USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 hydrogens (257 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY 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 8 TBG H : 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 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 NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Set 1.1: A 46 GLN : amide:sc= 0.477 X(o=1,f=1.1) USER MOD Set 1.2: A 47 2TL OG1 : rot 180:sc= 0.534 USER MOD Set 2.1: A 23 DHV OG3 : rot -38:sc= 0.132 USER MOD Set 2.2: A 29 HTN OG : rot -169:sc= 0.122 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot -57:sc= 0.974 USER MOD Single : A 31 DHV OG3 : rot -49:sc= 1.19 USER MOD Single : A 37 HTN OG : rot 55:sc= 0.019 USER MOD Single : A 41 DSN OG : rot -4:sc= 0.56 USER MOD Single : A 44 M2S CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.759 3.592 4.497 1.00 75.12 C HETATM 2 O1 MHE A 0 17.093 3.642 5.534 1.00 24.20 O HETATM 3 C2 MHE A 0 18.457 4.710 3.947 1.00 61.22 C HETATM 4 O2 MHE A 0 17.995 5.374 3.019 1.00 14.04 O HETATM 5 C3 MHE A 0 19.784 5.113 4.598 1.00 74.12 C HETATM 6 C4 MHE A 0 20.681 3.939 5.037 1.00 64.15 C HETATM 7 C5 MHE A 0 22.145 4.311 5.358 1.00 4.00 C HETATM 8 C6 MHE A 0 22.905 4.754 4.096 1.00 60.33 C HETATM 9 C7 MHE A 0 22.846 3.071 5.932 1.00 12.23 C HETATM 10 C8 MHE A 0 22.220 5.426 6.406 1.00 31.22 C HETATM 0 H8B MHE A 0 21.712 6.314 6.030 1.00 31.22 H new HETATM 0 H8A MHE A 0 21.738 5.094 7.325 1.00 31.22 H new HETATM 0 H8 MHE A 0 23.264 5.664 6.610 1.00 31.22 H new HETATM 0 H7B MHE A 0 22.335 2.752 6.840 1.00 12.23 H new HETATM 0 H7A MHE A 0 22.819 2.265 5.198 1.00 12.23 H new HETATM 0 H7 MHE A 0 23.883 3.314 6.165 1.00 12.23 H new HETATM 0 H6B MHE A 0 22.908 3.942 3.369 1.00 60.33 H new HETATM 0 H6A MHE A 0 22.415 5.626 3.664 1.00 60.33 H new HETATM 0 H6 MHE A 0 23.932 5.008 4.360 1.00 60.33 H new HETATM 0 H4A MHE A 0 20.239 3.476 5.919 1.00 64.15 H new HETATM 0 H4 MHE A 0 20.679 3.187 4.248 1.00 64.15 H new HETATM 0 H3A MHE A 0 20.342 5.733 3.896 1.00 74.12 H new HETATM 0 H3 MHE A 0 19.570 5.732 5.469 1.00 74.12 H new ATOM 24 N GLY A 1 17.957 2.455 3.805 1.00 13.41 N ATOM 25 CA GLY A 1 18.593 2.288 2.500 1.00 61.44 C ATOM 26 C GLY A 1 17.696 2.767 1.364 1.00 61.52 C ATOM 27 O GLY A 1 16.495 2.945 1.557 1.00 3.21 O ATOM 0 H3 GLY A 1 18.599 2.118 4.550 1.00 13.41 H new ATOM 0 HA2 GLY A 1 19.531 2.842 2.480 1.00 61.44 H new ATOM 0 HA3 GLY A 1 18.840 1.237 2.349 1.00 61.44 H new HETATM 31 N I2M A 2 18.270 2.869 0.170 1.00 5.03 N HETATM 32 CA I2M A 2 17.603 3.301 -1.043 1.00 12.50 C HETATM 33 CB I2M A 2 18.148 4.691 -1.494 1.00 5.34 C HETATM 34 CG3 I2M A 2 17.894 5.748 -0.399 1.00 20.42 C HETATM 35 CG2 I2M A 2 19.671 4.671 -1.732 1.00 34.45 C HETATM 36 CG1 I2M A 2 17.512 5.169 -2.820 1.00 53.32 C HETATM 37 CD1 I2M A 2 15.994 5.359 -2.770 1.00 21.50 C HETATM 38 C I2M A 2 17.753 2.179 -2.076 1.00 62.14 C HETATM 39 O I2M A 2 18.858 1.680 -2.319 1.00 43.32 O HETATM 0 HG33 I2M A 2 16.823 5.830 -0.213 1.00 20.42 H new HETATM 0 HG32 I2M A 2 18.400 5.449 0.519 1.00 20.42 H new HETATM 0 HG31 I2M A 2 18.280 6.713 -0.728 1.00 20.42 H new HETATM 0 HG23 I2M A 2 20.180 4.392 -0.809 1.00 34.45 H new HETATM 0 HG22 I2M A 2 19.908 3.946 -2.511 1.00 34.45 H new HETATM 0 HG21 I2M A 2 20.003 5.661 -2.044 1.00 34.45 H new HETATM 0 HG13 I2M A 2 17.973 6.113 -3.109 1.00 53.32 H new HETATM 0 HG12 I2M A 2 17.748 4.447 -3.602 1.00 53.32 H new HETATM 0 HD13 I2M A 2 15.517 4.412 -2.516 1.00 21.50 H new HETATM 0 HD12 I2M A 2 15.745 6.105 -2.015 1.00 21.50 H new HETATM 0 HD11 I2M A 2 15.637 5.695 -3.744 1.00 21.50 H new HETATM 0 HA I2M A 2 16.536 3.464 -0.894 1.00 12.50 H new ATOM 53 N GLY A 3 16.659 1.789 -2.720 1.00 12.20 N ATOM 54 CA GLY A 3 16.625 0.751 -3.737 1.00 44.03 C ATOM 55 C GLY A 3 15.932 -0.525 -3.275 1.00 11.22 C ATOM 56 O GLY A 3 15.037 -0.496 -2.428 1.00 5.15 O ATOM 0 H GLY A 3 15.743 2.201 -2.541 1.00 12.20 H new ATOM 0 HA2 GLY A 3 16.114 1.134 -4.620 1.00 44.03 H new ATOM 0 HA3 GLY A 3 17.645 0.513 -4.038 1.00 44.03 H new HETATM 60 N TBG A 4 16.365 -1.663 -3.811 1.00 41.41 N HETATM 61 CA TBG A 4 15.796 -2.968 -3.499 1.00 63.42 C HETATM 62 CB TBG A 4 16.023 -3.916 -4.720 1.00 61.23 C HETATM 63 CG1 TBG A 4 17.512 -4.207 -5.007 1.00 64.24 C HETATM 64 CG2 TBG A 4 15.310 -5.261 -4.503 1.00 41.54 C HETATM 65 CG3 TBG A 4 15.452 -3.293 -6.014 1.00 20.24 C HETATM 66 C TBG A 4 16.444 -3.465 -2.196 1.00 41.44 C HETATM 67 O TBG A 4 17.637 -3.241 -1.993 1.00 60.33 O HETATM 0 HG33 TBG A 4 14.382 -3.125 -5.895 1.00 20.24 H new HETATM 0 HG32 TBG A 4 15.949 -2.343 -6.211 1.00 20.24 H new HETATM 0 HG31 TBG A 4 15.622 -3.971 -6.850 1.00 20.24 H new HETATM 0 HG23 TBG A 4 15.703 -5.741 -3.607 1.00 41.54 H new HETATM 0 HG22 TBG A 4 14.240 -5.091 -4.384 1.00 41.54 H new HETATM 0 HG21 TBG A 4 15.481 -5.906 -5.365 1.00 41.54 H new HETATM 0 HG13 TBG A 4 18.031 -3.272 -5.220 1.00 64.24 H new HETATM 0 HG12 TBG A 4 17.964 -4.683 -4.137 1.00 64.24 H new HETATM 0 HG11 TBG A 4 17.594 -4.871 -5.867 1.00 64.24 H new HETATM 0 HA TBG A 4 14.720 -2.929 -3.332 1.00 63.42 H new HETATM 0 H TBG A 4 16.816 -1.505 -4.712 1.00 41.41 H new HETATM 79 N TDD A 5 15.695 -4.171 -1.347 1.00 20.14 N HETATM 80 CA TDD A 5 16.151 -4.712 -0.071 1.00 54.52 C HETATM 81 CB TDD A 5 16.438 -6.234 -0.165 1.00 72.13 C HETATM 82 CG1 TDD A 5 15.277 -7.038 -0.775 1.00 2.22 C HETATM 83 CG2 TDD A 5 17.685 -6.462 -1.038 1.00 64.12 C HETATM 84 CG3 TDD A 5 16.761 -6.823 1.216 1.00 32.24 C HETATM 85 C TDD A 5 15.150 -4.266 1.005 1.00 60.33 C HETATM 86 O TDD A 5 13.966 -4.624 1.003 1.00 21.40 O HETATM 0 HG33 TDD A 5 17.641 -6.328 1.626 1.00 32.24 H new HETATM 0 HG32 TDD A 5 15.914 -6.669 1.884 1.00 32.24 H new HETATM 0 HG31 TDD A 5 16.958 -7.891 1.119 1.00 32.24 H new HETATM 0 HG23 TDD A 5 17.509 -6.061 -2.036 1.00 64.12 H new HETATM 0 HG22 TDD A 5 18.540 -5.956 -0.590 1.00 64.12 H new HETATM 0 HG21 TDD A 5 17.891 -7.530 -1.107 1.00 64.12 H new HETATM 0 HG13 TDD A 5 14.385 -6.911 -0.162 1.00 2.22 H new HETATM 0 HG12 TDD A 5 15.078 -6.680 -1.785 1.00 2.22 H new HETATM 0 HG11 TDD A 5 15.545 -8.094 -0.811 1.00 2.22 H new HETATM 0 HA TDD A 5 17.123 -4.313 0.221 1.00 54.52 H new HETATM 98 N TBG A 6 15.659 -3.495 1.958 1.00 31.42 N HETATM 99 CA TBG A 6 14.915 -2.929 3.068 1.00 3.45 C HETATM 100 CB TBG A 6 15.152 -3.722 4.385 1.00 22.34 C HETATM 101 CG1 TBG A 6 14.402 -3.039 5.544 1.00 34.43 C HETATM 102 CG2 TBG A 6 14.585 -5.148 4.269 1.00 51.24 C HETATM 103 CG3 TBG A 6 16.639 -3.906 4.747 1.00 71.51 C HETATM 104 C TBG A 6 15.286 -1.438 3.084 1.00 24.54 C HETATM 105 O TBG A 6 16.482 -1.102 3.122 1.00 54.32 O HETATM 0 HG33 TBG A 6 17.143 -4.451 3.949 1.00 71.51 H new HETATM 0 HG32 TBG A 6 17.107 -2.929 4.871 1.00 71.51 H new HETATM 0 HG31 TBG A 6 16.720 -4.468 5.677 1.00 71.51 H new HETATM 0 HG23 TBG A 6 13.514 -5.099 4.075 1.00 51.24 H new HETATM 0 HG22 TBG A 6 15.079 -5.670 3.449 1.00 51.24 H new HETATM 0 HG21 TBG A 6 14.761 -5.686 5.200 1.00 51.24 H new HETATM 0 HG13 TBG A 6 14.770 -2.020 5.665 1.00 34.43 H new HETATM 0 HG12 TBG A 6 13.335 -3.016 5.323 1.00 34.43 H new HETATM 0 HG11 TBG A 6 14.570 -3.597 6.465 1.00 34.43 H new HETATM 0 HA TBG A 6 13.834 -3.013 2.958 1.00 3.45 H new HETATM 117 N DAL A 7 14.292 -0.552 3.096 1.00 14.33 N HETATM 118 CA DAL A 7 14.479 0.889 3.086 1.00 53.01 C HETATM 119 CB DAL A 7 14.564 1.425 4.513 1.00 73.34 C HETATM 120 C DAL A 7 13.328 1.520 2.302 1.00 40.43 C HETATM 121 O DAL A 7 12.167 1.370 2.690 1.00 12.33 O HETATM 0 HB3 DAL A 7 13.642 1.191 5.045 1.00 73.34 H new HETATM 0 HB2 DAL A 7 15.407 0.962 5.026 1.00 73.34 H new HETATM 0 HB1 DAL A 7 14.704 2.506 4.488 1.00 73.34 H new HETATM 0 HA DAL A 7 15.419 1.148 2.598 1.00 53.01 H new HETATM 127 N TBG A 8 13.649 2.305 1.275 1.00 11.40 N HETATM 128 CA TBG A 8 12.691 2.962 0.400 1.00 22.12 C HETATM 129 CB TBG A 8 12.650 4.500 0.626 1.00 62.13 C HETATM 130 CG1 TBG A 8 13.935 5.224 0.205 1.00 51.41 C HETATM 131 CG2 TBG A 8 11.477 5.099 -0.172 1.00 60.32 C HETATM 132 CG3 TBG A 8 12.439 4.822 2.119 1.00 73.13 C HETATM 133 C TBG A 8 13.098 2.453 -0.990 1.00 73.51 C HETATM 134 O TBG A 8 14.287 2.456 -1.319 1.00 33.21 O HETATM 0 HG33 TBG A 8 11.496 4.390 2.455 1.00 73.13 H new HETATM 0 HG32 TBG A 8 13.259 4.401 2.701 1.00 73.13 H new HETATM 0 HG31 TBG A 8 12.413 5.903 2.258 1.00 73.13 H new HETATM 0 HG23 TBG A 8 11.614 4.889 -1.233 1.00 60.32 H new HETATM 0 HG22 TBG A 8 10.541 4.655 0.168 1.00 60.32 H new HETATM 0 HG21 TBG A 8 11.444 6.177 -0.017 1.00 60.32 H new HETATM 0 HG13 TBG A 8 14.776 4.836 0.779 1.00 51.41 H new HETATM 0 HG12 TBG A 8 14.114 5.059 -0.857 1.00 51.41 H new HETATM 0 HG11 TBG A 8 13.829 6.292 0.393 1.00 51.41 H new HETATM 0 HA TBG A 8 11.644 2.722 0.585 1.00 22.12 H new HETATM 146 N TDD A 9 12.149 1.998 -1.809 1.00 60.34 N HETATM 147 CA TDD A 9 12.423 1.450 -3.137 1.00 11.31 C HETATM 148 CB TDD A 9 12.305 2.487 -4.293 1.00 11.25 C HETATM 149 CG1 TDD A 9 12.571 1.771 -5.632 1.00 51.04 C HETATM 150 CG2 TDD A 9 10.961 3.234 -4.336 1.00 51.24 C HETATM 151 CG3 TDD A 9 13.393 3.569 -4.160 1.00 3.02 C HETATM 152 C TDD A 9 11.582 0.175 -3.274 1.00 62.11 C HETATM 153 O TDD A 9 10.399 0.227 -3.616 1.00 51.44 O HETATM 0 HG33 TDD A 9 13.277 4.086 -3.208 1.00 3.02 H new HETATM 0 HG32 TDD A 9 14.377 3.102 -4.202 1.00 3.02 H new HETATM 0 HG31 TDD A 9 13.296 4.285 -4.976 1.00 3.02 H new HETATM 0 HG23 TDD A 9 10.150 2.517 -4.466 1.00 51.24 H new HETATM 0 HG22 TDD A 9 10.817 3.779 -3.403 1.00 51.24 H new HETATM 0 HG21 TDD A 9 10.962 3.936 -5.170 1.00 51.24 H new HETATM 0 HG13 TDD A 9 13.573 1.342 -5.622 1.00 51.04 H new HETATM 0 HG12 TDD A 9 11.837 0.977 -5.772 1.00 51.04 H new HETATM 0 HG11 TDD A 9 12.491 2.487 -6.450 1.00 51.04 H new HETATM 0 HA TDD A 9 13.474 1.179 -3.236 1.00 11.31 H new ATOM 165 N ALA A 10 12.178 -0.983 -2.978 1.00 75.33 N ATOM 166 CA ALA A 10 11.489 -2.261 -3.074 1.00 42.13 C ATOM 167 C ALA A 10 11.887 -3.220 -1.966 1.00 42.54 C ATOM 168 O ALA A 10 13.046 -3.218 -1.544 1.00 55.32 O ATOM 169 CB ALA A 10 11.800 -2.900 -4.429 1.00 52.11 C ATOM 0 H ALA A 10 13.147 -1.055 -2.667 1.00 75.33 H new ATOM 0 HA ALA A 10 10.421 -2.067 -2.972 1.00 42.13 H new ATOM 0 HB1 ALA A 10 11.286 -3.858 -4.506 1.00 52.11 H new ATOM 0 HB2 ALA A 10 11.461 -2.241 -5.228 1.00 52.11 H new ATOM 0 HB3 ALA A 10 12.875 -3.057 -4.519 1.00 52.11 H new ATOM 175 N GLY A 11 11.028 -4.210 -1.744 1.00 12.25 N ATOM 176 CA GLY A 11 11.198 -5.251 -0.751 1.00 42.24 C ATOM 177 C GLY A 11 10.362 -4.884 0.457 1.00 53.15 C ATOM 178 O GLY A 11 9.177 -5.227 0.479 1.00 14.13 O ATOM 0 H GLY A 11 10.162 -4.308 -2.275 1.00 12.25 H new ATOM 0 HA2 GLY A 11 10.886 -6.215 -1.152 1.00 42.24 H new ATOM 0 HA3 GLY A 11 12.248 -5.346 -0.474 1.00 42.24 H new ATOM 182 N ALA A 12 10.948 -4.169 1.421 1.00 51.34 N ATOM 183 CA ALA A 12 10.204 -3.765 2.610 1.00 13.10 C ATOM 184 C ALA A 12 10.590 -2.381 3.127 1.00 41.02 C ATOM 185 O ALA A 12 11.763 -1.999 3.100 1.00 41.23 O ATOM 186 CB ALA A 12 10.391 -4.810 3.713 1.00 13.44 C ATOM 0 H ALA A 12 11.921 -3.863 1.401 1.00 51.34 H new ATOM 0 HA ALA A 12 9.155 -3.702 2.320 1.00 13.10 H new ATOM 0 HB1 ALA A 12 9.835 -4.506 4.600 1.00 13.44 H new ATOM 0 HB2 ALA A 12 10.022 -5.775 3.366 1.00 13.44 H new ATOM 0 HB3 ALA A 12 11.449 -4.893 3.960 1.00 13.44 H new HETATM 192 N TDD A 13 9.626 -1.723 3.770 1.00 4.22 N HETATM 193 CA TDD A 13 9.740 -0.400 4.376 1.00 64.23 C HETATM 194 CB TDD A 13 9.654 -0.519 5.927 1.00 61.21 C HETATM 195 CG1 TDD A 13 10.921 -1.246 6.432 1.00 34.32 C HETATM 196 CG2 TDD A 13 9.643 0.858 6.613 1.00 34.50 C HETATM 197 CG3 TDD A 13 8.433 -1.322 6.427 1.00 40.41 C HETATM 198 C TDD A 13 8.733 0.514 3.660 1.00 40.54 C HETATM 199 O TDD A 13 7.592 0.705 4.093 1.00 73.24 O HETATM 0 HG33 TDD A 13 7.516 -0.838 6.090 1.00 40.41 H new HETATM 0 HG32 TDD A 13 8.476 -2.336 6.028 1.00 40.41 H new HETATM 0 HG31 TDD A 13 8.444 -1.360 7.516 1.00 40.41 H new HETATM 0 HG23 TDD A 13 10.558 1.396 6.364 1.00 34.50 H new HETATM 0 HG22 TDD A 13 8.781 1.429 6.268 1.00 34.50 H new HETATM 0 HG21 TDD A 13 9.582 0.726 7.693 1.00 34.50 H new HETATM 0 HG13 TDD A 13 10.974 -2.239 5.985 1.00 34.32 H new HETATM 0 HG12 TDD A 13 11.805 -0.674 6.151 1.00 34.32 H new HETATM 0 HG11 TDD A 13 10.879 -1.339 7.517 1.00 34.32 H new HETATM 0 HA TDD A 13 10.710 0.077 4.235 1.00 64.23 H new ATOM 211 N ALA A 14 9.175 1.091 2.541 1.00 0.52 N ATOM 212 CA ALA A 14 8.356 1.965 1.716 1.00 33.24 C ATOM 213 C ALA A 14 8.709 1.783 0.240 1.00 23.45 C ATOM 214 O ALA A 14 9.813 1.334 -0.094 1.00 71.31 O ATOM 215 CB ALA A 14 8.511 3.425 2.158 1.00 62.12 C ATOM 0 H ALA A 14 10.121 0.960 2.183 1.00 0.52 H new ATOM 0 HA ALA A 14 7.308 1.693 1.845 1.00 33.24 H new ATOM 0 HB1 ALA A 14 7.891 4.063 1.529 1.00 62.12 H new ATOM 0 HB2 ALA A 14 8.198 3.526 3.197 1.00 62.12 H new ATOM 0 HB3 ALA A 14 9.554 3.725 2.062 1.00 62.12 H new HETATM 221 N MND A 15 7.809 2.188 -0.650 1.00 14.52 N HETATM 222 CA MND A 15 7.958 2.117 -2.096 1.00 74.42 C HETATM 223 CB MND A 15 7.743 3.489 -2.780 1.00 52.14 C HETATM 224 CG MND A 15 6.675 4.433 -2.203 1.00 54.03 C HETATM 225 OD1 MND A 15 6.518 4.574 -0.985 1.00 74.33 O HETATM 226 ND2 MND A 15 6.328 5.460 -2.989 1.00 2.10 N HETATM 227 CE2 MND A 15 5.298 6.402 -2.590 1.00 64.33 C HETATM 228 C MND A 15 7.100 0.986 -2.666 1.00 44.32 C HETATM 229 O MND A 15 5.912 1.150 -2.920 1.00 75.11 O HETATM 0 HE23 MND A 15 4.357 5.872 -2.443 1.00 64.33 H new HETATM 0 HE22 MND A 15 5.590 6.888 -1.659 1.00 64.33 H new HETATM 0 HE21 MND A 15 5.172 7.155 -3.368 1.00 64.33 H new HETATM 0 HD2 MND A 15 6.797 5.583 -3.886 1.00 2.10 H new HETATM 0 HB3 MND A 15 8.696 4.019 -2.769 1.00 52.14 H new HETATM 0 HB2 MND A 15 7.493 3.304 -3.825 1.00 52.14 H new HETATM 0 HA MND A 15 8.993 1.864 -2.327 1.00 74.42 H new HETATM 238 N HVA A 16 7.694 -0.200 -2.820 1.00 22.30 N HETATM 239 CA HVA A 16 7.043 -1.385 -3.370 1.00 51.55 C HETATM 240 CB HVA A 16 7.529 -1.595 -4.835 1.00 20.15 C HETATM 241 CG1 HVA A 16 6.886 -2.830 -5.484 1.00 45.31 C HETATM 242 CG2 HVA A 16 7.254 -0.384 -5.735 1.00 74.42 C HETATM 243 OG3 HVA A 16 8.925 -1.761 -4.911 1.00 63.31 O HETATM 244 C HVA A 16 7.299 -2.579 -2.440 1.00 2.20 C HETATM 245 O HVA A 16 8.420 -2.757 -1.951 1.00 2.34 O HETATM 0 HOG3 HVA A 16 9.369 -0.987 -4.507 1.00 63.31 H new HETATM 0 HG23 HVA A 16 6.182 -0.190 -5.766 1.00 74.42 H new HETATM 0 HG22 HVA A 16 7.770 0.490 -5.337 1.00 74.42 H new HETATM 0 HG21 HVA A 16 7.615 -0.590 -6.743 1.00 74.42 H new HETATM 0 HG13 HVA A 16 7.145 -3.719 -4.909 1.00 45.31 H new HETATM 0 HG12 HVA A 16 5.803 -2.711 -5.499 1.00 45.31 H new HETATM 0 HG11 HVA A 16 7.254 -2.938 -6.505 1.00 45.31 H new HETATM 0 HA HVA A 16 5.961 -1.267 -3.419 1.00 51.55 H new ATOM 255 N GLY A 17 6.318 -3.466 -2.284 1.00 62.21 N ATOM 256 CA GLY A 17 6.421 -4.649 -1.441 1.00 3.52 C ATOM 257 C GLY A 17 5.625 -4.450 -0.162 1.00 3.10 C ATOM 258 O GLY A 17 4.469 -4.035 -0.245 1.00 51.01 O ATOM 0 H GLY A 17 5.415 -3.378 -2.749 1.00 62.21 H new ATOM 0 HA2 GLY A 17 6.049 -5.521 -1.978 1.00 3.52 H new ATOM 0 HA3 GLY A 17 7.466 -4.844 -1.201 1.00 3.52 H new ATOM 262 N ALA A 18 6.133 -4.934 0.976 1.00 35.54 N ATOM 263 CA ALA A 18 5.424 -4.780 2.240 1.00 72.24 C ATOM 264 C ALA A 18 5.900 -3.521 2.951 1.00 74.42 C ATOM 265 O ALA A 18 7.045 -3.421 3.401 1.00 25.45 O ATOM 266 CB ALA A 18 5.532 -5.988 3.147 1.00 5.41 C ATOM 0 H ALA A 18 7.022 -5.429 1.043 1.00 35.54 H new ATOM 0 HA ALA A 18 4.365 -4.687 1.998 1.00 72.24 H new ATOM 0 HB1 ALA A 18 4.980 -5.802 4.068 1.00 5.41 H new ATOM 0 HB2 ALA A 18 5.114 -6.860 2.644 1.00 5.41 H new ATOM 0 HB3 ALA A 18 6.580 -6.174 3.383 1.00 5.41 H new ATOM 272 N GLY A 19 4.965 -2.619 3.171 1.00 0.21 N ATOM 273 CA GLY A 19 5.171 -1.335 3.802 1.00 2.12 C ATOM 274 C GLY A 19 4.238 -0.295 3.188 1.00 31.24 C ATOM 275 O GLY A 19 3.131 -0.631 2.755 1.00 71.14 O ATOM 0 H GLY A 19 3.993 -2.771 2.900 1.00 0.21 H new ATOM 0 HA2 GLY A 19 4.986 -1.413 4.873 1.00 2.12 H new ATOM 0 HA3 GLY A 19 6.208 -1.023 3.679 1.00 2.12 H new HETATM 279 N TBG A 20 4.614 0.981 3.263 1.00 74.42 N HETATM 280 CA TBG A 20 3.800 2.064 2.714 1.00 4.13 C HETATM 281 CB TBG A 20 3.865 3.329 3.614 1.00 15.04 C HETATM 282 CG1 TBG A 20 3.386 2.971 5.038 1.00 23.12 C HETATM 283 CG2 TBG A 20 5.274 3.935 3.736 1.00 53.43 C HETATM 284 CG3 TBG A 20 2.893 4.394 3.077 1.00 13.41 C HETATM 285 C TBG A 20 4.183 2.256 1.237 1.00 53.42 C HETATM 286 O TBG A 20 5.346 2.486 0.916 1.00 25.20 O HETATM 0 HG33 TBG A 20 3.172 4.660 2.057 1.00 13.41 H new HETATM 0 HG32 TBG A 20 1.878 3.997 3.084 1.00 13.41 H new HETATM 0 HG31 TBG A 20 2.939 5.281 3.709 1.00 13.41 H new HETATM 0 HG23 TBG A 20 5.951 3.198 4.167 1.00 53.43 H new HETATM 0 HG22 TBG A 20 5.633 4.223 2.748 1.00 53.43 H new HETATM 0 HG21 TBG A 20 5.238 4.814 4.380 1.00 53.43 H new HETATM 0 HG13 TBG A 20 2.359 2.607 4.996 1.00 23.12 H new HETATM 0 HG12 TBG A 20 4.029 2.195 5.454 1.00 23.12 H new HETATM 0 HG11 TBG A 20 3.431 3.857 5.671 1.00 23.12 H new HETATM 0 HA TBG A 20 2.739 1.816 2.721 1.00 4.13 H new HETATM 0 H TBG A 20 5.129 1.120 4.132 1.00 74.42 H new HETATM 298 N MND A 21 3.216 2.146 0.328 1.00 31.41 N HETATM 299 CA MND A 21 3.396 2.289 -1.112 1.00 1.50 C HETATM 300 CB MND A 21 3.039 3.708 -1.552 1.00 40.32 C HETATM 301 CG MND A 21 3.096 3.849 -3.081 1.00 2.22 C HETATM 302 OD1 MND A 21 4.065 3.443 -3.716 1.00 61.31 O HETATM 303 ND2 MND A 21 2.081 4.480 -3.690 1.00 11.41 N HETATM 304 CE2 MND A 21 1.980 4.654 -5.136 1.00 64.35 C HETATM 305 C MND A 21 2.485 1.305 -1.825 1.00 12.44 C HETATM 306 O MND A 21 1.285 1.310 -1.550 1.00 14.10 O HETATM 0 HE23 MND A 21 2.841 5.217 -5.496 1.00 64.35 H new HETATM 0 HE22 MND A 21 1.958 3.677 -5.619 1.00 64.35 H new HETATM 0 HE21 MND A 21 1.066 5.197 -5.374 1.00 64.35 H new HETATM 0 HD2 MND A 21 1.335 4.861 -3.108 1.00 11.41 H new HETATM 0 HB3 MND A 21 2.039 3.960 -1.198 1.00 40.32 H new HETATM 0 HB2 MND A 21 3.728 4.417 -1.093 1.00 40.32 H new HETATM 0 HA MND A 21 4.438 2.090 -1.363 1.00 1.50 H new HETATM 315 N LMQ A 22 3.021 0.441 -2.685 1.00 52.41 N HETATM 316 CA LMQ A 22 2.199 -0.526 -3.405 1.00 23.51 C HETATM 317 CB LMQ A 22 2.136 -0.193 -4.912 1.00 12.41 C HETATM 318 CB2 LMQ A 22 1.465 1.179 -5.117 1.00 11.15 C HETATM 319 CG LMQ A 22 3.497 -0.183 -5.644 1.00 14.44 C HETATM 320 CD LMQ A 22 3.360 0.257 -7.100 1.00 42.01 C HETATM 321 OE1 LMQ A 22 3.544 1.421 -7.460 1.00 52.51 O HETATM 322 NE2 LMQ A 22 2.780 -0.577 -7.937 1.00 11.20 N HETATM 323 C LMQ A 22 2.618 -1.957 -3.070 1.00 21.31 C HETATM 324 O LMQ A 22 3.793 -2.316 -3.202 1.00 1.31 O HETATM 0 HE22 LMQ A 22 2.669 -0.320 -8.918 1.00 11.20 H new HETATM 0 HE21 LMQ A 22 2.441 -1.480 -7.605 1.00 11.20 H new HETATM 0 HB23 LMQ A 22 0.454 1.154 -4.712 1.00 11.15 H new HETATM 0 HB22 LMQ A 22 2.043 1.947 -4.603 1.00 11.15 H new HETATM 0 HB21 LMQ A 22 1.424 1.408 -6.182 1.00 11.15 H new HETATM 0 HG3 LMQ A 22 4.183 0.487 -5.126 1.00 14.44 H new HETATM 0 HG2 LMQ A 22 3.936 -1.180 -5.606 1.00 14.44 H new HETATM 0 HB3 LMQ A 22 1.557 -1.005 -5.352 1.00 12.41 H new HETATM 0 HA LMQ A 22 1.166 -0.451 -3.064 1.00 23.51 H new HETATM 335 N DHV A 23 1.634 -2.778 -2.695 1.00 24.13 N HETATM 336 CA DHV A 23 1.782 -4.178 -2.337 1.00 3.21 C HETATM 337 CB DHV A 23 1.496 -5.050 -3.591 1.00 54.53 C HETATM 338 CG1 DHV A 23 2.535 -4.812 -4.702 1.00 12.21 C HETATM 339 CG2 DHV A 23 1.561 -6.542 -3.256 1.00 24.33 C HETATM 340 OG3 DHV A 23 0.235 -4.738 -4.158 1.00 13.03 O HETATM 341 C DHV A 23 0.884 -4.441 -1.109 1.00 41.15 C HETATM 342 O DHV A 23 -0.290 -4.794 -1.252 1.00 3.23 O HETATM 0 HOG3 DHV A 23 -0.410 -4.557 -3.442 1.00 13.03 H new HETATM 0 HG23 DHV A 23 2.555 -6.788 -2.882 1.00 24.33 H new HETATM 0 HG22 DHV A 23 0.818 -6.776 -2.494 1.00 24.33 H new HETATM 0 HG21 DHV A 23 1.357 -7.126 -4.154 1.00 24.33 H new HETATM 0 HG13 DHV A 23 2.513 -3.764 -5.002 1.00 12.21 H new HETATM 0 HG12 DHV A 23 3.529 -5.063 -4.331 1.00 12.21 H new HETATM 0 HG11 DHV A 23 2.300 -5.440 -5.561 1.00 12.21 H new HETATM 0 HA DHV A 23 2.794 -4.449 -2.036 1.00 3.21 H new ATOM 352 N ALA A 24 1.439 -4.357 0.103 1.00 11.04 N ATOM 353 CA ALA A 24 0.688 -4.574 1.340 1.00 64.34 C ATOM 354 C ALA A 24 1.208 -3.668 2.453 1.00 72.12 C ATOM 355 O ALA A 24 2.417 -3.580 2.631 1.00 2.30 O ATOM 356 CB ALA A 24 0.825 -6.042 1.754 1.00 1.33 C ATOM 0 H ALA A 24 2.423 -4.136 0.253 1.00 11.04 H new ATOM 0 HA ALA A 24 -0.361 -4.333 1.169 1.00 64.34 H new ATOM 0 HB1 ALA A 24 0.268 -6.214 2.675 1.00 1.33 H new ATOM 0 HB2 ALA A 24 0.427 -6.681 0.966 1.00 1.33 H new ATOM 0 HB3 ALA A 24 1.877 -6.278 1.916 1.00 1.33 H new ATOM 362 N GLY A 25 0.336 -3.185 3.337 1.00 74.14 N ATOM 363 CA GLY A 25 0.688 -2.324 4.461 1.00 20.32 C ATOM 364 C GLY A 25 -0.165 -1.070 4.416 1.00 5.40 C ATOM 365 O GLY A 25 -1.091 -0.911 5.213 1.00 40.31 O ATOM 0 H GLY A 25 -0.662 -3.389 3.288 1.00 74.14 H new ATOM 0 HA2 GLY A 25 0.531 -2.852 5.402 1.00 20.32 H new ATOM 0 HA3 GLY A 25 1.745 -2.061 4.416 1.00 20.32 H new ATOM 369 N GLY A 26 0.235 -0.113 3.591 1.00 25.32 N ATOM 370 CA GLY A 26 -0.466 1.144 3.387 1.00 52.21 C ATOM 371 C GLY A 26 -0.287 1.560 1.935 1.00 23.12 C ATOM 372 O GLY A 26 0.739 1.220 1.343 1.00 12.43 O ATOM 0 H GLY A 26 1.082 -0.194 3.029 1.00 25.32 H new ATOM 0 HA2 GLY A 26 -1.524 1.031 3.622 1.00 52.21 H new ATOM 0 HA3 GLY A 26 -0.072 1.911 4.053 1.00 52.21 H new HETATM 376 N MND A 27 -1.166 2.412 1.411 1.00 34.50 N HETATM 377 CA MND A 27 -1.085 2.893 0.036 1.00 12.40 C HETATM 378 CB MND A 27 -1.406 4.391 -0.036 1.00 22.14 C HETATM 379 CG MND A 27 -1.265 4.895 -1.473 1.00 31.10 C HETATM 380 OD1 MND A 27 -0.241 4.662 -2.103 1.00 40.12 O HETATM 381 ND2 MND A 27 -2.226 5.671 -1.987 1.00 73.24 N HETATM 382 CE2 MND A 27 -2.195 6.228 -3.335 1.00 14.32 C HETATM 383 C MND A 27 -2.047 2.114 -0.851 1.00 31.44 C HETATM 384 O MND A 27 -3.259 2.246 -0.680 1.00 24.11 O HETATM 0 HE23 MND A 27 -1.316 6.862 -3.447 1.00 14.32 H new HETATM 0 HE22 MND A 27 -2.153 5.418 -4.063 1.00 14.32 H new HETATM 0 HE21 MND A 27 -3.094 6.821 -3.504 1.00 14.32 H new HETATM 0 HD2 MND A 27 -3.031 5.887 -1.399 1.00 73.24 H new HETATM 0 HB3 MND A 27 -2.420 4.570 0.322 1.00 22.14 H new HETATM 0 HB2 MND A 27 -0.734 4.946 0.619 1.00 22.14 H new HETATM 0 HA MND A 27 -0.066 2.739 -0.320 1.00 12.40 H new HETATM 0 H MND A 27 -1.411 3.056 2.163 1.00 34.50 H new ATOM 393 N ILE A 28 -1.564 1.232 -1.724 1.00 61.14 N ATOM 394 CA ILE A 28 -2.406 0.452 -2.636 1.00 32.11 C ATOM 395 C ILE A 28 -2.147 -1.036 -2.424 1.00 33.45 C ATOM 396 O ILE A 28 -0.985 -1.442 -2.344 1.00 34.40 O ATOM 397 CB ILE A 28 -2.169 0.886 -4.101 1.00 4.50 C ATOM 398 CG1 ILE A 28 -2.149 2.432 -4.223 1.00 40.02 C ATOM 399 CG2 ILE A 28 -3.218 0.241 -5.020 1.00 21.42 C ATOM 400 CD1 ILE A 28 -2.144 2.971 -5.651 1.00 4.54 C ATOM 0 H ILE A 28 -0.568 1.035 -1.821 1.00 61.14 H new ATOM 0 HA ILE A 28 -3.457 0.643 -2.418 1.00 32.11 H new ATOM 0 HB ILE A 28 -1.189 0.533 -4.423 1.00 4.50 H new ATOM 0 HG12 ILE A 28 -3.019 2.833 -3.703 1.00 40.02 H new ATOM 0 HG13 ILE A 28 -1.267 2.810 -3.706 1.00 40.02 H new ATOM 0 HG21 ILE A 28 -3.042 0.554 -6.049 1.00 21.42 H new ATOM 0 HG22 ILE A 28 -3.143 -0.844 -4.952 1.00 21.42 H new ATOM 0 HG23 ILE A 28 -4.215 0.556 -4.711 1.00 21.42 H new ATOM 0 HD11 ILE A 28 -2.130 4.061 -5.629 1.00 4.54 H new ATOM 0 HD12 ILE A 28 -1.260 2.607 -6.174 1.00 4.54 H new ATOM 0 HD13 ILE A 28 -3.039 2.631 -6.172 1.00 4.54 H new HETATM 412 O HTN A 29 -5.232 -3.808 -1.218 1.00 21.54 O HETATM 413 C HTN A 29 -4.021 -3.676 -1.031 1.00 35.31 C HETATM 414 CE HTN A 29 -1.825 -7.506 -3.913 1.00 20.44 C HETATM 415 N HTN A 29 -3.207 -1.851 -2.391 1.00 14.11 N HETATM 416 CA HTN A 29 -3.107 -3.293 -2.190 1.00 24.13 C HETATM 417 CB HTN A 29 -3.411 -4.055 -3.490 1.00 20.32 C HETATM 418 OG HTN A 29 -2.516 -3.665 -4.531 1.00 0.12 O HETATM 419 CG HTN A 29 -3.280 -5.571 -3.307 1.00 21.43 C HETATM 420 OD1 HTN A 29 -4.128 -6.267 -2.759 1.00 53.14 O HETATM 421 ND2 HTN A 29 -2.312 -6.130 -4.009 1.00 11.04 N HETATM 0 HD22 HTN A 29 -1.851 -5.535 -4.697 1.00 11.04 H new HETATM 0 HOG HTN A 29 -2.831 -4.026 -5.386 1.00 0.12 H new HETATM 0 HE3 HTN A 29 -1.456 -7.692 -2.904 1.00 20.44 H new HETATM 0 HE2 HTN A 29 -2.639 -8.196 -4.134 1.00 20.44 H new HETATM 0 HE1 HTN A 29 -1.017 -7.657 -4.629 1.00 20.44 H new HETATM 0 HB3 HTN A 29 -4.438 -3.806 -3.756 1.00 20.32 H new HETATM 0 HA HTN A 29 -2.088 -3.577 -1.927 1.00 24.13 H new HETATM 430 N TBG A 30 -3.465 -3.848 0.168 1.00 41.03 N HETATM 431 CA TBG A 30 -4.210 -4.191 1.375 1.00 22.44 C HETATM 432 CB TBG A 30 -4.157 -5.713 1.697 1.00 1.10 C HETATM 433 CG1 TBG A 30 -2.740 -6.245 1.978 1.00 13.33 C HETATM 434 CG2 TBG A 30 -5.065 -6.023 2.897 1.00 0.40 C HETATM 435 CG3 TBG A 30 -4.714 -6.533 0.522 1.00 4.40 C HETATM 436 C TBG A 30 -3.663 -3.275 2.469 1.00 35.43 C HETATM 437 O TBG A 30 -2.443 -3.181 2.612 1.00 43.44 O HETATM 0 HG33 TBG A 30 -5.749 -6.247 0.337 1.00 4.40 H new HETATM 0 HG32 TBG A 30 -4.119 -6.340 -0.371 1.00 4.40 H new HETATM 0 HG31 TBG A 30 -4.669 -7.595 0.765 1.00 4.40 H new HETATM 0 HG23 TBG A 30 -4.725 -5.459 3.766 1.00 0.40 H new HETATM 0 HG22 TBG A 30 -6.091 -5.741 2.660 1.00 0.40 H new HETATM 0 HG21 TBG A 30 -5.024 -7.090 3.118 1.00 0.40 H new HETATM 0 HG13 TBG A 30 -2.109 -6.079 1.105 1.00 13.33 H new HETATM 0 HG12 TBG A 30 -2.318 -5.720 2.835 1.00 13.33 H new HETATM 0 HG11 TBG A 30 -2.788 -7.312 2.194 1.00 13.33 H new HETATM 0 HA TBG A 30 -5.281 -4.021 1.262 1.00 22.44 H new HETATM 449 N DHV A 31 -4.534 -2.676 3.288 1.00 21.14 N HETATM 450 CA DHV A 31 -4.096 -1.774 4.346 1.00 22.23 C HETATM 451 CB DHV A 31 -3.852 -2.519 5.695 1.00 21.33 C HETATM 452 CG1 DHV A 31 -5.116 -3.129 6.324 1.00 24.34 C HETATM 453 CG2 DHV A 31 -2.823 -3.659 5.610 1.00 51.13 C HETATM 454 OG3 DHV A 31 -3.297 -1.605 6.611 1.00 64.52 O HETATM 455 C DHV A 31 -5.059 -0.577 4.409 1.00 1.11 C HETATM 456 O DHV A 31 -6.244 -0.734 4.731 1.00 1.31 O HETATM 0 HOG3 DHV A 31 -2.552 -1.129 6.188 1.00 64.52 H new HETATM 0 HG23 DHV A 31 -3.164 -4.404 4.891 1.00 51.13 H new HETATM 0 HG22 DHV A 31 -1.862 -3.258 5.289 1.00 51.13 H new HETATM 0 HG21 DHV A 31 -2.713 -4.124 6.590 1.00 51.13 H new HETATM 0 HG13 DHV A 31 -5.840 -2.339 6.525 1.00 24.34 H new HETATM 0 HG12 DHV A 31 -5.551 -3.854 5.636 1.00 24.34 H new HETATM 0 HG11 DHV A 31 -4.854 -3.627 7.258 1.00 24.34 H new HETATM 0 HA DHV A 31 -3.111 -1.368 4.116 1.00 22.23 H new ATOM 466 N GLY A 32 -4.568 0.616 4.072 1.00 64.45 N ATOM 467 CA GLY A 32 -5.298 1.873 4.074 1.00 55.15 C ATOM 468 C GLY A 32 -4.905 2.698 2.857 1.00 35.40 C ATOM 469 O GLY A 32 -3.728 3.034 2.692 1.00 31.45 O ATOM 0 H GLY A 32 -3.599 0.732 3.776 1.00 64.45 H new ATOM 0 HA2 GLY A 32 -6.371 1.681 4.064 1.00 55.15 H new ATOM 0 HA3 GLY A 32 -5.082 2.428 4.987 1.00 55.15 H new HETATM 473 N MND A 33 -5.874 3.005 1.997 1.00 33.31 N HETATM 474 CA MND A 33 -5.713 3.770 0.770 1.00 64.14 C HETATM 475 CB MND A 33 -6.114 5.237 0.976 1.00 75.14 C HETATM 476 CG MND A 33 -5.548 6.065 -0.173 1.00 21.10 C HETATM 477 OD1 MND A 33 -4.343 6.309 -0.205 1.00 3.54 O HETATM 478 ND2 MND A 33 -6.351 6.395 -1.185 1.00 51.32 N HETATM 479 CE2 MND A 33 -5.892 6.938 -2.460 1.00 21.22 C HETATM 480 C MND A 33 -6.568 3.095 -0.302 1.00 44.04 C HETATM 481 O MND A 33 -7.792 3.048 -0.171 1.00 23.43 O HETATM 0 HE23 MND A 33 -5.363 7.875 -2.287 1.00 21.22 H new HETATM 0 HE22 MND A 33 -5.220 6.225 -2.938 1.00 21.22 H new HETATM 0 HE21 MND A 33 -6.749 7.120 -3.108 1.00 21.22 H new HETATM 0 HD2 MND A 33 -7.354 6.259 -1.060 1.00 51.32 H new HETATM 0 HB3 MND A 33 -7.199 5.331 1.010 1.00 75.14 H new HETATM 0 HB2 MND A 33 -5.732 5.603 1.929 1.00 75.14 H new HETATM 0 HA MND A 33 -4.668 3.783 0.460 1.00 64.14 H new ATOM 490 N ILE A 34 -5.970 2.472 -1.315 1.00 74.44 N ATOM 491 CA ILE A 34 -6.711 1.789 -2.376 1.00 23.43 C ATOM 492 C ILE A 34 -6.540 0.279 -2.216 1.00 62.15 C ATOM 493 O ILE A 34 -5.539 -0.209 -1.688 1.00 44.35 O ATOM 494 CB ILE A 34 -6.338 2.368 -3.763 1.00 51.04 C ATOM 495 CG1 ILE A 34 -6.834 3.835 -3.849 1.00 14.01 C ATOM 496 CG2 ILE A 34 -6.826 1.515 -4.953 1.00 4.44 C ATOM 497 CD1 ILE A 34 -7.619 4.254 -5.102 1.00 5.20 C ATOM 0 H ILE A 34 -4.957 2.426 -1.425 1.00 74.44 H new ATOM 0 HA ILE A 34 -7.782 1.973 -2.294 1.00 23.43 H new ATOM 0 HB ILE A 34 -5.252 2.344 -3.849 1.00 51.04 H new ATOM 0 HG12 ILE A 34 -7.463 4.027 -2.980 1.00 14.01 H new ATOM 0 HG13 ILE A 34 -5.965 4.488 -3.764 1.00 14.01 H new ATOM 0 HG21 ILE A 34 -6.525 1.988 -5.888 1.00 4.44 H new ATOM 0 HG22 ILE A 34 -6.386 0.520 -4.892 1.00 4.44 H new ATOM 0 HG23 ILE A 34 -7.912 1.434 -4.921 1.00 4.44 H new ATOM 0 HD11 ILE A 34 -7.900 5.304 -5.021 1.00 5.20 H new ATOM 0 HD12 ILE A 34 -6.997 4.111 -5.986 1.00 5.20 H new ATOM 0 HD13 ILE A 34 -8.518 3.644 -5.189 1.00 5.20 H new HETATM 509 N MND A 35 -7.490 -0.479 -2.750 1.00 22.34 N HETATM 510 CA MND A 35 -7.506 -1.934 -2.707 1.00 11.34 C HETATM 511 CB MND A 35 -7.927 -2.479 -4.070 1.00 1.12 C HETATM 512 CG MND A 35 -8.225 -3.974 -4.003 1.00 20.31 C HETATM 513 OD1 MND A 35 -7.379 -4.755 -3.578 1.00 20.23 O HETATM 514 ND2 MND A 35 -9.438 -4.386 -4.386 1.00 65.11 N HETATM 515 CE2 MND A 35 -9.843 -5.784 -4.414 1.00 31.20 C HETATM 516 C MND A 35 -8.457 -2.341 -1.587 1.00 40.42 C HETATM 517 O MND A 35 -9.547 -1.776 -1.476 1.00 32.53 O HETATM 0 HE23 MND A 35 -9.192 -6.338 -5.090 1.00 31.20 H new HETATM 0 HE22 MND A 35 -9.767 -6.205 -3.411 1.00 31.20 H new HETATM 0 HE21 MND A 35 -10.874 -5.857 -4.761 1.00 31.20 H new HETATM 0 HD2 MND A 35 -10.117 -3.682 -4.675 1.00 65.11 H new HETATM 0 HB3 MND A 35 -8.811 -1.945 -4.420 1.00 1.12 H new HETATM 0 HB2 MND A 35 -7.136 -2.296 -4.797 1.00 1.12 H new HETATM 0 HA MND A 35 -6.520 -2.351 -2.499 1.00 11.34 H new HETATM 0 H MND A 35 -7.739 0.009 -3.611 1.00 22.34 H new ATOM 526 N VAL A 36 -8.086 -3.319 -0.766 1.00 43.34 N ATOM 527 CA VAL A 36 -8.925 -3.742 0.348 1.00 73.32 C ATOM 528 C VAL A 36 -8.462 -2.944 1.565 1.00 0.45 C ATOM 529 O VAL A 36 -7.259 -2.857 1.840 1.00 13.13 O ATOM 530 CB VAL A 36 -8.864 -5.265 0.581 1.00 35.32 C ATOM 531 CG1 VAL A 36 -9.952 -5.702 1.580 1.00 1.30 C ATOM 532 CG2 VAL A 36 -9.088 -6.055 -0.715 1.00 3.14 C ATOM 0 H VAL A 36 -7.209 -3.833 -0.852 1.00 43.34 H new ATOM 0 HA VAL A 36 -9.976 -3.542 0.138 1.00 73.32 H new ATOM 0 HB VAL A 36 -7.868 -5.476 0.969 1.00 35.32 H new ATOM 0 HG11 VAL A 36 -9.894 -6.780 1.733 1.00 1.30 H new ATOM 0 HG12 VAL A 36 -9.799 -5.192 2.531 1.00 1.30 H new ATOM 0 HG13 VAL A 36 -10.934 -5.444 1.184 1.00 1.30 H new ATOM 0 HG21 VAL A 36 -9.037 -7.123 -0.504 1.00 3.14 H new ATOM 0 HG22 VAL A 36 -10.069 -5.813 -1.124 1.00 3.14 H new ATOM 0 HG23 VAL A 36 -8.318 -5.791 -1.440 1.00 3.14 H new HETATM 542 O HTN A 37 -11.329 -0.600 3.544 1.00 33.21 O HETATM 543 C HTN A 37 -10.113 -0.404 3.588 1.00 45.53 C HETATM 544 CE HTN A 37 -8.199 -0.359 7.715 1.00 64.55 C HETATM 545 N HTN A 37 -9.404 -2.347 2.290 1.00 43.12 N HETATM 546 CA HTN A 37 -9.130 -1.563 3.479 1.00 11.22 C HETATM 547 CB HTN A 37 -9.228 -2.486 4.696 1.00 53.03 C HETATM 548 OG HTN A 37 -8.106 -3.347 4.779 1.00 21.22 O HETATM 549 CG HTN A 37 -9.350 -1.727 6.016 1.00 12.11 C HETATM 550 OD1 HTN A 37 -10.358 -1.861 6.702 1.00 13.40 O HETATM 551 ND2 HTN A 37 -8.275 -1.079 6.447 1.00 22.32 N HETATM 0 HD22 HTN A 37 -7.446 -1.084 5.853 1.00 22.32 H new HETATM 0 HOG HTN A 37 -7.283 -2.814 4.769 1.00 21.22 H new HETATM 0 HE3 HTN A 37 -8.951 0.430 7.731 1.00 64.55 H new HETATM 0 HE2 HTN A 37 -8.382 -1.051 8.538 1.00 64.55 H new HETATM 0 HE1 HTN A 37 -7.208 0.082 7.824 1.00 64.55 H new HETATM 0 HB3 HTN A 37 -10.140 -3.064 4.546 1.00 53.03 H new HETATM 0 HA HTN A 37 -8.128 -1.136 3.427 1.00 11.22 H new HETATM 0 H HTN A 37 -10.170 -2.083 1.671 1.00 43.12 H new ATOM 560 N ALA A 38 -9.573 0.778 3.871 1.00 4.02 N ATOM 561 CA ALA A 38 -10.320 2.008 4.002 1.00 64.34 C ATOM 562 C ALA A 38 -9.768 2.949 2.947 1.00 52.11 C ATOM 563 O ALA A 38 -8.549 3.100 2.852 1.00 54.25 O ATOM 564 CB ALA A 38 -10.148 2.591 5.402 1.00 25.24 C ATOM 0 H ALA A 38 -8.571 0.901 4.019 1.00 4.02 H new ATOM 0 HA ALA A 38 -11.389 1.846 3.861 1.00 64.34 H new ATOM 0 HB1 ALA A 38 -10.717 3.517 5.483 1.00 25.24 H new ATOM 0 HB2 ALA A 38 -10.511 1.876 6.141 1.00 25.24 H new ATOM 0 HB3 ALA A 38 -9.093 2.797 5.583 1.00 25.24 H new HETATM 570 N MND A 39 -10.652 3.596 2.197 1.00 2.43 N HETATM 571 CA MND A 39 -10.301 4.527 1.139 1.00 4.54 C HETATM 572 CB MND A 39 -10.504 5.976 1.582 1.00 25.51 C HETATM 573 CG MND A 39 -10.060 6.915 0.465 1.00 44.11 C HETATM 574 OD1 MND A 39 -8.888 6.911 0.094 1.00 1.23 O HETATM 575 ND2 MND A 39 -10.922 7.816 -0.022 1.00 60.11 N HETATM 576 CE2 MND A 39 -10.549 8.714 -1.118 1.00 12.53 C HETATM 577 C MND A 39 -11.134 4.204 -0.089 1.00 32.41 C HETATM 578 O MND A 39 -12.312 4.554 -0.121 1.00 3.23 O HETATM 0 HE23 MND A 39 -9.697 9.323 -0.816 1.00 12.53 H new HETATM 0 HE22 MND A 39 -10.281 8.125 -1.996 1.00 12.53 H new HETATM 0 HE21 MND A 39 -11.391 9.363 -1.359 1.00 12.53 H new HETATM 0 HD2 MND A 39 -11.858 7.879 0.378 1.00 60.11 H new HETATM 0 HB3 MND A 39 -11.553 6.150 1.823 1.00 25.51 H new HETATM 0 HB2 MND A 39 -9.931 6.174 2.488 1.00 25.51 H new HETATM 0 HA MND A 39 -9.243 4.419 0.899 1.00 4.54 H new ATOM 587 N VAL A 40 -10.588 3.500 -1.082 1.00 32.44 N ATOM 588 CA VAL A 40 -11.350 3.168 -2.284 1.00 43.51 C ATOM 589 C VAL A 40 -11.000 1.761 -2.770 1.00 62.23 C ATOM 590 O VAL A 40 -9.846 1.463 -3.088 1.00 54.34 O ATOM 591 CB VAL A 40 -11.119 4.236 -3.370 1.00 52.31 C ATOM 592 CG1 VAL A 40 -11.916 3.959 -4.654 1.00 73.33 C ATOM 593 CG2 VAL A 40 -11.401 5.671 -2.910 1.00 31.44 C ATOM 0 H VAL A 40 -9.629 3.152 -1.077 1.00 32.44 H new ATOM 0 HA VAL A 40 -12.414 3.168 -2.047 1.00 43.51 H new ATOM 0 HB VAL A 40 -10.053 4.158 -3.582 1.00 52.31 H new ATOM 0 HG11 VAL A 40 -11.714 4.743 -5.384 1.00 73.33 H new ATOM 0 HG12 VAL A 40 -11.618 2.995 -5.066 1.00 73.33 H new ATOM 0 HG13 VAL A 40 -12.981 3.942 -4.424 1.00 73.33 H new ATOM 0 HG21 VAL A 40 -11.214 6.360 -3.733 1.00 31.44 H new ATOM 0 HG22 VAL A 40 -12.441 5.755 -2.596 1.00 31.44 H new ATOM 0 HG23 VAL A 40 -10.748 5.920 -2.073 1.00 31.44 H new HETATM 603 N DSN A 41 -12.005 0.919 -3.003 1.00 41.43 N HETATM 604 CA DSN A 41 -11.816 -0.445 -3.472 1.00 1.14 C HETATM 605 C DSN A 41 -12.837 -1.373 -2.800 1.00 31.25 C HETATM 606 O DSN A 41 -13.971 -1.536 -3.259 1.00 1.42 O HETATM 607 CB DSN A 41 -11.810 -0.466 -5.006 1.00 33.12 C HETATM 608 OG DSN A 41 -10.661 0.248 -5.459 1.00 41.31 O HETATM 0 HG DSN A 41 -10.190 0.631 -4.690 1.00 41.31 H new HETATM 0 HB3 DSN A 41 -11.788 -1.493 -5.372 1.00 33.12 H new HETATM 0 HB2 DSN A 41 -12.719 -0.009 -5.396 1.00 33.12 H new HETATM 0 HA DSN A 41 -10.843 -0.838 -3.177 1.00 1.14 H new HETATM 0 H DSN A 41 -12.737 1.128 -2.325 1.00 41.43 H new ATOM 614 N VAL A 42 -12.447 -1.946 -1.661 1.00 43.31 N ATOM 615 CA VAL A 42 -13.245 -2.866 -0.859 1.00 51.04 C ATOM 616 C VAL A 42 -13.051 -2.494 0.613 1.00 40.25 C ATOM 617 O VAL A 42 -11.934 -2.187 1.026 1.00 22.22 O ATOM 618 CB VAL A 42 -12.778 -4.315 -1.138 1.00 74.13 C ATOM 619 CG1 VAL A 42 -13.593 -5.382 -0.394 1.00 41.13 C ATOM 620 CG2 VAL A 42 -12.811 -4.669 -2.632 1.00 13.34 C ATOM 0 H VAL A 42 -11.527 -1.772 -1.257 1.00 43.31 H new ATOM 0 HA VAL A 42 -14.304 -2.798 -1.110 1.00 51.04 H new ATOM 0 HB VAL A 42 -11.753 -4.328 -0.768 1.00 74.13 H new ATOM 0 HG11 VAL A 42 -13.207 -6.371 -0.639 1.00 41.13 H new ATOM 0 HG12 VAL A 42 -13.513 -5.218 0.681 1.00 41.13 H new ATOM 0 HG13 VAL A 42 -14.639 -5.316 -0.694 1.00 41.13 H new ATOM 0 HG21 VAL A 42 -12.474 -5.696 -2.770 1.00 13.34 H new ATOM 0 HG22 VAL A 42 -13.829 -4.568 -3.007 1.00 13.34 H new ATOM 0 HG23 VAL A 42 -12.153 -3.994 -3.180 1.00 13.34 H new HETATM 630 N DSG A 43 -14.111 -2.560 1.417 1.00 15.14 N HETATM 631 CA DSG A 43 -14.107 -2.262 2.846 1.00 43.11 C HETATM 632 C DSG A 43 -14.962 -1.029 3.130 1.00 11.11 C HETATM 633 O DSG A 43 -16.189 -1.136 3.084 1.00 54.04 O HETATM 634 CB DSG A 43 -14.625 -3.485 3.615 1.00 43.14 C HETATM 635 CG DSG A 43 -14.510 -3.276 5.117 1.00 74.41 C HETATM 636 OD1 DSG A 43 -13.435 -3.435 5.685 1.00 52.04 O HETATM 637 ND2 DSG A 43 -15.609 -3.060 5.822 1.00 63.15 N HETATM 0 HD22 DSG A 43 -15.548 -2.918 6.830 1.00 63.15 H new HETATM 0 HD21 DSG A 43 -16.517 -3.036 5.357 1.00 63.15 H new HETATM 0 HB3 DSG A 43 -15.665 -3.672 3.349 1.00 43.14 H new HETATM 0 HB2 DSG A 43 -14.058 -4.369 3.323 1.00 43.14 H new HETATM 0 HA DSG A 43 -13.091 -2.044 3.175 1.00 43.11 H new HETATM 644 N M2S A 44 -14.354 0.125 3.409 1.00 14.35 N HETATM 645 CA M2S A 44 -15.046 1.390 3.706 1.00 25.34 C HETATM 646 CB M2S A 44 -14.980 1.707 5.246 1.00 71.23 C HETATM 647 CG1 M2S A 44 -13.520 1.665 5.736 1.00 64.13 C HETATM 648 CG2 M2S A 44 -15.492 3.129 5.584 1.00 54.43 C HETATM 649 CG M2S A 44 -15.825 0.663 6.027 1.00 44.23 C HETATM 650 SD M2S A 44 -16.489 1.079 7.684 1.00 0.50 S HETATM 651 OE M2S A 44 -14.991 1.157 8.736 1.00 61.11 O HETATM 652 CE M2S A 44 -17.104 -0.541 8.169 1.00 34.35 C HETATM 653 C M2S A 44 -14.435 2.505 2.842 1.00 20.34 C HETATM 654 O M2S A 44 -13.255 2.450 2.497 1.00 52.05 O HETATM 0 HG23 M2S A 44 -14.883 3.868 5.064 1.00 54.43 H new HETATM 0 HG22 M2S A 44 -16.530 3.227 5.267 1.00 54.43 H new HETATM 0 HG21 M2S A 44 -15.424 3.294 6.659 1.00 54.43 H new HETATM 0 HG13 M2S A 44 -13.105 0.673 5.558 1.00 64.13 H new HETATM 0 HG12 M2S A 44 -12.933 2.406 5.194 1.00 64.13 H new HETATM 0 HG11 M2S A 44 -13.488 1.886 6.803 1.00 64.13 H new HETATM 0 HG3 M2S A 44 -16.672 0.394 5.396 1.00 44.23 H new HETATM 0 HG2 M2S A 44 -15.213 -0.232 6.138 1.00 44.23 H new HETATM 0 HE3 M2S A 44 -17.547 -0.479 9.163 1.00 34.35 H new HETATM 0 HE2 M2S A 44 -17.858 -0.873 7.455 1.00 34.35 H new HETATM 0 HE1 M2S A 44 -16.280 -1.254 8.183 1.00 34.35 H new HETATM 0 HA M2S A 44 -16.104 1.311 3.456 1.00 25.34 H new HETATM 668 N DSG A 45 -15.202 3.572 2.611 1.00 64.31 N HETATM 669 CA DSG A 45 -14.791 4.741 1.852 1.00 73.23 C HETATM 670 C DSG A 45 -15.614 4.750 0.569 1.00 1.43 C HETATM 671 O DSG A 45 -16.765 5.190 0.609 1.00 24.21 O HETATM 672 CB DSG A 45 -14.975 5.991 2.731 1.00 51.41 C HETATM 673 CG DSG A 45 -13.980 7.085 2.380 1.00 0.51 C HETATM 674 OD1 DSG A 45 -13.864 7.516 1.235 1.00 31.34 O HETATM 675 ND2 DSG A 45 -13.245 7.562 3.369 1.00 40.32 N HETATM 0 HD22 DSG A 45 -12.562 8.297 3.188 1.00 40.32 H new HETATM 0 HD21 DSG A 45 -13.361 7.195 4.314 1.00 40.32 H new HETATM 0 HB3 DSG A 45 -15.989 6.372 2.612 1.00 51.41 H new HETATM 0 HB2 DSG A 45 -14.858 5.717 3.780 1.00 51.41 H new HETATM 0 HA DSG A 45 -13.738 4.726 1.571 1.00 73.23 H new ATOM 682 N GLN A 46 -15.101 4.232 -0.550 1.00 32.40 N ATOM 683 CA GLN A 46 -15.858 4.172 -1.796 1.00 11.22 C ATOM 684 C GLN A 46 -15.598 2.802 -2.431 1.00 1.02 C ATOM 685 O GLN A 46 -14.450 2.473 -2.719 1.00 23.52 O ATOM 686 CB GLN A 46 -15.491 5.382 -2.674 1.00 1.04 C ATOM 687 CG GLN A 46 -16.360 5.544 -3.930 1.00 62.12 C ATOM 688 CD GLN A 46 -15.668 4.968 -5.160 1.00 15.02 C ATOM 689 OE1 GLN A 46 -14.775 5.581 -5.736 1.00 14.03 O ATOM 690 NE2 GLN A 46 -16.069 3.802 -5.629 1.00 34.33 N ATOM 0 H GLN A 46 -14.159 3.847 -0.615 1.00 32.40 H new ATOM 0 HA GLN A 46 -16.935 4.250 -1.644 1.00 11.22 H new ATOM 0 HB2 GLN A 46 -15.570 6.288 -2.073 1.00 1.04 H new ATOM 0 HB3 GLN A 46 -14.448 5.291 -2.978 1.00 1.04 H new ATOM 0 HG2 GLN A 46 -17.316 5.043 -3.780 1.00 62.12 H new ATOM 0 HG3 GLN A 46 -16.575 6.600 -4.092 1.00 62.12 H new ATOM 0 HE21 GLN A 46 -16.811 3.289 -5.153 1.00 34.33 H new ATOM 0 HE22 GLN A 46 -15.637 3.414 -6.467 1.00 34.33 H new HETATM 699 N 2TL A 47 -16.605 1.936 -2.553 1.00 22.43 N HETATM 700 CA 2TL A 47 -16.438 0.615 -3.162 1.00 44.32 C HETATM 701 CB 2TL A 47 -16.726 0.770 -4.671 1.00 71.23 C HETATM 702 OG1 2TL A 47 -17.840 1.621 -4.928 1.00 11.51 O HETATM 703 CG2 2TL A 47 -16.935 -0.530 -5.436 1.00 24.34 C HETATM 704 C 2TL A 47 -17.262 -0.460 -2.437 1.00 43.11 C HETATM 705 O 2TL A 47 -18.313 -0.156 -1.870 1.00 31.42 O HETATM 0 HG23 2TL A 47 -16.040 -1.147 -5.356 1.00 24.34 H new HETATM 0 HG22 2TL A 47 -17.785 -1.067 -5.015 1.00 24.34 H new HETATM 0 HG21 2TL A 47 -17.130 -0.308 -6.485 1.00 24.34 H new HETATM 0 HG1 2TL A 47 -17.983 1.690 -5.895 1.00 11.51 H new HETATM 0 HB 2TL A 47 -15.805 1.219 -5.042 1.00 71.23 H new HETATM 0 HA 2TL A 47 -15.418 0.246 -3.053 1.00 44.32 H new ATOM 713 N THR A 48 -16.853 -1.734 -2.522 1.00 33.25 N ATOM 714 CA THR A 48 -17.559 -2.842 -1.869 1.00 0.24 C ATOM 715 C THR A 48 -17.154 -2.878 -0.386 1.00 55.13 C ATOM 716 O THR A 48 -16.329 -3.711 0.002 1.00 0.01 O ATOM 717 CB THR A 48 -17.306 -4.173 -2.611 1.00 63.22 C ATOM 718 OG1 THR A 48 -17.670 -4.068 -3.977 1.00 44.32 O ATOM 719 CG2 THR A 48 -18.133 -5.328 -2.033 1.00 42.22 C ATOM 720 OXT THR A 48 -17.586 -2.007 0.356 1.00 13.05 O ATOM 0 H THR A 48 -16.026 -2.023 -3.044 1.00 33.25 H new ATOM 0 HA THR A 48 -18.637 -2.688 -1.915 1.00 0.24 H new ATOM 0 HB THR A 48 -16.242 -4.376 -2.493 1.00 63.22 H new ATOM 0 HG1 THR A 48 -17.500 -4.922 -4.427 1.00 44.32 H new ATOM 0 HG21 THR A 48 -17.920 -6.241 -2.588 1.00 42.22 H new ATOM 0 HG22 THR A 48 -17.874 -5.472 -0.984 1.00 42.22 H new ATOM 0 HG23 THR A 48 -19.194 -5.093 -2.115 1.00 42.22 H new TER 728 THR A 48