USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, 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 27 MND H : 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 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 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 Set 1.1: A 31 DHV OG3 : rot 180:sc= 0.98 USER MOD Set 1.2: A 37 HTN OG : rot 79:sc= 1.17 USER MOD Set 2.1: A 23 DHV OG3 : rot 170:sc= 0.2 USER MOD Set 2.2: A 29 HTN OG : rot 55:sc= 0.293 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc= 0 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -143:sc= -0.11 (180deg=-1.51) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0.0263 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.759 2.484 4.948 1.00 51.24 C HETATM 2 O1 MHE A 0 18.913 2.177 5.270 1.00 41.02 O HETATM 3 C2 MHE A 0 16.726 2.939 5.829 1.00 62.55 C HETATM 4 O2 MHE A 0 15.717 3.565 5.469 1.00 71.12 O HETATM 5 C3 MHE A 0 16.791 2.348 7.232 1.00 43.41 C HETATM 6 C4 MHE A 0 16.717 3.413 8.334 1.00 65.43 C HETATM 7 C5 MHE A 0 17.902 4.398 8.454 1.00 63.25 C HETATM 8 C6 MHE A 0 19.235 3.669 8.671 1.00 21.12 C HETATM 9 C7 MHE A 0 17.611 5.258 9.689 1.00 44.15 C HETATM 10 C8 MHE A 0 18.022 5.343 7.250 1.00 54.35 C HETATM 0 H8B MHE A 0 18.169 4.758 6.342 1.00 54.35 H new HETATM 0 H8A MHE A 0 17.110 5.933 7.158 1.00 54.35 H new HETATM 0 H8 MHE A 0 18.872 6.010 7.394 1.00 54.35 H new HETATM 0 H7B MHE A 0 16.670 5.789 9.549 1.00 44.15 H new HETATM 0 H7A MHE A 0 17.539 4.619 10.569 1.00 44.15 H new HETATM 0 H7 MHE A 0 18.417 5.978 9.829 1.00 44.15 H new HETATM 0 H6B MHE A 0 19.184 3.084 9.589 1.00 21.12 H new HETATM 0 H6A MHE A 0 19.428 3.005 7.828 1.00 21.12 H new HETATM 0 H6 MHE A 0 20.040 4.399 8.750 1.00 21.12 H new HETATM 0 H4A MHE A 0 15.809 3.996 8.178 1.00 65.43 H new HETATM 0 H4 MHE A 0 16.607 2.901 9.290 1.00 65.43 H new HETATM 0 H3A MHE A 0 15.971 1.642 7.361 1.00 43.41 H new HETATM 0 H3 MHE A 0 17.718 1.784 7.340 1.00 43.41 H new ATOM 24 N GLY A 1 17.245 2.381 3.725 1.00 11.11 N ATOM 25 CA GLY A 1 18.017 1.980 2.566 1.00 1.34 C ATOM 26 C GLY A 1 17.399 2.565 1.313 1.00 3.24 C ATOM 27 O GLY A 1 16.301 3.126 1.373 1.00 75.00 O ATOM 0 H3 GLY A 1 17.672 1.978 4.583 1.00 11.11 H new ATOM 0 HA2 GLY A 1 19.047 2.321 2.668 1.00 1.34 H new ATOM 0 HA3 GLY A 1 18.046 0.893 2.495 1.00 1.34 H new HETATM 31 N I2M A 2 18.082 2.403 0.184 1.00 14.11 N HETATM 32 CA I2M A 2 17.636 2.910 -1.097 1.00 72.34 C HETATM 33 CB I2M A 2 18.304 4.283 -1.403 1.00 70.52 C HETATM 34 CG3 I2M A 2 17.954 5.318 -0.316 1.00 2.34 C HETATM 35 CG2 I2M A 2 19.840 4.198 -1.408 1.00 10.10 C HETATM 36 CG1 I2M A 2 17.879 4.823 -2.792 1.00 14.35 C HETATM 37 CD1 I2M A 2 16.374 5.070 -2.940 1.00 21.11 C HETATM 38 C I2M A 2 17.864 1.847 -2.177 1.00 4.12 C HETATM 39 O I2M A 2 18.976 1.338 -2.356 1.00 53.03 O HETATM 0 HG33 I2M A 2 16.873 5.455 -0.278 1.00 2.34 H new HETATM 0 HG32 I2M A 2 18.309 4.963 0.652 1.00 2.34 H new HETATM 0 HG31 I2M A 2 18.432 6.269 -0.552 1.00 2.34 H new HETATM 0 HG23 I2M A 2 20.189 3.864 -0.431 1.00 10.10 H new HETATM 0 HG22 I2M A 2 20.163 3.489 -2.170 1.00 10.10 H new HETATM 0 HG21 I2M A 2 20.258 5.181 -1.626 1.00 10.10 H new HETATM 0 HG13 I2M A 2 18.409 5.756 -2.984 1.00 14.35 H new HETATM 0 HG12 I2M A 2 18.196 4.114 -3.557 1.00 14.35 H new HETATM 0 HD13 I2M A 2 15.835 4.136 -2.783 1.00 21.11 H new HETATM 0 HD12 I2M A 2 16.051 5.804 -2.201 1.00 21.11 H new HETATM 0 HD11 I2M A 2 16.164 5.447 -3.941 1.00 21.11 H new HETATM 0 HA I2M A 2 16.564 3.106 -1.077 1.00 72.34 H new ATOM 53 N GLY A 3 16.846 1.651 -3.008 1.00 35.31 N ATOM 54 CA GLY A 3 16.848 0.711 -4.108 1.00 14.01 C ATOM 55 C GLY A 3 16.112 -0.569 -3.765 1.00 53.02 C ATOM 56 O GLY A 3 15.147 -0.564 -3.001 1.00 55.01 O ATOM 0 H GLY A 3 15.968 2.164 -2.926 1.00 35.31 H new ATOM 0 HA2 GLY A 3 16.385 1.173 -4.980 1.00 14.01 H new ATOM 0 HA3 GLY A 3 17.877 0.475 -4.381 1.00 14.01 H new HETATM 60 N TBG A 4 16.562 -1.683 -4.320 1.00 51.41 N HETATM 61 CA TBG A 4 15.917 -2.959 -4.078 1.00 33.22 C HETATM 62 CB TBG A 4 16.143 -3.879 -5.316 1.00 63.32 C HETATM 63 CG1 TBG A 4 15.704 -3.158 -6.611 1.00 54.31 C HETATM 64 CG2 TBG A 4 17.616 -4.297 -5.504 1.00 14.33 C HETATM 65 CG3 TBG A 4 15.273 -5.140 -5.213 1.00 31.54 C HETATM 66 C TBG A 4 16.477 -3.482 -2.744 1.00 72.12 C HETATM 67 O TBG A 4 17.646 -3.233 -2.428 1.00 52.53 O HETATM 0 HG33 TBG A 4 15.536 -5.691 -4.310 1.00 31.54 H new HETATM 0 HG32 TBG A 4 14.222 -4.854 -5.171 1.00 31.54 H new HETATM 0 HG31 TBG A 4 15.443 -5.771 -6.085 1.00 31.54 H new HETATM 0 HG23 TBG A 4 18.232 -3.408 -5.639 1.00 14.33 H new HETATM 0 HG22 TBG A 4 17.955 -4.843 -4.623 1.00 14.33 H new HETATM 0 HG21 TBG A 4 17.704 -4.936 -6.383 1.00 14.33 H new HETATM 0 HG13 TBG A 4 14.646 -2.905 -6.546 1.00 54.31 H new HETATM 0 HG12 TBG A 4 16.288 -2.246 -6.736 1.00 54.31 H new HETATM 0 HG11 TBG A 4 15.868 -3.814 -7.466 1.00 54.31 H new HETATM 0 HA TBG A 4 14.834 -2.902 -3.971 1.00 33.22 H new HETATM 0 H TBG A 4 17.058 -1.520 -5.196 1.00 51.41 H new HETATM 79 N TDD A 5 15.643 -4.088 -1.895 1.00 45.22 N HETATM 80 CA TDD A 5 16.057 -4.643 -0.610 1.00 13.31 C HETATM 81 CB TDD A 5 16.308 -6.166 -0.758 1.00 13.42 C HETATM 82 CG1 TDD A 5 15.115 -6.932 -1.346 1.00 64.13 C HETATM 83 CG2 TDD A 5 17.508 -6.418 -1.693 1.00 35.41 C HETATM 84 CG3 TDD A 5 16.656 -6.792 0.595 1.00 22.02 C HETATM 85 C TDD A 5 15.098 -4.232 0.524 1.00 11.50 C HETATM 86 O TDD A 5 13.938 -4.660 0.603 1.00 40.14 O HETATM 0 HG33 TDD A 5 17.557 -6.324 0.991 1.00 22.02 H new HETATM 0 HG32 TDD A 5 15.831 -6.638 1.290 1.00 22.02 H new HETATM 0 HG31 TDD A 5 16.828 -7.861 0.468 1.00 22.02 H new HETATM 0 HG23 TDD A 5 17.300 -5.993 -2.675 1.00 35.41 H new HETATM 0 HG22 TDD A 5 18.399 -5.948 -1.276 1.00 35.41 H new HETATM 0 HG21 TDD A 5 17.675 -7.491 -1.790 1.00 35.41 H new HETATM 0 HG13 TDD A 5 14.247 -6.807 -0.698 1.00 64.13 H new HETATM 0 HG12 TDD A 5 14.886 -6.543 -2.338 1.00 64.13 H new HETATM 0 HG11 TDD A 5 15.363 -7.991 -1.420 1.00 64.13 H new HETATM 0 HA TDD A 5 17.010 -4.213 -0.303 1.00 13.31 H new HETATM 98 N TBG A 6 15.657 -3.488 1.478 1.00 32.45 N HETATM 99 CA TBG A 6 14.991 -2.973 2.659 1.00 51.41 C HETATM 100 CB TBG A 6 15.392 -3.761 3.938 1.00 41.33 C HETATM 101 CG1 TBG A 6 14.862 -3.035 5.189 1.00 43.45 C HETATM 102 CG2 TBG A 6 14.747 -5.159 3.913 1.00 12.45 C HETATM 103 CG3 TBG A 6 16.913 -3.988 4.081 1.00 72.41 C HETATM 104 C TBG A 6 15.279 -1.469 2.679 1.00 4.03 C HETATM 105 O TBG A 6 16.430 -1.051 2.846 1.00 15.11 O HETATM 0 HG33 TBG A 6 17.278 -4.555 3.225 1.00 72.41 H new HETATM 0 HG32 TBG A 6 17.422 -3.025 4.122 1.00 72.41 H new HETATM 0 HG31 TBG A 6 17.113 -4.544 4.997 1.00 72.41 H new HETATM 0 HG23 TBG A 6 13.662 -5.059 3.877 1.00 12.45 H new HETATM 0 HG22 TBG A 6 15.090 -5.702 3.033 1.00 12.45 H new HETATM 0 HG21 TBG A 6 15.031 -5.707 4.811 1.00 12.45 H new HETATM 0 HG13 TBG A 6 15.288 -2.033 5.236 1.00 43.45 H new HETATM 0 HG12 TBG A 6 13.776 -2.965 5.136 1.00 43.45 H new HETATM 0 HG11 TBG A 6 15.147 -3.593 6.081 1.00 43.45 H new HETATM 0 HA TBG A 6 13.911 -3.116 2.634 1.00 51.41 H new HETATM 117 N DAL A 7 14.235 -0.662 2.524 1.00 21.33 N HETATM 118 CA DAL A 7 14.293 0.783 2.490 1.00 53.41 C HETATM 119 CB DAL A 7 13.956 1.365 3.864 1.00 20.32 C HETATM 120 C DAL A 7 13.296 1.254 1.442 1.00 52.52 C HETATM 121 O DAL A 7 12.233 0.644 1.299 1.00 21.04 O HETATM 0 HB3 DAL A 7 12.951 1.058 4.153 1.00 20.32 H new HETATM 0 HB2 DAL A 7 14.672 0.999 4.600 1.00 20.32 H new HETATM 0 HB1 DAL A 7 14.004 2.453 3.820 1.00 20.32 H new HETATM 0 HA DAL A 7 15.297 1.122 2.235 1.00 53.41 H new HETATM 127 N TBG A 8 13.538 2.421 0.846 1.00 14.00 N HETATM 128 CA TBG A 8 12.653 2.954 -0.173 1.00 22.31 C HETATM 129 CB TBG A 8 12.621 4.508 -0.119 1.00 2.40 C HETATM 130 CG1 TBG A 8 12.467 5.001 1.336 1.00 73.23 C HETATM 131 CG2 TBG A 8 13.891 5.178 -0.651 1.00 33.15 C HETATM 132 CG3 TBG A 8 11.444 5.033 -0.958 1.00 63.41 C HETATM 133 C TBG A 8 13.117 2.316 -1.491 1.00 51.32 C HETATM 134 O TBG A 8 14.328 2.239 -1.735 1.00 31.53 O HETATM 0 HG33 TBG A 8 11.562 4.710 -1.992 1.00 63.41 H new HETATM 0 HG32 TBG A 8 10.509 4.639 -0.560 1.00 63.41 H new HETATM 0 HG31 TBG A 8 11.425 6.122 -0.917 1.00 63.41 H new HETATM 0 HG23 TBG A 8 14.748 4.854 -0.060 1.00 33.15 H new HETATM 0 HG22 TBG A 8 14.042 4.897 -1.693 1.00 33.15 H new HETATM 0 HG21 TBG A 8 13.789 6.261 -0.579 1.00 33.15 H new HETATM 0 HG13 TBG A 8 11.537 4.615 1.754 1.00 73.23 H new HETATM 0 HG12 TBG A 8 13.308 4.646 1.932 1.00 73.23 H new HETATM 0 HG11 TBG A 8 12.447 6.091 1.351 1.00 73.23 H new HETATM 0 HA TBG A 8 11.603 2.699 -0.030 1.00 22.31 H new HETATM 0 H TBG A 8 14.034 3.055 1.473 1.00 14.00 H new HETATM 146 N TDD A 9 12.194 1.881 -2.350 1.00 3.05 N HETATM 147 CA TDD A 9 12.500 1.267 -3.637 1.00 62.02 C HETATM 148 CB TDD A 9 12.463 2.324 -4.780 1.00 74.35 C HETATM 149 CG1 TDD A 9 11.144 3.111 -4.848 1.00 34.50 C HETATM 150 CG2 TDD A 9 13.579 3.371 -4.595 1.00 21.13 C HETATM 151 CG3 TDD A 9 12.734 1.648 -6.133 1.00 51.04 C HETATM 152 C TDD A 9 11.620 0.020 -3.835 1.00 15.24 C HETATM 153 O TDD A 9 10.458 0.138 -4.229 1.00 50.22 O HETATM 0 HG33 TDD A 9 13.717 1.176 -6.114 1.00 51.04 H new HETATM 0 HG32 TDD A 9 11.972 0.892 -6.321 1.00 51.04 H new HETATM 0 HG31 TDD A 9 12.706 2.396 -6.925 1.00 51.04 H new HETATM 0 HG23 TDD A 9 13.445 3.881 -3.641 1.00 21.13 H new HETATM 0 HG22 TDD A 9 14.549 2.875 -4.608 1.00 21.13 H new HETATM 0 HG21 TDD A 9 13.533 4.099 -5.405 1.00 21.13 H new HETATM 0 HG13 TDD A 9 10.317 2.421 -5.016 1.00 34.50 H new HETATM 0 HG12 TDD A 9 10.988 3.642 -3.909 1.00 34.50 H new HETATM 0 HG11 TDD A 9 11.190 3.829 -5.667 1.00 34.50 H new HETATM 0 HA TDD A 9 13.525 0.898 -3.662 1.00 62.02 H new ATOM 165 N ALA A 10 12.186 -1.182 -3.678 1.00 53.05 N ATOM 166 CA ALA A 10 11.429 -2.418 -3.849 1.00 30.12 C ATOM 167 C ALA A 10 11.885 -3.512 -2.890 1.00 51.11 C ATOM 168 O ALA A 10 13.015 -4.004 -2.960 1.00 73.15 O ATOM 169 CB ALA A 10 11.512 -2.922 -5.287 1.00 12.31 C ATOM 0 H ALA A 10 13.166 -1.321 -3.433 1.00 53.05 H new ATOM 0 HA ALA A 10 10.391 -2.179 -3.616 1.00 30.12 H new ATOM 0 HB1 ALA A 10 10.938 -3.844 -5.383 1.00 12.31 H new ATOM 0 HB2 ALA A 10 11.104 -2.169 -5.961 1.00 12.31 H new ATOM 0 HB3 ALA A 10 12.553 -3.114 -5.546 1.00 12.31 H new ATOM 175 N GLY A 11 10.923 -4.073 -2.176 1.00 52.20 N ATOM 176 CA GLY A 11 11.099 -5.123 -1.194 1.00 71.22 C ATOM 177 C GLY A 11 10.278 -4.746 0.027 1.00 31.32 C ATOM 178 O GLY A 11 9.071 -4.996 0.026 1.00 73.21 O ATOM 0 H GLY A 11 9.948 -3.791 -2.273 1.00 52.20 H new ATOM 0 HA2 GLY A 11 10.772 -6.082 -1.595 1.00 71.22 H new ATOM 0 HA3 GLY A 11 12.151 -5.230 -0.931 1.00 71.22 H new ATOM 182 N ALA A 12 10.908 -4.169 1.057 1.00 73.24 N ATOM 183 CA ALA A 12 10.192 -3.769 2.267 1.00 43.31 C ATOM 184 C ALA A 12 10.654 -2.403 2.770 1.00 4.51 C ATOM 185 O ALA A 12 11.855 -2.164 2.875 1.00 32.53 O ATOM 186 CB ALA A 12 10.378 -4.831 3.355 1.00 2.54 C ATOM 0 H ALA A 12 11.908 -3.971 1.074 1.00 73.24 H new ATOM 0 HA ALA A 12 9.133 -3.685 2.021 1.00 43.31 H new ATOM 0 HB1 ALA A 12 9.842 -4.528 4.255 1.00 2.54 H new ATOM 0 HB2 ALA A 12 9.986 -5.785 3.003 1.00 2.54 H new ATOM 0 HB3 ALA A 12 11.439 -4.937 3.583 1.00 2.54 H new HETATM 192 N TDD A 13 9.730 -1.609 3.310 1.00 0.22 N HETATM 193 CA TDD A 13 9.979 -0.276 3.859 1.00 21.15 C HETATM 194 CB TDD A 13 10.002 -0.304 5.420 1.00 55.03 C HETATM 195 CG1 TDD A 13 11.231 -1.109 5.893 1.00 10.54 C HETATM 196 CG2 TDD A 13 10.167 1.110 6.009 1.00 13.52 C HETATM 197 CG3 TDD A 13 8.761 -0.973 6.051 1.00 75.55 C HETATM 198 C TDD A 13 8.982 0.659 3.164 1.00 13.22 C HETATM 199 O TDD A 13 7.948 1.052 3.714 1.00 61.25 O HETATM 0 HG33 TDD A 13 7.864 -0.432 5.751 1.00 75.55 H new HETATM 0 HG32 TDD A 13 8.692 -2.006 5.711 1.00 75.55 H new HETATM 0 HG31 TDD A 13 8.850 -0.954 7.137 1.00 75.55 H new HETATM 0 HG23 TDD A 13 11.104 1.543 5.659 1.00 13.52 H new HETATM 0 HG22 TDD A 13 9.335 1.737 5.688 1.00 13.52 H new HETATM 0 HG21 TDD A 13 10.179 1.052 7.097 1.00 13.52 H new HETATM 0 HG13 TDD A 13 11.169 -2.127 5.509 1.00 10.54 H new HETATM 0 HG12 TDD A 13 12.140 -0.636 5.522 1.00 10.54 H new HETATM 0 HG11 TDD A 13 11.253 -1.133 6.983 1.00 10.54 H new HETATM 0 HA TDD A 13 10.973 0.118 3.648 1.00 21.15 H new ATOM 211 N ALA A 14 9.366 1.121 1.979 1.00 71.25 N ATOM 212 CA ALA A 14 8.555 1.978 1.140 1.00 63.22 C ATOM 213 C ALA A 14 8.846 1.632 -0.318 1.00 43.12 C ATOM 214 O ALA A 14 9.936 1.161 -0.641 1.00 1.51 O ATOM 215 CB ALA A 14 8.792 3.453 1.462 1.00 13.41 C ATOM 0 H ALA A 14 10.274 0.901 1.570 1.00 71.25 H new ATOM 0 HA ALA A 14 7.496 1.807 1.333 1.00 63.22 H new ATOM 0 HB1 ALA A 14 8.169 4.071 0.816 1.00 13.41 H new ATOM 0 HB2 ALA A 14 8.535 3.644 2.504 1.00 13.41 H new ATOM 0 HB3 ALA A 14 9.841 3.698 1.296 1.00 13.41 H new HETATM 221 N MND A 15 7.951 1.998 -1.225 1.00 2.25 N HETATM 222 CA MND A 15 8.072 1.738 -2.653 1.00 33.23 C HETATM 223 CB MND A 15 7.883 2.991 -3.533 1.00 33.00 C HETATM 224 CG MND A 15 6.804 3.998 -3.132 1.00 71.51 C HETATM 225 OD1 MND A 15 6.368 4.041 -1.989 1.00 11.04 O HETATM 226 ND2 MND A 15 6.807 5.143 -3.819 1.00 54.44 N HETATM 227 CE2 MND A 15 6.017 6.317 -3.460 1.00 74.34 C HETATM 228 C MND A 15 7.106 0.625 -3.010 1.00 11.01 C HETATM 229 O MND A 15 5.910 0.744 -2.744 1.00 50.42 O HETATM 0 HE23 MND A 15 4.958 6.059 -3.466 1.00 74.34 H new HETATM 0 HE22 MND A 15 6.302 6.657 -2.464 1.00 74.34 H new HETATM 0 HE21 MND A 15 6.201 7.113 -4.181 1.00 74.34 H new HETATM 0 HD2 MND A 15 7.399 5.201 -4.648 1.00 54.44 H new HETATM 0 HB3 MND A 15 8.835 3.520 -3.569 1.00 33.00 H new HETATM 0 HB2 MND A 15 7.666 2.656 -4.547 1.00 33.00 H new HETATM 0 HA MND A 15 9.095 1.426 -2.865 1.00 33.23 H new HETATM 238 N HVA A 16 7.610 -0.523 -3.461 1.00 14.31 N HETATM 239 CA HVA A 16 6.765 -1.651 -3.846 1.00 54.01 C HETATM 240 CB HVA A 16 6.823 -1.791 -5.387 1.00 70.22 C HETATM 241 CG1 HVA A 16 5.910 -2.902 -5.921 1.00 54.21 C HETATM 242 CG2 HVA A 16 6.403 -0.465 -6.055 1.00 30.31 C HETATM 243 OG3 HVA A 16 8.146 -2.075 -5.784 1.00 52.30 O HETATM 244 C HVA A 16 7.141 -2.899 -3.029 1.00 12.43 C HETATM 245 O HVA A 16 8.302 -3.063 -2.646 1.00 51.13 O HETATM 0 HOG3 HVA A 16 8.183 -2.165 -6.759 1.00 52.30 H new HETATM 0 HG23 HVA A 16 5.385 -0.214 -5.757 1.00 30.31 H new HETATM 0 HG22 HVA A 16 7.080 0.330 -5.742 1.00 30.31 H new HETATM 0 HG21 HVA A 16 6.447 -0.574 -7.139 1.00 30.31 H new HETATM 0 HG13 HVA A 16 6.209 -3.857 -5.490 1.00 54.21 H new HETATM 0 HG12 HVA A 16 4.877 -2.688 -5.646 1.00 54.21 H new HETATM 0 HG11 HVA A 16 5.994 -2.952 -7.007 1.00 54.21 H new HETATM 0 HA HVA A 16 5.715 -1.493 -3.601 1.00 54.01 H new ATOM 255 N GLY A 17 6.198 -3.822 -2.827 1.00 60.13 N ATOM 256 CA GLY A 17 6.378 -5.061 -2.081 1.00 32.54 C ATOM 257 C GLY A 17 5.632 -4.945 -0.762 1.00 72.23 C ATOM 258 O GLY A 17 4.505 -5.437 -0.633 1.00 24.42 O ATOM 0 H GLY A 17 5.252 -3.719 -3.195 1.00 60.13 H new ATOM 0 HA2 GLY A 17 6.001 -5.907 -2.656 1.00 32.54 H new ATOM 0 HA3 GLY A 17 7.437 -5.244 -1.902 1.00 32.54 H new ATOM 262 N ALA A 18 6.254 -4.326 0.234 1.00 1.32 N ATOM 263 CA ALA A 18 5.661 -4.108 1.544 1.00 33.11 C ATOM 264 C ALA A 18 6.099 -2.755 2.091 1.00 4.30 C ATOM 265 O ALA A 18 7.231 -2.312 1.876 1.00 51.22 O ATOM 266 CB ALA A 18 6.039 -5.230 2.509 1.00 24.12 C ATOM 0 H ALA A 18 7.201 -3.956 0.151 1.00 1.32 H new ATOM 0 HA ALA A 18 4.576 -4.112 1.440 1.00 33.11 H new ATOM 0 HB1 ALA A 18 5.583 -5.043 3.481 1.00 24.12 H new ATOM 0 HB2 ALA A 18 5.681 -6.182 2.118 1.00 24.12 H new ATOM 0 HB3 ALA A 18 7.123 -5.267 2.618 1.00 24.12 H new ATOM 272 N GLY A 19 5.275 -2.213 2.981 1.00 44.23 N ATOM 273 CA GLY A 19 5.484 -0.935 3.615 1.00 0.24 C ATOM 274 C GLY A 19 4.567 0.098 2.973 1.00 42.42 C ATOM 275 O GLY A 19 3.450 -0.242 2.565 1.00 24.11 O ATOM 0 H GLY A 19 4.417 -2.674 3.285 1.00 44.23 H new ATOM 0 HA2 GLY A 19 5.279 -1.007 4.683 1.00 0.24 H new ATOM 0 HA3 GLY A 19 6.525 -0.630 3.511 1.00 0.24 H new HETATM 279 N TBG A 20 4.960 1.367 2.980 1.00 41.54 N HETATM 280 CA TBG A 20 4.140 2.429 2.401 1.00 2.42 C HETATM 281 CB TBG A 20 4.237 3.714 3.261 1.00 63.02 C HETATM 282 CG1 TBG A 20 5.681 4.205 3.469 1.00 50.14 C HETATM 283 CG2 TBG A 20 3.362 4.825 2.657 1.00 64.23 C HETATM 284 CG3 TBG A 20 3.652 3.421 4.658 1.00 72.40 C HETATM 285 C TBG A 20 4.471 2.571 0.906 1.00 14.12 C HETATM 286 O TBG A 20 5.618 2.826 0.552 1.00 42.02 O HETATM 0 HG33 TBG A 20 2.609 3.120 4.560 1.00 72.40 H new HETATM 0 HG32 TBG A 20 4.219 2.618 5.129 1.00 72.40 H new HETATM 0 HG31 TBG A 20 3.714 4.318 5.274 1.00 72.40 H new HETATM 0 HG23 TBG A 20 3.702 5.047 1.645 1.00 64.23 H new HETATM 0 HG22 TBG A 20 2.324 4.494 2.626 1.00 64.23 H new HETATM 0 HG21 TBG A 20 3.439 5.723 3.271 1.00 64.23 H new HETATM 0 HG13 TBG A 20 6.260 3.431 3.973 1.00 50.14 H new HETATM 0 HG12 TBG A 20 6.133 4.425 2.502 1.00 50.14 H new HETATM 0 HG11 TBG A 20 5.674 5.108 4.080 1.00 50.14 H new HETATM 0 HA TBG A 20 3.079 2.182 2.427 1.00 2.42 H new HETATM 0 H TBG A 20 5.489 1.540 3.835 1.00 41.54 H new HETATM 298 N MND A 21 3.472 2.436 0.033 1.00 4.23 N HETATM 299 CA MND A 21 3.575 2.520 -1.423 1.00 41.51 C HETATM 300 CB MND A 21 3.173 3.902 -1.951 1.00 12.30 C HETATM 301 CG MND A 21 3.136 3.914 -3.486 1.00 63.32 C HETATM 302 OD1 MND A 21 4.080 3.476 -4.144 1.00 73.42 O HETATM 303 ND2 MND A 21 2.025 4.346 -4.087 1.00 60.51 N HETATM 304 CE2 MND A 21 1.831 4.524 -5.519 1.00 50.53 C HETATM 305 C MND A 21 2.630 1.489 -2.020 1.00 43.35 C HETATM 306 O MND A 21 1.455 1.493 -1.663 1.00 13.01 O HETATM 0 HE23 MND A 21 2.554 5.247 -5.897 1.00 50.53 H new HETATM 0 HE22 MND A 21 1.972 3.570 -6.027 1.00 50.53 H new HETATM 0 HE21 MND A 21 0.821 4.889 -5.707 1.00 50.53 H new HETATM 0 HD2 MND A 21 1.235 4.574 -3.484 1.00 60.51 H new HETATM 0 HB3 MND A 21 2.194 4.175 -1.558 1.00 12.30 H new HETATM 0 HB2 MND A 21 3.880 4.651 -1.595 1.00 12.30 H new HETATM 0 HA MND A 21 4.612 2.339 -1.704 1.00 41.51 H new HETATM 315 N LMQ A 22 3.089 0.534 -2.826 1.00 3.24 N HETATM 316 CA LMQ A 22 2.199 -0.462 -3.422 1.00 3.12 C HETATM 317 CB LMQ A 22 2.146 -0.354 -4.960 1.00 3.23 C HETATM 318 CB2 LMQ A 22 1.110 -1.333 -5.556 1.00 75.13 C HETATM 319 CG LMQ A 22 1.918 1.098 -5.431 1.00 50.13 C HETATM 320 CD LMQ A 22 1.757 1.309 -6.930 1.00 2.02 C HETATM 321 OE1 LMQ A 22 0.806 1.948 -7.378 1.00 44.05 O HETATM 322 NE2 LMQ A 22 2.584 0.709 -7.766 1.00 73.24 N HETATM 323 C LMQ A 22 2.573 -1.862 -2.942 1.00 31.43 C HETATM 324 O LMQ A 22 3.657 -2.364 -3.231 1.00 63.23 O HETATM 0 HE22 LMQ A 22 2.481 0.846 -8.771 1.00 73.24 H new HETATM 0 HE21 LMQ A 22 3.326 0.108 -7.406 1.00 73.24 H new HETATM 0 HB23 LMQ A 22 1.380 -2.355 -5.289 1.00 75.13 H new HETATM 0 HB22 LMQ A 22 0.121 -1.103 -5.158 1.00 75.13 H new HETATM 0 HB21 LMQ A 22 1.097 -1.232 -6.641 1.00 75.13 H new HETATM 0 HG3 LMQ A 22 1.026 1.481 -4.935 1.00 50.13 H new HETATM 0 HG2 LMQ A 22 2.758 1.703 -5.090 1.00 50.13 H new HETATM 0 HB3 LMQ A 22 3.123 -0.650 -5.342 1.00 3.23 H new HETATM 0 HA LMQ A 22 1.184 -0.256 -3.081 1.00 3.12 H new HETATM 335 N DHV A 23 1.651 -2.500 -2.229 1.00 60.21 N HETATM 336 CA DHV A 23 1.761 -3.842 -1.699 1.00 60.21 C HETATM 337 CB DHV A 23 1.109 -4.821 -2.726 1.00 45.44 C HETATM 338 CG1 DHV A 23 2.106 -5.191 -3.836 1.00 41.43 C HETATM 339 CG2 DHV A 23 0.621 -6.136 -2.100 1.00 33.23 C HETATM 340 OG3 DHV A 23 -0.003 -4.219 -3.372 1.00 45.13 O HETATM 341 C DHV A 23 1.116 -3.883 -0.306 1.00 10.13 C HETATM 342 O DHV A 23 0.004 -3.378 -0.106 1.00 73.13 O HETATM 0 HOG3 DHV A 23 -0.293 -4.784 -4.118 1.00 45.13 H new HETATM 0 HG23 DHV A 23 1.463 -6.657 -1.645 1.00 33.23 H new HETATM 0 HG22 DHV A 23 -0.127 -5.920 -1.337 1.00 33.23 H new HETATM 0 HG21 DHV A 23 0.180 -6.765 -2.873 1.00 33.23 H new HETATM 0 HG13 DHV A 23 2.418 -4.288 -4.361 1.00 41.43 H new HETATM 0 HG12 DHV A 23 2.978 -5.674 -3.395 1.00 41.43 H new HETATM 0 HG11 DHV A 23 1.630 -5.874 -4.540 1.00 41.43 H new HETATM 0 HA DHV A 23 2.797 -4.153 -1.566 1.00 60.21 H new ATOM 352 N ALA A 24 1.822 -4.478 0.660 1.00 4.02 N ATOM 353 CA ALA A 24 1.342 -4.640 2.024 1.00 3.33 C ATOM 354 C ALA A 24 1.873 -3.634 3.036 1.00 71.05 C ATOM 355 O ALA A 24 3.010 -3.757 3.499 1.00 74.22 O ATOM 356 CB ALA A 24 1.614 -6.076 2.480 1.00 73.52 C ATOM 0 H ALA A 24 2.754 -4.864 0.509 1.00 4.02 H new ATOM 0 HA ALA A 24 0.272 -4.433 1.993 1.00 3.33 H new ATOM 0 HB1 ALA A 24 1.258 -6.207 3.502 1.00 73.52 H new ATOM 0 HB2 ALA A 24 1.093 -6.772 1.822 1.00 73.52 H new ATOM 0 HB3 ALA A 24 2.685 -6.273 2.441 1.00 73.52 H new ATOM 362 N GLY A 25 1.003 -2.728 3.481 1.00 63.11 N ATOM 363 CA GLY A 25 1.298 -1.704 4.471 1.00 23.22 C ATOM 364 C GLY A 25 0.263 -0.606 4.331 1.00 15.44 C ATOM 365 O GLY A 25 -0.791 -0.675 4.964 1.00 5.24 O ATOM 0 H GLY A 25 0.040 -2.689 3.147 1.00 63.11 H new ATOM 0 HA2 GLY A 25 1.272 -2.126 5.476 1.00 23.22 H new ATOM 0 HA3 GLY A 25 2.301 -1.304 4.319 1.00 23.22 H new ATOM 369 N GLY A 26 0.568 0.416 3.541 1.00 50.21 N ATOM 370 CA GLY A 26 -0.321 1.539 3.264 1.00 32.41 C ATOM 371 C GLY A 26 -0.071 1.979 1.833 1.00 55.41 C ATOM 372 O GLY A 26 1.046 1.795 1.349 1.00 74.20 O ATOM 0 H GLY A 26 1.465 0.489 3.062 1.00 50.21 H new ATOM 0 HA2 GLY A 26 -1.362 1.245 3.398 1.00 32.41 H new ATOM 0 HA3 GLY A 26 -0.129 2.359 3.956 1.00 32.41 H new HETATM 376 N MND A 27 -1.022 2.644 1.187 1.00 24.20 N HETATM 377 CA MND A 27 -0.884 3.121 -0.188 1.00 54.40 C HETATM 378 CB MND A 27 -1.249 4.611 -0.241 1.00 60.34 C HETATM 379 CG MND A 27 -1.108 5.139 -1.664 1.00 3.04 C HETATM 380 OD1 MND A 27 -0.009 5.104 -2.217 1.00 35.12 O HETATM 381 ND2 MND A 27 -2.169 5.685 -2.253 1.00 54.31 N HETATM 382 CE2 MND A 27 -2.163 6.218 -3.602 1.00 3.54 C HETATM 383 C MND A 27 -1.805 2.291 -1.079 1.00 43.33 C HETATM 384 O MND A 27 -3.009 2.440 -0.913 1.00 72.44 O HETATM 0 HE23 MND A 27 -1.431 7.023 -3.672 1.00 3.54 H new HETATM 0 HE22 MND A 27 -1.901 5.427 -4.305 1.00 3.54 H new HETATM 0 HE21 MND A 27 -3.152 6.606 -3.844 1.00 3.54 H new HETATM 0 HD2 MND A 27 -3.040 5.732 -1.724 1.00 54.31 H new HETATM 0 HB3 MND A 27 -2.272 4.755 0.108 1.00 60.34 H new HETATM 0 HB2 MND A 27 -0.601 5.175 0.430 1.00 60.34 H new HETATM 0 HA MND A 27 0.141 3.011 -0.541 1.00 54.40 H new ATOM 393 N ILE A 28 -1.324 1.349 -1.911 1.00 24.41 N ATOM 394 CA ILE A 28 -2.212 0.546 -2.759 1.00 51.54 C ATOM 395 C ILE A 28 -1.941 -0.948 -2.546 1.00 22.43 C ATOM 396 O ILE A 28 -0.798 -1.380 -2.670 1.00 61.52 O ATOM 397 CB ILE A 28 -2.095 0.986 -4.239 1.00 24.20 C ATOM 398 CG1 ILE A 28 -2.229 2.525 -4.373 1.00 54.43 C ATOM 399 CG2 ILE A 28 -3.138 0.212 -5.068 1.00 23.35 C ATOM 400 CD1 ILE A 28 -2.475 3.046 -5.791 1.00 51.22 C ATOM 0 H ILE A 28 -0.333 1.129 -2.011 1.00 24.41 H new ATOM 0 HA ILE A 28 -3.249 0.719 -2.470 1.00 51.54 H new ATOM 0 HB ILE A 28 -1.107 0.743 -4.629 1.00 24.20 H new ATOM 0 HG12 ILE A 28 -3.049 2.857 -3.736 1.00 54.43 H new ATOM 0 HG13 ILE A 28 -1.319 2.986 -3.988 1.00 54.43 H new ATOM 0 HG21 ILE A 28 -3.067 0.512 -6.114 1.00 23.35 H new ATOM 0 HG22 ILE A 28 -2.948 -0.858 -4.984 1.00 23.35 H new ATOM 0 HG23 ILE A 28 -4.137 0.434 -4.694 1.00 23.35 H new ATOM 0 HD11 ILE A 28 -2.553 4.133 -5.771 1.00 51.22 H new ATOM 0 HD12 ILE A 28 -1.646 2.754 -6.435 1.00 51.22 H new ATOM 0 HD13 ILE A 28 -3.402 2.623 -6.178 1.00 51.22 H new HETATM 412 O HTN A 29 -4.809 -4.036 -0.939 1.00 44.22 O HETATM 413 C HTN A 29 -3.659 -3.607 -0.800 1.00 3.24 C HETATM 414 CE HTN A 29 -3.617 -7.621 -2.147 1.00 65.11 C HETATM 415 N HTN A 29 -2.970 -1.747 -2.255 1.00 13.15 N HETATM 416 CA HTN A 29 -2.868 -3.195 -2.039 1.00 53.40 C HETATM 417 CB HTN A 29 -3.382 -3.936 -3.291 1.00 22.25 C HETATM 418 OG HTN A 29 -2.712 -3.472 -4.451 1.00 20.24 O HETATM 419 CG HTN A 29 -3.162 -5.460 -3.219 1.00 64.12 C HETATM 420 OD1 HTN A 29 -2.432 -6.004 -4.054 1.00 24.22 O HETATM 421 ND2 HTN A 29 -3.907 -6.213 -2.411 1.00 42.35 N HETATM 0 HD22 HTN A 29 -4.715 -5.788 -1.957 1.00 42.35 H new HETATM 0 HOG HTN A 29 -1.744 -3.564 -4.329 1.00 20.24 H new HETATM 0 HE3 HTN A 29 -3.648 -8.180 -3.082 1.00 65.11 H new HETATM 0 HE2 HTN A 29 -2.626 -7.711 -1.703 1.00 65.11 H new HETATM 0 HE1 HTN A 29 -4.361 -8.023 -1.459 1.00 65.11 H new HETATM 0 HB3 HTN A 29 -4.452 -3.732 -3.336 1.00 22.25 H new HETATM 0 HA HTN A 29 -1.825 -3.463 -1.872 1.00 53.40 H new HETATM 0 H HTN A 29 -3.517 -1.173 -1.613 1.00 13.15 H new HETATM 430 N TBG A 30 -3.031 -3.625 0.377 1.00 43.31 N HETATM 431 CA TBG A 30 -3.689 -3.983 1.634 1.00 30.40 C HETATM 432 CB TBG A 30 -3.394 -5.450 2.089 1.00 40.44 C HETATM 433 CG1 TBG A 30 -1.937 -5.728 2.477 1.00 22.34 C HETATM 434 CG2 TBG A 30 -4.273 -5.792 3.304 1.00 4.14 C HETATM 435 CG3 TBG A 30 -3.667 -6.473 0.970 1.00 33.01 C HETATM 436 C TBG A 30 -3.324 -2.912 2.669 1.00 12.25 C HETATM 437 O TBG A 30 -2.132 -2.606 2.835 1.00 62.45 O HETATM 0 HG33 TBG A 30 -4.714 -6.416 0.672 1.00 33.01 H new HETATM 0 HG32 TBG A 30 -3.033 -6.251 0.112 1.00 33.01 H new HETATM 0 HG31 TBG A 30 -3.448 -7.477 1.333 1.00 33.01 H new HETATM 0 HG23 TBG A 30 -4.049 -5.105 4.120 1.00 4.14 H new HETATM 0 HG22 TBG A 30 -5.324 -5.700 3.030 1.00 4.14 H new HETATM 0 HG21 TBG A 30 -4.070 -6.814 3.624 1.00 4.14 H new HETATM 0 HG13 TBG A 30 -1.289 -5.530 1.623 1.00 22.34 H new HETATM 0 HG12 TBG A 30 -1.652 -5.081 3.307 1.00 22.34 H new HETATM 0 HG11 TBG A 30 -1.833 -6.771 2.778 1.00 22.34 H new HETATM 0 HA TBG A 30 -4.771 -3.989 1.502 1.00 30.40 H new HETATM 449 N DHV A 31 -4.329 -2.315 3.317 1.00 34.25 N HETATM 450 CA DHV A 31 -4.160 -1.292 4.346 1.00 65.21 C HETATM 451 CB DHV A 31 -4.442 -1.928 5.741 1.00 52.23 C HETATM 452 CG1 DHV A 31 -3.289 -2.847 6.163 1.00 32.24 C HETATM 453 CG2 DHV A 31 -4.607 -0.900 6.864 1.00 75.21 C HETATM 454 OG3 DHV A 31 -5.602 -2.739 5.729 1.00 1.02 O HETATM 455 C DHV A 31 -4.990 -0.035 4.030 1.00 5.14 C HETATM 456 O DHV A 31 -6.110 -0.100 3.511 1.00 15.24 O HETATM 0 HOG3 DHV A 31 -5.744 -3.120 6.621 1.00 1.02 H new HETATM 0 HG23 DHV A 31 -3.695 -0.311 6.955 1.00 75.21 H new HETATM 0 HG22 DHV A 31 -5.443 -0.240 6.633 1.00 75.21 H new HETATM 0 HG21 DHV A 31 -4.801 -1.416 7.804 1.00 75.21 H new HETATM 0 HG13 DHV A 31 -3.173 -3.645 5.430 1.00 32.24 H new HETATM 0 HG12 DHV A 31 -2.366 -2.270 6.220 1.00 32.24 H new HETATM 0 HG11 DHV A 31 -3.507 -3.280 7.139 1.00 32.24 H new HETATM 0 HA DHV A 31 -3.131 -0.933 4.364 1.00 65.21 H new ATOM 466 N GLY A 32 -4.490 1.112 4.500 1.00 2.20 N ATOM 467 CA GLY A 32 -5.108 2.409 4.327 1.00 32.34 C ATOM 468 C GLY A 32 -4.646 3.037 3.022 1.00 24.15 C ATOM 469 O GLY A 32 -3.448 3.282 2.830 1.00 13.51 O ATOM 0 H GLY A 32 -3.617 1.153 5.026 1.00 2.20 H new ATOM 0 HA2 GLY A 32 -6.193 2.306 4.326 1.00 32.34 H new ATOM 0 HA3 GLY A 32 -4.850 3.058 5.164 1.00 32.34 H new HETATM 473 N MND A 33 -5.609 3.362 2.170 1.00 53.21 N HETATM 474 CA MND A 33 -5.433 3.989 0.877 1.00 4.42 C HETATM 475 CB MND A 33 -5.829 5.459 1.000 1.00 22.11 C HETATM 476 CG MND A 33 -5.513 6.200 -0.288 1.00 23.35 C HETATM 477 OD1 MND A 33 -4.344 6.485 -0.540 1.00 20.40 O HETATM 478 ND2 MND A 33 -6.528 6.613 -1.049 1.00 14.40 N HETATM 479 CE2 MND A 33 -6.372 7.361 -2.288 1.00 10.33 C HETATM 480 C MND A 33 -6.314 3.288 -0.141 1.00 55.41 C HETATM 481 O MND A 33 -7.528 3.487 -0.147 1.00 45.43 O HETATM 0 HE23 MND A 33 -5.854 8.298 -2.084 1.00 10.33 H new HETATM 0 HE22 MND A 33 -5.791 6.772 -2.998 1.00 10.33 H new HETATM 0 HE21 MND A 33 -7.354 7.573 -2.711 1.00 10.33 H new HETATM 0 HD2 MND A 33 -7.475 6.390 -0.743 1.00 14.40 H new HETATM 0 HB3 MND A 33 -6.893 5.539 1.222 1.00 22.11 H new HETATM 0 HB2 MND A 33 -5.295 5.918 1.832 1.00 22.11 H new HETATM 0 HA MND A 33 -4.396 3.916 0.550 1.00 4.42 H new ATOM 490 N ILE A 34 -5.751 2.409 -0.957 1.00 70.42 N ATOM 491 CA ILE A 34 -6.492 1.678 -1.968 1.00 44.12 C ATOM 492 C ILE A 34 -6.233 0.191 -1.813 1.00 52.22 C ATOM 493 O ILE A 34 -5.172 -0.243 -1.361 1.00 23.22 O ATOM 494 CB ILE A 34 -6.197 2.249 -3.382 1.00 13.52 C ATOM 495 CG1 ILE A 34 -6.692 3.719 -3.421 1.00 4.40 C ATOM 496 CG2 ILE A 34 -6.758 1.396 -4.548 1.00 34.45 C ATOM 497 CD1 ILE A 34 -7.253 4.202 -4.756 1.00 61.33 C ATOM 0 H ILE A 34 -4.757 2.183 -0.934 1.00 70.42 H new ATOM 0 HA ILE A 34 -7.565 1.812 -1.831 1.00 44.12 H new ATOM 0 HB ILE A 34 -5.120 2.213 -3.546 1.00 13.52 H new ATOM 0 HG12 ILE A 34 -7.463 3.842 -2.660 1.00 4.40 H new ATOM 0 HG13 ILE A 34 -5.862 4.368 -3.142 1.00 4.40 H new ATOM 0 HG21 ILE A 34 -6.506 1.868 -5.498 1.00 34.45 H new ATOM 0 HG22 ILE A 34 -6.321 0.398 -4.512 1.00 34.45 H new ATOM 0 HG23 ILE A 34 -7.842 1.322 -4.456 1.00 34.45 H new ATOM 0 HD11 ILE A 34 -7.567 5.242 -4.664 1.00 61.33 H new ATOM 0 HD12 ILE A 34 -6.484 4.122 -5.524 1.00 61.33 H new ATOM 0 HD13 ILE A 34 -8.109 3.588 -5.034 1.00 61.33 H new HETATM 509 N MND A 35 -7.173 -0.582 -2.333 1.00 0.23 N HETATM 510 CA MND A 35 -7.172 -2.030 -2.342 1.00 24.23 C HETATM 511 CB MND A 35 -7.628 -2.469 -3.733 1.00 31.45 C HETATM 512 CG MND A 35 -7.792 -3.976 -3.804 1.00 73.41 C HETATM 513 OD1 MND A 35 -6.817 -4.720 -3.724 1.00 44.33 O HETATM 514 ND2 MND A 35 -9.030 -4.468 -3.859 1.00 21.01 N HETATM 515 CE2 MND A 35 -9.361 -5.876 -3.706 1.00 34.42 C HETATM 516 C MND A 35 -8.107 -2.497 -1.234 1.00 55.02 C HETATM 517 O MND A 35 -9.210 -1.948 -1.121 1.00 11.43 O HETATM 0 HE23 MND A 35 -8.861 -6.454 -4.483 1.00 34.42 H new HETATM 0 HE22 MND A 35 -9.031 -6.223 -2.727 1.00 34.42 H new HETATM 0 HE21 MND A 35 -10.440 -6.008 -3.793 1.00 34.42 H new HETATM 0 HD2 MND A 35 -9.796 -3.814 -4.019 1.00 21.01 H new HETATM 0 HB3 MND A 35 -8.573 -1.985 -3.979 1.00 31.45 H new HETATM 0 HB2 MND A 35 -6.901 -2.144 -4.477 1.00 31.45 H new HETATM 0 HA MND A 35 -6.191 -2.466 -2.152 1.00 24.23 H new HETATM 0 H MND A 35 -7.449 -0.067 -3.169 1.00 0.23 H new ATOM 526 N VAL A 36 -7.784 -3.592 -0.538 1.00 44.41 N ATOM 527 CA VAL A 36 -8.639 -4.048 0.551 1.00 22.24 C ATOM 528 C VAL A 36 -8.204 -3.275 1.804 1.00 4.13 C ATOM 529 O VAL A 36 -7.003 -3.121 2.055 1.00 4.32 O ATOM 530 CB VAL A 36 -8.677 -5.585 0.698 1.00 22.40 C ATOM 531 CG1 VAL A 36 -7.429 -6.154 1.366 1.00 31.24 C ATOM 532 CG2 VAL A 36 -9.901 -6.074 1.484 1.00 13.31 C ATOM 0 H VAL A 36 -6.956 -4.164 -0.707 1.00 44.41 H new ATOM 0 HA VAL A 36 -9.687 -3.826 0.347 1.00 22.24 H new ATOM 0 HB VAL A 36 -8.731 -5.949 -0.328 1.00 22.40 H new ATOM 0 HG11 VAL A 36 -7.518 -7.238 1.440 1.00 31.24 H new ATOM 0 HG12 VAL A 36 -6.551 -5.901 0.772 1.00 31.24 H new ATOM 0 HG13 VAL A 36 -7.325 -5.730 2.365 1.00 31.24 H new ATOM 0 HG21 VAL A 36 -9.876 -7.161 1.556 1.00 13.31 H new ATOM 0 HG22 VAL A 36 -9.886 -5.643 2.485 1.00 13.31 H new ATOM 0 HG23 VAL A 36 -10.811 -5.765 0.969 1.00 13.31 H new HETATM 542 O HTN A 37 -11.005 -0.981 4.241 1.00 63.44 O HETATM 543 C HTN A 37 -9.815 -0.840 3.931 1.00 24.41 C HETATM 544 CE HTN A 37 -9.589 -4.059 7.708 1.00 61.53 C HETATM 545 N HTN A 37 -9.160 -2.788 2.590 1.00 21.15 N HETATM 546 CA HTN A 37 -8.880 -2.041 3.805 1.00 0.52 C HETATM 547 CB HTN A 37 -8.958 -2.957 5.028 1.00 31.23 C HETATM 548 OG HTN A 37 -7.963 -3.971 4.938 1.00 4.13 O HETATM 549 CG HTN A 37 -8.740 -2.165 6.331 1.00 32.13 C HETATM 550 OD1 HTN A 37 -8.208 -1.061 6.339 1.00 45.32 O HETATM 551 ND2 HTN A 37 -8.930 -2.776 7.494 1.00 73.12 N HETATM 0 HD22 HTN A 37 -8.579 -2.299 8.324 1.00 73.12 H new HETATM 0 HOG HTN A 37 -7.095 -3.602 5.204 1.00 4.13 H new HETATM 0 HE3 HTN A 37 -10.616 -4.005 7.347 1.00 61.53 H new HETATM 0 HE2 HTN A 37 -9.054 -4.838 7.165 1.00 61.53 H new HETATM 0 HE1 HTN A 37 -9.590 -4.294 8.772 1.00 61.53 H new HETATM 0 HB3 HTN A 37 -9.952 -3.404 5.047 1.00 31.23 H new HETATM 0 HA HTN A 37 -7.863 -1.653 3.750 1.00 0.52 H new HETATM 0 H HTN A 37 -9.901 -2.479 1.961 1.00 21.15 H new ATOM 560 N ALA A 38 -9.247 0.359 3.805 1.00 63.42 N ATOM 561 CA ALA A 38 -9.991 1.596 3.901 1.00 72.20 C ATOM 562 C ALA A 38 -9.499 2.594 2.874 1.00 3.43 C ATOM 563 O ALA A 38 -8.289 2.714 2.685 1.00 40.51 O ATOM 564 CB ALA A 38 -9.830 2.203 5.298 1.00 33.15 C ATOM 0 H ALA A 38 -8.250 0.491 3.632 1.00 63.42 H new ATOM 0 HA ALA A 38 -11.042 1.373 3.715 1.00 72.20 H new ATOM 0 HB1 ALA A 38 -10.395 3.134 5.358 1.00 33.15 H new ATOM 0 HB2 ALA A 38 -10.205 1.503 6.044 1.00 33.15 H new ATOM 0 HB3 ALA A 38 -8.776 2.405 5.487 1.00 33.15 H new HETATM 570 N MND A 39 -10.416 3.396 2.344 1.00 13.43 N HETATM 571 CA MND A 39 -10.150 4.440 1.371 1.00 15.43 C HETATM 572 CB MND A 39 -10.412 5.797 2.028 1.00 42.24 C HETATM 573 CG MND A 39 -9.858 6.922 1.165 1.00 61.31 C HETATM 574 OD1 MND A 39 -8.768 7.424 1.430 1.00 63.13 O HETATM 575 ND2 MND A 39 -10.536 7.296 0.081 1.00 64.23 N HETATM 576 CE2 MND A 39 -9.964 8.166 -0.942 1.00 61.22 C HETATM 577 C MND A 39 -10.967 4.203 0.100 1.00 64.22 C HETATM 578 O MND A 39 -12.080 4.716 -0.022 1.00 13.05 O HETATM 0 HE23 MND A 39 -9.687 9.120 -0.494 1.00 61.22 H new HETATM 0 HE22 MND A 39 -9.078 7.694 -1.367 1.00 61.22 H new HETATM 0 HE21 MND A 39 -10.699 8.334 -1.729 1.00 61.22 H new HETATM 0 HD2 MND A 39 -11.492 6.961 -0.039 1.00 64.23 H new HETATM 0 HB3 MND A 39 -11.483 5.936 2.174 1.00 42.24 H new HETATM 0 HB2 MND A 39 -9.949 5.826 3.015 1.00 42.24 H new HETATM 0 HA MND A 39 -9.107 4.425 1.056 1.00 15.43 H new ATOM 587 N VAL A 40 -10.454 3.415 -0.846 1.00 71.22 N ATOM 588 CA VAL A 40 -11.130 3.090 -2.106 1.00 3.12 C ATOM 589 C VAL A 40 -10.769 1.652 -2.480 1.00 43.34 C ATOM 590 O VAL A 40 -9.589 1.312 -2.533 1.00 13.51 O ATOM 591 CB VAL A 40 -10.684 4.053 -3.226 1.00 50.13 C ATOM 592 CG1 VAL A 40 -11.351 3.761 -4.578 1.00 15.41 C ATOM 593 CG2 VAL A 40 -10.895 5.531 -2.897 1.00 31.32 C ATOM 0 H VAL A 40 -9.538 2.975 -0.757 1.00 71.22 H new ATOM 0 HA VAL A 40 -12.208 3.194 -1.984 1.00 3.12 H new ATOM 0 HB VAL A 40 -9.613 3.863 -3.301 1.00 50.13 H new ATOM 0 HG11 VAL A 40 -10.994 4.474 -5.321 1.00 15.41 H new ATOM 0 HG12 VAL A 40 -11.101 2.749 -4.896 1.00 15.41 H new ATOM 0 HG13 VAL A 40 -12.432 3.853 -4.478 1.00 15.41 H new ATOM 0 HG21 VAL A 40 -10.557 6.142 -3.734 1.00 31.32 H new ATOM 0 HG22 VAL A 40 -11.954 5.716 -2.717 1.00 31.32 H new ATOM 0 HG23 VAL A 40 -10.325 5.790 -2.005 1.00 31.32 H new HETATM 603 N DSN A 41 -11.743 0.819 -2.835 1.00 64.44 N HETATM 604 CA DSN A 41 -11.479 -0.554 -3.219 1.00 43.05 C HETATM 605 C DSN A 41 -12.500 -1.480 -2.564 1.00 44.12 C HETATM 606 O DSN A 41 -13.685 -1.436 -2.909 1.00 5.31 O HETATM 607 CB DSN A 41 -11.487 -0.660 -4.745 1.00 41.23 C HETATM 608 OG DSN A 41 -11.021 -1.929 -5.158 1.00 30.21 O HETATM 0 HG DSN A 41 -11.034 -1.980 -6.137 1.00 30.21 H new HETATM 0 HB3 DSN A 41 -12.497 -0.498 -5.121 1.00 41.23 H new HETATM 0 HB2 DSN A 41 -10.858 0.121 -5.173 1.00 41.23 H new HETATM 0 HA DSN A 41 -10.494 -0.865 -2.870 1.00 43.05 H new HETATM 0 H DSN A 41 -12.522 1.034 -2.213 1.00 64.44 H new ATOM 614 N VAL A 42 -12.055 -2.248 -1.568 1.00 14.23 N ATOM 615 CA VAL A 42 -12.859 -3.217 -0.839 1.00 31.11 C ATOM 616 C VAL A 42 -12.663 -3.013 0.667 1.00 52.44 C ATOM 617 O VAL A 42 -11.588 -3.272 1.192 1.00 25.21 O ATOM 618 CB VAL A 42 -12.446 -4.637 -1.306 1.00 74.14 C ATOM 619 CG1 VAL A 42 -13.269 -5.742 -0.624 1.00 2.12 C ATOM 620 CG2 VAL A 42 -12.561 -4.828 -2.830 1.00 1.42 C ATOM 0 H VAL A 42 -11.090 -2.207 -1.239 1.00 14.23 H new ATOM 0 HA VAL A 42 -13.922 -3.086 -1.042 1.00 31.11 H new ATOM 0 HB VAL A 42 -11.400 -4.724 -1.014 1.00 74.14 H new ATOM 0 HG11 VAL A 42 -12.940 -6.716 -0.986 1.00 2.12 H new ATOM 0 HG12 VAL A 42 -13.126 -5.689 0.455 1.00 2.12 H new ATOM 0 HG13 VAL A 42 -14.325 -5.606 -0.857 1.00 2.12 H new ATOM 0 HG21 VAL A 42 -12.258 -5.841 -3.094 1.00 1.42 H new ATOM 0 HG22 VAL A 42 -13.593 -4.666 -3.140 1.00 1.42 H new ATOM 0 HG23 VAL A 42 -11.913 -4.112 -3.336 1.00 1.42 H new HETATM 630 N DSG A 43 -13.707 -2.672 1.417 1.00 61.54 N HETATM 631 CA DSG A 43 -13.600 -2.474 2.857 1.00 41.31 C HETATM 632 C DSG A 43 -14.515 -1.331 3.258 1.00 64.14 C HETATM 633 O DSG A 43 -15.736 -1.494 3.187 1.00 2.12 O HETATM 634 CB DSG A 43 -13.925 -3.773 3.604 1.00 64.30 C HETATM 635 CG DSG A 43 -13.624 -3.651 5.090 1.00 51.41 C HETATM 636 OD1 DSG A 43 -12.572 -4.075 5.556 1.00 53.34 O HETATM 637 ND2 DSG A 43 -14.571 -3.191 5.883 1.00 31.14 N HETATM 0 HD22 DSG A 43 -14.398 -3.098 6.884 1.00 31.14 H new HETATM 0 HD21 DSG A 43 -15.477 -2.928 5.496 1.00 31.14 H new HETATM 0 HB3 DSG A 43 -14.977 -4.021 3.464 1.00 64.30 H new HETATM 0 HB2 DSG A 43 -13.345 -4.593 3.180 1.00 64.30 H new HETATM 0 HA DSG A 43 -12.578 -2.209 3.129 1.00 41.31 H new HETATM 0 H DSG A 43 -14.328 -2.080 0.866 1.00 61.54 H new HETATM 644 N M2S A 44 -13.939 -0.183 3.612 1.00 35.21 N HETATM 645 CA M2S A 44 -14.666 1.026 4.011 1.00 21.33 C HETATM 646 CB M2S A 44 -14.527 1.296 5.552 1.00 73.13 C HETATM 647 CG1 M2S A 44 -15.467 0.319 6.273 1.00 4.42 C HETATM 648 CG2 M2S A 44 -13.091 0.997 6.032 1.00 12.41 C HETATM 649 CG M2S A 44 -14.883 2.789 5.840 1.00 23.12 C HETATM 650 SD M2S A 44 -15.260 3.519 7.479 1.00 74.51 S HETATM 651 OE M2S A 44 -14.242 2.554 8.644 1.00 74.10 O HETATM 652 CE M2S A 44 -16.898 2.854 7.837 1.00 31.41 C HETATM 653 C M2S A 44 -14.167 2.182 3.133 1.00 61.55 C HETATM 654 O M2S A 44 -12.960 2.351 2.972 1.00 12.33 O HETATM 0 HG23 M2S A 44 -12.852 -0.048 5.835 1.00 12.41 H new HETATM 0 HG22 M2S A 44 -12.388 1.637 5.498 1.00 12.41 H new HETATM 0 HG21 M2S A 44 -13.017 1.191 7.102 1.00 12.41 H new HETATM 0 HG13 M2S A 44 -16.492 0.492 5.945 1.00 4.42 H new HETATM 0 HG12 M2S A 44 -15.178 -0.705 6.037 1.00 4.42 H new HETATM 0 HG11 M2S A 44 -15.399 0.476 7.349 1.00 4.42 H new HETATM 0 HG3 M2S A 44 -14.049 3.370 5.446 1.00 23.12 H new HETATM 0 HG2 M2S A 44 -15.749 3.009 5.215 1.00 23.12 H new HETATM 0 HE3 M2S A 44 -17.494 3.610 8.347 1.00 31.41 H new HETATM 0 HE2 M2S A 44 -17.389 2.574 6.905 1.00 31.41 H new HETATM 0 HE1 M2S A 44 -16.803 1.976 8.475 1.00 31.41 H new HETATM 0 HA M2S A 44 -15.737 0.908 3.850 1.00 21.33 H new HETATM 668 N DSG A 45 -15.058 3.066 2.682 1.00 63.32 N HETATM 669 CA DSG A 45 -14.688 4.209 1.856 1.00 52.41 C HETATM 670 C DSG A 45 -15.521 4.193 0.586 1.00 10.01 C HETATM 671 O DSG A 45 -16.749 4.338 0.649 1.00 12.55 O HETATM 672 CB DSG A 45 -14.830 5.522 2.636 1.00 54.22 C HETATM 673 CG DSG A 45 -14.417 6.723 1.791 1.00 53.50 C HETATM 674 OD1 DSG A 45 -15.010 6.993 0.752 1.00 24.42 O HETATM 675 ND2 DSG A 45 -13.491 7.551 2.240 1.00 40.51 N HETATM 0 HD22 DSG A 45 -13.211 8.356 1.679 1.00 40.51 H new HETATM 0 HD21 DSG A 45 -13.056 7.386 3.148 1.00 40.51 H new HETATM 0 HB3 DSG A 45 -15.863 5.643 2.961 1.00 54.22 H new HETATM 0 HB2 DSG A 45 -14.216 5.480 3.535 1.00 54.22 H new HETATM 0 HA DSG A 45 -13.637 4.137 1.575 1.00 52.41 H new ATOM 682 N GLN A 46 -14.864 4.002 -0.559 1.00 11.11 N ATOM 683 CA GLN A 46 -15.520 3.950 -1.851 1.00 72.33 C ATOM 684 C GLN A 46 -15.320 2.561 -2.460 1.00 0.53 C ATOM 685 O GLN A 46 -14.285 1.921 -2.248 1.00 55.22 O ATOM 686 CB GLN A 46 -14.961 5.056 -2.757 1.00 22.42 C ATOM 687 CG GLN A 46 -15.983 5.439 -3.829 1.00 52.00 C ATOM 688 CD GLN A 46 -15.388 6.330 -4.913 1.00 72.52 C ATOM 689 OE1 GLN A 46 -14.660 5.854 -5.782 1.00 12.42 O ATOM 690 NE2 GLN A 46 -15.891 7.539 -5.059 1.00 13.13 N ATOM 0 H GLN A 46 -13.853 3.879 -0.608 1.00 11.11 H new ATOM 0 HA GLN A 46 -16.591 4.121 -1.741 1.00 72.33 H new ATOM 0 HB2 GLN A 46 -14.708 5.931 -2.158 1.00 22.42 H new ATOM 0 HB3 GLN A 46 -14.040 4.716 -3.230 1.00 22.42 H new ATOM 0 HG2 GLN A 46 -16.381 4.533 -4.286 1.00 52.00 H new ATOM 0 HG3 GLN A 46 -16.821 5.954 -3.360 1.00 52.00 H new ATOM 0 HE21 GLN A 46 -16.495 7.931 -4.336 1.00 13.13 H new ATOM 0 HE22 GLN A 46 -15.677 8.083 -5.895 1.00 13.13 H new HETATM 699 N 2TL A 47 -16.326 2.095 -3.190 1.00 34.12 N HETATM 700 CA 2TL A 47 -16.347 0.822 -3.880 1.00 31.34 C HETATM 701 CB 2TL A 47 -16.970 1.068 -5.276 1.00 2.34 C HETATM 702 OG1 2TL A 47 -18.030 2.020 -5.238 1.00 10.23 O HETATM 703 CG2 2TL A 47 -17.464 -0.184 -6.001 1.00 23.11 C HETATM 704 C 2TL A 47 -17.117 -0.207 -3.054 1.00 14.04 C HETATM 705 O 2TL A 47 -18.271 0.016 -2.678 1.00 62.10 O HETATM 0 HG23 2TL A 47 -16.631 -0.870 -6.151 1.00 23.11 H new HETATM 0 HG22 2TL A 47 -18.232 -0.672 -5.402 1.00 23.11 H new HETATM 0 HG21 2TL A 47 -17.882 0.096 -6.968 1.00 23.11 H new HETATM 0 HG1 2TL A 47 -18.391 2.144 -6.141 1.00 10.23 H new HETATM 0 HB 2TL A 47 -16.130 1.460 -5.850 1.00 2.34 H new HETATM 0 HA 2TL A 47 -15.345 0.413 -4.010 1.00 31.34 H new HETATM 0 H 2TL A 47 -16.687 2.931 -3.650 1.00 34.12 H new ATOM 713 N THR A 48 -16.567 -1.410 -2.950 1.00 65.25 N ATOM 714 CA THR A 48 -17.138 -2.537 -2.235 1.00 54.03 C ATOM 715 C THR A 48 -17.080 -2.315 -0.719 1.00 33.43 C ATOM 716 O THR A 48 -15.980 -2.230 -0.176 1.00 3.12 O ATOM 717 CB THR A 48 -16.375 -3.781 -2.700 1.00 23.41 C ATOM 718 OG1 THR A 48 -16.537 -3.929 -4.105 1.00 52.33 O ATOM 719 CG2 THR A 48 -16.820 -5.059 -1.988 1.00 11.32 C ATOM 720 OXT THR A 48 -18.125 -2.399 -0.080 1.00 3.12 O ATOM 0 H THR A 48 -15.671 -1.633 -3.382 1.00 65.25 H new ATOM 0 HA THR A 48 -18.198 -2.661 -2.455 1.00 54.03 H new ATOM 0 HB THR A 48 -15.326 -3.633 -2.446 1.00 23.41 H new ATOM 0 HG1 THR A 48 -16.049 -4.723 -4.409 1.00 52.33 H new ATOM 0 HG21 THR A 48 -16.242 -5.904 -2.362 1.00 11.32 H new ATOM 0 HG22 THR A 48 -16.657 -4.954 -0.915 1.00 11.32 H new ATOM 0 HG23 THR A 48 -17.879 -5.232 -2.178 1.00 11.32 H new TER 728 THR A 48