USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, 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 H2 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 2 I2M H2 : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 I2M H : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 4 TBG H2 : A 4 TBG N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 TDD H2 : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 5 TDD H : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 6 TBG H2 : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 6 TBG H : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 8 TBG H2 : A 8 TBG N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 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 22 LMQ H : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 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 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 32:sc= 0.495 USER MOD Single : A 23 DHV OG3 : rot 180:sc= 0 USER MOD Single : A 29 HTN OG : rot -150:sc= -0.0447 USER MOD Single : A 31 DHV OG3 : rot 57:sc= 1.25 USER MOD Single : A 37 HTN OG : rot -170:sc= 0.0447 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -171:sc= -0.653 (180deg=-0.766) 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= 0.0599 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.142 4.155 4.096 1.00 41.35 C HETATM 2 O1 MHE A 0 16.505 4.697 3.195 1.00 64.51 O HETATM 3 C2 MHE A 0 17.820 4.909 5.098 1.00 5.15 C HETATM 4 O2 MHE A 0 17.674 4.723 6.311 1.00 73.41 O HETATM 5 C3 MHE A 0 18.652 6.098 4.595 1.00 41.03 C HETATM 6 C4 MHE A 0 19.770 5.711 3.603 1.00 55.02 C HETATM 7 C5 MHE A 0 20.847 6.789 3.352 1.00 54.01 C HETATM 8 C6 MHE A 0 21.745 6.373 2.183 1.00 65.44 C HETATM 9 C7 MHE A 0 21.755 6.930 4.571 1.00 22.12 C HETATM 10 C8 MHE A 0 20.235 8.154 3.023 1.00 43.40 C HETATM 0 H8B MHE A 0 19.624 8.072 2.124 1.00 43.40 H new HETATM 0 H8A MHE A 0 19.614 8.484 3.855 1.00 43.40 H new HETATM 0 H8 MHE A 0 21.032 8.879 2.855 1.00 43.40 H new HETATM 0 H7B MHE A 0 21.159 7.219 5.437 1.00 22.12 H new HETATM 0 H7A MHE A 0 22.247 5.978 4.771 1.00 22.12 H new HETATM 0 H7 MHE A 0 22.508 7.694 4.377 1.00 22.12 H new HETATM 0 H6B MHE A 0 22.233 5.427 2.418 1.00 65.44 H new HETATM 0 H6A MHE A 0 21.140 6.255 1.284 1.00 65.44 H new HETATM 0 H6 MHE A 0 22.501 7.140 2.014 1.00 65.44 H new HETATM 0 H4A MHE A 0 20.262 4.811 3.972 1.00 55.02 H new HETATM 0 H4 MHE A 0 19.310 5.454 2.649 1.00 55.02 H new HETATM 0 H3A MHE A 0 17.987 6.815 4.114 1.00 41.03 H new HETATM 0 H3 MHE A 0 19.100 6.602 5.451 1.00 41.03 H new ATOM 24 N GLY A 1 17.905 3.049 4.004 1.00 32.23 N ATOM 25 CA GLY A 1 18.500 2.566 2.756 1.00 62.45 C ATOM 26 C GLY A 1 17.638 2.664 1.517 1.00 72.44 C ATOM 27 O GLY A 1 16.454 2.340 1.531 1.00 43.11 O ATOM 0 H1 GLY A 1 18.586 2.932 4.781 1.00 32.23 H new ATOM 0 HA2 GLY A 1 19.419 3.124 2.578 1.00 62.45 H new ATOM 0 HA3 GLY A 1 18.782 1.522 2.894 1.00 62.45 H new HETATM 31 N I2M A 2 18.327 2.970 0.428 1.00 43.13 N HETATM 32 CA I2M A 2 17.778 3.157 -0.905 1.00 2.41 C HETATM 33 CB I2M A 2 18.302 4.486 -1.564 1.00 34.02 C HETATM 34 CG3 I2M A 2 19.641 4.324 -2.319 1.00 55.04 C HETATM 35 CG2 I2M A 2 17.271 4.941 -2.612 1.00 41.31 C HETATM 36 CG1 I2M A 2 18.579 5.661 -0.582 1.00 24.40 C HETATM 37 CD1 I2M A 2 17.407 6.182 0.249 1.00 61.44 C HETATM 38 C I2M A 2 18.059 1.889 -1.722 1.00 51.34 C HETATM 39 O I2M A 2 19.218 1.476 -1.860 1.00 43.01 O HETATM 0 HG33 I2M A 2 20.410 3.982 -1.626 1.00 55.04 H new HETATM 0 HG32 I2M A 2 19.522 3.593 -3.118 1.00 55.04 H new HETATM 0 HG31 I2M A 2 19.937 5.283 -2.745 1.00 55.04 H new HETATM 0 HG23 I2M A 2 17.157 4.166 -3.370 1.00 41.31 H new HETATM 0 HG22 I2M A 2 16.311 5.117 -2.126 1.00 41.31 H new HETATM 0 HG21 I2M A 2 17.613 5.862 -3.083 1.00 41.31 H new HETATM 0 HG13 I2M A 2 19.364 5.346 0.105 1.00 24.40 H new HETATM 0 HG12 I2M A 2 18.977 6.495 -1.160 1.00 24.40 H new HETATM 0 HD13 I2M A 2 16.622 6.543 -0.415 1.00 61.44 H new HETATM 0 HD12 I2M A 2 17.015 5.377 0.870 1.00 61.44 H new HETATM 0 HD11 I2M A 2 17.747 6.998 0.886 1.00 61.44 H new HETATM 0 HA I2M A 2 16.697 3.290 -0.863 1.00 2.41 H new ATOM 53 N GLY A 3 17.037 1.225 -2.256 1.00 73.03 N ATOM 54 CA GLY A 3 17.214 0.030 -3.071 1.00 35.42 C ATOM 55 C GLY A 3 16.250 -1.090 -2.732 1.00 15.35 C ATOM 56 O GLY A 3 15.140 -0.853 -2.256 1.00 24.12 O ATOM 0 H GLY A 3 16.063 1.502 -2.135 1.00 73.03 H new ATOM 0 HA2 GLY A 3 17.092 0.296 -4.121 1.00 35.42 H new ATOM 0 HA3 GLY A 3 18.235 -0.333 -2.950 1.00 35.42 H new HETATM 60 N TBG A 4 16.654 -2.316 -3.046 1.00 1.22 N HETATM 61 CA TBG A 4 15.863 -3.515 -2.816 1.00 63.42 C HETATM 62 CB TBG A 4 16.095 -4.499 -4.009 1.00 24.14 C HETATM 63 CG1 TBG A 4 15.970 -3.768 -5.366 1.00 54.03 C HETATM 64 CG2 TBG A 4 17.492 -5.153 -4.020 1.00 32.12 C HETATM 65 CG3 TBG A 4 15.041 -5.618 -3.990 1.00 3.11 C HETATM 66 C TBG A 4 16.222 -4.093 -1.431 1.00 4.43 C HETATM 67 O TBG A 4 17.405 -4.090 -1.076 1.00 64.42 O HETATM 0 HG33 TBG A 4 15.114 -6.171 -3.054 1.00 3.11 H new HETATM 0 HG32 TBG A 4 14.046 -5.182 -4.077 1.00 3.11 H new HETATM 0 HG31 TBG A 4 15.215 -6.296 -4.826 1.00 3.11 H new HETATM 0 HG23 TBG A 4 18.256 -4.378 -4.089 1.00 32.12 H new HETATM 0 HG22 TBG A 4 17.634 -5.722 -3.101 1.00 32.12 H new HETATM 0 HG21 TBG A 4 17.574 -5.821 -4.877 1.00 32.12 H new HETATM 0 HG13 TBG A 4 14.972 -3.339 -5.457 1.00 54.03 H new HETATM 0 HG12 TBG A 4 16.713 -2.973 -5.421 1.00 54.03 H new HETATM 0 HG11 TBG A 4 16.136 -4.476 -6.178 1.00 54.03 H new HETATM 0 HA TBG A 4 14.793 -3.307 -2.789 1.00 63.42 H new HETATM 0 H TBG A 4 17.230 -2.238 -3.884 1.00 1.22 H new HETATM 79 N TDD A 5 15.258 -4.613 -0.662 1.00 0.52 N HETATM 80 CA TDD A 5 15.509 -5.213 0.652 1.00 74.22 C HETATM 81 CB TDD A 5 15.593 -6.764 0.519 1.00 2.12 C HETATM 82 CG1 TDD A 5 15.706 -7.453 1.890 1.00 72.22 C HETATM 83 CG2 TDD A 5 14.397 -7.382 -0.233 1.00 20.14 C HETATM 84 CG3 TDD A 5 16.868 -7.149 -0.255 1.00 14.22 C HETATM 85 C TDD A 5 14.526 -4.705 1.722 1.00 4.40 C HETATM 86 O TDD A 5 13.352 -5.092 1.751 1.00 4.25 O HETATM 0 HG33 TDD A 5 16.839 -6.702 -1.249 1.00 14.22 H new HETATM 0 HG32 TDD A 5 17.744 -6.784 0.282 1.00 14.22 H new HETATM 0 HG31 TDD A 5 16.924 -8.234 -0.347 1.00 14.22 H new HETATM 0 HG23 TDD A 5 13.474 -7.150 0.298 1.00 20.14 H new HETATM 0 HG22 TDD A 5 14.349 -6.970 -1.241 1.00 20.14 H new HETATM 0 HG21 TDD A 5 14.521 -8.463 -0.288 1.00 20.14 H new HETATM 0 HG13 TDD A 5 16.605 -7.105 2.399 1.00 72.22 H new HETATM 0 HG12 TDD A 5 14.831 -7.210 2.493 1.00 72.22 H new HETATM 0 HG11 TDD A 5 15.762 -8.533 1.751 1.00 72.22 H new HETATM 0 HA TDD A 5 16.481 -4.884 1.020 1.00 74.22 H new HETATM 98 N TBG A 6 15.068 -3.932 2.669 1.00 62.33 N HETATM 99 CA TBG A 6 14.392 -3.330 3.809 1.00 71.42 C HETATM 100 CB TBG A 6 14.701 -4.134 5.107 1.00 24.44 C HETATM 101 CG1 TBG A 6 14.066 -5.532 4.995 1.00 62.13 C HETATM 102 CG2 TBG A 6 16.205 -4.371 5.382 1.00 41.41 C HETATM 103 CG3 TBG A 6 14.065 -3.457 6.332 1.00 35.13 C HETATM 104 C TBG A 6 14.771 -1.840 3.812 1.00 4.13 C HETATM 105 O TBG A 6 15.844 -1.459 4.295 1.00 43.44 O HETATM 0 HG33 TBG A 6 14.465 -2.449 6.439 1.00 35.13 H new HETATM 0 HG32 TBG A 6 12.984 -3.406 6.199 1.00 35.13 H new HETATM 0 HG31 TBG A 6 14.294 -4.036 7.227 1.00 35.13 H new HETATM 0 HG23 TBG A 6 16.642 -4.931 4.555 1.00 41.41 H new HETATM 0 HG22 TBG A 6 16.713 -3.411 5.479 1.00 41.41 H new HETATM 0 HG21 TBG A 6 16.321 -4.938 6.306 1.00 41.41 H new HETATM 0 HG13 TBG A 6 12.987 -5.433 4.873 1.00 62.13 H new HETATM 0 HG12 TBG A 6 14.483 -6.053 4.133 1.00 62.13 H new HETATM 0 HG11 TBG A 6 14.278 -6.101 5.900 1.00 62.13 H new HETATM 0 HA TBG A 6 13.305 -3.377 3.747 1.00 71.42 H new HETATM 117 N DAL A 7 13.894 -0.977 3.308 1.00 75.42 N HETATM 118 CA DAL A 7 14.103 0.461 3.205 1.00 12.52 C HETATM 119 CB DAL A 7 13.762 1.154 4.531 1.00 42.43 C HETATM 120 C DAL A 7 13.205 0.997 2.093 1.00 74.51 C HETATM 121 O DAL A 7 12.076 0.520 1.943 1.00 32.20 O HETATM 0 HB3 DAL A 7 12.718 0.967 4.781 1.00 42.43 H new HETATM 0 HB2 DAL A 7 14.401 0.761 5.322 1.00 42.43 H new HETATM 0 HB1 DAL A 7 13.925 2.227 4.433 1.00 42.43 H new HETATM 0 HA DAL A 7 15.150 0.663 2.979 1.00 12.52 H new HETATM 127 N TBG A 8 13.589 2.122 1.496 1.00 33.11 N HETATM 128 CA TBG A 8 12.841 2.759 0.422 1.00 33.44 C HETATM 129 CB TBG A 8 12.926 4.308 0.535 1.00 73.24 C HETATM 130 CG1 TBG A 8 11.908 4.952 -0.424 1.00 42.14 C HETATM 131 CG2 TBG A 8 12.592 4.795 1.960 1.00 53.51 C HETATM 132 CG3 TBG A 8 14.326 4.837 0.218 1.00 65.04 C HETATM 133 C TBG A 8 13.347 2.158 -0.902 1.00 53.45 C HETATM 134 O TBG A 8 14.557 2.009 -1.092 1.00 74.21 O HETATM 0 HG33 TBG A 8 15.044 4.408 0.917 1.00 65.04 H new HETATM 0 HG32 TBG A 8 14.599 4.558 -0.800 1.00 65.04 H new HETATM 0 HG31 TBG A 8 14.334 5.923 0.311 1.00 65.04 H new HETATM 0 HG23 TBG A 8 11.580 4.487 2.222 1.00 53.51 H new HETATM 0 HG22 TBG A 8 13.298 4.360 2.668 1.00 53.51 H new HETATM 0 HG21 TBG A 8 12.662 5.882 1.999 1.00 53.51 H new HETATM 0 HG13 TBG A 8 12.131 4.651 -1.447 1.00 42.14 H new HETATM 0 HG12 TBG A 8 10.902 4.624 -0.161 1.00 42.14 H new HETATM 0 HG11 TBG A 8 11.969 6.037 -0.344 1.00 42.14 H new HETATM 0 HA TBG A 8 11.771 2.559 0.481 1.00 33.44 H new HETATM 0 H TBG A 8 14.075 2.693 2.188 1.00 33.11 H new HETATM 146 N TDD A 9 12.462 1.913 -1.872 1.00 42.14 N HETATM 147 CA TDD A 9 12.823 1.343 -3.170 1.00 45.24 C HETATM 148 CB TDD A 9 12.974 2.426 -4.277 1.00 13.31 C HETATM 149 CG1 TDD A 9 14.214 3.300 -3.994 1.00 32.15 C HETATM 150 CG2 TDD A 9 13.223 1.764 -5.645 1.00 33.23 C HETATM 151 CG3 TDD A 9 11.765 3.371 -4.372 1.00 54.31 C HETATM 152 C TDD A 9 11.867 0.176 -3.447 1.00 4.21 C HETATM 153 O TDD A 9 10.736 0.360 -3.912 1.00 2.23 O HETATM 0 HG33 TDD A 9 10.869 2.793 -4.598 1.00 54.31 H new HETATM 0 HG32 TDD A 9 11.633 3.889 -3.422 1.00 54.31 H new HETATM 0 HG31 TDD A 9 11.935 4.101 -5.163 1.00 54.31 H new HETATM 0 HG23 TDD A 9 14.137 1.171 -5.601 1.00 33.23 H new HETATM 0 HG22 TDD A 9 12.382 1.117 -5.894 1.00 33.23 H new HETATM 0 HG21 TDD A 9 13.326 2.535 -6.409 1.00 33.23 H new HETATM 0 HG13 TDD A 9 14.101 3.789 -3.027 1.00 32.15 H new HETATM 0 HG12 TDD A 9 15.106 2.673 -3.982 1.00 32.15 H new HETATM 0 HG11 TDD A 9 14.312 4.055 -4.774 1.00 32.15 H new HETATM 0 HA TDD A 9 13.828 0.921 -3.164 1.00 45.24 H new ATOM 165 N ALA A 10 12.328 -1.042 -3.159 1.00 43.51 N ATOM 166 CA ALA A 10 11.553 -2.253 -3.341 1.00 43.33 C ATOM 167 C ALA A 10 11.771 -3.161 -2.138 1.00 54.34 C ATOM 168 O ALA A 10 12.865 -3.194 -1.565 1.00 71.23 O ATOM 169 CB ALA A 10 11.950 -2.935 -4.649 1.00 71.33 C ATOM 0 H ALA A 10 13.263 -1.209 -2.788 1.00 43.51 H new ATOM 0 HA ALA A 10 10.491 -2.018 -3.408 1.00 43.33 H new ATOM 0 HB1 ALA A 10 11.363 -3.844 -4.778 1.00 71.33 H new ATOM 0 HB2 ALA A 10 11.761 -2.260 -5.483 1.00 71.33 H new ATOM 0 HB3 ALA A 10 13.010 -3.188 -4.620 1.00 71.33 H new ATOM 175 N GLY A 11 10.793 -4.015 -1.868 1.00 24.14 N ATOM 176 CA GLY A 11 10.837 -4.927 -0.744 1.00 43.33 C ATOM 177 C GLY A 11 10.008 -4.285 0.357 1.00 11.51 C ATOM 178 O GLY A 11 8.994 -3.632 0.081 1.00 31.00 O ATOM 0 H GLY A 11 9.944 -4.091 -2.428 1.00 24.14 H new ATOM 0 HA2 GLY A 11 10.433 -5.902 -1.018 1.00 43.33 H new ATOM 0 HA3 GLY A 11 11.863 -5.089 -0.414 1.00 43.33 H new ATOM 182 N ALA A 12 10.351 -4.569 1.608 1.00 21.32 N ATOM 183 CA ALA A 12 9.636 -4.010 2.736 1.00 2.32 C ATOM 184 C ALA A 12 10.183 -2.629 3.079 1.00 41.13 C ATOM 185 O ALA A 12 11.368 -2.345 2.905 1.00 24.34 O ATOM 186 CB ALA A 12 9.779 -4.934 3.945 1.00 60.14 C ATOM 0 H ALA A 12 11.123 -5.186 1.861 1.00 21.32 H new ATOM 0 HA ALA A 12 8.583 -3.916 2.472 1.00 2.32 H new ATOM 0 HB1 ALA A 12 9.240 -4.511 4.792 1.00 60.14 H new ATOM 0 HB2 ALA A 12 9.366 -5.914 3.705 1.00 60.14 H new ATOM 0 HB3 ALA A 12 10.833 -5.038 4.201 1.00 60.14 H new HETATM 192 N TDD A 13 9.350 -1.843 3.745 1.00 24.22 N HETATM 193 CA TDD A 13 9.635 -0.506 4.223 1.00 23.14 C HETATM 194 CB TDD A 13 9.549 -0.519 5.778 1.00 42.12 C HETATM 195 CG1 TDD A 13 8.263 -1.157 6.347 1.00 53.02 C HETATM 196 CG2 TDD A 13 10.732 -1.346 6.330 1.00 55.41 C HETATM 197 CG3 TDD A 13 9.681 0.891 6.360 1.00 52.22 C HETATM 198 C TDD A 13 8.714 0.436 3.445 1.00 32.05 C HETATM 199 O TDD A 13 7.581 0.697 3.839 1.00 14.24 O HETATM 0 HG33 TDD A 13 10.643 1.315 6.072 1.00 52.22 H new HETATM 0 HG32 TDD A 13 8.878 1.520 5.976 1.00 52.22 H new HETATM 0 HG31 TDD A 13 9.616 0.843 7.447 1.00 52.22 H new HETATM 0 HG23 TDD A 13 10.674 -2.365 5.947 1.00 55.41 H new HETATM 0 HG22 TDD A 13 11.672 -0.893 6.014 1.00 55.41 H new HETATM 0 HG21 TDD A 13 10.686 -1.365 7.419 1.00 55.41 H new HETATM 0 HG13 TDD A 13 7.394 -0.606 5.988 1.00 53.02 H new HETATM 0 HG12 TDD A 13 8.196 -2.194 6.019 1.00 53.02 H new HETATM 0 HG11 TDD A 13 8.291 -1.122 7.436 1.00 53.02 H new HETATM 0 HA TDD A 13 10.642 -0.134 4.034 1.00 23.14 H new ATOM 211 N ALA A 14 9.201 0.961 2.323 1.00 32.11 N ATOM 212 CA ALA A 14 8.434 1.848 1.465 1.00 42.23 C ATOM 213 C ALA A 14 8.817 1.585 0.018 1.00 45.20 C ATOM 214 O ALA A 14 9.994 1.356 -0.272 1.00 12.23 O ATOM 215 CB ALA A 14 8.688 3.311 1.826 1.00 30.12 C ATOM 0 H ALA A 14 10.146 0.779 1.985 1.00 32.11 H new ATOM 0 HA ALA A 14 7.371 1.653 1.606 1.00 42.23 H new ATOM 0 HB1 ALA A 14 8.102 3.955 1.170 1.00 30.12 H new ATOM 0 HB2 ALA A 14 8.396 3.486 2.861 1.00 30.12 H new ATOM 0 HB3 ALA A 14 9.747 3.537 1.705 1.00 30.12 H new HETATM 221 N MND A 15 7.905 1.828 -0.916 1.00 62.12 N HETATM 222 CA MND A 15 8.172 1.601 -2.328 1.00 40.44 C HETATM 223 CB MND A 15 8.347 2.888 -3.146 1.00 54.34 C HETATM 224 CG MND A 15 7.167 3.853 -3.143 1.00 25.24 C HETATM 225 OD1 MND A 15 6.703 4.281 -4.198 1.00 34.11 O HETATM 226 ND2 MND A 15 6.911 4.460 -1.981 1.00 12.53 N HETATM 227 CE2 MND A 15 5.697 5.196 -1.702 1.00 63.20 C HETATM 228 C MND A 15 7.175 0.610 -2.899 1.00 40.40 C HETATM 229 O MND A 15 5.962 0.697 -2.678 1.00 43.20 O HETATM 0 HE23 MND A 15 5.600 6.020 -2.409 1.00 63.20 H new HETATM 0 HE22 MND A 15 4.838 4.532 -1.799 1.00 63.20 H new HETATM 0 HE21 MND A 15 5.736 5.591 -0.687 1.00 63.20 H new HETATM 0 HD2 MND A 15 7.615 4.401 -1.245 1.00 12.53 H new HETATM 0 HB3 MND A 15 9.223 3.417 -2.770 1.00 54.34 H new HETATM 0 HB2 MND A 15 8.561 2.611 -4.178 1.00 54.34 H new HETATM 0 HA MND A 15 9.156 1.139 -2.411 1.00 40.44 H new HETATM 238 N HVA A 16 7.732 -0.421 -3.529 1.00 13.42 N HETATM 239 CA HVA A 16 6.995 -1.503 -4.151 1.00 13.04 C HETATM 240 CB HVA A 16 7.344 -1.545 -5.654 1.00 73.10 C HETATM 241 CG1 HVA A 16 6.602 -2.707 -6.326 1.00 14.25 C HETATM 242 CG2 HVA A 16 6.997 -0.230 -6.368 1.00 12.23 C HETATM 243 OG3 HVA A 16 8.736 -1.727 -5.826 1.00 1.34 O HETATM 244 C HVA A 16 7.334 -2.798 -3.401 1.00 43.45 C HETATM 245 O HVA A 16 8.468 -3.273 -3.503 1.00 25.32 O HETATM 0 HOG3 HVA A 16 9.088 -2.270 -5.090 1.00 1.34 H new HETATM 0 HG23 HVA A 16 5.928 -0.036 -6.274 1.00 12.23 H new HETATM 0 HG22 HVA A 16 7.555 0.589 -5.914 1.00 12.23 H new HETATM 0 HG21 HVA A 16 7.261 -0.308 -7.423 1.00 12.23 H new HETATM 0 HG13 HVA A 16 6.899 -3.647 -5.860 1.00 14.25 H new HETATM 0 HG12 HVA A 16 5.527 -2.569 -6.209 1.00 14.25 H new HETATM 0 HG11 HVA A 16 6.851 -2.733 -7.387 1.00 14.25 H new HETATM 0 HA HVA A 16 5.916 -1.362 -4.088 1.00 13.04 H new ATOM 255 N GLY A 17 6.382 -3.367 -2.668 1.00 73.34 N ATOM 256 CA GLY A 17 6.566 -4.599 -1.920 1.00 33.21 C ATOM 257 C GLY A 17 5.675 -4.613 -0.692 1.00 31.22 C ATOM 258 O GLY A 17 4.580 -5.182 -0.736 1.00 10.13 O ATOM 0 H GLY A 17 5.445 -2.975 -2.578 1.00 73.34 H new ATOM 0 HA2 GLY A 17 6.334 -5.455 -2.554 1.00 33.21 H new ATOM 0 HA3 GLY A 17 7.609 -4.697 -1.621 1.00 33.21 H new ATOM 262 N ALA A 18 6.165 -4.087 0.428 1.00 65.15 N ATOM 263 CA ALA A 18 5.417 -4.031 1.672 1.00 50.31 C ATOM 264 C ALA A 18 5.739 -2.766 2.460 1.00 43.02 C ATOM 265 O ALA A 18 6.834 -2.207 2.333 1.00 52.33 O ATOM 266 CB ALA A 18 5.713 -5.281 2.509 1.00 54.32 C ATOM 0 H ALA A 18 7.100 -3.686 0.494 1.00 65.15 H new ATOM 0 HA ALA A 18 4.354 -4.003 1.433 1.00 50.31 H new ATOM 0 HB1 ALA A 18 5.150 -5.236 3.442 1.00 54.32 H new ATOM 0 HB2 ALA A 18 5.420 -6.170 1.951 1.00 54.32 H new ATOM 0 HB3 ALA A 18 6.779 -5.327 2.730 1.00 54.32 H new ATOM 272 N GLY A 19 4.841 -2.396 3.367 1.00 52.23 N ATOM 273 CA GLY A 19 4.977 -1.226 4.216 1.00 42.22 C ATOM 274 C GLY A 19 4.152 -0.081 3.649 1.00 52.20 C ATOM 275 O GLY A 19 2.936 -0.135 3.780 1.00 61.22 O ATOM 0 H GLY A 19 3.979 -2.916 3.533 1.00 52.23 H new ATOM 0 HA2 GLY A 19 4.646 -1.459 5.228 1.00 42.22 H new ATOM 0 HA3 GLY A 19 6.025 -0.933 4.283 1.00 42.22 H new HETATM 279 N TBG A 20 4.746 0.906 2.971 1.00 21.33 N HETATM 280 CA TBG A 20 3.992 2.030 2.409 1.00 61.24 C HETATM 281 CB TBG A 20 4.105 3.309 3.288 1.00 12.01 C HETATM 282 CG1 TBG A 20 5.547 3.819 3.441 1.00 50.13 C HETATM 283 CG2 TBG A 20 3.235 4.435 2.694 1.00 33.14 C HETATM 284 CG3 TBG A 20 3.565 3.035 4.706 1.00 74.42 C HETATM 285 C TBG A 20 4.326 2.217 0.922 1.00 5.01 C HETATM 286 O TBG A 20 5.473 2.448 0.535 1.00 33.43 O HETATM 0 HG33 TBG A 20 2.518 2.737 4.645 1.00 74.42 H new HETATM 0 HG32 TBG A 20 4.144 2.235 5.167 1.00 74.42 H new HETATM 0 HG31 TBG A 20 3.651 3.939 5.309 1.00 74.42 H new HETATM 0 HG23 TBG A 20 3.575 4.663 1.684 1.00 33.14 H new HETATM 0 HG22 TBG A 20 2.194 4.112 2.662 1.00 33.14 H new HETATM 0 HG21 TBG A 20 3.320 5.327 3.315 1.00 33.14 H new HETATM 0 HG13 TBG A 20 6.159 3.047 3.907 1.00 50.13 H new HETATM 0 HG12 TBG A 20 5.954 4.060 2.459 1.00 50.13 H new HETATM 0 HG11 TBG A 20 5.553 4.712 4.065 1.00 50.13 H new HETATM 0 HA TBG A 20 2.928 1.796 2.436 1.00 61.24 H new HETATM 298 N MND A 21 3.300 2.125 0.082 1.00 73.03 N HETATM 299 CA MND A 21 3.350 2.279 -1.368 1.00 53.21 C HETATM 300 CB MND A 21 2.703 3.620 -1.723 1.00 5.22 C HETATM 301 CG MND A 21 2.597 3.868 -3.228 1.00 23.10 C HETATM 302 OD1 MND A 21 3.395 3.377 -4.028 1.00 40.02 O HETATM 303 ND2 MND A 21 1.592 4.649 -3.636 1.00 25.22 N HETATM 304 CE2 MND A 21 1.203 4.848 -5.021 1.00 63.44 C HETATM 305 C MND A 21 2.495 1.172 -1.962 1.00 43.41 C HETATM 306 O MND A 21 1.367 1.018 -1.496 1.00 55.31 O HETATM 0 HE23 MND A 21 2.040 5.270 -5.577 1.00 63.44 H new HETATM 0 HE22 MND A 21 0.921 3.891 -5.461 1.00 63.44 H new HETATM 0 HE21 MND A 21 0.355 5.532 -5.066 1.00 63.44 H new HETATM 0 HD2 MND A 21 1.058 5.142 -2.921 1.00 25.22 H new HETATM 0 HB3 MND A 21 1.706 3.660 -1.285 1.00 5.22 H new HETATM 0 HB2 MND A 21 3.282 4.425 -1.270 1.00 5.22 H new HETATM 0 HA MND A 21 4.374 2.237 -1.740 1.00 53.21 H new HETATM 315 N LMQ A 22 2.963 0.398 -2.944 1.00 42.44 N HETATM 316 CA LMQ A 22 2.120 -0.660 -3.508 1.00 64.15 C HETATM 317 CB LMQ A 22 1.963 -0.560 -5.046 1.00 2.24 C HETATM 318 CB2 LMQ A 22 1.703 0.888 -5.487 1.00 42.44 C HETATM 319 CG LMQ A 22 3.136 -1.149 -5.858 1.00 45.12 C HETATM 320 CD LMQ A 22 3.005 -1.045 -7.376 1.00 13.32 C HETATM 321 OE1 LMQ A 22 3.965 -0.743 -8.078 1.00 5.23 O HETATM 322 NE2 LMQ A 22 1.825 -1.239 -7.933 1.00 61.22 N HETATM 323 C LMQ A 22 2.573 -2.043 -3.055 1.00 15.44 C HETATM 324 O LMQ A 22 3.765 -2.352 -3.099 1.00 64.23 O HETATM 0 HE22 LMQ A 22 1.722 -1.173 -8.946 1.00 61.22 H new HETATM 0 HE21 LMQ A 22 1.016 -1.455 -7.351 1.00 61.22 H new HETATM 0 HB23 LMQ A 22 0.787 1.251 -5.021 1.00 42.44 H new HETATM 0 HB22 LMQ A 22 2.540 1.517 -5.182 1.00 42.44 H new HETATM 0 HB21 LMQ A 22 1.597 0.925 -6.571 1.00 42.44 H new HETATM 0 HG3 LMQ A 22 4.054 -0.645 -5.555 1.00 45.12 H new HETATM 0 HG2 LMQ A 22 3.247 -2.200 -5.592 1.00 45.12 H new HETATM 0 HB3 LMQ A 22 1.096 -1.182 -5.271 1.00 2.24 H new HETATM 0 HA LMQ A 22 1.120 -0.503 -3.105 1.00 64.15 H new HETATM 335 N DHV A 23 1.599 -2.907 -2.769 1.00 42.30 N HETATM 336 CA DHV A 23 1.805 -4.283 -2.360 1.00 21.44 C HETATM 337 CB DHV A 23 1.436 -5.220 -3.549 1.00 12.11 C HETATM 338 CG1 DHV A 23 -0.053 -5.243 -3.926 1.00 14.34 C HETATM 339 CG2 DHV A 23 2.174 -4.797 -4.827 1.00 52.04 C HETATM 340 OG3 DHV A 23 1.849 -6.546 -3.296 1.00 32.02 O HETATM 341 C DHV A 23 1.016 -4.533 -1.073 1.00 33.43 C HETATM 342 O DHV A 23 -0.198 -4.321 -1.058 1.00 33.41 O HETATM 0 HOG3 DHV A 23 1.605 -7.115 -4.055 1.00 32.02 H new HETATM 0 HG23 DHV A 23 1.896 -3.775 -5.086 1.00 52.04 H new HETATM 0 HG22 DHV A 23 3.250 -4.849 -4.660 1.00 52.04 H new HETATM 0 HG21 DHV A 23 1.901 -5.466 -5.643 1.00 52.04 H new HETATM 0 HG13 DHV A 23 -0.639 -5.581 -3.072 1.00 14.34 H new HETATM 0 HG12 DHV A 23 -0.372 -4.240 -4.211 1.00 14.34 H new HETATM 0 HG11 DHV A 23 -0.206 -5.924 -4.763 1.00 14.34 H new HETATM 0 HA DHV A 23 2.847 -4.497 -2.122 1.00 21.44 H new ATOM 352 N ALA A 24 1.675 -4.895 0.031 1.00 73.54 N ATOM 353 CA ALA A 24 0.997 -5.182 1.293 1.00 45.13 C ATOM 354 C ALA A 24 1.498 -4.331 2.461 1.00 71.35 C ATOM 355 O ALA A 24 2.618 -4.513 2.938 1.00 32.23 O ATOM 356 CB ALA A 24 1.133 -6.679 1.578 1.00 25.41 C ATOM 0 H ALA A 24 2.689 -4.996 0.073 1.00 73.54 H new ATOM 0 HA ALA A 24 -0.054 -4.913 1.190 1.00 45.13 H new ATOM 0 HB1 ALA A 24 0.634 -6.917 2.517 1.00 25.41 H new ATOM 0 HB2 ALA A 24 0.674 -7.247 0.769 1.00 25.41 H new ATOM 0 HB3 ALA A 24 2.188 -6.941 1.652 1.00 25.41 H new ATOM 362 N GLY A 25 0.624 -3.497 3.017 1.00 52.14 N ATOM 363 CA GLY A 25 0.937 -2.636 4.137 1.00 12.25 C ATOM 364 C GLY A 25 -0.082 -1.516 4.182 1.00 61.12 C ATOM 365 O GLY A 25 -1.020 -1.586 4.976 1.00 43.21 O ATOM 0 H GLY A 25 -0.338 -3.404 2.690 1.00 52.14 H new ATOM 0 HA2 GLY A 25 0.918 -3.203 5.068 1.00 12.25 H new ATOM 0 HA3 GLY A 25 1.943 -2.229 4.032 1.00 12.25 H new ATOM 369 N GLY A 26 0.210 -0.422 3.495 1.00 2.11 N ATOM 370 CA GLY A 26 -0.589 0.774 3.339 1.00 24.41 C ATOM 371 C GLY A 26 -0.311 1.329 1.944 1.00 21.11 C ATOM 372 O GLY A 26 0.782 1.113 1.404 1.00 40.13 O ATOM 0 H GLY A 26 1.092 -0.347 2.989 1.00 2.11 H new ATOM 0 HA2 GLY A 26 -1.648 0.546 3.458 1.00 24.41 H new ATOM 0 HA3 GLY A 26 -0.334 1.509 4.103 1.00 24.41 H new HETATM 376 N MND A 27 -1.206 2.172 1.433 1.00 25.13 N HETATM 377 CA MND A 27 -1.067 2.798 0.124 1.00 24.24 C HETATM 378 CB MND A 27 -1.361 4.298 0.225 1.00 33.14 C HETATM 379 CG MND A 27 -1.018 5.032 -1.072 1.00 40.31 C HETATM 380 OD1 MND A 27 0.128 5.423 -1.266 1.00 33.20 O HETATM 381 ND2 MND A 27 -1.988 5.334 -1.938 1.00 64.14 N HETATM 382 CE2 MND A 27 -1.770 5.905 -3.265 1.00 53.30 C HETATM 383 C MND A 27 -1.976 2.102 -0.871 1.00 71.51 C HETATM 384 O MND A 27 -3.183 2.355 -0.875 1.00 30.12 O HETATM 0 HE23 MND A 27 -1.261 6.864 -3.169 1.00 53.30 H new HETATM 0 HE22 MND A 27 -1.157 5.226 -3.857 1.00 53.30 H new HETATM 0 HE21 MND A 27 -2.730 6.052 -3.760 1.00 53.30 H new HETATM 0 HD2 MND A 27 -2.950 5.153 -1.653 1.00 64.14 H new HETATM 0 HB3 MND A 27 -2.415 4.447 0.459 1.00 33.14 H new HETATM 0 HB2 MND A 27 -0.788 4.726 1.048 1.00 33.14 H new HETATM 0 HA MND A 27 -0.042 2.693 -0.232 1.00 24.24 H new HETATM 0 H MND A 27 -1.466 2.735 2.243 1.00 25.13 H new ATOM 393 N ILE A 28 -1.436 1.148 -1.633 1.00 63.42 N ATOM 394 CA ILE A 28 -2.179 0.408 -2.641 1.00 35.23 C ATOM 395 C ILE A 28 -2.071 -1.093 -2.425 1.00 34.24 C ATOM 396 O ILE A 28 -1.016 -1.693 -2.655 1.00 61.22 O ATOM 397 CB ILE A 28 -1.763 0.791 -4.075 1.00 54.11 C ATOM 398 CG1 ILE A 28 -1.588 2.318 -4.235 1.00 74.02 C ATOM 399 CG2 ILE A 28 -2.777 0.172 -5.064 1.00 72.00 C ATOM 400 CD1 ILE A 28 -1.684 2.784 -5.683 1.00 43.14 C ATOM 0 H ILE A 28 -0.458 0.868 -1.562 1.00 63.42 H new ATOM 0 HA ILE A 28 -3.225 0.691 -2.524 1.00 35.23 H new ATOM 0 HB ILE A 28 -0.779 0.380 -4.301 1.00 54.11 H new ATOM 0 HG12 ILE A 28 -2.349 2.828 -3.644 1.00 74.02 H new ATOM 0 HG13 ILE A 28 -0.620 2.611 -3.829 1.00 74.02 H new ATOM 0 HG21 ILE A 28 -2.497 0.434 -6.084 1.00 72.00 H new ATOM 0 HG22 ILE A 28 -2.776 -0.912 -4.955 1.00 72.00 H new ATOM 0 HG23 ILE A 28 -3.774 0.557 -4.852 1.00 72.00 H new ATOM 0 HD11 ILE A 28 -1.553 3.865 -5.727 1.00 43.14 H new ATOM 0 HD12 ILE A 28 -0.906 2.300 -6.273 1.00 43.14 H new ATOM 0 HD13 ILE A 28 -2.662 2.521 -6.086 1.00 43.14 H new HETATM 412 O HTN A 29 -5.352 -3.736 -0.902 1.00 33.23 O HETATM 413 C HTN A 29 -4.143 -3.566 -0.747 1.00 53.42 C HETATM 414 CE HTN A 29 -2.849 -7.290 -4.591 1.00 54.32 C HETATM 415 N HTN A 29 -3.204 -1.725 -2.138 1.00 73.42 N HETATM 416 CA HTN A 29 -3.267 -3.171 -1.936 1.00 10.20 C HETATM 417 CB HTN A 29 -3.726 -3.827 -3.249 1.00 23.43 C HETATM 418 OG HTN A 29 -2.954 -3.330 -4.337 1.00 3.25 O HETATM 419 CG HTN A 29 -3.577 -5.355 -3.243 1.00 74.42 C HETATM 420 OD1 HTN A 29 -3.493 -6.012 -2.209 1.00 2.32 O HETATM 421 ND2 HTN A 29 -3.337 -5.928 -4.419 1.00 41.34 N HETATM 0 HD22 HTN A 29 -3.506 -5.375 -5.259 1.00 41.34 H new HETATM 0 HOG HTN A 29 -3.495 -3.342 -5.154 1.00 3.25 H new HETATM 0 HE3 HTN A 29 -1.883 -7.395 -4.098 1.00 54.32 H new HETATM 0 HE2 HTN A 29 -3.559 -7.989 -4.150 1.00 54.32 H new HETATM 0 HE1 HTN A 29 -2.739 -7.506 -5.654 1.00 54.32 H new HETATM 0 HB3 HTN A 29 -4.782 -3.580 -3.354 1.00 23.43 H new HETATM 0 HA HTN A 29 -2.273 -3.536 -1.679 1.00 10.20 H new HETATM 0 H HTN A 29 -3.715 -1.100 -1.514 1.00 73.42 H new HETATM 430 N TBG A 30 -3.534 -3.795 0.417 1.00 2.50 N HETATM 431 CA TBG A 30 -4.210 -4.187 1.649 1.00 5.14 C HETATM 432 CB TBG A 30 -4.059 -5.713 1.934 1.00 74.23 C HETATM 433 CG1 TBG A 30 -4.902 -6.532 0.942 1.00 22.43 C HETATM 434 CG2 TBG A 30 -2.607 -6.228 1.825 1.00 72.00 C HETATM 435 CG3 TBG A 30 -4.611 -6.059 3.328 1.00 2.31 C HETATM 436 C TBG A 30 -3.665 -3.277 2.751 1.00 50.05 C HETATM 437 O TBG A 30 -2.456 -3.285 3.005 1.00 4.22 O HETATM 0 HG33 TBG A 30 -4.061 -5.502 4.086 1.00 2.31 H new HETATM 0 HG32 TBG A 30 -5.667 -5.793 3.378 1.00 2.31 H new HETATM 0 HG31 TBG A 30 -4.497 -7.128 3.509 1.00 2.31 H new HETATM 0 HG23 TBG A 30 -2.232 -6.049 0.817 1.00 72.00 H new HETATM 0 HG22 TBG A 30 -1.979 -5.702 2.544 1.00 72.00 H new HETATM 0 HG21 TBG A 30 -2.583 -7.297 2.037 1.00 72.00 H new HETATM 0 HG13 TBG A 30 -5.952 -6.256 1.042 1.00 22.43 H new HETATM 0 HG12 TBG A 30 -4.568 -6.327 -0.075 1.00 22.43 H new HETATM 0 HG11 TBG A 30 -4.785 -7.594 1.155 1.00 22.43 H new HETATM 0 HA TBG A 30 -5.289 -4.052 1.580 1.00 5.14 H new HETATM 449 N DHV A 31 -4.566 -2.584 3.451 1.00 35.32 N HETATM 450 CA DHV A 31 -4.235 -1.660 4.528 1.00 61.41 C HETATM 451 CB DHV A 31 -4.094 -2.383 5.895 1.00 73.11 C HETATM 452 CG1 DHV A 31 -3.799 -1.388 7.024 1.00 50.35 C HETATM 453 CG2 DHV A 31 -5.303 -3.239 6.286 1.00 53.21 C HETATM 454 OG3 DHV A 31 -2.996 -3.267 5.853 1.00 13.12 O HETATM 455 C DHV A 31 -5.255 -0.519 4.487 1.00 62.43 C HETATM 456 O DHV A 31 -6.437 -0.695 4.786 1.00 53.22 O HETATM 0 HOG3 DHV A 31 -2.184 -2.769 5.623 1.00 13.12 H new HETATM 0 HG23 DHV A 31 -6.190 -2.608 6.350 1.00 53.21 H new HETATM 0 HG22 DHV A 31 -5.461 -4.011 5.533 1.00 53.21 H new HETATM 0 HG21 DHV A 31 -5.120 -3.707 7.253 1.00 53.21 H new HETATM 0 HG13 DHV A 31 -2.868 -0.863 6.812 1.00 50.35 H new HETATM 0 HG12 DHV A 31 -4.614 -0.667 7.096 1.00 50.35 H new HETATM 0 HG11 DHV A 31 -3.706 -1.926 7.968 1.00 50.35 H new HETATM 0 HA DHV A 31 -3.246 -1.223 4.387 1.00 61.41 H new ATOM 466 N GLY A 32 -4.793 0.662 4.105 1.00 55.23 N ATOM 467 CA GLY A 32 -5.584 1.864 3.979 1.00 1.33 C ATOM 468 C GLY A 32 -5.013 2.626 2.804 1.00 31.45 C ATOM 469 O GLY A 32 -3.792 2.700 2.641 1.00 70.01 O ATOM 0 H GLY A 32 -3.813 0.809 3.865 1.00 55.23 H new ATOM 0 HA2 GLY A 32 -6.634 1.623 3.813 1.00 1.33 H new ATOM 0 HA3 GLY A 32 -5.534 2.460 4.890 1.00 1.33 H new HETATM 473 N MND A 33 -5.899 3.284 2.072 1.00 4.13 N HETATM 474 CA MND A 33 -5.577 4.055 0.893 1.00 30.45 C HETATM 475 CB MND A 33 -5.703 5.553 1.146 1.00 33.21 C HETATM 476 CG MND A 33 -5.130 6.294 -0.052 1.00 13.30 C HETATM 477 OD1 MND A 33 -3.961 6.666 -0.050 1.00 41.54 O HETATM 478 ND2 MND A 33 -5.929 6.531 -1.099 1.00 33.22 N HETATM 479 CE2 MND A 33 -5.416 6.961 -2.393 1.00 45.42 C HETATM 480 C MND A 33 -6.535 3.550 -0.166 1.00 61.14 C HETATM 481 O MND A 33 -7.747 3.714 -0.031 1.00 31.44 O HETATM 0 HE23 MND A 33 -4.887 7.907 -2.278 1.00 45.42 H new HETATM 0 HE22 MND A 33 -4.731 6.207 -2.782 1.00 45.42 H new HETATM 0 HE21 MND A 33 -6.245 7.091 -3.088 1.00 45.42 H new HETATM 0 HD2 MND A 33 -6.935 6.406 -0.987 1.00 33.22 H new HETATM 0 HB3 MND A 33 -6.748 5.825 1.296 1.00 33.21 H new HETATM 0 HB2 MND A 33 -5.168 5.830 2.054 1.00 33.21 H new HETATM 0 HA MND A 33 -4.541 3.927 0.581 1.00 30.45 H new ATOM 490 N ILE A 34 -6.035 2.700 -1.052 1.00 12.14 N ATOM 491 CA ILE A 34 -6.785 2.096 -2.123 1.00 43.25 C ATOM 492 C ILE A 34 -6.507 0.591 -2.152 1.00 74.14 C ATOM 493 O ILE A 34 -5.371 0.157 -1.979 1.00 45.53 O ATOM 494 CB ILE A 34 -6.457 2.858 -3.414 1.00 44.11 C ATOM 495 CG1 ILE A 34 -7.139 2.158 -4.600 1.00 75.25 C ATOM 496 CG2 ILE A 34 -4.960 3.079 -3.656 1.00 64.43 C ATOM 497 CD1 ILE A 34 -7.232 3.041 -5.840 1.00 11.41 C ATOM 0 H ILE A 34 -5.058 2.407 -1.036 1.00 12.14 H new ATOM 0 HA ILE A 34 -7.863 2.175 -1.986 1.00 43.25 H new ATOM 0 HB ILE A 34 -6.856 3.866 -3.304 1.00 44.11 H new ATOM 0 HG12 ILE A 34 -6.586 1.252 -4.847 1.00 75.25 H new ATOM 0 HG13 ILE A 34 -8.142 1.849 -4.305 1.00 75.25 H new ATOM 0 HG21 ILE A 34 -4.819 3.624 -4.589 1.00 64.43 H new ATOM 0 HG22 ILE A 34 -4.539 3.655 -2.832 1.00 64.43 H new ATOM 0 HG23 ILE A 34 -4.455 2.115 -3.720 1.00 64.43 H new ATOM 0 HD11 ILE A 34 -7.723 2.491 -6.643 1.00 11.41 H new ATOM 0 HD12 ILE A 34 -7.810 3.936 -5.607 1.00 11.41 H new ATOM 0 HD13 ILE A 34 -6.230 3.329 -6.158 1.00 11.41 H new HETATM 509 N MND A 35 -7.518 -0.217 -2.459 1.00 71.41 N HETATM 510 CA MND A 35 -7.416 -1.676 -2.522 1.00 0.11 C HETATM 511 CB MND A 35 -7.581 -2.165 -3.958 1.00 40.21 C HETATM 512 CG MND A 35 -7.769 -3.682 -4.019 1.00 11.41 C HETATM 513 OD1 MND A 35 -6.806 -4.439 -4.146 1.00 44.33 O HETATM 514 ND2 MND A 35 -9.014 -4.152 -4.068 1.00 0.11 N HETATM 515 CE2 MND A 35 -9.331 -5.566 -4.195 1.00 33.12 C HETATM 516 C MND A 35 -8.473 -2.225 -1.580 1.00 33.24 C HETATM 517 O MND A 35 -9.639 -1.855 -1.697 1.00 32.04 O HETATM 0 HE23 MND A 35 -8.904 -5.953 -5.120 1.00 33.12 H new HETATM 0 HE22 MND A 35 -8.914 -6.110 -3.347 1.00 33.12 H new HETATM 0 HE21 MND A 35 -10.413 -5.696 -4.213 1.00 33.12 H new HETATM 0 HD2 MND A 35 -9.785 -3.486 -4.014 1.00 0.11 H new HETATM 0 HB3 MND A 35 -8.440 -1.673 -4.414 1.00 40.21 H new HETATM 0 HB2 MND A 35 -6.705 -1.883 -4.542 1.00 40.21 H new HETATM 0 HA MND A 35 -6.433 -2.030 -2.210 1.00 0.11 H new ATOM 526 N VAL A 36 -8.070 -3.032 -0.605 1.00 25.33 N ATOM 527 CA VAL A 36 -8.952 -3.599 0.403 1.00 52.05 C ATOM 528 C VAL A 36 -8.564 -2.928 1.720 1.00 75.05 C ATOM 529 O VAL A 36 -7.374 -2.783 2.030 1.00 23.42 O ATOM 530 CB VAL A 36 -8.850 -5.133 0.495 1.00 33.25 C ATOM 531 CG1 VAL A 36 -10.046 -5.686 1.290 1.00 13.31 C ATOM 532 CG2 VAL A 36 -8.812 -5.815 -0.877 1.00 41.20 C ATOM 0 H VAL A 36 -7.097 -3.316 -0.493 1.00 25.33 H new ATOM 0 HA VAL A 36 -9.994 -3.411 0.146 1.00 52.05 H new ATOM 0 HB VAL A 36 -7.909 -5.353 0.999 1.00 33.25 H new ATOM 0 HG11 VAL A 36 -9.970 -6.772 1.353 1.00 13.31 H new ATOM 0 HG12 VAL A 36 -10.042 -5.263 2.295 1.00 13.31 H new ATOM 0 HG13 VAL A 36 -10.974 -5.416 0.786 1.00 13.31 H new ATOM 0 HG21 VAL A 36 -8.740 -6.895 -0.745 1.00 41.20 H new ATOM 0 HG22 VAL A 36 -9.722 -5.577 -1.427 1.00 41.20 H new ATOM 0 HG23 VAL A 36 -7.947 -5.459 -1.436 1.00 41.20 H new HETATM 542 O HTN A 37 -11.474 -0.733 3.785 1.00 45.42 O HETATM 543 C HTN A 37 -10.247 -0.598 3.844 1.00 50.34 C HETATM 544 CE HTN A 37 -8.396 -2.156 8.456 1.00 73.23 C HETATM 545 N HTN A 37 -9.563 -2.474 2.469 1.00 23.35 N HETATM 546 CA HTN A 37 -9.358 -1.825 3.751 1.00 2.11 C HETATM 547 CB HTN A 37 -9.706 -2.779 4.897 1.00 32.23 C HETATM 548 OG HTN A 37 -9.011 -4.015 4.848 1.00 2.15 O HETATM 549 CG HTN A 37 -9.493 -2.114 6.263 1.00 55.11 C HETATM 550 OD1 HTN A 37 -10.124 -1.112 6.577 1.00 44.12 O HETATM 551 ND2 HTN A 37 -8.717 -2.728 7.148 1.00 21.34 N HETATM 0 HD22 HTN A 37 -8.327 -3.639 6.905 1.00 21.34 H new HETATM 0 HOG HTN A 37 -9.392 -4.631 5.508 1.00 2.15 H new HETATM 0 HE3 HTN A 37 -7.887 -1.202 8.321 1.00 73.23 H new HETATM 0 HE2 HTN A 37 -9.315 -2.000 9.020 1.00 73.23 H new HETATM 0 HE1 HTN A 37 -7.747 -2.840 9.003 1.00 73.23 H new HETATM 0 HB3 HTN A 37 -10.763 -3.008 4.764 1.00 32.23 H new HETATM 0 HA HTN A 37 -8.310 -1.537 3.832 1.00 2.11 H new HETATM 0 H HTN A 37 -10.228 -2.084 1.801 1.00 23.35 H new ATOM 560 N ALA A 38 -9.651 0.581 4.017 1.00 75.14 N ATOM 561 CA ALA A 38 -10.392 1.821 4.143 1.00 42.22 C ATOM 562 C ALA A 38 -9.817 2.872 3.210 1.00 63.21 C ATOM 563 O ALA A 38 -8.597 3.053 3.167 1.00 21.21 O ATOM 564 CB ALA A 38 -10.335 2.295 5.598 1.00 43.03 C ATOM 0 H ALA A 38 -8.639 0.696 4.073 1.00 75.14 H new ATOM 0 HA ALA A 38 -11.433 1.656 3.864 1.00 42.22 H new ATOM 0 HB1 ALA A 38 -10.891 3.227 5.699 1.00 43.03 H new ATOM 0 HB2 ALA A 38 -10.777 1.537 6.245 1.00 43.03 H new ATOM 0 HB3 ALA A 38 -9.297 2.458 5.887 1.00 43.03 H new HETATM 570 N MND A 39 -10.696 3.670 2.612 1.00 3.13 N HETATM 571 CA MND A 39 -10.336 4.749 1.697 1.00 32.33 C HETATM 572 CB MND A 39 -10.561 6.106 2.375 1.00 11.12 C HETATM 573 CG MND A 39 -9.975 7.239 1.544 1.00 41.53 C HETATM 574 OD1 MND A 39 -8.765 7.461 1.575 1.00 50.14 O HETATM 575 ND2 MND A 39 -10.791 7.958 0.764 1.00 64.10 N HETATM 576 CE2 MND A 39 -10.367 8.987 -0.187 1.00 3.44 C HETATM 577 C MND A 39 -11.167 4.536 0.440 1.00 63.43 C HETATM 578 O MND A 39 -12.310 5.001 0.359 1.00 34.21 O HETATM 0 HE23 MND A 39 -9.838 9.778 0.345 1.00 3.44 H new HETATM 0 HE22 MND A 39 -9.705 8.544 -0.931 1.00 3.44 H new HETATM 0 HE21 MND A 39 -11.242 9.406 -0.683 1.00 3.44 H new HETATM 0 HD2 MND A 39 -11.791 7.774 0.838 1.00 64.10 H new HETATM 0 HB3 MND A 39 -11.629 6.271 2.519 1.00 11.12 H new HETATM 0 HB2 MND A 39 -10.103 6.102 3.364 1.00 11.12 H new HETATM 0 HA MND A 39 -9.281 4.743 1.424 1.00 32.33 H new ATOM 587 N VAL A 40 -10.654 3.748 -0.506 1.00 51.00 N ATOM 588 CA VAL A 40 -11.366 3.423 -1.732 1.00 22.55 C ATOM 589 C VAL A 40 -11.036 1.994 -2.177 1.00 72.13 C ATOM 590 O VAL A 40 -9.990 1.456 -1.810 1.00 52.12 O ATOM 591 CB VAL A 40 -11.106 4.494 -2.808 1.00 42.23 C ATOM 592 CG1 VAL A 40 -9.672 4.494 -3.343 1.00 72.54 C ATOM 593 CG2 VAL A 40 -12.070 4.349 -3.992 1.00 54.12 C ATOM 0 H VAL A 40 -9.731 3.319 -0.439 1.00 51.00 H new ATOM 0 HA VAL A 40 -12.441 3.440 -1.552 1.00 22.55 H new ATOM 0 HB VAL A 40 -11.274 5.443 -2.300 1.00 42.23 H new ATOM 0 HG11 VAL A 40 -9.565 5.274 -4.096 1.00 72.54 H new ATOM 0 HG12 VAL A 40 -8.978 4.683 -2.524 1.00 72.54 H new ATOM 0 HG13 VAL A 40 -9.451 3.525 -3.790 1.00 72.54 H new ATOM 0 HG21 VAL A 40 -11.857 5.121 -4.731 1.00 54.12 H new ATOM 0 HG22 VAL A 40 -11.943 3.367 -4.447 1.00 54.12 H new ATOM 0 HG23 VAL A 40 -13.096 4.456 -3.641 1.00 54.12 H new HETATM 603 N DSN A 41 -11.937 1.367 -2.933 1.00 55.22 N HETATM 604 CA DSN A 41 -11.736 0.027 -3.470 1.00 10.44 C HETATM 605 C DSN A 41 -12.794 -0.955 -2.975 1.00 41.21 C HETATM 606 O DSN A 41 -13.885 -1.062 -3.547 1.00 55.20 O HETATM 607 CB DSN A 41 -11.623 0.125 -4.994 1.00 34.23 C HETATM 608 OG DSN A 41 -10.540 0.986 -5.300 1.00 31.02 O HETATM 0 HG DSN A 41 -10.448 1.062 -6.273 1.00 31.02 H new HETATM 0 HB3 DSN A 41 -11.459 -0.861 -5.428 1.00 34.23 H new HETATM 0 HB2 DSN A 41 -12.549 0.511 -5.420 1.00 34.23 H new HETATM 0 HA DSN A 41 -10.802 -0.392 -3.097 1.00 10.44 H new ATOM 614 N VAL A 42 -12.448 -1.666 -1.904 1.00 42.42 N ATOM 615 CA VAL A 42 -13.231 -2.680 -1.219 1.00 2.54 C ATOM 616 C VAL A 42 -13.026 -2.450 0.288 1.00 22.11 C ATOM 617 O VAL A 42 -11.962 -2.001 0.719 1.00 64.33 O ATOM 618 CB VAL A 42 -12.760 -4.090 -1.663 1.00 63.11 C ATOM 619 CG1 VAL A 42 -13.673 -5.205 -1.127 1.00 0.44 C ATOM 620 CG2 VAL A 42 -12.697 -4.258 -3.192 1.00 43.32 C ATOM 0 H VAL A 42 -11.539 -1.534 -1.461 1.00 42.42 H new ATOM 0 HA VAL A 42 -14.292 -2.613 -1.460 1.00 2.54 H new ATOM 0 HB VAL A 42 -11.758 -4.177 -1.244 1.00 63.11 H new ATOM 0 HG11 VAL A 42 -13.302 -6.173 -1.465 1.00 0.44 H new ATOM 0 HG12 VAL A 42 -13.678 -5.179 -0.037 1.00 0.44 H new ATOM 0 HG13 VAL A 42 -14.687 -5.055 -1.499 1.00 0.44 H new ATOM 0 HG21 VAL A 42 -12.361 -5.266 -3.434 1.00 43.32 H new ATOM 0 HG22 VAL A 42 -13.687 -4.094 -3.617 1.00 43.32 H new ATOM 0 HG23 VAL A 42 -11.999 -3.533 -3.609 1.00 43.32 H new HETATM 630 N DSG A 43 -13.988 -2.866 1.108 1.00 33.54 N HETATM 631 CA DSG A 43 -13.953 -2.732 2.557 1.00 33.34 C HETATM 632 C DSG A 43 -14.852 -1.565 2.972 1.00 22.12 C HETATM 633 O DSG A 43 -16.072 -1.728 2.953 1.00 42.03 O HETATM 634 CB DSG A 43 -14.414 -4.046 3.204 1.00 52.11 C HETATM 635 CG DSG A 43 -14.382 -3.890 4.713 1.00 31.21 C HETATM 636 OD1 DSG A 43 -13.307 -3.825 5.298 1.00 4.22 O HETATM 637 ND2 DSG A 43 -15.525 -3.739 5.363 1.00 42.53 N HETATM 0 HD22 DSG A 43 -15.525 -3.633 6.377 1.00 42.53 H new HETATM 0 HD21 DSG A 43 -16.406 -3.729 4.849 1.00 42.53 H new HETATM 0 HB3 DSG A 43 -15.422 -4.296 2.872 1.00 52.11 H new HETATM 0 HB2 DSG A 43 -13.765 -4.866 2.896 1.00 52.11 H new HETATM 0 HA DSG A 43 -12.937 -2.526 2.894 1.00 33.34 H new HETATM 644 N M2S A 44 -14.269 -0.436 3.388 1.00 45.51 N HETATM 645 CA M2S A 44 -14.988 0.766 3.807 1.00 25.32 C HETATM 646 CB M2S A 44 -15.032 0.895 5.367 1.00 34.40 C HETATM 647 CG1 M2S A 44 -15.395 2.328 5.797 1.00 71.21 C HETATM 648 CG2 M2S A 44 -16.213 0.050 5.860 1.00 23.32 C HETATM 649 CG M2S A 44 -13.742 0.594 6.184 1.00 22.33 C HETATM 650 SD M2S A 44 -13.170 -1.082 6.658 1.00 3.51 S HETATM 651 OE M2S A 44 -14.640 -1.900 7.395 1.00 71.20 O HETATM 652 CE M2S A 44 -12.400 -0.622 8.231 1.00 41.53 C HETATM 653 C M2S A 44 -14.475 1.991 3.014 1.00 13.45 C HETATM 654 O M2S A 44 -13.323 2.038 2.567 1.00 53.14 O HETATM 0 HG23 M2S A 44 -17.137 0.424 5.419 1.00 23.32 H new HETATM 0 HG22 M2S A 44 -16.065 -0.989 5.566 1.00 23.32 H new HETATM 0 HG21 M2S A 44 -16.278 0.114 6.946 1.00 23.32 H new HETATM 0 HG13 M2S A 44 -14.649 3.023 5.412 1.00 71.21 H new HETATM 0 HG12 M2S A 44 -16.375 2.590 5.399 1.00 71.21 H new HETATM 0 HG11 M2S A 44 -15.418 2.387 6.885 1.00 71.21 H new HETATM 0 HG3 M2S A 44 -12.921 1.045 5.626 1.00 22.33 H new HETATM 0 HG2 M2S A 44 -13.839 1.153 7.115 1.00 22.33 H new HETATM 0 HE3 M2S A 44 -11.841 -1.471 8.625 1.00 41.53 H new HETATM 0 HE2 M2S A 44 -11.722 0.217 8.073 1.00 41.53 H new HETATM 0 HE1 M2S A 44 -13.173 -0.334 8.944 1.00 41.53 H new HETATM 0 HA M2S A 44 -16.044 0.697 3.546 1.00 25.32 H new HETATM 668 N DSG A 45 -15.339 2.998 2.845 1.00 14.32 N HETATM 669 CA DSG A 45 -15.075 4.236 2.120 1.00 63.41 C HETATM 670 C DSG A 45 -15.791 4.136 0.775 1.00 42.32 C HETATM 671 O DSG A 45 -16.959 3.738 0.736 1.00 74.44 O HETATM 672 CB DSG A 45 -15.568 5.450 2.924 1.00 21.03 C HETATM 673 CG DSG A 45 -14.409 6.368 3.252 1.00 63.35 C HETATM 674 OD1 DSG A 45 -13.977 7.137 2.400 1.00 62.54 O HETATM 675 ND2 DSG A 45 -13.859 6.251 4.444 1.00 0.52 N HETATM 0 HD22 DSG A 45 -13.076 6.850 4.705 1.00 0.52 H new HETATM 0 HD21 DSG A 45 -14.216 5.561 5.105 1.00 0.52 H new HETATM 0 HB3 DSG A 45 -16.320 5.993 2.352 1.00 21.03 H new HETATM 0 HB2 DSG A 45 -16.048 5.115 3.844 1.00 21.03 H new HETATM 0 HA DSG A 45 -14.005 4.373 1.967 1.00 63.41 H new ATOM 682 N GLN A 46 -15.176 4.594 -0.316 1.00 14.43 N ATOM 683 CA GLN A 46 -15.804 4.505 -1.634 1.00 13.21 C ATOM 684 C GLN A 46 -15.507 3.114 -2.196 1.00 45.44 C ATOM 685 O GLN A 46 -14.434 2.550 -1.971 1.00 31.15 O ATOM 686 CB GLN A 46 -15.309 5.629 -2.559 1.00 4.11 C ATOM 687 CG GLN A 46 -15.830 5.509 -4.002 1.00 53.22 C ATOM 688 CD GLN A 46 -15.604 6.799 -4.781 1.00 31.21 C ATOM 689 OE1 GLN A 46 -16.274 7.800 -4.550 1.00 0.14 O ATOM 690 NE2 GLN A 46 -14.645 6.859 -5.687 1.00 53.12 N ATOM 0 H GLN A 46 -14.252 5.026 -0.314 1.00 14.43 H new ATOM 0 HA GLN A 46 -16.883 4.639 -1.556 1.00 13.21 H new ATOM 0 HB2 GLN A 46 -15.618 6.590 -2.148 1.00 4.11 H new ATOM 0 HB3 GLN A 46 -14.219 5.624 -2.573 1.00 4.11 H new ATOM 0 HG2 GLN A 46 -15.326 4.684 -4.506 1.00 53.22 H new ATOM 0 HG3 GLN A 46 -16.894 5.271 -3.988 1.00 53.22 H new ATOM 0 HE21 GLN A 46 -14.081 6.033 -5.888 1.00 53.12 H new ATOM 0 HE22 GLN A 46 -14.468 7.731 -6.186 1.00 53.12 H new HETATM 699 N 2TL A 47 -16.423 2.574 -2.981 1.00 75.33 N HETATM 700 CA 2TL A 47 -16.275 1.267 -3.587 1.00 45.24 C HETATM 701 CB 2TL A 47 -16.712 1.421 -5.051 1.00 41.30 C HETATM 702 OG1 2TL A 47 -18.010 1.983 -5.153 1.00 44.11 O HETATM 703 CG2 2TL A 47 -16.620 0.139 -5.872 1.00 14.11 C HETATM 704 C 2TL A 47 -17.072 0.266 -2.748 1.00 12.22 C HETATM 705 O 2TL A 47 -18.041 0.646 -2.091 1.00 4.45 O HETATM 0 HG23 2TL A 47 -15.588 -0.213 -5.883 1.00 14.11 H new HETATM 0 HG22 2TL A 47 -17.259 -0.624 -5.428 1.00 14.11 H new HETATM 0 HG21 2TL A 47 -16.947 0.336 -6.893 1.00 14.11 H new HETATM 0 HG1 2TL A 47 -18.256 2.068 -6.098 1.00 44.11 H new HETATM 0 HB 2TL A 47 -15.989 2.111 -5.486 1.00 41.30 H new HETATM 0 HA 2TL A 47 -15.258 0.876 -3.602 1.00 45.24 H new HETATM 0 H 2TL A 47 -16.763 3.358 -3.537 1.00 75.33 H new ATOM 713 N THR A 48 -16.720 -1.015 -2.774 1.00 32.45 N ATOM 714 CA THR A 48 -17.411 -2.062 -2.022 1.00 65.40 C ATOM 715 C THR A 48 -16.760 -2.247 -0.646 1.00 52.20 C ATOM 716 O THR A 48 -16.517 -3.381 -0.222 1.00 72.50 O ATOM 717 CB THR A 48 -17.440 -3.337 -2.877 1.00 75.34 C ATOM 718 OG1 THR A 48 -16.196 -3.495 -3.532 1.00 62.53 O ATOM 719 CG2 THR A 48 -18.553 -3.255 -3.930 1.00 14.11 C ATOM 720 OXT THR A 48 -16.437 -1.251 -0.016 1.00 45.43 O ATOM 0 H THR A 48 -15.935 -1.363 -3.325 1.00 32.45 H new ATOM 0 HA THR A 48 -18.445 -1.785 -1.817 1.00 65.40 H new ATOM 0 HB THR A 48 -17.631 -4.188 -2.224 1.00 75.34 H new ATOM 0 HG1 THR A 48 -16.214 -4.310 -4.076 1.00 62.53 H new ATOM 0 HG21 THR A 48 -18.558 -4.168 -4.526 1.00 14.11 H new ATOM 0 HG22 THR A 48 -19.516 -3.141 -3.433 1.00 14.11 H new ATOM 0 HG23 THR A 48 -18.377 -2.398 -4.580 1.00 14.11 H new TER 728 THR A 48