USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, 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 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 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 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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 37:sc= 0.55 USER MOD Single : A 23 DHV OG3 : rot -38:sc= 1.26 USER MOD Single : A 29 HTN OG : rot -150:sc=0.000753 USER MOD Single : A 31 DHV OG3 : rot -55:sc= 0.00125 USER MOD Single : A 37 HTN OG : rot 180:sc= 0.0336 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 X(o=0,f=0) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.936 3.350 4.703 1.00 2.43 C HETATM 2 O1 MHE A 0 19.094 3.777 4.768 1.00 23.24 O HETATM 3 C2 MHE A 0 16.778 3.995 5.236 1.00 3.10 C HETATM 4 O2 MHE A 0 15.782 3.382 5.642 1.00 13.33 O HETATM 5 C3 MHE A 0 16.648 5.433 4.742 1.00 43.02 C HETATM 6 C4 MHE A 0 17.399 6.418 5.652 1.00 24.42 C HETATM 7 C5 MHE A 0 17.685 7.788 5.005 1.00 65.21 C HETATM 8 C6 MHE A 0 16.404 8.455 4.497 1.00 60.12 C HETATM 9 C7 MHE A 0 18.682 7.677 3.842 1.00 71.52 C HETATM 10 C8 MHE A 0 18.311 8.702 6.065 1.00 63.43 C HETATM 0 H8B MHE A 0 17.618 8.820 6.898 1.00 63.43 H new HETATM 0 H8A MHE A 0 19.239 8.259 6.425 1.00 63.43 H new HETATM 0 H8 MHE A 0 18.521 9.677 5.626 1.00 63.43 H new HETATM 0 H7B MHE A 0 19.625 7.270 4.208 1.00 71.52 H new HETATM 0 H7A MHE A 0 18.275 7.017 3.076 1.00 71.52 H new HETATM 0 H7 MHE A 0 18.855 8.665 3.415 1.00 71.52 H new HETATM 0 H6B MHE A 0 15.932 7.816 3.750 1.00 60.12 H new HETATM 0 H6A MHE A 0 15.718 8.607 5.330 1.00 60.12 H new HETATM 0 H6 MHE A 0 16.648 9.418 4.048 1.00 60.12 H new HETATM 0 H4A MHE A 0 16.816 6.573 6.560 1.00 24.42 H new HETATM 0 H4 MHE A 0 18.345 5.967 5.954 1.00 24.42 H new HETATM 0 H3A MHE A 0 17.039 5.506 3.727 1.00 43.02 H new HETATM 0 H3 MHE A 0 15.594 5.709 4.699 1.00 43.02 H new ATOM 24 N GLY A 1 17.469 2.487 3.799 1.00 4.24 N ATOM 25 CA GLY A 1 18.219 2.086 2.622 1.00 64.13 C ATOM 26 C GLY A 1 17.537 2.627 1.375 1.00 40.41 C ATOM 27 O GLY A 1 16.397 3.083 1.459 1.00 72.53 O ATOM 0 H3 GLY A 1 17.936 2.117 4.651 1.00 4.24 H new ATOM 0 HA2 GLY A 1 19.240 2.463 2.683 1.00 64.13 H new ATOM 0 HA3 GLY A 1 18.283 0.999 2.572 1.00 64.13 H new HETATM 31 N I2M A 2 18.208 2.522 0.234 1.00 31.41 N HETATM 32 CA I2M A 2 17.764 2.951 -1.087 1.00 13.11 C HETATM 33 CB I2M A 2 18.577 4.201 -1.569 1.00 24.44 C HETATM 34 CG3 I2M A 2 20.096 3.991 -1.393 1.00 21.10 C HETATM 35 CG2 I2M A 2 18.369 4.466 -3.078 1.00 73.02 C HETATM 36 CG1 I2M A 2 18.208 5.475 -0.761 1.00 2.15 C HETATM 37 CD1 I2M A 2 16.937 6.197 -1.227 1.00 12.10 C HETATM 38 C I2M A 2 17.934 1.744 -2.019 1.00 25.43 C HETATM 39 O I2M A 2 18.961 1.050 -1.959 1.00 23.42 O HETATM 0 HG33 I2M A 2 20.320 3.819 -0.340 1.00 21.10 H new HETATM 0 HG32 I2M A 2 20.414 3.127 -1.977 1.00 21.10 H new HETATM 0 HG31 I2M A 2 20.628 4.878 -1.737 1.00 21.10 H new HETATM 0 HG23 I2M A 2 18.700 3.599 -3.649 1.00 73.02 H new HETATM 0 HG22 I2M A 2 17.312 4.647 -3.273 1.00 73.02 H new HETATM 0 HG21 I2M A 2 18.948 5.340 -3.377 1.00 73.02 H new HETATM 0 HG13 I2M A 2 18.087 5.199 0.287 1.00 2.15 H new HETATM 0 HG12 I2M A 2 19.043 6.173 -0.812 1.00 2.15 H new HETATM 0 HD13 I2M A 2 17.056 6.511 -2.264 1.00 12.10 H new HETATM 0 HD12 I2M A 2 16.085 5.522 -1.148 1.00 12.10 H new HETATM 0 HD11 I2M A 2 16.765 7.072 -0.601 1.00 12.10 H new HETATM 0 HA I2M A 2 16.721 3.267 -1.077 1.00 13.11 H new ATOM 53 N GLY A 3 16.980 1.521 -2.916 1.00 1.04 N ATOM 54 CA GLY A 3 17.039 0.438 -3.891 1.00 13.41 C ATOM 55 C GLY A 3 16.230 -0.781 -3.497 1.00 13.11 C ATOM 56 O GLY A 3 15.204 -0.671 -2.826 1.00 54.33 O ATOM 0 H GLY A 3 16.137 2.091 -2.988 1.00 1.04 H new ATOM 0 HA2 GLY A 3 16.680 0.806 -4.852 1.00 13.41 H new ATOM 0 HA3 GLY A 3 18.079 0.143 -4.031 1.00 13.41 H new HETATM 60 N TBG A 4 16.615 -1.942 -4.025 1.00 11.12 N HETATM 61 CA TBG A 4 15.936 -3.202 -3.748 1.00 62.12 C HETATM 62 CB TBG A 4 16.047 -4.143 -4.987 1.00 13.13 C HETATM 63 CG1 TBG A 4 15.638 -3.401 -6.276 1.00 11.35 C HETATM 64 CG2 TBG A 4 17.465 -4.694 -5.225 1.00 23.02 C HETATM 65 CG3 TBG A 4 15.076 -5.325 -4.836 1.00 3.02 C HETATM 66 C TBG A 4 16.510 -3.780 -2.442 1.00 2.50 C HETATM 67 O TBG A 4 17.713 -3.654 -2.191 1.00 34.44 O HETATM 0 HG33 TBG A 4 15.324 -5.887 -3.935 1.00 3.02 H new HETATM 0 HG32 TBG A 4 14.055 -4.950 -4.760 1.00 3.02 H new HETATM 0 HG31 TBG A 4 15.159 -5.978 -5.705 1.00 3.02 H new HETATM 0 HG23 TBG A 4 18.155 -3.866 -5.386 1.00 23.02 H new HETATM 0 HG22 TBG A 4 17.783 -5.268 -4.354 1.00 23.02 H new HETATM 0 HG21 TBG A 4 17.462 -5.339 -6.103 1.00 23.02 H new HETATM 0 HG13 TBG A 4 14.607 -3.058 -6.187 1.00 11.35 H new HETATM 0 HG12 TBG A 4 16.294 -2.544 -6.426 1.00 11.35 H new HETATM 0 HG11 TBG A 4 15.723 -4.076 -7.127 1.00 11.35 H new HETATM 0 HA TBG A 4 14.866 -3.067 -3.588 1.00 62.12 H new HETATM 0 H TBG A 4 17.067 -1.794 -4.927 1.00 11.12 H new HETATM 79 N TDD A 5 15.678 -4.440 -1.636 1.00 64.23 N HETATM 80 CA TDD A 5 16.046 -5.064 -0.374 1.00 11.14 C HETATM 81 CB TDD A 5 16.016 -6.616 -0.516 1.00 11.33 C HETATM 82 CG1 TDD A 5 16.269 -7.274 0.850 1.00 64.33 C HETATM 83 CG2 TDD A 5 14.690 -7.162 -1.071 1.00 32.52 C HETATM 84 CG3 TDD A 5 17.114 -7.102 -1.483 1.00 42.35 C HETATM 85 C TDD A 5 15.157 -4.486 0.742 1.00 10.50 C HETATM 86 O TDD A 5 13.936 -4.632 0.731 1.00 34.01 O HETATM 0 HG33 TDD A 5 16.956 -6.658 -2.466 1.00 42.35 H new HETATM 0 HG32 TDD A 5 18.091 -6.804 -1.103 1.00 42.35 H new HETATM 0 HG31 TDD A 5 17.072 -8.188 -1.565 1.00 42.35 H new HETATM 0 HG23 TDD A 5 13.874 -6.882 -0.405 1.00 32.52 H new HETATM 0 HG22 TDD A 5 14.510 -6.743 -2.061 1.00 32.52 H new HETATM 0 HG21 TDD A 5 14.745 -8.248 -1.141 1.00 32.52 H new HETATM 0 HG13 TDD A 5 17.245 -6.967 1.226 1.00 64.33 H new HETATM 0 HG12 TDD A 5 15.495 -6.963 1.552 1.00 64.33 H new HETATM 0 HG11 TDD A 5 16.246 -8.358 0.741 1.00 64.33 H new HETATM 0 HA TDD A 5 17.073 -4.833 -0.092 1.00 11.14 H new HETATM 98 N TBG A 6 15.771 -3.756 1.672 1.00 31.24 N HETATM 99 CA TBG A 6 15.127 -3.128 2.823 1.00 63.10 C HETATM 100 CB TBG A 6 15.613 -3.826 4.131 1.00 74.20 C HETATM 101 CG1 TBG A 6 14.894 -5.177 4.304 1.00 71.03 C HETATM 102 CG2 TBG A 6 17.123 -4.155 4.112 1.00 64.11 C HETATM 103 CG3 TBG A 6 15.288 -2.984 5.378 1.00 33.03 C HETATM 104 C TBG A 6 15.390 -1.615 2.745 1.00 33.44 C HETATM 105 O TBG A 6 16.551 -1.192 2.783 1.00 41.53 O HETATM 0 HG33 TBG A 6 15.782 -2.015 5.302 1.00 33.03 H new HETATM 0 HG32 TBG A 6 14.210 -2.837 5.447 1.00 33.03 H new HETATM 0 HG31 TBG A 6 15.641 -3.502 6.269 1.00 33.03 H new HETATM 0 HG23 TBG A 6 17.339 -4.824 3.279 1.00 64.11 H new HETATM 0 HG22 TBG A 6 17.695 -3.234 3.995 1.00 64.11 H new HETATM 0 HG21 TBG A 6 17.402 -4.639 5.048 1.00 64.11 H new HETATM 0 HG13 TBG A 6 13.818 -5.012 4.364 1.00 71.03 H new HETATM 0 HG12 TBG A 6 15.115 -5.819 3.451 1.00 71.03 H new HETATM 0 HG11 TBG A 6 15.239 -5.658 5.219 1.00 71.03 H new HETATM 0 HA TBG A 6 14.044 -3.253 2.823 1.00 63.10 H new HETATM 117 N DAL A 7 14.335 -0.805 2.638 1.00 12.13 N HETATM 118 CA DAL A 7 14.390 0.648 2.550 1.00 50.12 C HETATM 119 CB DAL A 7 14.137 1.256 3.928 1.00 44.41 C HETATM 120 C DAL A 7 13.365 1.165 1.541 1.00 14.44 C HETATM 121 O DAL A 7 12.289 0.580 1.416 1.00 74.00 O HETATM 0 HB3 DAL A 7 13.153 0.952 4.284 1.00 44.41 H new HETATM 0 HB2 DAL A 7 14.899 0.907 4.625 1.00 44.41 H new HETATM 0 HB1 DAL A 7 14.179 2.343 3.859 1.00 44.41 H new HETATM 0 HA DAL A 7 15.381 0.944 2.207 1.00 50.12 H new HETATM 127 N TBG A 8 13.608 2.355 0.987 1.00 61.14 N HETATM 128 CA TBG A 8 12.756 2.997 -0.007 1.00 51.35 C HETATM 129 CB TBG A 8 12.814 4.556 0.119 1.00 71.12 C HETATM 130 CG1 TBG A 8 14.191 5.080 0.560 1.00 54.15 C HETATM 131 CG2 TBG A 8 12.400 5.252 -1.189 1.00 52.43 C HETATM 132 CG3 TBG A 8 11.831 5.056 1.192 1.00 60.43 C HETATM 133 C TBG A 8 13.229 2.414 -1.351 1.00 54.21 C HETATM 134 O TBG A 8 14.421 2.477 -1.675 1.00 72.53 O HETATM 0 HG33 TBG A 8 10.817 4.764 0.921 1.00 60.43 H new HETATM 0 HG32 TBG A 8 12.090 4.617 2.155 1.00 60.43 H new HETATM 0 HG31 TBG A 8 11.889 6.142 1.261 1.00 60.43 H new HETATM 0 HG23 TBG A 8 13.073 4.949 -1.991 1.00 52.43 H new HETATM 0 HG22 TBG A 8 11.379 4.968 -1.445 1.00 52.43 H new HETATM 0 HG21 TBG A 8 12.454 6.333 -1.059 1.00 52.43 H new HETATM 0 HG13 TBG A 8 14.444 4.663 1.535 1.00 54.15 H new HETATM 0 HG12 TBG A 8 14.944 4.782 -0.169 1.00 54.15 H new HETATM 0 HG11 TBG A 8 14.162 6.168 0.627 1.00 54.15 H new HETATM 0 HA TBG A 8 11.693 2.794 0.120 1.00 51.35 H new HETATM 0 H TBG A 8 14.142 2.923 1.645 1.00 61.14 H new HETATM 146 N TDD A 9 12.297 1.876 -2.142 1.00 24.13 N HETATM 147 CA TDD A 9 12.579 1.266 -3.439 1.00 51.21 C HETATM 148 CB TDD A 9 12.504 2.264 -4.637 1.00 31.12 C HETATM 149 CG1 TDD A 9 11.253 3.164 -4.633 1.00 32.32 C HETATM 150 CG2 TDD A 9 13.740 3.181 -4.618 1.00 1.22 C HETATM 151 CG3 TDD A 9 12.573 1.517 -5.986 1.00 13.32 C HETATM 152 C TDD A 9 11.681 0.036 -3.556 1.00 55.04 C HETATM 153 O TDD A 9 10.492 0.148 -3.860 1.00 10.51 O HETATM 0 HG33 TDD A 9 13.511 0.966 -6.049 1.00 13.32 H new HETATM 0 HG32 TDD A 9 11.738 0.821 -6.059 1.00 13.32 H new HETATM 0 HG31 TDD A 9 12.519 2.236 -6.803 1.00 13.32 H new HETATM 0 HG23 TDD A 9 13.765 3.738 -3.682 1.00 1.22 H new HETATM 0 HG22 TDD A 9 14.643 2.577 -4.705 1.00 1.22 H new HETATM 0 HG21 TDD A 9 13.689 3.878 -5.454 1.00 1.22 H new HETATM 0 HG13 TDD A 9 10.358 2.543 -4.678 1.00 32.32 H new HETATM 0 HG12 TDD A 9 11.236 3.759 -3.720 1.00 32.32 H new HETATM 0 HG11 TDD A 9 11.279 3.827 -5.498 1.00 32.32 H new HETATM 0 HA TDD A 9 13.621 0.950 -3.494 1.00 51.21 H new ATOM 165 N ALA A 10 12.229 -1.147 -3.287 1.00 44.14 N ATOM 166 CA ALA A 10 11.471 -2.380 -3.378 1.00 63.23 C ATOM 167 C ALA A 10 11.887 -3.386 -2.315 1.00 61.15 C ATOM 168 O ALA A 10 13.054 -3.406 -1.915 1.00 34.34 O ATOM 169 CB ALA A 10 11.675 -2.965 -4.780 1.00 63.13 C ATOM 0 H ALA A 10 13.201 -1.271 -3.003 1.00 44.14 H new ATOM 0 HA ALA A 10 10.417 -2.162 -3.204 1.00 63.23 H new ATOM 0 HB1 ALA A 10 11.113 -3.895 -4.872 1.00 63.13 H new ATOM 0 HB2 ALA A 10 11.323 -2.253 -5.526 1.00 63.13 H new ATOM 0 HB3 ALA A 10 12.735 -3.164 -4.941 1.00 63.13 H new ATOM 175 N GLY A 11 10.987 -4.336 -2.052 1.00 71.31 N ATOM 176 CA GLY A 11 11.144 -5.417 -1.095 1.00 42.31 C ATOM 177 C GLY A 11 10.350 -5.122 0.166 1.00 3.45 C ATOM 178 O GLY A 11 9.165 -5.459 0.250 1.00 73.14 O ATOM 0 H GLY A 11 10.086 -4.368 -2.529 1.00 71.31 H new ATOM 0 HA2 GLY A 11 10.805 -6.354 -1.536 1.00 42.31 H new ATOM 0 HA3 GLY A 11 12.198 -5.544 -0.848 1.00 42.31 H new ATOM 182 N ALA A 12 10.991 -4.471 1.133 1.00 32.34 N ATOM 183 CA ALA A 12 10.380 -4.118 2.403 1.00 34.44 C ATOM 184 C ALA A 12 10.774 -2.701 2.804 1.00 41.50 C ATOM 185 O ALA A 12 11.865 -2.239 2.458 1.00 3.12 O ATOM 186 CB ALA A 12 10.851 -5.127 3.453 1.00 32.22 C ATOM 0 H ALA A 12 11.963 -4.172 1.051 1.00 32.34 H new ATOM 0 HA ALA A 12 9.294 -4.148 2.320 1.00 34.44 H new ATOM 0 HB1 ALA A 12 10.405 -4.883 4.417 1.00 32.22 H new ATOM 0 HB2 ALA A 12 10.546 -6.130 3.156 1.00 32.22 H new ATOM 0 HB3 ALA A 12 11.937 -5.087 3.535 1.00 32.22 H new HETATM 192 N TDD A 13 9.947 -2.051 3.621 1.00 74.05 N HETATM 193 CA TDD A 13 10.158 -0.698 4.121 1.00 75.11 C HETATM 194 CB TDD A 13 10.247 -0.685 5.676 1.00 70.30 C HETATM 195 CG1 TDD A 13 9.058 -1.368 6.387 1.00 64.11 C HETATM 196 CG2 TDD A 13 11.525 -1.442 6.099 1.00 32.11 C HETATM 197 CG3 TDD A 13 10.380 0.754 6.208 1.00 3.32 C HETATM 198 C TDD A 13 9.113 0.210 3.462 1.00 74.42 C HETATM 199 O TDD A 13 8.001 0.395 3.964 1.00 12.20 O HETATM 0 HG33 TDD A 13 11.283 1.210 5.802 1.00 3.32 H new HETATM 0 HG32 TDD A 13 9.511 1.337 5.903 1.00 3.32 H new HETATM 0 HG31 TDD A 13 10.440 0.735 7.296 1.00 3.32 H new HETATM 0 HG23 TDD A 13 11.476 -2.469 5.738 1.00 32.11 H new HETATM 0 HG22 TDD A 13 12.398 -0.949 5.672 1.00 32.11 H new HETATM 0 HG21 TDD A 13 11.604 -1.443 7.186 1.00 32.11 H new HETATM 0 HG13 TDD A 13 8.132 -0.860 6.117 1.00 64.11 H new HETATM 0 HG12 TDD A 13 9.002 -2.412 6.080 1.00 64.11 H new HETATM 0 HG11 TDD A 13 9.200 -1.314 7.466 1.00 64.11 H new HETATM 0 HA TDD A 13 11.126 -0.286 3.837 1.00 75.11 H new ATOM 211 N ALA A 14 9.484 0.778 2.314 1.00 33.23 N ATOM 212 CA ALA A 14 8.634 1.662 1.540 1.00 1.23 C ATOM 213 C ALA A 14 8.896 1.461 0.049 1.00 2.14 C ATOM 214 O ALA A 14 9.987 1.025 -0.332 1.00 23.42 O ATOM 215 CB ALA A 14 8.922 3.097 1.972 1.00 5.51 C ATOM 0 H ALA A 14 10.402 0.629 1.895 1.00 33.23 H new ATOM 0 HA ALA A 14 7.582 1.441 1.717 1.00 1.23 H new ATOM 0 HB1 ALA A 14 8.293 3.782 1.403 1.00 5.51 H new ATOM 0 HB2 ALA A 14 8.708 3.207 3.035 1.00 5.51 H new ATOM 0 HB3 ALA A 14 9.971 3.329 1.787 1.00 5.51 H new HETATM 221 N MND A 15 7.932 1.787 -0.809 1.00 63.32 N HETATM 222 CA MND A 15 8.081 1.623 -2.251 1.00 44.24 C HETATM 223 CB MND A 15 8.013 2.953 -3.014 1.00 53.20 C HETATM 224 CG MND A 15 6.836 3.861 -2.675 1.00 41.04 C HETATM 225 OD1 MND A 15 6.392 3.916 -1.531 1.00 34.33 O HETATM 226 ND2 MND A 15 6.637 4.902 -3.489 1.00 21.13 N HETATM 227 CE2 MND A 15 5.460 5.751 -3.365 1.00 64.24 C HETATM 228 C MND A 15 7.127 0.559 -2.784 1.00 11.14 C HETATM 229 O MND A 15 5.921 0.632 -2.562 1.00 34.11 O HETATM 0 HE23 MND A 15 4.562 5.150 -3.507 1.00 64.24 H new HETATM 0 HE22 MND A 15 5.441 6.204 -2.374 1.00 64.24 H new HETATM 0 HE21 MND A 15 5.495 6.535 -4.122 1.00 64.24 H new HETATM 0 HD2 MND A 15 7.325 5.107 -4.214 1.00 21.13 H new HETATM 0 HB3 MND A 15 8.935 3.503 -2.828 1.00 53.20 H new HETATM 0 HB2 MND A 15 7.982 2.735 -4.082 1.00 53.20 H new HETATM 0 HA MND A 15 9.090 1.255 -2.436 1.00 44.24 H new HETATM 238 N HVA A 16 7.697 -0.540 -3.290 1.00 21.00 N HETATM 239 CA HVA A 16 6.959 -1.657 -3.870 1.00 32.01 C HETATM 240 CB HVA A 16 7.206 -1.656 -5.400 1.00 14.31 C HETATM 241 CG1 HVA A 16 6.412 -2.785 -6.070 1.00 70.43 C HETATM 242 CG2 HVA A 16 6.882 -0.299 -6.054 1.00 22.42 C HETATM 243 OG3 HVA A 16 8.574 -1.866 -5.669 1.00 32.10 O HETATM 244 C HVA A 16 7.329 -2.986 -3.187 1.00 71.40 C HETATM 245 O HVA A 16 8.444 -3.486 -3.394 1.00 43.54 O HETATM 0 HOG3 HVA A 16 8.940 -2.505 -5.023 1.00 32.10 H new HETATM 0 HG23 HVA A 16 5.833 -0.055 -5.885 1.00 22.42 H new HETATM 0 HG22 HVA A 16 7.510 0.476 -5.614 1.00 22.42 H new HETATM 0 HG21 HVA A 16 7.073 -0.357 -7.126 1.00 22.42 H new HETATM 0 HG13 HVA A 16 6.727 -3.744 -5.660 1.00 70.43 H new HETATM 0 HG12 HVA A 16 5.348 -2.642 -5.882 1.00 70.43 H new HETATM 0 HG11 HVA A 16 6.596 -2.771 -7.144 1.00 70.43 H new HETATM 0 HA HVA A 16 5.889 -1.542 -3.697 1.00 32.01 H new ATOM 255 N GLY A 17 6.409 -3.589 -2.431 1.00 5.22 N ATOM 256 CA GLY A 17 6.638 -4.859 -1.741 1.00 63.23 C ATOM 257 C GLY A 17 5.840 -4.952 -0.443 1.00 44.02 C ATOM 258 O GLY A 17 4.684 -5.384 -0.476 1.00 23.33 O ATOM 0 H GLY A 17 5.476 -3.206 -2.280 1.00 5.22 H new ATOM 0 HA2 GLY A 17 6.361 -5.684 -2.397 1.00 63.23 H new ATOM 0 HA3 GLY A 17 7.700 -4.968 -1.523 1.00 63.23 H new ATOM 262 N ALA A 18 6.435 -4.586 0.696 1.00 23.50 N ATOM 263 CA ALA A 18 5.732 -4.619 1.979 1.00 64.55 C ATOM 264 C ALA A 18 6.137 -3.466 2.891 1.00 42.13 C ATOM 265 O ALA A 18 7.287 -3.359 3.330 1.00 42.23 O ATOM 266 CB ALA A 18 5.906 -5.951 2.699 1.00 52.12 C ATOM 0 H ALA A 18 7.401 -4.264 0.754 1.00 23.50 H new ATOM 0 HA ALA A 18 4.675 -4.502 1.741 1.00 64.55 H new ATOM 0 HB1 ALA A 18 5.366 -5.926 3.646 1.00 52.12 H new ATOM 0 HB2 ALA A 18 5.512 -6.755 2.077 1.00 52.12 H new ATOM 0 HB3 ALA A 18 6.965 -6.126 2.890 1.00 52.12 H new ATOM 272 N GLY A 19 5.146 -2.669 3.267 1.00 24.30 N ATOM 273 CA GLY A 19 5.256 -1.499 4.121 1.00 43.44 C ATOM 274 C GLY A 19 4.441 -0.340 3.545 1.00 71.34 C ATOM 275 O GLY A 19 3.292 -0.545 3.136 1.00 53.14 O ATOM 0 H GLY A 19 4.186 -2.834 2.964 1.00 24.30 H new ATOM 0 HA2 GLY A 19 4.902 -1.738 5.124 1.00 43.44 H new ATOM 0 HA3 GLY A 19 6.302 -1.206 4.214 1.00 43.44 H new HETATM 279 N TBG A 20 4.977 0.885 3.596 1.00 70.25 N HETATM 280 CA TBG A 20 4.286 2.074 3.088 1.00 41.33 C HETATM 281 CB TBG A 20 4.576 3.331 3.958 1.00 52.05 C HETATM 282 CG1 TBG A 20 3.723 4.514 3.467 1.00 11.50 C HETATM 283 CG2 TBG A 20 4.162 3.055 5.416 1.00 4.21 C HETATM 284 CG3 TBG A 20 6.054 3.753 4.010 1.00 3.33 C HETATM 285 C TBG A 20 4.544 2.207 1.576 1.00 33.22 C HETATM 286 O TBG A 20 5.664 2.493 1.148 1.00 52.12 O HETATM 0 HG33 TBG A 20 6.650 2.940 4.425 1.00 3.33 H new HETATM 0 HG32 TBG A 20 6.403 3.981 3.003 1.00 3.33 H new HETATM 0 HG31 TBG A 20 6.158 4.637 4.639 1.00 3.33 H new HETATM 0 HG23 TBG A 20 3.097 2.825 5.455 1.00 4.21 H new HETATM 0 HG22 TBG A 20 4.730 2.208 5.801 1.00 4.21 H new HETATM 0 HG21 TBG A 20 4.365 3.936 6.025 1.00 4.21 H new HETATM 0 HG13 TBG A 20 3.967 4.732 2.427 1.00 11.50 H new HETATM 0 HG12 TBG A 20 2.666 4.258 3.546 1.00 11.50 H new HETATM 0 HG11 TBG A 20 3.930 5.391 4.080 1.00 11.50 H new HETATM 0 HA TBG A 20 3.206 1.965 3.188 1.00 41.33 H new HETATM 0 H TBG A 20 5.563 0.952 4.428 1.00 70.25 H new HETATM 298 N MND A 21 3.514 2.007 0.758 1.00 40.34 N HETATM 299 CA MND A 21 3.590 2.071 -0.704 1.00 71.14 C HETATM 300 CB MND A 21 3.154 3.435 -1.241 1.00 53.42 C HETATM 301 CG MND A 21 3.117 3.460 -2.777 1.00 23.00 C HETATM 302 OD1 MND A 21 4.009 2.927 -3.438 1.00 1.10 O HETATM 303 ND2 MND A 21 2.039 3.980 -3.370 1.00 12.24 N HETATM 304 CE2 MND A 21 1.925 4.174 -4.808 1.00 31.20 C HETATM 305 C MND A 21 2.695 0.978 -1.264 1.00 71.21 C HETATM 306 O MND A 21 1.714 0.597 -0.610 1.00 34.34 O HETATM 0 HE23 MND A 21 2.715 4.843 -5.149 1.00 31.20 H new HETATM 0 HE22 MND A 21 2.020 3.213 -5.313 1.00 31.20 H new HETATM 0 HE21 MND A 21 0.954 4.612 -5.040 1.00 31.20 H new HETATM 0 HD2 MND A 21 1.252 4.256 -2.783 1.00 12.24 H new HETATM 0 HB3 MND A 21 2.167 3.681 -0.850 1.00 53.42 H new HETATM 0 HB2 MND A 21 3.839 4.203 -0.882 1.00 53.42 H new HETATM 0 HA MND A 21 4.625 1.927 -1.015 1.00 71.14 H new HETATM 315 N LMQ A 22 2.980 0.476 -2.466 1.00 52.53 N HETATM 316 CA LMQ A 22 2.150 -0.578 -3.013 1.00 14.24 C HETATM 317 CB LMQ A 22 2.003 -0.595 -4.543 1.00 53.23 C HETATM 318 CB2 LMQ A 22 1.785 0.807 -5.121 1.00 1.30 C HETATM 319 CG LMQ A 22 3.127 -1.290 -5.322 1.00 42.33 C HETATM 320 CD LMQ A 22 2.814 -1.406 -6.805 1.00 11.01 C HETATM 321 OE1 LMQ A 22 3.524 -0.877 -7.655 1.00 21.01 O HETATM 322 NE2 LMQ A 22 1.675 -1.981 -7.145 1.00 51.23 N HETATM 323 C LMQ A 22 2.691 -1.865 -2.420 1.00 30.13 C HETATM 324 O LMQ A 22 3.907 -2.067 -2.335 1.00 21.02 O HETATM 0 HE22 LMQ A 22 1.427 -2.079 -8.130 1.00 51.23 H new HETATM 0 HE21 LMQ A 22 1.043 -2.327 -6.423 1.00 51.23 H new HETATM 0 HB23 LMQ A 22 0.877 1.237 -4.699 1.00 1.30 H new HETATM 0 HB22 LMQ A 22 2.636 1.440 -4.871 1.00 1.30 H new HETATM 0 HB21 LMQ A 22 1.687 0.743 -6.205 1.00 1.30 H new HETATM 0 HG3 LMQ A 22 4.055 -0.733 -5.191 1.00 42.33 H new HETATM 0 HG2 LMQ A 22 3.291 -2.285 -4.909 1.00 42.33 H new HETATM 0 HB3 LMQ A 22 1.113 -1.208 -4.686 1.00 53.23 H new HETATM 0 HA LMQ A 22 1.110 -0.413 -2.730 1.00 14.24 H new HETATM 0 H LMQ A 22 3.425 1.150 -3.089 1.00 52.53 H new HETATM 335 N DHV A 23 1.787 -2.772 -2.097 1.00 34.44 N HETATM 336 CA DHV A 23 2.137 -4.033 -1.491 1.00 3.41 C HETATM 337 CB DHV A 23 2.111 -5.207 -2.505 1.00 3.12 C HETATM 338 CG1 DHV A 23 0.689 -5.554 -2.952 1.00 23.35 C HETATM 339 CG2 DHV A 23 2.944 -4.921 -3.763 1.00 3.42 C HETATM 340 OG3 DHV A 23 2.667 -6.368 -1.927 1.00 62.32 O HETATM 341 C DHV A 23 1.297 -4.216 -0.229 1.00 73.43 C HETATM 342 O DHV A 23 0.182 -3.693 -0.108 1.00 23.23 O HETATM 0 HOG3 DHV A 23 3.430 -6.120 -1.364 1.00 62.32 H new HETATM 0 HG23 DHV A 23 2.552 -4.037 -4.266 1.00 3.42 H new HETATM 0 HG22 DHV A 23 3.982 -4.747 -3.480 1.00 3.42 H new HETATM 0 HG21 DHV A 23 2.890 -5.776 -4.437 1.00 3.42 H new HETATM 0 HG13 DHV A 23 0.095 -5.843 -2.085 1.00 23.35 H new HETATM 0 HG12 DHV A 23 0.235 -4.685 -3.429 1.00 23.35 H new HETATM 0 HG11 DHV A 23 0.722 -6.381 -3.661 1.00 23.35 H new HETATM 0 HA DHV A 23 3.179 -4.030 -1.173 1.00 3.41 H new ATOM 352 N ALA A 24 1.827 -5.012 0.691 1.00 74.45 N ATOM 353 CA ALA A 24 1.191 -5.333 1.951 1.00 1.11 C ATOM 354 C ALA A 24 1.587 -4.332 3.037 1.00 15.24 C ATOM 355 O ALA A 24 2.751 -4.292 3.444 1.00 23.15 O ATOM 356 CB ALA A 24 1.623 -6.745 2.339 1.00 51.04 C ATOM 0 H ALA A 24 2.735 -5.461 0.573 1.00 74.45 H new ATOM 0 HA ALA A 24 0.107 -5.279 1.847 1.00 1.11 H new ATOM 0 HB1 ALA A 24 1.160 -7.019 3.287 1.00 51.04 H new ATOM 0 HB2 ALA A 24 1.310 -7.447 1.566 1.00 51.04 H new ATOM 0 HB3 ALA A 24 2.708 -6.778 2.442 1.00 51.04 H new ATOM 362 N GLY A 25 0.625 -3.567 3.556 1.00 40.45 N ATOM 363 CA GLY A 25 0.890 -2.602 4.609 1.00 22.54 C ATOM 364 C GLY A 25 -0.110 -1.458 4.593 1.00 70.50 C ATOM 365 O GLY A 25 -1.176 -1.562 5.207 1.00 65.40 O ATOM 0 H GLY A 25 -0.350 -3.603 3.257 1.00 40.45 H new ATOM 0 HA2 GLY A 25 0.855 -3.102 5.577 1.00 22.54 H new ATOM 0 HA3 GLY A 25 1.898 -2.205 4.492 1.00 22.54 H new ATOM 369 N GLY A 26 0.294 -0.320 4.032 1.00 51.23 N ATOM 370 CA GLY A 26 -0.539 0.866 3.919 1.00 63.31 C ATOM 371 C GLY A 26 -0.192 1.580 2.623 1.00 65.25 C ATOM 372 O GLY A 26 0.973 1.939 2.436 1.00 30.53 O ATOM 0 H GLY A 26 1.227 -0.199 3.638 1.00 51.23 H new ATOM 0 HA2 GLY A 26 -1.593 0.590 3.928 1.00 63.31 H new ATOM 0 HA3 GLY A 26 -0.375 1.526 4.771 1.00 63.31 H new HETATM 376 N MND A 27 -1.182 1.865 1.778 1.00 0.41 N HETATM 377 CA MND A 27 -0.974 2.542 0.504 1.00 33.12 C HETATM 378 CB MND A 27 -1.256 4.044 0.618 1.00 22.22 C HETATM 379 CG MND A 27 -1.025 4.763 -0.715 1.00 0.23 C HETATM 380 OD1 MND A 27 0.033 4.624 -1.326 1.00 43.24 O HETATM 381 ND2 MND A 27 -1.894 5.700 -1.098 1.00 62.10 N HETATM 382 CE2 MND A 27 -1.776 6.472 -2.326 1.00 70.33 C HETATM 383 C MND A 27 -1.874 1.903 -0.534 1.00 41.44 C HETATM 384 O MND A 27 -3.073 2.185 -0.556 1.00 44.24 O HETATM 0 HE23 MND A 27 -0.840 7.030 -2.316 1.00 70.33 H new HETATM 0 HE22 MND A 27 -1.787 5.798 -3.182 1.00 70.33 H new HETATM 0 HE21 MND A 27 -2.612 7.167 -2.401 1.00 70.33 H new HETATM 0 HD2 MND A 27 -2.692 5.887 -0.491 1.00 62.10 H new HETATM 0 HB3 MND A 27 -2.285 4.198 0.942 1.00 22.22 H new HETATM 0 HB2 MND A 27 -0.613 4.479 1.383 1.00 22.22 H new HETATM 0 HA MND A 27 0.069 2.436 0.206 1.00 33.12 H new ATOM 393 N ILE A 28 -1.330 0.972 -1.321 1.00 45.45 N ATOM 394 CA ILE A 28 -2.078 0.291 -2.374 1.00 25.51 C ATOM 395 C ILE A 28 -1.916 -1.209 -2.202 1.00 53.21 C ATOM 396 O ILE A 28 -0.801 -1.721 -2.302 1.00 43.52 O ATOM 397 CB ILE A 28 -1.638 0.764 -3.775 1.00 4.55 C ATOM 398 CG1 ILE A 28 -1.496 2.310 -3.804 1.00 44.05 C ATOM 399 CG2 ILE A 28 -2.563 0.162 -4.857 1.00 72.34 C ATOM 400 CD1 ILE A 28 -1.662 2.951 -5.175 1.00 34.02 C ATOM 0 H ILE A 28 -0.359 0.671 -1.244 1.00 45.45 H new ATOM 0 HA ILE A 28 -3.135 0.542 -2.288 1.00 25.51 H new ATOM 0 HB ILE A 28 -0.643 0.388 -4.013 1.00 4.55 H new ATOM 0 HG12 ILE A 28 -2.235 2.739 -3.128 1.00 44.05 H new ATOM 0 HG13 ILE A 28 -0.514 2.576 -3.413 1.00 44.05 H new ATOM 0 HG21 ILE A 28 -2.242 0.503 -5.841 1.00 72.34 H new ATOM 0 HG22 ILE A 28 -2.511 -0.926 -4.816 1.00 72.34 H new ATOM 0 HG23 ILE A 28 -3.589 0.483 -4.678 1.00 72.34 H new ATOM 0 HD11 ILE A 28 -1.545 4.031 -5.088 1.00 34.02 H new ATOM 0 HD12 ILE A 28 -0.906 2.558 -5.855 1.00 34.02 H new ATOM 0 HD13 ILE A 28 -2.654 2.724 -5.565 1.00 34.02 H new HETATM 412 O HTN A 29 -5.168 -3.984 -1.182 1.00 22.32 O HETATM 413 C HTN A 29 -3.982 -3.866 -0.860 1.00 21.22 C HETATM 414 CE HTN A 29 -1.848 -7.534 -4.429 1.00 40.54 C HETATM 415 N HTN A 29 -3.015 -1.940 -2.040 1.00 71.44 N HETATM 416 CA HTN A 29 -2.939 -3.391 -1.864 1.00 71.31 C HETATM 417 CB HTN A 29 -3.075 -4.108 -3.210 1.00 12.01 C HETATM 418 OG HTN A 29 -2.219 -3.525 -4.187 1.00 33.14 O HETATM 419 CG HTN A 29 -2.690 -5.592 -3.113 1.00 31.44 C HETATM 420 OD1 HTN A 29 -2.535 -6.171 -2.041 1.00 43.34 O HETATM 421 ND2 HTN A 29 -2.381 -6.181 -4.259 1.00 71.34 N HETATM 0 HD22 HTN A 29 -2.529 -5.637 -5.109 1.00 71.34 H new HETATM 0 HOG HTN A 29 -2.619 -3.628 -5.076 1.00 33.14 H new HETATM 0 HE3 HTN A 29 -0.897 -7.619 -3.903 1.00 40.54 H new HETATM 0 HE2 HTN A 29 -2.554 -8.257 -4.022 1.00 40.54 H new HETATM 0 HE1 HTN A 29 -1.695 -7.734 -5.489 1.00 40.54 H new HETATM 0 HB3 HTN A 29 -4.122 -4.010 -3.495 1.00 12.01 H new HETATM 0 HA HTN A 29 -1.958 -3.642 -1.460 1.00 71.31 H new HETATM 0 H HTN A 29 -3.705 -1.399 -1.519 1.00 71.44 H new HETATM 430 N TBG A 30 -3.541 -4.134 0.364 1.00 74.23 N HETATM 431 CA TBG A 30 -4.349 -4.586 1.484 1.00 63.22 C HETATM 432 CB TBG A 30 -4.318 -6.141 1.598 1.00 60.11 C HETATM 433 CG1 TBG A 30 -2.889 -6.708 1.709 1.00 30.22 C HETATM 434 CG2 TBG A 30 -5.151 -6.588 2.805 1.00 53.05 C HETATM 435 CG3 TBG A 30 -4.968 -6.824 0.381 1.00 21.34 C HETATM 436 C TBG A 30 -3.793 -3.811 2.690 1.00 45.21 C HETATM 437 O TBG A 30 -2.568 -3.711 2.836 1.00 12.51 O HETATM 0 HG33 TBG A 30 -6.009 -6.510 0.301 1.00 21.34 H new HETATM 0 HG32 TBG A 30 -4.433 -6.540 -0.525 1.00 21.34 H new HETATM 0 HG31 TBG A 30 -4.923 -7.906 0.504 1.00 21.34 H new HETATM 0 HG23 TBG A 30 -4.738 -6.151 3.714 1.00 53.05 H new HETATM 0 HG22 TBG A 30 -6.182 -6.256 2.679 1.00 53.05 H new HETATM 0 HG21 TBG A 30 -5.127 -7.675 2.881 1.00 53.05 H new HETATM 0 HG13 TBG A 30 -2.317 -6.430 0.824 1.00 30.22 H new HETATM 0 HG12 TBG A 30 -2.404 -6.301 2.597 1.00 30.22 H new HETATM 0 HG11 TBG A 30 -2.934 -7.794 1.785 1.00 30.22 H new HETATM 0 HA TBG A 30 -5.415 -4.379 1.385 1.00 63.22 H new HETATM 449 N DHV A 31 -4.664 -3.346 3.588 1.00 32.22 N HETATM 450 CA DHV A 31 -4.297 -2.567 4.765 1.00 34.43 C HETATM 451 CB DHV A 31 -4.118 -3.413 6.061 1.00 41.33 C HETATM 452 CG1 DHV A 31 -5.409 -4.083 6.558 1.00 25.23 C HETATM 453 CG2 DHV A 31 -3.038 -4.497 5.898 1.00 54.01 C HETATM 454 OG3 DHV A 31 -3.659 -2.579 7.106 1.00 62.55 O HETATM 455 C DHV A 31 -5.318 -1.428 4.822 1.00 33.41 C HETATM 456 O DHV A 31 -6.498 -1.647 5.116 1.00 5.20 O HETATM 0 HOG3 DHV A 31 -2.836 -2.126 6.826 1.00 62.55 H new HETATM 0 HG23 DHV A 31 -3.318 -5.171 5.088 1.00 54.01 H new HETATM 0 HG22 DHV A 31 -2.083 -4.027 5.665 1.00 54.01 H new HETATM 0 HG21 DHV A 31 -2.947 -5.062 6.825 1.00 54.01 H new HETATM 0 HG13 DHV A 31 -6.155 -3.319 6.775 1.00 25.23 H new HETATM 0 HG12 DHV A 31 -5.790 -4.754 5.788 1.00 25.23 H new HETATM 0 HG11 DHV A 31 -5.198 -4.652 7.463 1.00 25.23 H new HETATM 0 HA DHV A 31 -3.293 -2.151 4.688 1.00 34.43 H new ATOM 466 N GLY A 32 -4.875 -0.231 4.450 1.00 52.23 N ATOM 467 CA GLY A 32 -5.630 1.012 4.384 1.00 31.13 C ATOM 468 C GLY A 32 -5.185 1.746 3.122 1.00 3.31 C ATOM 469 O GLY A 32 -4.112 1.438 2.584 1.00 20.24 O ATOM 0 H GLY A 32 -3.905 -0.097 4.166 1.00 52.23 H new ATOM 0 HA2 GLY A 32 -6.701 0.810 4.354 1.00 31.13 H new ATOM 0 HA3 GLY A 32 -5.445 1.621 5.269 1.00 31.13 H new HETATM 473 N MND A 33 -5.992 2.691 2.640 1.00 20.14 N HETATM 474 CA MND A 33 -5.702 3.459 1.435 1.00 33.11 C HETATM 475 CB MND A 33 -5.962 4.951 1.648 1.00 41.12 C HETATM 476 CG MND A 33 -5.268 5.713 0.529 1.00 63.31 C HETATM 477 OD1 MND A 33 -4.102 6.068 0.688 1.00 2.03 O HETATM 478 ND2 MND A 33 -5.893 5.829 -0.643 1.00 24.52 N HETATM 479 CE2 MND A 33 -5.320 6.461 -1.824 1.00 24.24 C HETATM 480 C MND A 33 -6.564 2.917 0.302 1.00 14.55 C HETATM 481 O MND A 33 -7.792 2.851 0.435 1.00 35.43 O HETATM 0 HE23 MND A 33 -5.081 7.501 -1.601 1.00 24.24 H new HETATM 0 HE22 MND A 33 -4.411 5.934 -2.113 1.00 24.24 H new HETATM 0 HE21 MND A 33 -6.039 6.421 -2.643 1.00 24.24 H new HETATM 0 HD2 MND A 33 -6.837 5.449 -0.718 1.00 24.52 H new HETATM 0 HB3 MND A 33 -7.033 5.156 1.642 1.00 41.12 H new HETATM 0 HB2 MND A 33 -5.582 5.269 2.619 1.00 41.12 H new HETATM 0 HA MND A 33 -4.646 3.354 1.184 1.00 33.11 H new HETATM 0 H MND A 33 -6.324 3.166 3.480 1.00 20.14 H new ATOM 490 N ILE A 34 -5.948 2.435 -0.771 1.00 74.35 N ATOM 491 CA ILE A 34 -6.639 1.876 -1.918 1.00 62.25 C ATOM 492 C ILE A 34 -6.355 0.375 -2.008 1.00 70.32 C ATOM 493 O ILE A 34 -5.265 -0.094 -1.671 1.00 51.02 O ATOM 494 CB ILE A 34 -6.315 2.697 -3.185 1.00 62.32 C ATOM 495 CG1 ILE A 34 -6.918 2.025 -4.443 1.00 63.40 C ATOM 496 CG2 ILE A 34 -4.821 2.974 -3.362 1.00 32.31 C ATOM 497 CD1 ILE A 34 -6.964 2.923 -5.681 1.00 20.41 C ATOM 0 H ILE A 34 -4.933 2.423 -0.866 1.00 74.35 H new ATOM 0 HA ILE A 34 -7.721 1.955 -1.808 1.00 62.25 H new ATOM 0 HB ILE A 34 -6.784 3.672 -3.051 1.00 62.32 H new ATOM 0 HG12 ILE A 34 -6.336 1.134 -4.678 1.00 63.40 H new ATOM 0 HG13 ILE A 34 -7.930 1.693 -4.212 1.00 63.40 H new ATOM 0 HG21 ILE A 34 -4.664 3.555 -4.271 1.00 32.31 H new ATOM 0 HG22 ILE A 34 -4.451 3.536 -2.504 1.00 32.31 H new ATOM 0 HG23 ILE A 34 -4.282 2.029 -3.437 1.00 32.31 H new ATOM 0 HD11 ILE A 34 -7.400 2.372 -6.514 1.00 20.41 H new ATOM 0 HD12 ILE A 34 -7.572 3.803 -5.470 1.00 20.41 H new ATOM 0 HD13 ILE A 34 -5.953 3.235 -5.942 1.00 20.41 H new HETATM 509 N MND A 35 -7.334 -0.396 -2.466 1.00 71.11 N HETATM 510 CA MND A 35 -7.246 -1.841 -2.631 1.00 22.53 C HETATM 511 CB MND A 35 -7.397 -2.176 -4.114 1.00 1.11 C HETATM 512 CG MND A 35 -7.445 -3.678 -4.354 1.00 20.30 C HETATM 513 OD1 MND A 35 -6.455 -4.280 -4.771 1.00 64.12 O HETATM 514 ND2 MND A 35 -8.577 -4.318 -4.054 1.00 2.11 N HETATM 515 CE2 MND A 35 -8.718 -5.765 -4.070 1.00 71.04 C HETATM 516 C MND A 35 -8.320 -2.442 -1.729 1.00 23.50 C HETATM 517 O MND A 35 -9.510 -2.295 -2.016 1.00 60.24 O HETATM 0 HE23 MND A 35 -8.507 -6.140 -5.072 1.00 71.04 H new HETATM 0 HE22 MND A 35 -8.017 -6.207 -3.362 1.00 71.04 H new HETATM 0 HE21 MND A 35 -9.736 -6.035 -3.788 1.00 71.04 H new HETATM 0 HD2 MND A 35 -9.391 -3.759 -3.798 1.00 2.11 H new HETATM 0 HB3 MND A 35 -8.308 -1.717 -4.499 1.00 1.11 H new HETATM 0 HB2 MND A 35 -6.564 -1.746 -4.670 1.00 1.11 H new HETATM 0 HA MND A 35 -6.285 -2.262 -2.335 1.00 22.53 H new ATOM 526 N VAL A 36 -7.908 -3.007 -0.594 1.00 54.20 N ATOM 527 CA VAL A 36 -8.783 -3.597 0.413 1.00 55.02 C ATOM 528 C VAL A 36 -8.494 -2.878 1.729 1.00 41.11 C ATOM 529 O VAL A 36 -7.367 -2.950 2.228 1.00 4.35 O ATOM 530 CB VAL A 36 -8.585 -5.116 0.560 1.00 51.55 C ATOM 531 CG1 VAL A 36 -9.693 -5.731 1.421 1.00 74.41 C ATOM 532 CG2 VAL A 36 -8.582 -5.840 -0.786 1.00 13.33 C ATOM 0 H VAL A 36 -6.921 -3.067 -0.344 1.00 54.20 H new ATOM 0 HA VAL A 36 -9.823 -3.470 0.111 1.00 55.02 H new ATOM 0 HB VAL A 36 -7.612 -5.244 1.034 1.00 51.55 H new ATOM 0 HG11 VAL A 36 -9.531 -6.805 1.510 1.00 74.41 H new ATOM 0 HG12 VAL A 36 -9.677 -5.278 2.412 1.00 74.41 H new ATOM 0 HG13 VAL A 36 -10.661 -5.548 0.954 1.00 74.41 H new ATOM 0 HG21 VAL A 36 -8.439 -6.908 -0.624 1.00 13.33 H new ATOM 0 HG22 VAL A 36 -9.534 -5.674 -1.291 1.00 13.33 H new ATOM 0 HG23 VAL A 36 -7.771 -5.455 -1.404 1.00 13.33 H new HETATM 542 O HTN A 37 -11.298 -0.206 2.802 1.00 13.24 O HETATM 543 C HTN A 37 -10.266 -0.231 3.481 1.00 22.11 C HETATM 544 CE HTN A 37 -8.347 -1.043 7.949 1.00 33.31 C HETATM 545 N HTN A 37 -9.510 -2.234 2.301 1.00 41.21 N HETATM 546 CA HTN A 37 -9.412 -1.495 3.551 1.00 52.52 C HETATM 547 CB HTN A 37 -9.849 -2.403 4.710 1.00 52.21 C HETATM 548 OG HTN A 37 -8.954 -3.504 4.827 1.00 71.31 O HETATM 549 CG HTN A 37 -9.827 -1.670 6.055 1.00 70.33 C HETATM 550 OD1 HTN A 37 -10.811 -1.113 6.529 1.00 1.35 O HETATM 551 ND2 HTN A 37 -8.651 -1.660 6.665 1.00 5.12 N HETATM 0 HD22 HTN A 37 -7.882 -2.131 6.188 1.00 5.12 H new HETATM 0 HOG HTN A 37 -9.237 -4.078 5.569 1.00 71.31 H new HETATM 0 HE3 HTN A 37 -8.550 0.027 7.896 1.00 33.31 H new HETATM 0 HE2 HTN A 37 -8.967 -1.492 8.725 1.00 33.31 H new HETATM 0 HE1 HTN A 37 -7.295 -1.201 8.189 1.00 33.31 H new HETATM 0 HB3 HTN A 37 -10.865 -2.728 4.485 1.00 52.21 H new HETATM 0 HA HTN A 37 -8.380 -1.188 3.721 1.00 52.52 H new HETATM 0 H HTN A 37 -10.092 -1.878 1.543 1.00 41.21 H new ATOM 560 N ALA A 38 -9.880 0.799 4.236 1.00 52.12 N ATOM 561 CA ALA A 38 -10.581 2.067 4.271 1.00 65.15 C ATOM 562 C ALA A 38 -9.905 3.042 3.312 1.00 65.34 C ATOM 563 O ALA A 38 -8.696 3.260 3.410 1.00 2.45 O ATOM 564 CB ALA A 38 -10.561 2.635 5.691 1.00 53.10 C ATOM 0 H ALA A 38 -9.062 0.768 4.844 1.00 52.12 H new ATOM 0 HA ALA A 38 -11.617 1.918 3.967 1.00 65.15 H new ATOM 0 HB1 ALA A 38 -11.090 3.588 5.709 1.00 53.10 H new ATOM 0 HB2 ALA A 38 -11.050 1.936 6.369 1.00 53.10 H new ATOM 0 HB3 ALA A 38 -9.529 2.787 6.008 1.00 53.10 H new HETATM 570 N MND A 39 -10.702 3.670 2.451 1.00 13.11 N HETATM 571 CA MND A 39 -10.284 4.658 1.463 1.00 44.44 C HETATM 572 CB MND A 39 -10.513 6.060 2.057 1.00 54.31 C HETATM 573 CG MND A 39 -9.680 7.159 1.399 1.00 65.33 C HETATM 574 OD1 MND A 39 -9.210 8.047 2.107 1.00 12.31 O HETATM 575 ND2 MND A 39 -9.474 7.166 0.074 1.00 23.31 N HETATM 576 CE2 MND A 39 -8.471 8.013 -0.571 1.00 41.02 C HETATM 577 C MND A 39 -11.051 4.431 0.154 1.00 23.31 C HETATM 578 O MND A 39 -12.010 5.159 -0.139 1.00 32.40 O HETATM 0 HE23 MND A 39 -8.691 9.060 -0.364 1.00 41.02 H new HETATM 0 HE22 MND A 39 -7.483 7.767 -0.183 1.00 41.02 H new HETATM 0 HE21 MND A 39 -8.490 7.844 -1.648 1.00 41.02 H new HETATM 0 HD2 MND A 39 -10.042 6.553 -0.510 1.00 23.31 H new HETATM 0 HB3 MND A 39 -11.569 6.314 1.964 1.00 54.31 H new HETATM 0 HB2 MND A 39 -10.284 6.034 3.122 1.00 54.31 H new HETATM 0 HA MND A 39 -9.225 4.562 1.225 1.00 44.44 H new ATOM 587 N VAL A 40 -10.528 3.593 -0.744 1.00 73.12 N ATOM 588 CA VAL A 40 -11.213 3.293 -2.005 1.00 5.01 C ATOM 589 C VAL A 40 -10.948 1.843 -2.450 1.00 10.45 C ATOM 590 O VAL A 40 -9.806 1.389 -2.391 1.00 54.03 O ATOM 591 CB VAL A 40 -10.929 4.385 -3.066 1.00 32.31 C ATOM 592 CG1 VAL A 40 -9.437 4.632 -3.296 1.00 4.00 C ATOM 593 CG2 VAL A 40 -11.617 4.086 -4.406 1.00 72.11 C ATOM 0 H VAL A 40 -9.637 3.112 -0.623 1.00 73.12 H new ATOM 0 HA VAL A 40 -12.292 3.335 -1.856 1.00 5.01 H new ATOM 0 HB VAL A 40 -11.354 5.298 -2.648 1.00 32.31 H new ATOM 0 HG11 VAL A 40 -9.309 5.408 -4.051 1.00 4.00 H new ATOM 0 HG12 VAL A 40 -8.973 4.953 -2.363 1.00 4.00 H new ATOM 0 HG13 VAL A 40 -8.964 3.711 -3.638 1.00 4.00 H new ATOM 0 HG21 VAL A 40 -11.388 4.880 -5.117 1.00 72.11 H new ATOM 0 HG22 VAL A 40 -11.256 3.134 -4.796 1.00 72.11 H new ATOM 0 HG23 VAL A 40 -12.695 4.032 -4.257 1.00 72.11 H new HETATM 603 N DSN A 41 -11.961 1.120 -2.942 1.00 41.05 N HETATM 604 CA DSN A 41 -11.812 -0.255 -3.413 1.00 25.41 C HETATM 605 C DSN A 41 -12.866 -1.178 -2.786 1.00 52.32 C HETATM 606 O DSN A 41 -14.019 -1.220 -3.235 1.00 0.25 O HETATM 607 CB DSN A 41 -11.812 -0.249 -4.950 1.00 63.11 C HETATM 608 OG DSN A 41 -11.104 -1.356 -5.480 1.00 53.21 O HETATM 0 HG DSN A 41 -11.126 -1.320 -6.459 1.00 53.21 H new HETATM 0 HB3 DSN A 41 -12.839 -0.267 -5.314 1.00 63.11 H new HETATM 0 HB2 DSN A 41 -11.362 0.676 -5.310 1.00 63.11 H new HETATM 0 HA DSN A 41 -10.858 -0.671 -3.088 1.00 25.41 H new HETATM 0 H DSN A 41 -12.700 1.355 -2.279 1.00 41.05 H new ATOM 614 N VAL A 42 -12.481 -1.920 -1.746 1.00 3.11 N ATOM 615 CA VAL A 42 -13.345 -2.846 -1.023 1.00 42.13 C ATOM 616 C VAL A 42 -13.088 -2.675 0.475 1.00 34.52 C ATOM 617 O VAL A 42 -11.979 -2.924 0.949 1.00 45.50 O ATOM 618 CB VAL A 42 -13.108 -4.303 -1.481 1.00 25.03 C ATOM 619 CG1 VAL A 42 -14.115 -5.243 -0.797 1.00 54.14 C ATOM 620 CG2 VAL A 42 -13.243 -4.490 -3.001 1.00 20.22 C ATOM 0 H VAL A 42 -11.531 -1.890 -1.375 1.00 3.11 H new ATOM 0 HA VAL A 42 -14.390 -2.622 -1.237 1.00 42.13 H new ATOM 0 HB VAL A 42 -12.083 -4.543 -1.198 1.00 25.03 H new ATOM 0 HG11 VAL A 42 -13.939 -6.267 -1.127 1.00 54.14 H new ATOM 0 HG12 VAL A 42 -13.991 -5.184 0.284 1.00 54.14 H new ATOM 0 HG13 VAL A 42 -15.129 -4.945 -1.063 1.00 54.14 H new ATOM 0 HG21 VAL A 42 -13.065 -5.535 -3.256 1.00 20.22 H new ATOM 0 HG22 VAL A 42 -14.248 -4.206 -3.315 1.00 20.22 H new ATOM 0 HG23 VAL A 42 -12.513 -3.862 -3.511 1.00 20.22 H new HETATM 630 N DSG A 43 -14.122 -2.328 1.241 1.00 1.01 N HETATM 631 CA DSG A 43 -14.046 -2.137 2.684 1.00 51.43 C HETATM 632 C DSG A 43 -14.908 -0.943 3.066 1.00 32.51 C HETATM 633 O DSG A 43 -16.121 -1.085 3.252 1.00 45.31 O HETATM 634 CB DSG A 43 -14.493 -3.406 3.410 1.00 64.51 C HETATM 635 CG DSG A 43 -14.342 -3.251 4.916 1.00 2.11 C HETATM 636 OD1 DSG A 43 -13.330 -2.757 5.393 1.00 51.34 O HETATM 637 ND2 DSG A 43 -15.279 -3.780 5.684 1.00 5.22 N HETATM 0 HD22 DSG A 43 -15.214 -3.697 6.699 1.00 5.22 H new HETATM 0 HD21 DSG A 43 -16.067 -4.271 5.262 1.00 5.22 H new HETATM 0 HB3 DSG A 43 -15.533 -3.623 3.165 1.00 64.51 H new HETATM 0 HB2 DSG A 43 -13.901 -4.254 3.066 1.00 64.51 H new HETATM 0 HA DSG A 43 -13.017 -1.938 2.982 1.00 51.43 H new HETATM 0 H DSG A 43 -14.693 -1.702 0.673 1.00 1.01 H new HETATM 644 N M2S A 44 -14.293 0.231 3.168 1.00 12.31 N HETATM 645 CA M2S A 44 -14.958 1.481 3.505 1.00 15.50 C HETATM 646 CB M2S A 44 -14.883 1.819 5.039 1.00 25.33 C HETATM 647 CG1 M2S A 44 -14.091 0.765 5.850 1.00 52.25 C HETATM 648 CG2 M2S A 44 -14.229 3.185 5.362 1.00 74.34 C HETATM 649 CG M2S A 44 -16.359 1.860 5.496 1.00 32.13 C HETATM 650 SD M2S A 44 -16.782 2.344 7.194 1.00 2.00 S HETATM 651 OE M2S A 44 -16.432 0.780 8.082 1.00 64.42 O HETATM 652 CE M2S A 44 -18.573 2.220 7.021 1.00 61.30 C HETATM 653 C M2S A 44 -14.400 2.550 2.567 1.00 32.41 C HETATM 654 O M2S A 44 -13.236 2.480 2.171 1.00 51.54 O HETATM 0 HG23 M2S A 44 -13.207 3.198 4.984 1.00 74.34 H new HETATM 0 HG22 M2S A 44 -14.801 3.983 4.889 1.00 74.34 H new HETATM 0 HG21 M2S A 44 -14.218 3.337 6.441 1.00 74.34 H new HETATM 0 HG13 M2S A 44 -14.571 -0.208 5.748 1.00 52.25 H new HETATM 0 HG12 M2S A 44 -13.070 0.708 5.473 1.00 52.25 H new HETATM 0 HG11 M2S A 44 -14.074 1.053 6.901 1.00 52.25 H new HETATM 0 HG3 M2S A 44 -16.885 2.541 4.826 1.00 32.13 H new HETATM 0 HG2 M2S A 44 -16.775 0.866 5.331 1.00 32.13 H new HETATM 0 HE3 M2S A 44 -19.049 2.480 7.967 1.00 61.30 H new HETATM 0 HE2 M2S A 44 -18.912 2.905 6.244 1.00 61.30 H new HETATM 0 HE1 M2S A 44 -18.842 1.200 6.747 1.00 61.30 H new HETATM 0 HA M2S A 44 -16.034 1.412 3.344 1.00 15.50 H new HETATM 668 N DSG A 45 -15.138 3.649 2.404 1.00 34.22 N HETATM 669 CA DSG A 45 -14.733 4.730 1.518 1.00 1.12 C HETATM 670 C DSG A 45 -15.533 4.514 0.243 1.00 44.33 C HETATM 671 O DSG A 45 -16.689 4.085 0.327 1.00 42.24 O HETATM 672 CB DSG A 45 -14.913 6.123 2.136 1.00 31.14 C HETATM 673 CG DSG A 45 -16.307 6.695 1.930 1.00 70.24 C HETATM 674 OD1 DSG A 45 -16.537 7.473 1.007 1.00 12.24 O HETATM 675 ND2 DSG A 45 -17.254 6.340 2.778 1.00 52.22 N HETATM 0 HD22 DSG A 45 -18.200 6.705 2.668 1.00 52.22 H new HETATM 0 HD21 DSG A 45 -17.040 5.700 3.543 1.00 52.22 H new HETATM 0 HB3 DSG A 45 -14.704 6.069 3.204 1.00 31.14 H new HETATM 0 HB2 DSG A 45 -14.180 6.803 1.702 1.00 31.14 H new HETATM 0 HA DSG A 45 -13.662 4.703 1.317 1.00 1.12 H new ATOM 682 N GLN A 46 -14.978 4.844 -0.917 1.00 21.15 N ATOM 683 CA GLN A 46 -15.685 4.622 -2.177 1.00 60.53 C ATOM 684 C GLN A 46 -15.423 3.161 -2.580 1.00 45.51 C ATOM 685 O GLN A 46 -14.384 2.597 -2.221 1.00 14.24 O ATOM 686 CB GLN A 46 -15.182 5.607 -3.234 1.00 20.43 C ATOM 687 CG GLN A 46 -15.666 7.035 -2.953 1.00 74.40 C ATOM 688 CD GLN A 46 -15.021 8.010 -3.928 1.00 51.31 C ATOM 689 OE1 GLN A 46 -15.533 8.252 -5.016 1.00 24.43 O ATOM 690 NE2 GLN A 46 -13.855 8.537 -3.595 1.00 41.41 N ATOM 0 H GLN A 46 -14.052 5.261 -1.014 1.00 21.15 H new ATOM 0 HA GLN A 46 -16.757 4.790 -2.078 1.00 60.53 H new ATOM 0 HB2 GLN A 46 -14.092 5.590 -3.258 1.00 20.43 H new ATOM 0 HB3 GLN A 46 -15.528 5.292 -4.219 1.00 20.43 H new ATOM 0 HG2 GLN A 46 -16.751 7.083 -3.043 1.00 74.40 H new ATOM 0 HG3 GLN A 46 -15.419 7.316 -1.929 1.00 74.40 H new ATOM 0 HE21 GLN A 46 -13.441 8.327 -2.687 1.00 41.41 H new ATOM 0 HE22 GLN A 46 -13.369 9.154 -4.246 1.00 41.41 H new HETATM 699 N 2TL A 47 -16.370 2.506 -3.244 1.00 22.04 N HETATM 700 CA 2TL A 47 -16.212 1.112 -3.656 1.00 71.41 C HETATM 701 CB 2TL A 47 -16.153 1.008 -5.187 1.00 44.15 C HETATM 702 OG1 2TL A 47 -14.996 1.659 -5.681 1.00 63.53 O HETATM 703 CG2 2TL A 47 -17.367 1.632 -5.875 1.00 32.13 C HETATM 704 C 2TL A 47 -17.281 0.236 -2.992 1.00 3.43 C HETATM 705 O 2TL A 47 -18.404 0.703 -2.776 1.00 51.12 O HETATM 0 HG23 2TL A 47 -18.273 1.125 -5.544 1.00 32.13 H new HETATM 0 HG22 2TL A 47 -17.428 2.689 -5.617 1.00 32.13 H new HETATM 0 HG21 2TL A 47 -17.267 1.527 -6.955 1.00 32.13 H new HETATM 0 HG1 2TL A 47 -14.970 1.584 -6.658 1.00 63.53 H new HETATM 0 HB 2TL A 47 -16.135 -0.058 -5.413 1.00 44.15 H new HETATM 0 HA 2TL A 47 -15.257 0.721 -3.305 1.00 71.41 H new ATOM 713 N THR A 48 -16.985 -1.050 -2.762 1.00 74.14 N ATOM 714 CA THR A 48 -17.926 -1.966 -2.110 1.00 53.15 C ATOM 715 C THR A 48 -17.649 -1.936 -0.605 1.00 61.23 C ATOM 716 O THR A 48 -16.610 -2.461 -0.189 1.00 54.32 O ATOM 717 CB THR A 48 -17.839 -3.395 -2.681 1.00 12.13 C ATOM 718 OG1 THR A 48 -18.005 -3.371 -4.083 1.00 11.34 O ATOM 719 CG2 THR A 48 -18.943 -4.296 -2.120 1.00 53.20 C ATOM 720 OXT THR A 48 -18.482 -1.418 0.130 1.00 61.33 O ATOM 0 H THR A 48 -16.097 -1.480 -3.020 1.00 74.14 H new ATOM 0 HA THR A 48 -18.947 -1.638 -2.305 1.00 53.15 H new ATOM 0 HB THR A 48 -16.860 -3.784 -2.401 1.00 12.13 H new ATOM 0 HG1 THR A 48 -17.946 -4.284 -4.435 1.00 11.34 H new ATOM 0 HG21 THR A 48 -18.849 -5.295 -2.546 1.00 53.20 H new ATOM 0 HG22 THR A 48 -18.850 -4.353 -1.036 1.00 53.20 H new ATOM 0 HG23 THR A 48 -19.917 -3.882 -2.379 1.00 53.20 H new TER 728 THR A 48