USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, 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 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 16 HVA H2 : 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 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 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 31 DHV OG3 : rot -86:sc= 1.32 USER MOD Set 1.2: A 37 HTN OG : rot 82:sc= 0.127 USER MOD Set 2.1: A 23 DHV OG3 : rot -42:sc= 1.19 USER MOD Set 2.2: A 29 HTN OG : rot 74:sc= 1.18 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 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0762 X(o=-0.076,f=-0.085) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.232 3.455 4.516 1.00 65.21 C HETATM 2 O1 MHE A 0 16.479 3.254 5.467 1.00 74.32 O HETATM 3 C2 MHE A 0 17.592 4.758 4.057 1.00 53.51 C HETATM 4 O2 MHE A 0 16.829 5.449 3.381 1.00 15.34 O HETATM 5 C3 MHE A 0 18.992 5.261 4.419 1.00 15.51 C HETATM 6 C4 MHE A 0 18.950 6.316 5.536 1.00 42.12 C HETATM 7 C5 MHE A 0 20.304 6.995 5.858 1.00 31.42 C HETATM 8 C6 MHE A 0 21.445 5.980 5.999 1.00 13.22 C HETATM 9 C7 MHE A 0 20.133 7.758 7.182 1.00 61.45 C HETATM 10 C8 MHE A 0 20.717 8.002 4.777 1.00 25.51 C HETATM 0 H8B MHE A 0 20.814 7.489 3.820 1.00 25.51 H new HETATM 0 H8A MHE A 0 19.958 8.780 4.696 1.00 25.51 H new HETATM 0 H8 MHE A 0 21.672 8.453 5.046 1.00 25.51 H new HETATM 0 H7B MHE A 0 19.348 8.506 7.072 1.00 61.45 H new HETATM 0 H7A MHE A 0 19.860 7.059 7.972 1.00 61.45 H new HETATM 0 H7 MHE A 0 21.070 8.251 7.442 1.00 61.45 H new HETATM 0 H6B MHE A 0 21.216 5.285 6.807 1.00 13.22 H new HETATM 0 H6A MHE A 0 21.558 5.428 5.066 1.00 13.22 H new HETATM 0 H6 MHE A 0 22.373 6.505 6.225 1.00 13.22 H new HETATM 0 H4A MHE A 0 18.233 7.088 5.257 1.00 42.12 H new HETATM 0 H4 MHE A 0 18.574 5.845 6.444 1.00 42.12 H new HETATM 0 H3A MHE A 0 19.609 4.420 4.736 1.00 15.51 H new HETATM 0 H3 MHE A 0 19.465 5.687 3.534 1.00 15.51 H new ATOM 24 N GLY A 1 17.757 2.452 3.790 1.00 45.12 N ATOM 25 CA GLY A 1 18.595 2.505 2.591 1.00 5.10 C ATOM 26 C GLY A 1 17.765 2.729 1.333 1.00 54.31 C ATOM 27 O GLY A 1 16.541 2.588 1.369 1.00 23.02 O ATOM 0 H3 GLY A 1 18.356 2.298 4.626 1.00 45.12 H new ATOM 0 HA2 GLY A 1 19.325 3.308 2.693 1.00 5.10 H new ATOM 0 HA3 GLY A 1 19.155 1.574 2.497 1.00 5.10 H new HETATM 31 N I2M A 2 18.435 2.992 0.212 1.00 55.23 N HETATM 32 CA I2M A 2 17.792 3.242 -1.073 1.00 34.52 C HETATM 33 CB I2M A 2 18.231 4.625 -1.654 1.00 34.53 C HETATM 34 CG3 I2M A 2 19.674 4.632 -2.191 1.00 54.21 C HETATM 35 CG2 I2M A 2 17.297 4.962 -2.835 1.00 62.01 C HETATM 36 CG1 I2M A 2 18.227 5.786 -0.621 1.00 43.42 C HETATM 37 CD1 I2M A 2 16.939 5.986 0.175 1.00 2.20 C HETATM 38 C I2M A 2 18.052 2.032 -1.986 1.00 75.22 C HETATM 39 O I2M A 2 19.207 1.692 -2.262 1.00 30.24 O HETATM 0 HG33 I2M A 2 20.364 4.382 -1.385 1.00 54.21 H new HETATM 0 HG32 I2M A 2 19.768 3.897 -2.990 1.00 54.21 H new HETATM 0 HG31 I2M A 2 19.913 5.622 -2.579 1.00 54.21 H new HETATM 0 HG23 I2M A 2 17.382 4.188 -3.598 1.00 62.01 H new HETATM 0 HG22 I2M A 2 16.267 5.012 -2.482 1.00 62.01 H new HETATM 0 HG21 I2M A 2 17.581 5.924 -3.261 1.00 62.01 H new HETATM 0 HG13 I2M A 2 19.041 5.618 0.084 1.00 43.42 H new HETATM 0 HG12 I2M A 2 18.449 6.713 -1.149 1.00 43.42 H new HETATM 0 HD13 I2M A 2 16.117 6.194 -0.510 1.00 2.20 H new HETATM 0 HD12 I2M A 2 16.718 5.082 0.743 1.00 2.20 H new HETATM 0 HD11 I2M A 2 17.062 6.824 0.861 1.00 2.20 H new HETATM 0 HA I2M A 2 16.710 3.331 -0.971 1.00 34.52 H new ATOM 53 N GLY A 3 16.999 1.337 -2.421 1.00 11.22 N ATOM 54 CA GLY A 3 17.113 0.183 -3.302 1.00 72.53 C ATOM 55 C GLY A 3 16.186 -0.969 -2.937 1.00 44.23 C ATOM 56 O GLY A 3 15.110 -0.778 -2.371 1.00 44.12 O ATOM 0 H GLY A 3 16.038 1.565 -2.167 1.00 11.22 H new ATOM 0 HA2 GLY A 3 16.901 0.497 -4.324 1.00 72.53 H new ATOM 0 HA3 GLY A 3 18.143 -0.174 -3.285 1.00 72.53 H new HETATM 60 N TBG A 4 16.585 -2.168 -3.350 1.00 73.42 N HETATM 61 CA TBG A 4 15.841 -3.397 -3.117 1.00 71.20 C HETATM 62 CB TBG A 4 16.022 -4.347 -4.341 1.00 3.33 C HETATM 63 CG1 TBG A 4 15.046 -5.530 -4.242 1.00 40.31 C HETATM 64 CG2 TBG A 4 15.700 -3.608 -5.656 1.00 3.31 C HETATM 65 CG3 TBG A 4 17.453 -4.902 -4.487 1.00 75.45 C HETATM 66 C TBG A 4 16.289 -3.990 -1.771 1.00 22.54 C HETATM 67 O TBG A 4 17.484 -3.947 -1.457 1.00 12.53 O HETATM 0 HG33 TBG A 4 18.153 -4.076 -4.611 1.00 75.45 H new HETATM 0 HG32 TBG A 4 17.716 -5.469 -3.594 1.00 75.45 H new HETATM 0 HG31 TBG A 4 17.503 -5.554 -5.359 1.00 75.45 H new HETATM 0 HG23 TBG A 4 14.669 -3.256 -5.633 1.00 3.31 H new HETATM 0 HG22 TBG A 4 16.371 -2.757 -5.769 1.00 3.31 H new HETATM 0 HG21 TBG A 4 15.832 -4.288 -6.497 1.00 3.31 H new HETATM 0 HG13 TBG A 4 15.241 -6.087 -3.326 1.00 40.31 H new HETATM 0 HG12 TBG A 4 14.022 -5.157 -4.228 1.00 40.31 H new HETATM 0 HG11 TBG A 4 15.181 -6.186 -5.102 1.00 40.31 H new HETATM 0 HA TBG A 4 14.768 -3.222 -3.036 1.00 71.20 H new HETATM 0 H TBG A 4 17.112 -2.047 -4.215 1.00 73.42 H new HETATM 79 N TDD A 5 15.382 -4.630 -1.029 1.00 20.22 N HETATM 80 CA TDD A 5 15.654 -5.259 0.258 1.00 1.35 C HETATM 81 CB TDD A 5 15.668 -6.808 0.143 1.00 32.23 C HETATM 82 CG1 TDD A 5 14.394 -7.403 -0.484 1.00 53.14 C HETATM 83 CG2 TDD A 5 16.867 -7.256 -0.718 1.00 60.11 C HETATM 84 CG3 TDD A 5 15.868 -7.426 1.534 1.00 24.32 C HETATM 85 C TDD A 5 14.722 -4.657 1.321 1.00 65.23 C HETATM 86 O TDD A 5 13.518 -4.923 1.385 1.00 55.42 O HETATM 0 HG33 TDD A 5 16.816 -7.085 1.951 1.00 24.32 H new HETATM 0 HG32 TDD A 5 15.053 -7.119 2.189 1.00 24.32 H new HETATM 0 HG31 TDD A 5 15.878 -8.513 1.451 1.00 24.32 H new HETATM 0 HG23 TDD A 5 16.782 -6.821 -1.714 1.00 60.11 H new HETATM 0 HG22 TDD A 5 17.794 -6.921 -0.253 1.00 60.11 H new HETATM 0 HG21 TDD A 5 16.873 -8.343 -0.796 1.00 60.11 H new HETATM 0 HG13 TDD A 5 13.530 -7.134 0.124 1.00 53.14 H new HETATM 0 HG12 TDD A 5 14.266 -7.008 -1.492 1.00 53.14 H new HETATM 0 HG11 TDD A 5 14.483 -8.488 -0.528 1.00 53.14 H new HETATM 0 HA TDD A 5 16.665 -5.035 0.599 1.00 1.35 H new HETATM 98 N TBG A 6 15.328 -3.858 2.190 1.00 23.31 N HETATM 99 CA TBG A 6 14.711 -3.149 3.296 1.00 64.43 C HETATM 100 CB TBG A 6 15.108 -3.798 4.652 1.00 71.03 C HETATM 101 CG1 TBG A 6 14.566 -2.964 5.825 1.00 25.01 C HETATM 102 CG2 TBG A 6 14.477 -5.199 4.757 1.00 30.20 C HETATM 103 CG3 TBG A 6 16.630 -3.992 4.815 1.00 3.04 C HETATM 104 C TBG A 6 15.099 -1.678 3.105 1.00 23.14 C HETATM 105 O TBG A 6 16.291 -1.363 2.988 1.00 75.55 O HETATM 0 HG33 TBG A 6 17.001 -4.640 4.021 1.00 3.04 H new HETATM 0 HG32 TBG A 6 17.128 -3.024 4.757 1.00 3.04 H new HETATM 0 HG31 TBG A 6 16.837 -4.449 5.783 1.00 3.04 H new HETATM 0 HG23 TBG A 6 13.392 -5.115 4.700 1.00 30.20 H new HETATM 0 HG22 TBG A 6 14.836 -5.822 3.938 1.00 30.20 H new HETATM 0 HG21 TBG A 6 14.756 -5.653 5.708 1.00 30.20 H new HETATM 0 HG13 TBG A 6 14.982 -1.957 5.778 1.00 25.01 H new HETATM 0 HG12 TBG A 6 13.479 -2.911 5.762 1.00 25.01 H new HETATM 0 HG11 TBG A 6 14.852 -3.432 6.767 1.00 25.01 H new HETATM 0 HA TBG A 6 13.623 -3.211 3.313 1.00 64.43 H new HETATM 117 N DAL A 7 14.110 -0.793 3.023 1.00 72.12 N HETATM 118 CA DAL A 7 14.275 0.637 2.821 1.00 13.31 C HETATM 119 CB DAL A 7 14.058 1.381 4.141 1.00 21.22 C HETATM 120 C DAL A 7 13.266 1.081 1.766 1.00 3.44 C HETATM 121 O DAL A 7 12.174 0.504 1.685 1.00 31.13 O HETATM 0 HB3 DAL A 7 13.050 1.185 4.508 1.00 21.22 H new HETATM 0 HB2 DAL A 7 14.785 1.037 4.876 1.00 21.22 H new HETATM 0 HB1 DAL A 7 14.184 2.452 3.980 1.00 21.22 H new HETATM 0 HA DAL A 7 15.285 0.865 2.480 1.00 13.31 H new HETATM 127 N TBG A 8 13.550 2.180 1.064 1.00 2.13 N HETATM 128 CA TBG A 8 12.647 2.662 0.033 1.00 21.14 C HETATM 129 CB TBG A 8 12.522 4.202 0.085 1.00 22.44 C HETATM 130 CG1 TBG A 8 13.810 4.895 -0.344 1.00 4.20 C HETATM 131 CG2 TBG A 8 11.392 4.668 -0.845 1.00 60.13 C HETATM 132 CG3 TBG A 8 12.234 4.671 1.527 1.00 12.23 C HETATM 133 C TBG A 8 13.151 2.079 -1.290 1.00 33.42 C HETATM 134 O TBG A 8 14.356 2.112 -1.566 1.00 12.50 O HETATM 0 HG33 TBG A 8 11.301 4.228 1.874 1.00 12.23 H new HETATM 0 HG32 TBG A 8 13.049 4.359 2.181 1.00 12.23 H new HETATM 0 HG31 TBG A 8 12.149 5.758 1.546 1.00 12.23 H new HETATM 0 HG23 TBG A 8 11.612 4.360 -1.867 1.00 60.13 H new HETATM 0 HG22 TBG A 8 10.451 4.221 -0.526 1.00 60.13 H new HETATM 0 HG21 TBG A 8 11.310 5.754 -0.803 1.00 60.13 H new HETATM 0 HG13 TBG A 8 14.622 4.597 0.320 1.00 4.20 H new HETATM 0 HG12 TBG A 8 14.054 4.608 -1.367 1.00 4.20 H new HETATM 0 HG11 TBG A 8 13.676 5.976 -0.292 1.00 4.20 H new HETATM 0 HA TBG A 8 11.620 2.327 0.176 1.00 21.14 H new HETATM 0 H TBG A 8 14.000 2.841 1.697 1.00 2.13 H new HETATM 146 N TDD A 9 12.226 1.659 -2.152 1.00 45.21 N HETATM 147 CA TDD A 9 12.529 1.071 -3.448 1.00 21.12 C HETATM 148 CB TDD A 9 12.470 2.120 -4.600 1.00 44.22 C HETATM 149 CG1 TDD A 9 13.550 3.202 -4.389 1.00 63.52 C HETATM 150 CG2 TDD A 9 12.791 1.438 -5.941 1.00 41.43 C HETATM 151 CG3 TDD A 9 11.131 2.867 -4.736 1.00 51.51 C HETATM 152 C TDD A 9 11.632 -0.165 -3.572 1.00 72.30 C HETATM 153 O TDD A 9 10.492 -0.072 -4.036 1.00 2.14 O HETATM 0 HG33 TDD A 9 10.332 2.150 -4.927 1.00 51.51 H new HETATM 0 HG32 TDD A 9 10.920 3.407 -3.813 1.00 51.51 H new HETATM 0 HG31 TDD A 9 11.191 3.573 -5.564 1.00 51.51 H new HETATM 0 HG23 TDD A 9 13.790 1.005 -5.899 1.00 41.43 H new HETATM 0 HG22 TDD A 9 12.062 0.651 -6.133 1.00 41.43 H new HETATM 0 HG21 TDD A 9 12.749 2.175 -6.743 1.00 41.43 H new HETATM 0 HG13 TDD A 9 13.379 3.706 -3.438 1.00 63.52 H new HETATM 0 HG12 TDD A 9 14.535 2.736 -4.381 1.00 63.52 H new HETATM 0 HG11 TDD A 9 13.500 3.929 -5.199 1.00 63.52 H new HETATM 0 HA TDD A 9 13.562 0.735 -3.536 1.00 21.12 H new ATOM 165 N ALA A 10 12.139 -1.333 -3.164 1.00 41.43 N ATOM 166 CA ALA A 10 11.363 -2.565 -3.231 1.00 63.52 C ATOM 167 C ALA A 10 11.681 -3.508 -2.073 1.00 30.13 C ATOM 168 O ALA A 10 12.839 -3.611 -1.667 1.00 53.14 O ATOM 169 CB ALA A 10 11.645 -3.246 -4.575 1.00 60.43 C ATOM 0 H ALA A 10 13.080 -1.446 -2.786 1.00 41.43 H new ATOM 0 HA ALA A 10 10.305 -2.317 -3.148 1.00 63.52 H new ATOM 0 HB1 ALA A 10 11.072 -4.171 -4.642 1.00 60.43 H new ATOM 0 HB2 ALA A 10 11.356 -2.580 -5.388 1.00 60.43 H new ATOM 0 HB3 ALA A 10 12.708 -3.472 -4.652 1.00 60.43 H new ATOM 175 N GLY A 11 10.721 -4.366 -1.726 1.00 13.11 N ATOM 176 CA GLY A 11 10.833 -5.355 -0.665 1.00 64.31 C ATOM 177 C GLY A 11 10.001 -4.944 0.540 1.00 24.40 C ATOM 178 O GLY A 11 8.826 -5.313 0.616 1.00 35.03 O ATOM 0 H GLY A 11 9.815 -4.388 -2.195 1.00 13.11 H new ATOM 0 HA2 GLY A 11 10.500 -6.327 -1.030 1.00 64.31 H new ATOM 0 HA3 GLY A 11 11.877 -5.465 -0.372 1.00 64.31 H new ATOM 182 N ALA A 12 10.602 -4.241 1.504 1.00 11.32 N ATOM 183 CA ALA A 12 9.900 -3.785 2.701 1.00 53.41 C ATOM 184 C ALA A 12 10.370 -2.396 3.130 1.00 61.14 C ATOM 185 O ALA A 12 11.572 -2.133 3.163 1.00 44.03 O ATOM 186 CB ALA A 12 10.117 -4.784 3.838 1.00 1.31 C ATOM 0 H ALA A 12 11.586 -3.974 1.474 1.00 11.32 H new ATOM 0 HA ALA A 12 8.837 -3.721 2.467 1.00 53.41 H new ATOM 0 HB1 ALA A 12 9.592 -4.441 4.729 1.00 1.31 H new ATOM 0 HB2 ALA A 12 9.732 -5.760 3.543 1.00 1.31 H new ATOM 0 HB3 ALA A 12 11.183 -4.865 4.053 1.00 1.31 H new HETATM 192 N TDD A 13 9.449 -1.585 3.648 1.00 43.44 N HETATM 193 CA TDD A 13 9.679 -0.225 4.130 1.00 62.01 C HETATM 194 CB TDD A 13 9.649 -0.190 5.686 1.00 34.33 C HETATM 195 CG1 TDD A 13 8.409 -0.877 6.302 1.00 61.43 C HETATM 196 CG2 TDD A 13 10.887 -0.943 6.225 1.00 34.25 C HETATM 197 CG3 TDD A 13 9.757 1.251 6.213 1.00 21.31 C HETATM 198 C TDD A 13 8.694 0.655 3.344 1.00 1.32 C HETATM 199 O TDD A 13 7.614 1.041 3.815 1.00 72.24 O HETATM 0 HG33 TDD A 13 10.694 1.693 5.874 1.00 21.31 H new HETATM 0 HG32 TDD A 13 8.921 1.840 5.836 1.00 21.31 H new HETATM 0 HG31 TDD A 13 9.733 1.243 7.303 1.00 21.31 H new HETATM 0 HG23 TDD A 13 10.864 -1.976 5.878 1.00 34.25 H new HETATM 0 HG22 TDD A 13 11.794 -0.459 5.862 1.00 34.25 H new HETATM 0 HG21 TDD A 13 10.878 -0.926 7.315 1.00 34.25 H new HETATM 0 HG13 TDD A 13 7.505 -0.380 5.950 1.00 61.43 H new HETATM 0 HG12 TDD A 13 8.387 -1.925 6.002 1.00 61.43 H new HETATM 0 HG11 TDD A 13 8.459 -0.812 7.389 1.00 61.43 H new HETATM 0 HA TDD A 13 10.671 0.183 3.938 1.00 62.01 H new ATOM 211 N ALA A 14 9.138 1.041 2.146 1.00 31.45 N ATOM 212 CA ALA A 14 8.337 1.827 1.228 1.00 35.02 C ATOM 213 C ALA A 14 8.671 1.413 -0.203 1.00 44.32 C ATOM 214 O ALA A 14 9.772 0.923 -0.476 1.00 31.22 O ATOM 215 CB ALA A 14 8.519 3.324 1.474 1.00 30.40 C ATOM 0 H ALA A 14 10.067 0.813 1.792 1.00 31.45 H new ATOM 0 HA ALA A 14 7.279 1.629 1.398 1.00 35.02 H new ATOM 0 HB1 ALA A 14 7.905 3.886 0.770 1.00 30.40 H new ATOM 0 HB2 ALA A 14 8.215 3.565 2.493 1.00 30.40 H new ATOM 0 HB3 ALA A 14 9.567 3.591 1.335 1.00 30.40 H new HETATM 221 N MND A 15 7.767 1.671 -1.139 1.00 60.43 N HETATM 222 CA MND A 15 7.922 1.339 -2.545 1.00 54.13 C HETATM 223 CB MND A 15 7.575 2.517 -3.494 1.00 21.11 C HETATM 224 CG MND A 15 7.012 3.829 -2.916 1.00 13.20 C HETATM 225 OD1 MND A 15 6.557 3.941 -1.784 1.00 10.14 O HETATM 226 ND2 MND A 15 7.218 4.949 -3.611 1.00 51.33 N HETATM 227 CE2 MND A 15 6.583 6.225 -3.315 1.00 21.12 C HETATM 228 C MND A 15 7.072 0.114 -2.881 1.00 60.22 C HETATM 229 O MND A 15 5.910 0.043 -2.473 1.00 61.32 O HETATM 0 HE23 MND A 15 5.501 6.118 -3.386 1.00 21.12 H new HETATM 0 HE22 MND A 15 6.851 6.540 -2.306 1.00 21.12 H new HETATM 0 HE21 MND A 15 6.921 6.974 -4.031 1.00 21.12 H new HETATM 0 HD2 MND A 15 7.862 4.909 -4.401 1.00 51.33 H new HETATM 0 HB3 MND A 15 8.481 2.768 -4.045 1.00 21.11 H new HETATM 0 HB2 MND A 15 6.852 2.146 -4.221 1.00 21.11 H new HETATM 0 HA MND A 15 8.977 1.118 -2.707 1.00 54.13 H new HETATM 0 H MND A 15 7.457 2.604 -0.866 1.00 60.43 H new HETATM 238 N HVA A 16 7.605 -0.797 -3.702 1.00 34.41 N HETATM 239 CA HVA A 16 6.910 -2.007 -4.147 1.00 41.42 C HETATM 240 CB HVA A 16 7.069 -2.143 -5.681 1.00 62.24 C HETATM 241 CG1 HVA A 16 8.511 -2.190 -6.206 1.00 73.23 C HETATM 242 CG2 HVA A 16 6.299 -3.356 -6.216 1.00 21.43 C HETATM 243 OG3 HVA A 16 6.507 -0.999 -6.279 1.00 33.52 O HETATM 244 C HVA A 16 7.281 -3.272 -3.344 1.00 52.43 C HETATM 245 O HVA A 16 8.402 -3.786 -3.438 1.00 14.22 O HETATM 0 HOG3 HVA A 16 6.597 -1.061 -7.253 1.00 33.52 H new HETATM 0 HG23 HVA A 16 6.678 -4.264 -5.747 1.00 21.43 H new HETATM 0 HG22 HVA A 16 5.239 -3.245 -5.986 1.00 21.43 H new HETATM 0 HG21 HVA A 16 6.431 -3.423 -7.296 1.00 21.43 H new HETATM 0 HG13 HVA A 16 9.029 -1.272 -5.928 1.00 73.23 H new HETATM 0 HG12 HVA A 16 9.029 -3.045 -5.771 1.00 73.23 H new HETATM 0 HG11 HVA A 16 8.500 -2.286 -7.292 1.00 73.23 H new HETATM 0 HA HVA A 16 5.847 -1.901 -3.930 1.00 41.42 H new HETATM 0 H HVA A 16 8.087 -0.207 -4.380 1.00 34.41 H new ATOM 255 N GLY A 17 6.293 -3.863 -2.668 1.00 73.14 N ATOM 256 CA GLY A 17 6.434 -5.072 -1.869 1.00 34.33 C ATOM 257 C GLY A 17 5.617 -4.935 -0.594 1.00 34.22 C ATOM 258 O GLY A 17 4.476 -5.409 -0.509 1.00 53.32 O ATOM 0 H GLY A 17 5.341 -3.496 -2.665 1.00 73.14 H new ATOM 0 HA2 GLY A 17 6.097 -5.938 -2.438 1.00 34.33 H new ATOM 0 HA3 GLY A 17 7.483 -5.239 -1.625 1.00 34.33 H new ATOM 262 N ALA A 18 6.205 -4.323 0.426 1.00 53.13 N ATOM 263 CA ALA A 18 5.550 -4.101 1.699 1.00 14.44 C ATOM 264 C ALA A 18 5.908 -2.728 2.252 1.00 14.33 C ATOM 265 O ALA A 18 7.023 -2.227 2.065 1.00 41.22 O ATOM 266 CB ALA A 18 5.936 -5.206 2.675 1.00 40.44 C ATOM 0 H ALA A 18 7.159 -3.965 0.388 1.00 53.13 H new ATOM 0 HA ALA A 18 4.470 -4.128 1.556 1.00 14.44 H new ATOM 0 HB1 ALA A 18 5.442 -5.036 3.631 1.00 40.44 H new ATOM 0 HB2 ALA A 18 5.627 -6.171 2.273 1.00 40.44 H new ATOM 0 HB3 ALA A 18 7.016 -5.203 2.819 1.00 40.44 H new ATOM 272 N GLY A 19 5.022 -2.240 3.112 1.00 62.14 N ATOM 273 CA GLY A 19 5.115 -0.963 3.768 1.00 2.43 C ATOM 274 C GLY A 19 4.221 0.029 3.037 1.00 11.10 C ATOM 275 O GLY A 19 3.119 -0.338 2.611 1.00 24.11 O ATOM 0 H GLY A 19 4.183 -2.757 3.376 1.00 62.14 H new ATOM 0 HA2 GLY A 19 4.808 -1.051 4.810 1.00 2.43 H new ATOM 0 HA3 GLY A 19 6.147 -0.613 3.768 1.00 2.43 H new HETATM 279 N TBG A 20 4.621 1.298 2.974 1.00 12.02 N HETATM 280 CA TBG A 20 3.824 2.330 2.303 1.00 53.13 C HETATM 281 CB TBG A 20 3.806 3.646 3.128 1.00 2.41 C HETATM 282 CG1 TBG A 20 5.210 4.141 3.531 1.00 61.55 C HETATM 283 CG2 TBG A 20 3.056 4.751 2.362 1.00 25.43 C HETATM 284 CG3 TBG A 20 3.005 3.422 4.427 1.00 11.01 C HETATM 285 C TBG A 20 4.283 2.433 0.839 1.00 51.34 C HETATM 286 O TBG A 20 5.446 2.736 0.585 1.00 3.23 O HETATM 0 HG33 TBG A 20 1.984 3.133 4.179 1.00 11.01 H new HETATM 0 HG32 TBG A 20 3.474 2.631 5.012 1.00 11.01 H new HETATM 0 HG31 TBG A 20 2.990 4.344 5.009 1.00 11.01 H new HETATM 0 HG23 TBG A 20 3.554 4.936 1.410 1.00 25.43 H new HETATM 0 HG22 TBG A 20 2.029 4.434 2.178 1.00 25.43 H new HETATM 0 HG21 TBG A 20 3.053 5.666 2.954 1.00 25.43 H new HETATM 0 HG13 TBG A 20 5.702 3.382 4.139 1.00 61.55 H new HETATM 0 HG12 TBG A 20 5.801 4.327 2.634 1.00 61.55 H new HETATM 0 HG11 TBG A 20 5.120 5.064 4.104 1.00 61.55 H new HETATM 0 HA TBG A 20 2.768 2.062 2.256 1.00 53.13 H new HETATM 0 H TBG A 20 5.072 1.502 3.866 1.00 12.02 H new HETATM 298 N MND A 21 3.364 2.308 -0.120 1.00 55.54 N HETATM 299 CA MND A 21 3.611 2.352 -1.563 1.00 71.21 C HETATM 300 CB MND A 21 3.398 3.738 -2.187 1.00 52.31 C HETATM 301 CG MND A 21 3.725 3.737 -3.692 1.00 41.53 C HETATM 302 OD1 MND A 21 4.482 2.904 -4.192 1.00 21.13 O HETATM 303 ND2 MND A 21 3.231 4.732 -4.438 1.00 51.13 N HETATM 304 CE2 MND A 21 3.854 5.179 -5.680 1.00 32.42 C HETATM 305 C MND A 21 2.618 1.388 -2.180 1.00 61.14 C HETATM 306 O MND A 21 1.414 1.612 -2.048 1.00 35.31 O HETATM 0 HE23 MND A 21 4.868 5.523 -5.475 1.00 32.42 H new HETATM 0 HE22 MND A 21 3.888 4.351 -6.389 1.00 32.42 H new HETATM 0 HE21 MND A 21 3.272 5.997 -6.105 1.00 32.42 H new HETATM 0 HD2 MND A 21 2.380 5.199 -4.124 1.00 51.13 H new HETATM 0 HB3 MND A 21 2.364 4.050 -2.039 1.00 52.31 H new HETATM 0 HB2 MND A 21 4.027 4.468 -1.678 1.00 52.31 H new HETATM 0 HA MND A 21 4.654 2.095 -1.749 1.00 71.21 H new HETATM 315 N LMQ A 22 3.075 0.301 -2.793 1.00 13.23 N HETATM 316 CA LMQ A 22 2.184 -0.677 -3.393 1.00 73.32 C HETATM 317 CB LMQ A 22 2.111 -0.522 -4.929 1.00 54.15 C HETATM 318 CB2 LMQ A 22 1.733 0.913 -5.348 1.00 3.01 C HETATM 319 CG LMQ A 22 3.402 -0.922 -5.669 1.00 63.01 C HETATM 320 CD LMQ A 22 3.294 -0.775 -7.182 1.00 51.54 C HETATM 321 OE1 LMQ A 22 3.940 0.061 -7.809 1.00 50.21 O HETATM 322 NE2 LMQ A 22 2.330 -1.437 -7.789 1.00 10.35 N HETATM 323 C LMQ A 22 2.573 -2.076 -2.913 1.00 53.44 C HETATM 324 O LMQ A 22 3.750 -2.445 -2.948 1.00 54.43 O HETATM 0 HE22 LMQ A 22 2.222 -1.367 -8.801 1.00 10.35 H new HETATM 0 HE21 LMQ A 22 1.692 -2.020 -7.247 1.00 10.35 H new HETATM 0 HB23 LMQ A 22 0.757 1.168 -4.934 1.00 3.01 H new HETATM 0 HB22 LMQ A 22 2.481 1.611 -4.971 1.00 3.01 H new HETATM 0 HB21 LMQ A 22 1.693 0.976 -6.435 1.00 3.01 H new HETATM 0 HG3 LMQ A 22 4.226 -0.307 -5.308 1.00 63.01 H new HETATM 0 HG2 LMQ A 22 3.647 -1.956 -5.427 1.00 63.01 H new HETATM 0 HB3 LMQ A 22 1.328 -1.220 -5.225 1.00 54.15 H new HETATM 0 HA LMQ A 22 1.161 -0.501 -3.060 1.00 73.32 H new HETATM 335 N DHV A 23 1.589 -2.859 -2.476 1.00 4.24 N HETATM 336 CA DHV A 23 1.777 -4.216 -2.000 1.00 23.04 C HETATM 337 CB DHV A 23 1.336 -5.216 -3.101 1.00 43.33 C HETATM 338 CG1 DHV A 23 2.109 -5.020 -4.417 1.00 62.25 C HETATM 339 CG2 DHV A 23 1.542 -6.663 -2.642 1.00 42.45 C HETATM 340 OG3 DHV A 23 -0.035 -5.049 -3.394 1.00 51.02 O HETATM 341 C DHV A 23 1.036 -4.389 -0.666 1.00 20.03 C HETATM 342 O DHV A 23 -0.199 -4.415 -0.659 1.00 45.12 O HETATM 0 HOG3 DHV A 23 -0.536 -4.931 -2.560 1.00 51.02 H new HETATM 0 HG23 DHV A 23 2.597 -6.828 -2.422 1.00 42.45 H new HETATM 0 HG22 DHV A 23 0.951 -6.848 -1.745 1.00 42.45 H new HETATM 0 HG21 DHV A 23 1.225 -7.344 -3.432 1.00 42.45 H new HETATM 0 HG13 DHV A 23 1.939 -4.011 -4.792 1.00 62.25 H new HETATM 0 HG12 DHV A 23 3.174 -5.166 -4.238 1.00 62.25 H new HETATM 0 HG11 DHV A 23 1.762 -5.744 -5.154 1.00 62.25 H new HETATM 0 HA DHV A 23 2.828 -4.425 -1.801 1.00 23.04 H new ATOM 352 N ALA A 24 1.749 -4.448 0.465 1.00 4.20 N ATOM 353 CA ALA A 24 1.108 -4.647 1.768 1.00 13.14 C ATOM 354 C ALA A 24 1.536 -3.677 2.869 1.00 2.05 C ATOM 355 O ALA A 24 2.662 -3.763 3.369 1.00 50.32 O ATOM 356 CB ALA A 24 1.370 -6.088 2.203 1.00 12.13 C ATOM 0 H ALA A 24 2.765 -4.361 0.504 1.00 4.20 H new ATOM 0 HA ALA A 24 0.047 -4.441 1.629 1.00 13.14 H new ATOM 0 HB1 ALA A 24 0.904 -6.266 3.172 1.00 12.13 H new ATOM 0 HB2 ALA A 24 0.949 -6.773 1.467 1.00 12.13 H new ATOM 0 HB3 ALA A 24 2.444 -6.255 2.281 1.00 12.13 H new ATOM 362 N GLY A 25 0.597 -2.858 3.351 1.00 5.51 N ATOM 363 CA GLY A 25 0.824 -1.886 4.413 1.00 63.01 C ATOM 364 C GLY A 25 -0.070 -0.676 4.205 1.00 51.34 C ATOM 365 O GLY A 25 -1.051 -0.484 4.926 1.00 71.51 O ATOM 0 H GLY A 25 -0.362 -2.856 3.003 1.00 5.51 H new ATOM 0 HA2 GLY A 25 0.618 -2.339 5.383 1.00 63.01 H new ATOM 0 HA3 GLY A 25 1.870 -1.579 4.420 1.00 63.01 H new ATOM 369 N GLY A 26 0.347 0.227 3.329 1.00 31.33 N ATOM 370 CA GLY A 26 -0.390 1.429 2.989 1.00 21.23 C ATOM 371 C GLY A 26 -0.165 1.792 1.533 1.00 12.11 C ATOM 372 O GLY A 26 0.832 1.384 0.935 1.00 32.35 O ATOM 0 H GLY A 26 1.229 0.139 2.824 1.00 31.33 H new ATOM 0 HA2 GLY A 26 -1.453 1.275 3.172 1.00 21.23 H new ATOM 0 HA3 GLY A 26 -0.072 2.252 3.629 1.00 21.23 H new HETATM 376 N MND A 27 -1.059 2.610 0.993 1.00 43.04 N HETATM 377 CA MND A 27 -1.015 3.117 -0.373 1.00 2.42 C HETATM 378 CB MND A 27 -1.388 4.605 -0.299 1.00 45.11 C HETATM 379 CG MND A 27 -1.252 5.392 -1.603 1.00 44.34 C HETATM 380 OD1 MND A 27 -1.591 4.931 -2.691 1.00 33.52 O HETATM 381 ND2 MND A 27 -0.856 6.669 -1.498 1.00 41.01 N HETATM 382 CE2 MND A 27 -0.989 7.679 -2.545 1.00 43.54 C HETATM 383 C MND A 27 -1.957 2.302 -1.255 1.00 32.15 C HETATM 384 O MND A 27 -3.175 2.479 -1.165 1.00 40.01 O HETATM 0 HE23 MND A 27 -0.439 7.360 -3.430 1.00 43.54 H new HETATM 0 HE22 MND A 27 -2.042 7.805 -2.798 1.00 43.54 H new HETATM 0 HE21 MND A 27 -0.585 8.627 -2.189 1.00 43.54 H new HETATM 0 HD2 MND A 27 -0.428 6.958 -0.618 1.00 41.01 H new HETATM 0 HB3 MND A 27 -2.419 4.685 0.045 1.00 45.11 H new HETATM 0 HB2 MND A 27 -0.762 5.080 0.457 1.00 45.11 H new HETATM 0 HA MND A 27 -0.028 3.020 -0.825 1.00 2.42 H new HETATM 0 H MND A 27 -1.306 3.234 1.761 1.00 43.04 H new ATOM 393 N ILE A 28 -1.443 1.283 -1.950 1.00 13.35 N ATOM 394 CA ILE A 28 -2.218 0.414 -2.843 1.00 22.21 C ATOM 395 C ILE A 28 -1.979 -1.057 -2.488 1.00 0.21 C ATOM 396 O ILE A 28 -0.843 -1.436 -2.213 1.00 24.32 O ATOM 397 CB ILE A 28 -1.836 0.671 -4.326 1.00 22.31 C ATOM 398 CG1 ILE A 28 -1.792 2.190 -4.635 1.00 13.32 C ATOM 399 CG2 ILE A 28 -2.738 -0.123 -5.301 1.00 12.35 C ATOM 400 CD1 ILE A 28 -1.777 2.572 -6.114 1.00 43.41 C ATOM 0 H ILE A 28 -0.455 1.033 -1.907 1.00 13.35 H new ATOM 0 HA ILE A 28 -3.275 0.644 -2.713 1.00 22.21 H new ATOM 0 HB ILE A 28 -0.827 0.292 -4.485 1.00 22.31 H new ATOM 0 HG12 ILE A 28 -2.657 2.661 -4.167 1.00 13.32 H new ATOM 0 HG13 ILE A 28 -0.905 2.611 -4.162 1.00 13.32 H new ATOM 0 HG21 ILE A 28 -2.437 0.086 -6.327 1.00 12.35 H new ATOM 0 HG22 ILE A 28 -2.637 -1.190 -5.103 1.00 12.35 H new ATOM 0 HG23 ILE A 28 -3.777 0.175 -5.160 1.00 12.35 H new ATOM 0 HD11 ILE A 28 -1.746 3.657 -6.209 1.00 43.41 H new ATOM 0 HD12 ILE A 28 -0.898 2.140 -6.592 1.00 43.41 H new ATOM 0 HD13 ILE A 28 -2.677 2.191 -6.597 1.00 43.41 H new HETATM 412 O HTN A 29 -5.062 -3.900 -1.393 1.00 12.10 O HETATM 413 C HTN A 29 -3.855 -3.731 -1.179 1.00 63.41 C HETATM 414 CE HTN A 29 -2.723 -7.689 -4.780 1.00 53.04 C HETATM 415 N HTN A 29 -3.012 -1.900 -2.574 1.00 23.21 N HETATM 416 CA HTN A 29 -2.911 -3.336 -2.309 1.00 52.35 C HETATM 417 CB HTN A 29 -3.165 -4.100 -3.616 1.00 52.54 C HETATM 418 OG HTN A 29 -2.166 -3.791 -4.585 1.00 43.44 O HETATM 419 CG HTN A 29 -3.120 -5.628 -3.478 1.00 44.14 C HETATM 420 OD1 HTN A 29 -2.773 -6.183 -2.441 1.00 2.51 O HETATM 421 ND2 HTN A 29 -3.178 -6.309 -4.617 1.00 11.42 N HETATM 0 HD22 HTN A 29 -3.566 -5.837 -5.434 1.00 11.42 H new HETATM 0 HOG HTN A 29 -1.325 -4.230 -4.339 1.00 43.44 H new HETATM 0 HE3 HTN A 29 -1.661 -7.753 -4.542 1.00 53.04 H new HETATM 0 HE2 HTN A 29 -3.285 -8.339 -4.109 1.00 53.04 H new HETATM 0 HE1 HTN A 29 -2.884 -8.006 -5.811 1.00 53.04 H new HETATM 0 HB3 HTN A 29 -4.167 -3.786 -3.909 1.00 52.54 H new HETATM 0 HA HTN A 29 -1.910 -3.599 -1.967 1.00 52.35 H new HETATM 430 N TBG A 30 -3.295 -3.891 0.019 1.00 33.34 N HETATM 431 CA TBG A 30 -4.001 -4.237 1.244 1.00 13.40 C HETATM 432 CB TBG A 30 -3.796 -5.724 1.672 1.00 41.31 C HETATM 433 CG1 TBG A 30 -2.340 -6.086 2.019 1.00 35.31 C HETATM 434 CG2 TBG A 30 -4.700 -6.052 2.877 1.00 71.22 C HETATM 435 CG3 TBG A 30 -4.182 -6.702 0.555 1.00 2.13 C HETATM 436 C TBG A 30 -3.510 -3.233 2.288 1.00 25.43 C HETATM 437 O TBG A 30 -2.292 -3.051 2.436 1.00 44.41 O HETATM 0 HG33 TBG A 30 -5.232 -6.564 0.297 1.00 2.13 H new HETATM 0 HG32 TBG A 30 -3.565 -6.513 -0.323 1.00 2.13 H new HETATM 0 HG31 TBG A 30 -4.024 -7.725 0.896 1.00 2.13 H new HETATM 0 HG23 TBG A 30 -4.445 -5.399 3.712 1.00 71.22 H new HETATM 0 HG22 TBG A 30 -5.743 -5.898 2.602 1.00 71.22 H new HETATM 0 HG21 TBG A 30 -4.552 -7.091 3.171 1.00 71.22 H new HETATM 0 HG13 TBG A 30 -1.705 -5.913 1.150 1.00 35.31 H new HETATM 0 HG12 TBG A 30 -1.998 -5.465 2.847 1.00 35.31 H new HETATM 0 HG11 TBG A 30 -2.285 -7.136 2.306 1.00 35.31 H new HETATM 0 HA TBG A 30 -5.081 -4.170 1.111 1.00 13.40 H new HETATM 449 N DHV A 31 -4.434 -2.610 3.020 1.00 5.12 N HETATM 450 CA DHV A 31 -4.081 -1.654 4.060 1.00 41.40 C HETATM 451 CB DHV A 31 -4.122 -2.371 5.443 1.00 63.22 C HETATM 452 CG1 DHV A 31 -2.968 -3.379 5.602 1.00 54.54 C HETATM 453 CG2 DHV A 31 -4.021 -1.405 6.622 1.00 63.13 C HETATM 454 OG3 DHV A 31 -5.315 -3.110 5.614 1.00 0.14 O HETATM 455 C DHV A 31 -4.925 -0.377 3.927 1.00 22.33 C HETATM 456 O DHV A 31 -6.090 -0.409 3.513 1.00 40.31 O HETATM 0 HOG3 DHV A 31 -6.015 -2.524 5.970 1.00 0.14 H new HETATM 0 HG23 DHV A 31 -3.081 -0.856 6.563 1.00 63.13 H new HETATM 0 HG22 DHV A 31 -4.854 -0.703 6.590 1.00 63.13 H new HETATM 0 HG21 DHV A 31 -4.055 -1.966 7.556 1.00 63.13 H new HETATM 0 HG13 DHV A 31 -3.038 -4.138 4.822 1.00 54.54 H new HETATM 0 HG12 DHV A 31 -2.015 -2.857 5.517 1.00 54.54 H new HETATM 0 HG11 DHV A 31 -3.034 -3.856 6.580 1.00 54.54 H new HETATM 0 HA DHV A 31 -3.057 -1.297 3.952 1.00 41.40 H new ATOM 466 N GLY A 32 -4.351 0.739 4.384 1.00 43.00 N ATOM 467 CA GLY A 32 -4.958 2.051 4.362 1.00 10.03 C ATOM 468 C GLY A 32 -4.669 2.700 3.019 1.00 13.22 C ATOM 469 O GLY A 32 -3.519 3.054 2.733 1.00 31.42 O ATOM 0 H GLY A 32 -3.416 0.742 4.792 1.00 43.00 H new ATOM 0 HA2 GLY A 32 -6.034 1.972 4.520 1.00 10.03 H new ATOM 0 HA3 GLY A 32 -4.561 2.664 5.171 1.00 10.03 H new HETATM 473 N MND A 33 -5.710 2.907 2.219 1.00 31.22 N HETATM 474 CA MND A 33 -5.602 3.520 0.906 1.00 52.24 C HETATM 475 CB MND A 33 -5.995 4.997 0.997 1.00 22.01 C HETATM 476 CG MND A 33 -5.818 5.661 -0.364 1.00 1.25 C HETATM 477 OD1 MND A 33 -4.712 5.661 -0.907 1.00 2.52 O HETATM 478 ND2 MND A 33 -6.882 6.183 -0.969 1.00 11.44 N HETATM 479 CE2 MND A 33 -6.889 6.507 -2.385 1.00 1.22 C HETATM 480 C MND A 33 -6.512 2.784 -0.069 1.00 21.12 C HETATM 481 O MND A 33 -7.643 2.439 0.292 1.00 44.52 O HETATM 0 HE23 MND A 33 -6.110 7.241 -2.594 1.00 1.22 H new HETATM 0 HE22 MND A 33 -6.702 5.604 -2.966 1.00 1.22 H new HETATM 0 HE21 MND A 33 -7.860 6.920 -2.659 1.00 1.22 H new HETATM 0 HD2 MND A 33 -7.722 6.362 -0.419 1.00 11.44 H new HETATM 0 HB3 MND A 33 -7.031 5.088 1.325 1.00 22.01 H new HETATM 0 HB2 MND A 33 -5.379 5.502 1.741 1.00 22.01 H new HETATM 0 HA MND A 33 -4.574 3.454 0.549 1.00 52.24 H new ATOM 490 N ILE A 34 -6.069 2.588 -1.309 1.00 14.32 N ATOM 491 CA ILE A 34 -6.848 1.906 -2.332 1.00 61.31 C ATOM 492 C ILE A 34 -6.527 0.403 -2.360 1.00 32.13 C ATOM 493 O ILE A 34 -5.395 -0.018 -2.117 1.00 4.32 O ATOM 494 CB ILE A 34 -6.693 2.631 -3.690 1.00 44.20 C ATOM 495 CG1 ILE A 34 -7.535 1.954 -4.793 1.00 42.24 C ATOM 496 CG2 ILE A 34 -5.231 2.786 -4.116 1.00 13.13 C ATOM 497 CD1 ILE A 34 -7.733 2.831 -6.032 1.00 45.42 C ATOM 0 H ILE A 34 -5.153 2.901 -1.631 1.00 14.32 H new ATOM 0 HA ILE A 34 -7.909 1.957 -2.089 1.00 61.31 H new ATOM 0 HB ILE A 34 -7.081 3.640 -3.546 1.00 44.20 H new ATOM 0 HG12 ILE A 34 -7.051 1.023 -5.089 1.00 42.24 H new ATOM 0 HG13 ILE A 34 -8.510 1.690 -4.384 1.00 42.24 H new ATOM 0 HG21 ILE A 34 -5.184 3.301 -5.075 1.00 13.13 H new ATOM 0 HG22 ILE A 34 -4.693 3.366 -3.366 1.00 13.13 H new ATOM 0 HG23 ILE A 34 -4.773 1.801 -4.210 1.00 13.13 H new ATOM 0 HD11 ILE A 34 -8.333 2.293 -6.766 1.00 45.42 H new ATOM 0 HD12 ILE A 34 -8.245 3.751 -5.749 1.00 45.42 H new ATOM 0 HD13 ILE A 34 -6.762 3.074 -6.465 1.00 45.42 H new HETATM 509 N MND A 35 -7.492 -0.405 -2.786 1.00 61.12 N HETATM 510 CA MND A 35 -7.388 -1.858 -2.904 1.00 75.30 C HETATM 511 CB MND A 35 -7.637 -2.258 -4.358 1.00 34.41 C HETATM 512 CG MND A 35 -7.572 -3.768 -4.529 1.00 64.41 C HETATM 513 OD1 MND A 35 -6.486 -4.344 -4.644 1.00 14.14 O HETATM 514 ND2 MND A 35 -8.722 -4.437 -4.504 1.00 33.53 N HETATM 515 CE2 MND A 35 -8.834 -5.878 -4.642 1.00 63.44 C HETATM 516 C MND A 35 -8.420 -2.398 -1.925 1.00 22.42 C HETATM 517 O MND A 35 -9.600 -2.065 -2.063 1.00 13.40 O HETATM 0 HE23 MND A 35 -8.423 -6.184 -5.604 1.00 63.44 H new HETATM 0 HE22 MND A 35 -8.280 -6.365 -3.839 1.00 63.44 H new HETATM 0 HE21 MND A 35 -9.883 -6.168 -4.587 1.00 63.44 H new HETATM 0 HD2 MND A 35 -9.582 -3.902 -4.380 1.00 33.53 H new HETATM 0 HB3 MND A 35 -8.614 -1.895 -4.676 1.00 34.41 H new HETATM 0 HB2 MND A 35 -6.896 -1.784 -5.001 1.00 34.41 H new HETATM 0 HA MND A 35 -6.406 -2.264 -2.660 1.00 75.30 H new ATOM 526 N VAL A 36 -8.000 -3.178 -0.927 1.00 24.42 N ATOM 527 CA VAL A 36 -8.909 -3.677 0.105 1.00 41.04 C ATOM 528 C VAL A 36 -8.429 -3.112 1.441 1.00 13.41 C ATOM 529 O VAL A 36 -7.219 -2.992 1.676 1.00 1.50 O ATOM 530 CB VAL A 36 -9.162 -5.194 0.083 1.00 24.30 C ATOM 531 CG1 VAL A 36 -9.530 -5.667 -1.326 1.00 51.31 C ATOM 532 CG2 VAL A 36 -7.973 -6.007 0.593 1.00 20.43 C ATOM 0 H VAL A 36 -7.032 -3.478 -0.812 1.00 24.42 H new ATOM 0 HA VAL A 36 -9.918 -3.317 -0.097 1.00 41.04 H new ATOM 0 HB VAL A 36 -9.996 -5.367 0.763 1.00 24.30 H new ATOM 0 HG11 VAL A 36 -9.704 -6.743 -1.315 1.00 51.31 H new ATOM 0 HG12 VAL A 36 -10.435 -5.157 -1.656 1.00 51.31 H new ATOM 0 HG13 VAL A 36 -8.714 -5.439 -2.011 1.00 51.31 H new ATOM 0 HG21 VAL A 36 -8.214 -7.069 0.552 1.00 20.43 H new ATOM 0 HG22 VAL A 36 -7.102 -5.809 -0.031 1.00 20.43 H new ATOM 0 HG23 VAL A 36 -7.753 -5.724 1.622 1.00 20.43 H new HETATM 542 O HTN A 37 -11.227 -1.235 3.909 1.00 33.23 O HETATM 543 C HTN A 37 -10.007 -1.055 3.862 1.00 75.21 C HETATM 544 CE HTN A 37 -9.537 -1.518 8.209 1.00 21.15 C HETATM 545 N HTN A 37 -9.371 -2.805 2.330 1.00 53.04 N HETATM 546 CA HTN A 37 -9.069 -2.225 3.627 1.00 3.44 C HETATM 547 CB HTN A 37 -9.156 -3.229 4.770 1.00 31.45 C HETATM 548 OG HTN A 37 -8.159 -4.227 4.612 1.00 33.24 O HETATM 549 CG HTN A 37 -8.809 -2.476 6.061 1.00 71.24 C HETATM 550 OD1 HTN A 37 -7.652 -2.078 6.207 1.00 10.42 O HETATM 551 ND2 HTN A 37 -9.745 -2.275 6.978 1.00 5.52 N HETATM 0 HD22 HTN A 37 -10.669 -2.674 6.813 1.00 5.52 H new HETATM 0 HOG HTN A 37 -7.306 -3.895 4.962 1.00 33.24 H new HETATM 0 HE3 HTN A 37 -8.749 -1.989 8.797 1.00 21.15 H new HETATM 0 HE2 HTN A 37 -9.245 -0.497 7.963 1.00 21.15 H new HETATM 0 HE1 HTN A 37 -10.461 -1.502 8.787 1.00 21.15 H new HETATM 0 HB3 HTN A 37 -10.149 -3.679 4.790 1.00 31.45 H new HETATM 0 HA HTN A 37 -8.033 -1.888 3.613 1.00 3.44 H new HETATM 0 H HTN A 37 -10.114 -2.409 1.755 1.00 53.04 H new ATOM 560 N ALA A 38 -9.439 0.126 4.081 1.00 63.22 N ATOM 561 CA ALA A 38 -10.187 1.341 4.302 1.00 62.44 C ATOM 562 C ALA A 38 -9.520 2.441 3.489 1.00 70.55 C ATOM 563 O ALA A 38 -8.322 2.702 3.635 1.00 44.44 O ATOM 564 CB ALA A 38 -10.274 1.665 5.787 1.00 64.53 C ATOM 0 H ALA A 38 -8.428 0.259 4.109 1.00 63.22 H new ATOM 0 HA ALA A 38 -11.220 1.233 3.971 1.00 62.44 H new ATOM 0 HB1 ALA A 38 -10.842 2.585 5.926 1.00 64.53 H new ATOM 0 HB2 ALA A 38 -10.772 0.848 6.309 1.00 64.53 H new ATOM 0 HB3 ALA A 38 -9.270 1.795 6.191 1.00 64.53 H new HETATM 570 N MND A 39 -10.333 3.106 2.679 1.00 40.22 N HETATM 571 CA MND A 39 -9.974 4.185 1.775 1.00 53.12 C HETATM 572 CB MND A 39 -10.064 5.548 2.469 1.00 25.32 C HETATM 573 CG MND A 39 -9.513 6.655 1.564 1.00 3.04 C HETATM 574 OD1 MND A 39 -8.389 7.104 1.762 1.00 52.32 O HETATM 575 ND2 MND A 39 -10.234 7.079 0.522 1.00 71.11 N HETATM 576 CE2 MND A 39 -9.746 7.949 -0.540 1.00 11.13 C HETATM 577 C MND A 39 -10.914 4.085 0.578 1.00 54.02 C HETATM 578 O MND A 39 -12.015 4.652 0.614 1.00 11.23 O HETATM 0 HE23 MND A 39 -9.418 8.897 -0.112 1.00 11.13 H new HETATM 0 HE22 MND A 39 -8.908 7.470 -1.046 1.00 11.13 H new HETATM 0 HE21 MND A 39 -10.546 8.132 -1.257 1.00 11.13 H new HETATM 0 HD2 MND A 39 -11.204 6.769 0.465 1.00 71.11 H new HETATM 0 HB3 MND A 39 -11.101 5.763 2.725 1.00 25.32 H new HETATM 0 HB2 MND A 39 -9.504 5.523 3.404 1.00 25.32 H new HETATM 0 HA MND A 39 -8.938 4.094 1.449 1.00 53.12 H new ATOM 587 N VAL A 40 -10.511 3.364 -0.469 1.00 64.53 N ATOM 588 CA VAL A 40 -11.328 3.174 -1.664 1.00 41.23 C ATOM 589 C VAL A 40 -11.095 1.763 -2.236 1.00 53.33 C ATOM 590 O VAL A 40 -10.002 1.207 -2.109 1.00 51.31 O ATOM 591 CB VAL A 40 -11.135 4.354 -2.647 1.00 70.31 C ATOM 592 CG1 VAL A 40 -9.681 4.573 -3.060 1.00 44.14 C ATOM 593 CG2 VAL A 40 -11.984 4.197 -3.916 1.00 41.42 C ATOM 0 H VAL A 40 -9.606 2.895 -0.510 1.00 64.53 H new ATOM 0 HA VAL A 40 -12.391 3.204 -1.425 1.00 41.23 H new ATOM 0 HB VAL A 40 -11.467 5.228 -2.087 1.00 70.31 H new ATOM 0 HG11 VAL A 40 -9.621 5.415 -3.749 1.00 44.14 H new ATOM 0 HG12 VAL A 40 -9.079 4.784 -2.176 1.00 44.14 H new ATOM 0 HG13 VAL A 40 -9.303 3.676 -3.550 1.00 44.14 H new ATOM 0 HG21 VAL A 40 -11.815 5.049 -4.575 1.00 41.42 H new ATOM 0 HG22 VAL A 40 -11.702 3.279 -4.431 1.00 41.42 H new ATOM 0 HG23 VAL A 40 -13.039 4.152 -3.645 1.00 41.42 H new HETATM 603 N DSN A 41 -12.121 1.144 -2.827 1.00 15.52 N HETATM 604 CA DSN A 41 -12.033 -0.197 -3.403 1.00 11.11 C HETATM 605 C DSN A 41 -13.036 -1.141 -2.724 1.00 24.24 C HETATM 606 O DSN A 41 -14.250 -1.054 -2.959 1.00 61.44 O HETATM 607 CB DSN A 41 -12.184 -0.144 -4.927 1.00 73.54 C HETATM 608 OG DSN A 41 -11.170 0.659 -5.518 1.00 42.33 O HETATM 0 HG DSN A 41 -11.290 0.674 -6.491 1.00 42.33 H new HETATM 0 HB3 DSN A 41 -12.135 -1.154 -5.335 1.00 73.54 H new HETATM 0 HB2 DSN A 41 -13.165 0.257 -5.184 1.00 73.54 H new HETATM 0 HA DSN A 41 -11.042 -0.608 -3.210 1.00 11.11 H new ATOM 614 N VAL A 42 -12.539 -1.996 -1.824 1.00 45.41 N ATOM 615 CA VAL A 42 -13.375 -2.950 -1.115 1.00 34.31 C ATOM 616 C VAL A 42 -13.065 -2.948 0.380 1.00 3.23 C ATOM 617 O VAL A 42 -11.979 -3.315 0.824 1.00 23.33 O ATOM 618 CB VAL A 42 -13.275 -4.366 -1.722 1.00 63.34 C ATOM 619 CG1 VAL A 42 -14.338 -5.275 -1.088 1.00 34.42 C ATOM 620 CG2 VAL A 42 -13.447 -4.383 -3.252 1.00 24.33 C ATOM 0 H VAL A 42 -11.551 -2.041 -1.573 1.00 45.41 H new ATOM 0 HA VAL A 42 -14.410 -2.631 -1.235 1.00 34.31 H new ATOM 0 HB VAL A 42 -12.271 -4.729 -1.505 1.00 63.34 H new ATOM 0 HG11 VAL A 42 -14.266 -6.274 -1.518 1.00 34.42 H new ATOM 0 HG12 VAL A 42 -14.174 -5.330 -0.012 1.00 34.42 H new ATOM 0 HG13 VAL A 42 -15.330 -4.867 -1.284 1.00 34.42 H new ATOM 0 HG21 VAL A 42 -13.366 -5.407 -3.616 1.00 24.33 H new ATOM 0 HG22 VAL A 42 -14.426 -3.982 -3.513 1.00 24.33 H new ATOM 0 HG23 VAL A 42 -12.670 -3.772 -3.712 1.00 24.33 H new HETATM 630 N DSG A 43 -14.066 -2.589 1.170 1.00 50.14 N HETATM 631 CA DSG A 43 -14.030 -2.549 2.614 1.00 3.20 C HETATM 632 C DSG A 43 -14.790 -1.317 3.087 1.00 3.15 C HETATM 633 O DSG A 43 -16.023 -1.338 3.039 1.00 24.40 O HETATM 634 CB DSG A 43 -14.723 -3.834 3.098 1.00 74.12 C HETATM 635 CG DSG A 43 -14.850 -3.896 4.609 1.00 4.25 C HETATM 636 OD1 DSG A 43 -14.046 -4.559 5.251 1.00 35.43 O HETATM 637 ND2 DSG A 43 -15.848 -3.263 5.202 1.00 45.20 N HETATM 0 HD22 DSG A 43 -15.943 -3.298 6.217 1.00 45.20 H new HETATM 0 HD21 DSG A 43 -16.523 -2.740 4.644 1.00 45.20 H new HETATM 0 HB3 DSG A 43 -15.715 -3.898 2.651 1.00 74.12 H new HETATM 0 HB2 DSG A 43 -14.160 -4.699 2.749 1.00 74.12 H new HETATM 0 HA DSG A 43 -13.014 -2.493 3.004 1.00 3.20 H new HETATM 0 H DSG A 43 -14.551 -1.857 0.651 1.00 50.14 H new HETATM 644 N M2S A 44 -14.116 -0.234 3.477 1.00 0.41 N HETATM 645 CA M2S A 44 -14.795 0.968 3.969 1.00 21.02 C HETATM 646 CB M2S A 44 -14.845 0.965 5.546 1.00 40.22 C HETATM 647 CG1 M2S A 44 -13.972 -0.140 6.194 1.00 3.41 C HETATM 648 CG2 M2S A 44 -14.355 2.288 6.176 1.00 2.53 C HETATM 649 CG M2S A 44 -16.338 0.769 5.914 1.00 40.30 C HETATM 650 SD M2S A 44 -16.835 0.273 7.587 1.00 63.41 S HETATM 651 OE M2S A 44 -17.211 -1.490 7.253 1.00 32.14 O HETATM 652 CE M2S A 44 -18.541 0.848 7.517 1.00 60.30 C HETATM 653 C M2S A 44 -14.257 2.246 3.310 1.00 40.44 C HETATM 654 O M2S A 44 -13.050 2.448 3.169 1.00 14.33 O HETATM 0 HG23 M2S A 44 -13.322 2.471 5.881 1.00 2.53 H new HETATM 0 HG22 M2S A 44 -14.982 3.110 5.830 1.00 2.53 H new HETATM 0 HG21 M2S A 44 -14.416 2.218 7.262 1.00 2.53 H new HETATM 0 HG13 M2S A 44 -14.314 -1.118 5.857 1.00 3.41 H new HETATM 0 HG12 M2S A 44 -12.931 0.001 5.903 1.00 3.41 H new HETATM 0 HG11 M2S A 44 -14.056 -0.081 7.279 1.00 3.41 H new HETATM 0 HG3 M2S A 44 -16.846 1.709 5.696 1.00 40.30 H new HETATM 0 HG2 M2S A 44 -16.740 0.023 5.228 1.00 40.30 H new HETATM 0 HE3 M2S A 44 -19.036 0.635 8.465 1.00 60.30 H new HETATM 0 HE2 M2S A 44 -18.556 1.922 7.333 1.00 60.30 H new HETATM 0 HE1 M2S A 44 -19.065 0.335 6.711 1.00 60.30 H new HETATM 0 HA M2S A 44 -15.839 0.954 3.656 1.00 21.02 H new HETATM 668 N DSG A 45 -15.154 3.201 3.059 1.00 33.24 N HETATM 669 CA DSG A 45 -14.869 4.494 2.451 1.00 23.11 C HETATM 670 C DSG A 45 -15.677 4.536 1.163 1.00 12.13 C HETATM 671 O DSG A 45 -16.903 4.684 1.212 1.00 61.01 O HETATM 672 CB DSG A 45 -15.270 5.641 3.393 1.00 23.22 C HETATM 673 CG DSG A 45 -14.304 5.911 4.543 1.00 73.22 C HETATM 674 OD1 DSG A 45 -14.636 6.694 5.433 1.00 22.41 O HETATM 675 ND2 DSG A 45 -13.222 5.164 4.703 1.00 24.43 N HETATM 0 HD22 DSG A 45 -12.582 5.352 5.475 1.00 24.43 H new HETATM 0 HD21 DSG A 45 -13.029 4.401 4.055 1.00 24.43 H new HETATM 0 HB3 DSG A 45 -15.372 6.553 2.805 1.00 23.22 H new HETATM 0 HB2 DSG A 45 -16.252 5.419 3.810 1.00 23.22 H new HETATM 0 HA DSG A 45 -13.804 4.617 2.253 1.00 23.11 H new ATOM 682 N GLN A 46 -15.007 4.506 0.015 1.00 61.33 N ATOM 683 CA GLN A 46 -15.651 4.498 -1.296 1.00 54.03 C ATOM 684 C GLN A 46 -15.474 3.087 -1.846 1.00 14.24 C ATOM 685 O GLN A 46 -14.464 2.435 -1.560 1.00 52.24 O ATOM 686 CB GLN A 46 -15.049 5.548 -2.240 1.00 43.12 C ATOM 687 CG GLN A 46 -15.560 6.963 -1.950 1.00 10.10 C ATOM 688 CD GLN A 46 -14.917 7.588 -0.721 1.00 23.10 C ATOM 689 OE1 GLN A 46 -13.703 7.735 -0.636 1.00 13.44 O ATOM 690 NE2 GLN A 46 -15.690 7.947 0.290 1.00 10.42 N ATOM 0 H GLN A 46 -13.988 4.486 -0.032 1.00 61.33 H new ATOM 0 HA GLN A 46 -16.705 4.760 -1.209 1.00 54.03 H new ATOM 0 HB2 GLN A 46 -13.963 5.532 -2.150 1.00 43.12 H new ATOM 0 HB3 GLN A 46 -15.287 5.284 -3.270 1.00 43.12 H new ATOM 0 HG2 GLN A 46 -15.368 7.597 -2.816 1.00 10.10 H new ATOM 0 HG3 GLN A 46 -16.641 6.932 -1.811 1.00 10.10 H new ATOM 0 HE21 GLN A 46 -16.701 7.828 0.226 1.00 10.42 H new ATOM 0 HE22 GLN A 46 -15.275 8.343 1.133 1.00 10.42 H new HETATM 699 N 2TL A 47 -16.403 2.630 -2.677 1.00 61.32 N HETATM 700 CA 2TL A 47 -16.336 1.296 -3.239 1.00 64.14 C HETATM 701 CB 2TL A 47 -16.226 1.335 -4.771 1.00 4.44 C HETATM 702 OG1 2TL A 47 -16.890 2.457 -5.309 1.00 33.21 O HETATM 703 CG2 2TL A 47 -16.728 0.073 -5.462 1.00 5.11 C HETATM 704 C 2TL A 47 -17.493 0.477 -2.695 1.00 54.35 C HETATM 705 O 2TL A 47 -18.642 0.933 -2.698 1.00 41.44 O HETATM 0 HG23 2TL A 47 -16.148 -0.784 -5.120 1.00 5.11 H new HETATM 0 HG22 2TL A 47 -17.780 -0.081 -5.220 1.00 5.11 H new HETATM 0 HG21 2TL A 47 -16.616 0.180 -6.541 1.00 5.11 H new HETATM 0 HG1 2TL A 47 -16.800 2.454 -6.285 1.00 33.21 H new HETATM 0 HB 2TL A 47 -15.157 1.406 -4.970 1.00 4.44 H new HETATM 0 HA 2TL A 47 -15.422 0.791 -2.927 1.00 64.14 H new ATOM 713 N THR A 48 -17.191 -0.739 -2.249 1.00 54.45 N ATOM 714 CA THR A 48 -18.198 -1.648 -1.709 1.00 42.22 C ATOM 715 C THR A 48 -17.735 -2.252 -0.384 1.00 32.51 C ATOM 716 O THR A 48 -16.528 -2.380 -0.181 1.00 22.35 O ATOM 717 CB THR A 48 -18.577 -2.678 -2.789 1.00 10.54 C ATOM 718 OG1 THR A 48 -19.602 -3.526 -2.315 1.00 54.32 O ATOM 719 CG2 THR A 48 -17.399 -3.532 -3.272 1.00 60.34 C ATOM 720 OXT THR A 48 -18.583 -2.564 0.448 1.00 32.12 O ATOM 0 H THR A 48 -16.245 -1.121 -2.251 1.00 54.45 H new ATOM 0 HA THR A 48 -19.111 -1.108 -1.459 1.00 42.22 H new ATOM 0 HB THR A 48 -18.920 -2.098 -3.646 1.00 10.54 H new ATOM 0 HG1 THR A 48 -19.836 -4.176 -3.010 1.00 54.32 H new ATOM 0 HG21 THR A 48 -17.745 -4.233 -4.031 1.00 60.34 H new ATOM 0 HG22 THR A 48 -16.631 -2.886 -3.698 1.00 60.34 H new ATOM 0 HG23 THR A 48 -16.982 -4.085 -2.431 1.00 60.34 H new TER 728 THR A 48