USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 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 4 TBG H : 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 20 TBG H : 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 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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc= -0.0342 USER MOD Single : A 23 DHV OG3 : rot 180:sc= 0 USER MOD Single : A 29 HTN OG : rot -150:sc= 0.0495 USER MOD Single : A 31 DHV OG3 : rot 55:sc= 1.01 USER MOD Single : A 37 HTN OG : rot 117:sc= 0.0341 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= -0.0597 X(o=-0.06,f=-0.42) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.590 5.296 3.595 1.00 14.41 C HETATM 2 O1 MHE A 0 17.246 5.835 2.536 1.00 32.22 O HETATM 3 C2 MHE A 0 18.398 6.013 4.525 1.00 73.23 C HETATM 4 O2 MHE A 0 19.472 6.520 4.167 1.00 44.43 O HETATM 5 C3 MHE A 0 18.003 5.976 5.998 1.00 1.34 C HETATM 6 C4 MHE A 0 19.249 5.806 6.879 1.00 73.54 C HETATM 7 C5 MHE A 0 18.989 5.777 8.393 1.00 0.02 C HETATM 8 C6 MHE A 0 20.369 5.713 9.055 1.00 23.14 C HETATM 9 C7 MHE A 0 18.186 4.545 8.820 1.00 12.11 C HETATM 10 C8 MHE A 0 18.258 7.043 8.854 1.00 14.14 C HETATM 0 H8B MHE A 0 18.865 7.918 8.622 1.00 14.14 H new HETATM 0 H8A MHE A 0 17.301 7.118 8.338 1.00 14.14 H new HETATM 0 H8 MHE A 0 18.088 6.994 9.930 1.00 14.14 H new HETATM 0 H7B MHE A 0 17.222 4.545 8.312 1.00 12.11 H new HETATM 0 H7A MHE A 0 18.736 3.642 8.554 1.00 12.11 H new HETATM 0 H7 MHE A 0 18.028 4.570 9.898 1.00 12.11 H new HETATM 0 H6B MHE A 0 20.889 4.813 8.727 1.00 23.14 H new HETATM 0 H6A MHE A 0 20.950 6.591 8.771 1.00 23.14 H new HETATM 0 H6 MHE A 0 20.252 5.690 10.138 1.00 23.14 H new HETATM 0 H4A MHE A 0 19.749 4.880 6.596 1.00 73.54 H new HETATM 0 H4 MHE A 0 19.940 6.621 6.662 1.00 73.54 H new HETATM 0 H3A MHE A 0 17.483 6.896 6.265 1.00 1.34 H new HETATM 0 H3 MHE A 0 17.309 5.154 6.175 1.00 1.34 H new ATOM 24 N GLY A 1 18.130 4.064 3.727 1.00 3.43 N ATOM 25 CA GLY A 1 18.634 3.264 2.611 1.00 75.52 C ATOM 26 C GLY A 1 17.728 3.293 1.404 1.00 11.55 C ATOM 27 O GLY A 1 16.510 3.200 1.510 1.00 53.01 O ATOM 0 H1 GLY A 1 18.794 4.004 4.525 1.00 3.43 H new ATOM 0 HA2 GLY A 1 19.620 3.630 2.326 1.00 75.52 H new ATOM 0 HA3 GLY A 1 18.759 2.232 2.939 1.00 75.52 H new HETATM 31 N I2M A 2 18.392 3.288 0.266 1.00 73.23 N HETATM 32 CA I2M A 2 17.809 3.362 -1.065 1.00 34.24 C HETATM 33 CB I2M A 2 18.290 4.710 -1.711 1.00 14.33 C HETATM 34 CG3 I2M A 2 17.863 5.942 -0.881 1.00 15.11 C HETATM 35 CG2 I2M A 2 19.834 4.812 -1.769 1.00 63.11 C HETATM 36 CG1 I2M A 2 17.785 4.900 -3.161 1.00 41.31 C HETATM 37 CD1 I2M A 2 16.265 4.936 -3.326 1.00 70.24 C HETATM 38 C I2M A 2 18.198 2.115 -1.869 1.00 32.33 C HETATM 39 O I2M A 2 19.328 1.637 -1.725 1.00 31.23 O HETATM 0 HG33 I2M A 2 16.776 5.972 -0.807 1.00 15.11 H new HETATM 0 HG32 I2M A 2 18.293 5.874 0.118 1.00 15.11 H new HETATM 0 HG31 I2M A 2 18.219 6.850 -1.368 1.00 15.11 H new HETATM 0 HG23 I2M A 2 20.240 4.757 -0.759 1.00 63.11 H new HETATM 0 HG22 I2M A 2 20.231 3.990 -2.365 1.00 63.11 H new HETATM 0 HG21 I2M A 2 20.119 5.761 -2.223 1.00 63.11 H new HETATM 0 HG13 I2M A 2 18.198 5.829 -3.553 1.00 41.31 H new HETATM 0 HG12 I2M A 2 18.181 4.091 -3.775 1.00 41.31 H new HETATM 0 HD13 I2M A 2 15.838 3.998 -2.971 1.00 70.24 H new HETATM 0 HD12 I2M A 2 15.856 5.763 -2.746 1.00 70.24 H new HETATM 0 HD11 I2M A 2 16.016 5.073 -4.378 1.00 70.24 H new HETATM 0 HA I2M A 2 16.719 3.368 -1.041 1.00 34.24 H new ATOM 53 N GLY A 3 17.336 1.646 -2.777 1.00 10.43 N ATOM 54 CA GLY A 3 17.609 0.490 -3.623 1.00 0.34 C ATOM 55 C GLY A 3 16.587 -0.625 -3.463 1.00 24.35 C ATOM 56 O GLY A 3 15.388 -0.394 -3.300 1.00 20.35 O ATOM 0 H GLY A 3 16.421 2.066 -2.943 1.00 10.43 H new ATOM 0 HA2 GLY A 3 17.630 0.808 -4.665 1.00 0.34 H new ATOM 0 HA3 GLY A 3 18.600 0.102 -3.388 1.00 0.34 H new HETATM 60 N TBG A 4 17.056 -1.857 -3.616 1.00 72.23 N HETATM 61 CA TBG A 4 16.234 -3.052 -3.514 1.00 2.41 C HETATM 62 CB TBG A 4 16.248 -3.805 -4.874 1.00 34.25 C HETATM 63 CG1 TBG A 4 15.726 -2.869 -5.980 1.00 54.42 C HETATM 64 CG2 TBG A 4 17.660 -4.276 -5.271 1.00 14.03 C HETATM 65 CG3 TBG A 4 15.313 -5.024 -4.865 1.00 61.04 C HETATM 66 C TBG A 4 16.722 -3.829 -2.290 1.00 21.42 C HETATM 67 O TBG A 4 17.930 -3.873 -2.026 1.00 43.03 O HETATM 0 HG33 TBG A 4 15.629 -5.719 -4.087 1.00 61.04 H new HETATM 0 HG32 TBG A 4 14.292 -4.698 -4.667 1.00 61.04 H new HETATM 0 HG31 TBG A 4 15.353 -5.521 -5.834 1.00 61.04 H new HETATM 0 HG23 TBG A 4 18.320 -3.413 -5.358 1.00 14.03 H new HETATM 0 HG22 TBG A 4 18.046 -4.953 -4.508 1.00 14.03 H new HETATM 0 HG21 TBG A 4 17.614 -4.796 -6.228 1.00 14.03 H new HETATM 0 HG13 TBG A 4 14.707 -2.560 -5.745 1.00 54.42 H new HETATM 0 HG12 TBG A 4 16.366 -1.989 -6.044 1.00 54.42 H new HETATM 0 HG11 TBG A 4 15.735 -3.394 -6.935 1.00 54.42 H new HETATM 0 HA TBG A 4 15.177 -2.850 -3.343 1.00 2.41 H new HETATM 79 N TDD A 5 15.796 -4.463 -1.574 1.00 5.31 N HETATM 80 CA TDD A 5 16.027 -5.249 -0.376 1.00 74.23 C HETATM 81 CB TDD A 5 15.900 -6.769 -0.678 1.00 74.41 C HETATM 82 CG1 TDD A 5 17.038 -7.191 -1.632 1.00 72.01 C HETATM 83 CG2 TDD A 5 16.074 -7.586 0.612 1.00 3.40 C HETATM 84 CG3 TDD A 5 14.569 -7.185 -1.337 1.00 62.13 C HETATM 85 C TDD A 5 15.091 -4.655 0.687 1.00 51.15 C HETATM 86 O TDD A 5 13.875 -4.832 0.638 1.00 13.51 O HETATM 0 HG33 TDD A 5 13.740 -6.924 -0.679 1.00 62.13 H new HETATM 0 HG32 TDD A 5 14.455 -6.664 -2.288 1.00 62.13 H new HETATM 0 HG31 TDD A 5 14.570 -8.261 -1.511 1.00 62.13 H new HETATM 0 HG23 TDD A 5 17.058 -7.389 1.037 1.00 3.40 H new HETATM 0 HG22 TDD A 5 15.305 -7.301 1.330 1.00 3.40 H new HETATM 0 HG21 TDD A 5 15.983 -8.648 0.385 1.00 3.40 H new HETATM 0 HG13 TDD A 5 16.963 -6.625 -2.561 1.00 72.01 H new HETATM 0 HG12 TDD A 5 18.000 -6.990 -1.162 1.00 72.01 H new HETATM 0 HG11 TDD A 5 16.955 -8.256 -1.848 1.00 72.01 H new HETATM 0 HA TDD A 5 17.043 -5.190 0.015 1.00 74.23 H new HETATM 98 N TBG A 6 15.671 -3.931 1.645 1.00 30.24 N HETATM 99 CA TBG A 6 14.936 -3.267 2.711 1.00 22.24 C HETATM 100 CB TBG A 6 15.070 -3.979 4.091 1.00 51.12 C HETATM 101 CG1 TBG A 6 14.037 -3.400 5.072 1.00 32.23 C HETATM 102 CG2 TBG A 6 14.769 -5.486 3.951 1.00 30.05 C HETATM 103 CG3 TBG A 6 16.456 -3.838 4.742 1.00 3.53 C HETATM 104 C TBG A 6 15.369 -1.799 2.630 1.00 64.43 C HETATM 105 O TBG A 6 16.577 -1.514 2.611 1.00 72.00 O HETATM 0 HG33 TBG A 6 17.212 -4.269 4.086 1.00 3.53 H new HETATM 0 HG32 TBG A 6 16.676 -2.783 4.905 1.00 3.53 H new HETATM 0 HG31 TBG A 6 16.464 -4.362 5.698 1.00 3.53 H new HETATM 0 HG23 TBG A 6 13.753 -5.621 3.580 1.00 30.05 H new HETATM 0 HG22 TBG A 6 15.474 -5.934 3.251 1.00 30.05 H new HETATM 0 HG21 TBG A 6 14.867 -5.968 4.923 1.00 30.05 H new HETATM 0 HG13 TBG A 6 14.213 -2.332 5.197 1.00 32.23 H new HETATM 0 HG12 TBG A 6 13.033 -3.559 4.679 1.00 32.23 H new HETATM 0 HG11 TBG A 6 14.132 -3.899 6.037 1.00 32.23 H new HETATM 0 HA TBG A 6 13.854 -3.322 2.587 1.00 22.24 H new HETATM 117 N DAL A 7 14.418 -0.874 2.557 1.00 1.41 N HETATM 118 CA DAL A 7 14.643 0.561 2.451 1.00 43.14 C HETATM 119 CB DAL A 7 14.548 1.213 3.831 1.00 72.53 C HETATM 120 C DAL A 7 13.598 1.145 1.504 1.00 2.12 C HETATM 121 O DAL A 7 12.461 0.659 1.483 1.00 54.23 O HETATM 0 HB3 DAL A 7 13.557 1.037 4.249 1.00 72.53 H new HETATM 0 HB2 DAL A 7 15.301 0.781 4.490 1.00 72.53 H new HETATM 0 HB1 DAL A 7 14.718 2.286 3.739 1.00 72.53 H new HETATM 0 HA DAL A 7 15.641 0.756 2.058 1.00 43.14 H new HETATM 127 N TBG A 8 13.905 2.284 0.882 1.00 5.35 N HETATM 128 CA TBG A 8 13.002 2.925 -0.048 1.00 20.43 C HETATM 129 CB TBG A 8 12.991 4.471 0.119 1.00 70.04 C HETATM 130 CG1 TBG A 8 14.271 5.160 -0.347 1.00 31.31 C HETATM 131 CG2 TBG A 8 11.835 5.098 -0.674 1.00 14.13 C HETATM 132 CG3 TBG A 8 12.786 4.832 1.605 1.00 2.14 C HETATM 133 C TBG A 8 13.382 2.340 -1.413 1.00 65.01 C HETATM 134 O TBG A 8 14.571 2.254 -1.745 1.00 42.11 O HETATM 0 HG33 TBG A 8 11.836 4.425 1.951 1.00 2.14 H new HETATM 0 HG32 TBG A 8 13.598 4.411 2.197 1.00 2.14 H new HETATM 0 HG31 TBG A 8 12.779 5.916 1.718 1.00 2.14 H new HETATM 0 HG23 TBG A 8 11.948 4.860 -1.732 1.00 14.13 H new HETATM 0 HG22 TBG A 8 10.887 4.699 -0.312 1.00 14.13 H new HETATM 0 HG21 TBG A 8 11.848 6.180 -0.542 1.00 14.13 H new HETATM 0 HG13 TBG A 8 15.117 4.783 0.227 1.00 31.31 H new HETATM 0 HG12 TBG A 8 14.430 4.954 -1.405 1.00 31.31 H new HETATM 0 HG11 TBG A 8 14.181 6.236 -0.196 1.00 31.31 H new HETATM 0 HA TBG A 8 11.946 2.718 0.123 1.00 20.43 H new HETATM 0 H TBG A 8 14.441 2.847 1.543 1.00 5.35 H new HETATM 146 N TDD A 9 12.393 1.876 -2.171 1.00 52.35 N HETATM 147 CA TDD A 9 12.577 1.272 -3.478 1.00 53.02 C HETATM 148 CB TDD A 9 12.318 2.280 -4.634 1.00 4.14 C HETATM 149 CG1 TDD A 9 12.425 1.557 -5.987 1.00 21.03 C HETATM 150 CG2 TDD A 9 10.955 2.988 -4.568 1.00 51.11 C HETATM 151 CG3 TDD A 9 13.402 3.376 -4.624 1.00 54.33 C HETATM 152 C TDD A 9 11.740 -0.011 -3.522 1.00 41.44 C HETATM 153 O TDD A 9 10.512 0.065 -3.458 1.00 72.31 O HETATM 0 HG33 TDD A 9 13.375 3.906 -3.672 1.00 54.33 H new HETATM 0 HG32 TDD A 9 14.383 2.919 -4.758 1.00 54.33 H new HETATM 0 HG31 TDD A 9 13.216 4.079 -5.436 1.00 54.33 H new HETATM 0 HG23 TDD A 9 10.157 2.246 -4.610 1.00 51.11 H new HETATM 0 HG22 TDD A 9 10.881 3.549 -3.636 1.00 51.11 H new HETATM 0 HG21 TDD A 9 10.859 3.672 -5.411 1.00 51.11 H new HETATM 0 HG13 TDD A 9 13.423 1.133 -6.095 1.00 21.03 H new HETATM 0 HG12 TDD A 9 11.685 0.758 -6.032 1.00 21.03 H new HETATM 0 HG11 TDD A 9 12.243 2.267 -6.794 1.00 21.03 H new HETATM 0 HA TDD A 9 13.618 0.991 -3.637 1.00 53.02 H new ATOM 165 N ALA A 10 12.379 -1.187 -3.594 1.00 74.22 N ATOM 166 CA ALA A 10 11.625 -2.443 -3.673 1.00 62.44 C ATOM 167 C ALA A 10 12.032 -3.510 -2.667 1.00 4.15 C ATOM 168 O ALA A 10 13.204 -3.879 -2.592 1.00 3.41 O ATOM 169 CB ALA A 10 11.745 -3.004 -5.097 1.00 11.44 C ATOM 0 H ALA A 10 13.393 -1.294 -3.599 1.00 74.22 H new ATOM 0 HA ALA A 10 10.596 -2.191 -3.418 1.00 62.44 H new ATOM 0 HB1 ALA A 10 11.188 -3.938 -5.168 1.00 11.44 H new ATOM 0 HB2 ALA A 10 11.338 -2.284 -5.807 1.00 11.44 H new ATOM 0 HB3 ALA A 10 12.794 -3.188 -5.328 1.00 11.44 H new ATOM 175 N GLY A 11 11.024 -4.234 -2.180 1.00 13.02 N ATOM 176 CA GLY A 11 11.166 -5.316 -1.226 1.00 12.33 C ATOM 177 C GLY A 11 10.336 -4.987 -0.002 1.00 54.25 C ATOM 178 O GLY A 11 9.166 -5.378 0.058 1.00 20.03 O ATOM 0 H GLY A 11 10.055 -4.071 -2.453 1.00 13.02 H new ATOM 0 HA2 GLY A 11 10.835 -6.256 -1.667 1.00 12.33 H new ATOM 0 HA3 GLY A 11 12.213 -5.444 -0.951 1.00 12.33 H new ATOM 182 N ALA A 12 10.921 -4.292 0.971 1.00 13.31 N ATOM 183 CA ALA A 12 10.223 -3.907 2.190 1.00 3.31 C ATOM 184 C ALA A 12 10.682 -2.529 2.667 1.00 33.50 C ATOM 185 O ALA A 12 11.880 -2.277 2.786 1.00 52.13 O ATOM 186 CB ALA A 12 10.450 -4.963 3.278 1.00 25.31 C ATOM 0 H ALA A 12 11.892 -3.981 0.934 1.00 13.31 H new ATOM 0 HA ALA A 12 9.156 -3.847 1.977 1.00 3.31 H new ATOM 0 HB1 ALA A 12 9.925 -4.668 4.187 1.00 25.31 H new ATOM 0 HB2 ALA A 12 10.070 -5.926 2.936 1.00 25.31 H new ATOM 0 HB3 ALA A 12 11.517 -5.047 3.486 1.00 25.31 H new HETATM 192 N TDD A 13 9.747 -1.725 3.165 1.00 25.05 N HETATM 193 CA TDD A 13 10.008 -0.387 3.674 1.00 3.20 C HETATM 194 CB TDD A 13 10.022 -0.376 5.233 1.00 33.24 C HETATM 195 CG1 TDD A 13 11.220 -1.204 5.746 1.00 23.31 C HETATM 196 CG2 TDD A 13 10.232 1.054 5.757 1.00 63.23 C HETATM 197 CG3 TDD A 13 8.763 -0.981 5.896 1.00 41.03 C HETATM 198 C TDD A 13 9.015 0.539 2.967 1.00 72.13 C HETATM 199 O TDD A 13 7.875 0.692 3.408 1.00 54.03 O HETATM 0 HG33 TDD A 13 7.882 -0.418 5.586 1.00 41.03 H new HETATM 0 HG32 TDD A 13 8.655 -2.022 5.590 1.00 41.03 H new HETATM 0 HG31 TDD A 13 8.863 -0.930 6.980 1.00 41.03 H new HETATM 0 HG23 TDD A 13 11.184 1.440 5.391 1.00 63.23 H new HETATM 0 HG22 TDD A 13 9.422 1.693 5.405 1.00 63.23 H new HETATM 0 HG21 TDD A 13 10.239 1.045 6.847 1.00 63.23 H new HETATM 0 HG13 TDD A 13 11.131 -2.231 5.392 1.00 23.31 H new HETATM 0 HG12 TDD A 13 12.148 -0.771 5.373 1.00 23.31 H new HETATM 0 HG11 TDD A 13 11.228 -1.195 6.836 1.00 23.31 H new HETATM 0 HA TDD A 13 11.006 -0.012 3.445 1.00 3.20 H new ATOM 211 N ALA A 14 9.452 1.206 1.897 1.00 5.53 N ATOM 212 CA ALA A 14 8.574 2.090 1.154 1.00 12.34 C ATOM 213 C ALA A 14 8.883 2.078 -0.336 1.00 42.14 C ATOM 214 O ALA A 14 9.969 2.460 -0.756 1.00 12.55 O ATOM 215 CB ALA A 14 8.658 3.511 1.709 1.00 60.02 C ATOM 0 H ALA A 14 10.403 1.147 1.533 1.00 5.53 H new ATOM 0 HA ALA A 14 7.556 1.721 1.276 1.00 12.34 H new ATOM 0 HB1 ALA A 14 7.994 4.163 1.142 1.00 60.02 H new ATOM 0 HB2 ALA A 14 8.358 3.511 2.757 1.00 60.02 H new ATOM 0 HB3 ALA A 14 9.682 3.874 1.625 1.00 60.02 H new HETATM 221 N MND A 15 7.853 1.919 -1.149 1.00 22.43 N HETATM 222 CA MND A 15 7.920 1.900 -2.595 1.00 20.35 C HETATM 223 CB MND A 15 7.731 3.291 -3.223 1.00 53.41 C HETATM 224 CG MND A 15 6.620 4.254 -2.772 1.00 42.13 C HETATM 225 OD1 MND A 15 6.460 5.277 -3.439 1.00 23.44 O HETATM 226 ND2 MND A 15 6.326 4.307 -1.463 1.00 61.11 N HETATM 227 CE2 MND A 15 5.557 5.360 -0.801 1.00 24.01 C HETATM 228 C MND A 15 7.043 0.790 -3.146 1.00 74.52 C HETATM 229 O MND A 15 5.901 1.000 -3.555 1.00 73.23 O HETATM 0 HE23 MND A 15 6.060 6.317 -0.936 1.00 24.01 H new HETATM 0 HE22 MND A 15 4.559 5.410 -1.236 1.00 24.01 H new HETATM 0 HE21 MND A 15 5.478 5.138 0.263 1.00 24.01 H new HETATM 0 HD2 MND A 15 6.670 3.545 -0.878 1.00 61.11 H new HETATM 0 HB3 MND A 15 8.675 3.822 -3.097 1.00 53.41 H new HETATM 0 HB2 MND A 15 7.594 3.135 -4.293 1.00 53.41 H new HETATM 0 HA MND A 15 8.934 1.647 -2.904 1.00 20.35 H new HETATM 238 N HVA A 16 7.588 -0.425 -3.178 1.00 24.31 N HETATM 239 CA HVA A 16 6.890 -1.610 -3.660 1.00 54.41 C HETATM 240 CB HVA A 16 7.152 -1.799 -5.179 1.00 15.32 C HETATM 241 CG1 HVA A 16 8.620 -2.017 -5.535 1.00 52.13 C HETATM 242 CG2 HVA A 16 6.387 -2.985 -5.787 1.00 1.31 C HETATM 243 OG3 HVA A 16 6.769 -0.629 -5.869 1.00 31.43 O HETATM 244 C HVA A 16 7.241 -2.830 -2.794 1.00 0.02 C HETATM 245 O HVA A 16 8.338 -2.909 -2.225 1.00 73.20 O HETATM 0 HOG3 HVA A 16 6.935 -0.746 -6.828 1.00 31.43 H new HETATM 0 HG23 HVA A 16 6.686 -3.906 -5.286 1.00 1.31 H new HETATM 0 HG22 HVA A 16 5.316 -2.832 -5.656 1.00 1.31 H new HETATM 0 HG21 HVA A 16 6.616 -3.059 -6.850 1.00 1.31 H new HETATM 0 HG13 HVA A 16 9.204 -1.155 -5.214 1.00 52.13 H new HETATM 0 HG12 HVA A 16 8.987 -2.912 -5.032 1.00 52.13 H new HETATM 0 HG11 HVA A 16 8.718 -2.140 -6.614 1.00 52.13 H new HETATM 0 HA HVA A 16 5.812 -1.484 -3.557 1.00 54.41 H new ATOM 255 N GLY A 17 6.332 -3.805 -2.754 1.00 61.51 N ATOM 256 CA GLY A 17 6.456 -5.054 -2.024 1.00 72.21 C ATOM 257 C GLY A 17 5.688 -4.991 -0.717 1.00 72.34 C ATOM 258 O GLY A 17 4.510 -5.354 -0.681 1.00 4.43 O ATOM 0 H GLY A 17 5.447 -3.735 -3.257 1.00 61.51 H new ATOM 0 HA2 GLY A 17 6.080 -5.876 -2.633 1.00 72.21 H new ATOM 0 HA3 GLY A 17 7.507 -5.261 -1.824 1.00 72.21 H new ATOM 262 N ALA A 18 6.351 -4.575 0.357 1.00 41.13 N ATOM 263 CA ALA A 18 5.751 -4.456 1.673 1.00 1.24 C ATOM 264 C ALA A 18 6.097 -3.104 2.286 1.00 3.40 C ATOM 265 O ALA A 18 7.193 -2.578 2.072 1.00 41.24 O ATOM 266 CB ALA A 18 6.228 -5.613 2.561 1.00 54.50 C ATOM 0 H ALA A 18 7.335 -4.308 0.333 1.00 41.13 H new ATOM 0 HA ALA A 18 4.666 -4.514 1.589 1.00 1.24 H new ATOM 0 HB1 ALA A 18 5.777 -5.523 3.549 1.00 54.50 H new ATOM 0 HB2 ALA A 18 5.933 -6.562 2.112 1.00 54.50 H new ATOM 0 HB3 ALA A 18 7.314 -5.577 2.653 1.00 54.50 H new ATOM 272 N GLY A 19 5.278 -2.679 3.244 1.00 34.50 N ATOM 273 CA GLY A 19 5.427 -1.421 3.953 1.00 23.15 C ATOM 274 C GLY A 19 4.459 -0.430 3.330 1.00 42.23 C ATOM 275 O GLY A 19 3.253 -0.646 3.455 1.00 44.53 O ATOM 0 H GLY A 19 4.470 -3.219 3.554 1.00 34.50 H new ATOM 0 HA2 GLY A 19 5.213 -1.551 5.014 1.00 23.15 H new ATOM 0 HA3 GLY A 19 6.451 -1.057 3.877 1.00 23.15 H new HETATM 279 N TBG A 20 4.928 0.644 2.697 1.00 71.15 N HETATM 280 CA TBG A 20 4.030 1.614 2.069 1.00 70.50 C HETATM 281 CB TBG A 20 4.022 2.978 2.809 1.00 35.45 C HETATM 282 CG1 TBG A 20 5.387 3.678 2.760 1.00 53.14 C HETATM 283 CG2 TBG A 20 2.945 3.901 2.213 1.00 51.21 C HETATM 284 CG3 TBG A 20 3.647 2.776 4.291 1.00 53.54 C HETATM 285 C TBG A 20 4.325 1.649 0.569 1.00 23.12 C HETATM 286 O TBG A 20 5.444 1.368 0.137 1.00 1.43 O HETATM 0 HG33 TBG A 20 2.656 2.328 4.358 1.00 53.54 H new HETATM 0 HG32 TBG A 20 4.375 2.117 4.764 1.00 53.54 H new HETATM 0 HG31 TBG A 20 3.645 3.740 4.800 1.00 53.54 H new HETATM 0 HG23 TBG A 20 3.155 4.070 1.157 1.00 51.21 H new HETATM 0 HG22 TBG A 20 1.966 3.433 2.318 1.00 51.21 H new HETATM 0 HG21 TBG A 20 2.950 4.854 2.741 1.00 51.21 H new HETATM 0 HG13 TBG A 20 6.138 3.044 3.231 1.00 53.14 H new HETATM 0 HG12 TBG A 20 5.665 3.860 1.722 1.00 53.14 H new HETATM 0 HG11 TBG A 20 5.328 4.628 3.292 1.00 53.14 H new HETATM 0 HA TBG A 20 2.990 1.304 2.166 1.00 70.50 H new HETATM 298 N MND A 21 3.322 1.979 -0.235 1.00 10.34 N HETATM 299 CA MND A 21 3.409 2.073 -1.691 1.00 23.03 C HETATM 300 CB MND A 21 2.832 3.417 -2.123 1.00 3.34 C HETATM 301 CG MND A 21 2.808 3.626 -3.636 1.00 24.52 C HETATM 302 OD1 MND A 21 3.728 3.227 -4.349 1.00 43.21 O HETATM 303 ND2 MND A 21 1.742 4.243 -4.153 1.00 55.43 N HETATM 304 CE2 MND A 21 1.354 4.136 -5.549 1.00 13.24 C HETATM 305 C MND A 21 2.574 0.945 -2.279 1.00 71.23 C HETATM 306 O MND A 21 1.540 0.609 -1.693 1.00 23.32 O HETATM 0 HE23 MND A 21 2.161 4.507 -6.180 1.00 13.24 H new HETATM 0 HE22 MND A 21 1.154 3.092 -5.792 1.00 13.24 H new HETATM 0 HE21 MND A 21 0.455 4.728 -5.723 1.00 13.24 H new HETATM 0 HD2 MND A 21 1.170 4.819 -3.535 1.00 55.43 H new HETATM 0 HB3 MND A 21 1.816 3.505 -1.738 1.00 3.34 H new HETATM 0 HB2 MND A 21 3.416 4.215 -1.666 1.00 3.34 H new HETATM 0 HA MND A 21 4.441 1.994 -2.033 1.00 23.03 H new HETATM 315 N LMQ A 22 2.935 0.374 -3.426 1.00 31.12 N HETATM 316 CA LMQ A 22 2.133 -0.715 -3.987 1.00 23.12 C HETATM 317 CB LMQ A 22 2.140 -0.720 -5.532 1.00 74.25 C HETATM 318 CB2 LMQ A 22 1.756 0.644 -6.118 1.00 13.13 C HETATM 319 CG LMQ A 22 3.472 -1.222 -6.115 1.00 12.52 C HETATM 320 CD LMQ A 22 3.734 -0.849 -7.567 1.00 12.31 C HETATM 321 OE1 LMQ A 22 4.467 0.087 -7.871 1.00 20.43 O HETATM 322 NE2 LMQ A 22 3.014 -1.428 -8.507 1.00 25.45 N HETATM 323 C LMQ A 22 2.558 -2.054 -3.372 1.00 32.33 C HETATM 324 O LMQ A 22 3.741 -2.392 -3.375 1.00 31.41 O HETATM 0 HE22 LMQ A 22 3.172 -1.194 -9.487 1.00 25.45 H new HETATM 0 HE21 LMQ A 22 2.299 -2.110 -8.254 1.00 25.45 H new HETATM 0 HB23 LMQ A 22 0.754 0.914 -5.785 1.00 13.13 H new HETATM 0 HB22 LMQ A 22 2.466 1.398 -5.779 1.00 13.13 H new HETATM 0 HB21 LMQ A 22 1.775 0.591 -7.207 1.00 13.13 H new HETATM 0 HG3 LMQ A 22 4.286 -0.830 -5.505 1.00 12.52 H new HETATM 0 HG2 LMQ A 22 3.501 -2.308 -6.026 1.00 12.52 H new HETATM 0 HB3 LMQ A 22 1.372 -1.432 -5.832 1.00 74.25 H new HETATM 0 HA LMQ A 22 1.091 -0.548 -3.716 1.00 23.12 H new HETATM 0 H LMQ A 22 3.419 1.023 -4.047 1.00 31.12 H new HETATM 335 N DHV A 23 1.599 -2.835 -2.876 1.00 43.42 N HETATM 336 CA DHV A 23 1.851 -4.147 -2.286 1.00 23.41 C HETATM 337 CB DHV A 23 1.549 -5.242 -3.357 1.00 15.34 C HETATM 338 CG1 DHV A 23 0.070 -5.317 -3.778 1.00 0.33 C HETATM 339 CG2 DHV A 23 2.373 -5.028 -4.642 1.00 42.11 C HETATM 340 OG3 DHV A 23 1.940 -6.519 -2.907 1.00 22.44 O HETATM 341 C DHV A 23 1.057 -4.303 -0.979 1.00 2.24 C HETATM 342 O DHV A 23 -0.120 -3.940 -0.936 1.00 55.04 O HETATM 0 HOG3 DHV A 23 1.738 -7.185 -3.597 1.00 22.44 H new HETATM 0 HG23 DHV A 23 2.133 -4.055 -5.070 1.00 42.11 H new HETATM 0 HG22 DHV A 23 3.436 -5.067 -4.403 1.00 42.11 H new HETATM 0 HG21 DHV A 23 2.134 -5.811 -5.362 1.00 42.11 H new HETATM 0 HG13 DHV A 23 -0.545 -5.542 -2.907 1.00 0.33 H new HETATM 0 HG12 DHV A 23 -0.237 -4.361 -4.202 1.00 0.33 H new HETATM 0 HG11 DHV A 23 -0.057 -6.102 -4.524 1.00 0.33 H new HETATM 0 HA DHV A 23 2.897 -4.260 -2.002 1.00 23.41 H new ATOM 352 N ALA A 24 1.679 -4.784 0.105 1.00 42.51 N ATOM 353 CA ALA A 24 1.008 -5.002 1.389 1.00 70.01 C ATOM 354 C ALA A 24 1.511 -4.111 2.532 1.00 63.52 C ATOM 355 O ALA A 24 2.686 -4.152 2.917 1.00 32.42 O ATOM 356 CB ALA A 24 1.150 -6.480 1.769 1.00 3.55 C ATOM 0 H ALA A 24 2.668 -5.034 0.114 1.00 42.51 H new ATOM 0 HA ALA A 24 -0.037 -4.723 1.250 1.00 70.01 H new ATOM 0 HB1 ALA A 24 0.655 -6.659 2.724 1.00 3.55 H new ATOM 0 HB2 ALA A 24 0.689 -7.099 0.999 1.00 3.55 H new ATOM 0 HB3 ALA A 24 2.207 -6.734 1.855 1.00 3.55 H new ATOM 362 N GLY A 25 0.578 -3.438 3.205 1.00 35.41 N ATOM 363 CA GLY A 25 0.851 -2.564 4.335 1.00 63.40 C ATOM 364 C GLY A 25 -0.053 -1.350 4.254 1.00 13.13 C ATOM 365 O GLY A 25 -1.120 -1.383 4.860 1.00 62.42 O ATOM 0 H GLY A 25 -0.413 -3.490 2.970 1.00 35.41 H new ATOM 0 HA2 GLY A 25 0.682 -3.096 5.271 1.00 63.40 H new ATOM 0 HA3 GLY A 25 1.896 -2.255 4.328 1.00 63.40 H new ATOM 369 N GLY A 26 0.341 -0.320 3.504 1.00 14.03 N ATOM 370 CA GLY A 26 -0.406 0.920 3.291 1.00 61.05 C ATOM 371 C GLY A 26 -0.164 1.442 1.872 1.00 54.14 C ATOM 372 O GLY A 26 0.882 1.137 1.290 1.00 61.31 O ATOM 0 H GLY A 26 1.231 -0.328 3.005 1.00 14.03 H new ATOM 0 HA2 GLY A 26 -1.470 0.744 3.446 1.00 61.05 H new ATOM 0 HA3 GLY A 26 -0.098 1.669 4.020 1.00 61.05 H new HETATM 376 N MND A 27 -1.037 2.307 1.351 1.00 42.13 N HETATM 377 CA MND A 27 -0.906 2.884 0.014 1.00 20.42 C HETATM 378 CB MND A 27 -1.211 4.389 0.028 1.00 3.33 C HETATM 379 CG MND A 27 -0.966 4.979 -1.362 1.00 71.45 C HETATM 380 OD1 MND A 27 0.173 5.020 -1.818 1.00 10.32 O HETATM 381 ND2 MND A 27 -1.948 5.592 -2.019 1.00 33.43 N HETATM 382 CE2 MND A 27 -1.812 6.067 -3.390 1.00 73.25 C HETATM 383 C MND A 27 -1.821 2.183 -0.982 1.00 72.33 C HETATM 384 O MND A 27 -3.013 2.484 -1.032 1.00 70.43 O HETATM 0 HE23 MND A 27 -1.005 6.798 -3.443 1.00 73.25 H new HETATM 0 HE22 MND A 27 -1.584 5.226 -4.045 1.00 73.25 H new HETATM 0 HE21 MND A 27 -2.745 6.532 -3.708 1.00 73.25 H new HETATM 0 HD2 MND A 27 -2.837 5.736 -1.541 1.00 33.43 H new HETATM 0 HB3 MND A 27 -2.245 4.557 0.328 1.00 3.33 H new HETATM 0 HB2 MND A 27 -0.581 4.891 0.763 1.00 3.33 H new HETATM 0 HA MND A 27 0.128 2.738 -0.300 1.00 20.42 H new HETATM 0 H MND A 27 -1.301 2.899 2.138 1.00 42.13 H new ATOM 393 N ILE A 28 -1.302 1.211 -1.738 1.00 52.24 N ATOM 394 CA ILE A 28 -2.081 0.501 -2.740 1.00 11.33 C ATOM 395 C ILE A 28 -2.015 -0.997 -2.486 1.00 3.00 C ATOM 396 O ILE A 28 -0.968 -1.621 -2.674 1.00 1.21 O ATOM 397 CB ILE A 28 -1.589 0.895 -4.143 1.00 74.11 C ATOM 398 CG1 ILE A 28 -1.670 2.431 -4.329 1.00 65.20 C ATOM 399 CG2 ILE A 28 -2.294 0.079 -5.246 1.00 3.22 C ATOM 400 CD1 ILE A 28 -1.857 2.920 -5.765 1.00 75.43 C ATOM 0 H ILE A 28 -0.333 0.900 -1.668 1.00 52.24 H new ATOM 0 HA ILE A 28 -3.132 0.782 -2.674 1.00 11.33 H new ATOM 0 HB ILE A 28 -0.536 0.633 -4.241 1.00 74.11 H new ATOM 0 HG12 ILE A 28 -2.497 2.807 -3.727 1.00 65.20 H new ATOM 0 HG13 ILE A 28 -0.758 2.875 -3.930 1.00 65.20 H new ATOM 0 HG21 ILE A 28 -1.919 0.387 -6.222 1.00 3.22 H new ATOM 0 HG22 ILE A 28 -2.093 -0.982 -5.098 1.00 3.22 H new ATOM 0 HG23 ILE A 28 -3.369 0.255 -5.198 1.00 3.22 H new ATOM 0 HD11 ILE A 28 -1.900 4.009 -5.776 1.00 75.43 H new ATOM 0 HD12 ILE A 28 -1.019 2.584 -6.376 1.00 75.43 H new ATOM 0 HD13 ILE A 28 -2.785 2.516 -6.169 1.00 75.43 H new HETATM 412 O HTN A 29 -5.049 -2.533 -0.318 1.00 44.34 O HETATM 413 C HTN A 29 -4.041 -3.212 -0.528 1.00 10.45 C HETATM 414 CE HTN A 29 -4.320 -7.226 -4.341 1.00 50.24 C HETATM 415 N HTN A 29 -3.134 -1.597 -2.099 1.00 14.15 N HETATM 416 CA HTN A 29 -3.256 -3.026 -1.826 1.00 71.04 C HETATM 417 CB HTN A 29 -3.899 -3.662 -3.067 1.00 21.53 C HETATM 418 OG HTN A 29 -3.083 -3.339 -4.187 1.00 30.12 O HETATM 419 CG HTN A 29 -4.045 -5.188 -3.007 1.00 21.25 C HETATM 420 OD1 HTN A 29 -4.256 -5.782 -1.957 1.00 51.25 O HETATM 421 ND2 HTN A 29 -3.907 -5.838 -4.161 1.00 70.34 N HETATM 0 HD22 HTN A 29 -3.495 -5.345 -4.953 1.00 70.34 H new HETATM 0 HOG HTN A 29 -3.639 -3.287 -4.993 1.00 30.12 H new HETATM 0 HE3 HTN A 29 -3.771 -7.862 -3.646 1.00 50.24 H new HETATM 0 HE2 HTN A 29 -5.389 -7.316 -4.148 1.00 50.24 H new HETATM 0 HE1 HTN A 29 -4.109 -7.539 -5.364 1.00 50.24 H new HETATM 0 HB3 HTN A 29 -4.911 -3.263 -3.135 1.00 21.53 H new HETATM 0 HA HTN A 29 -2.301 -3.525 -1.662 1.00 71.04 H new HETATM 0 H HTN A 29 -3.545 -0.918 -1.458 1.00 14.15 H new HETATM 430 N TBG A 30 -3.586 -4.086 0.369 1.00 23.32 N HETATM 431 CA TBG A 30 -4.246 -4.323 1.646 1.00 55.41 C HETATM 432 CB TBG A 30 -4.109 -5.807 2.077 1.00 63.23 C HETATM 433 CG1 TBG A 30 -2.648 -6.290 2.205 1.00 11.12 C HETATM 434 CG2 TBG A 30 -4.811 -6.024 3.427 1.00 54.11 C HETATM 435 CG3 TBG A 30 -4.821 -6.701 1.044 1.00 32.04 C HETATM 436 C TBG A 30 -3.694 -3.312 2.657 1.00 75.23 C HETATM 437 O TBG A 30 -2.472 -3.134 2.751 1.00 73.34 O HETATM 0 HG33 TBG A 30 -5.876 -6.430 0.994 1.00 32.04 H new HETATM 0 HG32 TBG A 30 -4.364 -6.561 0.065 1.00 32.04 H new HETATM 0 HG31 TBG A 30 -4.728 -7.746 1.341 1.00 32.04 H new HETATM 0 HG23 TBG A 30 -4.352 -5.386 4.182 1.00 54.11 H new HETATM 0 HG22 TBG A 30 -5.867 -5.773 3.332 1.00 54.11 H new HETATM 0 HG21 TBG A 30 -4.712 -7.068 3.725 1.00 54.11 H new HETATM 0 HG13 TBG A 30 -2.145 -6.186 1.244 1.00 11.12 H new HETATM 0 HG12 TBG A 30 -2.130 -5.689 2.952 1.00 11.12 H new HETATM 0 HG11 TBG A 30 -2.636 -7.336 2.510 1.00 11.12 H new HETATM 0 HA TBG A 30 -5.322 -4.163 1.573 1.00 55.41 H new HETATM 0 H TBG A 30 -3.117 -4.853 -0.113 1.00 23.32 H new HETATM 449 N DHV A 31 -4.577 -2.633 3.392 1.00 12.23 N HETATM 450 CA DHV A 31 -4.228 -1.646 4.404 1.00 52.14 C HETATM 451 CB DHV A 31 -4.100 -2.329 5.791 1.00 41.41 C HETATM 452 CG1 DHV A 31 -3.767 -1.323 6.899 1.00 65.30 C HETATM 453 CG2 DHV A 31 -5.348 -3.141 6.182 1.00 71.41 C HETATM 454 OG3 DHV A 31 -3.007 -3.226 5.755 1.00 51.13 O HETATM 455 C DHV A 31 -5.190 -0.459 4.338 1.00 55.11 C HETATM 456 O DHV A 31 -6.322 -0.522 4.814 1.00 53.41 O HETATM 0 HOG3 DHV A 31 -2.202 -2.749 5.464 1.00 51.13 H new HETATM 0 HG23 DHV A 31 -6.215 -2.481 6.218 1.00 71.41 H new HETATM 0 HG22 DHV A 31 -5.519 -3.924 5.443 1.00 71.41 H new HETATM 0 HG21 DHV A 31 -5.195 -3.594 7.162 1.00 71.41 H new HETATM 0 HG13 DHV A 31 -2.820 -0.833 6.673 1.00 65.30 H new HETATM 0 HG12 DHV A 31 -4.557 -0.575 6.960 1.00 65.30 H new HETATM 0 HG11 DHV A 31 -3.687 -1.845 7.852 1.00 65.30 H new HETATM 0 HA DHV A 31 -3.245 -1.218 4.209 1.00 52.14 H new ATOM 466 N GLY A 32 -4.688 0.695 3.919 1.00 41.32 N ATOM 467 CA GLY A 32 -5.477 1.905 3.791 1.00 65.22 C ATOM 468 C GLY A 32 -4.931 2.638 2.595 1.00 65.11 C ATOM 469 O GLY A 32 -3.711 2.808 2.500 1.00 71.31 O ATOM 0 H GLY A 32 -3.710 0.815 3.656 1.00 41.32 H new ATOM 0 HA2 GLY A 32 -6.532 1.669 3.654 1.00 65.22 H new ATOM 0 HA3 GLY A 32 -5.401 2.516 4.690 1.00 65.22 H new HETATM 473 N MND A 33 -5.842 3.160 1.791 1.00 65.35 N HETATM 474 CA MND A 33 -5.584 3.874 0.558 1.00 22.31 C HETATM 475 CB MND A 33 -5.939 5.356 0.671 1.00 54.00 C HETATM 476 CG MND A 33 -5.662 5.999 -0.680 1.00 22.44 C HETATM 477 OD1 MND A 33 -4.504 6.133 -1.060 1.00 2.20 O HETATM 478 ND2 MND A 33 -6.689 6.171 -1.510 1.00 42.42 N HETATM 479 CE2 MND A 33 -6.519 6.231 -2.947 1.00 40.32 C HETATM 480 C MND A 33 -6.473 3.168 -0.458 1.00 45.43 C HETATM 481 O MND A 33 -7.656 2.959 -0.164 1.00 74.34 O HETATM 0 HE23 MND A 33 -5.862 7.063 -3.201 1.00 40.32 H new HETATM 0 HE22 MND A 33 -6.078 5.299 -3.300 1.00 40.32 H new HETATM 0 HE21 MND A 33 -7.489 6.376 -3.422 1.00 40.32 H new HETATM 0 HD2 MND A 33 -7.627 6.264 -1.121 1.00 42.42 H new HETATM 0 HB3 MND A 33 -6.986 5.479 0.946 1.00 54.00 H new HETATM 0 HB2 MND A 33 -5.346 5.833 1.451 1.00 54.00 H new HETATM 0 HA MND A 33 -4.529 3.860 0.284 1.00 22.31 H new ATOM 490 N ILE A 34 -5.937 2.722 -1.591 1.00 12.20 N ATOM 491 CA ILE A 34 -6.730 2.026 -2.592 1.00 51.24 C ATOM 492 C ILE A 34 -6.448 0.528 -2.547 1.00 33.21 C ATOM 493 O ILE A 34 -5.298 0.097 -2.582 1.00 11.22 O ATOM 494 CB ILE A 34 -6.559 2.641 -3.995 1.00 65.15 C ATOM 495 CG1 ILE A 34 -7.338 1.784 -5.019 1.00 53.22 C ATOM 496 CG2 ILE A 34 -5.104 2.856 -4.419 1.00 24.01 C ATOM 497 CD1 ILE A 34 -7.765 2.559 -6.260 1.00 31.24 C ATOM 0 H ILE A 34 -4.953 2.832 -1.836 1.00 12.20 H new ATOM 0 HA ILE A 34 -7.785 2.157 -2.351 1.00 51.24 H new ATOM 0 HB ILE A 34 -6.975 3.648 -3.959 1.00 65.15 H new ATOM 0 HG12 ILE A 34 -6.717 0.941 -5.322 1.00 53.22 H new ATOM 0 HG13 ILE A 34 -8.223 1.370 -4.536 1.00 53.22 H new ATOM 0 HG21 ILE A 34 -5.077 3.292 -5.418 1.00 24.01 H new ATOM 0 HG22 ILE A 34 -4.616 3.530 -3.715 1.00 24.01 H new ATOM 0 HG23 ILE A 34 -4.582 1.899 -4.426 1.00 24.01 H new ATOM 0 HD11 ILE A 34 -8.306 1.896 -6.935 1.00 31.24 H new ATOM 0 HD12 ILE A 34 -8.412 3.386 -5.968 1.00 31.24 H new ATOM 0 HD13 ILE A 34 -6.882 2.950 -6.766 1.00 31.24 H new HETATM 509 N MND A 35 -7.499 -0.283 -2.492 1.00 43.13 N HETATM 510 CA MND A 35 -7.386 -1.735 -2.483 1.00 72.44 C HETATM 511 CB MND A 35 -7.524 -2.169 -3.946 1.00 1.11 C HETATM 512 CG MND A 35 -7.620 -3.671 -4.143 1.00 60.13 C HETATM 513 OD1 MND A 35 -6.680 -4.304 -4.626 1.00 53.44 O HETATM 514 ND2 MND A 35 -8.773 -4.262 -3.824 1.00 74.02 N HETATM 515 CE2 MND A 35 -8.902 -5.702 -3.731 1.00 12.20 C HETATM 516 C MND A 35 -8.406 -2.341 -1.515 1.00 1.11 C HETATM 517 O MND A 35 -9.606 -2.294 -1.784 1.00 42.40 O HETATM 0 HE23 MND A 35 -8.659 -6.152 -4.693 1.00 12.20 H new HETATM 0 HE22 MND A 35 -8.219 -6.080 -2.971 1.00 12.20 H new HETATM 0 HE21 MND A 35 -9.926 -5.959 -3.459 1.00 12.20 H new HETATM 0 HD2 MND A 35 -9.591 -3.681 -3.640 1.00 74.02 H new HETATM 0 HB3 MND A 35 -8.412 -1.701 -4.370 1.00 1.11 H new HETATM 0 HB2 MND A 35 -6.668 -1.794 -4.507 1.00 1.11 H new HETATM 0 HA MND A 35 -6.430 -2.099 -2.106 1.00 72.44 H new ATOM 526 N VAL A 36 -7.947 -2.888 -0.383 1.00 52.42 N ATOM 527 CA VAL A 36 -8.768 -3.488 0.675 1.00 44.52 C ATOM 528 C VAL A 36 -8.430 -2.814 2.010 1.00 23.35 C ATOM 529 O VAL A 36 -7.260 -2.792 2.398 1.00 72.42 O ATOM 530 CB VAL A 36 -8.538 -5.011 0.810 1.00 10.14 C ATOM 531 CG1 VAL A 36 -9.614 -5.659 1.699 1.00 11.42 C ATOM 532 CG2 VAL A 36 -8.533 -5.746 -0.530 1.00 12.45 C ATOM 0 H VAL A 36 -6.950 -2.926 -0.170 1.00 52.42 H new ATOM 0 HA VAL A 36 -9.814 -3.334 0.408 1.00 44.52 H new ATOM 0 HB VAL A 36 -7.551 -5.108 1.262 1.00 10.14 H new ATOM 0 HG11 VAL A 36 -9.426 -6.730 1.775 1.00 11.42 H new ATOM 0 HG12 VAL A 36 -9.582 -5.213 2.693 1.00 11.42 H new ATOM 0 HG13 VAL A 36 -10.597 -5.494 1.259 1.00 11.42 H new ATOM 0 HG21 VAL A 36 -8.367 -6.810 -0.361 1.00 12.45 H new ATOM 0 HG22 VAL A 36 -9.493 -5.603 -1.027 1.00 12.45 H new ATOM 0 HG23 VAL A 36 -7.736 -5.350 -1.159 1.00 12.45 H new HETATM 542 O HTN A 37 -11.316 -0.624 4.591 1.00 54.40 O HETATM 543 C HTN A 37 -10.141 -0.512 4.231 1.00 60.43 C HETATM 544 CE HTN A 37 -10.911 -1.140 8.427 1.00 2.02 C HETATM 545 N HTN A 37 -9.446 -2.388 2.767 1.00 74.51 N HETATM 546 CA HTN A 37 -9.272 -1.757 4.070 1.00 2.13 C HETATM 547 CB HTN A 37 -9.530 -2.768 5.201 1.00 1.45 C HETATM 548 OG HTN A 37 -8.499 -3.732 5.268 1.00 22.23 O HETATM 549 CG HTN A 37 -9.542 -2.068 6.574 1.00 64.41 C HETATM 550 OD1 HTN A 37 -8.475 -1.773 7.114 1.00 25.01 O HETATM 551 ND2 HTN A 37 -10.699 -1.922 7.210 1.00 53.44 N HETATM 0 HD22 HTN A 37 -11.511 -2.397 6.815 1.00 53.44 H new HETATM 0 HOG HTN A 37 -8.040 -3.661 6.131 1.00 22.23 H new HETATM 0 HE3 HTN A 37 -10.286 -1.536 9.227 1.00 2.02 H new HETATM 0 HE2 HTN A 37 -10.647 -0.099 8.241 1.00 2.02 H new HETATM 0 HE1 HTN A 37 -11.959 -1.201 8.721 1.00 2.02 H new HETATM 0 HB3 HTN A 37 -10.492 -3.232 4.981 1.00 1.45 H new HETATM 0 HA HTN A 37 -8.236 -1.425 4.134 1.00 2.13 H new HETATM 0 H HTN A 37 -10.093 -1.987 2.088 1.00 74.51 H new ATOM 560 N ALA A 38 -9.535 0.667 4.106 1.00 20.32 N ATOM 561 CA ALA A 38 -10.214 1.945 4.234 1.00 14.40 C ATOM 562 C ALA A 38 -9.665 2.884 3.170 1.00 64.13 C ATOM 563 O ALA A 38 -8.443 3.012 3.048 1.00 54.45 O ATOM 564 CB ALA A 38 -10.007 2.524 5.637 1.00 52.12 C ATOM 0 H ALA A 38 -8.538 0.757 3.909 1.00 20.32 H new ATOM 0 HA ALA A 38 -11.287 1.816 4.091 1.00 14.40 H new ATOM 0 HB1 ALA A 38 -10.522 3.481 5.715 1.00 52.12 H new ATOM 0 HB2 ALA A 38 -10.409 1.834 6.378 1.00 52.12 H new ATOM 0 HB3 ALA A 38 -8.942 2.670 5.817 1.00 52.12 H new HETATM 570 N MND A 39 -10.546 3.579 2.454 1.00 23.34 N HETATM 571 CA MND A 39 -10.164 4.510 1.402 1.00 23.52 C HETATM 572 CB MND A 39 -10.220 5.952 1.912 1.00 54.23 C HETATM 573 CG MND A 39 -9.602 6.902 0.890 1.00 14.42 C HETATM 574 OD1 MND A 39 -8.541 7.468 1.127 1.00 25.31 O HETATM 575 ND2 MND A 39 -10.260 7.112 -0.254 1.00 53.34 N HETATM 576 CE2 MND A 39 -9.737 7.839 -1.402 1.00 71.13 C HETATM 577 C MND A 39 -11.041 4.294 0.176 1.00 23.14 C HETATM 578 O MND A 39 -12.077 4.947 0.034 1.00 13.53 O HETATM 0 HE23 MND A 39 -9.497 8.861 -1.107 1.00 71.13 H new HETATM 0 HE22 MND A 39 -8.836 7.345 -1.766 1.00 71.13 H new HETATM 0 HE21 MND A 39 -10.486 7.856 -2.194 1.00 71.13 H new HETATM 0 HD2 MND A 39 -11.204 6.733 -0.329 1.00 53.34 H new HETATM 0 HB3 MND A 39 -11.255 6.237 2.104 1.00 54.23 H new HETATM 0 HB2 MND A 39 -9.687 6.030 2.860 1.00 54.23 H new HETATM 0 HA MND A 39 -9.132 4.320 1.106 1.00 23.52 H new ATOM 587 N VAL A 40 -10.590 3.484 -0.773 1.00 4.14 N ATOM 588 CA VAL A 40 -11.332 3.185 -1.990 1.00 22.40 C ATOM 589 C VAL A 40 -11.034 1.733 -2.378 1.00 41.33 C ATOM 590 O VAL A 40 -9.949 1.225 -2.079 1.00 0.15 O ATOM 591 CB VAL A 40 -11.012 4.251 -3.071 1.00 25.21 C ATOM 592 CG1 VAL A 40 -9.513 4.428 -3.296 1.00 45.35 C ATOM 593 CG2 VAL A 40 -11.628 3.987 -4.453 1.00 3.43 C ATOM 0 H VAL A 40 -9.688 3.011 -0.718 1.00 4.14 H new ATOM 0 HA VAL A 40 -12.412 3.251 -1.854 1.00 22.40 H new ATOM 0 HB VAL A 40 -11.465 5.148 -2.648 1.00 25.21 H new ATOM 0 HG11 VAL A 40 -9.347 5.185 -4.062 1.00 45.35 H new ATOM 0 HG12 VAL A 40 -9.040 4.743 -2.366 1.00 45.35 H new ATOM 0 HG13 VAL A 40 -9.080 3.482 -3.621 1.00 45.35 H new ATOM 0 HG21 VAL A 40 -11.346 4.788 -5.136 1.00 3.43 H new ATOM 0 HG22 VAL A 40 -11.262 3.035 -4.839 1.00 3.43 H new ATOM 0 HG23 VAL A 40 -12.714 3.950 -4.366 1.00 3.43 H new HETATM 603 N DSN A 41 -12.004 1.046 -2.980 1.00 63.31 N HETATM 604 CA DSN A 41 -11.856 -0.334 -3.421 1.00 52.31 C HETATM 605 C DSN A 41 -12.846 -1.250 -2.704 1.00 71.33 C HETATM 606 O DSN A 41 -14.013 -1.381 -3.082 1.00 54.21 O HETATM 607 CB DSN A 41 -11.918 -0.391 -4.947 1.00 45.23 C HETATM 608 OG DSN A 41 -10.833 0.369 -5.454 1.00 2.35 O HETATM 0 HG DSN A 41 -10.848 0.348 -6.434 1.00 2.35 H new HETATM 0 HB3 DSN A 41 -11.857 -1.423 -5.293 1.00 45.23 H new HETATM 0 HB2 DSN A 41 -12.866 0.010 -5.306 1.00 45.23 H new HETATM 0 HA DSN A 41 -10.876 -0.719 -3.140 1.00 52.31 H new ATOM 614 N VAL A 42 -12.375 -1.851 -1.614 1.00 42.13 N ATOM 615 CA VAL A 42 -13.093 -2.778 -0.756 1.00 11.42 C ATOM 616 C VAL A 42 -12.827 -2.336 0.685 1.00 11.23 C ATOM 617 O VAL A 42 -11.700 -1.965 1.022 1.00 34.14 O ATOM 618 CB VAL A 42 -12.608 -4.217 -1.046 1.00 74.40 C ATOM 619 CG1 VAL A 42 -13.458 -5.261 -0.308 1.00 63.53 C ATOM 620 CG2 VAL A 42 -12.623 -4.574 -2.545 1.00 5.35 C ATOM 0 H VAL A 42 -11.421 -1.691 -1.290 1.00 42.13 H new ATOM 0 HA VAL A 42 -14.168 -2.774 -0.935 1.00 11.42 H new ATOM 0 HB VAL A 42 -11.578 -4.239 -0.689 1.00 74.40 H new ATOM 0 HG11 VAL A 42 -13.087 -6.260 -0.537 1.00 63.53 H new ATOM 0 HG12 VAL A 42 -13.395 -5.088 0.766 1.00 63.53 H new ATOM 0 HG13 VAL A 42 -14.496 -5.178 -0.629 1.00 63.53 H new ATOM 0 HG21 VAL A 42 -12.271 -5.597 -2.679 1.00 5.35 H new ATOM 0 HG22 VAL A 42 -13.639 -4.486 -2.930 1.00 5.35 H new ATOM 0 HG23 VAL A 42 -11.969 -3.892 -3.088 1.00 5.35 H new HETATM 630 N DSG A 43 -13.769 -2.592 1.590 1.00 14.42 N HETATM 631 CA DSG A 43 -13.683 -2.205 2.995 1.00 51.35 C HETATM 632 C DSG A 43 -14.540 -0.949 3.113 1.00 54.03 C HETATM 633 O DSG A 43 -15.595 -0.915 2.480 1.00 53.00 O HETATM 634 CB DSG A 43 -14.201 -3.315 3.917 1.00 62.14 C HETATM 635 CG DSG A 43 -13.888 -2.977 5.368 1.00 30.05 C HETATM 636 OD1 DSG A 43 -12.727 -2.878 5.753 1.00 44.44 O HETATM 637 ND2 DSG A 43 -14.871 -2.751 6.212 1.00 33.12 N HETATM 0 HD22 DSG A 43 -14.666 -2.524 7.185 1.00 33.12 H new HETATM 0 HD21 DSG A 43 -15.839 -2.803 5.894 1.00 33.12 H new HETATM 0 HB3 DSG A 43 -15.277 -3.434 3.787 1.00 62.14 H new HETATM 0 HB2 DSG A 43 -13.740 -4.266 3.649 1.00 62.14 H new HETATM 0 HA DSG A 43 -12.652 -2.027 3.300 1.00 51.35 H new HETATM 644 N M2S A 44 -14.205 0.018 3.962 1.00 0.11 N HETATM 645 CA M2S A 44 -14.996 1.249 4.073 1.00 42.40 C HETATM 646 CB M2S A 44 -15.116 1.703 5.559 1.00 50.23 C HETATM 647 CG1 M2S A 44 -13.722 1.928 6.187 1.00 24.25 C HETATM 648 CG2 M2S A 44 -15.933 3.013 5.655 1.00 62.12 C HETATM 649 CG M2S A 44 -15.861 0.566 6.305 1.00 60.21 C HETATM 650 SD M2S A 44 -16.866 0.939 7.774 1.00 73.25 S HETATM 651 OE M2S A 44 -15.555 1.336 9.000 1.00 74.24 O HETATM 652 CE M2S A 44 -17.289 -0.751 8.232 1.00 20.14 C HETATM 653 C M2S A 44 -14.368 2.280 3.121 1.00 22.25 C HETATM 654 O M2S A 44 -13.187 2.171 2.780 1.00 74.33 O HETATM 0 HG23 M2S A 44 -15.434 3.796 5.083 1.00 62.12 H new HETATM 0 HG22 M2S A 44 -16.932 2.849 5.251 1.00 62.12 H new HETATM 0 HG21 M2S A 44 -16.009 3.319 6.698 1.00 62.12 H new HETATM 0 HG13 M2S A 44 -13.153 0.999 6.152 1.00 24.25 H new HETATM 0 HG12 M2S A 44 -13.192 2.700 5.629 1.00 24.25 H new HETATM 0 HG11 M2S A 44 -13.837 2.244 7.224 1.00 24.25 H new HETATM 0 HG3 M2S A 44 -16.515 0.079 5.581 1.00 60.21 H new HETATM 0 HG2 M2S A 44 -15.113 -0.169 6.603 1.00 60.21 H new HETATM 0 HE3 M2S A 44 -17.913 -0.740 9.125 1.00 20.14 H new HETATM 0 HE2 M2S A 44 -17.833 -1.224 7.415 1.00 20.14 H new HETATM 0 HE1 M2S A 44 -16.377 -1.313 8.433 1.00 20.14 H new HETATM 0 HA M2S A 44 -16.031 1.103 3.765 1.00 42.40 H new HETATM 0 H M2S A 44 -13.820 -0.418 4.800 1.00 0.11 H new HETATM 668 N DSG A 45 -15.133 3.278 2.679 1.00 2.23 N HETATM 669 CA DSG A 45 -14.645 4.321 1.784 1.00 11.24 C HETATM 670 C DSG A 45 -15.450 4.269 0.489 1.00 24.44 C HETATM 671 O DSG A 45 -16.646 3.973 0.524 1.00 54.11 O HETATM 672 CB DSG A 45 -14.714 5.703 2.460 1.00 63.22 C HETATM 673 CG DSG A 45 -13.819 5.843 3.692 1.00 11.41 C HETATM 674 OD1 DSG A 45 -12.876 5.091 3.908 1.00 44.35 O HETATM 675 ND2 DSG A 45 -14.107 6.792 4.567 1.00 32.40 N HETATM 0 HD22 DSG A 45 -13.529 6.911 5.399 1.00 32.40 H new HETATM 0 HD21 DSG A 45 -14.907 7.405 4.410 1.00 32.40 H new HETATM 0 HB3 DSG A 45 -14.434 6.465 1.733 1.00 63.22 H new HETATM 0 HB2 DSG A 45 -15.746 5.902 2.750 1.00 63.22 H new HETATM 0 HA DSG A 45 -13.595 4.149 1.548 1.00 11.24 H new ATOM 682 N GLN A 46 -14.836 4.604 -0.642 1.00 3.20 N ATOM 683 CA GLN A 46 -15.485 4.586 -1.946 1.00 23.10 C ATOM 684 C GLN A 46 -15.404 3.161 -2.501 1.00 11.12 C ATOM 685 O GLN A 46 -14.357 2.779 -3.019 1.00 23.41 O ATOM 686 CB GLN A 46 -14.790 5.553 -2.932 1.00 1.23 C ATOM 687 CG GLN A 46 -15.115 7.037 -2.747 1.00 22.30 C ATOM 688 CD GLN A 46 -14.445 7.648 -1.524 1.00 12.32 C ATOM 689 OE1 GLN A 46 -15.007 7.636 -0.430 1.00 11.14 O ATOM 690 NE2 GLN A 46 -13.304 8.290 -1.686 1.00 32.31 N ATOM 0 H GLN A 46 -13.860 4.899 -0.677 1.00 3.20 H new ATOM 0 HA GLN A 46 -16.521 4.906 -1.831 1.00 23.10 H new ATOM 0 HB2 GLN A 46 -13.712 5.422 -2.841 1.00 1.23 H new ATOM 0 HB3 GLN A 46 -15.062 5.264 -3.947 1.00 1.23 H new ATOM 0 HG2 GLN A 46 -14.803 7.585 -3.636 1.00 22.30 H new ATOM 0 HG3 GLN A 46 -16.195 7.158 -2.661 1.00 22.30 H new ATOM 0 HE21 GLN A 46 -12.846 8.294 -2.597 1.00 32.31 H new ATOM 0 HE22 GLN A 46 -12.880 8.782 -0.900 1.00 32.31 H new HETATM 699 N 2TL A 47 -16.447 2.339 -2.367 1.00 31.03 N HETATM 700 CA 2TL A 47 -16.381 0.995 -2.929 1.00 52.32 C HETATM 701 CB 2TL A 47 -16.816 1.140 -4.400 1.00 34.32 C HETATM 702 OG1 2TL A 47 -18.183 1.506 -4.433 1.00 62.30 O HETATM 703 CG2 2TL A 47 -16.564 -0.112 -5.233 1.00 63.51 C HETATM 704 C 2TL A 47 -17.208 -0.018 -2.135 1.00 53.32 C HETATM 705 O 2TL A 47 -18.235 0.322 -1.534 1.00 64.04 O HETATM 0 HG23 2TL A 47 -15.499 -0.344 -5.229 1.00 63.51 H new HETATM 0 HG22 2TL A 47 -17.119 -0.949 -4.809 1.00 63.51 H new HETATM 0 HG21 2TL A 47 -16.894 0.060 -6.258 1.00 63.51 H new HETATM 0 HG1 2TL A 47 -18.473 1.603 -5.364 1.00 62.30 H new HETATM 0 HB 2TL A 47 -16.203 1.917 -4.856 1.00 34.32 H new HETATM 0 HA 2TL A 47 -15.373 0.584 -2.871 1.00 52.32 H new ATOM 713 N THR A 48 -16.829 -1.292 -2.232 1.00 23.12 N ATOM 714 CA THR A 48 -17.483 -2.404 -1.566 1.00 72.00 C ATOM 715 C THR A 48 -17.187 -2.354 -0.057 1.00 2.33 C ATOM 716 O THR A 48 -16.305 -3.095 0.400 1.00 21.54 O ATOM 717 CB THR A 48 -17.022 -3.712 -2.243 1.00 54.44 C ATOM 718 OG1 THR A 48 -17.222 -3.651 -3.651 1.00 73.21 O ATOM 719 CG2 THR A 48 -17.796 -4.918 -1.715 1.00 34.45 C ATOM 720 OXT THR A 48 -17.908 -1.664 0.659 1.00 44.52 O ATOM 0 H THR A 48 -16.031 -1.582 -2.797 1.00 23.12 H new ATOM 0 HA THR A 48 -18.567 -2.347 -1.662 1.00 72.00 H new ATOM 0 HB THR A 48 -15.962 -3.825 -2.014 1.00 54.44 H new ATOM 0 HG1 THR A 48 -16.922 -4.489 -4.061 1.00 73.21 H new ATOM 0 HG21 THR A 48 -17.446 -5.822 -2.213 1.00 34.45 H new ATOM 0 HG22 THR A 48 -17.636 -5.011 -0.641 1.00 34.45 H new ATOM 0 HG23 THR A 48 -18.859 -4.783 -1.913 1.00 34.45 H new TER 728 THR A 48