USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, 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 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 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 44 M2S H2 : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 44 M2S H : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 45 DSG H2 : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 45 DSG H : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 140:sc= 0.777 USER MOD Single : A 23 DHV OG3 : rot 130:sc= -0.17 USER MOD Single : A 29 HTN OG : rot -160:sc= 0.103 USER MOD Single : A 31 DHV OG3 : rot 55:sc= 0.429 USER MOD Single : A 37 HTN OG : rot 180:sc= -0.0193 USER MOD Single : A 41 DSN OG : rot -22:sc= 0.318 USER MOD Single : A 44 M2S CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0.271 K(o=0.27,f=-0.4) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -45:sc= 0.495 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 18.090 3.325 3.973 1.00 50.32 C HETATM 2 O1 MHE A 0 19.120 3.956 3.696 1.00 21.12 O HETATM 3 C2 MHE A 0 17.137 3.651 4.982 1.00 44.41 C HETATM 4 O2 MHE A 0 15.969 3.950 4.703 1.00 11.10 O HETATM 5 C3 MHE A 0 17.510 3.318 6.430 1.00 14.44 C HETATM 6 C4 MHE A 0 19.020 3.233 6.721 1.00 35.34 C HETATM 7 C5 MHE A 0 19.388 3.177 8.219 1.00 13.51 C HETATM 8 C6 MHE A 0 19.230 4.561 8.874 1.00 44.31 C HETATM 9 C7 MHE A 0 20.853 2.733 8.317 1.00 72.02 C HETATM 10 C8 MHE A 0 18.545 2.140 8.967 1.00 74.03 C HETATM 0 H8B MHE A 0 17.490 2.399 8.881 1.00 74.03 H new HETATM 0 H8A MHE A 0 18.713 1.154 8.534 1.00 74.03 H new HETATM 0 H8 MHE A 0 18.831 2.128 10.019 1.00 74.03 H new HETATM 0 H7B MHE A 0 20.967 1.750 7.860 1.00 72.02 H new HETATM 0 H7A MHE A 0 21.486 3.451 7.796 1.00 72.02 H new HETATM 0 H7 MHE A 0 21.148 2.682 9.365 1.00 72.02 H new HETATM 0 H6B MHE A 0 19.887 5.275 8.378 1.00 44.31 H new HETATM 0 H6A MHE A 0 18.196 4.893 8.779 1.00 44.31 H new HETATM 0 H6 MHE A 0 19.495 4.496 9.929 1.00 44.31 H new HETATM 0 H4A MHE A 0 19.421 2.347 6.229 1.00 35.34 H new HETATM 0 H4 MHE A 0 19.511 4.096 6.273 1.00 35.34 H new HETATM 0 H3A MHE A 0 17.074 4.074 7.083 1.00 14.44 H new HETATM 0 H3 MHE A 0 17.052 2.365 6.695 1.00 14.44 H new ATOM 24 N GLY A 1 17.678 2.184 3.408 1.00 45.23 N ATOM 25 CA GLY A 1 18.287 1.727 2.172 1.00 42.42 C ATOM 26 C GLY A 1 17.666 2.437 0.984 1.00 71.24 C ATOM 27 O GLY A 1 16.551 2.956 1.082 1.00 3.23 O ATOM 0 H3 GLY A 1 18.113 1.689 4.213 1.00 45.23 H new ATOM 0 HA2 GLY A 1 19.360 1.915 2.196 1.00 42.42 H new ATOM 0 HA3 GLY A 1 18.155 0.650 2.070 1.00 42.42 H new HETATM 31 N I2M A 2 18.357 2.392 -0.150 1.00 60.50 N HETATM 32 CA I2M A 2 17.929 3.027 -1.387 1.00 62.33 C HETATM 33 CB I2M A 2 18.809 4.290 -1.667 1.00 2.24 C HETATM 34 CG3 I2M A 2 20.264 3.922 -2.019 1.00 23.33 C HETATM 35 CG2 I2M A 2 18.206 5.065 -2.853 1.00 55.42 C HETATM 36 CG1 I2M A 2 18.980 5.257 -0.459 1.00 21.42 C HETATM 37 CD1 I2M A 2 17.727 5.944 0.086 1.00 74.53 C HETATM 38 C I2M A 2 17.932 1.950 -2.491 1.00 33.40 C HETATM 39 O I2M A 2 18.962 1.318 -2.752 1.00 45.12 O HETATM 0 HG33 I2M A 2 20.712 3.376 -1.189 1.00 23.33 H new HETATM 0 HG32 I2M A 2 20.275 3.298 -2.913 1.00 23.33 H new HETATM 0 HG31 I2M A 2 20.835 4.832 -2.205 1.00 23.33 H new HETATM 0 HG23 I2M A 2 18.189 4.425 -3.735 1.00 55.42 H new HETATM 0 HG22 I2M A 2 17.189 5.372 -2.608 1.00 55.42 H new HETATM 0 HG21 I2M A 2 18.812 5.948 -3.057 1.00 55.42 H new HETATM 0 HG13 I2M A 2 19.437 4.697 0.357 1.00 21.42 H new HETATM 0 HG12 I2M A 2 19.689 6.033 -0.749 1.00 21.42 H new HETATM 0 HD13 I2M A 2 17.272 6.547 -0.700 1.00 74.53 H new HETATM 0 HD12 I2M A 2 17.016 5.190 0.423 1.00 74.53 H new HETATM 0 HD11 I2M A 2 17.999 6.586 0.924 1.00 74.53 H new HETATM 0 HA I2M A 2 16.912 3.415 -1.334 1.00 62.33 H new ATOM 53 N GLY A 3 16.813 1.780 -3.197 1.00 62.00 N ATOM 54 CA GLY A 3 16.653 0.812 -4.277 1.00 43.31 C ATOM 55 C GLY A 3 15.927 -0.441 -3.812 1.00 3.13 C ATOM 56 O GLY A 3 15.021 -0.380 -2.979 1.00 73.40 O ATOM 0 H GLY A 3 15.970 2.329 -3.026 1.00 62.00 H new ATOM 0 HA2 GLY A 3 16.099 1.270 -5.096 1.00 43.31 H new ATOM 0 HA3 GLY A 3 17.633 0.540 -4.669 1.00 43.31 H new HETATM 60 N TBG A 4 16.365 -1.601 -4.280 1.00 52.32 N HETATM 61 CA TBG A 4 15.743 -2.869 -3.919 1.00 65.40 C HETATM 62 CB TBG A 4 15.929 -3.880 -5.089 1.00 0.40 C HETATM 63 CG1 TBG A 4 15.205 -5.199 -4.783 1.00 52.13 C HETATM 64 CG2 TBG A 4 15.287 -3.315 -6.370 1.00 10.12 C HETATM 65 CG3 TBG A 4 17.406 -4.181 -5.414 1.00 40.02 C HETATM 66 C TBG A 4 16.329 -3.328 -2.572 1.00 15.34 C HETATM 67 O TBG A 4 17.515 -3.111 -2.305 1.00 3.03 O HETATM 0 HG33 TBG A 4 17.912 -3.258 -5.698 1.00 40.02 H new HETATM 0 HG32 TBG A 4 17.892 -4.606 -4.536 1.00 40.02 H new HETATM 0 HG31 TBG A 4 17.460 -4.892 -6.238 1.00 40.02 H new HETATM 0 HG23 TBG A 4 14.223 -3.150 -6.201 1.00 10.12 H new HETATM 0 HG22 TBG A 4 15.764 -2.370 -6.630 1.00 10.12 H new HETATM 0 HG21 TBG A 4 15.419 -4.025 -7.187 1.00 10.12 H new HETATM 0 HG13 TBG A 4 15.613 -5.635 -3.871 1.00 52.13 H new HETATM 0 HG12 TBG A 4 14.141 -5.007 -4.648 1.00 52.13 H new HETATM 0 HG11 TBG A 4 15.346 -5.893 -5.612 1.00 52.13 H new HETATM 0 HA TBG A 4 14.666 -2.779 -3.775 1.00 65.40 H new HETATM 0 H TBG A 4 16.825 -1.498 -5.185 1.00 52.32 H new HETATM 79 N TDD A 5 15.517 -3.954 -1.718 1.00 4.02 N HETATM 80 CA TDD A 5 15.901 -4.474 -0.409 1.00 34.33 C HETATM 81 CB TDD A 5 16.048 -6.024 -0.466 1.00 13.33 C HETATM 82 CG1 TDD A 5 14.841 -6.747 -1.098 1.00 4.35 C HETATM 83 CG2 TDD A 5 17.294 -6.376 -1.297 1.00 54.20 C HETATM 84 CG3 TDD A 5 16.284 -6.623 0.931 1.00 40.33 C HETATM 85 C TDD A 5 14.943 -3.934 0.665 1.00 44.43 C HETATM 86 O TDD A 5 13.751 -4.257 0.686 1.00 73.23 O HETATM 0 HG33 TDD A 5 17.197 -6.207 1.356 1.00 40.33 H new HETATM 0 HG32 TDD A 5 15.440 -6.382 1.578 1.00 40.33 H new HETATM 0 HG31 TDD A 5 16.382 -7.706 0.851 1.00 40.33 H new HETATM 0 HG23 TDD A 5 17.182 -5.979 -2.306 1.00 54.20 H new HETATM 0 HG22 TDD A 5 18.177 -5.939 -0.831 1.00 54.20 H new HETATM 0 HG21 TDD A 5 17.406 -7.459 -1.343 1.00 54.20 H new HETATM 0 HG13 TDD A 5 13.943 -6.531 -0.519 1.00 4.35 H new HETATM 0 HG12 TDD A 5 14.704 -6.400 -2.122 1.00 4.35 H new HETATM 0 HG11 TDD A 5 15.021 -7.822 -1.100 1.00 4.35 H new HETATM 0 HA TDD A 5 16.888 -4.116 -0.117 1.00 34.33 H new HETATM 98 N TBG A 6 15.496 -3.166 1.609 1.00 54.44 N HETATM 99 CA TBG A 6 14.773 -2.558 2.719 1.00 21.34 C HETATM 100 CB TBG A 6 15.013 -3.303 4.059 1.00 14.45 C HETATM 101 CG1 TBG A 6 14.510 -4.747 3.938 1.00 25.21 C HETATM 102 CG2 TBG A 6 16.490 -3.377 4.474 1.00 72.53 C HETATM 103 CG3 TBG A 6 14.204 -2.650 5.193 1.00 31.23 C HETATM 104 C TBG A 6 15.110 -1.068 2.732 1.00 71.02 C HETATM 105 O TBG A 6 16.267 -0.683 2.929 1.00 11.42 O HETATM 0 HG33 TBG A 6 14.511 -1.610 5.307 1.00 31.23 H new HETATM 0 HG32 TBG A 6 13.142 -2.690 4.952 1.00 31.23 H new HETATM 0 HG31 TBG A 6 14.385 -3.186 6.125 1.00 31.23 H new HETATM 0 HG23 TBG A 6 17.058 -3.903 3.707 1.00 72.53 H new HETATM 0 HG22 TBG A 6 16.886 -2.368 4.591 1.00 72.53 H new HETATM 0 HG21 TBG A 6 16.576 -3.912 5.420 1.00 72.53 H new HETATM 0 HG13 TBG A 6 13.444 -4.743 3.710 1.00 25.21 H new HETATM 0 HG12 TBG A 6 15.050 -5.255 3.139 1.00 25.21 H new HETATM 0 HG11 TBG A 6 14.678 -5.271 4.879 1.00 25.21 H new HETATM 0 HA TBG A 6 13.696 -2.655 2.582 1.00 21.34 H new HETATM 117 N DAL A 7 14.093 -0.235 2.548 1.00 70.33 N HETATM 118 CA DAL A 7 14.182 1.207 2.502 1.00 74.20 C HETATM 119 CB DAL A 7 13.780 1.800 3.854 1.00 64.33 C HETATM 120 C DAL A 7 13.255 1.687 1.392 1.00 55.41 C HETATM 121 O DAL A 7 12.170 1.125 1.222 1.00 63.53 O HETATM 0 HB3 DAL A 7 12.755 1.512 4.087 1.00 64.33 H new HETATM 0 HB2 DAL A 7 14.448 1.424 4.629 1.00 64.33 H new HETATM 0 HB1 DAL A 7 13.850 2.887 3.810 1.00 64.33 H new HETATM 0 HA DAL A 7 15.203 1.530 2.297 1.00 74.20 H new HETATM 127 N TBG A 8 13.602 2.794 0.738 1.00 63.13 N HETATM 128 CA TBG A 8 12.794 3.354 -0.342 1.00 23.44 C HETATM 129 CB TBG A 8 12.937 4.902 -0.403 1.00 31.14 C HETATM 130 CG1 TBG A 8 12.704 5.524 0.991 1.00 35.00 C HETATM 131 CG2 TBG A 8 14.328 5.357 -0.872 1.00 3.13 C HETATM 132 CG3 TBG A 8 11.872 5.495 -1.341 1.00 0.54 C HETATM 133 C TBG A 8 13.194 2.615 -1.628 1.00 22.25 C HETATM 134 O TBG A 8 14.390 2.388 -1.844 1.00 23.52 O HETATM 0 HG33 TBG A 8 12.000 5.085 -2.343 1.00 0.54 H new HETATM 0 HG32 TBG A 8 10.879 5.242 -0.970 1.00 0.54 H new HETATM 0 HG31 TBG A 8 11.981 6.579 -1.376 1.00 0.54 H new HETATM 0 HG23 TBG A 8 15.085 4.981 -0.184 1.00 3.13 H new HETATM 0 HG22 TBG A 8 14.521 4.967 -1.871 1.00 3.13 H new HETATM 0 HG21 TBG A 8 14.366 6.446 -0.894 1.00 3.13 H new HETATM 0 HG13 TBG A 8 11.701 5.275 1.337 1.00 35.00 H new HETATM 0 HG12 TBG A 8 13.438 5.129 1.693 1.00 35.00 H new HETATM 0 HG11 TBG A 8 12.808 6.607 0.928 1.00 35.00 H new HETATM 0 HA TBG A 8 11.727 3.200 -0.181 1.00 23.44 H new HETATM 0 H TBG A 8 14.160 3.410 1.330 1.00 63.13 H new HETATM 146 N TDD A 9 12.225 2.260 -2.475 1.00 2.34 N HETATM 147 CA TDD A 9 12.426 1.554 -3.736 1.00 24.22 C HETATM 148 CB TDD A 9 12.339 2.521 -4.956 1.00 32.45 C HETATM 149 CG1 TDD A 9 11.054 3.370 -5.011 1.00 20.23 C HETATM 150 CG2 TDD A 9 13.525 3.508 -4.923 1.00 53.45 C HETATM 151 CG3 TDD A 9 12.442 1.720 -6.266 1.00 65.54 C HETATM 152 C TDD A 9 11.484 0.339 -3.762 1.00 51.44 C HETATM 153 O TDD A 9 10.283 0.475 -4.008 1.00 72.31 O HETATM 0 HG33 TDD A 9 13.394 1.190 -6.294 1.00 65.54 H new HETATM 0 HG32 TDD A 9 11.625 1.001 -6.318 1.00 65.54 H new HETATM 0 HG31 TDD A 9 12.381 2.401 -7.115 1.00 65.54 H new HETATM 0 HG23 TDD A 9 13.491 4.087 -4.000 1.00 53.45 H new HETATM 0 HG22 TDD A 9 14.462 2.953 -4.969 1.00 53.45 H new HETATM 0 HG21 TDD A 9 13.461 4.182 -5.777 1.00 53.45 H new HETATM 0 HG13 TDD A 9 10.186 2.713 -5.066 1.00 20.23 H new HETATM 0 HG12 TDD A 9 10.986 3.986 -4.114 1.00 20.23 H new HETATM 0 HG11 TDD A 9 11.080 4.012 -5.891 1.00 20.23 H new HETATM 0 HA TDD A 9 13.439 1.160 -3.817 1.00 24.22 H new ATOM 165 N ALA A 10 12.015 -0.870 -3.555 1.00 13.41 N ATOM 166 CA ALA A 10 11.186 -2.070 -3.565 1.00 4.41 C ATOM 167 C ALA A 10 11.637 -3.080 -2.523 1.00 32.23 C ATOM 168 O ALA A 10 12.823 -3.166 -2.203 1.00 21.43 O ATOM 169 CB ALA A 10 11.171 -2.695 -4.964 1.00 53.43 C ATOM 0 H ALA A 10 13.006 -1.039 -3.380 1.00 13.41 H new ATOM 0 HA ALA A 10 10.170 -1.773 -3.303 1.00 4.41 H new ATOM 0 HB1 ALA A 10 10.548 -3.590 -4.956 1.00 53.43 H new ATOM 0 HB2 ALA A 10 10.767 -1.978 -5.679 1.00 53.43 H new ATOM 0 HB3 ALA A 10 12.187 -2.963 -5.254 1.00 53.43 H new ATOM 175 N GLY A 11 10.723 -3.980 -2.173 1.00 32.41 N ATOM 176 CA GLY A 11 10.915 -5.031 -1.197 1.00 30.12 C ATOM 177 C GLY A 11 10.120 -4.639 0.032 1.00 3.14 C ATOM 178 O GLY A 11 8.969 -5.056 0.170 1.00 50.54 O ATOM 0 H GLY A 11 9.790 -3.991 -2.584 1.00 32.41 H new ATOM 0 HA2 GLY A 11 10.574 -5.989 -1.589 1.00 30.12 H new ATOM 0 HA3 GLY A 11 11.971 -5.144 -0.954 1.00 30.12 H new ATOM 182 N ALA A 12 10.741 -3.910 0.964 1.00 71.44 N ATOM 183 CA ALA A 12 10.059 -3.462 2.174 1.00 41.11 C ATOM 184 C ALA A 12 10.510 -2.057 2.566 1.00 74.14 C ATOM 185 O ALA A 12 11.654 -1.686 2.314 1.00 54.31 O ATOM 186 CB ALA A 12 10.288 -4.444 3.330 1.00 53.10 C ATOM 0 H ALA A 12 11.717 -3.619 0.900 1.00 71.44 H new ATOM 0 HA ALA A 12 8.990 -3.430 1.962 1.00 41.11 H new ATOM 0 HB1 ALA A 12 9.769 -4.086 4.219 1.00 53.10 H new ATOM 0 HB2 ALA A 12 9.903 -5.426 3.055 1.00 53.10 H new ATOM 0 HB3 ALA A 12 11.355 -4.519 3.538 1.00 53.10 H new HETATM 192 N TDD A 13 9.687 -1.346 3.333 1.00 41.42 N HETATM 193 CA TDD A 13 9.950 0.001 3.825 1.00 54.01 C HETATM 194 CB TDD A 13 9.936 0.005 5.385 1.00 3.03 C HETATM 195 CG1 TDD A 13 8.664 -0.602 6.018 1.00 35.44 C HETATM 196 CG2 TDD A 13 11.121 -0.844 5.894 1.00 31.53 C HETATM 197 CG3 TDD A 13 10.136 1.423 5.944 1.00 11.31 C HETATM 198 C TDD A 13 8.984 0.950 3.104 1.00 42.32 C HETATM 199 O TDD A 13 7.891 1.236 3.584 1.00 51.41 O HETATM 0 HG33 TDD A 13 11.095 1.815 5.606 1.00 11.31 H new HETATM 0 HG32 TDD A 13 9.334 2.070 5.590 1.00 11.31 H new HETATM 0 HG31 TDD A 13 10.121 1.390 7.033 1.00 11.31 H new HETATM 0 HG23 TDD A 13 11.021 -1.865 5.526 1.00 31.53 H new HETATM 0 HG22 TDD A 13 12.056 -0.417 5.532 1.00 31.53 H new HETATM 0 HG21 TDD A 13 11.123 -0.850 6.984 1.00 31.53 H new HETATM 0 HG13 TDD A 13 7.791 -0.037 5.693 1.00 35.44 H new HETATM 0 HG12 TDD A 13 8.561 -1.641 5.704 1.00 35.44 H new HETATM 0 HG11 TDD A 13 8.741 -0.557 7.104 1.00 35.44 H new HETATM 0 HA TDD A 13 10.948 0.370 3.590 1.00 54.01 H new ATOM 211 N ALA A 14 9.379 1.449 1.933 1.00 42.14 N ATOM 212 CA ALA A 14 8.552 2.343 1.139 1.00 21.13 C ATOM 213 C ALA A 14 8.777 2.081 -0.345 1.00 71.40 C ATOM 214 O ALA A 14 9.915 1.838 -0.750 1.00 60.23 O ATOM 215 CB ALA A 14 8.892 3.796 1.477 1.00 71.40 C ATOM 0 H ALA A 14 10.284 1.241 1.512 1.00 42.14 H new ATOM 0 HA ALA A 14 7.502 2.161 1.370 1.00 21.13 H new ATOM 0 HB1 ALA A 14 8.270 4.463 0.880 1.00 71.40 H new ATOM 0 HB2 ALA A 14 8.706 3.976 2.536 1.00 71.40 H new ATOM 0 HB3 ALA A 14 9.943 3.985 1.256 1.00 71.40 H new HETATM 221 N MND A 15 7.748 2.253 -1.172 1.00 54.23 N HETATM 222 CA MND A 15 7.838 2.053 -2.615 1.00 4.45 C HETATM 223 CB MND A 15 7.811 3.361 -3.435 1.00 64.41 C HETATM 224 CG MND A 15 6.677 4.388 -3.283 1.00 21.00 C HETATM 225 OD1 MND A 15 6.425 5.120 -4.245 1.00 63.43 O HETATM 226 ND2 MND A 15 6.384 4.830 -2.049 1.00 11.31 N HETATM 227 CE2 MND A 15 5.620 6.044 -1.781 1.00 4.34 C HETATM 228 C MND A 15 6.902 0.950 -3.084 1.00 0.35 C HETATM 229 O MND A 15 5.697 1.151 -3.179 1.00 3.55 O HETATM 0 HE23 MND A 15 6.138 6.902 -2.209 1.00 4.34 H new HETATM 0 HE22 MND A 15 4.630 5.957 -2.229 1.00 4.34 H new HETATM 0 HE21 MND A 15 5.520 6.181 -0.704 1.00 4.34 H new HETATM 0 HD2 MND A 15 6.715 4.285 -1.253 1.00 11.31 H new HETATM 0 HB3 MND A 15 8.742 3.886 -3.223 1.00 64.41 H new HETATM 0 HB2 MND A 15 7.839 3.075 -4.486 1.00 64.41 H new HETATM 0 HA MND A 15 8.839 1.680 -2.830 1.00 4.45 H new HETATM 238 N HVA A 16 7.422 -0.250 -3.358 1.00 43.21 N HETATM 239 CA HVA A 16 6.592 -1.377 -3.800 1.00 44.50 C HETATM 240 CB HVA A 16 6.397 -1.331 -5.334 1.00 53.53 C HETATM 241 CG1 HVA A 16 7.706 -1.231 -6.132 1.00 61.14 C HETATM 242 CG2 HVA A 16 5.595 -2.533 -5.849 1.00 51.14 C HETATM 243 OG3 HVA A 16 5.623 -0.184 -5.631 1.00 55.42 O HETATM 244 C HVA A 16 7.086 -2.721 -3.231 1.00 55.11 C HETATM 245 O HVA A 16 8.228 -3.128 -3.450 1.00 14.42 O HETATM 0 HOG3 HVA A 16 5.970 0.244 -6.441 1.00 55.42 H new HETATM 0 HG23 HVA A 16 6.121 -3.455 -5.601 1.00 51.14 H new HETATM 0 HG22 HVA A 16 4.610 -2.541 -5.382 1.00 51.14 H new HETATM 0 HG21 HVA A 16 5.483 -2.459 -6.931 1.00 51.14 H new HETATM 0 HG13 HVA A 16 8.236 -0.321 -5.850 1.00 61.14 H new HETATM 0 HG12 HVA A 16 8.331 -2.097 -5.915 1.00 61.14 H new HETATM 0 HG11 HVA A 16 7.481 -1.204 -7.198 1.00 61.14 H new HETATM 0 HA HVA A 16 5.592 -1.279 -3.377 1.00 44.50 H new ATOM 255 N GLY A 17 6.186 -3.442 -2.557 1.00 12.12 N ATOM 256 CA GLY A 17 6.422 -4.736 -1.933 1.00 41.04 C ATOM 257 C GLY A 17 5.725 -4.742 -0.579 1.00 60.24 C ATOM 258 O GLY A 17 4.615 -5.260 -0.450 1.00 34.22 O ATOM 0 H GLY A 17 5.227 -3.118 -2.428 1.00 12.12 H new ATOM 0 HA2 GLY A 17 6.037 -5.538 -2.563 1.00 41.04 H new ATOM 0 HA3 GLY A 17 7.491 -4.911 -1.812 1.00 41.04 H new ATOM 262 N ALA A 18 6.333 -4.093 0.410 1.00 0.41 N ATOM 263 CA ALA A 18 5.789 -3.971 1.758 1.00 44.31 C ATOM 264 C ALA A 18 6.096 -2.581 2.337 1.00 61.13 C ATOM 265 O ALA A 18 7.174 -2.029 2.094 1.00 12.34 O ATOM 266 CB ALA A 18 6.365 -5.092 2.633 1.00 75.34 C ATOM 0 H ALA A 18 7.234 -3.629 0.294 1.00 0.41 H new ATOM 0 HA ALA A 18 4.704 -4.074 1.732 1.00 44.31 H new ATOM 0 HB1 ALA A 18 5.963 -5.008 3.643 1.00 75.34 H new ATOM 0 HB2 ALA A 18 6.090 -6.059 2.212 1.00 75.34 H new ATOM 0 HB3 ALA A 18 7.451 -5.006 2.666 1.00 75.34 H new ATOM 272 N GLY A 19 5.266 -2.110 3.269 1.00 23.31 N ATOM 273 CA GLY A 19 5.424 -0.824 3.931 1.00 64.11 C ATOM 274 C GLY A 19 4.493 0.254 3.378 1.00 21.33 C ATOM 275 O GLY A 19 3.277 0.075 3.425 1.00 1.11 O ATOM 0 H GLY A 19 4.448 -2.628 3.589 1.00 23.31 H new ATOM 0 HA2 GLY A 19 5.236 -0.946 4.998 1.00 64.11 H new ATOM 0 HA3 GLY A 19 6.457 -0.492 3.825 1.00 64.11 H new HETATM 279 N TBG A 20 5.017 1.414 2.982 1.00 41.30 N HETATM 280 CA TBG A 20 4.218 2.524 2.460 1.00 53.14 C HETATM 281 CB TBG A 20 4.451 3.815 3.294 1.00 35.55 C HETATM 282 CG1 TBG A 20 5.901 4.329 3.277 1.00 21.34 C HETATM 283 CG2 TBG A 20 3.525 4.933 2.787 1.00 31.23 C HETATM 284 CG3 TBG A 20 4.082 3.545 4.769 1.00 40.11 C HETATM 285 C TBG A 20 4.416 2.612 0.939 1.00 43.30 C HETATM 286 O TBG A 20 5.502 2.923 0.445 1.00 71.34 O HETATM 0 HG33 TBG A 20 3.034 3.254 4.834 1.00 40.11 H new HETATM 0 HG32 TBG A 20 4.707 2.742 5.159 1.00 40.11 H new HETATM 0 HG31 TBG A 20 4.245 4.449 5.356 1.00 40.11 H new HETATM 0 HG23 TBG A 20 3.741 5.137 1.738 1.00 31.23 H new HETATM 0 HG22 TBG A 20 2.486 4.619 2.889 1.00 31.23 H new HETATM 0 HG21 TBG A 20 3.691 5.837 3.374 1.00 31.23 H new HETATM 0 HG13 TBG A 20 6.563 3.564 3.684 1.00 21.34 H new HETATM 0 HG12 TBG A 20 6.195 4.556 2.252 1.00 21.34 H new HETATM 0 HG11 TBG A 20 5.974 5.232 3.883 1.00 21.34 H new HETATM 0 HA TBG A 20 3.148 2.356 2.586 1.00 53.14 H new HETATM 298 N MND A 21 3.361 2.323 0.183 1.00 55.54 N HETATM 299 CA MND A 21 3.343 2.317 -1.275 1.00 33.05 C HETATM 300 CB MND A 21 2.817 3.623 -1.864 1.00 71.01 C HETATM 301 CG MND A 21 2.872 3.588 -3.400 1.00 55.12 C HETATM 302 OD1 MND A 21 3.917 3.308 -3.974 1.00 41.13 O HETATM 303 ND2 MND A 21 1.754 3.824 -4.100 1.00 62.12 N HETATM 304 CE2 MND A 21 1.719 3.803 -5.565 1.00 43.11 C HETATM 305 C MND A 21 2.450 1.171 -1.717 1.00 5.24 C HETATM 306 O MND A 21 1.411 0.925 -1.102 1.00 43.03 O HETATM 0 HE23 MND A 21 2.406 4.554 -5.956 1.00 43.11 H new HETATM 0 HE22 MND A 21 2.018 2.817 -5.922 1.00 43.11 H new HETATM 0 HE21 MND A 21 0.708 4.022 -5.908 1.00 43.11 H new HETATM 0 HD2 MND A 21 0.893 4.026 -3.593 1.00 62.12 H new HETATM 0 HB3 MND A 21 1.791 3.788 -1.536 1.00 71.01 H new HETATM 0 HB2 MND A 21 3.409 4.460 -1.493 1.00 71.01 H new HETATM 0 HA MND A 21 4.366 2.200 -1.634 1.00 33.05 H new HETATM 315 N LMQ A 22 2.762 0.520 -2.825 1.00 15.41 N HETATM 316 CA LMQ A 22 1.948 -0.595 -3.288 1.00 23.33 C HETATM 317 CB LMQ A 22 2.121 -0.793 -4.803 1.00 52.55 C HETATM 318 CB2 LMQ A 22 1.205 -1.879 -5.409 1.00 63.01 C HETATM 319 CG LMQ A 22 2.023 0.511 -5.621 1.00 62.41 C HETATM 320 CD LMQ A 22 2.229 0.291 -7.107 1.00 3.31 C HETATM 321 OE1 LMQ A 22 1.281 0.253 -7.888 1.00 52.33 O HETATM 322 NE2 LMQ A 22 3.426 -0.083 -7.500 1.00 31.34 N HETATM 323 C LMQ A 22 2.455 -1.832 -2.534 1.00 12.24 C HETATM 324 O LMQ A 22 3.654 -1.948 -2.261 1.00 24.32 O HETATM 0 HE22 LMQ A 22 3.611 -0.243 -8.490 1.00 31.34 H new HETATM 0 HE21 LMQ A 22 4.170 -0.214 -6.815 1.00 31.34 H new HETATM 0 HB23 LMQ A 22 1.415 -2.838 -4.936 1.00 63.01 H new HETATM 0 HB22 LMQ A 22 0.162 -1.612 -5.239 1.00 63.01 H new HETATM 0 HB21 LMQ A 22 1.390 -1.955 -6.480 1.00 63.01 H new HETATM 0 HG3 LMQ A 22 1.045 0.964 -5.458 1.00 62.41 H new HETATM 0 HG2 LMQ A 22 2.767 1.219 -5.257 1.00 62.41 H new HETATM 0 HB3 LMQ A 22 3.146 -1.154 -4.886 1.00 52.55 H new HETATM 0 HA LMQ A 22 0.889 -0.416 -3.102 1.00 23.33 H new HETATM 0 H LMQ A 22 3.337 1.041 -3.487 1.00 15.41 H new HETATM 335 N DHV A 23 1.563 -2.732 -2.146 1.00 52.21 N HETATM 336 CA DHV A 23 1.879 -3.968 -1.465 1.00 62.33 C HETATM 337 CB DHV A 23 1.566 -5.128 -2.451 1.00 14.33 C HETATM 338 CG1 DHV A 23 2.646 -5.206 -3.545 1.00 11.33 C HETATM 339 CG2 DHV A 23 1.470 -6.505 -1.788 1.00 14.50 C HETATM 340 OG3 DHV A 23 0.326 -4.874 -3.082 1.00 0.14 O HETATM 341 C DHV A 23 1.182 -4.073 -0.104 1.00 74.12 C HETATM 342 O DHV A 23 0.008 -3.711 0.065 1.00 55.11 O HETATM 0 HOG3 DHV A 23 0.427 -4.970 -4.052 1.00 0.14 H new HETATM 0 HG23 DHV A 23 2.417 -6.743 -1.305 1.00 14.50 H new HETATM 0 HG22 DHV A 23 0.675 -6.495 -1.043 1.00 14.50 H new HETATM 0 HG21 DHV A 23 1.249 -7.258 -2.544 1.00 14.50 H new HETATM 0 HG13 DHV A 23 2.672 -4.267 -4.098 1.00 11.33 H new HETATM 0 HG12 DHV A 23 3.618 -5.383 -3.085 1.00 11.33 H new HETATM 0 HG11 DHV A 23 2.414 -6.023 -4.228 1.00 11.33 H new HETATM 0 HA DHV A 23 2.936 -4.016 -1.202 1.00 62.33 H new ATOM 352 N ALA A 24 1.893 -4.708 0.832 1.00 2.03 N ATOM 353 CA ALA A 24 1.461 -4.970 2.192 1.00 74.44 C ATOM 354 C ALA A 24 1.784 -3.834 3.157 1.00 12.11 C ATOM 355 O ALA A 24 2.907 -3.749 3.670 1.00 52.52 O ATOM 356 CB ALA A 24 2.080 -6.286 2.672 1.00 50.34 C ATOM 0 H ALA A 24 2.829 -5.067 0.645 1.00 2.03 H new ATOM 0 HA ALA A 24 0.374 -5.049 2.182 1.00 74.44 H new ATOM 0 HB1 ALA A 24 1.759 -6.488 3.694 1.00 50.34 H new ATOM 0 HB2 ALA A 24 1.756 -7.099 2.022 1.00 50.34 H new ATOM 0 HB3 ALA A 24 3.167 -6.209 2.642 1.00 50.34 H new ATOM 362 N GLY A 25 0.771 -3.047 3.516 1.00 73.44 N ATOM 363 CA GLY A 25 0.944 -1.947 4.443 1.00 33.41 C ATOM 364 C GLY A 25 -0.099 -0.874 4.201 1.00 40.00 C ATOM 365 O GLY A 25 -1.182 -0.991 4.766 1.00 20.54 O ATOM 0 H GLY A 25 -0.183 -3.158 3.172 1.00 73.44 H new ATOM 0 HA2 GLY A 25 0.867 -2.312 5.467 1.00 33.41 H new ATOM 0 HA3 GLY A 25 1.942 -1.523 4.330 1.00 33.41 H new ATOM 369 N GLY A 26 0.245 0.209 3.501 1.00 41.33 N ATOM 370 CA GLY A 26 -0.657 1.313 3.172 1.00 33.22 C ATOM 371 C GLY A 26 -0.294 1.890 1.804 1.00 52.41 C ATOM 372 O GLY A 26 0.896 2.058 1.543 1.00 33.53 O ATOM 0 H GLY A 26 1.188 0.345 3.137 1.00 41.33 H new ATOM 0 HA2 GLY A 26 -1.689 0.962 3.166 1.00 33.22 H new ATOM 0 HA3 GLY A 26 -0.589 2.090 3.934 1.00 33.22 H new HETATM 376 N MND A 27 -1.269 2.299 0.986 1.00 70.12 N HETATM 377 CA MND A 27 -1.063 2.863 -0.357 1.00 2.11 C HETATM 378 CB MND A 27 -1.395 4.369 -0.375 1.00 14.03 C HETATM 379 CG MND A 27 -1.209 5.042 -1.748 1.00 25.22 C HETATM 380 OD1 MND A 27 -0.128 4.999 -2.334 1.00 4.43 O HETATM 381 ND2 MND A 27 -2.113 5.949 -2.136 1.00 32.23 N HETATM 382 CE2 MND A 27 -1.902 7.063 -3.057 1.00 43.01 C HETATM 383 C MND A 27 -1.946 2.073 -1.314 1.00 33.54 C HETATM 384 O MND A 27 -3.110 2.432 -1.456 1.00 13.35 O HETATM 0 HE23 MND A 27 -1.129 7.721 -2.661 1.00 43.01 H new HETATM 0 HE22 MND A 27 -1.589 6.678 -4.028 1.00 43.01 H new HETATM 0 HE21 MND A 27 -2.831 7.622 -3.171 1.00 43.01 H new HETATM 0 HD2 MND A 27 -3.051 5.852 -1.747 1.00 32.23 H new HETATM 0 HB3 MND A 27 -2.427 4.506 -0.053 1.00 14.03 H new HETATM 0 HB2 MND A 27 -0.764 4.877 0.354 1.00 14.03 H new HETATM 0 HA MND A 27 -0.020 2.780 -0.661 1.00 2.11 H new ATOM 393 N ILE A 28 -1.468 0.982 -1.935 1.00 11.21 N ATOM 394 CA ILE A 28 -2.304 0.184 -2.841 1.00 75.14 C ATOM 395 C ILE A 28 -2.073 -1.297 -2.508 1.00 21.14 C ATOM 396 O ILE A 28 -0.937 -1.650 -2.210 1.00 15.51 O ATOM 397 CB ILE A 28 -1.989 0.530 -4.317 1.00 13.02 C ATOM 398 CG1 ILE A 28 -2.024 2.056 -4.573 1.00 72.11 C ATOM 399 CG2 ILE A 28 -2.980 -0.190 -5.247 1.00 71.53 C ATOM 400 CD1 ILE A 28 -1.830 2.453 -6.036 1.00 53.22 C ATOM 0 H ILE A 28 -0.515 0.636 -1.826 1.00 11.21 H new ATOM 0 HA ILE A 28 -3.361 0.410 -2.704 1.00 75.14 H new ATOM 0 HB ILE A 28 -0.976 0.188 -4.530 1.00 13.02 H new ATOM 0 HG12 ILE A 28 -2.980 2.449 -4.226 1.00 72.11 H new ATOM 0 HG13 ILE A 28 -1.247 2.531 -3.974 1.00 72.11 H new ATOM 0 HG21 ILE A 28 -2.752 0.058 -6.284 1.00 71.53 H new ATOM 0 HG22 ILE A 28 -2.895 -1.267 -5.105 1.00 71.53 H new ATOM 0 HG23 ILE A 28 -3.996 0.128 -5.013 1.00 71.53 H new ATOM 0 HD11 ILE A 28 -1.868 3.539 -6.127 1.00 53.22 H new ATOM 0 HD12 ILE A 28 -0.862 2.094 -6.385 1.00 53.22 H new ATOM 0 HD13 ILE A 28 -2.621 2.010 -6.641 1.00 53.22 H new HETATM 412 O HTN A 29 -4.975 -4.088 -1.097 1.00 31.42 O HETATM 413 C HTN A 29 -3.749 -3.977 -1.011 1.00 31.10 C HETATM 414 CE HTN A 29 -1.045 -7.440 -4.458 1.00 4.11 C HETATM 415 N HTN A 29 -3.089 -2.168 -2.526 1.00 54.20 N HETATM 416 CA HTN A 29 -2.916 -3.603 -2.232 1.00 70.42 C HETATM 417 CB HTN A 29 -3.268 -4.460 -3.458 1.00 63.35 C HETATM 418 OG HTN A 29 -2.758 -3.854 -4.634 1.00 12.43 O HETATM 419 CG HTN A 29 -2.701 -5.886 -3.376 1.00 23.55 C HETATM 420 OD1 HTN A 29 -3.050 -6.696 -2.517 1.00 3.33 O HETATM 421 ND2 HTN A 29 -1.826 -6.211 -4.326 1.00 2.13 N HETATM 0 HD22 HTN A 29 -1.682 -5.513 -5.055 1.00 2.13 H new HETATM 0 HOG HTN A 29 -3.234 -4.205 -5.416 1.00 12.43 H new HETATM 0 HE3 HTN A 29 -0.409 -7.563 -3.582 1.00 4.11 H new HETATM 0 HE2 HTN A 29 -1.719 -8.293 -4.539 1.00 4.11 H new HETATM 0 HE1 HTN A 29 -0.424 -7.382 -5.352 1.00 4.11 H new HETATM 0 HB3 HTN A 29 -4.356 -4.525 -3.483 1.00 63.35 H new HETATM 0 HA HTN A 29 -1.869 -3.802 -2.002 1.00 70.42 H new HETATM 430 N TBG A 30 -3.100 -4.119 0.145 1.00 32.34 N HETATM 431 CA TBG A 30 -3.759 -4.443 1.405 1.00 24.12 C HETATM 432 CB TBG A 30 -3.453 -5.893 1.888 1.00 40.21 C HETATM 433 CG1 TBG A 30 -3.915 -6.919 0.842 1.00 50.14 C HETATM 434 CG2 TBG A 30 -1.963 -6.187 2.126 1.00 3.04 C HETATM 435 CG3 TBG A 30 -4.206 -6.180 3.201 1.00 44.41 C HETATM 436 C TBG A 30 -3.364 -3.337 2.384 1.00 53.22 C HETATM 437 O TBG A 30 -2.166 -3.101 2.593 1.00 74.43 O HETATM 0 HG33 TBG A 30 -3.886 -5.472 3.966 1.00 44.41 H new HETATM 0 HG32 TBG A 30 -5.278 -6.076 3.036 1.00 44.41 H new HETATM 0 HG31 TBG A 30 -3.987 -7.195 3.532 1.00 44.41 H new HETATM 0 HG23 TBG A 30 -1.410 -6.040 1.198 1.00 3.04 H new HETATM 0 HG22 TBG A 30 -1.576 -5.512 2.889 1.00 3.04 H new HETATM 0 HG21 TBG A 30 -1.844 -7.218 2.460 1.00 3.04 H new HETATM 0 HG13 TBG A 30 -4.989 -6.819 0.683 1.00 50.14 H new HETATM 0 HG12 TBG A 30 -3.391 -6.742 -0.097 1.00 50.14 H new HETATM 0 HG11 TBG A 30 -3.693 -7.925 1.197 1.00 50.14 H new HETATM 0 HA TBG A 30 -4.844 -4.461 1.302 1.00 24.12 H new HETATM 449 N DHV A 31 -4.347 -2.576 2.866 1.00 43.45 N HETATM 450 CA DHV A 31 -4.139 -1.502 3.825 1.00 34.04 C HETATM 451 CB DHV A 31 -4.229 -2.115 5.255 1.00 42.13 C HETATM 452 CG1 DHV A 31 -4.127 -1.097 6.396 1.00 63.15 C HETATM 453 CG2 DHV A 31 -5.530 -2.903 5.443 1.00 71.22 C HETATM 454 OG3 DHV A 31 -3.182 -3.042 5.444 1.00 4.04 O HETATM 455 C DHV A 31 -5.072 -0.310 3.564 1.00 54.03 C HETATM 456 O DHV A 31 -6.172 -0.451 3.018 1.00 43.43 O HETATM 0 HOG3 DHV A 31 -2.323 -2.609 5.256 1.00 4.04 H new HETATM 0 HG23 DHV A 31 -6.382 -2.239 5.297 1.00 71.22 H new HETATM 0 HG22 DHV A 31 -5.573 -3.714 4.716 1.00 71.22 H new HETATM 0 HG21 DHV A 31 -5.562 -3.318 6.451 1.00 71.22 H new HETATM 0 HG13 DHV A 31 -3.171 -0.578 6.336 1.00 63.15 H new HETATM 0 HG12 DHV A 31 -4.938 -0.374 6.312 1.00 63.15 H new HETATM 0 HG11 DHV A 31 -4.200 -1.614 7.353 1.00 63.15 H new HETATM 0 HA DHV A 31 -3.146 -1.065 3.716 1.00 34.04 H new ATOM 466 N GLY A 32 -4.652 0.871 4.021 1.00 62.34 N ATOM 467 CA GLY A 32 -5.369 2.121 3.879 1.00 23.03 C ATOM 468 C GLY A 32 -4.855 2.817 2.631 1.00 64.01 C ATOM 469 O GLY A 32 -3.665 3.137 2.539 1.00 32.41 O ATOM 0 H GLY A 32 -3.768 0.978 4.518 1.00 62.34 H new ATOM 0 HA2 GLY A 32 -6.441 1.939 3.800 1.00 23.03 H new ATOM 0 HA3 GLY A 32 -5.217 2.750 4.756 1.00 23.03 H new HETATM 473 N MND A 33 -5.774 3.144 1.738 1.00 14.22 N HETATM 474 CA MND A 33 -5.551 3.800 0.470 1.00 11.43 C HETATM 475 CB MND A 33 -5.903 5.286 0.568 1.00 52.15 C HETATM 476 CG MND A 33 -5.767 5.928 -0.805 1.00 73.34 C HETATM 477 OD1 MND A 33 -4.820 5.633 -1.531 1.00 51.42 O HETATM 478 ND2 MND A 33 -6.675 6.822 -1.177 1.00 54.24 N HETATM 479 CE2 MND A 33 -6.571 7.669 -2.347 1.00 52.43 C HETATM 480 C MND A 33 -6.445 3.087 -0.530 1.00 44.02 C HETATM 481 O MND A 33 -7.663 3.211 -0.455 1.00 12.42 O HETATM 0 HE23 MND A 33 -5.679 8.290 -2.268 1.00 52.43 H new HETATM 0 HE22 MND A 33 -6.503 7.048 -3.241 1.00 52.43 H new HETATM 0 HE21 MND A 33 -7.452 8.307 -2.414 1.00 52.43 H new HETATM 0 HD2 MND A 33 -7.508 6.920 -0.596 1.00 54.24 H new HETATM 0 HB3 MND A 33 -6.921 5.406 0.939 1.00 52.15 H new HETATM 0 HB2 MND A 33 -5.243 5.781 1.280 1.00 52.15 H new HETATM 0 HA MND A 33 -4.506 3.749 0.166 1.00 11.43 H new ATOM 490 N ILE A 34 -5.891 2.216 -1.363 1.00 14.31 N ATOM 491 CA ILE A 34 -6.662 1.470 -2.341 1.00 53.01 C ATOM 492 C ILE A 34 -6.396 -0.015 -2.158 1.00 41.31 C ATOM 493 O ILE A 34 -5.317 -0.441 -1.736 1.00 61.41 O ATOM 494 CB ILE A 34 -6.434 2.045 -3.766 1.00 13.10 C ATOM 495 CG1 ILE A 34 -7.190 3.401 -3.845 1.00 23.24 C ATOM 496 CG2 ILE A 34 -6.828 1.079 -4.906 1.00 73.33 C ATOM 497 CD1 ILE A 34 -7.700 3.825 -5.224 1.00 53.14 C ATOM 0 H ILE A 34 -4.892 2.009 -1.377 1.00 14.31 H new ATOM 0 HA ILE A 34 -7.735 1.587 -2.186 1.00 53.01 H new ATOM 0 HB ILE A 34 -5.365 2.193 -3.921 1.00 13.10 H new ATOM 0 HG12 ILE A 34 -8.042 3.355 -3.167 1.00 23.24 H new ATOM 0 HG13 ILE A 34 -6.527 4.182 -3.473 1.00 23.24 H new ATOM 0 HG21 ILE A 34 -6.639 1.555 -5.868 1.00 73.33 H new ATOM 0 HG22 ILE A 34 -6.237 0.166 -4.830 1.00 73.33 H new ATOM 0 HG23 ILE A 34 -7.887 0.833 -4.825 1.00 73.33 H new ATOM 0 HD11 ILE A 34 -8.208 4.786 -5.144 1.00 53.14 H new ATOM 0 HD12 ILE A 34 -6.859 3.915 -5.911 1.00 53.14 H new ATOM 0 HD13 ILE A 34 -8.397 3.076 -5.600 1.00 53.14 H new HETATM 509 N MND A 35 -7.389 -0.798 -2.563 1.00 42.11 N HETATM 510 CA MND A 35 -7.378 -2.249 -2.509 1.00 14.04 C HETATM 511 CB MND A 35 -7.849 -2.786 -3.862 1.00 24.42 C HETATM 512 CG MND A 35 -7.688 -4.299 -3.948 1.00 64.12 C HETATM 513 OD1 MND A 35 -6.705 -4.752 -4.532 1.00 73.13 O HETATM 514 ND2 MND A 35 -8.600 -5.085 -3.361 1.00 23.23 N HETATM 515 CE2 MND A 35 -8.387 -6.506 -3.118 1.00 22.44 C HETATM 516 C MND A 35 -8.316 -2.683 -1.395 1.00 13.45 C HETATM 517 O MND A 35 -9.479 -2.270 -1.421 1.00 61.51 O HETATM 0 HE23 MND A 35 -8.217 -7.016 -4.066 1.00 22.44 H new HETATM 0 HE22 MND A 35 -7.518 -6.639 -2.474 1.00 22.44 H new HETATM 0 HE21 MND A 35 -9.267 -6.928 -2.632 1.00 22.44 H new HETATM 0 HD2 MND A 35 -9.485 -4.669 -3.070 1.00 23.23 H new HETATM 0 HB3 MND A 35 -8.895 -2.521 -4.016 1.00 24.42 H new HETATM 0 HB2 MND A 35 -7.279 -2.312 -4.661 1.00 24.42 H new HETATM 0 HA MND A 35 -6.380 -2.637 -2.307 1.00 14.04 H new ATOM 526 N VAL A 36 -7.878 -3.496 -0.434 1.00 1.31 N ATOM 527 CA VAL A 36 -8.746 -3.935 0.659 1.00 1.55 C ATOM 528 C VAL A 36 -8.300 -3.280 1.968 1.00 65.02 C ATOM 529 O VAL A 36 -7.129 -3.358 2.351 1.00 42.43 O ATOM 530 CB VAL A 36 -8.920 -5.464 0.668 1.00 45.40 C ATOM 531 CG1 VAL A 36 -7.611 -6.241 0.799 1.00 4.13 C ATOM 532 CG2 VAL A 36 -9.905 -5.897 1.757 1.00 13.13 C ATOM 0 H VAL A 36 -6.928 -3.864 -0.390 1.00 1.31 H new ATOM 0 HA VAL A 36 -9.767 -3.584 0.508 1.00 1.55 H new ATOM 0 HB VAL A 36 -9.325 -5.715 -0.313 1.00 45.40 H new ATOM 0 HG11 VAL A 36 -7.821 -7.311 0.797 1.00 4.13 H new ATOM 0 HG12 VAL A 36 -6.958 -5.998 -0.039 1.00 4.13 H new ATOM 0 HG13 VAL A 36 -7.119 -5.969 1.733 1.00 4.13 H new ATOM 0 HG21 VAL A 36 -10.010 -6.982 1.742 1.00 13.13 H new ATOM 0 HG22 VAL A 36 -9.532 -5.582 2.731 1.00 13.13 H new ATOM 0 HG23 VAL A 36 -10.876 -5.436 1.574 1.00 13.13 H new HETATM 542 O HTN A 37 -11.185 -0.890 4.216 1.00 30.34 O HETATM 543 C HTN A 37 -9.985 -0.749 3.960 1.00 1.21 C HETATM 544 CE HTN A 37 -9.673 -1.357 8.731 1.00 14.04 C HETATM 545 N HTN A 37 -9.257 -2.667 2.668 1.00 21.45 N HETATM 546 CA HTN A 37 -9.063 -1.957 3.921 1.00 53.24 C HETATM 547 CB HTN A 37 -9.313 -2.801 5.176 1.00 33.33 C HETATM 548 OG HTN A 37 -8.419 -3.893 5.258 1.00 14.12 O HETATM 549 CG HTN A 37 -9.056 -1.914 6.411 1.00 31.32 C HETATM 550 OD1 HTN A 37 -8.058 -1.194 6.467 1.00 14.41 O HETATM 551 ND2 HTN A 37 -9.825 -2.081 7.475 1.00 21.34 N HETATM 0 HD22 HTN A 37 -10.578 -2.766 7.412 1.00 21.34 H new HETATM 0 HOG HTN A 37 -8.606 -4.408 6.070 1.00 14.12 H new HETATM 0 HE3 HTN A 37 -8.685 -1.553 9.147 1.00 14.04 H new HETATM 0 HE2 HTN A 37 -9.785 -0.288 8.551 1.00 14.04 H new HETATM 0 HE1 HTN A 37 -10.436 -1.688 9.436 1.00 14.04 H new HETATM 0 HB3 HTN A 37 -10.335 -3.176 5.133 1.00 33.33 H new HETATM 0 HA HTN A 37 -8.011 -1.672 3.942 1.00 53.24 H new HETATM 0 H HTN A 37 -9.934 -2.323 1.987 1.00 21.45 H new ATOM 560 N ALA A 38 -9.399 0.436 3.822 1.00 42.25 N ATOM 561 CA ALA A 38 -10.109 1.696 3.843 1.00 3.41 C ATOM 562 C ALA A 38 -9.614 2.561 2.697 1.00 34.13 C ATOM 563 O ALA A 38 -8.426 2.518 2.383 1.00 31.25 O ATOM 564 CB ALA A 38 -9.858 2.398 5.184 1.00 24.04 C ATOM 0 H ALA A 38 -8.393 0.542 3.690 1.00 42.25 H new ATOM 0 HA ALA A 38 -11.179 1.526 3.728 1.00 3.41 H new ATOM 0 HB1 ALA A 38 -10.392 3.348 5.203 1.00 24.04 H new ATOM 0 HB2 ALA A 38 -10.213 1.766 5.998 1.00 24.04 H new ATOM 0 HB3 ALA A 38 -8.790 2.579 5.305 1.00 24.04 H new HETATM 570 N MND A 39 -10.481 3.426 2.183 1.00 34.32 N HETATM 571 CA MND A 39 -10.183 4.353 1.098 1.00 35.44 C HETATM 572 CB MND A 39 -10.385 5.783 1.600 1.00 44.22 C HETATM 573 CG MND A 39 -9.645 6.819 0.757 1.00 72.32 C HETATM 574 OD1 MND A 39 -9.643 6.779 -0.464 1.00 4.32 O HETATM 575 ND2 MND A 39 -9.061 7.831 1.402 1.00 4.30 N HETATM 576 CE2 MND A 39 -8.298 8.902 0.778 1.00 44.11 C HETATM 577 C MND A 39 -11.064 3.990 -0.095 1.00 31.42 C HETATM 578 O MND A 39 -12.266 4.261 -0.047 1.00 15.51 O HETATM 0 HE23 MND A 39 -7.448 8.479 0.243 1.00 44.11 H new HETATM 0 HE22 MND A 39 -8.935 9.442 0.078 1.00 44.11 H new HETATM 0 HE21 MND A 39 -7.939 9.588 1.545 1.00 44.11 H new HETATM 0 HD2 MND A 39 -9.157 7.856 2.417 1.00 4.30 H new HETATM 0 HB3 MND A 39 -11.450 6.016 1.600 1.00 44.22 H new HETATM 0 HB2 MND A 39 -10.044 5.852 2.633 1.00 44.22 H new HETATM 0 HA MND A 39 -9.147 4.283 0.768 1.00 35.44 H new ATOM 587 N VAL A 40 -10.538 3.261 -1.087 1.00 45.11 N ATOM 588 CA VAL A 40 -11.329 2.849 -2.248 1.00 12.22 C ATOM 589 C VAL A 40 -10.961 1.429 -2.694 1.00 51.44 C ATOM 590 O VAL A 40 -9.815 1.135 -3.047 1.00 22.32 O ATOM 591 CB VAL A 40 -11.237 3.843 -3.426 1.00 1.20 C ATOM 592 CG1 VAL A 40 -12.290 3.503 -4.493 1.00 25.41 C ATOM 593 CG2 VAL A 40 -11.412 5.317 -3.036 1.00 53.24 C ATOM 0 H VAL A 40 -9.568 2.946 -1.107 1.00 45.11 H new ATOM 0 HA VAL A 40 -12.370 2.850 -1.925 1.00 12.22 H new ATOM 0 HB VAL A 40 -10.222 3.730 -3.808 1.00 1.20 H new ATOM 0 HG11 VAL A 40 -12.214 4.212 -5.318 1.00 25.41 H new ATOM 0 HG12 VAL A 40 -12.118 2.493 -4.865 1.00 25.41 H new ATOM 0 HG13 VAL A 40 -13.286 3.563 -4.054 1.00 25.41 H new ATOM 0 HG21 VAL A 40 -11.332 5.941 -3.926 1.00 53.24 H new ATOM 0 HG22 VAL A 40 -12.392 5.459 -2.580 1.00 53.24 H new ATOM 0 HG23 VAL A 40 -10.636 5.600 -2.324 1.00 53.24 H new HETATM 603 N DSN A 41 -11.967 0.569 -2.837 1.00 31.42 N HETATM 604 CA DSN A 41 -11.797 -0.804 -3.273 1.00 20.11 C HETATM 605 C DSN A 41 -12.762 -1.739 -2.550 1.00 54.34 C HETATM 606 O DSN A 41 -13.912 -1.906 -2.965 1.00 50.34 O HETATM 607 CB DSN A 41 -11.961 -0.890 -4.791 1.00 5.43 C HETATM 608 OG DSN A 41 -10.754 -0.474 -5.408 1.00 73.41 O HETATM 0 HG DSN A 41 -10.243 0.084 -4.785 1.00 73.41 H new HETATM 0 HB3 DSN A 41 -12.203 -1.911 -5.087 1.00 5.43 H new HETATM 0 HB2 DSN A 41 -12.788 -0.259 -5.117 1.00 5.43 H new HETATM 0 HA DSN A 41 -10.789 -1.130 -3.016 1.00 20.11 H new HETATM 0 H DSN A 41 -12.667 0.797 -2.131 1.00 31.42 H new ATOM 614 N VAL A 42 -12.304 -2.320 -1.447 1.00 72.13 N ATOM 615 CA VAL A 42 -13.047 -3.262 -0.640 1.00 2.40 C ATOM 616 C VAL A 42 -12.910 -2.889 0.834 1.00 62.51 C ATOM 617 O VAL A 42 -11.800 -2.812 1.359 1.00 31.41 O ATOM 618 CB VAL A 42 -12.490 -4.678 -0.904 1.00 44.45 C ATOM 619 CG1 VAL A 42 -13.335 -5.739 -0.196 1.00 34.41 C ATOM 620 CG2 VAL A 42 -12.389 -5.049 -2.391 1.00 61.25 C ATOM 0 H VAL A 42 -11.369 -2.136 -1.082 1.00 72.13 H new ATOM 0 HA VAL A 42 -14.105 -3.239 -0.900 1.00 2.40 H new ATOM 0 HB VAL A 42 -11.476 -4.656 -0.504 1.00 44.45 H new ATOM 0 HG11 VAL A 42 -12.922 -6.727 -0.398 1.00 34.41 H new ATOM 0 HG12 VAL A 42 -13.326 -5.554 0.878 1.00 34.41 H new ATOM 0 HG13 VAL A 42 -14.360 -5.692 -0.563 1.00 34.41 H new ATOM 0 HG21 VAL A 42 -11.989 -6.058 -2.488 1.00 61.25 H new ATOM 0 HG22 VAL A 42 -13.379 -5.006 -2.845 1.00 61.25 H new ATOM 0 HG23 VAL A 42 -11.727 -4.346 -2.897 1.00 61.25 H new HETATM 630 N DSG A 43 -14.034 -2.834 1.541 1.00 40.31 N HETATM 631 CA DSG A 43 -14.101 -2.524 2.958 1.00 34.22 C HETATM 632 C DSG A 43 -14.886 -1.243 3.164 1.00 55.40 C HETATM 633 O DSG A 43 -16.078 -1.200 2.849 1.00 63.24 O HETATM 634 CB DSG A 43 -14.774 -3.680 3.714 1.00 21.34 C HETATM 635 CG DSG A 43 -15.172 -3.255 5.123 1.00 15.43 C HETATM 636 OD1 DSG A 43 -14.317 -2.984 5.957 1.00 41.54 O HETATM 637 ND2 DSG A 43 -16.457 -3.105 5.397 1.00 24.34 N HETATM 0 HD22 DSG A 43 -16.749 -2.821 6.332 1.00 24.34 H new HETATM 0 HD21 DSG A 43 -17.156 -3.273 4.673 1.00 24.34 H new HETATM 0 HB3 DSG A 43 -15.657 -4.011 3.167 1.00 21.34 H new HETATM 0 HB2 DSG A 43 -14.094 -4.530 3.766 1.00 21.34 H new HETATM 0 HA DSG A 43 -13.091 -2.389 3.345 1.00 34.22 H new HETATM 644 N M2S A 44 -14.226 -0.227 3.711 1.00 34.13 N HETATM 645 CA M2S A 44 -14.823 1.062 4.013 1.00 32.22 C HETATM 646 CB M2S A 44 -14.592 1.409 5.531 1.00 53.55 C HETATM 647 CG1 M2S A 44 -15.746 0.697 6.262 1.00 14.42 C HETATM 648 CG2 M2S A 44 -13.274 0.825 6.104 1.00 33.34 C HETATM 649 CG M2S A 44 -14.651 2.944 5.815 1.00 53.14 C HETATM 650 SD M2S A 44 -13.964 3.645 7.362 1.00 71.13 S HETATM 651 OE M2S A 44 -15.158 3.014 8.603 1.00 21.15 O HETATM 652 CE M2S A 44 -14.536 5.348 7.204 1.00 60.13 C HETATM 653 C M2S A 44 -14.353 2.111 3.008 1.00 35.30 C HETATM 654 O M2S A 44 -13.153 2.264 2.776 1.00 62.53 O HETATM 0 HG23 M2S A 44 -13.289 -0.261 6.016 1.00 33.34 H new HETATM 0 HG22 M2S A 44 -12.427 1.223 5.545 1.00 33.34 H new HETATM 0 HG21 M2S A 44 -13.179 1.103 7.154 1.00 33.34 H new HETATM 0 HG13 M2S A 44 -16.699 1.079 5.896 1.00 14.42 H new HETATM 0 HG12 M2S A 44 -15.689 -0.375 6.075 1.00 14.42 H new HETATM 0 HG11 M2S A 44 -15.668 0.883 7.333 1.00 14.42 H new HETATM 0 HG3 M2S A 44 -14.146 3.441 4.987 1.00 53.14 H new HETATM 0 HG2 M2S A 44 -15.700 3.237 5.770 1.00 53.14 H new HETATM 0 HE3 M2S A 44 -14.205 5.925 8.068 1.00 60.13 H new HETATM 0 HE2 M2S A 44 -14.125 5.787 6.295 1.00 60.13 H new HETATM 0 HE1 M2S A 44 -15.625 5.363 7.153 1.00 60.13 H new HETATM 0 HA M2S A 44 -15.906 1.037 3.890 1.00 32.22 H new HETATM 668 N DSG A 45 -15.279 2.984 2.613 1.00 0.33 N HETATM 669 CA DSG A 45 -15.038 4.075 1.681 1.00 64.22 C HETATM 670 C DSG A 45 -15.899 3.894 0.448 1.00 50.51 C HETATM 671 O DSG A 45 -17.125 3.866 0.569 1.00 4.21 O HETATM 672 CB DSG A 45 -15.256 5.454 2.326 1.00 73.53 C HETATM 673 CG DSG A 45 -16.669 5.738 2.833 1.00 24.31 C HETATM 674 OD1 DSG A 45 -17.362 6.648 2.377 1.00 10.30 O HETATM 675 ND2 DSG A 45 -17.069 5.074 3.898 1.00 15.24 N HETATM 0 HD22 DSG A 45 -18.004 5.229 4.274 1.00 15.24 H new HETATM 0 HD21 DSG A 45 -16.443 4.405 4.346 1.00 15.24 H new HETATM 0 HB3 DSG A 45 -14.564 5.556 3.162 1.00 73.53 H new HETATM 0 HB2 DSG A 45 -14.991 6.220 1.597 1.00 73.53 H new HETATM 0 HA DSG A 45 -13.989 4.042 1.386 1.00 64.22 H new ATOM 682 N GLN A 46 -15.278 3.884 -0.731 1.00 75.53 N ATOM 683 CA GLN A 46 -15.972 3.713 -2.002 1.00 33.32 C ATOM 684 C GLN A 46 -15.529 2.386 -2.619 1.00 30.11 C ATOM 685 O GLN A 46 -14.440 1.890 -2.338 1.00 50.33 O ATOM 686 CB GLN A 46 -15.693 4.912 -2.929 1.00 44.51 C ATOM 687 CG GLN A 46 -16.564 6.142 -2.624 1.00 0.24 C ATOM 688 CD GLN A 46 -16.335 6.753 -1.241 1.00 22.54 C ATOM 689 OE1 GLN A 46 -15.238 7.153 -0.856 1.00 74.22 O ATOM 690 NE2 GLN A 46 -17.378 6.879 -0.444 1.00 44.22 N ATOM 0 H GLN A 46 -14.269 3.996 -0.829 1.00 75.53 H new ATOM 0 HA GLN A 46 -17.051 3.682 -1.850 1.00 33.32 H new ATOM 0 HB2 GLN A 46 -14.643 5.191 -2.843 1.00 44.51 H new ATOM 0 HB3 GLN A 46 -15.858 4.608 -3.963 1.00 44.51 H new ATOM 0 HG2 GLN A 46 -16.373 6.904 -3.380 1.00 0.24 H new ATOM 0 HG3 GLN A 46 -17.613 5.860 -2.714 1.00 0.24 H new ATOM 0 HE21 GLN A 46 -18.295 6.552 -0.749 1.00 44.22 H new ATOM 0 HE22 GLN A 46 -17.268 7.303 0.477 1.00 44.22 H new HETATM 699 N 2TL A 47 -16.318 1.849 -3.540 1.00 24.33 N HETATM 700 CA 2TL A 47 -16.039 0.592 -4.216 1.00 61.44 C HETATM 701 CB 2TL A 47 -15.912 0.832 -5.738 1.00 20.11 C HETATM 702 OG1 2TL A 47 -16.749 1.884 -6.197 1.00 1.32 O HETATM 703 CG2 2TL A 47 -16.147 -0.415 -6.595 1.00 32.14 C HETATM 704 C 2TL A 47 -17.074 -0.429 -3.728 1.00 42.23 C HETATM 705 O 2TL A 47 -18.253 -0.358 -4.085 1.00 23.24 O HETATM 0 HG23 2TL A 47 -15.417 -1.180 -6.331 1.00 32.14 H new HETATM 0 HG22 2TL A 47 -17.153 -0.796 -6.416 1.00 32.14 H new HETATM 0 HG21 2TL A 47 -16.039 -0.158 -7.649 1.00 32.14 H new HETATM 0 HG1 2TL A 47 -16.631 1.998 -7.163 1.00 1.32 H new HETATM 0 HB 2TL A 47 -14.869 1.122 -5.867 1.00 20.11 H new HETATM 0 HA 2TL A 47 -15.071 0.156 -3.968 1.00 61.44 H new ATOM 713 N THR A 48 -16.655 -1.313 -2.822 1.00 22.43 N ATOM 714 CA THR A 48 -17.471 -2.364 -2.224 1.00 11.12 C ATOM 715 C THR A 48 -17.217 -2.438 -0.714 1.00 63.22 C ATOM 716 O THR A 48 -16.148 -2.005 -0.266 1.00 43.10 O ATOM 717 CB THR A 48 -17.181 -3.716 -2.900 1.00 33.04 C ATOM 718 OG1 THR A 48 -15.863 -4.150 -2.627 1.00 65.41 O ATOM 719 CG2 THR A 48 -17.385 -3.698 -4.417 1.00 62.42 C ATOM 720 OXT THR A 48 -18.024 -3.044 -0.019 1.00 52.22 O ATOM 0 H THR A 48 -15.697 -1.314 -2.472 1.00 22.43 H new ATOM 0 HA THR A 48 -18.523 -2.126 -2.381 1.00 11.12 H new ATOM 0 HB THR A 48 -17.906 -4.409 -2.474 1.00 33.04 H new ATOM 0 HG1 THR A 48 -15.241 -3.402 -2.745 1.00 65.41 H new ATOM 0 HG21 THR A 48 -17.163 -4.684 -4.826 1.00 62.42 H new ATOM 0 HG22 THR A 48 -18.419 -3.437 -4.642 1.00 62.42 H new ATOM 0 HG23 THR A 48 -16.719 -2.961 -4.865 1.00 62.42 H new TER 728 THR A 48