USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, 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 29 HTN H : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 30 TBG H : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 31 DHV H2 : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 31 DHV H : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 33 MND H2 : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 33 MND H : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 35 MND H2 : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 35 MND H : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 37 HTN H2 : A 37 HTN N : A 36 VAL C :(H bumps) USER MOD NoAdj-H: A 39 MND H2 : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 39 MND H : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 41 DSN H2 : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 41 DSN H : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 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 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Set 1.1: A 46 GLN : amide:sc= -0.824 K(o=-0.82,f=-1.5) USER MOD Set 1.2: A 47 2TL OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 31 DHV OG3 : rot -96:sc= 1.2 USER MOD Set 2.2: A 37 HTN OG : rot 133:sc= 0.162 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc= 0 USER MOD Single : A 23 DHV OG3 : rot 180:sc= -0.097 USER MOD Single : A 29 HTN OG : rot 105:sc= 0.241 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 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.094 3.646 4.754 1.00 52.21 C HETATM 2 O1 MHE A 0 17.858 4.599 4.553 1.00 20.45 O HETATM 3 C2 MHE A 0 15.865 3.673 5.490 1.00 22.43 C HETATM 4 O2 MHE A 0 15.436 2.698 6.128 1.00 53.14 O HETATM 5 C3 MHE A 0 14.935 4.840 5.137 1.00 24.11 C HETATM 6 C4 MHE A 0 13.882 5.096 6.234 1.00 44.31 C HETATM 7 C5 MHE A 0 12.896 6.255 5.978 1.00 53.00 C HETATM 8 C6 MHE A 0 13.620 7.559 5.627 1.00 72.45 C HETATM 9 C7 MHE A 0 12.108 6.501 7.274 1.00 74.24 C HETATM 10 C8 MHE A 0 11.915 5.901 4.850 1.00 33.03 C HETATM 0 H8B MHE A 0 12.471 5.705 3.933 1.00 33.03 H new HETATM 0 H8A MHE A 0 11.347 5.013 5.127 1.00 33.03 H new HETATM 0 H8 MHE A 0 11.230 6.734 4.689 1.00 33.03 H new HETATM 0 H7B MHE A 0 11.564 5.597 7.546 1.00 74.24 H new HETATM 0 H7A MHE A 0 12.799 6.764 8.075 1.00 74.24 H new HETATM 0 H7 MHE A 0 11.402 7.317 7.121 1.00 74.24 H new HETATM 0 H6B MHE A 0 14.274 7.845 6.451 1.00 72.45 H new HETATM 0 H6A MHE A 0 14.215 7.414 4.725 1.00 72.45 H new HETATM 0 H6 MHE A 0 12.887 8.347 5.455 1.00 72.45 H new HETATM 0 H4A MHE A 0 13.306 4.182 6.375 1.00 44.31 H new HETATM 0 H4 MHE A 0 14.404 5.292 7.171 1.00 44.31 H new HETATM 0 H3A MHE A 0 15.528 5.742 4.987 1.00 24.11 H new HETATM 0 H3 MHE A 0 14.431 4.629 4.194 1.00 24.11 H new ATOM 24 N GLY A 1 17.180 2.451 4.157 1.00 33.21 N ATOM 25 CA GLY A 1 18.050 2.231 3.009 1.00 1.13 C ATOM 26 C GLY A 1 17.378 2.723 1.729 1.00 21.32 C ATOM 27 O GLY A 1 16.177 2.998 1.738 1.00 72.50 O ATOM 0 H3 GLY A 1 17.651 2.111 5.020 1.00 33.21 H new ATOM 0 HA2 GLY A 1 18.995 2.754 3.155 1.00 1.13 H new ATOM 0 HA3 GLY A 1 18.284 1.170 2.920 1.00 1.13 H new HETATM 31 N I2M A 2 18.128 2.765 0.627 1.00 31.21 N HETATM 32 CA I2M A 2 17.657 3.186 -0.689 1.00 72.55 C HETATM 33 CB I2M A 2 18.192 4.605 -1.085 1.00 31.33 C HETATM 34 CG3 I2M A 2 19.700 4.610 -1.427 1.00 22.33 C HETATM 35 CG2 I2M A 2 17.469 5.072 -2.363 1.00 15.33 C HETATM 36 CG1 I2M A 2 18.059 5.687 0.025 1.00 40.24 C HETATM 37 CD1 I2M A 2 16.668 6.142 0.467 1.00 31.04 C HETATM 38 C I2M A 2 18.070 2.059 -1.653 1.00 11.13 C HETATM 39 O I2M A 2 19.245 1.673 -1.674 1.00 43.30 O HETATM 0 HG33 I2M A 2 20.270 4.272 -0.562 1.00 22.33 H new HETATM 0 HG32 I2M A 2 19.885 3.941 -2.268 1.00 22.33 H new HETATM 0 HG31 I2M A 2 20.009 5.621 -1.693 1.00 22.33 H new HETATM 0 HG23 I2M A 2 17.665 4.366 -3.170 1.00 15.33 H new HETATM 0 HG22 I2M A 2 16.396 5.122 -2.177 1.00 15.33 H new HETATM 0 HG21 I2M A 2 17.834 6.059 -2.647 1.00 15.33 H new HETATM 0 HG13 I2M A 2 18.577 5.315 0.909 1.00 40.24 H new HETATM 0 HG12 I2M A 2 18.600 6.571 -0.313 1.00 40.24 H new HETATM 0 HD13 I2M A 2 16.135 6.564 -0.385 1.00 31.04 H new HETATM 0 HD12 I2M A 2 16.112 5.289 0.856 1.00 31.04 H new HETATM 0 HD11 I2M A 2 16.763 6.898 1.246 1.00 31.04 H new HETATM 0 HA I2M A 2 16.576 3.320 -0.715 1.00 72.55 H new ATOM 53 N GLY A 3 17.147 1.490 -2.429 1.00 33.24 N ATOM 54 CA GLY A 3 17.445 0.423 -3.380 1.00 60.11 C ATOM 55 C GLY A 3 16.588 -0.814 -3.161 1.00 10.25 C ATOM 56 O GLY A 3 15.435 -0.715 -2.740 1.00 30.42 O ATOM 0 H GLY A 3 16.164 1.760 -2.414 1.00 33.24 H new ATOM 0 HA2 GLY A 3 17.291 0.792 -4.394 1.00 60.11 H new ATOM 0 HA3 GLY A 3 18.497 0.151 -3.296 1.00 60.11 H new HETATM 60 N TBG A 4 17.110 -1.977 -3.546 1.00 10.24 N HETATM 61 CA TBG A 4 16.405 -3.244 -3.411 1.00 74.40 C HETATM 62 CB TBG A 4 16.567 -4.093 -4.706 1.00 5.12 C HETATM 63 CG1 TBG A 4 17.992 -4.638 -4.916 1.00 51.33 C HETATM 64 CG2 TBG A 4 15.586 -5.276 -4.686 1.00 4.20 C HETATM 65 CG3 TBG A 4 16.213 -3.249 -5.948 1.00 71.21 C HETATM 66 C TBG A 4 16.840 -3.929 -2.103 1.00 60.22 C HETATM 67 O TBG A 4 18.040 -4.005 -1.812 1.00 45.53 O HETATM 0 HG33 TBG A 4 15.181 -2.908 -5.874 1.00 71.21 H new HETATM 0 HG32 TBG A 4 16.877 -2.386 -6.003 1.00 71.21 H new HETATM 0 HG31 TBG A 4 16.331 -3.856 -6.846 1.00 71.21 H new HETATM 0 HG23 TBG A 4 15.790 -5.904 -3.819 1.00 4.20 H new HETATM 0 HG22 TBG A 4 14.564 -4.900 -4.630 1.00 4.20 H new HETATM 0 HG21 TBG A 4 15.707 -5.864 -5.596 1.00 4.20 H new HETATM 0 HG13 TBG A 4 18.693 -3.806 -4.984 1.00 51.33 H new HETATM 0 HG12 TBG A 4 18.266 -5.275 -4.075 1.00 51.33 H new HETATM 0 HG11 TBG A 4 18.027 -5.219 -5.838 1.00 51.33 H new HETATM 0 HA TBG A 4 15.329 -3.095 -3.319 1.00 74.40 H new HETATM 0 H TBG A 4 17.613 -1.763 -4.407 1.00 10.24 H new HETATM 79 N TDD A 5 15.892 -4.450 -1.327 1.00 51.22 N HETATM 80 CA TDD A 5 16.133 -5.141 -0.070 1.00 32.12 C HETATM 81 CB TDD A 5 16.073 -6.686 -0.276 1.00 71.14 C HETATM 82 CG1 TDD A 5 14.788 -7.184 -0.964 1.00 5.44 C HETATM 83 CG2 TDD A 5 17.233 -7.168 -1.176 1.00 24.00 C HETATM 84 CG3 TDD A 5 16.206 -7.405 1.077 1.00 23.44 C HETATM 85 C TDD A 5 15.206 -4.573 1.019 1.00 65.45 C HETATM 86 O TDD A 5 14.026 -4.916 1.089 1.00 12.10 O HETATM 0 HG33 TDD A 5 17.159 -7.142 1.536 1.00 23.44 H new HETATM 0 HG32 TDD A 5 15.391 -7.100 1.733 1.00 23.44 H new HETATM 0 HG31 TDD A 5 16.163 -8.483 0.922 1.00 23.44 H new HETATM 0 HG23 TDD A 5 17.164 -6.682 -2.149 1.00 24.00 H new HETATM 0 HG22 TDD A 5 18.185 -6.914 -0.710 1.00 24.00 H new HETATM 0 HG21 TDD A 5 17.169 -8.249 -1.304 1.00 24.00 H new HETATM 0 HG13 TDD A 5 13.923 -6.909 -0.361 1.00 5.44 H new HETATM 0 HG12 TDD A 5 14.703 -6.728 -1.950 1.00 5.44 H new HETATM 0 HG11 TDD A 5 14.828 -8.268 -1.068 1.00 5.44 H new HETATM 0 HA TDD A 5 17.145 -4.958 0.292 1.00 32.12 H new HETATM 98 N TBG A 6 15.773 -3.745 1.900 1.00 13.42 N HETATM 99 CA TBG A 6 15.088 -3.118 3.023 1.00 54.51 C HETATM 100 CB TBG A 6 15.517 -3.797 4.354 1.00 11.24 C HETATM 101 CG1 TBG A 6 15.156 -5.297 4.316 1.00 74.13 C HETATM 102 CG2 TBG A 6 17.034 -3.714 4.626 1.00 61.03 C HETATM 103 CG3 TBG A 6 14.763 -3.172 5.541 1.00 42.20 C HETATM 104 C TBG A 6 15.282 -1.594 2.953 1.00 63.13 C HETATM 105 O TBG A 6 16.398 -1.093 3.131 1.00 44.52 O HETATM 0 HG33 TBG A 6 14.990 -2.107 5.596 1.00 42.20 H new HETATM 0 HG32 TBG A 6 13.690 -3.308 5.403 1.00 42.20 H new HETATM 0 HG31 TBG A 6 15.074 -3.658 6.466 1.00 42.20 H new HETATM 0 HG23 TBG A 6 17.576 -4.207 3.819 1.00 61.03 H new HETATM 0 HG22 TBG A 6 17.337 -2.668 4.681 1.00 61.03 H new HETATM 0 HG21 TBG A 6 17.262 -4.208 5.571 1.00 61.03 H new HETATM 0 HG13 TBG A 6 14.080 -5.409 4.185 1.00 74.13 H new HETATM 0 HG12 TBG A 6 15.674 -5.775 3.485 1.00 74.13 H new HETATM 0 HG11 TBG A 6 15.459 -5.768 5.251 1.00 74.13 H new HETATM 0 HA TBG A 6 14.010 -3.271 2.974 1.00 54.51 H new HETATM 117 N DAL A 7 14.199 -0.852 2.708 1.00 2.45 N HETATM 118 CA DAL A 7 14.209 0.601 2.598 1.00 30.12 C HETATM 119 CB DAL A 7 13.760 1.205 3.928 1.00 40.30 C HETATM 120 C DAL A 7 13.279 1.055 1.477 1.00 63.22 C HETATM 121 O DAL A 7 12.246 0.417 1.272 1.00 11.25 O HETATM 0 HB3 DAL A 7 12.752 0.862 4.162 1.00 40.30 H new HETATM 0 HB2 DAL A 7 14.442 0.892 4.718 1.00 40.30 H new HETATM 0 HB1 DAL A 7 13.765 2.292 3.854 1.00 40.30 H new HETATM 0 HA DAL A 7 15.219 0.939 2.364 1.00 30.12 H new HETATM 127 N TBG A 8 13.526 2.229 0.890 1.00 51.45 N HETATM 128 CA TBG A 8 12.702 2.751 -0.199 1.00 53.44 C HETATM 129 CB TBG A 8 12.634 4.311 -0.208 1.00 34.12 C HETATM 130 CG1 TBG A 8 12.592 4.890 1.224 1.00 52.12 C HETATM 131 CG2 TBG A 8 13.823 4.974 -0.912 1.00 22.22 C HETATM 132 CG3 TBG A 8 11.370 4.775 -0.957 1.00 2.41 C HETATM 133 C TBG A 8 13.247 2.118 -1.488 1.00 43.10 C HETATM 134 O TBG A 8 14.463 2.128 -1.713 1.00 13.44 O HETATM 0 HG33 TBG A 8 11.401 4.410 -1.984 1.00 2.41 H new HETATM 0 HG32 TBG A 8 10.485 4.379 -0.458 1.00 2.41 H new HETATM 0 HG31 TBG A 8 11.328 5.864 -0.960 1.00 2.41 H new HETATM 0 HG23 TBG A 8 14.748 4.692 -0.408 1.00 22.22 H new HETATM 0 HG22 TBG A 8 13.861 4.645 -1.950 1.00 22.22 H new HETATM 0 HG21 TBG A 8 13.707 6.057 -0.879 1.00 22.22 H new HETATM 0 HG13 TBG A 8 11.712 4.512 1.744 1.00 52.12 H new HETATM 0 HG12 TBG A 8 13.490 4.589 1.764 1.00 52.12 H new HETATM 0 HG11 TBG A 8 12.545 5.978 1.175 1.00 52.12 H new HETATM 0 HA TBG A 8 11.654 2.476 -0.079 1.00 53.44 H new HETATM 0 H TBG A 8 13.980 2.872 1.539 1.00 51.45 H new HETATM 146 N TDD A 9 12.366 1.664 -2.378 1.00 22.10 N HETATM 147 CA TDD A 9 12.738 1.030 -3.635 1.00 53.00 C HETATM 148 CB TDD A 9 12.689 2.005 -4.850 1.00 41.44 C HETATM 149 CG1 TDD A 9 12.917 1.239 -6.169 1.00 13.15 C HETATM 150 CG2 TDD A 9 11.377 2.805 -4.972 1.00 30.30 C HETATM 151 CG3 TDD A 9 13.840 3.023 -4.741 1.00 44.02 C HETATM 152 C TDD A 9 11.899 -0.238 -3.781 1.00 21.12 C HETATM 153 O TDD A 9 10.719 -0.164 -4.130 1.00 0.35 O HETATM 0 HG33 TDD A 9 13.737 3.591 -3.816 1.00 44.02 H new HETATM 0 HG32 TDD A 9 14.794 2.495 -4.738 1.00 44.02 H new HETATM 0 HG31 TDD A 9 13.805 3.704 -5.591 1.00 44.02 H new HETATM 0 HG23 TDD A 9 10.540 2.116 -5.084 1.00 30.30 H new HETATM 0 HG22 TDD A 9 11.234 3.408 -4.075 1.00 30.30 H new HETATM 0 HG21 TDD A 9 11.429 3.458 -5.843 1.00 30.30 H new HETATM 0 HG13 TDD A 9 13.893 0.754 -6.144 1.00 13.15 H new HETATM 0 HG12 TDD A 9 12.140 0.484 -6.290 1.00 13.15 H new HETATM 0 HG11 TDD A 9 12.879 1.936 -7.006 1.00 13.15 H new HETATM 0 HA TDD A 9 13.789 0.740 -3.620 1.00 53.00 H new ATOM 165 N ALA A 10 12.496 -1.409 -3.542 1.00 24.01 N ATOM 166 CA ALA A 10 11.773 -2.663 -3.688 1.00 13.23 C ATOM 167 C ALA A 10 12.191 -3.714 -2.670 1.00 50.34 C ATOM 168 O ALA A 10 13.377 -4.013 -2.543 1.00 34.22 O ATOM 169 CB ALA A 10 12.008 -3.159 -5.116 1.00 1.43 C ATOM 0 H ALA A 10 13.468 -1.509 -3.250 1.00 24.01 H new ATOM 0 HA ALA A 10 10.714 -2.488 -3.500 1.00 13.23 H new ATOM 0 HB1 ALA A 10 11.480 -4.101 -5.266 1.00 1.43 H new ATOM 0 HB2 ALA A 10 11.636 -2.418 -5.824 1.00 1.43 H new ATOM 0 HB3 ALA A 10 13.075 -3.312 -5.277 1.00 1.43 H new ATOM 175 N GLY A 11 11.214 -4.449 -2.150 1.00 31.44 N ATOM 176 CA GLY A 11 11.418 -5.493 -1.162 1.00 74.10 C ATOM 177 C GLY A 11 10.489 -5.177 -0.010 1.00 22.43 C ATOM 178 O GLY A 11 9.284 -5.389 -0.143 1.00 75.11 O ATOM 0 H GLY A 11 10.236 -4.329 -2.413 1.00 31.44 H new ATOM 0 HA2 GLY A 11 11.196 -6.474 -1.582 1.00 74.10 H new ATOM 0 HA3 GLY A 11 12.456 -5.516 -0.829 1.00 74.10 H new ATOM 182 N ALA A 12 11.018 -4.612 1.076 1.00 51.33 N ATOM 183 CA ALA A 12 10.229 -4.242 2.238 1.00 32.43 C ATOM 184 C ALA A 12 10.663 -2.871 2.745 1.00 51.01 C ATOM 185 O ALA A 12 11.855 -2.590 2.849 1.00 64.44 O ATOM 186 CB ALA A 12 10.388 -5.294 3.339 1.00 4.13 C ATOM 0 H ALA A 12 12.011 -4.400 1.169 1.00 51.33 H new ATOM 0 HA ALA A 12 9.178 -4.194 1.954 1.00 32.43 H new ATOM 0 HB1 ALA A 12 9.792 -5.007 4.205 1.00 4.13 H new ATOM 0 HB2 ALA A 12 10.048 -6.262 2.970 1.00 4.13 H new ATOM 0 HB3 ALA A 12 11.437 -5.364 3.627 1.00 4.13 H new HETATM 192 N TDD A 13 9.710 -2.084 3.233 1.00 15.02 N HETATM 193 CA TDD A 13 9.948 -0.757 3.782 1.00 3.35 C HETATM 194 CB TDD A 13 9.905 -0.817 5.341 1.00 34.13 C HETATM 195 CG1 TDD A 13 11.152 -1.570 5.857 1.00 40.40 C HETATM 196 CG2 TDD A 13 9.958 0.582 5.976 1.00 74.11 C HETATM 197 CG3 TDD A 13 8.676 -1.571 5.899 1.00 53.04 C HETATM 198 C TDD A 13 8.992 0.206 3.069 1.00 32.53 C HETATM 199 O TDD A 13 7.920 0.543 3.575 1.00 2.41 O HETATM 0 HG33 TDD A 13 7.764 -1.075 5.568 1.00 53.04 H new HETATM 0 HG32 TDD A 13 8.683 -2.598 5.535 1.00 53.04 H new HETATM 0 HG31 TDD A 13 8.714 -1.572 6.988 1.00 53.04 H new HETATM 0 HG23 TDD A 13 10.881 1.081 5.681 1.00 74.11 H new HETATM 0 HG22 TDD A 13 9.105 1.169 5.636 1.00 74.11 H new HETATM 0 HG21 TDD A 13 9.926 0.490 7.062 1.00 74.11 H new HETATM 0 HG13 TDD A 13 11.159 -2.582 5.453 1.00 40.40 H new HETATM 0 HG12 TDD A 13 12.052 -1.045 5.537 1.00 40.40 H new HETATM 0 HG11 TDD A 13 11.126 -1.614 6.946 1.00 40.40 H new HETATM 0 HA TDD A 13 10.946 -0.363 3.590 1.00 3.35 H new ATOM 211 N ALA A 14 9.425 0.716 1.918 1.00 54.43 N ATOM 212 CA ALA A 14 8.659 1.628 1.089 1.00 22.25 C ATOM 213 C ALA A 14 8.965 1.378 -0.389 1.00 12.22 C ATOM 214 O ALA A 14 10.031 0.862 -0.726 1.00 10.34 O ATOM 215 CB ALA A 14 8.961 3.070 1.503 1.00 73.54 C ATOM 0 H ALA A 14 10.343 0.497 1.531 1.00 54.43 H new ATOM 0 HA ALA A 14 7.592 1.455 1.232 1.00 22.25 H new ATOM 0 HB1 ALA A 14 8.386 3.755 0.880 1.00 73.54 H new ATOM 0 HB2 ALA A 14 8.688 3.213 2.548 1.00 73.54 H new ATOM 0 HB3 ALA A 14 10.025 3.270 1.375 1.00 73.54 H new HETATM 221 N MND A 15 8.093 1.829 -1.288 1.00 21.14 N HETATM 222 CA MND A 15 8.262 1.671 -2.730 1.00 5.32 C HETATM 223 CB MND A 15 8.135 2.997 -3.496 1.00 2.44 C HETATM 224 CG MND A 15 6.941 3.892 -3.157 1.00 63.23 C HETATM 225 OD1 MND A 15 6.357 3.813 -2.083 1.00 24.41 O HETATM 226 ND2 MND A 15 6.907 5.071 -3.790 1.00 61.43 N HETATM 227 CE2 MND A 15 5.959 6.138 -3.489 1.00 23.10 C HETATM 228 C MND A 15 7.324 0.598 -3.255 1.00 20.11 C HETATM 229 O MND A 15 6.123 0.826 -3.387 1.00 64.33 O HETATM 0 HE23 MND A 15 4.943 5.776 -3.644 1.00 23.10 H new HETATM 0 HE22 MND A 15 6.079 6.449 -2.451 1.00 23.10 H new HETATM 0 HE21 MND A 15 6.146 6.987 -4.146 1.00 23.10 H new HETATM 0 HD2 MND A 15 7.589 5.234 -4.531 1.00 61.43 H new HETATM 0 HB3 MND A 15 9.046 3.572 -3.328 1.00 2.44 H new HETATM 0 HB2 MND A 15 8.094 2.769 -4.561 1.00 2.44 H new HETATM 0 HA MND A 15 9.285 1.339 -2.909 1.00 5.32 H new HETATM 238 N HVA A 16 7.863 -0.598 -3.499 1.00 32.44 N HETATM 239 CA HVA A 16 7.102 -1.733 -4.007 1.00 41.41 C HETATM 240 CB HVA A 16 7.364 -1.940 -5.528 1.00 54.14 C HETATM 241 CG1 HVA A 16 7.426 -0.620 -6.317 1.00 21.45 C HETATM 242 CG2 HVA A 16 8.671 -2.683 -5.795 1.00 5.51 C HETATM 243 OG3 HVA A 16 6.342 -2.731 -6.099 1.00 60.33 O HETATM 244 C HVA A 16 7.407 -2.976 -3.160 1.00 30.11 C HETATM 245 O HVA A 16 8.473 -3.081 -2.537 1.00 61.44 O HETATM 0 HOG3 HVA A 16 6.518 -2.852 -7.055 1.00 60.33 H new HETATM 0 HG23 HVA A 16 9.504 -2.113 -5.384 1.00 5.51 H new HETATM 0 HG22 HVA A 16 8.635 -3.665 -5.322 1.00 5.51 H new HETATM 0 HG21 HVA A 16 8.809 -2.803 -6.870 1.00 5.51 H new HETATM 0 HG13 HVA A 16 6.479 -0.090 -6.215 1.00 21.45 H new HETATM 0 HG12 HVA A 16 8.232 0.000 -5.926 1.00 21.45 H new HETATM 0 HG11 HVA A 16 7.611 -0.834 -7.370 1.00 21.45 H new HETATM 0 HA HVA A 16 6.034 -1.536 -3.915 1.00 41.41 H new ATOM 255 N GLY A 17 6.488 -3.938 -3.179 1.00 12.14 N ATOM 256 CA GLY A 17 6.603 -5.209 -2.469 1.00 23.41 C ATOM 257 C GLY A 17 5.826 -5.166 -1.166 1.00 54.41 C ATOM 258 O GLY A 17 4.627 -5.434 -1.146 1.00 52.22 O ATOM 0 H GLY A 17 5.618 -3.852 -3.704 1.00 12.14 H new ATOM 0 HA2 GLY A 17 6.227 -6.017 -3.096 1.00 23.41 H new ATOM 0 HA3 GLY A 17 7.652 -5.425 -2.266 1.00 23.41 H new ATOM 262 N ALA A 18 6.484 -4.773 -0.080 1.00 52.42 N ATOM 263 CA ALA A 18 5.876 -4.663 1.234 1.00 41.23 C ATOM 264 C ALA A 18 6.211 -3.299 1.822 1.00 71.35 C ATOM 265 O ALA A 18 7.297 -2.758 1.578 1.00 14.04 O ATOM 266 CB ALA A 18 6.351 -5.804 2.140 1.00 22.33 C ATOM 0 H ALA A 18 7.472 -4.518 -0.093 1.00 52.42 H new ATOM 0 HA ALA A 18 4.793 -4.749 1.151 1.00 41.23 H new ATOM 0 HB1 ALA A 18 5.886 -5.707 3.121 1.00 22.33 H new ATOM 0 HB2 ALA A 18 6.070 -6.760 1.698 1.00 22.33 H new ATOM 0 HB3 ALA A 18 7.435 -5.757 2.246 1.00 22.33 H new ATOM 272 N GLY A 19 5.356 -2.834 2.728 1.00 21.24 N ATOM 273 CA GLY A 19 5.517 -1.557 3.392 1.00 5.41 C ATOM 274 C GLY A 19 4.636 -0.485 2.761 1.00 40.24 C ATOM 275 O GLY A 19 3.584 -0.795 2.197 1.00 70.01 O ATOM 0 H GLY A 19 4.523 -3.345 3.021 1.00 21.24 H new ATOM 0 HA2 GLY A 19 5.266 -1.660 4.448 1.00 5.41 H new ATOM 0 HA3 GLY A 19 6.561 -1.248 3.341 1.00 5.41 H new HETATM 279 N TBG A 20 5.033 0.779 2.883 1.00 23.33 N HETATM 280 CA TBG A 20 4.278 1.910 2.361 1.00 72.11 C HETATM 281 CB TBG A 20 4.446 3.140 3.294 1.00 21.42 C HETATM 282 CG1 TBG A 20 5.908 3.564 3.531 1.00 5.02 C HETATM 283 CG2 TBG A 20 3.655 4.343 2.758 1.00 34.24 C HETATM 284 CG3 TBG A 20 3.845 2.803 4.673 1.00 0.53 C HETATM 285 C TBG A 20 4.608 2.137 0.877 1.00 65.21 C HETATM 286 O TBG A 20 5.719 2.542 0.532 1.00 52.15 O HETATM 0 HG33 TBG A 20 2.787 2.567 4.561 1.00 0.53 H new HETATM 0 HG32 TBG A 20 4.366 1.944 5.097 1.00 0.53 H new HETATM 0 HG31 TBG A 20 3.957 3.660 5.338 1.00 0.53 H new HETATM 0 HG23 TBG A 20 4.019 4.604 1.764 1.00 34.24 H new HETATM 0 HG22 TBG A 20 2.597 4.087 2.702 1.00 34.24 H new HETATM 0 HG21 TBG A 20 3.787 5.193 3.427 1.00 34.24 H new HETATM 0 HG13 TBG A 20 6.456 2.741 3.989 1.00 5.02 H new HETATM 0 HG12 TBG A 20 6.371 3.822 2.579 1.00 5.02 H new HETATM 0 HG11 TBG A 20 5.933 4.430 4.193 1.00 5.02 H new HETATM 0 HA TBG A 20 3.208 1.702 2.369 1.00 72.11 H new HETATM 0 H TBG A 20 5.567 0.877 3.747 1.00 23.33 H new HETATM 298 N MND A 21 3.644 1.867 -0.001 1.00 41.53 N HETATM 299 CA MND A 21 3.724 2.011 -1.452 1.00 54.32 C HETATM 300 CB MND A 21 3.222 3.408 -1.839 1.00 2.23 C HETATM 301 CG MND A 21 3.152 3.623 -3.353 1.00 32.31 C HETATM 302 OD1 MND A 21 4.005 3.164 -4.110 1.00 53.13 O HETATM 303 ND2 MND A 21 2.146 4.364 -3.823 1.00 13.33 N HETATM 304 CE2 MND A 21 1.858 4.617 -5.224 1.00 73.25 C HETATM 305 C MND A 21 2.836 0.950 -2.100 1.00 23.00 C HETATM 306 O MND A 21 1.795 0.606 -1.531 1.00 73.34 O HETATM 0 HE23 MND A 21 2.710 5.115 -5.687 1.00 73.25 H new HETATM 0 HE22 MND A 21 1.669 3.672 -5.733 1.00 73.25 H new HETATM 0 HE21 MND A 21 0.978 5.255 -5.305 1.00 73.25 H new HETATM 0 HD2 MND A 21 1.524 4.791 -3.137 1.00 13.33 H new HETATM 0 HB3 MND A 21 2.232 3.564 -1.410 1.00 2.23 H new HETATM 0 HB2 MND A 21 3.881 4.158 -1.402 1.00 2.23 H new HETATM 0 HA MND A 21 4.752 1.885 -1.791 1.00 54.32 H new HETATM 315 N LMQ A 22 3.181 0.447 -3.286 1.00 30.22 N HETATM 316 CA LMQ A 22 2.369 -0.566 -3.955 1.00 53.34 C HETATM 317 CB LMQ A 22 2.340 -0.399 -5.494 1.00 4.41 C HETATM 318 CB2 LMQ A 22 1.919 1.034 -5.855 1.00 43.12 C HETATM 319 CG LMQ A 22 3.654 -0.787 -6.200 1.00 43.54 C HETATM 320 CD LMQ A 22 3.738 -0.409 -7.675 1.00 33.02 C HETATM 321 OE1 LMQ A 22 4.651 0.286 -8.108 1.00 54.23 O HETATM 322 NE2 LMQ A 22 2.781 -0.791 -8.498 1.00 34.30 N HETATM 323 C LMQ A 22 2.781 -1.965 -3.494 1.00 4.34 C HETATM 324 O LMQ A 22 3.924 -2.410 -3.665 1.00 3.22 O HETATM 0 HE22 LMQ A 22 2.829 -0.543 -9.486 1.00 34.30 H new HETATM 0 HE21 LMQ A 22 1.993 -1.335 -8.146 1.00 34.30 H new HETATM 0 HB23 LMQ A 22 0.926 1.234 -5.453 1.00 43.12 H new HETATM 0 HB22 LMQ A 22 2.632 1.741 -5.430 1.00 43.12 H new HETATM 0 HB21 LMQ A 22 1.900 1.146 -6.939 1.00 43.12 H new HETATM 0 HG3 LMQ A 22 4.483 -0.315 -5.673 1.00 43.54 H new HETATM 0 HG2 LMQ A 22 3.791 -1.865 -6.110 1.00 43.54 H new HETATM 0 HB3 LMQ A 22 1.601 -1.108 -5.867 1.00 4.41 H new HETATM 0 HA LMQ A 22 1.332 -0.420 -3.653 1.00 53.34 H new HETATM 0 H LMQ A 22 3.655 1.164 -3.834 1.00 30.22 H new HETATM 335 N DHV A 23 1.827 -2.721 -2.969 1.00 64.31 N HETATM 336 CA DHV A 23 2.069 -4.073 -2.507 1.00 44.01 C HETATM 337 CB DHV A 23 1.878 -5.045 -3.698 1.00 20.33 C HETATM 338 CG1 DHV A 23 2.058 -6.506 -3.288 1.00 13.04 C HETATM 339 CG2 DHV A 23 0.537 -4.887 -4.433 1.00 52.32 C HETATM 340 OG3 DHV A 23 2.892 -4.757 -4.642 1.00 53.45 O HETATM 341 C DHV A 23 1.234 -4.347 -1.255 1.00 22.45 C HETATM 342 O DHV A 23 0.016 -4.180 -1.270 1.00 75.33 O HETATM 0 HOG3 DHV A 23 2.802 -5.357 -5.412 1.00 53.45 H new HETATM 0 HG23 DHV A 23 -0.283 -5.069 -3.738 1.00 52.32 H new HETATM 0 HG22 DHV A 23 0.457 -3.875 -4.831 1.00 52.32 H new HETATM 0 HG21 DHV A 23 0.484 -5.604 -5.252 1.00 52.32 H new HETATM 0 HG13 DHV A 23 3.063 -6.651 -2.891 1.00 13.04 H new HETATM 0 HG12 DHV A 23 1.325 -6.762 -2.523 1.00 13.04 H new HETATM 0 HG11 DHV A 23 1.914 -7.148 -4.157 1.00 13.04 H new HETATM 0 HA DHV A 23 3.096 -4.228 -2.176 1.00 44.01 H new ATOM 352 N ALA A 24 1.892 -4.677 -0.140 1.00 44.11 N ATOM 353 CA ALA A 24 1.227 -4.972 1.120 1.00 44.25 C ATOM 354 C ALA A 24 1.846 -4.210 2.291 1.00 74.43 C ATOM 355 O ALA A 24 2.965 -4.518 2.718 1.00 24.43 O ATOM 356 CB ALA A 24 1.255 -6.486 1.341 1.00 70.04 C ATOM 0 H ALA A 24 2.909 -4.746 -0.092 1.00 44.11 H new ATOM 0 HA ALA A 24 0.192 -4.634 1.067 1.00 44.25 H new ATOM 0 HB1 ALA A 24 0.760 -6.726 2.282 1.00 70.04 H new ATOM 0 HB2 ALA A 24 0.736 -6.983 0.521 1.00 70.04 H new ATOM 0 HB3 ALA A 24 2.289 -6.829 1.377 1.00 70.04 H new ATOM 362 N GLY A 25 1.063 -3.320 2.901 1.00 33.33 N ATOM 363 CA GLY A 25 1.468 -2.505 4.036 1.00 53.33 C ATOM 364 C GLY A 25 0.526 -1.318 4.127 1.00 53.51 C ATOM 365 O GLY A 25 -0.432 -1.345 4.895 1.00 14.22 O ATOM 0 H GLY A 25 0.102 -3.145 2.607 1.00 33.33 H new ATOM 0 HA2 GLY A 25 1.433 -3.089 4.955 1.00 53.33 H new ATOM 0 HA3 GLY A 25 2.496 -2.166 3.913 1.00 53.33 H new ATOM 369 N GLY A 26 0.817 -0.262 3.381 1.00 64.13 N ATOM 370 CA GLY A 26 0.026 0.954 3.297 1.00 33.34 C ATOM 371 C GLY A 26 0.154 1.461 1.869 1.00 23.44 C ATOM 372 O GLY A 26 1.207 1.251 1.267 1.00 15.10 O ATOM 0 H GLY A 26 1.649 -0.230 2.792 1.00 64.13 H new ATOM 0 HA2 GLY A 26 -1.017 0.755 3.545 1.00 33.34 H new ATOM 0 HA3 GLY A 26 0.386 1.700 4.006 1.00 33.34 H new HETATM 376 N MND A 27 -0.825 2.199 1.356 1.00 63.43 N HETATM 377 CA MND A 27 -0.779 2.743 0.005 1.00 11.40 C HETATM 378 CB MND A 27 -1.100 4.246 0.055 1.00 0.25 C HETATM 379 CG MND A 27 -0.886 4.915 -1.300 1.00 31.00 C HETATM 380 OD1 MND A 27 0.038 4.548 -2.017 1.00 70.43 O HETATM 381 ND2 MND A 27 -1.614 5.992 -1.597 1.00 44.30 N HETATM 382 CE2 MND A 27 -1.258 6.989 -2.595 1.00 61.31 C HETATM 383 C MND A 27 -1.739 2.009 -0.923 1.00 51.23 C HETATM 384 O MND A 27 -2.949 2.155 -0.766 1.00 11.22 O HETATM 0 HE23 MND A 27 -0.303 7.444 -2.331 1.00 61.31 H new HETATM 0 HE22 MND A 27 -1.175 6.512 -3.572 1.00 61.31 H new HETATM 0 HE21 MND A 27 -2.029 7.759 -2.631 1.00 61.31 H new HETATM 0 HD2 MND A 27 -2.486 6.127 -1.086 1.00 44.30 H new HETATM 0 HB3 MND A 27 -2.134 4.387 0.371 1.00 0.25 H new HETATM 0 HB2 MND A 27 -0.470 4.728 0.802 1.00 0.25 H new HETATM 0 HA MND A 27 0.224 2.602 -0.399 1.00 11.40 H new ATOM 393 N ILE A 28 -1.242 1.143 -1.814 1.00 54.15 N ATOM 394 CA ILE A 28 -2.074 0.412 -2.779 1.00 33.33 C ATOM 395 C ILE A 28 -1.918 -1.104 -2.588 1.00 45.21 C ATOM 396 O ILE A 28 -0.788 -1.596 -2.629 1.00 74.23 O ATOM 397 CB ILE A 28 -1.711 0.835 -4.227 1.00 73.22 C ATOM 398 CG1 ILE A 28 -1.374 2.334 -4.443 1.00 2.34 C ATOM 399 CG2 ILE A 28 -2.817 0.391 -5.199 1.00 73.02 C ATOM 400 CD1 ILE A 28 -2.500 3.344 -4.200 1.00 32.42 C ATOM 0 H ILE A 28 -0.248 0.928 -1.887 1.00 54.15 H new ATOM 0 HA ILE A 28 -3.120 0.663 -2.603 1.00 33.33 H new ATOM 0 HB ILE A 28 -0.773 0.319 -4.433 1.00 73.22 H new ATOM 0 HG12 ILE A 28 -0.541 2.591 -3.788 1.00 2.34 H new ATOM 0 HG13 ILE A 28 -1.024 2.458 -5.468 1.00 2.34 H new ATOM 0 HG21 ILE A 28 -2.553 0.692 -6.213 1.00 73.02 H new ATOM 0 HG22 ILE A 28 -2.923 -0.693 -5.159 1.00 73.02 H new ATOM 0 HG23 ILE A 28 -3.760 0.859 -4.915 1.00 73.02 H new ATOM 0 HD11 ILE A 28 -2.131 4.352 -4.386 1.00 32.42 H new ATOM 0 HD12 ILE A 28 -3.331 3.132 -4.873 1.00 32.42 H new ATOM 0 HD13 ILE A 28 -2.841 3.267 -3.168 1.00 32.42 H new HETATM 412 O HTN A 29 -4.977 -3.945 -0.990 1.00 42.11 O HETATM 413 C HTN A 29 -3.776 -3.672 -0.912 1.00 42.52 C HETATM 414 CE HTN A 29 -4.088 -7.672 -2.210 1.00 64.13 C HETATM 415 N HTN A 29 -3.015 -1.845 -2.390 1.00 55.42 N HETATM 416 CA HTN A 29 -3.034 -3.300 -2.202 1.00 74.21 C HETATM 417 CB HTN A 29 -3.672 -4.019 -3.416 1.00 40.33 C HETATM 418 OG HTN A 29 -3.038 -3.675 -4.638 1.00 41.52 O HETATM 419 CG HTN A 29 -3.489 -5.545 -3.302 1.00 30.44 C HETATM 420 OD1 HTN A 29 -2.573 -6.081 -3.927 1.00 62.21 O HETATM 421 ND2 HTN A 29 -4.374 -6.306 -2.663 1.00 65.21 N HETATM 0 HD22 HTN A 29 -5.300 -5.919 -2.478 1.00 65.21 H new HETATM 0 HOG HTN A 29 -2.471 -4.418 -4.933 1.00 41.52 H new HETATM 0 HE3 HTN A 29 -3.830 -8.293 -3.068 1.00 64.13 H new HETATM 0 HE2 HTN A 29 -3.253 -7.656 -1.509 1.00 64.13 H new HETATM 0 HE1 HTN A 29 -4.968 -8.083 -1.716 1.00 64.13 H new HETATM 0 HB3 HTN A 29 -4.719 -3.715 -3.413 1.00 40.33 H new HETATM 0 HA HTN A 29 -2.000 -3.634 -2.119 1.00 74.21 H new HETATM 430 N TBG A 30 -3.107 -3.749 0.246 1.00 40.30 N HETATM 431 CA TBG A 30 -3.755 -4.099 1.518 1.00 32.15 C HETATM 432 CB TBG A 30 -3.559 -5.602 1.901 1.00 62.22 C HETATM 433 CG1 TBG A 30 -4.458 -5.964 3.098 1.00 13.10 C HETATM 434 CG2 TBG A 30 -3.911 -6.546 0.744 1.00 72.21 C HETATM 435 CG3 TBG A 30 -2.113 -5.980 2.254 1.00 65.42 C HETATM 436 C TBG A 30 -3.268 -3.162 2.626 1.00 60.24 C HETATM 437 O TBG A 30 -2.066 -2.883 2.710 1.00 43.44 O HETATM 0 HG33 TBG A 30 -1.466 -5.782 1.399 1.00 65.42 H new HETATM 0 HG32 TBG A 30 -1.780 -5.388 3.106 1.00 65.42 H new HETATM 0 HG31 TBG A 30 -2.065 -7.039 2.507 1.00 65.42 H new HETATM 0 HG23 TBG A 30 -4.954 -6.402 0.462 1.00 72.21 H new HETATM 0 HG22 TBG A 30 -3.270 -6.329 -0.111 1.00 72.21 H new HETATM 0 HG21 TBG A 30 -3.759 -7.579 1.058 1.00 72.21 H new HETATM 0 HG13 TBG A 30 -4.195 -5.340 3.952 1.00 13.10 H new HETATM 0 HG12 TBG A 30 -5.502 -5.796 2.833 1.00 13.10 H new HETATM 0 HG11 TBG A 30 -4.314 -7.013 3.357 1.00 13.10 H new HETATM 0 HA TBG A 30 -4.829 -3.964 1.392 1.00 32.15 H new HETATM 449 N DHV A 31 -4.184 -2.638 3.441 1.00 43.30 N HETATM 450 CA DHV A 31 -3.888 -1.759 4.569 1.00 71.41 C HETATM 451 CB DHV A 31 -3.940 -2.610 5.870 1.00 34.00 C HETATM 452 CG1 DHV A 31 -2.745 -3.566 5.973 1.00 55.13 C HETATM 453 CG2 DHV A 31 -3.919 -1.754 7.144 1.00 61.04 C HETATM 454 OG3 DHV A 31 -5.062 -3.470 5.865 1.00 14.22 O HETATM 455 C DHV A 31 -4.808 -0.525 4.537 1.00 11.51 C HETATM 456 O DHV A 31 -5.942 -0.547 5.024 1.00 13.10 O HETATM 0 HOG3 DHV A 31 -5.795 -3.054 6.364 1.00 14.22 H new HETATM 0 HG23 DHV A 31 -3.003 -1.163 7.170 1.00 61.04 H new HETATM 0 HG22 DHV A 31 -4.781 -1.087 7.149 1.00 61.04 H new HETATM 0 HG21 DHV A 31 -3.957 -2.403 8.019 1.00 61.04 H new HETATM 0 HG13 DHV A 31 -2.747 -4.245 5.120 1.00 55.13 H new HETATM 0 HG12 DHV A 31 -1.819 -2.991 5.977 1.00 55.13 H new HETATM 0 HG11 DHV A 31 -2.818 -4.142 6.895 1.00 55.13 H new HETATM 0 HA DHV A 31 -2.883 -1.340 4.517 1.00 71.41 H new ATOM 466 N GLY A 32 -4.285 0.611 4.074 1.00 23.04 N ATOM 467 CA GLY A 32 -5.029 1.856 3.981 1.00 22.31 C ATOM 468 C GLY A 32 -4.572 2.642 2.768 1.00 61.15 C ATOM 469 O GLY A 32 -3.370 2.881 2.624 1.00 73.33 O ATOM 0 H GLY A 32 -3.321 0.687 3.751 1.00 23.04 H new ATOM 0 HA2 GLY A 32 -6.096 1.647 3.909 1.00 22.31 H new ATOM 0 HA3 GLY A 32 -4.880 2.447 4.885 1.00 22.31 H new HETATM 473 N MND A 33 -5.521 3.157 1.993 1.00 40.43 N HETATM 474 CA MND A 33 -5.291 3.948 0.794 1.00 21.10 C HETATM 475 CB MND A 33 -5.567 5.425 1.092 1.00 2.23 C HETATM 476 CG MND A 33 -5.062 6.302 -0.044 1.00 43.21 C HETATM 477 OD1 MND A 33 -3.893 6.687 -0.024 1.00 52.01 O HETATM 478 ND2 MND A 33 -5.900 6.621 -1.034 1.00 13.13 N HETATM 479 CE2 MND A 33 -5.473 7.327 -2.240 1.00 41.45 C HETATM 480 C MND A 33 -6.194 3.392 -0.297 1.00 42.21 C HETATM 481 O MND A 33 -7.377 3.712 -0.348 1.00 43.55 O HETATM 0 HE23 MND A 33 -5.056 8.296 -1.966 1.00 41.45 H new HETATM 0 HE22 MND A 33 -4.715 6.739 -2.757 1.00 41.45 H new HETATM 0 HE21 MND A 33 -6.329 7.474 -2.898 1.00 41.45 H new HETATM 0 HD2 MND A 33 -6.882 6.360 -0.944 1.00 13.13 H new HETATM 0 HB3 MND A 33 -6.637 5.580 1.231 1.00 2.23 H new HETATM 0 HB2 MND A 33 -5.080 5.711 2.024 1.00 2.23 H new HETATM 0 HA MND A 33 -4.256 3.887 0.459 1.00 21.10 H new ATOM 490 N ILE A 34 -5.710 2.439 -1.084 1.00 72.11 N ATOM 491 CA ILE A 34 -6.477 1.808 -2.149 1.00 1.24 C ATOM 492 C ILE A 34 -6.269 0.302 -2.055 1.00 71.31 C ATOM 493 O ILE A 34 -5.186 -0.174 -1.708 1.00 43.34 O ATOM 494 CB ILE A 34 -6.087 2.411 -3.521 1.00 23.02 C ATOM 495 CG1 ILE A 34 -6.552 3.893 -3.601 1.00 63.33 C ATOM 496 CG2 ILE A 34 -6.579 1.551 -4.703 1.00 32.22 C ATOM 497 CD1 ILE A 34 -7.255 4.336 -4.887 1.00 32.31 C ATOM 0 H ILE A 34 -4.760 2.078 -0.998 1.00 72.11 H new ATOM 0 HA ILE A 34 -7.544 2.002 -2.041 1.00 1.24 H new ATOM 0 HB ILE A 34 -5.000 2.404 -3.606 1.00 23.02 H new ATOM 0 HG12 ILE A 34 -7.226 4.081 -2.765 1.00 63.33 H new ATOM 0 HG13 ILE A 34 -5.679 4.530 -3.456 1.00 63.33 H new ATOM 0 HG21 ILE A 34 -6.280 2.017 -5.642 1.00 32.22 H new ATOM 0 HG22 ILE A 34 -6.140 0.556 -4.636 1.00 32.22 H new ATOM 0 HG23 ILE A 34 -7.666 1.471 -4.668 1.00 32.22 H new ATOM 0 HD11 ILE A 34 -7.525 5.389 -4.810 1.00 32.31 H new ATOM 0 HD12 ILE A 34 -6.585 4.195 -5.735 1.00 32.31 H new ATOM 0 HD13 ILE A 34 -8.156 3.740 -5.033 1.00 32.31 H new HETATM 509 N MND A 35 -7.283 -0.453 -2.460 1.00 74.35 N HETATM 510 CA MND A 35 -7.277 -1.912 -2.475 1.00 40.20 C HETATM 511 CB MND A 35 -7.664 -2.374 -3.884 1.00 1.13 C HETATM 512 CG MND A 35 -7.866 -3.881 -3.947 1.00 65.41 C HETATM 513 OD1 MND A 35 -7.006 -4.611 -4.431 1.00 35.32 O HETATM 514 ND2 MND A 35 -9.021 -4.393 -3.511 1.00 3.53 N HETATM 515 CE2 MND A 35 -9.383 -5.803 -3.444 1.00 64.32 C HETATM 516 C MND A 35 -8.252 -2.397 -1.415 1.00 22.33 C HETATM 517 O MND A 35 -9.450 -2.192 -1.608 1.00 42.33 O HETATM 0 HE23 MND A 35 -9.346 -6.236 -4.444 1.00 64.32 H new HETATM 0 HE22 MND A 35 -8.682 -6.328 -2.795 1.00 64.32 H new HETATM 0 HE21 MND A 35 -10.392 -5.901 -3.044 1.00 64.32 H new HETATM 0 HD2 MND A 35 -9.724 -3.726 -3.191 1.00 3.53 H new HETATM 0 HB3 MND A 35 -8.580 -1.871 -4.193 1.00 1.13 H new HETATM 0 HB2 MND A 35 -6.886 -2.081 -4.589 1.00 1.13 H new HETATM 0 HA MND A 35 -6.296 -2.326 -2.244 1.00 40.20 H new ATOM 526 N VAL A 36 -7.797 -3.136 -0.396 1.00 21.11 N ATOM 527 CA VAL A 36 -8.658 -3.608 0.687 1.00 24.32 C ATOM 528 C VAL A 36 -8.135 -3.014 1.996 1.00 65.31 C ATOM 529 O VAL A 36 -6.930 -3.060 2.259 1.00 71.12 O ATOM 530 CB VAL A 36 -8.897 -5.131 0.683 1.00 44.50 C ATOM 531 CG1 VAL A 36 -7.681 -5.936 1.133 1.00 30.15 C ATOM 532 CG2 VAL A 36 -10.094 -5.530 1.560 1.00 61.12 C ATOM 0 H VAL A 36 -6.822 -3.422 -0.302 1.00 21.11 H new ATOM 0 HA VAL A 36 -9.675 -3.245 0.540 1.00 24.32 H new ATOM 0 HB VAL A 36 -9.105 -5.372 -0.360 1.00 44.50 H new ATOM 0 HG11 VAL A 36 -7.919 -6.999 1.106 1.00 30.15 H new ATOM 0 HG12 VAL A 36 -6.844 -5.734 0.465 1.00 30.15 H new ATOM 0 HG13 VAL A 36 -7.411 -5.650 2.150 1.00 30.15 H new ATOM 0 HG21 VAL A 36 -10.225 -6.612 1.527 1.00 61.12 H new ATOM 0 HG22 VAL A 36 -9.912 -5.218 2.588 1.00 61.12 H new ATOM 0 HG23 VAL A 36 -10.996 -5.044 1.188 1.00 61.12 H new HETATM 542 O HTN A 37 -10.830 -0.903 4.667 1.00 34.25 O HETATM 543 C HTN A 37 -9.668 -0.747 4.273 1.00 21.23 C HETATM 544 CE HTN A 37 -8.718 -0.463 8.329 1.00 44.11 C HETATM 545 N HTN A 37 -9.051 -2.555 2.846 1.00 11.15 N HETATM 546 CA HTN A 37 -8.735 -1.933 4.124 1.00 72.43 C HETATM 547 CB HTN A 37 -8.821 -2.897 5.313 1.00 4.32 C HETATM 548 OG HTN A 37 -7.928 -3.976 5.084 1.00 15.11 O HETATM 549 CG HTN A 37 -8.367 -2.202 6.618 1.00 31.31 C HETATM 550 OD1 HTN A 37 -7.321 -2.554 7.160 1.00 61.22 O HETATM 551 ND2 HTN A 37 -9.122 -1.267 7.178 1.00 51.23 N HETATM 0 HD22 HTN A 37 -10.045 -1.098 6.779 1.00 51.23 H new HETATM 0 HOG HTN A 37 -7.395 -4.136 5.891 1.00 15.11 H new HETATM 0 HE3 HTN A 37 -8.514 -1.117 9.177 1.00 44.11 H new HETATM 0 HE2 HTN A 37 -7.818 0.100 8.081 1.00 44.11 H new HETATM 0 HE1 HTN A 37 -9.519 0.229 8.589 1.00 44.11 H new HETATM 0 HB3 HTN A 37 -9.853 -3.232 5.411 1.00 4.32 H new HETATM 0 HA HTN A 37 -7.693 -1.612 4.129 1.00 72.43 H new HETATM 0 H HTN A 37 -9.786 -2.165 2.257 1.00 11.15 H new ATOM 560 N ALA A 38 -9.152 0.440 3.989 1.00 11.41 N ATOM 561 CA ALA A 38 -9.896 1.679 4.048 1.00 75.24 C ATOM 562 C ALA A 38 -9.396 2.593 2.935 1.00 61.10 C ATOM 563 O ALA A 38 -8.243 2.445 2.514 1.00 24.32 O ATOM 564 CB ALA A 38 -9.737 2.329 5.425 1.00 42.04 C ATOM 0 H ALA A 38 -8.180 0.566 3.705 1.00 11.41 H new ATOM 0 HA ALA A 38 -10.960 1.491 3.903 1.00 75.24 H new ATOM 0 HB1 ALA A 38 -10.302 3.261 5.455 1.00 42.04 H new ATOM 0 HB2 ALA A 38 -10.112 1.652 6.192 1.00 42.04 H new ATOM 0 HB3 ALA A 38 -8.683 2.538 5.609 1.00 42.04 H new HETATM 570 N MND A 39 -10.196 3.587 2.548 1.00 14.12 N HETATM 571 CA MND A 39 -9.846 4.534 1.494 1.00 63.53 C HETATM 572 CB MND A 39 -9.832 5.980 1.992 1.00 44.13 C HETATM 573 CG MND A 39 -9.204 6.919 0.956 1.00 12.41 C HETATM 574 OD1 MND A 39 -8.906 6.547 -0.176 1.00 71.44 O HETATM 575 ND2 MND A 39 -8.914 8.163 1.348 1.00 21.11 N HETATM 576 CE2 MND A 39 -8.050 9.069 0.597 1.00 65.32 C HETATM 577 C MND A 39 -10.753 4.337 0.280 1.00 72.41 C HETATM 578 O MND A 39 -11.910 4.752 0.302 1.00 33.01 O HETATM 0 HE23 MND A 39 -7.058 8.627 0.498 1.00 65.32 H new HETATM 0 HE22 MND A 39 -8.473 9.238 -0.393 1.00 65.32 H new HETATM 0 HE21 MND A 39 -7.973 10.019 1.125 1.00 65.32 H new HETATM 0 HD2 MND A 39 -9.319 8.499 2.222 1.00 21.11 H new HETATM 0 HB3 MND A 39 -10.851 6.302 2.208 1.00 44.13 H new HETATM 0 HB2 MND A 39 -9.274 6.040 2.926 1.00 44.13 H new HETATM 0 HA MND A 39 -8.823 4.326 1.180 1.00 63.53 H new ATOM 587 N VAL A 40 -10.291 3.612 -0.737 1.00 64.33 N ATOM 588 CA VAL A 40 -11.049 3.331 -1.956 1.00 72.31 C ATOM 589 C VAL A 40 -10.821 1.865 -2.353 1.00 61.44 C ATOM 590 O VAL A 40 -9.779 1.274 -2.045 1.00 34.22 O ATOM 591 CB VAL A 40 -10.625 4.334 -3.054 1.00 54.02 C ATOM 592 CG1 VAL A 40 -11.080 3.952 -4.474 1.00 11.23 C ATOM 593 CG2 VAL A 40 -11.110 5.769 -2.797 1.00 60.40 C ATOM 0 H VAL A 40 -9.360 3.195 -0.737 1.00 64.33 H new ATOM 0 HA VAL A 40 -12.120 3.461 -1.802 1.00 72.31 H new ATOM 0 HB VAL A 40 -9.537 4.288 -2.998 1.00 54.02 H new ATOM 0 HG11 VAL A 40 -10.741 4.709 -5.181 1.00 11.23 H new ATOM 0 HG12 VAL A 40 -10.654 2.986 -4.745 1.00 11.23 H new ATOM 0 HG13 VAL A 40 -12.168 3.890 -4.503 1.00 11.23 H new ATOM 0 HG21 VAL A 40 -10.776 6.417 -3.607 1.00 60.40 H new ATOM 0 HG22 VAL A 40 -12.199 5.782 -2.748 1.00 60.40 H new ATOM 0 HG23 VAL A 40 -10.700 6.128 -1.853 1.00 60.40 H new HETATM 603 N DSN A 41 -11.809 1.249 -3.002 1.00 14.21 N HETATM 604 CA DSN A 41 -11.756 -0.128 -3.467 1.00 34.31 C HETATM 605 C DSN A 41 -12.683 -1.031 -2.659 1.00 63.53 C HETATM 606 O DSN A 41 -13.892 -1.099 -2.913 1.00 21.00 O HETATM 607 CB DSN A 41 -12.087 -0.180 -4.963 1.00 54.33 C HETATM 608 OG DSN A 41 -10.923 0.026 -5.740 1.00 53.13 O HETATM 0 HG DSN A 41 -11.154 -0.012 -6.692 1.00 53.13 H new HETATM 0 HB3 DSN A 41 -12.529 -1.146 -5.209 1.00 54.33 H new HETATM 0 HB2 DSN A 41 -12.830 0.581 -5.203 1.00 54.33 H new HETATM 0 HA DSN A 41 -10.744 -0.506 -3.318 1.00 34.31 H new ATOM 614 N VAL A 42 -12.154 -1.659 -1.612 1.00 31.04 N ATOM 615 CA VAL A 42 -12.874 -2.589 -0.760 1.00 74.10 C ATOM 616 C VAL A 42 -12.580 -2.317 0.721 1.00 42.24 C ATOM 617 O VAL A 42 -11.441 -2.116 1.120 1.00 0.23 O ATOM 618 CB VAL A 42 -12.475 -4.029 -1.168 1.00 13.20 C ATOM 619 CG1 VAL A 42 -13.359 -5.070 -0.465 1.00 63.44 C ATOM 620 CG2 VAL A 42 -12.575 -4.289 -2.685 1.00 15.12 C ATOM 0 H VAL A 42 -11.183 -1.528 -1.328 1.00 31.04 H new ATOM 0 HA VAL A 42 -13.949 -2.462 -0.891 1.00 74.10 H new ATOM 0 HB VAL A 42 -11.433 -4.126 -0.863 1.00 13.20 H new ATOM 0 HG11 VAL A 42 -13.055 -6.071 -0.771 1.00 63.44 H new ATOM 0 HG12 VAL A 42 -13.249 -4.971 0.615 1.00 63.44 H new ATOM 0 HG13 VAL A 42 -14.401 -4.907 -0.739 1.00 63.44 H new ATOM 0 HG21 VAL A 42 -12.281 -5.317 -2.898 1.00 15.12 H new ATOM 0 HG22 VAL A 42 -13.602 -4.130 -3.015 1.00 15.12 H new ATOM 0 HG23 VAL A 42 -11.913 -3.605 -3.216 1.00 15.12 H new HETATM 630 N DSG A 43 -13.596 -2.397 1.573 1.00 41.44 N HETATM 631 CA DSG A 43 -13.467 -2.212 3.011 1.00 65.05 C HETATM 632 C DSG A 43 -14.321 -1.031 3.467 1.00 22.24 C HETATM 633 O DSG A 43 -15.546 -1.103 3.316 1.00 35.14 O HETATM 634 CB DSG A 43 -13.885 -3.545 3.638 1.00 53.24 C HETATM 635 CG DSG A 43 -13.799 -3.516 5.144 1.00 23.05 C HETATM 636 OD1 DSG A 43 -12.760 -3.829 5.714 1.00 71.42 O HETATM 637 ND2 DSG A 43 -14.883 -3.199 5.818 1.00 54.12 N HETATM 0 HD22 DSG A 43 -14.860 -3.170 6.837 1.00 54.12 H new HETATM 0 HD21 DSG A 43 -15.747 -2.982 5.321 1.00 54.12 H new HETATM 0 HB3 DSG A 43 -14.906 -3.782 3.338 1.00 53.24 H new HETATM 0 HB2 DSG A 43 -13.247 -4.341 3.254 1.00 53.24 H new HETATM 0 HA DSG A 43 -12.451 -1.965 3.320 1.00 65.05 H new HETATM 644 N M2S A 44 -13.695 0.047 3.965 1.00 31.31 N HETATM 645 CA M2S A 44 -14.391 1.250 4.432 1.00 15.30 C HETATM 646 CB M2S A 44 -14.484 1.342 5.999 1.00 45.41 C HETATM 647 CG1 M2S A 44 -14.016 0.058 6.714 1.00 11.44 C HETATM 648 CG2 M2S A 44 -13.638 2.460 6.650 1.00 43.14 C HETATM 649 CG M2S A 44 -15.979 1.492 6.368 1.00 31.41 C HETATM 650 SD M2S A 44 -16.847 2.995 5.824 1.00 74.25 S HETATM 651 OE M2S A 44 -16.360 4.058 7.232 1.00 14.11 O HETATM 652 CE M2S A 44 -18.534 2.586 6.314 1.00 44.23 C HETATM 653 C M2S A 44 -13.847 2.500 3.717 1.00 44.23 C HETATM 654 O M2S A 44 -12.686 2.869 3.880 1.00 73.42 O HETATM 0 HG23 M2S A 44 -12.585 2.305 6.413 1.00 43.14 H new HETATM 0 HG22 M2S A 44 -13.957 3.429 6.266 1.00 43.14 H new HETATM 0 HG21 M2S A 44 -13.774 2.436 7.731 1.00 43.14 H new HETATM 0 HG13 M2S A 44 -14.635 -0.781 6.397 1.00 11.44 H new HETATM 0 HG12 M2S A 44 -12.975 -0.142 6.458 1.00 11.44 H new HETATM 0 HG11 M2S A 44 -14.106 0.189 7.792 1.00 11.44 H new HETATM 0 HG3 M2S A 44 -16.511 0.633 5.960 1.00 31.41 H new HETATM 0 HG2 M2S A 44 -16.063 1.433 7.453 1.00 31.41 H new HETATM 0 HE3 M2S A 44 -19.199 3.408 6.050 1.00 44.23 H new HETATM 0 HE2 M2S A 44 -18.854 1.681 5.797 1.00 44.23 H new HETATM 0 HE1 M2S A 44 -18.570 2.421 7.391 1.00 44.23 H new HETATM 0 HA M2S A 44 -15.439 1.182 4.141 1.00 15.30 H new HETATM 668 N DSG A 45 -14.723 3.261 3.059 1.00 63.30 N HETATM 669 CA DSG A 45 -14.338 4.461 2.328 1.00 12.00 C HETATM 670 C DSG A 45 -15.242 4.566 1.106 1.00 35.43 C HETATM 671 O DSG A 45 -16.433 4.810 1.302 1.00 40.21 O HETATM 672 CB DSG A 45 -14.456 5.706 3.217 1.00 34.11 C HETATM 673 CG DSG A 45 -13.939 6.946 2.499 1.00 2.32 C HETATM 674 OD1 DSG A 45 -12.911 7.498 2.881 1.00 14.04 O HETATM 675 ND2 DSG A 45 -14.675 7.462 1.528 1.00 22.12 N HETATM 0 HD22 DSG A 45 -14.353 8.292 1.030 1.00 22.12 H new HETATM 0 HD21 DSG A 45 -15.564 7.030 1.277 1.00 22.12 H new HETATM 0 HB3 DSG A 45 -15.497 5.855 3.502 1.00 34.11 H new HETATM 0 HB2 DSG A 45 -13.892 5.554 4.137 1.00 34.11 H new HETATM 0 HA DSG A 45 -13.295 4.398 2.017 1.00 12.00 H new HETATM 0 H DSG A 45 -15.482 2.674 2.712 1.00 63.30 H new ATOM 682 N GLN A 46 -14.769 4.277 -0.110 1.00 64.31 N ATOM 683 CA GLN A 46 -15.600 4.353 -1.314 1.00 11.44 C ATOM 684 C GLN A 46 -15.387 3.084 -2.146 1.00 42.25 C ATOM 685 O GLN A 46 -14.260 2.789 -2.549 1.00 51.44 O ATOM 686 CB GLN A 46 -15.271 5.675 -2.026 1.00 61.20 C ATOM 687 CG GLN A 46 -16.108 5.987 -3.273 1.00 35.33 C ATOM 688 CD GLN A 46 -15.700 5.178 -4.495 1.00 43.32 C ATOM 689 OE1 GLN A 46 -16.522 4.496 -5.096 1.00 41.32 O ATOM 690 NE2 GLN A 46 -14.476 5.337 -4.969 1.00 22.10 N ATOM 0 H GLN A 46 -13.807 3.986 -0.286 1.00 64.31 H new ATOM 0 HA GLN A 46 -16.669 4.376 -1.100 1.00 11.44 H new ATOM 0 HB2 GLN A 46 -15.396 6.491 -1.314 1.00 61.20 H new ATOM 0 HB3 GLN A 46 -14.219 5.660 -2.312 1.00 61.20 H new ATOM 0 HG2 GLN A 46 -17.158 5.794 -3.054 1.00 35.33 H new ATOM 0 HG3 GLN A 46 -16.020 7.049 -3.504 1.00 35.33 H new ATOM 0 HE21 GLN A 46 -13.802 5.907 -4.459 1.00 22.10 H new ATOM 0 HE22 GLN A 46 -14.206 4.889 -5.845 1.00 22.10 H new HETATM 699 N 2TL A 47 -16.450 2.309 -2.386 1.00 13.13 N HETATM 700 CA 2TL A 47 -16.382 1.068 -3.147 1.00 30.42 C HETATM 701 CB 2TL A 47 -16.818 1.303 -4.608 1.00 15.31 C HETATM 702 OG1 2TL A 47 -18.175 1.700 -4.710 1.00 44.42 O HETATM 703 CG2 2TL A 47 -16.589 0.087 -5.512 1.00 4.40 C HETATM 704 C 2TL A 47 -17.167 -0.018 -2.401 1.00 73.32 C HETATM 705 O 2TL A 47 -18.162 0.253 -1.727 1.00 43.23 O HETATM 0 HG23 2TL A 47 -15.528 -0.164 -5.523 1.00 4.40 H new HETATM 0 HG22 2TL A 47 -17.159 -0.761 -5.132 1.00 4.40 H new HETATM 0 HG21 2TL A 47 -16.917 0.320 -6.525 1.00 4.40 H new HETATM 0 HG1 2TL A 47 -18.405 1.839 -5.652 1.00 44.42 H new HETATM 0 HB 2TL A 47 -16.178 2.114 -4.955 1.00 15.31 H new HETATM 0 HA 2TL A 47 -15.356 0.707 -3.222 1.00 30.42 H new ATOM 713 N THR A 48 -16.748 -1.273 -2.541 1.00 4.51 N ATOM 714 CA THR A 48 -17.375 -2.429 -1.911 1.00 51.33 C ATOM 715 C THR A 48 -17.201 -2.379 -0.389 1.00 61.33 C ATOM 716 O THR A 48 -16.053 -2.425 0.064 1.00 31.44 O ATOM 717 CB THR A 48 -16.776 -3.672 -2.582 1.00 13.43 C ATOM 718 OG1 THR A 48 -17.220 -3.634 -3.920 1.00 52.54 O ATOM 719 CG2 THR A 48 -17.217 -5.007 -1.989 1.00 63.35 C ATOM 720 OXT THR A 48 -18.197 -2.254 0.318 1.00 22.55 O ATOM 0 H THR A 48 -15.940 -1.520 -3.112 1.00 4.51 H new ATOM 0 HA THR A 48 -18.455 -2.447 -2.054 1.00 51.33 H new ATOM 0 HB THR A 48 -15.695 -3.631 -2.448 1.00 13.43 H new ATOM 0 HG1 THR A 48 -16.865 -4.409 -4.404 1.00 52.54 H new ATOM 0 HG21 THR A 48 -16.739 -5.822 -2.532 1.00 63.35 H new ATOM 0 HG22 THR A 48 -16.928 -5.052 -0.939 1.00 63.35 H new ATOM 0 HG23 THR A 48 -18.300 -5.102 -2.071 1.00 63.35 H new TER 728 THR A 48