USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, 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 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 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 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 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 31 DHV OG3 : rot -102:sc= 1.72 USER MOD Set 1.2: A 37 HTN OG : rot 77:sc= 0.515 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 31:sc= 0.169 USER MOD Single : A 23 DHV OG3 : rot 180:sc= 0 USER MOD Single : A 29 HTN OG : rot -146:sc= 0.0156 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -176:sc=-0.00245 (180deg=-0.0235) USER MOD Single : A 46 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.013) 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 17.562 4.417 4.474 1.00 22.44 C HETATM 2 O1 MHE A 0 18.627 4.963 4.781 1.00 51.21 O HETATM 3 C2 MHE A 0 16.300 4.577 5.121 1.00 62.24 C HETATM 4 O2 MHE A 0 15.283 4.966 4.533 1.00 73.05 O HETATM 5 C3 MHE A 0 16.204 3.842 6.452 1.00 62.23 C HETATM 6 C4 MHE A 0 16.889 4.639 7.573 1.00 34.23 C HETATM 7 C5 MHE A 0 17.180 3.837 8.855 1.00 51.00 C HETATM 8 C6 MHE A 0 15.890 3.383 9.548 1.00 4.10 C HETATM 9 C7 MHE A 0 17.947 4.760 9.803 1.00 43.41 C HETATM 10 C8 MHE A 0 18.066 2.617 8.573 1.00 25.24 C HETATM 0 H8B MHE A 0 17.564 1.959 7.864 1.00 25.24 H new HETATM 0 H8A MHE A 0 19.016 2.947 8.152 1.00 25.24 H new HETATM 0 H8 MHE A 0 18.249 2.077 9.502 1.00 25.24 H new HETATM 0 H7B MHE A 0 18.877 5.076 9.330 1.00 43.41 H new HETATM 0 H7A MHE A 0 17.339 5.636 10.029 1.00 43.41 H new HETATM 0 H7 MHE A 0 18.173 4.227 10.726 1.00 43.41 H new HETATM 0 H6B MHE A 0 15.296 4.256 9.818 1.00 4.10 H new HETATM 0 H6A MHE A 0 15.317 2.749 8.871 1.00 4.10 H new HETATM 0 H6 MHE A 0 16.139 2.821 10.448 1.00 4.10 H new HETATM 0 H4A MHE A 0 17.828 5.040 7.192 1.00 34.23 H new HETATM 0 H4 MHE A 0 16.259 5.491 7.830 1.00 34.23 H new HETATM 0 H3A MHE A 0 15.157 3.678 6.706 1.00 62.23 H new HETATM 0 H3 MHE A 0 16.668 2.860 6.363 1.00 62.23 H new ATOM 24 N GLY A 1 17.359 3.574 3.463 1.00 53.22 N ATOM 25 CA GLY A 1 18.333 3.295 2.424 1.00 51.31 C ATOM 26 C GLY A 1 17.607 3.290 1.083 1.00 1.24 C ATOM 27 O GLY A 1 16.377 3.399 1.063 1.00 24.11 O ATOM 0 H3 GLY A 1 17.832 3.582 4.389 1.00 53.22 H new ATOM 0 HA2 GLY A 1 19.120 4.049 2.428 1.00 51.31 H new ATOM 0 HA3 GLY A 1 18.813 2.332 2.601 1.00 51.31 H new HETATM 31 N I2M A 2 18.355 3.231 -0.018 1.00 14.13 N HETATM 32 CA I2M A 2 17.820 3.250 -1.373 1.00 23.03 C HETATM 33 CB I2M A 2 18.449 4.467 -2.139 1.00 50.12 C HETATM 34 CG3 I2M A 2 19.914 4.188 -2.548 1.00 53.11 C HETATM 35 CG2 I2M A 2 17.639 4.756 -3.420 1.00 22.04 C HETATM 36 CG1 I2M A 2 18.575 5.784 -1.320 1.00 25.43 C HETATM 37 CD1 I2M A 2 17.289 6.382 -0.758 1.00 40.24 C HETATM 38 C I2M A 2 18.105 1.897 -2.052 1.00 43.44 C HETATM 39 O I2M A 2 19.191 1.337 -1.856 1.00 71.00 O HETATM 0 HG33 I2M A 2 20.511 3.998 -1.656 1.00 53.11 H new HETATM 0 HG32 I2M A 2 19.950 3.316 -3.201 1.00 53.11 H new HETATM 0 HG31 I2M A 2 20.315 5.053 -3.076 1.00 53.11 H new HETATM 0 HG23 I2M A 2 17.654 3.878 -4.066 1.00 22.04 H new HETATM 0 HG22 I2M A 2 16.609 4.993 -3.154 1.00 22.04 H new HETATM 0 HG21 I2M A 2 18.081 5.602 -3.947 1.00 22.04 H new HETATM 0 HG13 I2M A 2 19.254 5.600 -0.487 1.00 25.43 H new HETATM 0 HG12 I2M A 2 19.046 6.533 -1.956 1.00 25.43 H new HETATM 0 HD13 I2M A 2 16.607 6.613 -1.576 1.00 40.24 H new HETATM 0 HD12 I2M A 2 16.818 5.665 -0.085 1.00 40.24 H new HETATM 0 HD11 I2M A 2 17.521 7.295 -0.210 1.00 40.24 H new HETATM 0 HA I2M A 2 16.738 3.382 -1.374 1.00 23.03 H new ATOM 53 N GLY A 3 17.242 1.458 -2.977 1.00 3.13 N ATOM 54 CA GLY A 3 17.433 0.218 -3.727 1.00 63.24 C ATOM 55 C GLY A 3 16.446 -0.892 -3.404 1.00 33.25 C ATOM 56 O GLY A 3 15.278 -0.642 -3.103 1.00 30.20 O ATOM 0 H GLY A 3 16.388 1.958 -3.225 1.00 3.13 H new ATOM 0 HA2 GLY A 3 17.367 0.442 -4.792 1.00 63.24 H new ATOM 0 HA3 GLY A 3 18.442 -0.149 -3.540 1.00 63.24 H new HETATM 60 N TBG A 4 16.874 -2.127 -3.648 1.00 15.43 N HETATM 61 CA TBG A 4 16.087 -3.325 -3.413 1.00 73.13 C HETATM 62 CB TBG A 4 16.179 -4.261 -4.655 1.00 23.30 C HETATM 63 CG1 TBG A 4 15.808 -3.495 -5.944 1.00 21.40 C HETATM 64 CG2 TBG A 4 17.594 -4.824 -4.910 1.00 14.51 C HETATM 65 CG3 TBG A 4 15.190 -5.430 -4.493 1.00 62.12 C HETATM 66 C TBG A 4 16.583 -3.912 -2.082 1.00 34.44 C HETATM 67 O TBG A 4 17.795 -4.064 -1.904 1.00 44.01 O HETATM 0 HG33 TBG A 4 15.438 -5.995 -3.594 1.00 62.12 H new HETATM 0 HG32 TBG A 4 14.176 -5.039 -4.408 1.00 62.12 H new HETATM 0 HG31 TBG A 4 15.255 -6.085 -5.362 1.00 62.12 H new HETATM 0 HG23 TBG A 4 18.289 -4.001 -5.075 1.00 14.51 H new HETATM 0 HG22 TBG A 4 17.916 -5.403 -4.045 1.00 14.51 H new HETATM 0 HG21 TBG A 4 17.577 -5.466 -5.791 1.00 14.51 H new HETATM 0 HG13 TBG A 4 14.789 -3.117 -5.862 1.00 21.40 H new HETATM 0 HG12 TBG A 4 16.494 -2.660 -6.081 1.00 21.40 H new HETATM 0 HG11 TBG A 4 15.879 -4.167 -6.800 1.00 21.40 H new HETATM 0 HA TBG A 4 15.018 -3.142 -3.305 1.00 73.13 H new HETATM 0 H TBG A 4 17.376 -2.011 -4.529 1.00 15.43 H new HETATM 79 N TDD A 5 15.678 -4.297 -1.181 1.00 23.20 N HETATM 80 CA TDD A 5 15.990 -4.861 0.128 1.00 75.35 C HETATM 81 CB TDD A 5 15.947 -6.416 0.110 1.00 50.23 C HETATM 82 CG1 TDD A 5 16.236 -6.969 1.516 1.00 73.11 C HETATM 83 CG2 TDD A 5 14.619 -7.016 -0.389 1.00 15.44 C HETATM 84 CG3 TDD A 5 17.050 -6.960 -0.813 1.00 13.12 C HETATM 85 C TDD A 5 15.043 -4.190 1.128 1.00 30.32 C HETATM 86 O TDD A 5 13.825 -4.346 1.045 1.00 71.04 O HETATM 0 HG33 TDD A 5 16.896 -6.585 -1.825 1.00 13.12 H new HETATM 0 HG32 TDD A 5 18.024 -6.632 -0.449 1.00 13.12 H new HETATM 0 HG31 TDD A 5 17.014 -8.049 -0.820 1.00 13.12 H new HETATM 0 HG23 TDD A 5 13.805 -6.686 0.256 1.00 15.44 H new HETATM 0 HG22 TDD A 5 14.430 -6.684 -1.410 1.00 15.44 H new HETATM 0 HG21 TDD A 5 14.680 -8.104 -0.367 1.00 15.44 H new HETATM 0 HG13 TDD A 5 17.224 -6.642 1.839 1.00 73.11 H new HETATM 0 HG12 TDD A 5 15.485 -6.599 2.214 1.00 73.11 H new HETATM 0 HG11 TDD A 5 16.203 -8.058 1.492 1.00 73.11 H new HETATM 0 HA TDD A 5 17.015 -4.652 0.433 1.00 75.35 H new HETATM 98 N TBG A 6 15.605 -3.443 2.079 1.00 65.22 N HETATM 99 CA TBG A 6 14.850 -2.722 3.094 1.00 71.30 C HETATM 100 CB TBG A 6 15.009 -3.348 4.508 1.00 30.24 C HETATM 101 CG1 TBG A 6 14.792 -4.875 4.465 1.00 20.43 C HETATM 102 CG2 TBG A 6 16.393 -3.100 5.131 1.00 2.05 C HETATM 103 CG3 TBG A 6 13.931 -2.772 5.438 1.00 71.40 C HETATM 104 C TBG A 6 15.224 -1.242 2.933 1.00 55.11 C HETATM 105 O TBG A 6 16.405 -0.890 3.031 1.00 4.53 O HETATM 0 HG33 TBG A 6 14.046 -1.690 5.502 1.00 71.40 H new HETATM 0 HG32 TBG A 6 12.944 -3.009 5.042 1.00 71.40 H new HETATM 0 HG31 TBG A 6 14.037 -3.207 6.432 1.00 71.40 H new HETATM 0 HG23 TBG A 6 17.163 -3.533 4.492 1.00 2.05 H new HETATM 0 HG22 TBG A 6 16.562 -2.027 5.226 1.00 2.05 H new HETATM 0 HG21 TBG A 6 16.437 -3.563 6.117 1.00 2.05 H new HETATM 0 HG13 TBG A 6 13.788 -5.090 4.099 1.00 20.43 H new HETATM 0 HG12 TBG A 6 15.526 -5.328 3.798 1.00 20.43 H new HETATM 0 HG11 TBG A 6 14.909 -5.287 5.467 1.00 20.43 H new HETATM 0 HA TBG A 6 13.771 -2.805 2.960 1.00 71.30 H new HETATM 117 N DAL A 7 14.237 -0.395 2.649 1.00 52.44 N HETATM 118 CA DAL A 7 14.370 1.038 2.432 1.00 2.31 C HETATM 119 CB DAL A 7 14.076 1.792 3.733 1.00 21.23 C HETATM 120 C DAL A 7 13.389 1.449 1.332 1.00 13.00 C HETATM 121 O DAL A 7 12.320 0.844 1.210 1.00 32.24 O HETATM 0 HB3 DAL A 7 13.060 1.571 4.060 1.00 21.23 H new HETATM 0 HB2 DAL A 7 14.781 1.478 4.503 1.00 21.23 H new HETATM 0 HB1 DAL A 7 14.177 2.864 3.563 1.00 21.23 H new HETATM 0 HA DAL A 7 15.386 1.284 2.125 1.00 2.31 H new HETATM 127 N TBG A 8 13.673 2.551 0.633 1.00 64.22 N HETATM 128 CA TBG A 8 12.831 3.048 -0.451 1.00 61.42 C HETATM 129 CB TBG A 8 12.780 4.599 -0.483 1.00 51.24 C HETATM 130 CG1 TBG A 8 12.566 5.151 0.939 1.00 52.20 C HETATM 131 CG2 TBG A 8 14.061 5.240 -1.033 1.00 44.12 C HETATM 132 CG3 TBG A 8 11.602 5.067 -1.356 1.00 61.31 C HETATM 133 C TBG A 8 13.317 2.381 -1.746 1.00 1.20 C HETATM 134 O TBG A 8 14.530 2.283 -1.984 1.00 24.51 O HETATM 0 HG33 TBG A 8 11.729 4.691 -2.371 1.00 61.31 H new HETATM 0 HG32 TBG A 8 10.668 4.686 -0.942 1.00 61.31 H new HETATM 0 HG31 TBG A 8 11.573 6.156 -1.374 1.00 61.31 H new HETATM 0 HG23 TBG A 8 14.908 4.954 -0.409 1.00 44.12 H new HETATM 0 HG22 TBG A 8 14.230 4.897 -2.054 1.00 44.12 H new HETATM 0 HG21 TBG A 8 13.956 6.325 -1.027 1.00 44.12 H new HETATM 0 HG13 TBG A 8 11.626 4.771 1.339 1.00 52.20 H new HETATM 0 HG12 TBG A 8 13.388 4.834 1.580 1.00 52.20 H new HETATM 0 HG11 TBG A 8 12.532 6.240 0.905 1.00 52.20 H new HETATM 0 HA TBG A 8 11.786 2.775 -0.304 1.00 61.42 H new HETATM 0 H TBG A 8 14.142 3.208 1.257 1.00 64.22 H new HETATM 146 N TDD A 9 12.385 1.958 -2.596 1.00 73.41 N HETATM 147 CA TDD A 9 12.657 1.291 -3.860 1.00 2.31 C HETATM 148 CB TDD A 9 12.505 2.244 -5.084 1.00 23.24 C HETATM 149 CG1 TDD A 9 11.173 3.017 -5.147 1.00 15.41 C HETATM 150 CG2 TDD A 9 13.636 3.294 -5.059 1.00 73.03 C HETATM 151 CG3 TDD A 9 12.655 1.440 -6.388 1.00 12.41 C HETATM 152 C TDD A 9 11.793 0.029 -3.874 1.00 51.40 C HETATM 153 O TDD A 9 10.612 0.090 -4.211 1.00 30.13 O HETATM 0 HG33 TDD A 9 13.639 0.971 -6.415 1.00 12.41 H new HETATM 0 HG32 TDD A 9 11.885 0.670 -6.431 1.00 12.41 H new HETATM 0 HG31 TDD A 9 12.548 2.109 -7.242 1.00 12.41 H new HETATM 0 HG23 TDD A 9 13.575 3.873 -4.137 1.00 73.03 H new HETATM 0 HG22 TDD A 9 14.601 2.790 -5.108 1.00 73.03 H new HETATM 0 HG21 TDD A 9 13.532 3.962 -5.914 1.00 73.03 H new HETATM 0 HG13 TDD A 9 10.344 2.311 -5.197 1.00 15.41 H new HETATM 0 HG12 TDD A 9 11.069 3.636 -4.256 1.00 15.41 H new HETATM 0 HG11 TDD A 9 11.163 3.652 -6.033 1.00 15.41 H new HETATM 0 HA TDD A 9 13.701 0.990 -3.951 1.00 2.31 H new ATOM 165 N ALA A 10 12.341 -1.108 -3.441 1.00 13.03 N ATOM 166 CA ALA A 10 11.593 -2.355 -3.435 1.00 23.15 C ATOM 167 C ALA A 10 11.944 -3.243 -2.253 1.00 0.01 C ATOM 168 O ALA A 10 13.106 -3.299 -1.848 1.00 73.52 O ATOM 169 CB ALA A 10 11.920 -3.090 -4.734 1.00 13.23 C ATOM 0 H ALA A 10 13.296 -1.186 -3.092 1.00 13.03 H new ATOM 0 HA ALA A 10 10.531 -2.125 -3.350 1.00 23.15 H new ATOM 0 HB1 ALA A 10 11.375 -4.034 -4.765 1.00 13.23 H new ATOM 0 HB2 ALA A 10 11.628 -2.474 -5.584 1.00 13.23 H new ATOM 0 HB3 ALA A 10 12.991 -3.288 -4.780 1.00 13.23 H new ATOM 175 N GLY A 11 11.015 -4.145 -1.940 1.00 43.14 N ATOM 176 CA GLY A 11 11.109 -5.116 -0.871 1.00 2.41 C ATOM 177 C GLY A 11 10.246 -4.653 0.288 1.00 35.11 C ATOM 178 O GLY A 11 9.027 -4.824 0.247 1.00 43.13 O ATOM 0 H GLY A 11 10.137 -4.215 -2.455 1.00 43.14 H new ATOM 0 HA2 GLY A 11 10.779 -6.094 -1.220 1.00 2.41 H new ATOM 0 HA3 GLY A 11 12.145 -5.225 -0.550 1.00 2.41 H new ATOM 182 N ALA A 12 10.864 -4.086 1.322 1.00 71.44 N ATOM 183 CA ALA A 12 10.163 -3.602 2.500 1.00 22.31 C ATOM 184 C ALA A 12 10.590 -2.173 2.808 1.00 61.10 C ATOM 185 O ALA A 12 11.755 -1.824 2.629 1.00 4.31 O ATOM 186 CB ALA A 12 10.462 -4.536 3.674 1.00 31.54 C ATOM 0 H ALA A 12 11.874 -3.950 1.362 1.00 71.44 H new ATOM 0 HA ALA A 12 9.088 -3.596 2.321 1.00 22.31 H new ATOM 0 HB1 ALA A 12 9.940 -4.181 4.563 1.00 31.54 H new ATOM 0 HB2 ALA A 12 10.124 -5.544 3.433 1.00 31.54 H new ATOM 0 HB3 ALA A 12 11.535 -4.549 3.864 1.00 31.54 H new HETATM 192 N TDD A 13 9.716 -1.407 3.452 1.00 24.33 N HETATM 193 CA TDD A 13 9.959 -0.022 3.821 1.00 3.43 C HETATM 194 CB TDD A 13 9.920 0.171 5.363 1.00 34.34 C HETATM 195 CG1 TDD A 13 8.644 -0.361 6.052 1.00 23.31 C HETATM 196 CG2 TDD A 13 11.111 -0.586 5.983 1.00 3.20 C HETATM 197 CG3 TDD A 13 10.099 1.654 5.728 1.00 32.23 C HETATM 198 C TDD A 13 8.985 0.798 2.980 1.00 34.43 C HETATM 199 O TDD A 13 7.838 1.018 3.366 1.00 73.22 O HETATM 0 HG33 TDD A 13 11.059 2.008 5.352 1.00 32.23 H new HETATM 0 HG32 TDD A 13 9.296 2.239 5.279 1.00 32.23 H new HETATM 0 HG31 TDD A 13 10.069 1.768 6.812 1.00 32.23 H new HETATM 0 HG23 TDD A 13 11.035 -1.646 5.740 1.00 3.20 H new HETATM 0 HG22 TDD A 13 12.043 -0.188 5.583 1.00 3.20 H new HETATM 0 HG21 TDD A 13 11.098 -0.460 7.066 1.00 3.20 H new HETATM 0 HG13 TDD A 13 7.772 0.154 5.650 1.00 23.31 H new HETATM 0 HG12 TDD A 13 8.550 -1.431 5.868 1.00 23.31 H new HETATM 0 HG11 TDD A 13 8.708 -0.182 7.125 1.00 23.31 H new HETATM 0 HA TDD A 13 10.965 0.331 3.594 1.00 3.43 H new ATOM 211 N ALA A 14 9.437 1.234 1.806 1.00 11.34 N ATOM 212 CA ALA A 14 8.605 2.008 0.910 1.00 53.51 C ATOM 213 C ALA A 14 8.914 1.687 -0.544 1.00 73.42 C ATOM 214 O ALA A 14 10.043 1.317 -0.880 1.00 53.23 O ATOM 215 CB ALA A 14 8.813 3.498 1.193 1.00 14.20 C ATOM 0 H ALA A 14 10.380 1.059 1.459 1.00 11.34 H new ATOM 0 HA ALA A 14 7.561 1.748 1.084 1.00 53.51 H new ATOM 0 HB1 ALA A 14 8.189 4.087 0.521 1.00 14.20 H new ATOM 0 HB2 ALA A 14 8.539 3.714 2.226 1.00 14.20 H new ATOM 0 HB3 ALA A 14 9.860 3.756 1.034 1.00 14.20 H new HETATM 221 N MND A 15 7.948 1.936 -1.419 1.00 33.32 N HETATM 222 CA MND A 15 8.067 1.719 -2.852 1.00 23.50 C HETATM 223 CB MND A 15 7.854 3.017 -3.660 1.00 1.54 C HETATM 224 CG MND A 15 6.704 3.937 -3.232 1.00 20.44 C HETATM 225 OD1 MND A 15 6.050 3.738 -2.221 1.00 54.15 O HETATM 226 ND2 MND A 15 6.708 5.185 -3.722 1.00 71.43 N HETATM 227 CE2 MND A 15 5.728 6.209 -3.368 1.00 40.04 C HETATM 228 C MND A 15 7.191 0.571 -3.340 1.00 3.43 C HETATM 229 O MND A 15 5.966 0.687 -3.353 1.00 3.42 O HETATM 0 HE23 MND A 15 4.730 5.868 -3.642 1.00 40.04 H new HETATM 0 HE22 MND A 15 5.766 6.393 -2.294 1.00 40.04 H new HETATM 0 HE21 MND A 15 5.956 7.131 -3.903 1.00 40.04 H new HETATM 0 HD2 MND A 15 7.442 5.436 -4.384 1.00 71.43 H new HETATM 0 HB3 MND A 15 8.778 3.593 -3.620 1.00 1.54 H new HETATM 0 HB2 MND A 15 7.694 2.742 -4.703 1.00 1.54 H new HETATM 0 HA MND A 15 9.097 1.412 -3.036 1.00 23.50 H new HETATM 238 N HVA A 16 7.818 -0.572 -3.646 1.00 4.14 N HETATM 239 CA HVA A 16 7.149 -1.754 -4.174 1.00 4.44 C HETATM 240 CB HVA A 16 7.534 -1.884 -5.684 1.00 70.31 C HETATM 241 CG1 HVA A 16 6.679 -2.951 -6.377 1.00 64.21 C HETATM 242 CG2 HVA A 16 7.402 -0.546 -6.441 1.00 44.23 C HETATM 243 OG3 HVA A 16 8.889 -2.220 -5.902 1.00 24.33 O HETATM 244 C HVA A 16 7.388 -3.015 -3.318 1.00 0.23 C HETATM 245 O HVA A 16 8.506 -3.543 -3.281 1.00 11.43 O HETATM 0 HOG3 HVA A 16 9.211 -2.775 -5.162 1.00 24.33 H new HETATM 0 HG23 HVA A 16 6.371 -0.197 -6.385 1.00 44.23 H new HETATM 0 HG22 HVA A 16 8.061 0.195 -5.988 1.00 44.23 H new HETATM 0 HG21 HVA A 16 7.681 -0.690 -7.485 1.00 44.23 H new HETATM 0 HG13 HVA A 16 6.836 -3.914 -5.892 1.00 64.21 H new HETATM 0 HG12 HVA A 16 5.627 -2.676 -6.307 1.00 64.21 H new HETATM 0 HG11 HVA A 16 6.966 -3.022 -7.426 1.00 64.21 H new HETATM 0 HA HVA A 16 6.067 -1.642 -4.113 1.00 4.44 H new ATOM 255 N GLY A 17 6.334 -3.567 -2.704 1.00 40.43 N ATOM 256 CA GLY A 17 6.405 -4.775 -1.885 1.00 63.04 C ATOM 257 C GLY A 17 5.619 -4.659 -0.585 1.00 5.15 C ATOM 258 O GLY A 17 4.481 -5.134 -0.496 1.00 31.42 O ATOM 0 H GLY A 17 5.394 -3.177 -2.766 1.00 40.43 H new ATOM 0 HA2 GLY A 17 6.024 -5.620 -2.459 1.00 63.04 H new ATOM 0 HA3 GLY A 17 7.448 -4.990 -1.655 1.00 63.04 H new ATOM 262 N ALA A 18 6.225 -4.080 0.450 1.00 11.12 N ATOM 263 CA ALA A 18 5.583 -3.916 1.749 1.00 73.25 C ATOM 264 C ALA A 18 5.989 -2.609 2.429 1.00 14.30 C ATOM 265 O ALA A 18 7.127 -2.151 2.294 1.00 51.23 O ATOM 266 CB ALA A 18 5.945 -5.118 2.633 1.00 64.42 C ATOM 0 H ALA A 18 7.175 -3.712 0.410 1.00 11.12 H new ATOM 0 HA ALA A 18 4.504 -3.870 1.600 1.00 73.25 H new ATOM 0 HB1 ALA A 18 5.471 -5.008 3.608 1.00 64.42 H new ATOM 0 HB2 ALA A 18 5.595 -6.036 2.161 1.00 64.42 H new ATOM 0 HB3 ALA A 18 7.027 -5.165 2.758 1.00 64.42 H new ATOM 272 N GLY A 19 5.143 -2.169 3.360 1.00 62.14 N ATOM 273 CA GLY A 19 5.301 -0.963 4.152 1.00 35.04 C ATOM 274 C GLY A 19 4.356 0.099 3.614 1.00 71.50 C ATOM 275 O GLY A 19 3.151 -0.001 3.852 1.00 72.03 O ATOM 0 H GLY A 19 4.287 -2.674 3.589 1.00 62.14 H new ATOM 0 HA2 GLY A 19 5.082 -1.168 5.200 1.00 35.04 H new ATOM 0 HA3 GLY A 19 6.332 -0.611 4.104 1.00 35.04 H new HETATM 279 N TBG A 20 4.863 1.085 2.877 1.00 32.14 N HETATM 280 CA TBG A 20 4.046 2.150 2.304 1.00 62.51 C HETATM 281 CB TBG A 20 4.157 3.464 3.126 1.00 10.21 C HETATM 282 CG1 TBG A 20 3.339 4.571 2.437 1.00 54.32 C HETATM 283 CG2 TBG A 20 3.531 3.272 4.522 1.00 71.13 C HETATM 284 CG3 TBG A 20 5.607 3.936 3.356 1.00 30.14 C HETATM 285 C TBG A 20 4.382 2.254 0.811 1.00 3.24 C HETATM 286 O TBG A 20 5.527 2.525 0.443 1.00 73.50 O HETATM 0 HG33 TBG A 20 6.158 3.168 3.899 1.00 30.14 H new HETATM 0 HG32 TBG A 20 6.088 4.116 2.395 1.00 30.14 H new HETATM 0 HG31 TBG A 20 5.602 4.858 3.937 1.00 30.14 H new HETATM 0 HG23 TBG A 20 2.480 3.005 4.416 1.00 71.13 H new HETATM 0 HG22 TBG A 20 4.056 2.476 5.050 1.00 71.13 H new HETATM 0 HG21 TBG A 20 3.615 4.199 5.089 1.00 71.13 H new HETATM 0 HG13 TBG A 20 3.726 4.738 1.432 1.00 54.32 H new HETATM 0 HG12 TBG A 20 2.294 4.267 2.377 1.00 54.32 H new HETATM 0 HG11 TBG A 20 3.417 5.493 3.013 1.00 54.32 H new HETATM 0 HA TBG A 20 2.982 1.920 2.369 1.00 62.51 H new HETATM 298 N MND A 21 3.376 2.088 -0.042 1.00 12.32 N HETATM 299 CA MND A 21 3.473 2.137 -1.495 1.00 52.43 C HETATM 300 CB MND A 21 2.993 3.496 -2.023 1.00 15.10 C HETATM 301 CG MND A 21 2.951 3.570 -3.558 1.00 24.20 C HETATM 302 OD1 MND A 21 3.823 3.052 -4.257 1.00 62.43 O HETATM 303 ND2 MND A 21 1.927 4.208 -4.127 1.00 51.45 N HETATM 304 CE2 MND A 21 1.798 4.456 -5.558 1.00 15.11 C HETATM 305 C MND A 21 2.588 1.042 -2.059 1.00 11.34 C HETATM 306 O MND A 21 1.545 0.717 -1.489 1.00 23.35 O HETATM 0 HE23 MND A 21 2.643 5.053 -5.901 1.00 15.11 H new HETATM 0 HE22 MND A 21 1.785 3.506 -6.092 1.00 15.11 H new HETATM 0 HE21 MND A 21 0.870 4.994 -5.752 1.00 15.11 H new HETATM 0 HD2 MND A 21 1.182 4.546 -3.518 1.00 51.45 H new HETATM 0 HB3 MND A 21 1.998 3.700 -1.629 1.00 15.10 H new HETATM 0 HB2 MND A 21 3.652 4.278 -1.646 1.00 15.10 H new HETATM 0 HA MND A 21 4.511 1.997 -1.798 1.00 52.43 H new HETATM 315 N LMQ A 22 2.969 0.483 -3.193 1.00 71.25 N HETATM 316 CA LMQ A 22 2.213 -0.564 -3.844 1.00 31.44 C HETATM 317 CB LMQ A 22 2.403 -0.539 -5.375 1.00 5.25 C HETATM 318 CB2 LMQ A 22 1.497 0.466 -6.105 1.00 10.02 C HETATM 319 CG LMQ A 22 3.874 -0.317 -5.786 1.00 44.41 C HETATM 320 CD LMQ A 22 4.106 -0.244 -7.284 1.00 53.30 C HETATM 321 OE1 LMQ A 22 4.502 0.791 -7.812 1.00 63.53 O HETATM 322 NE2 LMQ A 22 3.678 -1.235 -8.035 1.00 13.32 N HETATM 323 C LMQ A 22 2.604 -1.910 -3.218 1.00 72.23 C HETATM 324 O LMQ A 22 3.738 -2.375 -3.352 1.00 12.10 O HETATM 0 HE22 LMQ A 22 3.822 -1.209 -9.044 1.00 13.32 H new HETATM 0 HE21 LMQ A 22 3.202 -2.030 -7.608 1.00 13.32 H new HETATM 0 HB23 LMQ A 22 0.452 0.218 -5.916 1.00 10.02 H new HETATM 0 HB22 LMQ A 22 1.703 1.473 -5.741 1.00 10.02 H new HETATM 0 HB21 LMQ A 22 1.693 0.421 -7.176 1.00 10.02 H new HETATM 0 HG3 LMQ A 22 4.229 0.607 -5.331 1.00 44.41 H new HETATM 0 HG2 LMQ A 22 4.478 -1.127 -5.377 1.00 44.41 H new HETATM 0 HB3 LMQ A 22 2.096 -1.535 -5.695 1.00 5.25 H new HETATM 0 HA LMQ A 22 1.147 -0.402 -3.685 1.00 31.44 H new HETATM 0 H LMQ A 22 3.537 1.123 -3.748 1.00 71.25 H new HETATM 335 N DHV A 23 1.674 -2.499 -2.470 1.00 60.14 N HETATM 336 CA DHV A 23 1.804 -3.778 -1.805 1.00 52.04 C HETATM 337 CB DHV A 23 1.334 -4.933 -2.768 1.00 52.51 C HETATM 338 CG1 DHV A 23 0.345 -5.930 -2.139 1.00 20.40 C HETATM 339 CG2 DHV A 23 0.695 -4.485 -4.103 1.00 2.20 C HETATM 340 OG3 DHV A 23 2.468 -5.681 -3.144 1.00 2.44 O HETATM 341 C DHV A 23 1.040 -3.751 -0.469 1.00 55.45 C HETATM 342 O DHV A 23 -0.068 -3.201 -0.379 1.00 53.23 O HETATM 0 HOG3 DHV A 23 2.197 -6.407 -3.743 1.00 2.44 H new HETATM 0 HG23 DHV A 23 -0.190 -3.883 -3.899 1.00 2.20 H new HETATM 0 HG22 DHV A 23 1.414 -3.893 -4.670 1.00 2.20 H new HETATM 0 HG21 DHV A 23 0.411 -5.363 -4.683 1.00 2.20 H new HETATM 0 HG13 DHV A 23 0.809 -6.408 -1.276 1.00 20.40 H new HETATM 0 HG12 DHV A 23 -0.553 -5.400 -1.821 1.00 20.40 H new HETATM 0 HG11 DHV A 23 0.077 -6.689 -2.874 1.00 20.40 H new HETATM 0 HA DHV A 23 2.849 -3.977 -1.566 1.00 52.04 H new ATOM 352 N ALA A 24 1.601 -4.433 0.535 1.00 44.33 N ATOM 353 CA ALA A 24 1.005 -4.579 1.857 1.00 21.34 C ATOM 354 C ALA A 24 1.467 -3.596 2.940 1.00 11.43 C ATOM 355 O ALA A 24 2.629 -3.607 3.368 1.00 74.13 O ATOM 356 CB ALA A 24 1.239 -6.025 2.313 1.00 5.32 C ATOM 0 H ALA A 24 2.500 -4.906 0.444 1.00 44.33 H new ATOM 0 HA ALA A 24 -0.050 -4.333 1.739 1.00 21.34 H new ATOM 0 HB1 ALA A 24 0.804 -6.169 3.302 1.00 5.32 H new ATOM 0 HB2 ALA A 24 0.770 -6.710 1.607 1.00 5.32 H new ATOM 0 HB3 ALA A 24 2.310 -6.225 2.355 1.00 5.32 H new ATOM 362 N GLY A 25 0.485 -2.937 3.564 1.00 22.40 N ATOM 363 CA GLY A 25 0.663 -1.977 4.644 1.00 0.32 C ATOM 364 C GLY A 25 -0.224 -0.767 4.399 1.00 0.03 C ATOM 365 O GLY A 25 -1.292 -0.644 5.000 1.00 64.44 O ATOM 0 H GLY A 25 -0.495 -3.068 3.315 1.00 22.40 H new ATOM 0 HA2 GLY A 25 0.412 -2.438 5.599 1.00 0.32 H new ATOM 0 HA3 GLY A 25 1.707 -1.670 4.703 1.00 0.32 H new ATOM 369 N GLY A 26 0.241 0.160 3.573 1.00 3.02 N ATOM 370 CA GLY A 26 -0.485 1.364 3.206 1.00 14.14 C ATOM 371 C GLY A 26 -0.153 1.737 1.770 1.00 0.05 C ATOM 372 O GLY A 26 0.930 1.394 1.296 1.00 40.42 O ATOM 0 H GLY A 26 1.157 0.092 3.129 1.00 3.02 H new ATOM 0 HA2 GLY A 26 -1.558 1.202 3.312 1.00 14.14 H new ATOM 0 HA3 GLY A 26 -0.218 2.181 3.876 1.00 14.14 H new HETATM 376 N MND A 27 -0.998 2.540 1.134 1.00 3.33 N HETATM 377 CA MND A 27 -0.837 3.028 -0.227 1.00 33.43 C HETATM 378 CB MND A 27 -1.137 4.538 -0.237 1.00 62.41 C HETATM 379 CG MND A 27 -0.861 5.148 -1.608 1.00 22.44 C HETATM 380 OD1 MND A 27 0.299 5.327 -1.983 1.00 25.41 O HETATM 381 ND2 MND A 27 -1.891 5.460 -2.391 1.00 22.21 N HETATM 382 CE2 MND A 27 -1.716 6.008 -3.722 1.00 13.34 C HETATM 383 C MND A 27 -1.754 2.279 -1.194 1.00 3.33 C HETATM 384 O MND A 27 -2.974 2.476 -1.160 1.00 60.12 O HETATM 0 HE23 MND A 27 -1.170 6.949 -3.659 1.00 13.34 H new HETATM 0 HE22 MND A 27 -1.155 5.303 -4.335 1.00 13.34 H new HETATM 0 HE21 MND A 27 -2.692 6.185 -4.174 1.00 13.34 H new HETATM 0 HD2 MND A 27 -2.837 5.308 -2.042 1.00 22.21 H new HETATM 0 HB3 MND A 27 -2.179 4.706 0.035 1.00 62.41 H new HETATM 0 HB2 MND A 27 -0.527 5.037 0.515 1.00 62.41 H new HETATM 0 HA MND A 27 0.185 2.853 -0.562 1.00 33.43 H new HETATM 0 H MND A 27 -1.268 3.183 1.878 1.00 3.33 H new ATOM 393 N ILE A 28 -1.235 1.301 -1.949 1.00 10.42 N ATOM 394 CA ILE A 28 -2.057 0.587 -2.913 1.00 73.13 C ATOM 395 C ILE A 28 -1.928 -0.916 -2.740 1.00 64.44 C ATOM 396 O ILE A 28 -0.827 -1.442 -2.840 1.00 60.31 O ATOM 397 CB ILE A 28 -1.631 1.037 -4.322 1.00 72.13 C ATOM 398 CG1 ILE A 28 -1.725 2.571 -4.461 1.00 53.32 C ATOM 399 CG2 ILE A 28 -2.399 0.245 -5.399 1.00 34.32 C ATOM 400 CD1 ILE A 28 -1.691 3.082 -5.896 1.00 74.21 C ATOM 0 H ILE A 28 -0.263 0.995 -1.907 1.00 10.42 H new ATOM 0 HA ILE A 28 -3.110 0.822 -2.756 1.00 73.13 H new ATOM 0 HB ILE A 28 -0.579 0.800 -4.482 1.00 72.13 H new ATOM 0 HG12 ILE A 28 -2.648 2.909 -3.991 1.00 53.32 H new ATOM 0 HG13 ILE A 28 -0.902 3.024 -3.909 1.00 53.32 H new ATOM 0 HG21 ILE A 28 -2.084 0.577 -6.388 1.00 34.32 H new ATOM 0 HG22 ILE A 28 -2.187 -0.819 -5.289 1.00 34.32 H new ATOM 0 HG23 ILE A 28 -3.469 0.416 -5.282 1.00 34.32 H new ATOM 0 HD11 ILE A 28 -1.762 4.170 -5.897 1.00 74.21 H new ATOM 0 HD12 ILE A 28 -0.756 2.779 -6.368 1.00 74.21 H new ATOM 0 HD13 ILE A 28 -2.530 2.663 -6.451 1.00 74.21 H new HETATM 412 O HTN A 29 -5.084 -3.501 -1.340 1.00 54.23 O HETATM 413 C HTN A 29 -3.858 -3.533 -1.250 1.00 55.01 C HETATM 414 CE HTN A 29 -2.935 -7.069 -5.522 1.00 43.30 C HETATM 415 N HTN A 29 -3.027 -1.647 -2.586 1.00 1.33 N HETATM 416 CA HTN A 29 -3.006 -3.109 -2.442 1.00 73.10 C HETATM 417 CB HTN A 29 -3.478 -3.705 -3.779 1.00 40.15 C HETATM 418 OG HTN A 29 -2.630 -3.190 -4.805 1.00 71.10 O HETATM 419 CG HTN A 29 -3.418 -5.236 -3.889 1.00 23.11 C HETATM 420 OD1 HTN A 29 -3.750 -6.003 -2.991 1.00 30.12 O HETATM 421 ND2 HTN A 29 -3.029 -5.685 -5.076 1.00 13.34 N HETATM 0 HD22 HTN A 29 -2.764 -4.975 -5.759 1.00 13.34 H new HETATM 0 HOG HTN A 29 -3.147 -3.073 -5.629 1.00 71.10 H new HETATM 0 HE3 HTN A 29 -2.236 -7.610 -4.884 1.00 43.30 H new HETATM 0 HE2 HTN A 29 -3.917 -7.538 -5.463 1.00 43.30 H new HETATM 0 HE1 HTN A 29 -2.582 -7.096 -6.553 1.00 43.30 H new HETATM 0 HB3 HTN A 29 -4.528 -3.428 -3.867 1.00 40.15 H new HETATM 0 HA HTN A 29 -2.005 -3.484 -2.231 1.00 73.10 H new HETATM 0 H HTN A 29 -3.565 -1.078 -1.932 1.00 1.33 H new HETATM 430 N TBG A 30 -3.221 -3.849 -0.117 1.00 24.23 N HETATM 431 CA TBG A 30 -3.911 -4.263 1.103 1.00 5.14 C HETATM 432 CB TBG A 30 -3.716 -5.783 1.397 1.00 45.23 C HETATM 433 CG1 TBG A 30 -2.284 -6.146 1.830 1.00 60.32 C HETATM 434 CG2 TBG A 30 -4.691 -6.224 2.506 1.00 72.41 C HETATM 435 CG3 TBG A 30 -3.999 -6.644 0.150 1.00 13.20 C HETATM 436 C TBG A 30 -3.479 -3.335 2.248 1.00 11.04 C HETATM 437 O TBG A 30 -2.284 -3.029 2.374 1.00 42.31 O HETATM 0 HG33 TBG A 30 -5.027 -6.486 -0.175 1.00 13.20 H new HETATM 0 HG32 TBG A 30 -3.317 -6.359 -0.651 1.00 13.20 H new HETATM 0 HG31 TBG A 30 -3.853 -7.696 0.394 1.00 13.20 H new HETATM 0 HG23 TBG A 30 -4.494 -5.652 3.412 1.00 72.41 H new HETATM 0 HG22 TBG A 30 -5.716 -6.047 2.181 1.00 72.41 H new HETATM 0 HG21 TBG A 30 -4.554 -7.286 2.710 1.00 72.41 H new HETATM 0 HG13 TBG A 30 -1.585 -5.875 1.039 1.00 60.32 H new HETATM 0 HG12 TBG A 30 -2.030 -5.603 2.740 1.00 60.32 H new HETATM 0 HG11 TBG A 30 -2.221 -7.218 2.018 1.00 60.32 H new HETATM 0 HA TBG A 30 -4.989 -4.157 0.981 1.00 5.14 H new HETATM 449 N DHV A 31 -4.427 -2.873 3.071 1.00 43.25 N HETATM 450 CA DHV A 31 -4.165 -2.004 4.214 1.00 42.41 C HETATM 451 CB DHV A 31 -4.211 -2.830 5.532 1.00 12.25 C HETATM 452 CG1 DHV A 31 -3.038 -3.820 5.565 1.00 24.14 C HETATM 453 CG2 DHV A 31 -4.087 -1.982 6.804 1.00 41.41 C HETATM 454 OG3 DHV A 31 -5.401 -3.587 5.647 1.00 72.02 O HETATM 455 C DHV A 31 -5.051 -0.754 4.167 1.00 1.22 C HETATM 456 O DHV A 31 -6.155 -0.738 4.713 1.00 31.52 O HETATM 0 HOG3 DHV A 31 -6.017 -3.136 6.262 1.00 72.02 H new HETATM 0 HG23 DHV A 31 -3.138 -1.446 6.793 1.00 41.41 H new HETATM 0 HG22 DHV A 31 -4.907 -1.265 6.845 1.00 41.41 H new HETATM 0 HG21 DHV A 31 -4.128 -2.631 7.679 1.00 41.41 H new HETATM 0 HG13 DHV A 31 -3.109 -4.496 4.713 1.00 24.14 H new HETATM 0 HG12 DHV A 31 -2.097 -3.271 5.516 1.00 24.14 H new HETATM 0 HG11 DHV A 31 -3.074 -4.396 6.490 1.00 24.14 H new HETATM 0 HA DHV A 31 -3.152 -1.604 4.171 1.00 42.41 H new ATOM 466 N GLY A 32 -4.520 0.365 3.678 1.00 31.12 N ATOM 467 CA GLY A 32 -5.261 1.613 3.580 1.00 45.04 C ATOM 468 C GLY A 32 -4.805 2.370 2.352 1.00 61.44 C ATOM 469 O GLY A 32 -3.597 2.547 2.190 1.00 30.52 O ATOM 0 H GLY A 32 -3.560 0.428 3.338 1.00 31.12 H new ATOM 0 HA2 GLY A 32 -6.330 1.411 3.520 1.00 45.04 H new ATOM 0 HA3 GLY A 32 -5.100 2.216 4.474 1.00 45.04 H new HETATM 473 N MND A 33 -5.740 2.919 1.590 1.00 15.11 N HETATM 474 CA MND A 33 -5.523 3.673 0.368 1.00 54.13 C HETATM 475 CB MND A 33 -5.906 5.137 0.560 1.00 33.31 C HETATM 476 CG MND A 33 -5.553 5.996 -0.655 1.00 13.04 C HETATM 477 OD1 MND A 33 -4.738 5.618 -1.502 1.00 33.41 O HETATM 478 ND2 MND A 33 -6.089 7.217 -0.684 1.00 65.23 N HETATM 479 CE2 MND A 33 -5.579 8.331 -1.476 1.00 21.21 C HETATM 480 C MND A 33 -6.403 3.030 -0.691 1.00 75.20 C HETATM 481 O MND A 33 -7.575 2.754 -0.398 1.00 43.12 O HETATM 0 HE23 MND A 33 -4.555 8.553 -1.175 1.00 21.21 H new HETATM 0 HE22 MND A 33 -5.596 8.064 -2.533 1.00 21.21 H new HETATM 0 HE21 MND A 33 -6.204 9.209 -1.313 1.00 21.21 H new HETATM 0 HD2 MND A 33 -6.916 7.384 -0.111 1.00 65.23 H new HETATM 0 HB3 MND A 33 -6.977 5.207 0.753 1.00 33.31 H new HETATM 0 HB2 MND A 33 -5.397 5.530 1.440 1.00 33.31 H new HETATM 0 HA MND A 33 -4.472 3.654 0.078 1.00 54.13 H new ATOM 490 N ILE A 34 -5.871 2.700 -1.868 1.00 1.15 N ATOM 491 CA ILE A 34 -6.680 2.073 -2.910 1.00 2.52 C ATOM 492 C ILE A 34 -6.381 0.579 -2.977 1.00 60.34 C ATOM 493 O ILE A 34 -5.231 0.158 -3.065 1.00 40.45 O ATOM 494 CB ILE A 34 -6.619 2.839 -4.246 1.00 44.50 C ATOM 495 CG1 ILE A 34 -7.529 2.119 -5.265 1.00 32.45 C ATOM 496 CG2 ILE A 34 -5.205 3.073 -4.781 1.00 34.51 C ATOM 497 CD1 ILE A 34 -8.052 3.036 -6.367 1.00 74.24 C ATOM 0 H ILE A 34 -4.895 2.855 -2.121 1.00 1.15 H new ATOM 0 HA ILE A 34 -7.735 2.144 -2.646 1.00 2.52 H new ATOM 0 HB ILE A 34 -6.987 3.849 -4.068 1.00 44.50 H new ATOM 0 HG12 ILE A 34 -6.974 1.298 -5.719 1.00 32.45 H new ATOM 0 HG13 ILE A 34 -8.375 1.679 -4.737 1.00 32.45 H new ATOM 0 HG21 ILE A 34 -5.258 3.618 -5.723 1.00 34.51 H new ATOM 0 HG22 ILE A 34 -4.634 3.654 -4.057 1.00 34.51 H new ATOM 0 HG23 ILE A 34 -4.714 2.113 -4.944 1.00 34.51 H new ATOM 0 HD11 ILE A 34 -8.684 2.464 -7.047 1.00 74.24 H new ATOM 0 HD12 ILE A 34 -8.634 3.843 -5.923 1.00 74.24 H new ATOM 0 HD13 ILE A 34 -7.212 3.456 -6.920 1.00 74.24 H new HETATM 509 N MND A 35 -7.429 -0.237 -2.957 1.00 54.01 N HETATM 510 CA MND A 35 -7.318 -1.688 -3.004 1.00 1.43 C HETATM 511 CB MND A 35 -7.502 -2.191 -4.437 1.00 2.22 C HETATM 512 CG MND A 35 -7.696 -3.705 -4.476 1.00 74.53 C HETATM 513 OD1 MND A 35 -6.743 -4.458 -4.664 1.00 43.21 O HETATM 514 ND2 MND A 35 -8.934 -4.171 -4.268 1.00 44.13 N HETATM 515 CE2 MND A 35 -9.263 -5.579 -4.120 1.00 21.34 C HETATM 516 C MND A 35 -8.338 -2.272 -2.039 1.00 62.12 C HETATM 517 O MND A 35 -9.544 -2.133 -2.265 1.00 24.31 O HETATM 0 HE23 MND A 35 -8.974 -6.117 -5.023 1.00 21.34 H new HETATM 0 HE22 MND A 35 -8.726 -5.990 -3.265 1.00 21.34 H new HETATM 0 HE21 MND A 35 -10.336 -5.687 -3.961 1.00 21.34 H new HETATM 0 HD2 MND A 35 -9.695 -3.494 -4.210 1.00 44.13 H new HETATM 0 HB3 MND A 35 -8.364 -1.701 -4.888 1.00 2.22 H new HETATM 0 HB2 MND A 35 -6.632 -1.919 -5.034 1.00 2.22 H new HETATM 0 HA MND A 35 -6.325 -2.013 -2.695 1.00 1.43 H new ATOM 526 N VAL A 36 -7.875 -2.887 -0.955 1.00 30.50 N ATOM 527 CA VAL A 36 -8.727 -3.486 0.058 1.00 4.45 C ATOM 528 C VAL A 36 -8.182 -3.109 1.439 1.00 25.40 C ATOM 529 O VAL A 36 -6.987 -3.228 1.714 1.00 31.41 O ATOM 530 CB VAL A 36 -8.920 -4.996 -0.213 1.00 43.01 C ATOM 531 CG1 VAL A 36 -7.616 -5.762 -0.464 1.00 54.23 C ATOM 532 CG2 VAL A 36 -9.701 -5.688 0.913 1.00 54.03 C ATOM 0 H VAL A 36 -6.879 -2.983 -0.756 1.00 30.50 H new ATOM 0 HA VAL A 36 -9.742 -3.091 0.022 1.00 4.45 H new ATOM 0 HB VAL A 36 -9.498 -5.028 -1.136 1.00 43.01 H new ATOM 0 HG11 VAL A 36 -7.841 -6.813 -0.645 1.00 54.23 H new ATOM 0 HG12 VAL A 36 -7.110 -5.344 -1.334 1.00 54.23 H new ATOM 0 HG13 VAL A 36 -6.969 -5.675 0.409 1.00 54.23 H new ATOM 0 HG21 VAL A 36 -9.813 -6.747 0.681 1.00 54.03 H new ATOM 0 HG22 VAL A 36 -9.159 -5.578 1.852 1.00 54.03 H new ATOM 0 HG23 VAL A 36 -10.686 -5.231 1.007 1.00 54.03 H new HETATM 542 O HTN A 37 -10.780 -1.216 4.507 1.00 32.51 O HETATM 543 C HTN A 37 -9.652 -1.061 4.025 1.00 51.44 C HETATM 544 CE HTN A 37 -9.824 -2.690 8.358 1.00 61.23 C HETATM 545 N HTN A 37 -9.074 -2.678 2.324 1.00 3.25 N HETATM 546 CA HTN A 37 -8.777 -2.262 3.678 1.00 12.13 C HETATM 547 CB HTN A 37 -8.969 -3.410 4.670 1.00 73.33 C HETATM 548 OG HTN A 37 -8.006 -4.434 4.462 1.00 13.41 O HETATM 549 CG HTN A 37 -8.803 -2.894 6.107 1.00 74.32 C HETATM 550 OD1 HTN A 37 -7.687 -2.559 6.509 1.00 64.42 O HETATM 551 ND2 HTN A 37 -9.843 -2.975 6.927 1.00 24.21 N HETATM 0 HD22 HTN A 37 -10.734 -3.262 6.522 1.00 24.21 H new HETATM 0 HOG HTN A 37 -7.144 -4.153 4.834 1.00 13.41 H new HETATM 0 HE3 HTN A 37 -9.120 -3.359 8.853 1.00 61.23 H new HETATM 0 HE2 HTN A 37 -9.516 -1.657 8.519 1.00 61.23 H new HETATM 0 HE1 HTN A 37 -10.821 -2.841 8.772 1.00 61.23 H new HETATM 0 HB3 HTN A 37 -9.970 -3.812 4.516 1.00 73.33 H new HETATM 0 HA HTN A 37 -7.729 -1.971 3.747 1.00 12.13 H new HETATM 0 H HTN A 37 -9.775 -2.177 1.779 1.00 3.25 H new ATOM 560 N ALA A 38 -9.120 0.140 3.812 1.00 34.24 N ATOM 561 CA ALA A 38 -9.820 1.381 4.076 1.00 11.14 C ATOM 562 C ALA A 38 -9.409 2.407 3.030 1.00 34.42 C ATOM 563 O ALA A 38 -8.214 2.548 2.791 1.00 73.41 O ATOM 564 CB ALA A 38 -9.466 1.889 5.481 1.00 53.21 C ATOM 0 H ALA A 38 -8.177 0.274 3.446 1.00 34.24 H new ATOM 0 HA ALA A 38 -10.897 1.218 4.026 1.00 11.14 H new ATOM 0 HB1 ALA A 38 -9.995 2.822 5.674 1.00 53.21 H new ATOM 0 HB2 ALA A 38 -9.760 1.145 6.222 1.00 53.21 H new ATOM 0 HB3 ALA A 38 -8.392 2.061 5.546 1.00 53.21 H new HETATM 570 N MND A 39 -10.338 3.190 2.490 1.00 73.14 N HETATM 571 CA MND A 39 -10.023 4.211 1.494 1.00 35.31 C HETATM 572 CB MND A 39 -10.025 5.594 2.148 1.00 30.34 C HETATM 573 CG MND A 39 -9.310 6.619 1.269 1.00 34.43 C HETATM 574 OD1 MND A 39 -8.288 7.178 1.655 1.00 14.24 O HETATM 575 ND2 MND A 39 -9.862 6.935 0.094 1.00 44.24 N HETATM 576 CE2 MND A 39 -9.268 7.835 -0.888 1.00 13.03 C HETATM 577 C MND A 39 -10.975 4.109 0.309 1.00 24.00 C HETATM 578 O MND A 39 -12.011 4.790 0.262 1.00 24.44 O HETATM 0 HE23 MND A 39 -9.132 8.820 -0.443 1.00 13.03 H new HETATM 0 HE22 MND A 39 -8.301 7.442 -1.203 1.00 13.03 H new HETATM 0 HE21 MND A 39 -9.927 7.916 -1.753 1.00 13.03 H new HETATM 0 HD2 MND A 39 -10.764 6.517 -0.133 1.00 44.24 H new HETATM 0 HB3 MND A 39 -11.052 5.915 2.324 1.00 30.34 H new HETATM 0 HB2 MND A 39 -9.536 5.540 3.121 1.00 30.34 H new HETATM 0 HA MND A 39 -9.020 4.047 1.099 1.00 35.31 H new ATOM 587 N VAL A 40 -10.578 3.343 -0.705 1.00 3.35 N ATOM 588 CA VAL A 40 -11.373 3.123 -1.902 1.00 55.43 C ATOM 589 C VAL A 40 -11.126 1.683 -2.376 1.00 70.44 C ATOM 590 O VAL A 40 -9.992 1.193 -2.330 1.00 21.42 O ATOM 591 CB VAL A 40 -11.118 4.257 -2.929 1.00 42.55 C ATOM 592 CG1 VAL A 40 -9.635 4.592 -3.121 1.00 21.30 C ATOM 593 CG2 VAL A 40 -11.729 3.985 -4.312 1.00 31.15 C ATOM 0 H VAL A 40 -9.683 2.853 -0.714 1.00 3.35 H new ATOM 0 HA VAL A 40 -12.446 3.191 -1.721 1.00 55.43 H new ATOM 0 HB VAL A 40 -11.621 5.112 -2.478 1.00 42.55 H new ATOM 0 HG11 VAL A 40 -9.535 5.393 -3.853 1.00 21.30 H new ATOM 0 HG12 VAL A 40 -9.209 4.913 -2.171 1.00 21.30 H new ATOM 0 HG13 VAL A 40 -9.105 3.708 -3.476 1.00 21.30 H new ATOM 0 HG21 VAL A 40 -11.510 4.820 -4.977 1.00 31.15 H new ATOM 0 HG22 VAL A 40 -11.302 3.071 -4.725 1.00 31.15 H new ATOM 0 HG23 VAL A 40 -12.809 3.870 -4.217 1.00 31.15 H new HETATM 603 N DSN A 41 -12.184 0.989 -2.805 1.00 75.15 N HETATM 604 CA DSN A 41 -12.152 -0.391 -3.285 1.00 53.44 C HETATM 605 C DSN A 41 -12.988 -1.297 -2.377 1.00 61.41 C HETATM 606 O DSN A 41 -14.217 -1.246 -2.446 1.00 61.35 O HETATM 607 CB DSN A 41 -12.682 -0.474 -4.723 1.00 13.04 C HETATM 608 OG DSN A 41 -11.857 0.229 -5.632 1.00 43.34 O HETATM 0 HG DSN A 41 -12.226 0.151 -6.536 1.00 43.34 H new HETATM 0 HB3 DSN A 41 -12.747 -1.519 -5.026 1.00 13.04 H new HETATM 0 HB2 DSN A 41 -13.693 -0.067 -4.761 1.00 13.04 H new HETATM 0 HA DSN A 41 -11.116 -0.730 -3.267 1.00 53.44 H new ATOM 614 N VAL A 42 -12.389 -2.026 -1.434 1.00 71.13 N ATOM 615 CA VAL A 42 -13.126 -2.939 -0.551 1.00 24.35 C ATOM 616 C VAL A 42 -12.786 -2.658 0.913 1.00 52.32 C ATOM 617 O VAL A 42 -11.613 -2.548 1.240 1.00 41.34 O ATOM 618 CB VAL A 42 -12.772 -4.389 -0.954 1.00 62.41 C ATOM 619 CG1 VAL A 42 -13.543 -5.435 -0.133 1.00 44.33 C ATOM 620 CG2 VAL A 42 -13.009 -4.681 -2.445 1.00 70.53 C ATOM 0 H VAL A 42 -11.384 -2.003 -1.259 1.00 71.13 H new ATOM 0 HA VAL A 42 -14.200 -2.790 -0.659 1.00 24.35 H new ATOM 0 HB VAL A 42 -11.706 -4.470 -0.743 1.00 62.41 H new ATOM 0 HG11 VAL A 42 -13.256 -6.435 -0.457 1.00 44.33 H new ATOM 0 HG12 VAL A 42 -13.306 -5.314 0.924 1.00 44.33 H new ATOM 0 HG13 VAL A 42 -14.614 -5.298 -0.283 1.00 44.33 H new ATOM 0 HG21 VAL A 42 -12.741 -5.715 -2.660 1.00 70.53 H new ATOM 0 HG22 VAL A 42 -14.060 -4.521 -2.684 1.00 70.53 H new ATOM 0 HG23 VAL A 42 -12.394 -4.013 -3.049 1.00 70.53 H new HETATM 630 N DSG A 43 -13.761 -2.732 1.825 1.00 2.12 N HETATM 631 CA DSG A 43 -13.548 -2.495 3.249 1.00 3.42 C HETATM 632 C DSG A 43 -14.397 -1.318 3.700 1.00 24.25 C HETATM 633 O DSG A 43 -15.619 -1.381 3.570 1.00 21.33 O HETATM 634 CB DSG A 43 -13.844 -3.741 4.090 1.00 54.23 C HETATM 635 CG DSG A 43 -13.337 -3.514 5.508 1.00 11.32 C HETATM 636 OD1 DSG A 43 -12.156 -3.728 5.783 1.00 35.53 O HETATM 637 ND2 DSG A 43 -14.147 -3.009 6.417 1.00 21.03 N HETATM 0 HD22 DSG A 43 -13.813 -2.855 7.368 1.00 21.03 H new HETATM 0 HD21 DSG A 43 -15.108 -2.773 6.169 1.00 21.03 H new HETATM 0 HB3 DSG A 43 -14.915 -3.942 4.101 1.00 54.23 H new HETATM 0 HB2 DSG A 43 -13.360 -4.614 3.652 1.00 54.23 H new HETATM 0 HA DSG A 43 -12.495 -2.259 3.402 1.00 3.42 H new HETATM 644 N M2S A 44 -13.762 -0.292 4.264 1.00 41.42 N HETATM 645 CA M2S A 44 -14.430 0.920 4.735 1.00 45.31 C HETATM 646 CB M2S A 44 -14.192 1.189 6.265 1.00 31.31 C HETATM 647 CG1 M2S A 44 -15.318 0.469 7.029 1.00 54.12 C HETATM 648 CG2 M2S A 44 -12.839 0.635 6.772 1.00 53.13 C HETATM 649 CG M2S A 44 -14.254 2.720 6.533 1.00 41.43 C HETATM 650 SD M2S A 44 -14.045 3.443 8.185 1.00 44.32 S HETATM 651 OE M2S A 44 -15.789 3.474 8.749 1.00 40.22 O HETATM 652 CE M2S A 44 -13.877 5.153 7.632 1.00 1.45 C HETATM 653 C M2S A 44 -13.968 2.051 3.813 1.00 50.44 C HETATM 654 O M2S A 44 -12.794 2.423 3.825 1.00 51.42 O HETATM 0 HG23 M2S A 44 -12.806 -0.443 6.616 1.00 53.13 H new HETATM 0 HG22 M2S A 44 -12.024 1.106 6.222 1.00 53.13 H new HETATM 0 HG21 M2S A 44 -12.732 0.852 7.835 1.00 53.13 H new HETATM 0 HG13 M2S A 44 -16.283 0.866 6.714 1.00 54.12 H new HETATM 0 HG12 M2S A 44 -15.278 -0.599 6.815 1.00 54.12 H new HETATM 0 HG11 M2S A 44 -15.192 0.630 8.100 1.00 54.12 H new HETATM 0 HG3 M2S A 44 -13.495 3.176 5.897 1.00 41.43 H new HETATM 0 HG2 M2S A 44 -15.223 3.059 6.167 1.00 41.43 H new HETATM 0 HE3 M2S A 44 -13.664 5.793 8.488 1.00 1.45 H new HETATM 0 HE2 M2S A 44 -13.060 5.224 6.913 1.00 1.45 H new HETATM 0 HE1 M2S A 44 -14.805 5.476 7.160 1.00 1.45 H new HETATM 0 HA M2S A 44 -15.514 0.824 4.677 1.00 45.31 H new HETATM 668 N DSG A 45 -14.898 2.690 3.111 1.00 24.14 N HETATM 669 CA DSG A 45 -14.570 3.788 2.218 1.00 34.31 C HETATM 670 C DSG A 45 -15.462 3.761 0.988 1.00 71.32 C HETATM 671 O DSG A 45 -16.621 3.352 1.065 1.00 64.12 O HETATM 672 CB DSG A 45 -14.725 5.131 2.956 1.00 54.12 C HETATM 673 CG DSG A 45 -16.017 5.321 3.744 1.00 75.31 C HETATM 674 OD1 DSG A 45 -15.978 5.728 4.898 1.00 12.42 O HETATM 675 ND2 DSG A 45 -17.183 5.223 3.131 1.00 31.53 N HETATM 0 HD22 DSG A 45 -18.048 5.350 3.657 1.00 31.53 H new HETATM 0 HD21 DSG A 45 -17.219 5.020 2.132 1.00 31.53 H new HETATM 0 HB3 DSG A 45 -13.886 5.244 3.642 1.00 54.12 H new HETATM 0 HB2 DSG A 45 -14.649 5.935 2.224 1.00 54.12 H new HETATM 0 HA DSG A 45 -13.535 3.676 1.896 1.00 34.31 H new HETATM 0 H DSG A 45 -15.642 2.037 2.865 1.00 24.14 H new ATOM 682 N GLN A 46 -14.939 4.265 -0.127 1.00 14.12 N ATOM 683 CA GLN A 46 -15.628 4.369 -1.405 1.00 12.15 C ATOM 684 C GLN A 46 -15.517 3.026 -2.129 1.00 45.15 C ATOM 685 O GLN A 46 -14.475 2.701 -2.700 1.00 32.42 O ATOM 686 CB GLN A 46 -14.981 5.520 -2.212 1.00 22.12 C ATOM 687 CG GLN A 46 -15.840 6.796 -2.255 1.00 54.42 C ATOM 688 CD GLN A 46 -17.103 6.654 -3.112 1.00 22.11 C ATOM 689 OE1 GLN A 46 -18.181 7.125 -2.760 1.00 10.35 O ATOM 690 NE2 GLN A 46 -16.995 6.064 -4.293 1.00 10.02 N ATOM 0 H GLN A 46 -13.986 4.626 -0.163 1.00 14.12 H new ATOM 0 HA GLN A 46 -16.687 4.595 -1.277 1.00 12.15 H new ATOM 0 HB2 GLN A 46 -14.011 5.759 -1.776 1.00 22.12 H new ATOM 0 HB3 GLN A 46 -14.797 5.180 -3.231 1.00 22.12 H new ATOM 0 HG2 GLN A 46 -16.128 7.065 -1.239 1.00 54.42 H new ATOM 0 HG3 GLN A 46 -15.237 7.617 -2.643 1.00 54.42 H new ATOM 0 HE21 GLN A 46 -16.100 5.672 -4.587 1.00 10.02 H new ATOM 0 HE22 GLN A 46 -17.806 6.002 -4.908 1.00 10.02 H new HETATM 699 N 2TL A 47 -16.581 2.228 -2.115 1.00 14.31 N HETATM 700 CA 2TL A 47 -16.592 0.926 -2.760 1.00 22.23 C HETATM 701 CB 2TL A 47 -17.028 1.070 -4.232 1.00 31.52 C HETATM 702 OG1 2TL A 47 -18.047 2.035 -4.429 1.00 20.23 O HETATM 703 CG2 2TL A 47 -17.436 -0.241 -4.904 1.00 61.03 C HETATM 704 C 2TL A 47 -17.365 -0.077 -1.898 1.00 14.43 C HETATM 705 O 2TL A 47 -18.307 0.287 -1.191 1.00 45.03 O HETATM 0 HG23 2TL A 47 -16.595 -0.934 -4.889 1.00 61.03 H new HETATM 0 HG22 2TL A 47 -18.277 -0.679 -4.366 1.00 61.03 H new HETATM 0 HG21 2TL A 47 -17.727 -0.046 -5.936 1.00 61.03 H new HETATM 0 HG1 2TL A 47 -18.276 2.079 -5.381 1.00 20.23 H new HETATM 0 HB 2TL A 47 -16.118 1.420 -4.719 1.00 31.52 H new HETATM 0 HA 2TL A 47 -15.592 0.497 -2.827 1.00 22.23 H new ATOM 713 N THR A 48 -17.009 -1.357 -1.997 1.00 53.31 N ATOM 714 CA THR A 48 -17.609 -2.452 -1.250 1.00 43.32 C ATOM 715 C THR A 48 -17.345 -2.227 0.241 1.00 33.21 C ATOM 716 O THR A 48 -16.189 -1.964 0.578 1.00 62.42 O ATOM 717 CB THR A 48 -16.983 -3.768 -1.739 1.00 3.40 C ATOM 718 OG1 THR A 48 -17.176 -3.896 -3.138 1.00 42.14 O ATOM 719 CG2 THR A 48 -17.543 -4.991 -1.020 1.00 33.31 C ATOM 720 OXT THR A 48 -18.267 -2.373 1.036 1.00 13.45 O ATOM 0 H THR A 48 -16.267 -1.667 -2.624 1.00 53.31 H new ATOM 0 HA THR A 48 -18.687 -2.499 -1.405 1.00 43.32 H new ATOM 0 HB THR A 48 -15.918 -3.726 -1.509 1.00 3.40 H new ATOM 0 HG1 THR A 48 -16.775 -4.735 -3.448 1.00 42.14 H new ATOM 0 HG21 THR A 48 -17.064 -5.891 -1.406 1.00 33.31 H new ATOM 0 HG22 THR A 48 -17.347 -4.906 0.049 1.00 33.31 H new ATOM 0 HG23 THR A 48 -18.618 -5.051 -1.188 1.00 33.31 H new TER 728 THR A 48