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 21 MND H2 : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 21 MND H : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 29 HTN H : 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 41 DSN H : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 44 M2S H2 : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 44 M2S H : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 45 DSG H2 : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 45 DSG H : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot -36:sc= 0.717 USER MOD Single : A 23 DHV OG3 : rot 180:sc= 0 USER MOD Single : A 29 HTN OG : rot -150:sc= 0.0773 USER MOD Single : A 31 DHV OG3 : rot 74:sc= 1.22 USER MOD Single : A 37 HTN OG : rot -18:sc= 0.691 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -114:sc= -0.71 (180deg=-2.25!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) 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 17.182 3.843 4.469 1.00 54.42 C HETATM 2 O1 MHE A 0 16.375 3.860 5.397 1.00 14.34 O HETATM 3 C2 MHE A 0 18.049 4.936 4.163 1.00 15.20 C HETATM 4 O2 MHE A 0 17.952 5.625 3.140 1.00 3.33 O HETATM 5 C3 MHE A 0 19.162 5.174 5.182 1.00 34.24 C HETATM 6 C4 MHE A 0 20.556 5.179 4.535 1.00 14.24 C HETATM 7 C5 MHE A 0 21.745 5.077 5.514 1.00 1.30 C HETATM 8 C6 MHE A 0 23.033 5.219 4.694 1.00 1.14 C HETATM 9 C7 MHE A 0 21.777 3.714 6.222 1.00 54.25 C HETATM 10 C8 MHE A 0 21.733 6.183 6.578 1.00 63.34 C HETATM 0 H8B MHE A 0 21.785 7.157 6.091 1.00 63.34 H new HETATM 0 H8A MHE A 0 20.814 6.117 7.161 1.00 63.34 H new HETATM 0 H8 MHE A 0 22.591 6.062 7.239 1.00 63.34 H new HETATM 0 H7B MHE A 0 20.854 3.575 6.785 1.00 54.25 H new HETATM 0 H7A MHE A 0 21.873 2.921 5.480 1.00 54.25 H new HETATM 0 H7 MHE A 0 22.627 3.678 6.903 1.00 54.25 H new HETATM 0 H6B MHE A 0 23.082 4.422 3.952 1.00 1.14 H new HETATM 0 H6A MHE A 0 23.038 6.185 4.189 1.00 1.14 H new HETATM 0 H6 MHE A 0 23.896 5.151 5.357 1.00 1.14 H new HETATM 0 H4A MHE A 0 20.614 4.347 3.833 1.00 14.24 H new HETATM 0 H4 MHE A 0 20.664 6.095 3.954 1.00 14.24 H new HETATM 0 H3A MHE A 0 18.994 6.127 5.684 1.00 34.24 H new HETATM 0 H3 MHE A 0 19.122 4.399 5.947 1.00 34.24 H new ATOM 24 N GLY A 1 17.567 2.710 3.856 1.00 2.32 N ATOM 25 CA GLY A 1 18.343 2.563 2.623 1.00 73.10 C ATOM 26 C GLY A 1 17.468 2.815 1.396 1.00 74.22 C ATOM 27 O GLY A 1 16.249 2.919 1.540 1.00 12.01 O ATOM 0 H3 GLY A 1 18.182 2.534 4.676 1.00 2.32 H new ATOM 0 HA2 GLY A 1 19.179 3.263 2.629 1.00 73.10 H new ATOM 0 HA3 GLY A 1 18.767 1.560 2.573 1.00 73.10 H new HETATM 31 N I2M A 2 18.075 2.829 0.208 1.00 0.22 N HETATM 32 CA I2M A 2 17.407 3.063 -1.065 1.00 33.22 C HETATM 33 CB I2M A 2 17.919 4.404 -1.700 1.00 14.54 C HETATM 34 CG3 I2M A 2 19.289 4.249 -2.399 1.00 33.44 C HETATM 35 CG2 I2M A 2 16.931 4.860 -2.788 1.00 1.31 C HETATM 36 CG1 I2M A 2 18.160 5.578 -0.704 1.00 75.04 C HETATM 37 CD1 I2M A 2 16.954 6.124 0.060 1.00 30.20 C HETATM 38 C I2M A 2 17.629 1.850 -1.992 1.00 1.01 C HETATM 39 O I2M A 2 18.740 1.305 -2.046 1.00 60.24 O HETATM 0 HG33 I2M A 2 20.032 3.919 -1.673 1.00 33.44 H new HETATM 0 HG32 I2M A 2 19.209 3.511 -3.198 1.00 33.44 H new HETATM 0 HG31 I2M A 2 19.593 5.207 -2.820 1.00 33.44 H new HETATM 0 HG23 I2M A 2 16.861 4.094 -3.560 1.00 1.31 H new HETATM 0 HG22 I2M A 2 15.948 5.018 -2.344 1.00 1.31 H new HETATM 0 HG21 I2M A 2 17.283 5.791 -3.232 1.00 1.31 H new HETATM 0 HG13 I2M A 2 18.899 5.250 0.027 1.00 75.04 H new HETATM 0 HG12 I2M A 2 18.605 6.403 -1.260 1.00 75.04 H new HETATM 0 HD13 I2M A 2 16.214 6.498 -0.648 1.00 30.20 H new HETATM 0 HD12 I2M A 2 16.512 5.328 0.660 1.00 30.20 H new HETATM 0 HD11 I2M A 2 17.274 6.936 0.713 1.00 30.20 H new HETATM 0 HA I2M A 2 16.333 3.170 -0.913 1.00 33.22 H new ATOM 53 N GLY A 3 16.666 1.562 -2.870 1.00 71.14 N ATOM 54 CA GLY A 3 16.742 0.487 -3.852 1.00 61.12 C ATOM 55 C GLY A 3 15.938 -0.754 -3.512 1.00 12.52 C ATOM 56 O GLY A 3 14.911 -0.683 -2.838 1.00 55.25 O ATOM 0 H GLY A 3 15.791 2.085 -2.916 1.00 71.14 H new ATOM 0 HA2 GLY A 3 16.401 0.870 -4.814 1.00 61.12 H new ATOM 0 HA3 GLY A 3 17.787 0.202 -3.975 1.00 61.12 H new HETATM 60 N TBG A 4 16.359 -1.888 -4.064 1.00 64.22 N HETATM 61 CA TBG A 4 15.698 -3.164 -3.844 1.00 25.54 C HETATM 62 CB TBG A 4 15.854 -4.096 -5.082 1.00 3.11 C HETATM 63 CG1 TBG A 4 15.326 -3.376 -6.335 1.00 54.41 C HETATM 64 CG2 TBG A 4 17.311 -4.514 -5.364 1.00 4.24 C HETATM 65 CG3 TBG A 4 15.001 -5.367 -4.924 1.00 43.34 C HETATM 66 C TBG A 4 16.250 -3.743 -2.535 1.00 34.05 C HETATM 67 O TBG A 4 17.465 -3.719 -2.315 1.00 70.51 O HETATM 0 HG33 TBG A 4 15.319 -5.911 -4.034 1.00 43.34 H new HETATM 0 HG32 TBG A 4 13.951 -5.091 -4.824 1.00 43.34 H new HETATM 0 HG31 TBG A 4 15.127 -6.001 -5.801 1.00 43.34 H new HETATM 0 HG23 TBG A 4 17.915 -3.626 -5.549 1.00 4.24 H new HETATM 0 HG22 TBG A 4 17.709 -5.050 -4.503 1.00 4.24 H new HETATM 0 HG21 TBG A 4 17.341 -5.162 -6.240 1.00 4.24 H new HETATM 0 HG13 TBG A 4 14.273 -3.129 -6.196 1.00 54.41 H new HETATM 0 HG12 TBG A 4 15.895 -2.460 -6.496 1.00 54.41 H new HETATM 0 HG11 TBG A 4 15.435 -4.028 -7.202 1.00 54.41 H new HETATM 0 HA TBG A 4 14.620 -3.048 -3.734 1.00 25.54 H new HETATM 0 H TBG A 4 16.840 -1.708 -4.945 1.00 64.22 H new HETATM 79 N TDD A 5 15.386 -4.264 -1.666 1.00 52.02 N HETATM 80 CA TDD A 5 15.754 -4.862 -0.390 1.00 4.01 C HETATM 81 CB TDD A 5 15.742 -6.414 -0.509 1.00 11.42 C HETATM 82 CG1 TDD A 5 14.466 -6.989 -1.150 1.00 43.13 C HETATM 83 CG2 TDD A 5 16.946 -6.872 -1.358 1.00 4.12 C HETATM 84 CG3 TDD A 5 15.879 -7.078 0.868 1.00 12.20 C HETATM 85 C TDD A 5 14.853 -4.274 0.700 1.00 44.31 C HETATM 86 O TDD A 5 13.632 -4.267 0.569 1.00 33.02 O HETATM 0 HG33 TDD A 5 16.819 -6.772 1.327 1.00 12.20 H new HETATM 0 HG32 TDD A 5 15.048 -6.772 1.504 1.00 12.20 H new HETATM 0 HG31 TDD A 5 15.867 -8.162 0.752 1.00 12.20 H new HETATM 0 HG23 TDD A 5 16.879 -6.430 -2.352 1.00 4.12 H new HETATM 0 HG22 TDD A 5 17.871 -6.551 -0.880 1.00 4.12 H new HETATM 0 HG21 TDD A 5 16.939 -7.959 -1.442 1.00 4.12 H new HETATM 0 HG13 TDD A 5 13.600 -6.708 -0.551 1.00 43.13 H new HETATM 0 HG12 TDD A 5 14.354 -6.591 -2.159 1.00 43.13 H new HETATM 0 HG11 TDD A 5 14.539 -8.076 -1.195 1.00 43.13 H new HETATM 0 HA TDD A 5 16.776 -4.618 -0.100 1.00 4.01 H new HETATM 98 N TBG A 6 15.464 -3.839 1.804 1.00 24.21 N HETATM 99 CA TBG A 6 14.770 -3.241 2.934 1.00 52.03 C HETATM 100 CB TBG A 6 15.076 -4.000 4.252 1.00 74.52 C HETATM 101 CG1 TBG A 6 16.577 -4.071 4.601 1.00 25.12 C HETATM 102 CG2 TBG A 6 14.320 -3.349 5.419 1.00 15.31 C HETATM 103 CG3 TBG A 6 14.572 -5.450 4.135 1.00 40.12 C HETATM 104 C TBG A 6 15.116 -1.751 2.906 1.00 2.34 C HETATM 105 O TBG A 6 16.303 -1.387 2.917 1.00 0.45 O HETATM 0 HG33 TBG A 6 13.497 -5.448 3.957 1.00 40.12 H new HETATM 0 HG32 TBG A 6 15.076 -5.945 3.305 1.00 40.12 H new HETATM 0 HG31 TBG A 6 14.786 -5.985 5.060 1.00 40.12 H new HETATM 0 HG23 TBG A 6 14.634 -2.310 5.522 1.00 15.31 H new HETATM 0 HG22 TBG A 6 13.248 -3.386 5.224 1.00 15.31 H new HETATM 0 HG21 TBG A 6 14.540 -3.888 6.341 1.00 15.31 H new HETATM 0 HG13 TBG A 6 17.112 -4.585 3.802 1.00 25.12 H new HETATM 0 HG12 TBG A 6 16.973 -3.062 4.712 1.00 25.12 H new HETATM 0 HG11 TBG A 6 16.708 -4.617 5.535 1.00 25.12 H new HETATM 0 HA TBG A 6 13.686 -3.330 2.868 1.00 52.03 H new HETATM 117 N DAL A 7 14.106 -0.886 2.932 1.00 42.33 N HETATM 118 CA DAL A 7 14.239 0.561 2.885 1.00 54.52 C HETATM 119 CB DAL A 7 14.096 1.159 4.289 1.00 74.41 C HETATM 120 C DAL A 7 13.167 1.087 1.934 1.00 35.50 C HETATM 121 O DAL A 7 12.031 0.601 1.965 1.00 52.52 O HETATM 0 HB3 DAL A 7 13.116 0.907 4.694 1.00 74.41 H new HETATM 0 HB2 DAL A 7 14.872 0.753 4.938 1.00 74.41 H new HETATM 0 HB1 DAL A 7 14.198 2.243 4.235 1.00 74.41 H new HETATM 0 HA DAL A 7 15.226 0.851 2.523 1.00 54.52 H new HETATM 127 N TBG A 8 13.486 2.141 1.187 1.00 13.14 N HETATM 128 CA TBG A 8 12.579 2.748 0.225 1.00 22.33 C HETATM 129 CB TBG A 8 12.548 4.297 0.373 1.00 64.34 C HETATM 130 CG1 TBG A 8 12.545 4.716 1.861 1.00 52.04 C HETATM 131 CG2 TBG A 8 13.761 4.992 -0.257 1.00 50.02 C HETATM 132 CG3 TBG A 8 11.286 4.846 -0.317 1.00 43.10 C HETATM 133 C TBG A 8 12.994 2.206 -1.151 1.00 41.25 C HETATM 134 O TBG A 8 14.181 2.230 -1.495 1.00 34.32 O HETATM 0 HG33 TBG A 8 11.304 4.580 -1.374 1.00 43.10 H new HETATM 0 HG32 TBG A 8 10.400 4.416 0.150 1.00 43.10 H new HETATM 0 HG31 TBG A 8 11.259 5.931 -0.216 1.00 43.10 H new HETATM 0 HG23 TBG A 8 14.673 4.636 0.221 1.00 50.02 H new HETATM 0 HG22 TBG A 8 13.797 4.765 -1.323 1.00 50.02 H new HETATM 0 HG21 TBG A 8 13.676 6.070 -0.118 1.00 50.02 H new HETATM 0 HG13 TBG A 8 11.665 4.302 2.354 1.00 52.04 H new HETATM 0 HG12 TBG A 8 13.445 4.338 2.347 1.00 52.04 H new HETATM 0 HG11 TBG A 8 12.523 5.803 1.933 1.00 52.04 H new HETATM 0 HA TBG A 8 11.536 2.479 0.392 1.00 22.33 H new HETATM 0 H TBG A 8 14.001 2.728 1.843 1.00 13.14 H new HETATM 146 N TDD A 9 12.030 1.829 -1.990 1.00 51.11 N HETATM 147 CA TDD A 9 12.284 1.289 -3.320 1.00 60.51 C HETATM 148 CB TDD A 9 12.235 2.372 -4.436 1.00 62.24 C HETATM 149 CG1 TDD A 9 12.402 1.714 -5.818 1.00 30.12 C HETATM 150 CG2 TDD A 9 10.957 3.229 -4.430 1.00 12.14 C HETATM 151 CG3 TDD A 9 13.421 3.345 -4.295 1.00 63.12 C HETATM 152 C TDD A 9 11.349 0.092 -3.506 1.00 44.14 C HETATM 153 O TDD A 9 10.142 0.266 -3.695 1.00 63.00 O HETATM 0 HG33 TDD A 9 13.375 3.836 -3.323 1.00 63.12 H new HETATM 0 HG32 TDD A 9 14.357 2.792 -4.379 1.00 63.12 H new HETATM 0 HG31 TDD A 9 13.371 4.096 -5.083 1.00 63.12 H new HETATM 0 HG23 TDD A 9 10.088 2.587 -4.571 1.00 12.14 H new HETATM 0 HG22 TDD A 9 10.873 3.750 -3.476 1.00 12.14 H new HETATM 0 HG21 TDD A 9 11.004 3.958 -5.239 1.00 12.14 H new HETATM 0 HG13 TDD A 9 13.361 1.198 -5.862 1.00 30.12 H new HETATM 0 HG12 TDD A 9 11.597 0.997 -5.979 1.00 30.12 H new HETATM 0 HG11 TDD A 9 12.366 2.480 -6.592 1.00 30.12 H new HETATM 0 HA TDD A 9 13.310 0.932 -3.412 1.00 60.51 H new ATOM 165 N ALA A 10 11.898 -1.124 -3.487 1.00 35.35 N ATOM 166 CA ALA A 10 11.110 -2.336 -3.652 1.00 42.14 C ATOM 167 C ALA A 10 11.591 -3.425 -2.704 1.00 65.21 C ATOM 168 O ALA A 10 12.754 -3.826 -2.748 1.00 44.05 O ATOM 169 CB ALA A 10 11.171 -2.821 -5.103 1.00 32.10 C ATOM 0 H ALA A 10 12.896 -1.291 -3.357 1.00 35.35 H new ATOM 0 HA ALA A 10 10.073 -2.106 -3.408 1.00 42.14 H new ATOM 0 HB1 ALA A 10 10.576 -3.728 -5.209 1.00 32.10 H new ATOM 0 HB2 ALA A 10 10.775 -2.048 -5.762 1.00 32.10 H new ATOM 0 HB3 ALA A 10 12.206 -3.032 -5.373 1.00 32.10 H new ATOM 175 N GLY A 11 10.647 -4.065 -2.031 1.00 12.14 N ATOM 176 CA GLY A 11 10.909 -5.133 -1.091 1.00 43.44 C ATOM 177 C GLY A 11 10.110 -4.862 0.161 1.00 1.12 C ATOM 178 O GLY A 11 8.954 -5.272 0.217 1.00 71.41 O ATOM 0 H GLY A 11 9.655 -3.848 -2.129 1.00 12.14 H new ATOM 0 HA2 GLY A 11 10.629 -6.095 -1.520 1.00 43.44 H new ATOM 0 HA3 GLY A 11 11.973 -5.184 -0.860 1.00 43.44 H new ATOM 182 N ALA A 12 10.699 -4.222 1.172 1.00 64.43 N ATOM 183 CA ALA A 12 9.984 -3.925 2.402 1.00 41.21 C ATOM 184 C ALA A 12 10.403 -2.602 3.032 1.00 25.01 C ATOM 185 O ALA A 12 11.593 -2.329 3.201 1.00 42.24 O ATOM 186 CB ALA A 12 10.183 -5.062 3.405 1.00 24.32 C ATOM 0 H ALA A 12 11.667 -3.902 1.158 1.00 64.43 H new ATOM 0 HA ALA A 12 8.930 -3.831 2.140 1.00 41.21 H new ATOM 0 HB1 ALA A 12 9.645 -4.834 4.325 1.00 24.32 H new ATOM 0 HB2 ALA A 12 9.801 -5.991 2.982 1.00 24.32 H new ATOM 0 HB3 ALA A 12 11.245 -5.172 3.624 1.00 24.32 H new HETATM 192 N TDD A 13 9.416 -1.889 3.570 1.00 50.41 N HETATM 193 CA TDD A 13 9.572 -0.619 4.261 1.00 73.32 C HETATM 194 CB TDD A 13 9.370 -0.844 5.791 1.00 13.20 C HETATM 195 CG1 TDD A 13 9.530 0.480 6.557 1.00 10.12 C HETATM 196 CG2 TDD A 13 8.017 -1.482 6.180 1.00 43.10 C HETATM 197 CG3 TDD A 13 10.455 -1.808 6.317 1.00 73.55 C HETATM 198 C TDD A 13 8.659 0.404 3.576 1.00 52.41 C HETATM 199 O TDD A 13 7.568 0.724 4.055 1.00 52.43 O HETATM 0 HG33 TDD A 13 10.377 -2.762 5.796 1.00 73.55 H new HETATM 0 HG32 TDD A 13 11.441 -1.378 6.140 1.00 73.55 H new HETATM 0 HG31 TDD A 13 10.314 -1.966 7.386 1.00 73.55 H new HETATM 0 HG23 TDD A 13 7.202 -0.839 5.847 1.00 43.10 H new HETATM 0 HG22 TDD A 13 7.925 -2.459 5.705 1.00 43.10 H new HETATM 0 HG21 TDD A 13 7.968 -1.599 7.263 1.00 43.10 H new HETATM 0 HG13 TDD A 13 10.530 0.880 6.388 1.00 10.12 H new HETATM 0 HG12 TDD A 13 8.788 1.196 6.204 1.00 10.12 H new HETATM 0 HG11 TDD A 13 9.386 0.303 7.623 1.00 10.12 H new HETATM 0 HA TDD A 13 10.575 -0.197 4.190 1.00 73.32 H new ATOM 211 N ALA A 14 9.136 0.969 2.469 1.00 21.43 N ATOM 212 CA ALA A 14 8.388 1.945 1.702 1.00 12.42 C ATOM 213 C ALA A 14 8.673 1.799 0.210 1.00 11.03 C ATOM 214 O ALA A 14 9.671 1.198 -0.192 1.00 55.12 O ATOM 215 CB ALA A 14 8.668 3.362 2.213 1.00 23.01 C ATOM 0 H ALA A 14 10.056 0.758 2.083 1.00 21.43 H new ATOM 0 HA ALA A 14 7.323 1.758 1.840 1.00 12.42 H new ATOM 0 HB1 ALA A 14 8.097 4.080 1.624 1.00 23.01 H new ATOM 0 HB2 ALA A 14 8.374 3.436 3.260 1.00 23.01 H new ATOM 0 HB3 ALA A 14 9.732 3.579 2.118 1.00 23.01 H new HETATM 221 N MND A 15 7.796 2.346 -0.622 1.00 32.43 N HETATM 222 CA MND A 15 7.898 2.322 -2.070 1.00 23.23 C HETATM 223 CB MND A 15 7.722 3.722 -2.702 1.00 71.31 C HETATM 224 CG MND A 15 6.701 4.679 -2.070 1.00 52.30 C HETATM 225 OD1 MND A 15 6.636 4.835 -0.851 1.00 15.12 O HETATM 226 ND2 MND A 15 6.195 5.634 -2.861 1.00 52.41 N HETATM 227 CE2 MND A 15 5.334 6.704 -2.384 1.00 53.23 C HETATM 228 C MND A 15 6.965 1.253 -2.619 1.00 52.02 C HETATM 229 O MND A 15 5.791 1.498 -2.881 1.00 53.42 O HETATM 0 HE23 MND A 15 4.434 6.277 -1.942 1.00 53.23 H new HETATM 0 HE22 MND A 15 5.864 7.290 -1.633 1.00 53.23 H new HETATM 0 HE21 MND A 15 5.058 7.348 -3.219 1.00 53.23 H new HETATM 0 HD2 MND A 15 6.427 5.609 -3.854 1.00 52.41 H new HETATM 0 HB3 MND A 15 8.693 4.217 -2.692 1.00 71.31 H new HETATM 0 HB2 MND A 15 7.446 3.583 -3.747 1.00 71.31 H new HETATM 0 HA MND A 15 8.911 2.043 -2.359 1.00 23.23 H new HETATM 238 N HVA A 16 7.480 0.034 -2.791 1.00 54.42 N HETATM 239 CA HVA A 16 6.726 -1.096 -3.321 1.00 72.55 C HETATM 240 CB HVA A 16 6.906 -1.129 -4.870 1.00 12.50 C HETATM 241 CG1 HVA A 16 6.280 -2.366 -5.534 1.00 41.34 C HETATM 242 CG2 HVA A 16 6.247 0.093 -5.530 1.00 33.30 C HETATM 243 OG3 HVA A 16 8.268 -1.076 -5.250 1.00 2.41 O HETATM 244 C HVA A 16 7.115 -2.389 -2.576 1.00 53.32 C HETATM 245 O HVA A 16 8.197 -2.468 -1.990 1.00 73.20 O HETATM 0 HOG3 HVA A 16 8.758 -0.497 -4.630 1.00 2.41 H new HETATM 0 HG23 HVA A 16 5.181 0.098 -5.303 1.00 33.30 H new HETATM 0 HG22 HVA A 16 6.704 1.005 -5.146 1.00 33.30 H new HETATM 0 HG21 HVA A 16 6.388 0.044 -6.610 1.00 33.30 H new HETATM 0 HG13 HVA A 16 6.743 -3.268 -5.133 1.00 41.34 H new HETATM 0 HG12 HVA A 16 5.209 -2.386 -5.330 1.00 41.34 H new HETATM 0 HG11 HVA A 16 6.443 -2.323 -6.611 1.00 41.34 H new HETATM 0 HA HVA A 16 5.655 -0.994 -3.144 1.00 72.55 H new ATOM 255 N GLY A 17 6.269 -3.420 -2.635 1.00 52.35 N ATOM 256 CA GLY A 17 6.470 -4.720 -2.013 1.00 64.31 C ATOM 257 C GLY A 17 5.652 -4.813 -0.737 1.00 2.20 C ATOM 258 O GLY A 17 4.506 -5.273 -0.780 1.00 71.21 O ATOM 0 H GLY A 17 5.386 -3.363 -3.142 1.00 52.35 H new ATOM 0 HA2 GLY A 17 6.177 -5.512 -2.702 1.00 64.31 H new ATOM 0 HA3 GLY A 17 7.527 -4.867 -1.790 1.00 64.31 H new ATOM 262 N ALA A 18 6.244 -4.443 0.393 1.00 23.11 N ATOM 263 CA ALA A 18 5.594 -4.455 1.688 1.00 31.32 C ATOM 264 C ALA A 18 5.864 -3.111 2.359 1.00 11.22 C ATOM 265 O ALA A 18 6.959 -2.557 2.218 1.00 40.24 O ATOM 266 CB ALA A 18 6.085 -5.646 2.518 1.00 73.22 C ATOM 0 H ALA A 18 7.211 -4.120 0.430 1.00 23.11 H new ATOM 0 HA ALA A 18 4.516 -4.582 1.588 1.00 31.32 H new ATOM 0 HB1 ALA A 18 5.588 -5.643 3.488 1.00 73.22 H new ATOM 0 HB2 ALA A 18 5.853 -6.574 1.995 1.00 73.22 H new ATOM 0 HB3 ALA A 18 7.163 -5.570 2.662 1.00 73.22 H new ATOM 272 N GLY A 19 4.949 -2.648 3.206 1.00 24.31 N ATOM 273 CA GLY A 19 5.073 -1.378 3.902 1.00 42.32 C ATOM 274 C GLY A 19 4.205 -0.299 3.255 1.00 10.02 C ATOM 275 O GLY A 19 3.146 -0.607 2.698 1.00 63.13 O ATOM 0 H GLY A 19 4.091 -3.153 3.429 1.00 24.31 H new ATOM 0 HA2 GLY A 19 4.783 -1.503 4.945 1.00 42.32 H new ATOM 0 HA3 GLY A 19 6.115 -1.059 3.897 1.00 42.32 H new HETATM 279 N TBG A 20 4.586 0.971 3.397 1.00 14.31 N HETATM 280 CA TBG A 20 3.827 2.097 2.849 1.00 72.51 C HETATM 281 CB TBG A 20 3.949 3.347 3.766 1.00 70.05 C HETATM 282 CG1 TBG A 20 3.114 4.508 3.191 1.00 24.32 C HETATM 283 CG2 TBG A 20 3.359 3.011 5.153 1.00 72.40 C HETATM 284 CG3 TBG A 20 5.397 3.828 3.982 1.00 11.40 C HETATM 285 C TBG A 20 4.219 2.311 1.379 1.00 52.54 C HETATM 286 O TBG A 20 5.379 2.543 1.057 1.00 11.12 O HETATM 0 HG33 TBG A 20 5.980 3.032 4.445 1.00 11.40 H new HETATM 0 HG32 TBG A 20 5.840 4.090 3.021 1.00 11.40 H new HETATM 0 HG31 TBG A 20 5.397 4.703 4.632 1.00 11.40 H new HETATM 0 HG23 TBG A 20 2.310 2.735 5.045 1.00 72.40 H new HETATM 0 HG22 TBG A 20 3.910 2.179 5.591 1.00 72.40 H new HETATM 0 HG21 TBG A 20 3.440 3.882 5.804 1.00 72.40 H new HETATM 0 HG13 TBG A 20 3.477 4.759 2.194 1.00 24.32 H new HETATM 0 HG12 TBG A 20 2.068 4.209 3.131 1.00 24.32 H new HETATM 0 HG11 TBG A 20 3.206 5.379 3.840 1.00 24.32 H new HETATM 0 HA TBG A 20 2.759 1.879 2.840 1.00 72.51 H new HETATM 0 H TBG A 20 5.099 1.080 4.272 1.00 14.31 H new HETATM 298 N MND A 21 3.245 2.243 0.474 1.00 21.42 N HETATM 299 CA MND A 21 3.442 2.409 -0.960 1.00 22.53 C HETATM 300 CB MND A 21 3.193 3.855 -1.389 1.00 4.33 C HETATM 301 CG MND A 21 3.092 4.007 -2.917 1.00 72.42 C HETATM 302 OD1 MND A 21 4.032 3.729 -3.661 1.00 1.10 O HETATM 303 ND2 MND A 21 1.936 4.461 -3.427 1.00 53.55 N HETATM 304 CE2 MND A 21 1.618 4.581 -4.850 1.00 23.25 C HETATM 305 C MND A 21 2.472 1.482 -1.666 1.00 11.02 C HETATM 306 O MND A 21 1.273 1.602 -1.432 1.00 50.21 O HETATM 0 HE23 MND A 21 2.330 5.255 -5.326 1.00 23.25 H new HETATM 0 HE22 MND A 21 1.677 3.599 -5.320 1.00 23.25 H new HETATM 0 HE21 MND A 21 0.610 4.978 -4.965 1.00 23.25 H new HETATM 0 HD2 MND A 21 1.216 4.748 -2.764 1.00 53.55 H new HETATM 0 HB3 MND A 21 2.272 4.213 -0.930 1.00 4.33 H new HETATM 0 HB2 MND A 21 4.001 4.485 -1.017 1.00 4.33 H new HETATM 0 HA MND A 21 4.472 2.167 -1.221 1.00 22.53 H new HETATM 315 N LMQ A 22 2.940 0.498 -2.431 1.00 34.11 N HETATM 316 CA LMQ A 22 2.040 -0.424 -3.130 1.00 70.30 C HETATM 317 CB LMQ A 22 2.003 -0.115 -4.637 1.00 23.32 C HETATM 318 CB2 LMQ A 22 1.025 -1.022 -5.411 1.00 71.02 C HETATM 319 CG LMQ A 22 1.813 1.375 -4.972 1.00 11.02 C HETATM 320 CD LMQ A 22 1.857 1.698 -6.454 1.00 23.24 C HETATM 321 OE1 LMQ A 22 0.914 2.228 -7.034 1.00 71.54 O HETATM 322 NE2 LMQ A 22 2.887 1.277 -7.155 1.00 24.31 N HETATM 323 C LMQ A 22 2.505 -1.856 -2.887 1.00 3.12 C HETATM 324 O LMQ A 22 3.692 -2.149 -3.045 1.00 73.04 O HETATM 0 HE22 LMQ A 22 2.942 1.480 -8.153 1.00 24.31 H new HETATM 0 HE21 LMQ A 22 3.631 0.747 -6.701 1.00 24.31 H new HETATM 0 HB23 LMQ A 22 1.324 -2.064 -5.293 1.00 71.02 H new HETATM 0 HB22 LMQ A 22 0.017 -0.887 -5.020 1.00 71.02 H new HETATM 0 HB21 LMQ A 22 1.042 -0.757 -6.468 1.00 71.02 H new HETATM 0 HG3 LMQ A 22 0.856 1.706 -4.569 1.00 11.02 H new HETATM 0 HG2 LMQ A 22 2.588 1.950 -4.465 1.00 11.02 H new HETATM 0 HB3 LMQ A 22 3.004 -0.360 -4.992 1.00 23.32 H new HETATM 0 HA LMQ A 22 1.029 -0.301 -2.742 1.00 70.30 H new HETATM 335 N DHV A 23 1.567 -2.761 -2.626 1.00 21.05 N HETATM 336 CA DHV A 23 1.831 -4.165 -2.378 1.00 51.14 C HETATM 337 CB DHV A 23 1.600 -5.010 -3.673 1.00 35.54 C HETATM 338 CG1 DHV A 23 2.918 -5.031 -4.468 1.00 63.42 C HETATM 339 CG2 DHV A 23 1.164 -6.462 -3.425 1.00 31.00 C HETATM 340 OG3 DHV A 23 0.619 -4.454 -4.532 1.00 12.31 O HETATM 341 C DHV A 23 1.061 -4.558 -1.114 1.00 61.13 C HETATM 342 O DHV A 23 -0.147 -4.809 -1.170 1.00 30.13 O HETATM 0 HOG3 DHV A 23 0.518 -5.022 -5.324 1.00 12.31 H new HETATM 0 HG23 DHV A 23 1.930 -6.978 -2.846 1.00 31.00 H new HETATM 0 HG22 DHV A 23 0.224 -6.470 -2.873 1.00 31.00 H new HETATM 0 HG21 DHV A 23 1.028 -6.969 -4.380 1.00 31.00 H new HETATM 0 HG13 DHV A 23 3.202 -4.011 -4.729 1.00 63.42 H new HETATM 0 HG12 DHV A 23 3.703 -5.481 -3.860 1.00 63.42 H new HETATM 0 HG11 DHV A 23 2.784 -5.615 -5.378 1.00 63.42 H new HETATM 0 HA DHV A 23 2.877 -4.380 -2.160 1.00 51.14 H new ATOM 352 N ALA A 24 1.743 -4.553 0.042 1.00 54.12 N ATOM 353 CA ALA A 24 1.113 -4.923 1.303 1.00 32.55 C ATOM 354 C ALA A 24 1.606 -4.146 2.525 1.00 23.22 C ATOM 355 O ALA A 24 2.716 -4.378 3.004 1.00 22.50 O ATOM 356 CB ALA A 24 1.293 -6.434 1.514 1.00 53.14 C ATOM 0 H ALA A 24 2.727 -4.297 0.122 1.00 54.12 H new ATOM 0 HA ALA A 24 0.060 -4.655 1.217 1.00 32.55 H new ATOM 0 HB1 ALA A 24 0.827 -6.728 2.454 1.00 53.14 H new ATOM 0 HB2 ALA A 24 0.824 -6.975 0.692 1.00 53.14 H new ATOM 0 HB3 ALA A 24 2.356 -6.673 1.546 1.00 53.14 H new ATOM 362 N GLY A 25 0.755 -3.302 3.109 1.00 34.53 N ATOM 363 CA GLY A 25 1.077 -2.515 4.290 1.00 63.42 C ATOM 364 C GLY A 25 0.112 -1.349 4.386 1.00 4.02 C ATOM 365 O GLY A 25 -0.788 -1.366 5.226 1.00 54.01 O ATOM 0 H GLY A 25 -0.193 -3.147 2.765 1.00 34.53 H new ATOM 0 HA2 GLY A 25 1.009 -3.134 5.185 1.00 63.42 H new ATOM 0 HA3 GLY A 25 2.103 -2.151 4.231 1.00 63.42 H new ATOM 369 N GLY A 26 0.397 -0.271 3.669 1.00 41.33 N ATOM 370 CA GLY A 26 -0.409 0.938 3.595 1.00 53.24 C ATOM 371 C GLY A 26 -0.273 1.510 2.188 1.00 54.53 C ATOM 372 O GLY A 26 0.758 1.274 1.555 1.00 31.13 O ATOM 0 H GLY A 26 1.238 -0.214 3.095 1.00 41.33 H new ATOM 0 HA2 GLY A 26 -1.453 0.714 3.816 1.00 53.24 H new ATOM 0 HA3 GLY A 26 -0.075 1.665 4.336 1.00 53.24 H new HETATM 376 N MND A 27 -1.201 2.352 1.730 1.00 74.11 N HETATM 377 CA MND A 27 -1.112 2.938 0.392 1.00 73.14 C HETATM 378 CB MND A 27 -1.471 4.437 0.413 1.00 75.43 C HETATM 379 CG MND A 27 -1.136 5.089 -0.932 1.00 74.24 C HETATM 380 OD1 MND A 27 -0.057 4.854 -1.472 1.00 2.53 O HETATM 381 ND2 MND A 27 -1.946 6.017 -1.446 1.00 75.52 N HETATM 382 CE2 MND A 27 -1.824 6.538 -2.800 1.00 60.22 C HETATM 383 C MND A 27 -2.021 2.158 -0.553 1.00 63.02 C HETATM 384 O MND A 27 -3.234 2.195 -0.357 1.00 33.45 O HETATM 0 HE23 MND A 27 -0.845 7.000 -2.925 1.00 60.22 H new HETATM 0 HE22 MND A 27 -1.934 5.723 -3.515 1.00 60.22 H new HETATM 0 HE21 MND A 27 -2.601 7.282 -2.975 1.00 60.22 H new HETATM 0 HD2 MND A 27 -2.694 6.382 -0.856 1.00 75.52 H new HETATM 0 HB3 MND A 27 -2.532 4.560 0.629 1.00 75.43 H new HETATM 0 HB2 MND A 27 -0.924 4.937 1.212 1.00 75.43 H new HETATM 0 HA MND A 27 -0.084 2.868 0.036 1.00 73.14 H new HETATM 0 H MND A 27 -1.474 2.932 2.524 1.00 74.11 H new ATOM 393 N ILE A 28 -1.490 1.307 -1.442 1.00 65.04 N ATOM 394 CA ILE A 28 -2.316 0.554 -2.381 1.00 34.03 C ATOM 395 C ILE A 28 -2.093 -0.945 -2.175 1.00 4.43 C ATOM 396 O ILE A 28 -0.947 -1.392 -2.106 1.00 61.41 O ATOM 397 CB ILE A 28 -1.971 1.033 -3.807 1.00 43.33 C ATOM 398 CG1 ILE A 28 -2.099 2.574 -3.909 1.00 54.42 C ATOM 399 CG2 ILE A 28 -2.799 0.295 -4.869 1.00 62.35 C ATOM 400 CD1 ILE A 28 -2.122 3.125 -5.332 1.00 35.04 C ATOM 0 H ILE A 28 -0.490 1.126 -1.526 1.00 65.04 H new ATOM 0 HA ILE A 28 -3.379 0.729 -2.215 1.00 34.03 H new ATOM 0 HB ILE A 28 -0.930 0.783 -4.012 1.00 43.33 H new ATOM 0 HG12 ILE A 28 -3.013 2.882 -3.401 1.00 54.42 H new ATOM 0 HG13 ILE A 28 -1.267 3.029 -3.372 1.00 54.42 H new ATOM 0 HG21 ILE A 28 -2.528 0.660 -5.860 1.00 62.35 H new ATOM 0 HG22 ILE A 28 -2.598 -0.775 -4.808 1.00 62.35 H new ATOM 0 HG23 ILE A 28 -3.860 0.476 -4.694 1.00 62.35 H new ATOM 0 HD11 ILE A 28 -2.214 4.211 -5.300 1.00 35.04 H new ATOM 0 HD12 ILE A 28 -1.198 2.854 -5.842 1.00 35.04 H new ATOM 0 HD13 ILE A 28 -2.971 2.705 -5.871 1.00 35.04 H new HETATM 412 O HTN A 29 -5.062 -3.878 -0.648 1.00 34.30 O HETATM 413 C HTN A 29 -3.859 -3.607 -0.582 1.00 13.25 C HETATM 414 CE HTN A 29 -2.678 -7.176 -4.676 1.00 4.20 C HETATM 415 N HTN A 29 -3.166 -1.720 -2.020 1.00 31.14 N HETATM 416 CA HTN A 29 -3.099 -3.171 -1.841 1.00 51.24 C HETATM 417 CB HTN A 29 -3.656 -3.835 -3.109 1.00 32.53 C HETATM 418 OG HTN A 29 -3.154 -3.236 -4.298 1.00 33.21 O HETATM 419 CG HTN A 29 -3.343 -5.332 -3.173 1.00 1.41 C HETATM 420 OD1 HTN A 29 -3.581 -6.110 -2.248 1.00 41.31 O HETATM 421 ND2 HTN A 29 -2.946 -5.778 -4.357 1.00 73.20 N HETATM 0 HD22 HTN A 29 -2.818 -5.092 -5.101 1.00 73.20 H new HETATM 0 HOG HTN A 29 -3.821 -3.315 -5.011 1.00 33.21 H new HETATM 0 HE3 HTN A 29 -1.884 -7.551 -4.030 1.00 4.20 H new HETATM 0 HE2 HTN A 29 -3.582 -7.765 -4.519 1.00 4.20 H new HETATM 0 HE1 HTN A 29 -2.368 -7.259 -5.718 1.00 4.20 H new HETATM 0 HB3 HTN A 29 -4.734 -3.689 -3.048 1.00 32.53 H new HETATM 0 HA HTN A 29 -2.065 -3.485 -1.696 1.00 51.24 H new HETATM 430 N TBG A 30 -3.192 -3.688 0.573 1.00 4.43 N HETATM 431 CA TBG A 30 -3.822 -4.076 1.837 1.00 63.11 C HETATM 432 CB TBG A 30 -3.541 -5.559 2.232 1.00 52.05 C HETATM 433 CG1 TBG A 30 -2.071 -5.905 2.505 1.00 4.53 C HETATM 434 CG2 TBG A 30 -4.348 -5.914 3.494 1.00 15.15 C HETATM 435 CG3 TBG A 30 -3.946 -6.514 1.098 1.00 31.32 C HETATM 436 C TBG A 30 -3.396 -3.054 2.889 1.00 21.11 C HETATM 437 O TBG A 30 -2.207 -2.759 3.010 1.00 41.34 O HETATM 0 HG33 TBG A 30 -5.010 -6.402 0.891 1.00 31.32 H new HETATM 0 HG32 TBG A 30 -3.375 -6.276 0.201 1.00 31.32 H new HETATM 0 HG31 TBG A 30 -3.741 -7.542 1.397 1.00 31.32 H new HETATM 0 HG23 TBG A 30 -4.052 -5.257 4.312 1.00 15.15 H new HETATM 0 HG22 TBG A 30 -5.412 -5.786 3.293 1.00 15.15 H new HETATM 0 HG21 TBG A 30 -4.153 -6.950 3.771 1.00 15.15 H new HETATM 0 HG13 TBG A 30 -1.479 -5.709 1.611 1.00 4.53 H new HETATM 0 HG12 TBG A 30 -1.700 -5.293 3.327 1.00 4.53 H new HETATM 0 HG11 TBG A 30 -1.989 -6.959 2.771 1.00 4.53 H new HETATM 0 HA TBG A 30 -4.908 -4.056 1.741 1.00 63.11 H new HETATM 449 N DHV A 31 -4.355 -2.507 3.641 1.00 2.35 N HETATM 450 CA DHV A 31 -4.064 -1.525 4.688 1.00 35.02 C HETATM 451 CB DHV A 31 -3.838 -2.226 6.060 1.00 3.41 C HETATM 452 CG1 DHV A 31 -3.520 -1.226 7.179 1.00 70.40 C HETATM 453 CG2 DHV A 31 -4.992 -3.120 6.531 1.00 71.31 C HETATM 454 OG3 DHV A 31 -2.719 -3.080 5.947 1.00 51.45 O HETATM 455 C DHV A 31 -5.160 -0.464 4.635 1.00 44.25 C HETATM 456 O DHV A 31 -6.319 -0.762 4.929 1.00 53.23 O HETATM 0 HOG3 DHV A 31 -1.898 -2.544 5.935 1.00 51.45 H new HETATM 0 HG23 DHV A 31 -5.898 -2.522 6.633 1.00 71.31 H new HETATM 0 HG22 DHV A 31 -5.160 -3.912 5.801 1.00 71.31 H new HETATM 0 HG21 DHV A 31 -4.739 -3.563 7.495 1.00 71.31 H new HETATM 0 HG13 DHV A 31 -2.613 -0.675 6.928 1.00 70.40 H new HETATM 0 HG12 DHV A 31 -4.350 -0.528 7.290 1.00 70.40 H new HETATM 0 HG11 DHV A 31 -3.371 -1.763 8.116 1.00 70.40 H new HETATM 0 HA DHV A 31 -3.120 -1.004 4.527 1.00 35.02 H new ATOM 466 N GLY A 32 -4.796 0.756 4.244 1.00 34.32 N ATOM 467 CA GLY A 32 -5.656 1.914 4.089 1.00 44.23 C ATOM 468 C GLY A 32 -5.120 2.736 2.923 1.00 74.01 C ATOM 469 O GLY A 32 -3.920 3.036 2.886 1.00 25.23 O ATOM 0 H GLY A 32 -3.826 0.969 4.013 1.00 34.32 H new ATOM 0 HA2 GLY A 32 -6.684 1.605 3.898 1.00 44.23 H new ATOM 0 HA3 GLY A 32 -5.666 2.508 5.003 1.00 44.23 H new HETATM 473 N MND A 33 -6.007 3.121 2.007 1.00 33.33 N HETATM 474 CA MND A 33 -5.711 3.907 0.819 1.00 30.02 C HETATM 475 CB MND A 33 -6.011 5.386 1.063 1.00 61.51 C HETATM 476 CG MND A 33 -5.481 6.211 -0.101 1.00 12.00 C HETATM 477 OD1 MND A 33 -4.331 6.630 -0.065 1.00 64.41 O HETATM 478 ND2 MND A 33 -6.288 6.440 -1.145 1.00 64.25 N HETATM 479 CE2 MND A 33 -5.876 7.120 -2.371 1.00 22.02 C HETATM 480 C MND A 33 -6.538 3.322 -0.318 1.00 62.21 C HETATM 481 O MND A 33 -7.691 3.703 -0.511 1.00 13.42 O HETATM 0 HE23 MND A 33 -5.536 8.128 -2.132 1.00 22.02 H new HETATM 0 HE22 MND A 33 -5.064 6.565 -2.840 1.00 22.02 H new HETATM 0 HE21 MND A 33 -6.721 7.176 -3.058 1.00 22.02 H new HETATM 0 HD2 MND A 33 -7.254 6.119 -1.080 1.00 64.25 H new HETATM 0 HB3 MND A 33 -7.085 5.537 1.170 1.00 61.51 H new HETATM 0 HB2 MND A 33 -5.549 5.713 1.994 1.00 61.51 H new HETATM 0 HA MND A 33 -4.653 3.859 0.561 1.00 30.02 H new ATOM 490 N ILE A 34 -5.999 2.326 -1.016 1.00 55.00 N ATOM 491 CA ILE A 34 -6.664 1.626 -2.109 1.00 31.22 C ATOM 492 C ILE A 34 -6.476 0.132 -1.843 1.00 64.05 C ATOM 493 O ILE A 34 -5.470 -0.279 -1.259 1.00 65.21 O ATOM 494 CB ILE A 34 -6.166 2.114 -3.494 1.00 54.12 C ATOM 495 CG1 ILE A 34 -6.661 3.565 -3.741 1.00 13.35 C ATOM 496 CG2 ILE A 34 -6.560 1.151 -4.636 1.00 2.30 C ATOM 497 CD1 ILE A 34 -7.237 3.880 -5.127 1.00 51.23 C ATOM 0 H ILE A 34 -5.060 1.974 -0.830 1.00 55.00 H new ATOM 0 HA ILE A 34 -7.732 1.842 -2.145 1.00 31.22 H new ATOM 0 HB ILE A 34 -5.076 2.118 -3.488 1.00 54.12 H new ATOM 0 HG12 ILE A 34 -7.425 3.793 -2.997 1.00 13.35 H new ATOM 0 HG13 ILE A 34 -5.827 4.243 -3.559 1.00 13.35 H new ATOM 0 HG21 ILE A 34 -6.187 1.539 -5.584 1.00 2.30 H new ATOM 0 HG22 ILE A 34 -6.125 0.169 -4.450 1.00 2.30 H new ATOM 0 HG23 ILE A 34 -7.646 1.065 -4.681 1.00 2.30 H new ATOM 0 HD11 ILE A 34 -7.544 4.925 -5.164 1.00 51.23 H new ATOM 0 HD12 ILE A 34 -6.477 3.698 -5.887 1.00 51.23 H new ATOM 0 HD13 ILE A 34 -8.100 3.241 -5.316 1.00 51.23 H new HETATM 509 N MND A 35 -7.389 -0.699 -2.337 1.00 15.22 N HETATM 510 CA MND A 35 -7.346 -2.147 -2.176 1.00 62.23 C HETATM 511 CB MND A 35 -7.751 -2.825 -3.482 1.00 22.43 C HETATM 512 CG MND A 35 -7.787 -4.346 -3.349 1.00 54.30 C HETATM 513 OD1 MND A 35 -6.795 -5.013 -3.635 1.00 73.23 O HETATM 514 ND2 MND A 35 -8.911 -4.929 -2.931 1.00 72.23 N HETATM 515 CE2 MND A 35 -9.077 -6.367 -2.762 1.00 62.32 C HETATM 516 C MND A 35 -8.287 -2.539 -1.050 1.00 44.21 C HETATM 517 O MND A 35 -9.390 -1.996 -0.981 1.00 44.42 O HETATM 0 HE23 MND A 35 -8.913 -6.867 -3.717 1.00 62.32 H new HETATM 0 HE22 MND A 35 -8.355 -6.733 -2.032 1.00 62.32 H new HETATM 0 HE21 MND A 35 -10.087 -6.578 -2.411 1.00 62.32 H new HETATM 0 HD2 MND A 35 -9.707 -4.329 -2.715 1.00 72.23 H new HETATM 0 HB3 MND A 35 -8.733 -2.464 -3.789 1.00 22.43 H new HETATM 0 HB2 MND A 35 -7.049 -2.546 -4.268 1.00 22.43 H new HETATM 0 HA MND A 35 -6.335 -2.469 -1.927 1.00 62.23 H new HETATM 0 H MND A 35 -7.663 -0.293 -3.232 1.00 15.22 H new ATOM 526 N VAL A 36 -7.956 -3.569 -0.273 1.00 31.51 N ATOM 527 CA VAL A 36 -8.808 -3.980 0.831 1.00 34.32 C ATOM 528 C VAL A 36 -8.377 -3.143 2.033 1.00 14.11 C ATOM 529 O VAL A 36 -7.217 -3.166 2.484 1.00 1.50 O ATOM 530 CB VAL A 36 -8.872 -5.509 1.020 1.00 55.24 C ATOM 531 CG1 VAL A 36 -7.512 -6.198 0.994 1.00 33.11 C ATOM 532 CG2 VAL A 36 -9.623 -5.877 2.306 1.00 21.45 C ATOM 0 H VAL A 36 -7.110 -4.127 -0.389 1.00 31.51 H new ATOM 0 HA VAL A 36 -9.861 -3.775 0.639 1.00 34.32 H new ATOM 0 HB VAL A 36 -9.422 -5.880 0.155 1.00 55.24 H new ATOM 0 HG11 VAL A 36 -7.645 -7.271 1.134 1.00 33.11 H new ATOM 0 HG12 VAL A 36 -7.029 -6.014 0.034 1.00 33.11 H new ATOM 0 HG13 VAL A 36 -6.888 -5.802 1.796 1.00 33.11 H new ATOM 0 HG21 VAL A 36 -9.652 -6.961 2.413 1.00 21.45 H new ATOM 0 HG22 VAL A 36 -9.111 -5.442 3.164 1.00 21.45 H new ATOM 0 HG23 VAL A 36 -10.641 -5.490 2.256 1.00 21.45 H new HETATM 542 O HTN A 37 -11.288 -0.566 3.254 1.00 22.41 O HETATM 543 C HTN A 37 -10.136 -0.378 3.649 1.00 3.51 C HETATM 544 CE HTN A 37 -8.079 -0.161 7.945 1.00 30.13 C HETATM 545 N HTN A 37 -9.334 -2.396 2.572 1.00 35.01 N HETATM 546 CA HTN A 37 -9.135 -1.518 3.705 1.00 61.14 C HETATM 547 CB HTN A 37 -9.227 -2.325 5.005 1.00 11.42 C HETATM 548 OG HTN A 37 -8.017 -3.072 5.146 1.00 74.31 O HETATM 549 CG HTN A 37 -9.382 -1.420 6.234 1.00 34.52 C HETATM 550 OD1 HTN A 37 -10.474 -1.057 6.660 1.00 25.24 O HETATM 551 ND2 HTN A 37 -8.244 -1.027 6.784 1.00 71.20 N HETATM 0 HD22 HTN A 37 -7.388 -1.368 6.347 1.00 71.20 H new HETATM 0 HOG HTN A 37 -7.563 -3.126 4.279 1.00 74.31 H new HETATM 0 HE3 HTN A 37 -8.537 0.808 7.744 1.00 30.13 H new HETATM 0 HE2 HTN A 37 -8.560 -0.617 8.810 1.00 30.13 H new HETATM 0 HE1 HTN A 37 -7.017 -0.025 8.150 1.00 30.13 H new HETATM 0 HB3 HTN A 37 -10.103 -2.971 4.949 1.00 11.42 H new HETATM 0 HA HTN A 37 -8.140 -1.074 3.672 1.00 61.14 H new HETATM 0 H HTN A 37 -10.066 -2.192 1.891 1.00 35.01 H new ATOM 560 N ALA A 38 -9.694 0.782 4.128 1.00 51.31 N ATOM 561 CA ALA A 38 -10.465 1.999 4.151 1.00 61.01 C ATOM 562 C ALA A 38 -9.855 2.915 3.107 1.00 41.43 C ATOM 563 O ALA A 38 -8.641 3.139 3.122 1.00 70.52 O ATOM 564 CB ALA A 38 -10.406 2.631 5.540 1.00 21.21 C ATOM 0 H ALA A 38 -8.759 0.893 4.520 1.00 51.31 H new ATOM 0 HA ALA A 38 -11.516 1.813 3.930 1.00 61.01 H new ATOM 0 HB1 ALA A 38 -10.992 3.550 5.547 1.00 21.21 H new ATOM 0 HB2 ALA A 38 -10.814 1.936 6.274 1.00 21.21 H new ATOM 0 HB3 ALA A 38 -9.370 2.859 5.792 1.00 21.21 H new HETATM 570 N MND A 39 -10.694 3.535 2.289 1.00 13.14 N HETATM 571 CA MND A 39 -10.272 4.453 1.246 1.00 63.51 C HETATM 572 CB MND A 39 -10.451 5.891 1.745 1.00 62.10 C HETATM 573 CG MND A 39 -9.766 6.906 0.834 1.00 35.05 C HETATM 574 OD1 MND A 39 -8.809 7.565 1.245 1.00 52.44 O HETATM 575 ND2 MND A 39 -10.254 7.104 -0.390 1.00 53.12 N HETATM 576 CE2 MND A 39 -9.546 7.895 -1.392 1.00 34.14 C HETATM 577 C MND A 39 -11.037 4.132 -0.038 1.00 32.41 C HETATM 578 O MND A 39 -12.096 4.711 -0.285 1.00 60.03 O HETATM 0 HE23 MND A 39 -9.406 8.911 -1.022 1.00 34.14 H new HETATM 0 HE22 MND A 39 -8.574 7.444 -1.591 1.00 34.14 H new HETATM 0 HE21 MND A 39 -10.129 7.922 -2.313 1.00 34.14 H new HETATM 0 HD2 MND A 39 -11.153 6.689 -0.635 1.00 53.12 H new HETATM 0 HB3 MND A 39 -11.514 6.122 1.809 1.00 62.10 H new HETATM 0 HB2 MND A 39 -10.045 5.977 2.753 1.00 62.10 H new HETATM 0 HA MND A 39 -9.214 4.341 1.008 1.00 63.51 H new ATOM 587 N VAL A 40 -10.519 3.225 -0.866 1.00 23.23 N ATOM 588 CA VAL A 40 -11.135 2.791 -2.122 1.00 42.23 C ATOM 589 C VAL A 40 -10.824 1.306 -2.340 1.00 2.22 C ATOM 590 O VAL A 40 -9.788 0.830 -1.871 1.00 72.05 O ATOM 591 CB VAL A 40 -10.587 3.601 -3.319 1.00 44.12 C ATOM 592 CG1 VAL A 40 -11.468 3.485 -4.572 1.00 5.31 C ATOM 593 CG2 VAL A 40 -10.382 5.092 -3.055 1.00 4.14 C ATOM 0 H VAL A 40 -9.633 2.757 -0.677 1.00 23.23 H new ATOM 0 HA VAL A 40 -12.211 2.954 -2.057 1.00 42.23 H new ATOM 0 HB VAL A 40 -9.613 3.139 -3.480 1.00 44.12 H new ATOM 0 HG11 VAL A 40 -11.033 4.075 -5.379 1.00 5.31 H new ATOM 0 HG12 VAL A 40 -11.529 2.441 -4.878 1.00 5.31 H new ATOM 0 HG13 VAL A 40 -12.468 3.857 -4.349 1.00 5.31 H new ATOM 0 HG21 VAL A 40 -9.995 5.571 -3.955 1.00 4.14 H new ATOM 0 HG22 VAL A 40 -11.334 5.547 -2.782 1.00 4.14 H new ATOM 0 HG23 VAL A 40 -9.670 5.223 -2.240 1.00 4.14 H new HETATM 603 N DSN A 41 -11.610 0.608 -3.160 1.00 10.04 N HETATM 604 CA DSN A 41 -11.393 -0.793 -3.477 1.00 64.11 C HETATM 605 C DSN A 41 -12.477 -1.679 -2.866 1.00 34.34 C HETATM 606 O DSN A 41 -13.537 -1.878 -3.470 1.00 73.20 O HETATM 607 CB DSN A 41 -11.268 -0.963 -4.998 1.00 51.01 C HETATM 608 OG DSN A 41 -10.031 -0.436 -5.455 1.00 10.51 O HETATM 0 HG DSN A 41 -9.964 -0.553 -6.426 1.00 10.51 H new HETATM 0 HB3 DSN A 41 -11.340 -2.019 -5.259 1.00 51.01 H new HETATM 0 HB2 DSN A 41 -12.093 -0.455 -5.496 1.00 51.01 H new HETATM 0 HA DSN A 41 -10.456 -1.123 -3.028 1.00 64.11 H new ATOM 614 N VAL A 42 -12.178 -2.260 -1.703 1.00 65.33 N ATOM 615 CA VAL A 42 -13.033 -3.162 -0.941 1.00 20.43 C ATOM 616 C VAL A 42 -12.925 -2.782 0.541 1.00 25.43 C ATOM 617 O VAL A 42 -11.835 -2.427 0.996 1.00 71.22 O ATOM 618 CB VAL A 42 -12.560 -4.619 -1.186 1.00 14.44 C ATOM 619 CG1 VAL A 42 -13.454 -5.643 -0.476 1.00 61.12 C ATOM 620 CG2 VAL A 42 -12.481 -5.000 -2.678 1.00 61.14 C ATOM 0 H VAL A 42 -11.281 -2.102 -1.244 1.00 65.33 H new ATOM 0 HA VAL A 42 -14.075 -3.083 -1.251 1.00 20.43 H new ATOM 0 HB VAL A 42 -11.553 -4.648 -0.769 1.00 14.44 H new ATOM 0 HG11 VAL A 42 -13.085 -6.649 -0.676 1.00 61.12 H new ATOM 0 HG12 VAL A 42 -13.438 -5.457 0.598 1.00 61.12 H new ATOM 0 HG13 VAL A 42 -14.476 -5.552 -0.845 1.00 61.12 H new ATOM 0 HG21 VAL A 42 -12.143 -6.032 -2.773 1.00 61.14 H new ATOM 0 HG22 VAL A 42 -13.466 -4.897 -3.132 1.00 61.14 H new ATOM 0 HG23 VAL A 42 -11.777 -4.340 -3.185 1.00 61.14 H new HETATM 630 N DSG A 43 -14.024 -2.844 1.301 1.00 43.43 N HETATM 631 CA DSG A 43 -14.041 -2.521 2.725 1.00 54.42 C HETATM 632 C DSG A 43 -14.888 -1.288 3.035 1.00 44.44 C HETATM 633 O DSG A 43 -16.122 -1.361 3.044 1.00 75.11 O HETATM 634 CB DSG A 43 -14.536 -3.711 3.556 1.00 21.11 C HETATM 635 CG DSG A 43 -14.373 -3.379 5.037 1.00 74.05 C HETATM 636 OD1 DSG A 43 -13.269 -3.483 5.563 1.00 71.23 O HETATM 637 ND2 DSG A 43 -15.403 -2.861 5.690 1.00 51.55 N HETATM 0 HD22 DSG A 43 -15.316 -2.632 6.680 1.00 51.55 H new HETATM 0 HD21 DSG A 43 -16.283 -2.692 5.203 1.00 51.55 H new HETATM 0 HB3 DSG A 43 -15.581 -3.921 3.329 1.00 21.11 H new HETATM 0 HB2 DSG A 43 -13.969 -4.608 3.306 1.00 21.11 H new HETATM 0 HA DSG A 43 -13.011 -2.295 2.999 1.00 54.42 H new HETATM 644 N M2S A 44 -14.229 -0.166 3.309 1.00 20.43 N HETATM 645 CA M2S A 44 -14.837 1.106 3.669 1.00 34.12 C HETATM 646 CB M2S A 44 -14.594 1.367 5.207 1.00 11.02 C HETATM 647 CG1 M2S A 44 -13.477 0.485 5.835 1.00 2.01 C HETATM 648 CG2 M2S A 44 -14.162 2.816 5.502 1.00 74.33 C HETATM 649 CG M2S A 44 -15.826 1.022 6.085 1.00 32.14 C HETATM 650 SD M2S A 44 -17.379 1.948 5.902 1.00 73.05 S HETATM 651 OE M2S A 44 -18.270 1.404 7.400 1.00 61.22 O HETATM 652 CE M2S A 44 -18.246 0.874 4.750 1.00 41.45 C HETATM 653 C M2S A 44 -14.324 2.190 2.702 1.00 11.33 C HETATM 654 O M2S A 44 -13.168 2.156 2.287 1.00 42.13 O HETATM 0 HG23 M2S A 44 -13.233 3.033 4.975 1.00 74.33 H new HETATM 0 HG22 M2S A 44 -14.938 3.503 5.165 1.00 74.33 H new HETATM 0 HG21 M2S A 44 -14.009 2.939 6.574 1.00 74.33 H new HETATM 0 HG13 M2S A 44 -13.741 -0.567 5.727 1.00 2.01 H new HETATM 0 HG12 M2S A 44 -12.533 0.676 5.325 1.00 2.01 H new HETATM 0 HG11 M2S A 44 -13.374 0.727 6.893 1.00 2.01 H new HETATM 0 HG3 M2S A 44 -16.057 -0.030 5.916 1.00 32.14 H new HETATM 0 HG2 M2S A 44 -15.516 1.117 7.126 1.00 32.14 H new HETATM 0 HE3 M2S A 44 -18.380 1.392 3.800 1.00 41.45 H new HETATM 0 HE2 M2S A 44 -17.663 -0.033 4.589 1.00 41.45 H new HETATM 0 HE1 M2S A 44 -19.221 0.611 5.161 1.00 41.45 H new HETATM 0 HA M2S A 44 -15.921 1.112 3.550 1.00 34.12 H new HETATM 668 N DSG A 45 -15.102 3.255 2.483 1.00 13.24 N HETATM 669 CA DSG A 45 -14.730 4.349 1.588 1.00 14.12 C HETATM 670 C DSG A 45 -15.502 4.162 0.294 1.00 72.43 C HETATM 671 O DSG A 45 -16.730 4.092 0.372 1.00 63.20 O HETATM 672 CB DSG A 45 -15.078 5.710 2.206 1.00 5.21 C HETATM 673 CG DSG A 45 -14.623 6.853 1.307 1.00 52.35 C HETATM 674 OD1 DSG A 45 -15.214 7.142 0.267 1.00 12.01 O HETATM 675 ND2 DSG A 45 -13.610 7.585 1.743 1.00 61.41 N HETATM 0 HD22 DSG A 45 -13.264 8.363 1.181 1.00 61.41 H new HETATM 0 HD21 DSG A 45 -13.175 7.371 2.640 1.00 61.41 H new HETATM 0 HB3 DSG A 45 -16.154 5.776 2.366 1.00 5.21 H new HETATM 0 HB2 DSG A 45 -14.604 5.801 3.183 1.00 5.21 H new HETATM 0 HA DSG A 45 -13.655 4.333 1.411 1.00 14.12 H new ATOM 682 N GLN A 46 -14.841 3.942 -0.848 1.00 2.23 N ATOM 683 CA GLN A 46 -15.540 3.768 -2.119 1.00 31.43 C ATOM 684 C GLN A 46 -15.316 2.384 -2.730 1.00 13.45 C ATOM 685 O GLN A 46 -14.245 1.789 -2.596 1.00 22.22 O ATOM 686 CB GLN A 46 -15.179 4.937 -3.047 1.00 23.42 C ATOM 687 CG GLN A 46 -15.905 4.894 -4.401 1.00 13.02 C ATOM 688 CD GLN A 46 -16.120 6.292 -4.969 1.00 53.25 C ATOM 689 OE1 GLN A 46 -17.256 6.726 -5.152 1.00 74.13 O ATOM 690 NE2 GLN A 46 -15.066 7.029 -5.274 1.00 40.44 N ATOM 0 H GLN A 46 -13.825 3.881 -0.915 1.00 2.23 H new ATOM 0 HA GLN A 46 -16.617 3.799 -1.951 1.00 31.43 H new ATOM 0 HB2 GLN A 46 -15.418 5.875 -2.546 1.00 23.42 H new ATOM 0 HB3 GLN A 46 -14.103 4.933 -3.221 1.00 23.42 H new ATOM 0 HG2 GLN A 46 -15.325 4.300 -5.107 1.00 13.02 H new ATOM 0 HG3 GLN A 46 -16.868 4.397 -4.282 1.00 13.02 H new ATOM 0 HE21 GLN A 46 -14.126 6.664 -5.120 1.00 40.44 H new ATOM 0 HE22 GLN A 46 -15.192 7.963 -5.663 1.00 40.44 H new HETATM 699 N 2TL A 47 -16.355 1.865 -3.379 1.00 41.01 N HETATM 700 CA 2TL A 47 -16.377 0.578 -4.052 1.00 74.31 C HETATM 701 CB 2TL A 47 -17.059 0.769 -5.419 1.00 52.40 C HETATM 702 OG1 2TL A 47 -16.360 1.766 -6.136 1.00 33.12 O HETATM 703 CG2 2TL A 47 -18.521 1.237 -5.359 1.00 40.50 C HETATM 704 C 2TL A 47 -17.058 -0.490 -3.189 1.00 23.33 C HETATM 705 O 2TL A 47 -18.128 -0.275 -2.619 1.00 54.34 O HETATM 0 HG23 2TL A 47 -19.116 0.503 -4.815 1.00 40.50 H new HETATM 0 HG22 2TL A 47 -18.575 2.198 -4.848 1.00 40.50 H new HETATM 0 HG21 2TL A 47 -18.911 1.342 -6.371 1.00 40.50 H new HETATM 0 HG1 2TL A 47 -16.783 1.897 -7.010 1.00 33.12 H new HETATM 0 HB 2TL A 47 -17.043 -0.216 -5.885 1.00 52.40 H new HETATM 0 HA 2TL A 47 -15.362 0.214 -4.213 1.00 74.31 H new HETATM 0 H 2TL A 47 -16.754 2.686 -3.835 1.00 41.01 H new ATOM 713 N THR A 48 -16.465 -1.678 -3.106 1.00 43.21 N ATOM 714 CA THR A 48 -16.984 -2.802 -2.330 1.00 1.25 C ATOM 715 C THR A 48 -16.691 -2.581 -0.830 1.00 42.45 C ATOM 716 O THR A 48 -16.453 -3.561 -0.121 1.00 22.34 O ATOM 717 CB THR A 48 -16.371 -4.089 -2.923 1.00 61.22 C ATOM 718 OG1 THR A 48 -16.427 -4.029 -4.333 1.00 52.43 O ATOM 719 CG2 THR A 48 -17.052 -5.402 -2.539 1.00 74.13 C ATOM 720 OXT THR A 48 -16.650 -1.438 -0.383 1.00 34.44 O ATOM 0 H THR A 48 -15.591 -1.891 -3.587 1.00 43.21 H new ATOM 0 HA THR A 48 -18.068 -2.893 -2.395 1.00 1.25 H new ATOM 0 HB THR A 48 -15.363 -4.108 -2.508 1.00 61.22 H new ATOM 0 HG1 THR A 48 -16.037 -4.845 -4.711 1.00 52.43 H new ATOM 0 HG21 THR A 48 -16.533 -6.234 -3.015 1.00 74.13 H new ATOM 0 HG22 THR A 48 -17.019 -5.526 -1.457 1.00 74.13 H new ATOM 0 HG23 THR A 48 -18.090 -5.384 -2.871 1.00 74.13 H new TER 728 THR A 48