USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, 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 20 TBG H : A 20 TBG N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 21 MND H2 : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 21 MND H : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 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 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 Set 1.1: A 23 DHV OG3 : rot -1:sc= 0.509 USER MOD Set 1.2: A 29 HTN OG : rot 64:sc= 0.421 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc=-0.000757 USER MOD Single : A 31 DHV OG3 : rot -84:sc= 1.27 USER MOD Single : A 37 HTN OG : rot 96:sc= 0.171 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= -0.229 K(o=-0.23,f=-1.9) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0.037 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.674 4.140 4.385 1.00 42.00 C HETATM 2 O1 MHE A 0 18.855 4.305 4.709 1.00 64.01 O HETATM 3 C2 MHE A 0 16.543 4.251 5.253 1.00 53.15 C HETATM 4 O2 MHE A 0 15.443 4.684 4.878 1.00 21.51 O HETATM 5 C3 MHE A 0 16.676 3.411 6.526 1.00 53.20 C HETATM 6 C4 MHE A 0 15.722 3.863 7.651 1.00 61.13 C HETATM 7 C5 MHE A 0 15.900 3.118 8.996 1.00 51.22 C HETATM 8 C6 MHE A 0 14.857 3.632 9.996 1.00 31.33 C HETATM 9 C7 MHE A 0 17.285 3.360 9.604 1.00 62.13 C HETATM 10 C8 MHE A 0 15.703 1.607 8.841 1.00 73.31 C HETATM 0 H8B MHE A 0 14.698 1.407 8.470 1.00 73.31 H new HETATM 0 H8A MHE A 0 16.435 1.215 8.134 1.00 73.31 H new HETATM 0 H8 MHE A 0 15.837 1.122 9.808 1.00 73.31 H new HETATM 0 H7B MHE A 0 18.052 3.007 8.914 1.00 62.13 H new HETATM 0 H7A MHE A 0 17.422 4.426 9.784 1.00 62.13 H new HETATM 0 H7 MHE A 0 17.368 2.819 10.547 1.00 62.13 H new HETATM 0 H6B MHE A 0 14.996 4.702 10.149 1.00 31.33 H new HETATM 0 H6A MHE A 0 13.856 3.448 9.605 1.00 31.33 H new HETATM 0 H6 MHE A 0 14.976 3.111 10.946 1.00 31.33 H new HETATM 0 H4A MHE A 0 15.865 4.930 7.822 1.00 61.13 H new HETATM 0 H4 MHE A 0 14.695 3.729 7.312 1.00 61.13 H new HETATM 0 H3A MHE A 0 16.477 2.366 6.287 1.00 53.20 H new HETATM 0 H3 MHE A 0 17.704 3.466 6.885 1.00 53.20 H new ATOM 24 N GLY A 1 17.241 3.625 3.228 1.00 24.43 N ATOM 25 CA GLY A 1 18.116 3.257 2.122 1.00 22.11 C ATOM 26 C GLY A 1 17.406 3.426 0.782 1.00 61.05 C ATOM 27 O GLY A 1 16.206 3.709 0.779 1.00 45.41 O ATOM 0 H3 GLY A 1 17.748 3.501 4.128 1.00 24.43 H new ATOM 0 HA2 GLY A 1 19.013 3.875 2.142 1.00 22.11 H new ATOM 0 HA3 GLY A 1 18.439 2.223 2.238 1.00 22.11 H new HETATM 31 N I2M A 2 18.120 3.223 -0.333 1.00 23.14 N HETATM 32 CA I2M A 2 17.612 3.384 -1.697 1.00 63.10 C HETATM 33 CB I2M A 2 18.319 4.636 -2.336 1.00 61.24 C HETATM 34 CG3 I2M A 2 19.832 4.396 -2.578 1.00 23.13 C HETATM 35 CG2 I2M A 2 17.672 4.966 -3.696 1.00 60.32 C HETATM 36 CG1 I2M A 2 18.332 5.925 -1.463 1.00 72.15 C HETATM 37 CD1 I2M A 2 16.994 6.559 -1.089 1.00 13.34 C HETATM 38 C I2M A 2 17.809 2.093 -2.531 1.00 32.41 C HETATM 39 O I2M A 2 18.925 1.566 -2.594 1.00 32.20 O HETATM 0 HG33 I2M A 2 20.322 4.179 -1.629 1.00 23.13 H new HETATM 0 HG32 I2M A 2 19.963 3.552 -3.255 1.00 23.13 H new HETATM 0 HG31 I2M A 2 20.276 5.288 -3.020 1.00 23.13 H new HETATM 0 HG23 I2M A 2 17.778 4.113 -4.366 1.00 60.32 H new HETATM 0 HG22 I2M A 2 16.614 5.185 -3.552 1.00 60.32 H new HETATM 0 HG21 I2M A 2 18.166 5.834 -4.133 1.00 60.32 H new HETATM 0 HG13 I2M A 2 18.861 5.695 -0.538 1.00 72.15 H new HETATM 0 HG12 I2M A 2 18.921 6.677 -1.989 1.00 72.15 H new HETATM 0 HD13 I2M A 2 16.459 6.840 -1.996 1.00 13.34 H new HETATM 0 HD12 I2M A 2 16.398 5.843 -0.523 1.00 13.34 H new HETATM 0 HD11 I2M A 2 17.169 7.447 -0.481 1.00 13.34 H new HETATM 0 HA I2M A 2 16.536 3.556 -1.682 1.00 63.10 H new ATOM 53 N GLY A 3 16.805 1.647 -3.298 1.00 42.43 N ATOM 54 CA GLY A 3 16.877 0.464 -4.167 1.00 65.34 C ATOM 55 C GLY A 3 16.139 -0.780 -3.676 1.00 2.30 C ATOM 56 O GLY A 3 15.145 -0.694 -2.956 1.00 74.35 O ATOM 0 H GLY A 3 15.897 2.111 -3.332 1.00 42.43 H new ATOM 0 HA2 GLY A 3 16.480 0.733 -5.146 1.00 65.34 H new ATOM 0 HA3 GLY A 3 17.927 0.206 -4.308 1.00 65.34 H new HETATM 60 N TBG A 4 16.582 -1.948 -4.140 1.00 24.34 N HETATM 61 CA TBG A 4 15.997 -3.239 -3.795 1.00 4.50 C HETATM 62 CB TBG A 4 16.086 -4.205 -5.012 1.00 21.01 C HETATM 63 CG1 TBG A 4 15.487 -3.538 -6.264 1.00 23.33 C HETATM 64 CG2 TBG A 4 17.521 -4.610 -5.408 1.00 23.40 C HETATM 65 CG3 TBG A 4 15.266 -5.472 -4.712 1.00 21.41 C HETATM 66 C TBG A 4 16.653 -3.765 -2.510 1.00 1.24 C HETATM 67 O TBG A 4 17.878 -3.892 -2.452 1.00 70.52 O HETATM 0 HG33 TBG A 4 15.666 -5.963 -3.825 1.00 21.41 H new HETATM 0 HG32 TBG A 4 14.225 -5.199 -4.537 1.00 21.41 H new HETATM 0 HG31 TBG A 4 15.324 -6.153 -5.561 1.00 21.41 H new HETATM 0 HG23 TBG A 4 18.091 -3.719 -5.670 1.00 23.40 H new HETATM 0 HG22 TBG A 4 18.001 -5.114 -4.569 1.00 23.40 H new HETATM 0 HG21 TBG A 4 17.486 -5.283 -6.264 1.00 23.40 H new HETATM 0 HG13 TBG A 4 14.441 -3.291 -6.080 1.00 23.33 H new HETATM 0 HG12 TBG A 4 16.040 -2.627 -6.491 1.00 23.33 H new HETATM 0 HG11 TBG A 4 15.555 -4.223 -7.109 1.00 23.33 H new HETATM 0 HA TBG A 4 14.933 -3.145 -3.577 1.00 4.50 H new HETATM 0 H TBG A 4 16.969 -1.796 -5.071 1.00 24.34 H new HETATM 79 N TDD A 5 15.857 -4.120 -1.504 1.00 45.21 N HETATM 80 CA TDD A 5 16.299 -4.641 -0.219 1.00 64.20 C HETATM 81 CB TDD A 5 16.333 -6.202 -0.232 1.00 45.12 C HETATM 82 CG1 TDD A 5 15.056 -6.863 -0.790 1.00 4.13 C HETATM 83 CG2 TDD A 5 17.509 -6.710 -1.096 1.00 54.40 C HETATM 84 CG3 TDD A 5 16.568 -6.749 1.185 1.00 63.11 C HETATM 85 C TDD A 5 15.396 -4.001 0.847 1.00 1.20 C HETATM 86 O TDD A 5 14.212 -4.331 0.957 1.00 24.31 O HETATM 0 HG33 TDD A 5 17.520 -6.378 1.565 1.00 63.11 H new HETATM 0 HG32 TDD A 5 15.762 -6.419 1.841 1.00 63.11 H new HETATM 0 HG31 TDD A 5 16.589 -7.838 1.156 1.00 63.11 H new HETATM 0 HG23 TDD A 5 17.392 -6.350 -2.118 1.00 54.40 H new HETATM 0 HG22 TDD A 5 18.448 -6.339 -0.686 1.00 54.40 H new HETATM 0 HG21 TDD A 5 17.518 -7.800 -1.094 1.00 54.40 H new HETATM 0 HG13 TDD A 5 14.199 -6.569 -0.183 1.00 4.13 H new HETATM 0 HG12 TDD A 5 14.899 -6.540 -1.819 1.00 4.13 H new HETATM 0 HG11 TDD A 5 15.166 -7.947 -0.762 1.00 4.13 H new HETATM 0 HA TDD A 5 17.330 -4.374 0.015 1.00 64.20 H new HETATM 98 N TBG A 6 15.954 -3.078 1.638 1.00 22.31 N HETATM 99 CA TBG A 6 15.219 -2.384 2.688 1.00 33.13 C HETATM 100 CB TBG A 6 15.542 -2.941 4.105 1.00 42.03 C HETATM 101 CG1 TBG A 6 16.922 -2.507 4.628 1.00 24.55 C HETATM 102 CG2 TBG A 6 14.475 -2.466 5.104 1.00 73.23 C HETATM 103 CG3 TBG A 6 15.504 -4.484 4.117 1.00 1.10 C HETATM 104 C TBG A 6 15.445 -0.884 2.486 1.00 73.35 C HETATM 105 O TBG A 6 16.592 -0.432 2.411 1.00 11.43 O HETATM 0 HG33 TBG A 6 14.511 -4.826 3.826 1.00 1.10 H new HETATM 0 HG32 TBG A 6 16.241 -4.872 3.414 1.00 1.10 H new HETATM 0 HG31 TBG A 6 15.733 -4.846 5.119 1.00 1.10 H new HETATM 0 HG23 TBG A 6 14.467 -1.377 5.137 1.00 73.23 H new HETATM 0 HG22 TBG A 6 13.496 -2.826 4.789 1.00 73.23 H new HETATM 0 HG21 TBG A 6 14.704 -2.858 6.095 1.00 73.23 H new HETATM 0 HG13 TBG A 6 17.697 -2.865 3.950 1.00 24.55 H new HETATM 0 HG12 TBG A 6 16.964 -1.419 4.685 1.00 24.55 H new HETATM 0 HG11 TBG A 6 17.084 -2.929 5.620 1.00 24.55 H new HETATM 0 HA TBG A 6 14.147 -2.566 2.616 1.00 33.13 H new HETATM 117 N DAL A 7 14.363 -0.112 2.471 1.00 24.45 N HETATM 118 CA DAL A 7 14.359 1.325 2.271 1.00 61.35 C HETATM 119 CB DAL A 7 14.017 2.034 3.582 1.00 73.23 C HETATM 120 C DAL A 7 13.336 1.636 1.181 1.00 34.44 C HETATM 121 O DAL A 7 12.344 0.914 1.052 1.00 35.34 O HETATM 0 HB3 DAL A 7 13.031 1.716 3.921 1.00 73.23 H new HETATM 0 HB2 DAL A 7 14.760 1.779 4.338 1.00 73.23 H new HETATM 0 HB1 DAL A 7 14.016 3.112 3.423 1.00 73.23 H new HETATM 0 HA DAL A 7 15.341 1.681 1.961 1.00 61.35 H new HETATM 127 N TBG A 8 13.511 2.755 0.480 1.00 3.52 N HETATM 128 CA TBG A 8 12.619 3.166 -0.595 1.00 45.52 C HETATM 129 CB TBG A 8 12.568 4.719 -0.731 1.00 25.42 C HETATM 130 CG1 TBG A 8 11.318 5.124 -1.530 1.00 21.33 C HETATM 131 CG2 TBG A 8 12.507 5.406 0.651 1.00 11.14 C HETATM 132 CG3 TBG A 8 13.793 5.311 -1.445 1.00 71.35 C HETATM 133 C TBG A 8 13.119 2.422 -1.843 1.00 33.13 C HETATM 134 O TBG A 8 14.333 2.343 -2.065 1.00 32.22 O HETATM 0 HG33 TBG A 8 14.695 5.062 -0.887 1.00 71.35 H new HETATM 0 HG32 TBG A 8 13.863 4.897 -2.451 1.00 71.35 H new HETATM 0 HG31 TBG A 8 13.691 6.395 -1.505 1.00 71.35 H new HETATM 0 HG23 TBG A 8 11.614 5.077 1.182 1.00 11.14 H new HETATM 0 HG22 TBG A 8 13.392 5.139 1.229 1.00 11.14 H new HETATM 0 HG21 TBG A 8 12.473 6.487 0.519 1.00 11.14 H new HETATM 0 HG13 TBG A 8 11.359 4.674 -2.522 1.00 21.33 H new HETATM 0 HG12 TBG A 8 10.425 4.776 -1.010 1.00 21.33 H new HETATM 0 HG11 TBG A 8 11.283 6.209 -1.625 1.00 21.33 H new HETATM 0 HA TBG A 8 11.578 2.902 -0.410 1.00 45.52 H new HETATM 0 H TBG A 8 14.005 3.458 1.030 1.00 3.52 H new HETATM 146 N TDD A 9 12.216 1.900 -2.669 1.00 63.25 N HETATM 147 CA TDD A 9 12.542 1.158 -3.882 1.00 11.25 C HETATM 148 CB TDD A 9 12.460 2.053 -5.155 1.00 22.22 C HETATM 149 CG1 TDD A 9 11.168 2.872 -5.286 1.00 55.51 C HETATM 150 CG2 TDD A 9 13.624 3.064 -5.158 1.00 45.21 C HETATM 151 CG3 TDD A 9 12.598 1.183 -6.411 1.00 50.23 C HETATM 152 C TDD A 9 11.688 -0.117 -3.874 1.00 23.13 C HETATM 153 O TDD A 9 10.521 -0.091 -4.261 1.00 74.03 O HETATM 0 HG33 TDD A 9 13.559 0.669 -6.393 1.00 50.23 H new HETATM 0 HG32 TDD A 9 11.793 0.448 -6.435 1.00 50.23 H new HETATM 0 HG31 TDD A 9 12.540 1.813 -7.298 1.00 50.23 H new HETATM 0 HG23 TDD A 9 13.561 3.693 -4.270 1.00 45.21 H new HETATM 0 HG22 TDD A 9 14.572 2.527 -5.156 1.00 45.21 H new HETATM 0 HG21 TDD A 9 13.562 3.687 -6.050 1.00 45.21 H new HETATM 0 HG13 TDD A 9 10.312 2.198 -5.321 1.00 55.51 H new HETATM 0 HG12 TDD A 9 11.071 3.538 -4.428 1.00 55.51 H new HETATM 0 HG11 TDD A 9 11.203 3.463 -6.201 1.00 55.51 H new HETATM 0 HA TDD A 9 13.585 0.842 -3.907 1.00 11.25 H new ATOM 165 N ALA A 10 12.256 -1.249 -3.448 1.00 13.11 N ATOM 166 CA ALA A 10 11.527 -2.509 -3.394 1.00 33.02 C ATOM 167 C ALA A 10 11.970 -3.349 -2.205 1.00 13.42 C ATOM 168 O ALA A 10 13.159 -3.364 -1.887 1.00 30.50 O ATOM 169 CB ALA A 10 11.746 -3.294 -4.692 1.00 62.33 C ATOM 0 H ALA A 10 13.225 -1.313 -3.135 1.00 13.11 H new ATOM 0 HA ALA A 10 10.467 -2.283 -3.278 1.00 33.02 H new ATOM 0 HB1 ALA A 10 11.198 -4.235 -4.645 1.00 62.33 H new ATOM 0 HB2 ALA A 10 11.387 -2.707 -5.537 1.00 62.33 H new ATOM 0 HB3 ALA A 10 12.809 -3.499 -4.818 1.00 62.33 H new ATOM 175 N GLY A 11 11.102 -4.274 -1.804 1.00 31.14 N ATOM 176 CA GLY A 11 11.308 -5.190 -0.702 1.00 23.21 C ATOM 177 C GLY A 11 10.488 -4.694 0.476 1.00 73.12 C ATOM 178 O GLY A 11 9.277 -4.922 0.518 1.00 73.33 O ATOM 0 H GLY A 11 10.200 -4.406 -2.262 1.00 31.14 H new ATOM 0 HA2 GLY A 11 11.003 -6.198 -0.982 1.00 23.21 H new ATOM 0 HA3 GLY A 11 12.365 -5.238 -0.438 1.00 23.21 H new ATOM 182 N ALA A 12 11.138 -4.066 1.458 1.00 33.10 N ATOM 183 CA ALA A 12 10.444 -3.546 2.631 1.00 24.41 C ATOM 184 C ALA A 12 10.854 -2.107 2.913 1.00 64.33 C ATOM 185 O ALA A 12 12.025 -1.756 2.775 1.00 1.53 O ATOM 186 CB ALA A 12 10.729 -4.440 3.843 1.00 73.23 C ATOM 0 H ALA A 12 12.145 -3.907 1.461 1.00 33.10 H new ATOM 0 HA ALA A 12 9.372 -3.552 2.433 1.00 24.41 H new ATOM 0 HB1 ALA A 12 10.208 -4.047 4.716 1.00 73.23 H new ATOM 0 HB2 ALA A 12 10.381 -5.452 3.638 1.00 73.23 H new ATOM 0 HB3 ALA A 12 11.801 -4.458 4.038 1.00 73.23 H new HETATM 192 N TDD A 13 9.932 -1.318 3.454 1.00 4.02 N HETATM 193 CA TDD A 13 10.145 0.075 3.812 1.00 2.33 C HETATM 194 CB TDD A 13 10.133 0.233 5.362 1.00 1.13 C HETATM 195 CG1 TDD A 13 8.890 -0.369 6.056 1.00 22.53 C HETATM 196 CG2 TDD A 13 11.367 -0.493 5.947 1.00 53.44 C HETATM 197 CG3 TDD A 13 10.258 1.711 5.766 1.00 75.42 C HETATM 198 C TDD A 13 9.146 0.903 3.000 1.00 24.24 C HETATM 199 O TDD A 13 8.032 1.175 3.438 1.00 33.40 O HETATM 0 HG33 TDD A 13 11.194 2.116 5.381 1.00 75.42 H new HETATM 0 HG32 TDD A 13 9.422 2.274 5.351 1.00 75.42 H new HETATM 0 HG31 TDD A 13 10.247 1.793 6.853 1.00 75.42 H new HETATM 0 HG23 TDD A 13 11.326 -1.550 5.684 1.00 53.44 H new HETATM 0 HG22 TDD A 13 12.276 -0.052 5.538 1.00 53.44 H new HETATM 0 HG21 TDD A 13 11.370 -0.389 7.032 1.00 53.44 H new HETATM 0 HG13 TDD A 13 7.991 0.120 5.680 1.00 22.53 H new HETATM 0 HG12 TDD A 13 8.837 -1.437 5.845 1.00 22.53 H new HETATM 0 HG11 TDD A 13 8.964 -0.215 7.132 1.00 22.53 H new HETATM 0 HA TDD A 13 11.129 0.460 3.546 1.00 2.33 H new ATOM 211 N ALA A 14 9.549 1.305 1.796 1.00 24.23 N ATOM 212 CA ALA A 14 8.714 2.084 0.901 1.00 64.55 C ATOM 213 C ALA A 14 8.982 1.692 -0.549 1.00 63.43 C ATOM 214 O ALA A 14 10.036 1.129 -0.861 1.00 53.12 O ATOM 215 CB ALA A 14 8.943 3.575 1.138 1.00 44.00 C ATOM 0 H ALA A 14 10.472 1.095 1.417 1.00 24.23 H new ATOM 0 HA ALA A 14 7.665 1.871 1.108 1.00 64.55 H new ATOM 0 HB1 ALA A 14 8.312 4.152 0.462 1.00 44.00 H new ATOM 0 HB2 ALA A 14 8.691 3.822 2.169 1.00 44.00 H new ATOM 0 HB3 ALA A 14 9.990 3.816 0.952 1.00 44.00 H new HETATM 221 N MND A 15 8.066 1.999 -1.459 1.00 11.54 N HETATM 222 CA MND A 15 8.203 1.675 -2.868 1.00 54.45 C HETATM 223 CB MND A 15 8.050 2.900 -3.776 1.00 51.03 C HETATM 224 CG MND A 15 6.934 3.892 -3.466 1.00 22.12 C HETATM 225 OD1 MND A 15 6.601 4.148 -2.307 1.00 3.54 O HETATM 226 ND2 MND A 15 6.757 4.820 -4.408 1.00 23.15 N HETATM 227 CE2 MND A 15 5.868 5.958 -4.241 1.00 30.24 C HETATM 228 C MND A 15 7.266 0.534 -3.220 1.00 25.41 C HETATM 229 O MND A 15 6.057 0.731 -3.325 1.00 51.23 O HETATM 0 HE23 MND A 15 4.852 5.604 -4.069 1.00 30.24 H new HETATM 0 HE22 MND A 15 6.194 6.552 -3.387 1.00 30.24 H new HETATM 0 HE21 MND A 15 5.891 6.573 -5.141 1.00 30.24 H new HETATM 0 HD2 MND A 15 7.269 4.727 -5.285 1.00 23.15 H new HETATM 0 HB3 MND A 15 8.994 3.445 -3.761 1.00 51.03 H new HETATM 0 HB2 MND A 15 7.904 2.543 -4.795 1.00 51.03 H new HETATM 0 HA MND A 15 9.222 1.335 -3.051 1.00 54.45 H new HETATM 238 N HVA A 16 7.781 -0.697 -3.299 1.00 13.43 N HETATM 239 CA HVA A 16 6.979 -1.878 -3.626 1.00 24.43 C HETATM 240 CB HVA A 16 7.126 -2.203 -5.139 1.00 44.40 C HETATM 241 CG1 HVA A 16 8.496 -2.759 -5.527 1.00 24.21 C HETATM 242 CG2 HVA A 16 6.068 -3.197 -5.636 1.00 60.33 C HETATM 243 OG3 HVA A 16 7.004 -1.013 -5.892 1.00 54.25 O HETATM 244 C HVA A 16 7.310 -3.062 -2.702 1.00 70.22 C HETATM 245 O HVA A 16 8.481 -3.304 -2.406 1.00 21.55 O HETATM 0 HOG3 HVA A 16 7.098 -1.218 -6.846 1.00 54.25 H new HETATM 0 HG23 HVA A 16 6.159 -4.132 -5.083 1.00 60.33 H new HETATM 0 HG22 HVA A 16 5.074 -2.779 -5.480 1.00 60.33 H new HETATM 0 HG21 HVA A 16 6.218 -3.387 -6.699 1.00 60.33 H new HETATM 0 HG13 HVA A 16 9.268 -2.030 -5.279 1.00 24.21 H new HETATM 0 HG12 HVA A 16 8.681 -3.684 -4.981 1.00 24.21 H new HETATM 0 HG11 HVA A 16 8.517 -2.960 -6.598 1.00 24.21 H new HETATM 0 HA HVA A 16 5.926 -1.666 -3.443 1.00 24.43 H new ATOM 255 N GLY A 17 6.295 -3.850 -2.335 1.00 13.31 N ATOM 256 CA GLY A 17 6.417 -5.030 -1.488 1.00 32.40 C ATOM 257 C GLY A 17 5.664 -4.859 -0.176 1.00 34.11 C ATOM 258 O GLY A 17 4.489 -5.231 -0.086 1.00 5.34 O ATOM 0 H GLY A 17 5.335 -3.674 -2.632 1.00 13.31 H new ATOM 0 HA2 GLY A 17 6.031 -5.901 -2.018 1.00 32.40 H new ATOM 0 HA3 GLY A 17 7.470 -5.223 -1.281 1.00 32.40 H new ATOM 262 N ALA A 18 6.339 -4.319 0.841 1.00 30.42 N ATOM 263 CA ALA A 18 5.753 -4.087 2.157 1.00 51.23 C ATOM 264 C ALA A 18 6.148 -2.707 2.692 1.00 33.33 C ATOM 265 O ALA A 18 7.321 -2.326 2.595 1.00 70.14 O ATOM 266 CB ALA A 18 6.232 -5.191 3.110 1.00 33.23 C ATOM 0 H ALA A 18 7.314 -4.029 0.771 1.00 30.42 H new ATOM 0 HA ALA A 18 4.666 -4.112 2.081 1.00 51.23 H new ATOM 0 HB1 ALA A 18 5.802 -5.030 4.098 1.00 33.23 H new ATOM 0 HB2 ALA A 18 5.916 -6.162 2.730 1.00 33.23 H new ATOM 0 HB3 ALA A 18 7.319 -5.165 3.179 1.00 33.23 H new ATOM 272 N GLY A 19 5.231 -2.043 3.402 1.00 42.42 N ATOM 273 CA GLY A 19 5.432 -0.735 4.015 1.00 63.41 C ATOM 274 C GLY A 19 4.526 0.351 3.441 1.00 1.15 C ATOM 275 O GLY A 19 3.317 0.307 3.678 1.00 73.22 O ATOM 0 H GLY A 19 4.297 -2.418 3.569 1.00 42.42 H new ATOM 0 HA2 GLY A 19 5.256 -0.814 5.088 1.00 63.41 H new ATOM 0 HA3 GLY A 19 6.472 -0.437 3.883 1.00 63.41 H new HETATM 279 N TBG A 20 5.091 1.360 2.771 1.00 53.33 N HETATM 280 CA TBG A 20 4.339 2.468 2.180 1.00 52.24 C HETATM 281 CB TBG A 20 4.555 3.799 2.955 1.00 20.32 C HETATM 282 CG1 TBG A 20 3.701 4.904 2.318 1.00 52.11 C HETATM 283 CG2 TBG A 20 4.066 3.650 4.410 1.00 72.34 C HETATM 284 CG3 TBG A 20 6.016 4.277 3.005 1.00 52.34 C HETATM 285 C TBG A 20 4.616 2.494 0.669 1.00 32.12 C HETATM 286 O TBG A 20 5.754 2.665 0.238 1.00 13.34 O HETATM 0 HG33 TBG A 20 6.629 3.521 3.496 1.00 52.34 H new HETATM 0 HG32 TBG A 20 6.381 4.438 1.991 1.00 52.34 H new HETATM 0 HG31 TBG A 20 6.074 5.211 3.564 1.00 52.34 H new HETATM 0 HG23 TBG A 20 3.005 3.402 4.414 1.00 72.34 H new HETATM 0 HG22 TBG A 20 4.626 2.855 4.902 1.00 72.34 H new HETATM 0 HG21 TBG A 20 4.222 4.587 4.944 1.00 72.34 H new HETATM 0 HG13 TBG A 20 3.996 5.037 1.277 1.00 52.11 H new HETATM 0 HG12 TBG A 20 2.649 4.623 2.364 1.00 52.11 H new HETATM 0 HG11 TBG A 20 3.851 5.838 2.860 1.00 52.11 H new HETATM 0 HA TBG A 20 3.264 2.319 2.285 1.00 52.24 H new HETATM 298 N MND A 21 3.573 2.348 -0.145 1.00 31.35 N HETATM 299 CA MND A 21 3.652 2.317 -1.599 1.00 41.54 C HETATM 300 CB MND A 21 3.276 3.657 -2.234 1.00 31.33 C HETATM 301 CG MND A 21 3.142 3.547 -3.757 1.00 41.13 C HETATM 302 OD1 MND A 21 4.051 3.087 -4.444 1.00 64.40 O HETATM 303 ND2 MND A 21 1.992 3.915 -4.329 1.00 54.43 N HETATM 304 CE2 MND A 21 1.710 3.737 -5.750 1.00 53.12 C HETATM 305 C MND A 21 2.709 1.227 -2.070 1.00 64.43 C HETATM 306 O MND A 21 1.599 1.092 -1.557 1.00 70.24 O HETATM 0 HE23 MND A 21 2.445 4.286 -6.338 1.00 53.12 H new HETATM 0 HE22 MND A 21 1.762 2.678 -6.001 1.00 53.12 H new HETATM 0 HE21 MND A 21 0.712 4.114 -5.973 1.00 53.12 H new HETATM 0 HD2 MND A 21 1.275 4.342 -3.743 1.00 54.43 H new HETATM 0 HB3 MND A 21 2.335 4.009 -1.811 1.00 31.33 H new HETATM 0 HB2 MND A 21 4.034 4.401 -1.988 1.00 31.33 H new HETATM 0 HA MND A 21 4.680 2.118 -1.903 1.00 41.54 H new HETATM 315 N LMQ A 22 3.100 0.496 -3.101 1.00 52.21 N HETATM 316 CA LMQ A 22 2.303 -0.580 -3.649 1.00 72.54 C HETATM 317 CB LMQ A 22 2.456 -0.710 -5.184 1.00 62.25 C HETATM 318 CB2 LMQ A 22 1.365 0.008 -5.986 1.00 45.23 C HETATM 319 CG LMQ A 22 3.851 -0.283 -5.684 1.00 11.52 C HETATM 320 CD LMQ A 22 4.187 -0.619 -7.138 1.00 13.41 C HETATM 321 OE1 LMQ A 22 4.978 0.085 -7.756 1.00 61.05 O HETATM 322 NE2 LMQ A 22 3.556 -1.598 -7.770 1.00 42.42 N HETATM 323 C LMQ A 22 2.681 -1.896 -2.967 1.00 74.03 C HETATM 324 O LMQ A 22 3.758 -2.444 -3.207 1.00 31.11 O HETATM 0 HE22 LMQ A 22 3.789 -1.813 -8.740 1.00 42.42 H new HETATM 0 HE21 LMQ A 22 2.837 -2.137 -7.287 1.00 42.42 H new HETATM 0 HB23 LMQ A 22 0.391 -0.405 -5.725 1.00 45.23 H new HETATM 0 HB22 LMQ A 22 1.382 1.072 -5.752 1.00 45.23 H new HETATM 0 HB21 LMQ A 22 1.545 -0.132 -7.052 1.00 45.23 H new HETATM 0 HG3 LMQ A 22 3.945 0.795 -5.552 1.00 11.52 H new HETATM 0 HG2 LMQ A 22 4.600 -0.749 -5.044 1.00 11.52 H new HETATM 0 HB3 LMQ A 22 2.335 -1.777 -5.369 1.00 62.25 H new HETATM 0 HA LMQ A 22 1.256 -0.346 -3.454 1.00 72.54 H new HETATM 0 H LMQ A 22 3.678 1.068 -3.717 1.00 52.21 H new HETATM 335 N DHV A 23 1.754 -2.432 -2.185 1.00 50.24 N HETATM 336 CA DHV A 23 1.858 -3.704 -1.498 1.00 5.55 C HETATM 337 CB DHV A 23 1.256 -4.776 -2.468 1.00 4.30 C HETATM 338 CG1 DHV A 23 2.201 -5.115 -3.635 1.00 64.11 C HETATM 339 CG2 DHV A 23 0.892 -6.103 -1.781 1.00 52.11 C HETATM 340 OG3 DHV A 23 0.078 -4.258 -3.071 1.00 74.42 O HETATM 341 C DHV A 23 1.094 -3.658 -0.167 1.00 74.22 C HETATM 342 O DHV A 23 -0.056 -3.202 -0.123 1.00 32.45 O HETATM 0 HOG3 DHV A 23 -0.096 -3.357 -2.728 1.00 74.42 H new HETATM 0 HG23 DHV A 23 1.786 -6.538 -1.334 1.00 52.11 H new HETATM 0 HG22 DHV A 23 0.150 -5.919 -1.004 1.00 52.11 H new HETATM 0 HG21 DHV A 23 0.482 -6.794 -2.518 1.00 52.11 H new HETATM 0 HG13 DHV A 23 2.401 -4.214 -4.215 1.00 64.11 H new HETATM 0 HG12 DHV A 23 3.138 -5.509 -3.242 1.00 64.11 H new HETATM 0 HG11 DHV A 23 1.734 -5.863 -4.276 1.00 64.11 H new HETATM 0 HA DHV A 23 2.892 -3.946 -1.252 1.00 5.55 H new ATOM 352 N ALA A 24 1.651 -4.299 0.859 1.00 44.43 N ATOM 353 CA ALA A 24 1.058 -4.419 2.179 1.00 34.41 C ATOM 354 C ALA A 24 1.513 -3.380 3.212 1.00 45.35 C ATOM 355 O ALA A 24 2.649 -3.421 3.703 1.00 62.23 O ATOM 356 CB ALA A 24 1.345 -5.843 2.661 1.00 1.44 C ATOM 0 H ALA A 24 2.557 -4.762 0.786 1.00 44.43 H new ATOM 0 HA ALA A 24 -0.009 -4.215 2.084 1.00 34.41 H new ATOM 0 HB1 ALA A 24 0.918 -5.984 3.654 1.00 1.44 H new ATOM 0 HB2 ALA A 24 0.900 -6.558 1.969 1.00 1.44 H new ATOM 0 HB3 ALA A 24 2.422 -6.002 2.704 1.00 1.44 H new ATOM 362 N GLY A 25 0.550 -2.603 3.713 1.00 31.11 N ATOM 363 CA GLY A 25 0.752 -1.573 4.720 1.00 63.11 C ATOM 364 C GLY A 25 -0.137 -0.375 4.426 1.00 73.42 C ATOM 365 O GLY A 25 -1.206 -0.236 5.025 1.00 63.35 O ATOM 0 H GLY A 25 -0.422 -2.681 3.415 1.00 31.11 H new ATOM 0 HA2 GLY A 25 0.525 -1.971 5.709 1.00 63.11 H new ATOM 0 HA3 GLY A 25 1.798 -1.266 4.733 1.00 63.11 H new ATOM 369 N GLY A 26 0.352 0.551 3.610 1.00 74.33 N ATOM 370 CA GLY A 26 -0.372 1.744 3.214 1.00 55.11 C ATOM 371 C GLY A 26 -0.010 2.117 1.784 1.00 52.05 C ATOM 372 O GLY A 26 1.160 2.015 1.410 1.00 61.12 O ATOM 0 H GLY A 26 1.283 0.488 3.199 1.00 74.33 H new ATOM 0 HA2 GLY A 26 -1.445 1.572 3.294 1.00 55.11 H new ATOM 0 HA3 GLY A 26 -0.130 2.567 3.886 1.00 55.11 H new HETATM 376 N MND A 27 -0.978 2.597 1.007 1.00 33.13 N HETATM 377 CA MND A 27 -0.799 3.020 -0.377 1.00 1.51 C HETATM 378 CB MND A 27 -1.098 4.523 -0.473 1.00 32.00 C HETATM 379 CG MND A 27 -0.869 5.089 -1.876 1.00 71.33 C HETATM 380 OD1 MND A 27 0.258 5.105 -2.372 1.00 24.34 O HETATM 381 ND2 MND A 27 -1.840 5.813 -2.421 1.00 23.00 N HETATM 382 CE2 MND A 27 -1.672 6.874 -3.397 1.00 43.20 C HETATM 383 C MND A 27 -1.725 2.209 -1.274 1.00 51.21 C HETATM 384 O MND A 27 -2.933 2.458 -1.264 1.00 34.02 O HETATM 0 HE23 MND A 27 -1.048 7.662 -2.975 1.00 43.20 H new HETATM 0 HE22 MND A 27 -1.195 6.473 -4.291 1.00 43.20 H new HETATM 0 HE21 MND A 27 -2.647 7.285 -3.659 1.00 43.20 H new HETATM 0 HD2 MND A 27 -2.794 5.604 -2.126 1.00 23.00 H new HETATM 0 HB3 MND A 27 -2.132 4.702 -0.179 1.00 32.00 H new HETATM 0 HB2 MND A 27 -0.468 5.059 0.237 1.00 32.00 H new HETATM 0 HA MND A 27 0.225 2.847 -0.706 1.00 1.51 H new ATOM 393 N ILE A 28 -1.234 1.156 -1.943 1.00 71.14 N ATOM 394 CA ILE A 28 -2.074 0.351 -2.829 1.00 15.42 C ATOM 395 C ILE A 28 -1.912 -1.136 -2.527 1.00 15.53 C ATOM 396 O ILE A 28 -0.790 -1.634 -2.569 1.00 74.10 O ATOM 397 CB ILE A 28 -1.763 0.673 -4.301 1.00 11.14 C ATOM 398 CG1 ILE A 28 -1.707 2.194 -4.566 1.00 32.50 C ATOM 399 CG2 ILE A 28 -2.736 -0.079 -5.231 1.00 12.34 C ATOM 400 CD1 ILE A 28 -1.743 2.560 -6.046 1.00 31.20 C ATOM 0 H ILE A 28 -0.264 0.846 -1.885 1.00 71.14 H new ATOM 0 HA ILE A 28 -3.118 0.605 -2.648 1.00 15.42 H new ATOM 0 HB ILE A 28 -0.761 0.311 -4.530 1.00 11.14 H new ATOM 0 HG12 ILE A 28 -2.546 2.673 -4.062 1.00 32.50 H new ATOM 0 HG13 ILE A 28 -0.797 2.598 -4.123 1.00 32.50 H new ATOM 0 HG21 ILE A 28 -2.504 0.159 -6.269 1.00 12.34 H new ATOM 0 HG22 ILE A 28 -2.634 -1.153 -5.073 1.00 12.34 H new ATOM 0 HG23 ILE A 28 -3.759 0.225 -5.009 1.00 12.34 H new ATOM 0 HD11 ILE A 28 -1.700 3.644 -6.154 1.00 31.20 H new ATOM 0 HD12 ILE A 28 -0.889 2.111 -6.553 1.00 31.20 H new ATOM 0 HD13 ILE A 28 -2.666 2.187 -6.491 1.00 31.20 H new HETATM 412 O HTN A 29 -5.026 -3.545 -0.927 1.00 70.24 O HETATM 413 C HTN A 29 -3.802 -3.654 -0.831 1.00 34.33 C HETATM 414 CE HTN A 29 -1.648 -7.476 -4.371 1.00 13.55 C HETATM 415 N HTN A 29 -2.999 -1.882 -2.315 1.00 43.22 N HETATM 416 CA HTN A 29 -2.922 -3.328 -2.026 1.00 73.12 C HETATM 417 CB HTN A 29 -3.264 -4.150 -3.285 1.00 3.41 C HETATM 418 OG HTN A 29 -2.530 -3.590 -4.362 1.00 10.44 O HETATM 419 CG HTN A 29 -2.892 -5.645 -3.213 1.00 65.20 C HETATM 420 OD1 HTN A 29 -3.192 -6.339 -2.249 1.00 61.21 O HETATM 421 ND2 HTN A 29 -2.281 -6.162 -4.285 1.00 60.35 N HETATM 0 HD22 HTN A 29 -2.254 -5.582 -5.124 1.00 60.35 H new HETATM 0 HOG HTN A 29 -1.570 -3.693 -4.193 1.00 10.44 H new HETATM 0 HE3 HTN A 29 -0.847 -7.543 -3.635 1.00 13.55 H new HETATM 0 HE2 HTN A 29 -2.389 -8.250 -4.172 1.00 13.55 H new HETATM 0 HE1 HTN A 29 -1.235 -7.616 -5.370 1.00 13.55 H new HETATM 0 HB3 HTN A 29 -4.347 -4.104 -3.400 1.00 3.41 H new HETATM 0 HA HTN A 29 -1.903 -3.605 -1.756 1.00 73.12 H new HETATM 0 H HTN A 29 -3.585 -1.277 -1.739 1.00 43.22 H new HETATM 430 N TBG A 30 -3.184 -3.991 0.305 1.00 31.20 N HETATM 431 CA TBG A 30 -3.876 -4.314 1.547 1.00 11.20 C HETATM 432 CB TBG A 30 -3.659 -5.797 1.986 1.00 23.51 C HETATM 433 CG1 TBG A 30 -4.590 -6.127 3.170 1.00 22.43 C HETATM 434 CG2 TBG A 30 -3.980 -6.779 0.845 1.00 23.33 C HETATM 435 CG3 TBG A 30 -2.212 -6.131 2.406 1.00 41.42 C HETATM 436 C TBG A 30 -3.405 -3.306 2.595 1.00 3.40 C HETATM 437 O TBG A 30 -2.200 -3.041 2.697 1.00 3.13 O HETATM 0 HG33 TBG A 30 -1.538 -5.945 1.570 1.00 41.42 H new HETATM 0 HG32 TBG A 30 -1.924 -5.504 3.250 1.00 41.42 H new HETATM 0 HG31 TBG A 30 -2.150 -7.180 2.696 1.00 41.42 H new HETATM 0 HG23 TBG A 30 -5.021 -6.659 0.543 1.00 23.33 H new HETATM 0 HG22 TBG A 30 -3.330 -6.574 -0.005 1.00 23.33 H new HETATM 0 HG21 TBG A 30 -3.817 -7.801 1.188 1.00 23.33 H new HETATM 0 HG13 TBG A 30 -4.364 -5.465 4.006 1.00 22.43 H new HETATM 0 HG12 TBG A 30 -5.628 -5.987 2.867 1.00 22.43 H new HETATM 0 HG11 TBG A 30 -4.437 -7.162 3.475 1.00 22.43 H new HETATM 0 HA TBG A 30 -4.955 -4.234 1.413 1.00 11.20 H new HETATM 449 N DHV A 31 -4.336 -2.774 3.390 1.00 1.54 N HETATM 450 CA DHV A 31 -4.006 -1.834 4.452 1.00 50.54 C HETATM 451 CB DHV A 31 -3.885 -2.607 5.793 1.00 41.51 C HETATM 452 CG1 DHV A 31 -2.649 -3.513 5.814 1.00 3.31 C HETATM 453 CG2 DHV A 31 -3.740 -1.692 7.006 1.00 14.22 C HETATM 454 OG3 DHV A 31 -4.981 -3.474 5.997 1.00 62.12 O HETATM 455 C DHV A 31 -4.965 -0.639 4.427 1.00 71.43 C HETATM 456 O DHV A 31 -6.093 -0.703 4.928 1.00 11.10 O HETATM 0 HOG3 DHV A 31 -5.727 -2.972 6.387 1.00 62.12 H new HETATM 0 HG23 DHV A 31 -2.843 -1.082 6.897 1.00 14.22 H new HETATM 0 HG22 DHV A 31 -4.613 -1.043 7.079 1.00 14.22 H new HETATM 0 HG21 DHV A 31 -3.660 -2.296 7.910 1.00 14.22 H new HETATM 0 HG13 DHV A 31 -2.716 -4.239 5.004 1.00 3.31 H new HETATM 0 HG12 DHV A 31 -1.752 -2.908 5.685 1.00 3.31 H new HETATM 0 HG11 DHV A 31 -2.598 -4.037 6.768 1.00 3.31 H new HETATM 0 HA DHV A 31 -3.029 -1.375 4.303 1.00 50.54 H new ATOM 466 N GLY A 32 -4.486 0.501 3.939 1.00 15.22 N ATOM 467 CA GLY A 32 -5.256 1.728 3.829 1.00 42.23 C ATOM 468 C GLY A 32 -4.791 2.431 2.571 1.00 63.41 C ATOM 469 O GLY A 32 -3.578 2.567 2.384 1.00 4.22 O ATOM 0 H GLY A 32 -3.528 0.596 3.602 1.00 15.22 H new ATOM 0 HA2 GLY A 32 -6.323 1.511 3.777 1.00 42.23 H new ATOM 0 HA3 GLY A 32 -5.102 2.360 4.704 1.00 42.23 H new HETATM 473 N MND A 33 -5.719 3.031 1.840 1.00 54.10 N HETATM 474 CA MND A 33 -5.463 3.710 0.579 1.00 0.03 C HETATM 475 CB MND A 33 -5.677 5.225 0.631 1.00 71.04 C HETATM 476 CG MND A 33 -5.519 5.780 -0.791 1.00 32.32 C HETATM 477 OD1 MND A 33 -4.440 5.647 -1.360 1.00 20.14 O HETATM 478 ND2 MND A 33 -6.601 6.210 -1.451 1.00 5.42 N HETATM 479 CE2 MND A 33 -6.609 6.535 -2.874 1.00 60.14 C HETATM 480 C MND A 33 -6.410 3.056 -0.415 1.00 64.12 C HETATM 481 O MND A 33 -7.568 2.785 -0.072 1.00 65.32 O HETATM 0 HE23 MND A 33 -5.895 7.335 -3.068 1.00 60.14 H new HETATM 0 HE22 MND A 33 -6.331 5.653 -3.450 1.00 60.14 H new HETATM 0 HE21 MND A 33 -7.607 6.860 -3.167 1.00 60.14 H new HETATM 0 HD2 MND A 33 -7.471 6.317 -0.929 1.00 5.42 H new HETATM 0 HB3 MND A 33 -6.668 5.456 1.021 1.00 71.04 H new HETATM 0 HB2 MND A 33 -4.954 5.688 1.303 1.00 71.04 H new HETATM 0 HA MND A 33 -4.414 3.606 0.303 1.00 0.03 H new ATOM 490 N ILE A 34 -5.910 2.707 -1.597 1.00 62.11 N ATOM 491 CA ILE A 34 -6.723 2.068 -2.615 1.00 65.43 C ATOM 492 C ILE A 34 -6.407 0.574 -2.676 1.00 51.32 C ATOM 493 O ILE A 34 -5.255 0.156 -2.722 1.00 52.22 O ATOM 494 CB ILE A 34 -6.639 2.816 -3.961 1.00 10.00 C ATOM 495 CG1 ILE A 34 -7.474 2.047 -5.008 1.00 31.10 C ATOM 496 CG2 ILE A 34 -5.215 3.093 -4.459 1.00 34.14 C ATOM 497 CD1 ILE A 34 -7.960 2.932 -6.150 1.00 14.20 C ATOM 0 H ILE A 34 -4.939 2.859 -1.870 1.00 62.11 H new ATOM 0 HA ILE A 34 -7.777 2.135 -2.344 1.00 65.43 H new ATOM 0 HB ILE A 34 -7.052 3.812 -3.800 1.00 10.00 H new ATOM 0 HG12 ILE A 34 -6.874 1.233 -5.416 1.00 31.10 H new ATOM 0 HG13 ILE A 34 -8.334 1.593 -4.516 1.00 31.10 H new ATOM 0 HG21 ILE A 34 -5.259 3.622 -5.411 1.00 34.14 H new ATOM 0 HG22 ILE A 34 -4.686 3.705 -3.728 1.00 34.14 H new ATOM 0 HG23 ILE A 34 -4.686 2.149 -4.592 1.00 34.14 H new ATOM 0 HD11 ILE A 34 -8.540 2.334 -6.852 1.00 14.20 H new ATOM 0 HD12 ILE A 34 -8.585 3.731 -5.751 1.00 14.20 H new ATOM 0 HD13 ILE A 34 -7.102 3.365 -6.665 1.00 14.20 H new HETATM 509 N MND A 35 -7.436 -0.262 -2.675 1.00 61.44 N HETATM 510 CA MND A 35 -7.284 -1.709 -2.751 1.00 24.32 C HETATM 511 CB MND A 35 -7.496 -2.126 -4.205 1.00 53.25 C HETATM 512 CG MND A 35 -7.539 -3.638 -4.384 1.00 55.22 C HETATM 513 OD1 MND A 35 -6.604 -4.229 -4.928 1.00 12.31 O HETATM 514 ND2 MND A 35 -8.649 -4.268 -3.986 1.00 24.50 N HETATM 515 CE2 MND A 35 -8.789 -5.711 -3.941 1.00 73.31 C HETATM 516 C MND A 35 -8.283 -2.337 -1.798 1.00 74.31 C HETATM 517 O MND A 35 -9.488 -2.275 -2.051 1.00 42.13 O HETATM 0 HE23 MND A 35 -8.645 -6.122 -4.940 1.00 73.31 H new HETATM 0 HE22 MND A 35 -8.041 -6.128 -3.266 1.00 73.31 H new HETATM 0 HE21 MND A 35 -9.786 -5.969 -3.582 1.00 73.31 H new HETATM 0 HD2 MND A 35 -9.445 -3.700 -3.697 1.00 24.50 H new HETATM 0 HB3 MND A 35 -8.428 -1.695 -4.570 1.00 53.25 H new HETATM 0 HB2 MND A 35 -6.693 -1.715 -4.817 1.00 53.25 H new HETATM 0 HA MND A 35 -6.291 -2.046 -2.452 1.00 24.32 H new ATOM 526 N VAL A 36 -7.812 -2.913 -0.695 1.00 51.05 N ATOM 527 CA VAL A 36 -8.665 -3.528 0.309 1.00 73.14 C ATOM 528 C VAL A 36 -8.224 -3.024 1.688 1.00 2.30 C ATOM 529 O VAL A 36 -7.025 -2.841 1.946 1.00 64.21 O ATOM 530 CB VAL A 36 -8.781 -5.056 0.101 1.00 4.53 C ATOM 531 CG1 VAL A 36 -7.433 -5.778 0.089 1.00 60.34 C ATOM 532 CG2 VAL A 36 -9.699 -5.715 1.139 1.00 75.40 C ATOM 0 H VAL A 36 -6.818 -2.965 -0.474 1.00 51.05 H new ATOM 0 HA VAL A 36 -9.706 -3.220 0.212 1.00 73.14 H new ATOM 0 HB VAL A 36 -9.223 -5.163 -0.890 1.00 4.53 H new ATOM 0 HG11 VAL A 36 -7.593 -6.846 -0.061 1.00 60.34 H new ATOM 0 HG12 VAL A 36 -6.818 -5.386 -0.721 1.00 60.34 H new ATOM 0 HG13 VAL A 36 -6.926 -5.618 1.040 1.00 60.34 H new ATOM 0 HG21 VAL A 36 -9.749 -6.788 0.952 1.00 75.40 H new ATOM 0 HG22 VAL A 36 -9.303 -5.539 2.139 1.00 75.40 H new ATOM 0 HG23 VAL A 36 -10.699 -5.287 1.065 1.00 75.40 H new HETATM 542 O HTN A 37 -11.082 -1.030 3.963 1.00 51.21 O HETATM 543 C HTN A 37 -9.859 -0.933 4.073 1.00 5.21 C HETATM 544 CE HTN A 37 -10.927 -2.266 7.284 1.00 70.24 C HETATM 545 N HTN A 37 -9.196 -2.678 2.533 1.00 53.41 N HETATM 546 CA HTN A 37 -8.969 -2.156 3.876 1.00 52.33 C HETATM 547 CB HTN A 37 -9.205 -3.217 4.954 1.00 14.01 C HETATM 548 OG HTN A 37 -8.428 -4.374 4.681 1.00 13.35 O HETATM 549 CG HTN A 37 -8.672 -2.705 6.301 1.00 43.44 C HETATM 550 OD1 HTN A 37 -7.468 -2.809 6.513 1.00 55.33 O HETATM 551 ND2 HTN A 37 -9.467 -2.326 7.285 1.00 21.21 N HETATM 0 HD22 HTN A 37 -9.007 -2.041 8.149 1.00 21.21 H new HETATM 0 HOG HTN A 37 -7.595 -4.337 5.196 1.00 13.35 H new HETATM 0 HE3 HTN A 37 -11.263 -1.583 6.504 1.00 70.24 H new HETATM 0 HE2 HTN A 37 -11.332 -3.260 7.094 1.00 70.24 H new HETATM 0 HE1 HTN A 37 -11.277 -1.911 8.253 1.00 70.24 H new HETATM 0 HB3 HTN A 37 -10.273 -3.433 4.974 1.00 14.01 H new HETATM 0 HA HTN A 37 -7.924 -1.864 3.978 1.00 52.33 H new HETATM 0 H HTN A 37 -9.864 -2.219 1.914 1.00 53.41 H new ATOM 560 N ALA A 38 -9.248 0.231 4.302 1.00 14.12 N ATOM 561 CA ALA A 38 -9.955 1.491 4.489 1.00 42.50 C ATOM 562 C ALA A 38 -9.481 2.457 3.412 1.00 40.13 C ATOM 563 O ALA A 38 -8.275 2.590 3.207 1.00 71.24 O ATOM 564 CB ALA A 38 -9.701 2.047 5.893 1.00 74.41 C ATOM 0 H ALA A 38 -8.234 0.322 4.363 1.00 14.12 H new ATOM 0 HA ALA A 38 -11.031 1.343 4.398 1.00 42.50 H new ATOM 0 HB1 ALA A 38 -10.237 2.988 6.014 1.00 74.41 H new ATOM 0 HB2 ALA A 38 -10.052 1.331 6.637 1.00 74.41 H new ATOM 0 HB3 ALA A 38 -8.633 2.218 6.029 1.00 74.41 H new HETATM 570 N MND A 39 -10.403 3.204 2.811 1.00 63.40 N HETATM 571 CA MND A 39 -10.097 4.154 1.757 1.00 45.23 C HETATM 572 CB MND A 39 -10.160 5.610 2.217 1.00 0.05 C HETATM 573 CG MND A 39 -9.792 6.494 1.021 1.00 51.14 C HETATM 574 OD1 MND A 39 -8.846 6.216 0.295 1.00 24.53 O HETATM 575 ND2 MND A 39 -10.587 7.519 0.714 1.00 63.32 N HETATM 576 CE2 MND A 39 -10.698 8.058 -0.635 1.00 41.30 C HETATM 577 C MND A 39 -11.050 3.944 0.598 1.00 52.02 C HETATM 578 O MND A 39 -12.230 4.295 0.687 1.00 11.51 O HETATM 0 HE23 MND A 39 -9.722 8.412 -0.967 1.00 41.30 H new HETATM 0 HE22 MND A 39 -11.050 7.278 -1.310 1.00 41.30 H new HETATM 0 HE21 MND A 39 -11.405 8.888 -0.638 1.00 41.30 H new HETATM 0 HD2 MND A 39 -11.142 7.945 1.456 1.00 63.32 H new HETATM 0 HB3 MND A 39 -11.159 5.854 2.579 1.00 0.05 H new HETATM 0 HB2 MND A 39 -9.471 5.780 3.044 1.00 0.05 H new HETATM 0 HA MND A 39 -9.068 3.967 1.451 1.00 45.23 H new ATOM 587 N VAL A 40 -10.586 3.270 -0.445 1.00 72.53 N ATOM 588 CA VAL A 40 -11.393 3.020 -1.625 1.00 22.40 C ATOM 589 C VAL A 40 -11.059 1.643 -2.186 1.00 74.41 C ATOM 590 O VAL A 40 -9.909 1.204 -2.127 1.00 41.55 O ATOM 591 CB VAL A 40 -11.177 4.188 -2.609 1.00 54.23 C ATOM 592 CG1 VAL A 40 -9.699 4.402 -2.950 1.00 5.54 C ATOM 593 CG2 VAL A 40 -11.982 4.009 -3.902 1.00 34.34 C ATOM 0 H VAL A 40 -9.643 2.884 -0.495 1.00 72.53 H new ATOM 0 HA VAL A 40 -12.459 2.990 -1.400 1.00 22.40 H new ATOM 0 HB VAL A 40 -11.540 5.076 -2.092 1.00 54.23 H new ATOM 0 HG11 VAL A 40 -9.603 5.236 -3.646 1.00 5.54 H new ATOM 0 HG12 VAL A 40 -9.144 4.624 -2.039 1.00 5.54 H new ATOM 0 HG13 VAL A 40 -9.297 3.499 -3.409 1.00 5.54 H new ATOM 0 HG21 VAL A 40 -11.799 4.855 -4.565 1.00 34.34 H new ATOM 0 HG22 VAL A 40 -11.675 3.087 -4.397 1.00 34.34 H new ATOM 0 HG23 VAL A 40 -13.045 3.957 -3.665 1.00 34.34 H new HETATM 603 N DSN A 41 -12.044 0.980 -2.791 1.00 71.33 N HETATM 604 CA DSN A 41 -11.837 -0.344 -3.358 1.00 22.40 C HETATM 605 C DSN A 41 -12.853 -1.273 -2.714 1.00 44.35 C HETATM 606 O DSN A 41 -14.053 -1.167 -2.976 1.00 71.14 O HETATM 607 CB DSN A 41 -11.873 -0.319 -4.890 1.00 74.40 C HETATM 608 OG DSN A 41 -11.270 -1.473 -5.464 1.00 22.45 O HETATM 0 HG DSN A 41 -11.317 -1.415 -6.441 1.00 22.45 H new HETATM 0 HB3 DSN A 41 -12.908 -0.248 -5.226 1.00 74.40 H new HETATM 0 HB2 DSN A 41 -11.359 0.573 -5.249 1.00 74.40 H new HETATM 0 HA DSN A 41 -10.839 -0.721 -3.135 1.00 22.40 H new ATOM 614 N VAL A 42 -12.380 -2.063 -1.753 1.00 31.20 N ATOM 615 CA VAL A 42 -13.173 -3.033 -1.021 1.00 42.55 C ATOM 616 C VAL A 42 -12.894 -2.858 0.470 1.00 20.24 C ATOM 617 O VAL A 42 -11.737 -2.849 0.884 1.00 53.43 O ATOM 618 CB VAL A 42 -12.814 -4.457 -1.515 1.00 3.23 C ATOM 619 CG1 VAL A 42 -13.753 -5.511 -0.907 1.00 23.01 C ATOM 620 CG2 VAL A 42 -12.862 -4.596 -3.048 1.00 64.24 C ATOM 0 H VAL A 42 -11.404 -2.041 -1.457 1.00 31.20 H new ATOM 0 HA VAL A 42 -14.239 -2.882 -1.191 1.00 42.55 H new ATOM 0 HB VAL A 42 -11.789 -4.625 -1.185 1.00 3.23 H new ATOM 0 HG11 VAL A 42 -13.476 -6.500 -1.273 1.00 23.01 H new ATOM 0 HG12 VAL A 42 -13.669 -5.489 0.180 1.00 23.01 H new ATOM 0 HG13 VAL A 42 -14.781 -5.292 -1.196 1.00 23.01 H new ATOM 0 HG21 VAL A 42 -12.601 -5.616 -3.329 1.00 64.24 H new ATOM 0 HG22 VAL A 42 -13.867 -4.368 -3.403 1.00 64.24 H new ATOM 0 HG23 VAL A 42 -12.152 -3.902 -3.499 1.00 64.24 H new HETATM 630 N DSG A 43 -13.930 -2.775 1.302 1.00 65.33 N HETATM 631 CA DSG A 43 -13.768 -2.642 2.745 1.00 51.40 C HETATM 632 C DSG A 43 -14.622 -1.490 3.249 1.00 41.22 C HETATM 633 O DSG A 43 -15.849 -1.579 3.142 1.00 21.13 O HETATM 634 CB DSG A 43 -14.127 -3.978 3.415 1.00 13.41 C HETATM 635 CG DSG A 43 -13.403 -4.148 4.736 1.00 4.11 C HETATM 636 OD1 DSG A 43 -12.326 -4.727 4.779 1.00 41.05 O HETATM 637 ND2 DSG A 43 -13.980 -3.691 5.830 1.00 23.21 N HETATM 0 HD22 DSG A 43 -13.515 -3.792 6.732 1.00 23.21 H new HETATM 0 HD21 DSG A 43 -14.891 -3.236 5.774 1.00 23.21 H new HETATM 0 HB3 DSG A 43 -15.203 -4.026 3.580 1.00 13.41 H new HETATM 0 HB2 DSG A 43 -13.869 -4.801 2.749 1.00 13.41 H new HETATM 0 HA DSG A 43 -12.733 -2.411 2.999 1.00 51.40 H new HETATM 0 H DSG A 43 -14.548 -2.140 0.798 1.00 65.33 H new HETATM 644 N M2S A 44 -14.002 -0.382 3.671 1.00 12.02 N HETATM 645 CA M2S A 44 -14.682 0.801 4.193 1.00 5.21 C HETATM 646 CB M2S A 44 -14.535 0.887 5.759 1.00 53.43 C HETATM 647 CG1 M2S A 44 -14.112 -0.461 6.398 1.00 71.22 C HETATM 648 CG2 M2S A 44 -13.467 1.881 6.260 1.00 52.55 C HETATM 649 CG M2S A 44 -15.905 1.181 6.414 1.00 71.43 C HETATM 650 SD M2S A 44 -16.638 2.847 6.360 1.00 14.21 S HETATM 651 OE M2S A 44 -17.618 2.761 7.914 1.00 41.11 O HETATM 652 CE M2S A 44 -17.984 2.554 5.183 1.00 34.03 C HETATM 653 C M2S A 44 -14.209 2.051 3.424 1.00 30.44 C HETATM 654 O M2S A 44 -13.032 2.167 3.086 1.00 51.13 O HETATM 0 HG23 M2S A 44 -12.491 1.593 5.870 1.00 52.55 H new HETATM 0 HG22 M2S A 44 -13.714 2.885 5.914 1.00 52.55 H new HETATM 0 HG21 M2S A 44 -13.441 1.869 7.350 1.00 52.55 H new HETATM 0 HG13 M2S A 44 -14.862 -1.220 6.176 1.00 71.22 H new HETATM 0 HG12 M2S A 44 -13.150 -0.771 5.990 1.00 71.22 H new HETATM 0 HG11 M2S A 44 -14.027 -0.341 7.478 1.00 71.22 H new HETATM 0 HG3 M2S A 44 -16.627 0.501 5.961 1.00 71.43 H new HETATM 0 HG2 M2S A 44 -15.821 0.904 7.465 1.00 71.43 H new HETATM 0 HE3 M2S A 44 -18.542 3.478 5.031 1.00 34.03 H new HETATM 0 HE2 M2S A 44 -17.569 2.220 4.232 1.00 34.03 H new HETATM 0 HE1 M2S A 44 -18.651 1.787 5.577 1.00 34.03 H new HETATM 0 HA M2S A 44 -15.756 0.732 4.022 1.00 5.21 H new HETATM 668 N DSG A 45 -15.079 3.061 3.338 1.00 45.42 N HETATM 669 CA DSG A 45 -14.857 4.349 2.684 1.00 34.34 C HETATM 670 C DSG A 45 -15.732 4.379 1.436 1.00 2.32 C HETATM 671 O DSG A 45 -16.961 4.443 1.581 1.00 31.31 O HETATM 672 CB DSG A 45 -15.278 5.501 3.615 1.00 62.12 C HETATM 673 CG DSG A 45 -14.334 5.708 4.780 1.00 32.23 C HETATM 674 OD1 DSG A 45 -14.649 5.293 5.893 1.00 62.05 O HETATM 675 ND2 DSG A 45 -13.228 6.408 4.584 1.00 73.42 N HETATM 0 HD22 DSG A 45 -12.577 6.560 5.355 1.00 73.42 H new HETATM 0 HD21 DSG A 45 -13.026 6.795 3.662 1.00 73.42 H new HETATM 0 HB3 DSG A 45 -15.337 6.423 3.036 1.00 62.12 H new HETATM 0 HB2 DSG A 45 -16.278 5.301 3.999 1.00 62.12 H new HETATM 0 HA DSG A 45 -13.802 4.469 2.438 1.00 34.34 H new ATOM 682 N GLN A 46 -15.143 4.297 0.239 1.00 21.24 N ATOM 683 CA GLN A 46 -15.900 4.319 -1.011 1.00 13.31 C ATOM 684 C GLN A 46 -15.676 3.060 -1.854 1.00 60.10 C ATOM 685 O GLN A 46 -14.619 2.415 -1.826 1.00 23.53 O ATOM 686 CB GLN A 46 -15.608 5.587 -1.832 1.00 50.24 C ATOM 687 CG GLN A 46 -16.078 6.897 -1.182 1.00 3.31 C ATOM 688 CD GLN A 46 -14.984 7.578 -0.366 1.00 22.02 C ATOM 689 OE1 GLN A 46 -14.949 7.477 0.858 1.00 62.24 O ATOM 690 NE2 GLN A 46 -14.137 8.379 -0.988 1.00 31.11 N ATOM 0 H GLN A 46 -14.134 4.214 0.112 1.00 21.24 H new ATOM 0 HA GLN A 46 -16.953 4.335 -0.729 1.00 13.31 H new ATOM 0 HB2 GLN A 46 -14.534 5.650 -2.008 1.00 50.24 H new ATOM 0 HB3 GLN A 46 -16.086 5.490 -2.807 1.00 50.24 H new ATOM 0 HG2 GLN A 46 -16.423 7.579 -1.959 1.00 3.31 H new ATOM 0 HG3 GLN A 46 -16.932 6.691 -0.536 1.00 3.31 H new ATOM 0 HE21 GLN A 46 -14.167 8.462 -2.004 1.00 31.11 H new ATOM 0 HE22 GLN A 46 -13.454 8.914 -0.452 1.00 31.11 H new HETATM 699 N 2TL A 47 -16.730 2.703 -2.577 1.00 33.14 N HETATM 700 CA 2TL A 47 -16.814 1.574 -3.477 1.00 54.05 C HETATM 701 CB 2TL A 47 -17.549 2.057 -4.757 1.00 63.21 C HETATM 702 OG1 2TL A 47 -18.507 3.082 -4.494 1.00 53.13 O HETATM 703 CG2 2TL A 47 -18.277 0.971 -5.561 1.00 44.22 C HETATM 704 C 2TL A 47 -17.519 0.416 -2.773 1.00 54.03 C HETATM 705 O 2TL A 47 -18.618 0.583 -2.240 1.00 41.23 O HETATM 0 HG23 2TL A 47 -17.560 0.218 -5.888 1.00 44.22 H new HETATM 0 HG22 2TL A 47 -19.035 0.501 -4.935 1.00 44.22 H new HETATM 0 HG21 2TL A 47 -18.754 1.421 -6.432 1.00 44.22 H new HETATM 0 HG1 2TL A 47 -18.938 3.350 -5.332 1.00 53.13 H new HETATM 0 HB 2TL A 47 -16.718 2.429 -5.356 1.00 63.21 H new HETATM 0 HA 2TL A 47 -15.832 1.200 -3.767 1.00 54.05 H new HETATM 0 H 2TL A 47 -17.122 3.604 -2.851 1.00 33.14 H new ATOM 713 N THR A 48 -16.952 -0.784 -2.859 1.00 74.21 N ATOM 714 CA THR A 48 -17.488 -2.005 -2.271 1.00 61.24 C ATOM 715 C THR A 48 -17.324 -1.983 -0.737 1.00 41.54 C ATOM 716 O THR A 48 -16.376 -2.570 -0.208 1.00 61.43 O ATOM 717 CB THR A 48 -16.799 -3.175 -2.999 1.00 75.44 C ATOM 718 OG1 THR A 48 -17.049 -3.069 -4.400 1.00 13.20 O ATOM 719 CG2 THR A 48 -17.240 -4.565 -2.541 1.00 72.34 C ATOM 720 OXT THR A 48 -18.189 -1.419 -0.073 1.00 15.00 O ATOM 0 H THR A 48 -16.076 -0.937 -3.358 1.00 74.21 H new ATOM 0 HA THR A 48 -18.564 -2.113 -2.409 1.00 61.24 H new ATOM 0 HB THR A 48 -15.740 -3.087 -2.755 1.00 75.44 H new ATOM 0 HG1 THR A 48 -16.611 -3.811 -4.867 1.00 13.20 H new ATOM 0 HG21 THR A 48 -16.701 -5.323 -3.109 1.00 72.34 H new ATOM 0 HG22 THR A 48 -17.022 -4.684 -1.480 1.00 72.34 H new ATOM 0 HG23 THR A 48 -18.311 -4.680 -2.707 1.00 72.34 H new TER 728 THR A 48