A 36 -8.890 -5.556 0.644 1.00 72.14 C ATOM 531 CG1 VAL A 36 -7.578 -6.267 0.964 1.00 65.52 C ATOM 532 CG2 VAL A 36 -9.946 -6.008 1.657 1.00 0.41 C ATOM 0 H VAL A 36 -6.981 -4.044 -0.473 1.00 13.31 H new ATOM 0 HA VAL A 36 -9.800 -3.712 0.402 1.00 12.44 H new ATOM 0 HB VAL A 36 -9.183 -5.838 -0.367 1.00 72.14 H new ATOM 0 HG11 VAL A 36 -7.741 -7.345 0.974 1.00 65.52 H new ATOM 0 HG12 VAL A 36 -6.836 -6.019 0.205 1.00 65.52 H new ATOM 0 HG13 VAL A 36 -7.219 -5.945 1.942 1.00 65.52 H new ATOM 0 HG21 VAL A 36 -10.003 -7.096 1.662 1.00 0.41 H new ATOM 0 HG22 VAL A 36 -9.671 -5.655 2.651 1.00 0.41 H new ATOM 0 HG23 VAL A 36 -10.916 -5.595 1.380 1.00 0.41 H new HETATM 542 O HTN A 37 -11.126 -0.668 3.805 1.00 11.23 O HETATM 543 C HTN A 37 -9.891 -0.657 3.724 1.00 14.13 C HETATM 544 CE HTN A 37 -8.677 -2.676 8.703 1.00 23.10 C HETATM 545 N HTN A 37 -9.323 -2.679 2.556 1.00 22.12 N HETATM 546 CA HTN A 37 -9.132 -1.970 3.804 1.00 43.20 C HETATM 547 CB HTN A 37 -9.647 -2.772 5.002 1.00 61.22 C HETATM 548 OG HTN A 37 -9.235 -4.136 4.956 1.00 13.34 O HETATM 549 CG HTN A 37 -9.205 -2.147 6.329 1.00 25.34 C HETATM 550 OD1 HTN A 37 -8.961 -0.950 6.460 1.00 41.40 O HETATM 551 ND2 HTN A 37 -9.036 -3.005 7.326 1.00 43.01 N HETATM 0 HD22 HTN A 37 -9.170 -3.993 7.110 1.00 43.01 H new HETATM 0 HOG HTN A 37 -9.907 -4.696 5.398 1.00 13.34 H new HETATM 0 HE3 HTN A 37 -7.713 -2.167 8.716 1.00 23.10 H new HETATM 0 HE2 HTN A 37 -9.438 -2.024 9.131 1.00 23.10 H new HETATM 0 HE1 HTN A 37 -8.611 -3.592 9.291 1.00 23.10 H new HETATM 0 HB3 HTN A 37 -10.735 -2.742 4.941 1.00 61.22 H new HETATM 0 HA HTN A 37 -8.064 -1.806 3.950 1.00 43.20 H new HETATM 0 H HTN A 37 -9.893 -2.267 1.817 1.00 22.12 H new ATOM 560 N ALA A 38 -9.194 0.448 3.481 1.00 72.55 N ATOM 561 CA ALA A 38 -9.830 1.749 3.419 1.00 43.01 C ATOM 562 C ALA A 38 -9.373 2.607 2.251 1.00 65.41 C ATOM 563 O ALA A 38 -8.276 2.435 1.730 1.00 12.34 O ATOM 564 CB ALA A 38 -9.580 2.483 4.736 1.00 53.15 C ATOM 0 H ALA A 38 -8.186 0.463 3.324 1.00 72.55 H new ATOM 0 HA ALA A 38 -10.894 1.575 3.259 1.00 43.01 H new ATOM 0 HB1 ALA A 38 -10.054 3.464 4.701 1.00 53.15 H new ATOM 0 HB2 ALA A 38 -10.000 1.906 5.560 1.00 53.15 H new ATOM 0 HB3 ALA A 38 -8.507 2.604 4.887 1.00 53.15 H new HETATM 570 N MND A 39 -10.202 3.600 1.945 1.00 13.34 N HETATM 571 CA MND A 39 -10.053 4.624 0.921 1.00 13.42 C HETATM 572 CB MND A 39 -10.524 5.930 1.591 1.00 30.41 C HETATM 573 CG MND A 39 -10.336 7.205 0.776 1.00 31.24 C HETATM 574 OD1 MND A 39 -10.375 7.214 -0.451 1.00 22.42 O HETATM 575 ND2 MND A 39 -10.222 8.337 1.483 1.00 44.13 N HETATM 576 CE2 MND A 39 -10.037 9.663 0.906 1.00 73.12 C HETATM 577 C MND A 39 -10.885 4.230 -0.299 1.00 42.14 C HETATM 578 O MND A 39 -12.061 4.588 -0.369 1.00 24.22 O HETATM 0 HE23 MND A 39 -9.116 9.681 0.323 1.00 73.12 H new HETATM 0 HE22 MND A 39 -10.881 9.899 0.258 1.00 73.12 H new HETATM 0 HE21 MND A 39 -9.975 10.402 1.705 1.00 73.12 H new HETATM 0 HD2 MND A 39 -10.268 8.266 2.499 1.00 44.13 H new HETATM 0 HB3 MND A 39 -11.582 5.830 1.833 1.00 30.41 H new HETATM 0 HB2 MND A 39 -9.991 6.044 2.535 1.00 30.41 H new HETATM 0 HA MND A 39 -9.033 4.746 0.557 1.00 13.42 H new ATOM 587 N VAL A 40 -10.351 3.433 -1.229 1.00 13.03 N ATOM 588 CA VAL A 40 -11.125 3.002 -2.405 1.00 60.41 C ATOM 589 C VAL A 40 -10.807 1.549 -2.751 1.00 32.31 C ATOM 590 O VAL A 40 -9.637 1.172 -2.815 1.00 51.35 O ATOM 591 CB VAL A 40 -10.873 3.897 -3.640 1.00 30.24 C ATOM 592 CG1 VAL A 40 -11.914 3.675 -4.749 1.00 55.31 C ATOM 593 CG2 VAL A 40 -10.799 5.398 -3.348 1.00 62.45 C ATOM 0 H VAL A 40 -9.397 3.074 -1.195 1.00 13.03 H new ATOM 0 HA VAL A 40 -12.178 3.096 -2.139 1.00 60.41 H new ATOM 0 HB VAL A 40 -9.886 3.577 -3.974 1.00 30.24 H new ATOM 0 HG11 VAL A 40 -11.691 4.328 -5.593 1.00 55.31 H new ATOM 0 HG12 VAL A 40 -11.882 2.636 -5.076 1.00 55.31 H new ATOM 0 HG13 VAL A 40 -12.908 3.904 -4.366 1.00 55.31 H new ATOM 0 HG21 VAL A 40 -10.620 5.941 -4.276 1.00 62.45 H new ATOM 0 HG22 VAL A 40 -11.740 5.730 -2.909 1.00 62.45 H new ATOM 0 HG23 VAL A 40 -9.985 5.593 -2.650 1.00 62.45 H new HETATM 603 N DSN A 41 -11.819 0.753 -3.094 1.00 63.42 N HETATM 604 CA DSN A 41 -11.628 -0.635 -3.471 1.00 31.42 C HETATM 605 C DSN A 41 -12.645 -1.513 -2.749 1.00 3.24 C HETATM 606 O DSN A 41 -13.814 -1.568 -3.134 1.00 31.40 O HETATM 607 CB DSN A 41 -11.677 -0.755 -5.006 1.00 24.44 C HETATM 608 OG DSN A 41 -10.956 -1.886 -5.476 1.00 41.45 O HETATM 0 HG DSN A 41 -11.013 -1.927 -6.453 1.00 41.45 H new HETATM 0 HB3 DSN A 41 -12.715 -0.826 -5.331 1.00 24.44 H new HETATM 0 HB2 DSN A 41 -11.264 0.149 -5.453 1.00 24.44 H new HETATM 0 HA DSN A 41 -10.647 -0.993 -3.160 1.00 31.42 H new HETATM 0 H DSN A 41 -12.554 1.006 -2.434 1.00 63.42 H new ATOM 614 N VAL A 42 -12.213 -2.146 -1.657 1.00 5.14 N ATOM 615 CA VAL A 42 -13.024 -3.051 -0.863 1.00 42.41 C ATOM 616 C VAL A 42 -12.859 -2.770 0.634 1.00 11.31 C ATOM 617 O VAL A 42 -11.771 -2.938 1.174 1.00 22.03 O ATOM 618 CB VAL A 42 -12.594 -4.495 -1.221 1.00 34.45 C ATOM 619 CG1 VAL A 42 -13.417 -5.541 -0.462 1.00 21.31 C ATOM 620 CG2 VAL A 42 -12.687 -4.823 -2.724 1.00 50.22 C ATOM 0 H VAL A 42 -11.265 -2.036 -1.297 1.00 5.14 H new ATOM 0 HA VAL A 42 -14.082 -2.910 -1.086 1.00 42.41 H new ATOM 0 HB VAL A 42 -11.546 -4.539 -0.923 1.00 34.45 H new ATOM 0 HG11 VAL A 42 -13.083 -6.540 -0.742 1.00 21.31 H new ATOM 0 HG12 VAL A 42 -13.283 -5.401 0.611 1.00 21.31 H new ATOM 0 HG13 VAL A 42 -14.471 -5.427 -0.714 1.00 21.31 H new ATOM 0 HG21 VAL A 42 -12.369 -5.852 -2.892 1.00 50.22 H new ATOM 0 HG22 VAL A 42 -13.717 -4.702 -3.060 1.00 50.22 H new ATOM 0 HG23 VAL A 42 -12.041 -4.147 -3.285 1.00 50.22 H new HETATM 630 N DSG A 43 -13.955 -2.506 1.349 1.00 44.12 N HETATM 631 CA DSG A 43 -13.951 -2.260 2.786 1.00 12.31 C HETATM 632 C DSG A 43 -14.724 -0.996 3.129 1.00 14.04 C HETATM 633 O DSG A 43 -15.960 -1.019 3.141 1.00 64.04 O HETATM 634 CB DSG A 43 -14.548 -3.471 3.519 1.00 1.24 C HETATM 635 CG DSG A 43 -14.449 -3.286 5.028 1.00 65.43 C HETATM 636 OD1 DSG A 43 -13.449 -3.659 5.634 1.00 72.42 O HETATM 637 ND2 DSG A 43 -15.458 -2.729 5.673 1.00 24.13 N HETATM 0 HD22 DSG A 43 -15.407 -2.598 6.683 1.00 24.13 H new HETATM 0 HD21 DSG A 43 -16.288 -2.430 5.161 1.00 24.13 H new HETATM 0 HB3 DSG A 43 -15.591 -3.600 3.231 1.00 1.24 H new HETATM 0 HB2 DSG A 43 -14.021 -4.378 3.223 1.00 1.24 H new HETATM 0 HA DSG A 43 -12.920 -2.116 3.110 1.00 12.31 H new HETATM 644 N M2S A 44 -14.013 0.081 3.443 1.00 53.24 N HETATM 645 CA M2S A 44 -14.577 1.372 3.810 1.00 44.33 C HETATM 646 CB M2S A 44 -14.338 1.653 5.333 1.00 32.11 C HETATM 647 CG1 M2S A 44 -13.016 1.051 5.861 1.00 42.41 C HETATM 648 CG2 M2S A 44 -14.275 3.160 5.662 1.00 43.34 C HETATM 649 CG M2S A 44 -15.556 1.040 6.065 1.00 13.01 C HETATM 650 SD M2S A 44 -15.589 1.023 7.884 1.00 24.03 S HETATM 651 OE M2S A 44 -14.779 -0.599 8.178 1.00 61.12 O HETATM 652 CE M2S A 44 -17.319 0.554 8.112 1.00 71.31 C HETATM 653 C M2S A 44 -14.026 2.424 2.850 1.00 71.21 C HETATM 654 O M2S A 44 -12.852 2.396 2.469 1.00 32.25 O HETATM 0 HG23 M2S A 44 -13.457 3.620 5.107 1.00 43.34 H new HETATM 0 HG22 M2S A 44 -15.216 3.633 5.381 1.00 43.34 H new HETATM 0 HG21 M2S A 44 -14.108 3.292 6.731 1.00 43.34 H new HETATM 0 HG13 M2S A 44 -13.028 -0.030 5.723 1.00 42.41 H new HETATM 0 HG12 M2S A 44 -12.177 1.478 5.311 1.00 42.41 H new HETATM 0 HG11 M2S A 44 -12.910 1.280 6.921 1.00 42.41 H new HETATM 0 HG3 M2S A 44 -16.444 1.574 5.727 1.00 13.01 H new HETATM 0 HG2 M2S A 44 -15.656 0.009 5.726 1.00 13.01 H new HETATM 0 HE3 M2S A 44 -17.541 0.489 9.177 1.00 71.31 H new HETATM 0 HE2 M2S A 44 -17.963 1.304 7.652 1.00 71.31 H new HETATM 0 HE1 M2S A 44 -17.498 -0.414 7.644 1.00 71.31 H new HETATM 0 HA M2S A 44 -15.661 1.394 3.700 1.00 44.33 H new HETATM 668 N DSG A 45 -14.849 3.424 2.548 1.00 43.35 N HETATM 669 CA DSG A 45 -14.504 4.514 1.659 1.00 31.25 C HETATM 670 C DSG A 45 -15.405 4.461 0.431 1.00 3.10 C HETATM 671 O DSG A 45 -16.617 4.651 0.565 1.00 62.33 O HETATM 672 CB DSG A 45 -14.553 5.878 2.371 1.00 71.41 C HETATM 673 CG DSG A 45 -15.940 6.251 2.882 1.00 23.23 C HETATM 674 OD1 DSG A 45 -16.431 5.649 3.835 1.00 44.42 O HETATM 675 ND2 DSG A 45 -16.492 7.374 2.458 1.00 45.31 N HETATM 0 HD22 DSG A 45 -17.419 7.643 2.787 1.00 45.31 H new HETATM 0 HD21 DSG A 45 -15.991 7.972 1.801 1.00 45.31 H new HETATM 0 HB3 DSG A 45 -13.857 5.866 3.210 1.00 71.41 H new HETATM 0 HB2 DSG A 45 -14.209 6.650 1.683 1.00 71.41 H new HETATM 0 HA DSG A 45 -13.470 4.396 1.334 1.00 31.25 H new ATOM 682 N GLN A 46 -14.831 4.227 -0.756 1.00 24.41 N ATOM 683 CA GLN A 46 -15.586 4.179 -1.999 1.00 72.40 C ATOM 684 C GLN A 46 -15.410 2.846 -2.722 1.00 52.43 C ATOM 685 O GLN A 46 -14.335 2.246 -2.729 1.00 24.21 O ATOM 686 CB GLN A 46 -15.185 5.363 -2.893 1.00 11.15 C ATOM 687 CG GLN A 46 -15.486 6.735 -2.263 1.00 62.41 C ATOM 688 CD GLN A 46 -14.254 7.558 -1.873 1.00 62.31 C ATOM 689 OE1 GLN A 46 -14.260 8.778 -2.025 1.00 21.20 O ATOM 690 NE2 GLN A 46 -13.270 7.007 -1.181 1.00 3.51 N ATOM 0 H GLN A 46 -13.831 4.067 -0.874 1.00 24.41 H new ATOM 0 HA GLN A 46 -16.646 4.262 -1.761 1.00 72.40 H new ATOM 0 HB2 GLN A 46 -14.119 5.298 -3.112 1.00 11.15 H new ATOM 0 HB3 GLN A 46 -15.712 5.285 -3.844 1.00 11.15 H new ATOM 0 HG2 GLN A 46 -16.084 7.316 -2.965 1.00 62.41 H new ATOM 0 HG3 GLN A 46 -16.098 6.582 -1.374 1.00 62.41 H new ATOM 0 HE21 GLN A 46 -13.247 5.997 -1.043 1.00 3.51 H new ATOM 0 HE22 GLN A 46 -12.535 7.593 -0.785 1.00 3.51 H new HETATM 699 N 2TL A 47 -16.513 2.393 -3.305 1.00 4.50 N HETATM 700 CA 2TL A 47 -16.649 1.177 -4.077 1.00 35.42 C HETATM 701 CB 2TL A 47 -17.548 1.530 -5.286 1.00 53.10 C HETATM 702 OG1 2TL A 47 -18.598 2.428 -4.930 1.00 41.13 O HETATM 703 CG2 2TL A 47 -18.191 0.354 -6.014 1.00 44.10 C HETATM 704 C 2TL A 47 -17.256 0.114 -3.164 1.00 73.44 C HETATM 705 O 2TL A 47 -18.317 0.342 -2.577 1.00 20.50 O HETATM 0 HG23 2TL A 47 -17.413 -0.304 -6.401 1.00 44.10 H new HETATM 0 HG22 2TL A 47 -18.824 -0.201 -5.321 1.00 44.10 H new HETATM 0 HG21 2TL A 47 -18.796 0.725 -6.841 1.00 44.10 H new HETATM 0 HG1 2TL A 47 -19.141 2.626 -5.721 1.00 41.13 H new HETATM 0 HB 2TL A 47 -16.834 1.988 -5.971 1.00 53.10 H new HETATM 0 HA 2TL A 47 -15.705 0.780 -4.451 1.00 35.42 H new HETATM 0 H 2TL A 47 -16.975 3.248 -3.614 1.00 4.50 H new ATOM 713 N THR A 48 -16.686 -1.086 -3.117 1.00 20.34 N ATOM 714 CA THR A 48 -17.216 -2.151 -2.275 1.00 23.41 C ATOM 715 C THR A 48 -17.000 -1.788 -0.805 1.00 23.05 C ATOM 716 O THR A 48 -15.873 -1.459 -0.434 1.00 3.31 O ATOM 717 CB THR A 48 -16.580 -3.480 -2.696 1.00 71.55 C ATOM 718 OG1 THR A 48 -16.815 -3.705 -4.074 1.00 22.01 O ATOM 719 CG2 THR A 48 -17.140 -4.681 -1.939 1.00 31.12 C ATOM 720 OXT THR A 48 -17.962 -1.820 -0.048 1.00 33.32 O ATOM 0 H THR A 48 -15.857 -1.345 -3.652 1.00 20.34 H new ATOM 0 HA THR A 48 -18.292 -2.269 -2.402 1.00 23.41 H new ATOM 0 HB THR A 48 -15.518 -3.392 -2.469 1.00 71.55 H new ATOM 0 HG1 THR A 48 -16.406 -4.555 -4.341 1.00 22.01 H new ATOM 0 HG21 THR A 48 -16.648 -5.590 -2.284 1.00 31.12 H new ATOM 0 HG22 THR A 48 -16.961 -4.554 -0.871 1.00 31.12 H new ATOM 0 HG23 THR A 48 -18.212 -4.758 -2.120 1.00 31.12 H new TER 728 THR A 48