USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=9 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 8 TBG H : A 8 TBG N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 9 TDD H2 : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 9 TDD H : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 13 TDD H2 : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 13 TDD H : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H2 : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 16 HVA H2 : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 16 HVA H : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 20 TBG H2 : A 20 TBG N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 21 MND H2 : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 21 MND H : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 27 MND H : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 30 TBG H : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 31 DHV H2 : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 31 DHV H : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 33 MND H2 : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 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 37 HTN H : A 37 HTN N : A 36 VAL C :(H bumps) USER MOD NoAdj-H: A 39 MND H2 : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 39 MND H : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 41 DSN H2 : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 44 M2S H2 : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 44 M2S H : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 45 DSG H2 : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 45 DSG H : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Set 1.1: A 23 DHV OG3 : rot 160:sc= -0.288 USER MOD Set 1.2: A 29 HTN OG : rot -160:sc= 0.0508 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0184 (180deg=-0.0184) USER MOD Single : A 16 HVA OG3 : rot 180:sc=-0.00283 USER MOD Single : A 31 DHV OG3 : rot -53:sc= 0.139 USER MOD Single : A 37 HTN OG : rot -160:sc= 0.109 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl 154:sc= -0.897 (180deg=-1.96!) USER MOD Single : A 46 GLN : amide:sc=-0.00756 X(o=-0.0076,f=0) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 45:sc= 0.22 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.254 3.458 4.239 1.00 34.23 C HETATM 2 O1 MHE A 0 16.301 3.758 4.961 1.00 24.03 O HETATM 3 C2 MHE A 0 18.404 4.283 4.112 1.00 12.35 C HETATM 4 O2 MHE A 0 18.550 5.100 3.202 1.00 33.43 O HETATM 5 C3 MHE A 0 19.448 4.051 5.203 1.00 51.21 C HETATM 6 C4 MHE A 0 20.226 5.321 5.571 1.00 73.23 C HETATM 7 C5 MHE A 0 21.209 5.167 6.747 1.00 25.41 C HETATM 8 C6 MHE A 0 21.979 6.487 6.880 1.00 31.24 C HETATM 9 C7 MHE A 0 22.183 4.002 6.510 1.00 4.42 C HETATM 10 C8 MHE A 0 20.471 4.940 8.069 1.00 52.32 C HETATM 0 H8B MHE A 0 19.820 5.790 8.273 1.00 52.32 H new HETATM 0 H8A MHE A 0 19.871 4.032 8.000 1.00 52.32 H new HETATM 0 H8 MHE A 0 21.195 4.836 8.877 1.00 52.32 H new HETATM 0 H7B MHE A 0 21.621 3.074 6.404 1.00 4.42 H new HETATM 0 H7A MHE A 0 22.756 4.186 5.601 1.00 4.42 H new HETATM 0 H7 MHE A 0 22.864 3.919 7.357 1.00 4.42 H new HETATM 0 H6B MHE A 0 22.520 6.687 5.955 1.00 31.24 H new HETATM 0 H6A MHE A 0 21.278 7.299 7.074 1.00 31.24 H new HETATM 0 H6 MHE A 0 22.687 6.414 7.706 1.00 31.24 H new HETATM 0 H4A MHE A 0 20.782 5.655 4.695 1.00 73.23 H new HETATM 0 H4 MHE A 0 19.512 6.108 5.815 1.00 73.23 H new HETATM 0 H3A MHE A 0 18.954 3.664 6.094 1.00 51.21 H new HETATM 0 H3 MHE A 0 20.149 3.286 4.870 1.00 51.21 H new ATOM 24 N GLY A 1 17.516 2.220 3.786 1.00 65.41 N ATOM 25 CA GLY A 1 18.344 1.911 2.620 1.00 22.41 C ATOM 26 C GLY A 1 17.664 2.438 1.360 1.00 65.15 C ATOM 27 O GLY A 1 16.484 2.783 1.395 1.00 14.33 O ATOM 0 H3 GLY A 1 17.979 1.861 4.645 1.00 65.41 H new ATOM 0 HA2 GLY A 1 19.330 2.363 2.730 1.00 22.41 H new ATOM 0 HA3 GLY A 1 18.494 0.834 2.542 1.00 22.41 H new HETATM 31 N I2M A 2 18.397 2.479 0.255 1.00 51.15 N HETATM 32 CA I2M A 2 17.899 2.941 -1.033 1.00 34.00 C HETATM 33 CB I2M A 2 18.673 4.203 -1.536 1.00 34.04 C HETATM 34 CG3 I2M A 2 20.123 3.893 -1.966 1.00 61.13 C HETATM 35 CG2 I2M A 2 17.950 4.752 -2.778 1.00 52.42 C HETATM 36 CG1 I2M A 2 18.835 5.335 -0.487 1.00 45.02 C HETATM 37 CD1 I2M A 2 17.567 5.930 0.130 1.00 23.41 C HETATM 38 C I2M A 2 17.998 1.737 -1.974 1.00 14.12 C HETATM 39 O I2M A 2 19.036 1.066 -1.984 1.00 75.41 O HETATM 0 HG33 I2M A 2 20.674 3.484 -1.119 1.00 61.13 H new HETATM 0 HG32 I2M A 2 20.114 3.166 -2.778 1.00 61.13 H new HETATM 0 HG31 I2M A 2 20.606 4.810 -2.305 1.00 61.13 H new HETATM 0 HG23 I2M A 2 17.934 3.989 -3.557 1.00 52.42 H new HETATM 0 HG22 I2M A 2 16.928 5.022 -2.514 1.00 52.42 H new HETATM 0 HG21 I2M A 2 18.475 5.634 -3.145 1.00 52.42 H new HETATM 0 HG13 I2M A 2 19.453 4.952 0.325 1.00 45.02 H new HETATM 0 HG12 I2M A 2 19.391 6.147 -0.955 1.00 45.02 H new HETATM 0 HD13 I2M A 2 16.947 6.360 -0.657 1.00 23.41 H new HETATM 0 HD12 I2M A 2 17.010 5.146 0.643 1.00 23.41 H new HETATM 0 HD11 I2M A 2 17.840 6.708 0.843 1.00 23.41 H new HETATM 0 HA I2M A 2 16.865 3.281 -0.974 1.00 34.00 H new ATOM 53 N GLY A 3 16.999 1.489 -2.820 1.00 45.10 N ATOM 54 CA GLY A 3 17.035 0.382 -3.763 1.00 53.01 C ATOM 55 C GLY A 3 16.247 -0.826 -3.305 1.00 1.25 C ATOM 56 O GLY A 3 15.239 -0.700 -2.613 1.00 53.01 O ATOM 0 H GLY A 3 16.148 2.049 -2.868 1.00 45.10 H new ATOM 0 HA2 GLY A 3 16.643 0.719 -4.722 1.00 53.01 H new ATOM 0 HA3 GLY A 3 18.072 0.089 -3.928 1.00 53.01 H new HETATM 60 N TBG A 4 16.668 -2.005 -3.742 1.00 70.23 N HETATM 61 CA TBG A 4 15.994 -3.246 -3.398 1.00 63.32 C HETATM 62 CB TBG A 4 16.188 -4.279 -4.553 1.00 2.44 C HETATM 63 CG1 TBG A 4 17.619 -4.843 -4.652 1.00 63.43 C HETATM 64 CG2 TBG A 4 15.199 -5.446 -4.384 1.00 25.22 C HETATM 65 CG3 TBG A 4 15.894 -3.633 -5.923 1.00 13.12 C HETATM 66 C TBG A 4 16.521 -3.701 -2.028 1.00 44.21 C HETATM 67 O TBG A 4 17.718 -3.576 -1.749 1.00 74.34 O HETATM 0 HG33 TBG A 4 14.865 -3.274 -5.943 1.00 13.12 H new HETATM 0 HG32 TBG A 4 16.573 -2.796 -6.084 1.00 13.12 H new HETATM 0 HG31 TBG A 4 16.036 -4.372 -6.712 1.00 13.12 H new HETATM 0 HG23 TBG A 4 15.377 -5.938 -3.428 1.00 25.22 H new HETATM 0 HG22 TBG A 4 14.178 -5.065 -4.411 1.00 25.22 H new HETATM 0 HG21 TBG A 4 15.340 -6.163 -5.193 1.00 25.22 H new HETATM 0 HG13 TBG A 4 18.320 -4.027 -4.828 1.00 63.43 H new HETATM 0 HG12 TBG A 4 17.876 -5.348 -3.721 1.00 63.43 H new HETATM 0 HG11 TBG A 4 17.674 -5.553 -5.477 1.00 63.43 H new HETATM 0 HA TBG A 4 14.915 -3.126 -3.300 1.00 63.32 H new HETATM 0 H TBG A 4 17.165 -1.923 -4.629 1.00 70.23 H new HETATM 79 N TDD A 5 15.654 -4.246 -1.179 1.00 13.33 N HETATM 80 CA TDD A 5 15.985 -4.755 0.145 1.00 12.22 C HETATM 81 CB TDD A 5 16.059 -6.310 0.077 1.00 32.52 C HETATM 82 CG1 TDD A 5 17.225 -6.740 -0.840 1.00 32.10 C HETATM 83 CG2 TDD A 5 16.352 -6.907 1.457 1.00 72.22 C HETATM 84 CG3 TDD A 5 14.780 -6.980 -0.467 1.00 65.40 C HETATM 85 C TDD A 5 14.997 -4.152 1.159 1.00 43.34 C HETATM 86 O TDD A 5 13.792 -4.403 1.081 1.00 12.04 O HETATM 0 HG33 TDD A 5 13.936 -6.728 0.175 1.00 65.40 H new HETATM 0 HG32 TDD A 5 14.585 -6.625 -1.479 1.00 65.40 H new HETATM 0 HG31 TDD A 5 14.914 -8.062 -0.482 1.00 65.40 H new HETATM 0 HG23 TDD A 5 17.306 -6.528 1.822 1.00 72.22 H new HETATM 0 HG22 TDD A 5 15.560 -6.625 2.151 1.00 72.22 H new HETATM 0 HG21 TDD A 5 16.398 -7.993 1.381 1.00 72.22 H new HETATM 0 HG13 TDD A 5 17.065 -6.343 -1.843 1.00 32.10 H new HETATM 0 HG12 TDD A 5 18.163 -6.352 -0.442 1.00 32.10 H new HETATM 0 HG11 TDD A 5 17.272 -7.828 -0.883 1.00 32.10 H new HETATM 0 HA TDD A 5 16.970 -4.448 0.497 1.00 12.22 H new HETATM 98 N TBG A 6 15.504 -3.351 2.104 1.00 51.05 N HETATM 99 CA TBG A 6 14.698 -2.696 3.129 1.00 44.43 C HETATM 100 CB TBG A 6 14.822 -3.399 4.511 1.00 73.35 C HETATM 101 CG1 TBG A 6 13.857 -2.756 5.523 1.00 2.11 C HETATM 102 CG2 TBG A 6 14.404 -4.876 4.400 1.00 42.21 C HETATM 103 CG3 TBG A 6 16.249 -3.360 5.087 1.00 42.31 C HETATM 104 C TBG A 6 15.057 -1.206 3.139 1.00 42.21 C HETATM 105 O TBG A 6 16.232 -0.843 3.264 1.00 62.50 O HETATM 0 HG33 TBG A 6 16.932 -3.861 4.401 1.00 42.31 H new HETATM 0 HG32 TBG A 6 16.561 -2.324 5.217 1.00 42.31 H new HETATM 0 HG31 TBG A 6 16.266 -3.867 6.052 1.00 42.31 H new HETATM 0 HG23 TBG A 6 13.369 -4.937 4.062 1.00 42.21 H new HETATM 0 HG22 TBG A 6 15.050 -5.384 3.684 1.00 42.21 H new HETATM 0 HG21 TBG A 6 14.496 -5.354 5.375 1.00 42.21 H new HETATM 0 HG13 TBG A 6 14.100 -1.700 5.637 1.00 2.11 H new HETATM 0 HG12 TBG A 6 12.833 -2.855 5.163 1.00 2.11 H new HETATM 0 HG11 TBG A 6 13.953 -3.257 6.486 1.00 2.11 H new HETATM 0 HA TBG A 6 13.637 -2.783 2.893 1.00 44.43 H new HETATM 117 N DAL A 7 14.036 -0.351 3.106 1.00 15.41 N HETATM 118 CA DAL A 7 14.172 1.091 3.113 1.00 10.55 C HETATM 119 CB DAL A 7 13.952 1.600 4.540 1.00 63.13 C HETATM 120 C DAL A 7 13.184 1.701 2.123 1.00 13.05 C HETATM 121 O DAL A 7 11.972 1.624 2.345 1.00 55.41 O HETATM 0 HB3 DAL A 7 12.953 1.322 4.876 1.00 63.13 H new HETATM 0 HB2 DAL A 7 14.694 1.156 5.203 1.00 63.13 H new HETATM 0 HB1 DAL A 7 14.052 2.685 4.559 1.00 63.13 H new HETATM 0 HA DAL A 7 15.172 1.389 2.798 1.00 10.55 H new HETATM 127 N TBG A 8 13.690 2.328 1.062 1.00 24.13 N HETATM 128 CA TBG A 8 12.898 2.969 0.022 1.00 31.53 C HETATM 129 CB TBG A 8 12.961 4.523 0.133 1.00 51.41 C HETATM 130 CG1 TBG A 8 12.838 4.998 1.598 1.00 23.41 C HETATM 131 CG2 TBG A 8 14.261 5.109 -0.431 1.00 51.25 C HETATM 132 CG3 TBG A 8 11.782 5.159 -0.622 1.00 35.13 C HETATM 133 C TBG A 8 13.357 2.354 -1.309 1.00 43.43 C HETATM 134 O TBG A 8 14.557 2.330 -1.595 1.00 63.23 O HETATM 0 HG33 TBG A 8 11.828 4.875 -1.673 1.00 35.13 H new HETATM 0 HG32 TBG A 8 10.843 4.809 -0.192 1.00 35.13 H new HETATM 0 HG31 TBG A 8 11.838 6.244 -0.536 1.00 35.13 H new HETATM 0 HG23 TBG A 8 15.111 4.702 0.117 1.00 51.25 H new HETATM 0 HG22 TBG A 8 14.350 4.848 -1.485 1.00 51.25 H new HETATM 0 HG21 TBG A 8 14.247 6.194 -0.326 1.00 51.25 H new HETATM 0 HG13 TBG A 8 11.886 4.664 2.010 1.00 23.41 H new HETATM 0 HG12 TBG A 8 13.655 4.579 2.186 1.00 23.41 H new HETATM 0 HG11 TBG A 8 12.886 6.086 1.633 1.00 23.41 H new HETATM 0 HA TBG A 8 11.829 2.780 0.120 1.00 31.53 H new HETATM 146 N TDD A 9 12.425 1.921 -2.158 1.00 35.20 N HETATM 147 CA TDD A 9 12.720 1.300 -3.447 1.00 60.15 C HETATM 148 CB TDD A 9 12.756 2.300 -4.646 1.00 73.14 C HETATM 149 CG1 TDD A 9 11.905 3.554 -4.418 1.00 64.04 C HETATM 150 CG2 TDD A 9 14.201 2.781 -4.860 1.00 4.21 C HETATM 151 CG3 TDD A 9 12.327 1.677 -5.992 1.00 52.32 C HETATM 152 C TDD A 9 11.797 0.092 -3.599 1.00 62.02 C HETATM 153 O TDD A 9 10.619 0.220 -3.936 1.00 63.51 O HETATM 0 HG33 TDD A 9 12.994 0.852 -6.240 1.00 52.32 H new HETATM 0 HG32 TDD A 9 11.305 1.306 -5.912 1.00 52.32 H new HETATM 0 HG31 TDD A 9 12.378 2.433 -6.776 1.00 52.32 H new HETATM 0 HG23 TDD A 9 14.556 3.279 -3.958 1.00 4.21 H new HETATM 0 HG22 TDD A 9 14.841 1.926 -5.078 1.00 4.21 H new HETATM 0 HG21 TDD A 9 14.232 3.480 -5.696 1.00 4.21 H new HETATM 0 HG13 TDD A 9 10.865 3.265 -4.264 1.00 64.04 H new HETATM 0 HG12 TDD A 9 12.268 4.085 -3.538 1.00 64.04 H new HETATM 0 HG11 TDD A 9 11.976 4.205 -5.289 1.00 64.04 H new HETATM 0 HA TDD A 9 13.748 0.939 -3.467 1.00 60.15 H new ATOM 165 N ALA A 10 12.339 -1.095 -3.337 1.00 51.11 N ATOM 166 CA ALA A 10 11.618 -2.349 -3.449 1.00 62.52 C ATOM 167 C ALA A 10 11.956 -3.259 -2.277 1.00 72.35 C ATOM 168 O ALA A 10 13.025 -3.148 -1.676 1.00 0.42 O ATOM 169 CB ALA A 10 11.982 -2.990 -4.791 1.00 52.02 C ATOM 0 H ALA A 10 13.307 -1.208 -3.037 1.00 51.11 H new ATOM 0 HA ALA A 10 10.542 -2.178 -3.416 1.00 62.52 H new ATOM 0 HB1 ALA A 10 11.451 -3.936 -4.898 1.00 52.02 H new ATOM 0 HB2 ALA A 10 11.698 -2.320 -5.603 1.00 52.02 H new ATOM 0 HB3 ALA A 10 13.056 -3.171 -4.828 1.00 52.02 H new ATOM 175 N GLY A 11 11.095 -4.237 -2.035 1.00 74.41 N ATOM 176 CA GLY A 11 11.206 -5.215 -0.974 1.00 44.01 C ATOM 177 C GLY A 11 10.237 -4.776 0.101 1.00 34.11 C ATOM 178 O GLY A 11 9.035 -5.036 -0.036 1.00 54.01 O ATOM 0 H GLY A 11 10.260 -4.372 -2.605 1.00 74.41 H new ATOM 0 HA2 GLY A 11 10.961 -6.213 -1.336 1.00 44.01 H new ATOM 0 HA3 GLY A 11 12.224 -5.258 -0.588 1.00 44.01 H new ATOM 182 N ALA A 12 10.726 -4.060 1.114 1.00 40.50 N ATOM 183 CA ALA A 12 9.880 -3.580 2.195 1.00 65.01 C ATOM 184 C ALA A 12 10.296 -2.198 2.699 1.00 35.01 C ATOM 185 O ALA A 12 11.482 -1.862 2.695 1.00 35.32 O ATOM 186 CB ALA A 12 9.946 -4.583 3.352 1.00 35.15 C ATOM 0 H ALA A 12 11.709 -3.801 1.204 1.00 40.50 H new ATOM 0 HA ALA A 12 8.865 -3.489 1.809 1.00 65.01 H new ATOM 0 HB1 ALA A 12 9.316 -4.236 4.171 1.00 35.15 H new ATOM 0 HB2 ALA A 12 9.594 -5.556 3.010 1.00 35.15 H new ATOM 0 HB3 ALA A 12 10.976 -4.671 3.699 1.00 35.15 H new HETATM 192 N TDD A 13 9.341 -1.493 3.305 1.00 41.23 N HETATM 193 CA TDD A 13 9.502 -0.175 3.917 1.00 12.41 C HETATM 194 CB TDD A 13 9.294 -0.315 5.462 1.00 43.05 C HETATM 195 CG1 TDD A 13 9.413 1.019 6.215 1.00 40.31 C HETATM 196 CG2 TDD A 13 7.962 -0.986 5.871 1.00 43.24 C HETATM 197 CG3 TDD A 13 10.422 -1.205 6.024 1.00 21.33 C HETATM 198 C TDD A 13 8.606 0.820 3.164 1.00 64.42 C HETATM 199 O TDD A 13 7.497 1.144 3.588 1.00 64.50 O HETATM 0 HG33 TDD A 13 10.381 -2.186 5.551 1.00 21.33 H new HETATM 0 HG32 TDD A 13 11.387 -0.743 5.817 1.00 21.33 H new HETATM 0 HG31 TDD A 13 10.296 -1.316 7.101 1.00 21.33 H new HETATM 0 HG23 TDD A 13 7.127 -0.398 5.491 1.00 43.24 H new HETATM 0 HG22 TDD A 13 7.918 -1.992 5.453 1.00 43.24 H new HETATM 0 HG21 TDD A 13 7.901 -1.042 6.958 1.00 43.24 H new HETATM 0 HG13 TDD A 13 10.406 1.440 6.055 1.00 40.31 H new HETATM 0 HG12 TDD A 13 8.660 1.714 5.845 1.00 40.31 H new HETATM 0 HG11 TDD A 13 9.258 0.850 7.281 1.00 40.31 H new HETATM 0 HA TDD A 13 10.505 0.242 3.822 1.00 12.41 H new ATOM 211 N ALA A 14 9.088 1.309 2.024 1.00 51.22 N ATOM 212 CA ALA A 14 8.367 2.240 1.174 1.00 62.43 C ATOM 213 C ALA A 14 8.730 1.915 -0.276 1.00 2.44 C ATOM 214 O ALA A 14 9.918 1.779 -0.566 1.00 44.32 O ATOM 215 CB ALA A 14 8.726 3.669 1.580 1.00 50.41 C ATOM 0 H ALA A 14 10.009 1.061 1.662 1.00 51.22 H new ATOM 0 HA ALA A 14 7.286 2.149 1.282 1.00 62.43 H new ATOM 0 HB1 ALA A 14 8.188 4.374 0.946 1.00 50.41 H new ATOM 0 HB2 ALA A 14 8.448 3.832 2.621 1.00 50.41 H new ATOM 0 HB3 ALA A 14 9.799 3.822 1.463 1.00 50.41 H new HETATM 221 N MND A 15 7.787 2.002 -1.220 1.00 31.33 N HETATM 222 CA MND A 15 8.072 1.665 -2.618 1.00 33.53 C HETATM 223 CB MND A 15 8.285 2.850 -3.567 1.00 52.15 C HETATM 224 CG MND A 15 7.043 3.607 -4.031 1.00 41.20 C HETATM 225 OD1 MND A 15 6.696 3.577 -5.215 1.00 52.33 O HETATM 226 ND2 MND A 15 6.709 4.638 -3.249 1.00 70.02 N HETATM 227 CE2 MND A 15 5.752 5.689 -3.564 1.00 25.33 C HETATM 228 C MND A 15 7.092 0.627 -3.135 1.00 23.34 C HETATM 229 O MND A 15 5.877 0.807 -3.029 1.00 53.53 O HETATM 0 HE23 MND A 15 6.075 6.218 -4.460 1.00 25.33 H new HETATM 0 HE22 MND A 15 4.771 5.247 -3.737 1.00 25.33 H new HETATM 0 HE21 MND A 15 5.693 6.389 -2.731 1.00 25.33 H new HETATM 0 HD2 MND A 15 7.170 4.694 -2.341 1.00 70.02 H new HETATM 0 HB3 MND A 15 8.949 3.561 -3.075 1.00 52.15 H new HETATM 0 HB2 MND A 15 8.807 2.485 -4.451 1.00 52.15 H new HETATM 0 HA MND A 15 9.064 1.213 -2.610 1.00 33.53 H new HETATM 238 N HVA A 16 7.647 -0.540 -3.476 1.00 70.32 N HETATM 239 CA HVA A 16 6.907 -1.684 -3.989 1.00 34.54 C HETATM 240 CB HVA A 16 7.159 -1.815 -5.513 1.00 3.01 C HETATM 241 CG1 HVA A 16 8.640 -1.939 -5.899 1.00 72.24 C HETATM 242 CG2 HVA A 16 6.408 -3.003 -6.134 1.00 5.24 C HETATM 243 OG3 HVA A 16 6.687 -0.617 -6.086 1.00 22.44 O HETATM 244 C HVA A 16 7.216 -2.944 -3.172 1.00 23.13 C HETATM 245 O HVA A 16 8.366 -3.181 -2.782 1.00 62.15 O HETATM 0 HOG3 HVA A 16 6.823 -0.643 -7.056 1.00 22.44 H new HETATM 0 HG23 HVA A 16 6.735 -3.928 -5.660 1.00 5.24 H new HETATM 0 HG22 HVA A 16 5.336 -2.876 -5.981 1.00 5.24 H new HETATM 0 HG21 HVA A 16 6.619 -3.049 -7.202 1.00 5.24 H new HETATM 0 HG13 HVA A 16 9.179 -1.054 -5.561 1.00 72.24 H new HETATM 0 HG12 HVA A 16 9.066 -2.825 -5.428 1.00 72.24 H new HETATM 0 HG11 HVA A 16 8.728 -2.026 -6.982 1.00 72.24 H new HETATM 0 HA HVA A 16 5.834 -1.536 -3.869 1.00 34.54 H new ATOM 255 N GLY A 17 6.216 -3.807 -2.983 1.00 14.12 N ATOM 256 CA GLY A 17 6.323 -5.060 -2.253 1.00 33.14 C ATOM 257 C GLY A 17 5.595 -4.980 -0.922 1.00 24.32 C ATOM 258 O GLY A 17 4.478 -5.485 -0.786 1.00 21.21 O ATOM 0 H GLY A 17 5.278 -3.642 -3.349 1.00 14.12 H new ATOM 0 HA2 GLY A 17 5.906 -5.870 -2.851 1.00 33.14 H new ATOM 0 HA3 GLY A 17 7.373 -5.297 -2.083 1.00 33.14 H new ATOM 262 N ALA A 18 6.220 -4.360 0.074 1.00 71.21 N ATOM 263 CA ALA A 18 5.635 -4.195 1.396 1.00 65.32 C ATOM 264 C ALA A 18 5.923 -2.795 1.930 1.00 63.33 C ATOM 265 O ALA A 18 6.974 -2.213 1.640 1.00 52.22 O ATOM 266 CB ALA A 18 6.182 -5.268 2.337 1.00 22.52 C ATOM 0 H ALA A 18 7.152 -3.956 -0.016 1.00 71.21 H new ATOM 0 HA ALA A 18 4.553 -4.311 1.331 1.00 65.32 H new ATOM 0 HB1 ALA A 18 5.743 -5.142 3.327 1.00 22.52 H new ATOM 0 HB2 ALA A 18 5.929 -6.255 1.950 1.00 22.52 H new ATOM 0 HB3 ALA A 18 7.266 -5.173 2.407 1.00 22.52 H new ATOM 272 N GLY A 19 5.055 -2.316 2.815 1.00 73.34 N ATOM 273 CA GLY A 19 5.173 -1.012 3.429 1.00 10.14 C ATOM 274 C GLY A 19 4.264 -0.004 2.739 1.00 43.33 C ATOM 275 O GLY A 19 3.186 -0.371 2.261 1.00 52.53 O ATOM 0 H GLY A 19 4.237 -2.839 3.127 1.00 73.34 H new ATOM 0 HA2 GLY A 19 4.914 -1.078 4.486 1.00 10.14 H new ATOM 0 HA3 GLY A 19 6.207 -0.672 3.375 1.00 10.14 H new HETATM 279 N TBG A 20 4.652 1.271 2.744 1.00 5.52 N HETATM 280 CA TBG A 20 3.863 2.331 2.130 1.00 45.32 C HETATM 281 CB TBG A 20 3.988 3.666 2.910 1.00 25.14 C HETATM 282 CG1 TBG A 20 5.441 4.141 3.095 1.00 72.31 C HETATM 283 CG2 TBG A 20 3.164 4.759 2.205 1.00 14.02 C HETATM 284 CG3 TBG A 20 3.382 3.484 4.316 1.00 62.22 C HETATM 285 C TBG A 20 4.179 2.411 0.630 1.00 65.54 C HETATM 286 O TBG A 20 5.327 2.594 0.223 1.00 60.23 O HETATM 0 HG33 TBG A 20 2.331 3.208 4.226 1.00 62.22 H new HETATM 0 HG32 TBG A 20 3.920 2.698 4.845 1.00 62.22 H new HETATM 0 HG31 TBG A 20 3.465 4.418 4.872 1.00 62.22 H new HETATM 0 HG23 TBG A 20 3.537 4.898 1.190 1.00 14.02 H new HETATM 0 HG22 TBG A 20 2.117 4.459 2.169 1.00 14.02 H new HETATM 0 HG21 TBG A 20 3.254 5.695 2.756 1.00 14.02 H new HETATM 0 HG13 TBG A 20 6.002 3.388 3.649 1.00 72.31 H new HETATM 0 HG12 TBG A 20 5.902 4.292 2.119 1.00 72.31 H new HETATM 0 HG11 TBG A 20 5.449 5.080 3.649 1.00 72.31 H new HETATM 0 HA TBG A 20 2.801 2.093 2.198 1.00 45.32 H new HETATM 0 H TBG A 20 5.196 1.462 3.586 1.00 5.52 H new HETATM 298 N MND A 21 3.149 2.336 -0.204 1.00 63.21 N HETATM 299 CA MND A 21 3.217 2.387 -1.659 1.00 42.53 C HETATM 300 CB MND A 21 2.649 3.717 -2.176 1.00 71.34 C HETATM 301 CG MND A 21 2.326 3.625 -3.669 1.00 0.14 C HETATM 302 OD1 MND A 21 3.180 3.261 -4.472 1.00 70.40 O HETATM 303 ND2 MND A 21 1.078 3.898 -4.063 1.00 62.34 N HETATM 304 CE2 MND A 21 0.563 3.728 -5.415 1.00 43.42 C HETATM 305 C MND A 21 2.379 1.232 -2.175 1.00 43.12 C HETATM 306 O MND A 21 1.267 1.040 -1.679 1.00 35.34 O HETATM 0 HE23 MND A 21 1.138 4.346 -6.104 1.00 43.42 H new HETATM 0 HE22 MND A 21 0.649 2.682 -5.708 1.00 43.42 H new HETATM 0 HE21 MND A 21 -0.484 4.028 -5.446 1.00 43.42 H new HETATM 0 HD2 MND A 21 0.433 4.255 -3.358 1.00 62.34 H new HETATM 0 HB3 MND A 21 1.748 3.974 -1.619 1.00 71.34 H new HETATM 0 HB2 MND A 21 3.369 4.517 -2.004 1.00 71.34 H new HETATM 0 HA MND A 21 4.249 2.313 -2.002 1.00 42.53 H new HETATM 315 N LMQ A 22 2.856 0.498 -3.176 1.00 61.20 N HETATM 316 CA LMQ A 22 2.103 -0.623 -3.716 1.00 74.43 C HETATM 317 CB LMQ A 22 2.192 -0.724 -5.252 1.00 22.24 C HETATM 318 CB2 LMQ A 22 1.227 0.209 -5.974 1.00 44.13 C HETATM 319 CG LMQ A 22 3.611 -0.527 -5.818 1.00 63.12 C HETATM 320 CD LMQ A 22 3.674 -0.716 -7.330 1.00 34.12 C HETATM 321 OE1 LMQ A 22 3.707 0.242 -8.097 1.00 44.22 O HETATM 322 NE2 LMQ A 22 3.407 -1.911 -7.817 1.00 34.41 N HETATM 323 C LMQ A 22 2.547 -1.937 -3.078 1.00 50.22 C HETATM 324 O LMQ A 22 3.744 -2.235 -3.004 1.00 12.13 O HETATM 0 HE22 LMQ A 22 3.440 -2.071 -8.824 1.00 34.41 H new HETATM 0 HE21 LMQ A 22 3.167 -2.676 -7.187 1.00 34.41 H new HETATM 0 HB23 LMQ A 22 0.204 -0.034 -5.688 1.00 44.13 H new HETATM 0 HB22 LMQ A 22 1.445 1.241 -5.700 1.00 44.13 H new HETATM 0 HB21 LMQ A 22 1.341 0.088 -7.051 1.00 44.13 H new HETATM 0 HG3 LMQ A 22 3.962 0.474 -5.566 1.00 63.12 H new HETATM 0 HG2 LMQ A 22 4.290 -1.233 -5.339 1.00 63.12 H new HETATM 0 HB3 LMQ A 22 1.897 -1.755 -5.450 1.00 22.24 H new HETATM 0 HA LMQ A 22 1.059 -0.436 -3.466 1.00 74.43 H new HETATM 0 H LMQ A 22 3.369 1.117 -3.803 1.00 61.20 H new HETATM 335 N DHV A 23 1.578 -2.754 -2.676 1.00 62.34 N HETATM 336 CA DHV A 23 1.822 -4.061 -2.091 1.00 54.10 C HETATM 337 CB DHV A 23 1.497 -5.130 -3.169 1.00 15.20 C HETATM 338 CG1 DHV A 23 2.612 -5.169 -4.225 1.00 21.21 C HETATM 339 CG2 DHV A 23 1.328 -6.541 -2.599 1.00 60.24 C HETATM 340 OG3 DHV A 23 0.313 -4.793 -3.867 1.00 43.54 O HETATM 341 C DHV A 23 1.043 -4.224 -0.785 1.00 45.35 C HETATM 342 O DHV A 23 -0.171 -4.014 -0.753 1.00 73.43 O HETATM 0 HOG3 DHV A 23 0.291 -5.270 -4.723 1.00 43.54 H new HETATM 0 HG23 DHV A 23 2.250 -6.847 -2.105 1.00 60.24 H new HETATM 0 HG22 DHV A 23 0.511 -6.547 -1.878 1.00 60.24 H new HETATM 0 HG21 DHV A 23 1.103 -7.236 -3.408 1.00 60.24 H new HETATM 0 HG13 DHV A 23 2.695 -4.193 -4.703 1.00 21.21 H new HETATM 0 HG12 DHV A 23 3.558 -5.420 -3.746 1.00 21.21 H new HETATM 0 HG11 DHV A 23 2.375 -5.922 -4.977 1.00 21.21 H new HETATM 0 HA DHV A 23 2.866 -4.184 -1.805 1.00 54.10 H new ATOM 352 N ALA A 24 1.731 -4.556 0.310 1.00 5.51 N ATOM 353 CA ALA A 24 1.098 -4.772 1.607 1.00 73.03 C ATOM 354 C ALA A 24 1.626 -3.858 2.714 1.00 24.32 C ATOM 355 O ALA A 24 2.753 -4.031 3.190 1.00 31.21 O ATOM 356 CB ALA A 24 1.266 -6.249 1.969 1.00 72.20 C ATOM 0 H ALA A 24 2.743 -4.682 0.319 1.00 5.51 H new ATOM 0 HA ALA A 24 0.043 -4.511 1.522 1.00 73.03 H new ATOM 0 HB1 ALA A 24 0.802 -6.442 2.936 1.00 72.20 H new ATOM 0 HB2 ALA A 24 0.789 -6.867 1.208 1.00 72.20 H new ATOM 0 HB3 ALA A 24 2.327 -6.492 2.021 1.00 72.20 H new ATOM 362 N GLY A 25 0.773 -2.966 3.212 1.00 14.31 N ATOM 363 CA GLY A 25 1.064 -2.024 4.282 1.00 24.25 C ATOM 364 C GLY A 25 0.047 -0.900 4.210 1.00 72.24 C ATOM 365 O GLY A 25 -0.878 -0.833 5.027 1.00 45.23 O ATOM 0 H GLY A 25 -0.181 -2.879 2.863 1.00 14.31 H new ATOM 0 HA2 GLY A 25 1.014 -2.521 5.251 1.00 24.25 H new ATOM 0 HA3 GLY A 25 2.075 -1.630 4.178 1.00 24.25 H new ATOM 369 N GLY A 26 0.360 0.106 3.404 1.00 61.01 N ATOM 370 CA GLY A 26 -0.479 1.261 3.150 1.00 74.24 C ATOM 371 C GLY A 26 -0.246 1.708 1.715 1.00 13.20 C ATOM 372 O GLY A 26 0.840 1.491 1.183 1.00 75.30 O ATOM 0 H GLY A 26 1.241 0.137 2.891 1.00 61.01 H new ATOM 0 HA2 GLY A 26 -1.528 1.011 3.305 1.00 74.24 H new ATOM 0 HA3 GLY A 26 -0.238 2.067 3.844 1.00 74.24 H new HETATM 376 N MND A 27 -1.169 2.468 1.147 1.00 72.53 N HETATM 377 CA MND A 27 -1.078 3.013 -0.203 1.00 51.14 C HETATM 378 CB MND A 27 -1.419 4.505 -0.053 1.00 43.31 C HETATM 379 CG MND A 27 -1.186 5.389 -1.274 1.00 32.44 C HETATM 380 OD1 MND A 27 -0.969 4.926 -2.389 1.00 71.43 O HETATM 381 ND2 MND A 27 -1.013 6.688 -1.002 1.00 2.54 N HETATM 382 CE2 MND A 27 -1.126 7.787 -1.956 1.00 31.51 C HETATM 383 C MND A 27 -2.050 2.244 -1.092 1.00 44.44 C HETATM 384 O MND A 27 -3.252 2.376 -0.870 1.00 63.11 O HETATM 0 HE23 MND A 27 -0.399 7.650 -2.757 1.00 31.51 H new HETATM 0 HE22 MND A 27 -2.131 7.801 -2.377 1.00 31.51 H new HETATM 0 HE21 MND A 27 -0.932 8.731 -1.448 1.00 31.51 H new HETATM 0 HD2 MND A 27 -0.781 6.933 -0.039 1.00 2.54 H new HETATM 0 HB3 MND A 27 -2.468 4.587 0.231 1.00 43.31 H new HETATM 0 HB2 MND A 27 -0.833 4.906 0.774 1.00 43.31 H new HETATM 0 HA MND A 27 -0.098 2.915 -0.671 1.00 51.14 H new ATOM 393 N ILE A 28 -1.599 1.346 -1.983 1.00 71.10 N ATOM 394 CA ILE A 28 -2.509 0.581 -2.840 1.00 53.44 C ATOM 395 C ILE A 28 -2.209 -0.915 -2.696 1.00 50.23 C ATOM 396 O ILE A 28 -1.108 -1.373 -3.015 1.00 11.22 O ATOM 397 CB ILE A 28 -2.487 1.101 -4.297 1.00 52.40 C ATOM 398 CG1 ILE A 28 -2.759 2.629 -4.331 1.00 71.31 C ATOM 399 CG2 ILE A 28 -3.461 0.266 -5.157 1.00 42.52 C ATOM 400 CD1 ILE A 28 -3.304 3.190 -5.649 1.00 41.22 C ATOM 0 H ILE A 28 -0.611 1.135 -2.126 1.00 71.10 H new ATOM 0 HA ILE A 28 -3.539 0.727 -2.514 1.00 53.44 H new ATOM 0 HB ILE A 28 -1.497 0.971 -4.735 1.00 52.40 H new ATOM 0 HG12 ILE A 28 -3.467 2.869 -3.538 1.00 71.31 H new ATOM 0 HG13 ILE A 28 -1.830 3.148 -4.096 1.00 71.31 H new ATOM 0 HG21 ILE A 28 -3.446 0.632 -6.184 1.00 42.52 H new ATOM 0 HG22 ILE A 28 -3.156 -0.780 -5.140 1.00 42.52 H new ATOM 0 HG23 ILE A 28 -4.470 0.356 -4.755 1.00 42.52 H new ATOM 0 HD11 ILE A 28 -3.454 4.265 -5.552 1.00 41.22 H new ATOM 0 HD12 ILE A 28 -2.591 2.994 -6.450 1.00 41.22 H new ATOM 0 HD13 ILE A 28 -4.254 2.710 -5.883 1.00 41.22 H new HETATM 412 O HTN A 29 -5.118 -3.817 -1.098 1.00 72.12 O HETATM 413 C HTN A 29 -3.906 -3.648 -0.961 1.00 62.44 C HETATM 414 CE HTN A 29 -1.825 -7.258 -4.488 1.00 72.23 C HETATM 415 N HTN A 29 -3.204 -1.718 -2.304 1.00 43.34 N HETATM 416 CA HTN A 29 -3.049 -3.162 -2.136 1.00 70.34 C HETATM 417 CB HTN A 29 -3.357 -3.875 -3.463 1.00 55.41 C HETATM 418 OG HTN A 29 -2.573 -3.310 -4.511 1.00 71.34 O HETATM 419 CG HTN A 29 -3.058 -5.383 -3.419 1.00 11.42 C HETATM 420 OD1 HTN A 29 -3.620 -6.142 -2.639 1.00 55.11 O HETATM 421 ND2 HTN A 29 -2.220 -5.857 -4.336 1.00 40.11 N HETATM 0 HD22 HTN A 29 -1.817 -5.186 -4.990 1.00 40.11 H new HETATM 0 HOG HTN A 29 -2.980 -3.525 -5.376 1.00 71.34 H new HETATM 0 HE3 HTN A 29 -1.343 -7.602 -3.573 1.00 72.23 H new HETATM 0 HE2 HTN A 29 -2.708 -7.866 -4.683 1.00 72.23 H new HETATM 0 HE1 HTN A 29 -1.129 -7.351 -5.321 1.00 72.23 H new HETATM 0 HB3 HTN A 29 -4.424 -3.739 -3.640 1.00 55.41 H new HETATM 0 HA HTN A 29 -2.018 -3.409 -1.884 1.00 70.34 H new HETATM 0 H HTN A 29 -3.817 -1.195 -1.679 1.00 43.34 H new HETATM 430 N TBG A 30 -3.294 -3.818 0.213 1.00 73.23 N HETATM 431 CA TBG A 30 -3.941 -4.263 1.444 1.00 63.43 C HETATM 432 CB TBG A 30 -3.728 -5.798 1.671 1.00 4.54 C HETATM 433 CG1 TBG A 30 -2.260 -6.261 1.576 1.00 64.00 C HETATM 434 CG2 TBG A 30 -4.267 -6.237 3.045 1.00 10.51 C HETATM 435 CG3 TBG A 30 -4.471 -6.621 0.601 1.00 73.31 C HETATM 436 C TBG A 30 -3.435 -3.325 2.553 1.00 1.01 C HETATM 437 O TBG A 30 -2.271 -3.433 2.965 1.00 0.23 O HETATM 0 HG33 TBG A 30 -5.538 -6.405 0.652 1.00 73.31 H new HETATM 0 HG32 TBG A 30 -4.094 -6.358 -0.387 1.00 73.31 H new HETATM 0 HG31 TBG A 30 -4.307 -7.684 0.781 1.00 73.31 H new HETATM 0 HG23 TBG A 30 -3.744 -5.693 3.832 1.00 10.51 H new HETATM 0 HG22 TBG A 30 -5.334 -6.022 3.103 1.00 10.51 H new HETATM 0 HG21 TBG A 30 -4.105 -7.307 3.174 1.00 10.51 H new HETATM 0 HG13 TBG A 30 -1.869 -6.030 0.585 1.00 64.00 H new HETATM 0 HG12 TBG A 30 -1.666 -5.744 2.330 1.00 64.00 H new HETATM 0 HG11 TBG A 30 -2.206 -7.336 1.746 1.00 64.00 H new HETATM 0 HA TBG A 30 -5.028 -4.185 1.417 1.00 63.43 H new HETATM 449 N DHV A 31 -4.311 -2.449 3.068 1.00 34.01 N HETATM 450 CA DHV A 31 -3.994 -1.474 4.110 1.00 44.15 C HETATM 451 CB DHV A 31 -4.128 -2.087 5.535 1.00 61.53 C HETATM 452 CG1 DHV A 31 -5.585 -2.411 5.898 1.00 11.22 C HETATM 453 CG2 DHV A 31 -3.288 -3.340 5.792 1.00 14.02 C HETATM 454 OG3 DHV A 31 -3.621 -1.184 6.486 1.00 14.11 O HETATM 455 C DHV A 31 -4.854 -0.204 3.922 1.00 3.14 C HETATM 456 O DHV A 31 -5.998 -0.257 3.454 1.00 22.34 O HETATM 0 HOG3 DHV A 31 -2.714 -0.914 6.230 1.00 14.11 H new HETATM 0 HG23 DHV A 31 -3.578 -4.123 5.091 1.00 14.02 H new HETATM 0 HG22 DHV A 31 -2.232 -3.105 5.656 1.00 14.02 H new HETATM 0 HG21 DHV A 31 -3.454 -3.686 6.812 1.00 14.02 H new HETATM 0 HG13 DHV A 31 -6.179 -1.498 5.867 1.00 11.22 H new HETATM 0 HG12 DHV A 31 -5.987 -3.129 5.184 1.00 11.22 H new HETATM 0 HG11 DHV A 31 -5.624 -2.836 6.901 1.00 11.22 H new HETATM 0 HA DHV A 31 -2.948 -1.183 4.012 1.00 44.15 H new ATOM 466 N GLY A 32 -4.364 0.934 4.426 1.00 32.55 N ATOM 467 CA GLY A 32 -5.040 2.218 4.352 1.00 54.32 C ATOM 468 C GLY A 32 -4.728 2.865 3.018 1.00 42.32 C ATOM 469 O GLY A 32 -3.562 3.172 2.736 1.00 11.03 O ATOM 0 H GLY A 32 -3.465 0.981 4.906 1.00 32.55 H new ATOM 0 HA2 GLY A 32 -6.116 2.084 4.462 1.00 54.32 H new ATOM 0 HA3 GLY A 32 -4.714 2.863 5.168 1.00 54.32 H new HETATM 473 N MND A 33 -5.769 3.055 2.211 1.00 3.34 N HETATM 474 CA MND A 33 -5.691 3.645 0.893 1.00 73.10 C HETATM 475 CB MND A 33 -6.088 5.113 0.936 1.00 52.52 C HETATM 476 CG MND A 33 -5.714 5.791 -0.378 1.00 64.00 C HETATM 477 OD1 MND A 33 -4.576 5.680 -0.820 1.00 24.12 O HETATM 478 ND2 MND A 33 -6.559 6.705 -0.863 1.00 64.45 N HETATM 479 CE2 MND A 33 -6.211 7.610 -1.949 1.00 72.30 C HETATM 480 C MND A 33 -6.595 2.894 -0.073 1.00 2.42 C HETATM 481 O MND A 33 -7.770 2.646 0.211 1.00 35.14 O HETATM 0 HE23 MND A 33 -5.355 8.217 -1.656 1.00 72.30 H new HETATM 0 HE22 MND A 33 -5.959 7.032 -2.838 1.00 72.30 H new HETATM 0 HE21 MND A 33 -7.059 8.259 -2.167 1.00 72.30 H new HETATM 0 HD2 MND A 33 -7.491 6.772 -0.454 1.00 64.45 H new HETATM 0 HB3 MND A 33 -7.160 5.204 1.110 1.00 52.52 H new HETATM 0 HB2 MND A 33 -5.587 5.610 1.767 1.00 52.52 H new HETATM 0 HA MND A 33 -4.660 3.573 0.547 1.00 73.10 H new ATOM 490 N ILE A 34 -6.066 2.516 -1.223 1.00 40.50 N ATOM 491 CA ILE A 34 -6.815 1.806 -2.241 1.00 63.33 C ATOM 492 C ILE A 34 -6.554 0.307 -2.089 1.00 72.11 C ATOM 493 O ILE A 34 -5.498 -0.110 -1.607 1.00 44.30 O ATOM 494 CB ILE A 34 -6.413 2.367 -3.625 1.00 13.34 C ATOM 495 CG1 ILE A 34 -6.446 3.914 -3.701 1.00 14.10 C ATOM 496 CG2 ILE A 34 -7.228 1.778 -4.785 1.00 12.22 C ATOM 497 CD1 ILE A 34 -7.828 4.505 -3.411 1.00 61.32 C ATOM 0 H ILE A 34 -5.095 2.696 -1.478 1.00 40.50 H new ATOM 0 HA ILE A 34 -7.890 1.951 -2.135 1.00 63.33 H new ATOM 0 HB ILE A 34 -5.378 2.046 -3.740 1.00 13.34 H new ATOM 0 HG12 ILE A 34 -5.728 4.321 -2.989 1.00 14.10 H new ATOM 0 HG13 ILE A 34 -6.125 4.229 -4.694 1.00 14.10 H new ATOM 0 HG21 ILE A 34 -6.893 2.216 -5.725 1.00 12.22 H new ATOM 0 HG22 ILE A 34 -7.086 0.698 -4.818 1.00 12.22 H new ATOM 0 HG23 ILE A 34 -8.285 2.001 -4.637 1.00 12.22 H new ATOM 0 HD11 ILE A 34 -7.781 5.592 -3.481 1.00 61.32 H new ATOM 0 HD12 ILE A 34 -8.546 4.125 -4.138 1.00 61.32 H new ATOM 0 HD13 ILE A 34 -8.143 4.219 -2.407 1.00 61.32 H new HETATM 509 N MND A 35 -7.465 -0.509 -2.604 1.00 51.31 N HETATM 510 CA MND A 35 -7.370 -1.964 -2.583 1.00 50.21 C HETATM 511 CB MND A 35 -7.616 -2.460 -4.005 1.00 44.04 C HETATM 512 CG MND A 35 -7.674 -3.979 -4.067 1.00 12.55 C HETATM 513 OD1 MND A 35 -6.657 -4.644 -4.263 1.00 34.34 O HETATM 514 ND2 MND A 35 -8.873 -4.552 -3.965 1.00 31.12 N HETATM 515 CE2 MND A 35 -9.045 -5.993 -3.891 1.00 71.10 C HETATM 516 C MND A 35 -8.364 -2.486 -1.552 1.00 75.12 C HETATM 517 O MND A 35 -9.560 -2.251 -1.722 1.00 33.10 O HETATM 0 HE23 MND A 35 -8.636 -6.455 -4.790 1.00 71.10 H new HETATM 0 HE22 MND A 35 -8.522 -6.377 -3.015 1.00 71.10 H new HETATM 0 HE21 MND A 35 -10.106 -6.229 -3.813 1.00 71.10 H new HETATM 0 HD2 MND A 35 -9.701 -3.957 -3.938 1.00 31.12 H new HETATM 0 HB3 MND A 35 -8.552 -2.044 -4.379 1.00 44.04 H new HETATM 0 HB2 MND A 35 -6.822 -2.099 -4.659 1.00 44.04 H new HETATM 0 HA MND A 35 -6.389 -2.333 -2.282 1.00 50.21 H new ATOM 526 N VAL A 36 -7.900 -3.116 -0.467 1.00 44.34 N ATOM 527 CA VAL A 36 -8.758 -3.610 0.615 1.00 52.43 C ATOM 528 C VAL A 36 -8.369 -2.864 1.898 1.00 54.11 C ATOM 529 O VAL A 36 -7.183 -2.777 2.227 1.00 1.23 O ATOM 530 CB VAL A 36 -8.807 -5.154 0.759 1.00 51.24 C ATOM 531 CG1 VAL A 36 -8.540 -5.880 -0.561 1.00 0.24 C ATOM 532 CG2 VAL A 36 -7.899 -5.733 1.849 1.00 11.15 C ATOM 0 H VAL A 36 -6.908 -3.299 -0.314 1.00 44.34 H new ATOM 0 HA VAL A 36 -9.796 -3.389 0.369 1.00 52.43 H new ATOM 0 HB VAL A 36 -9.834 -5.338 1.073 1.00 51.24 H new ATOM 0 HG11 VAL A 36 -8.587 -6.957 -0.400 1.00 0.24 H new ATOM 0 HG12 VAL A 36 -9.292 -5.590 -1.294 1.00 0.24 H new ATOM 0 HG13 VAL A 36 -7.550 -5.611 -0.930 1.00 0.24 H new ATOM 0 HG21 VAL A 36 -8.004 -6.818 1.872 1.00 11.15 H new ATOM 0 HG22 VAL A 36 -6.862 -5.473 1.635 1.00 11.15 H new ATOM 0 HG23 VAL A 36 -8.184 -5.321 2.817 1.00 11.15 H new HETATM 542 O HTN A 37 -11.138 -0.436 3.301 1.00 61.41 O HETATM 543 C HTN A 37 -10.012 -0.383 3.811 1.00 21.30 C HETATM 544 CE HTN A 37 -8.121 -2.007 8.602 1.00 24.10 C HETATM 545 N HTN A 37 -9.364 -2.409 2.663 1.00 53.41 N HETATM 546 CA HTN A 37 -9.184 -1.662 3.911 1.00 11.45 C HETATM 547 CB HTN A 37 -9.663 -2.484 5.122 1.00 1.55 C HETATM 548 OG HTN A 37 -9.072 -3.777 5.135 1.00 41.15 O HETATM 549 CG HTN A 37 -9.345 -1.787 6.451 1.00 5.51 C HETATM 550 OD1 HTN A 37 -9.810 -0.691 6.758 1.00 44.23 O HETATM 551 ND2 HTN A 37 -8.597 -2.468 7.300 1.00 62.41 N HETATM 0 HD22 HTN A 37 -8.324 -3.410 7.019 1.00 62.41 H new HETATM 0 HOG HTN A 37 -9.606 -4.375 5.698 1.00 41.15 H new HETATM 0 HE3 HTN A 37 -7.507 -1.116 8.470 1.00 24.10 H new HETATM 0 HE2 HTN A 37 -8.974 -1.770 9.238 1.00 24.10 H new HETATM 0 HE1 HTN A 37 -7.526 -2.791 9.070 1.00 24.10 H new HETATM 0 HB3 HTN A 37 -10.744 -2.575 5.019 1.00 1.55 H new HETATM 0 HA HTN A 37 -8.126 -1.439 4.053 1.00 11.45 H new ATOM 560 N ALA A 38 -9.519 0.739 4.335 1.00 22.44 N ATOM 561 CA ALA A 38 -10.212 2.013 4.315 1.00 72.01 C ATOM 562 C ALA A 38 -9.619 2.896 3.235 1.00 35.23 C ATOM 563 O ALA A 38 -8.407 3.100 3.204 1.00 51.40 O ATOM 564 CB ALA A 38 -10.095 2.698 5.680 1.00 1.53 C ATOM 0 H ALA A 38 -8.608 0.781 4.793 1.00 22.44 H new ATOM 0 HA ALA A 38 -11.267 1.844 4.100 1.00 72.01 H new ATOM 0 HB1 ALA A 38 -10.619 3.654 5.654 1.00 1.53 H new ATOM 0 HB2 ALA A 38 -10.539 2.062 6.446 1.00 1.53 H new ATOM 0 HB3 ALA A 38 -9.044 2.867 5.913 1.00 1.53 H new HETATM 570 N MND A 39 -10.499 3.517 2.459 1.00 1.42 N HETATM 571 CA MND A 39 -10.171 4.423 1.377 1.00 21.20 C HETATM 572 CB MND A 39 -10.279 5.866 1.901 1.00 3.24 C HETATM 573 CG MND A 39 -9.599 6.876 0.983 1.00 32.11 C HETATM 574 OD1 MND A 39 -9.449 6.650 -0.214 1.00 1.25 O HETATM 575 ND2 MND A 39 -9.208 8.041 1.518 1.00 65.22 N HETATM 576 CE2 MND A 39 -8.587 9.126 0.765 1.00 61.44 C HETATM 577 C MND A 39 -11.111 4.078 0.220 1.00 33.51 C HETATM 578 O MND A 39 -12.289 4.456 0.255 1.00 13.52 O HETATM 0 HE23 MND A 39 -7.661 8.771 0.312 1.00 61.44 H new HETATM 0 HE22 MND A 39 -9.268 9.462 -0.017 1.00 61.44 H new HETATM 0 HE21 MND A 39 -8.368 9.956 1.437 1.00 61.44 H new HETATM 0 HD2 MND A 39 -9.354 8.178 2.518 1.00 65.22 H new HETATM 0 HB3 MND A 39 -11.331 6.131 2.011 1.00 3.24 H new HETATM 0 HB2 MND A 39 -9.831 5.923 2.893 1.00 3.24 H new HETATM 0 HA MND A 39 -9.151 4.326 1.006 1.00 21.20 H new ATOM 587 N VAL A 40 -10.645 3.322 -0.783 1.00 33.21 N ATOM 588 CA VAL A 40 -11.508 2.931 -1.911 1.00 53.33 C ATOM 589 C VAL A 40 -11.169 1.530 -2.424 1.00 12.02 C ATOM 590 O VAL A 40 -10.009 1.232 -2.722 1.00 15.15 O ATOM 591 CB VAL A 40 -11.479 3.944 -3.085 1.00 52.22 C ATOM 592 CG1 VAL A 40 -12.488 3.604 -4.199 1.00 31.51 C ATOM 593 CG2 VAL A 40 -11.729 5.402 -2.681 1.00 24.12 C ATOM 0 H VAL A 40 -9.689 2.972 -0.839 1.00 33.21 H new ATOM 0 HA VAL A 40 -12.522 2.927 -1.510 1.00 53.33 H new ATOM 0 HB VAL A 40 -10.456 3.850 -3.449 1.00 52.22 H new ATOM 0 HG11 VAL A 40 -12.420 4.349 -4.992 1.00 31.51 H new ATOM 0 HG12 VAL A 40 -12.262 2.619 -4.607 1.00 31.51 H new ATOM 0 HG13 VAL A 40 -13.497 3.603 -3.788 1.00 31.51 H new ATOM 0 HG21 VAL A 40 -11.690 6.037 -3.566 1.00 24.12 H new ATOM 0 HG22 VAL A 40 -12.711 5.487 -2.216 1.00 24.12 H new ATOM 0 HG23 VAL A 40 -10.964 5.720 -1.973 1.00 24.12 H new HETATM 603 N DSN A 41 -12.205 0.717 -2.649 1.00 35.04 N HETATM 604 CA DSN A 41 -12.078 -0.631 -3.172 1.00 64.23 C HETATM 605 C DSN A 41 -12.949 -1.617 -2.395 1.00 3.31 C HETATM 606 O DSN A 41 -14.174 -1.617 -2.561 1.00 3.23 O HETATM 607 CB DSN A 41 -12.456 -0.604 -4.665 1.00 51.24 C HETATM 608 OG DSN A 41 -12.483 -1.890 -5.260 1.00 32.40 O HETATM 0 HG DSN A 41 -12.730 -1.808 -6.205 1.00 32.40 H new HETATM 0 HB3 DSN A 41 -13.436 -0.139 -4.776 1.00 51.24 H new HETATM 0 HB2 DSN A 41 -11.743 0.022 -5.202 1.00 51.24 H new HETATM 0 HA DSN A 41 -11.050 -0.974 -3.058 1.00 64.23 H new HETATM 0 H DSN A 41 -12.821 0.901 -1.857 1.00 35.04 H new ATOM 614 N VAL A 42 -12.360 -2.394 -1.490 1.00 3.42 N ATOM 615 CA VAL A 42 -13.038 -3.414 -0.704 1.00 33.51 C ATOM 616 C VAL A 42 -12.910 -3.126 0.794 1.00 73.34 C ATOM 617 O VAL A 42 -11.872 -3.393 1.409 1.00 33.41 O ATOM 618 CB VAL A 42 -12.472 -4.796 -1.110 1.00 12.32 C ATOM 619 CG1 VAL A 42 -13.197 -5.943 -0.397 1.00 12.33 C ATOM 620 CG2 VAL A 42 -12.563 -5.049 -2.627 1.00 44.30 C ATOM 0 H VAL A 42 -11.364 -2.327 -1.279 1.00 3.42 H new ATOM 0 HA VAL A 42 -14.108 -3.409 -0.910 1.00 33.51 H new ATOM 0 HB VAL A 42 -11.424 -4.773 -0.810 1.00 12.32 H new ATOM 0 HG11 VAL A 42 -12.769 -6.895 -0.711 1.00 12.33 H new ATOM 0 HG12 VAL A 42 -13.083 -5.831 0.681 1.00 12.33 H new ATOM 0 HG13 VAL A 42 -14.256 -5.920 -0.654 1.00 12.33 H new ATOM 0 HG21 VAL A 42 -12.152 -6.032 -2.857 1.00 44.30 H new ATOM 0 HG22 VAL A 42 -13.606 -5.009 -2.941 1.00 44.30 H new ATOM 0 HG23 VAL A 42 -11.995 -4.285 -3.158 1.00 44.30 H new HETATM 630 N DSG A 43 -13.983 -2.637 1.420 1.00 24.43 N HETATM 631 CA DSG A 43 -13.962 -2.349 2.846 1.00 11.33 C HETATM 632 C DSG A 43 -14.754 -1.104 3.234 1.00 51.41 C HETATM 633 O DSG A 43 -15.988 -1.136 3.247 1.00 52.11 O HETATM 634 CB DSG A 43 -14.473 -3.574 3.610 1.00 52.41 C HETATM 635 CG DSG A 43 -13.955 -3.529 5.031 1.00 71.31 C HETATM 636 OD1 DSG A 43 -12.851 -4.001 5.273 1.00 0.13 O HETATM 637 ND2 DSG A 43 -14.638 -2.864 5.942 1.00 73.32 N HETATM 0 HD22 DSG A 43 -14.301 -2.825 6.904 1.00 73.32 H new HETATM 0 HD21 DSG A 43 -15.503 -2.389 5.685 1.00 73.32 H new HETATM 0 HB3 DSG A 43 -15.563 -3.589 3.608 1.00 52.41 H new HETATM 0 HB2 DSG A 43 -14.141 -4.488 3.118 1.00 52.41 H new HETATM 0 HA DSG A 43 -12.929 -2.132 3.116 1.00 11.33 H new HETATM 0 H DSG A 43 -14.497 -2.027 0.784 1.00 24.43 H new HETATM 644 N M2S A 44 -14.054 -0.020 3.577 1.00 75.42 N HETATM 645 CA M2S A 44 -14.642 1.244 4.009 1.00 73.25 C HETATM 646 CB M2S A 44 -14.369 1.481 5.542 1.00 13.22 C HETATM 647 CG1 M2S A 44 -13.238 0.579 6.112 1.00 64.04 C HETATM 648 CG2 M2S A 44 -13.929 2.920 5.904 1.00 64.11 C HETATM 649 CG M2S A 44 -15.627 1.094 6.367 1.00 2.11 C HETATM 650 SD M2S A 44 -17.053 2.224 6.492 1.00 25.04 S HETATM 651 OE M2S A 44 -18.054 1.201 7.626 1.00 12.34 O HETATM 652 CE M2S A 44 -17.978 1.898 4.977 1.00 32.30 C HETATM 653 C M2S A 44 -14.232 2.377 3.053 1.00 11.04 C HETATM 654 O M2S A 44 -13.151 2.357 2.461 1.00 23.23 O HETATM 0 HG23 M2S A 44 -13.005 3.161 5.378 1.00 64.11 H new HETATM 0 HG22 M2S A 44 -14.708 3.623 5.610 1.00 64.11 H new HETATM 0 HG21 M2S A 44 -13.764 2.990 6.979 1.00 64.11 H new HETATM 0 HG13 M2S A 44 -13.510 -0.469 5.985 1.00 64.04 H new HETATM 0 HG12 M2S A 44 -12.309 0.780 5.579 1.00 64.04 H new HETATM 0 HG11 M2S A 44 -13.101 0.793 7.172 1.00 64.04 H new HETATM 0 HG3 M2S A 44 -15.999 0.154 5.959 1.00 2.11 H new HETATM 0 HG2 M2S A 44 -15.291 0.890 7.384 1.00 2.11 H new HETATM 0 HE3 M2S A 44 -19.029 2.140 5.133 1.00 32.30 H new HETATM 0 HE2 M2S A 44 -17.581 2.512 4.169 1.00 32.30 H new HETATM 0 HE1 M2S A 44 -17.883 0.845 4.712 1.00 32.30 H new HETATM 0 HA M2S A 44 -15.729 1.217 3.937 1.00 73.25 H new HETATM 668 N DSG A 45 -15.087 3.398 2.980 1.00 31.41 N HETATM 669 CA DSG A 45 -15.006 4.607 2.174 1.00 34.10 C HETATM 670 C DSG A 45 -15.942 4.422 0.982 1.00 5.10 C HETATM 671 O DSG A 45 -17.166 4.411 1.161 1.00 54.35 O HETATM 672 CB DSG A 45 -15.401 5.846 2.999 1.00 30.23 C HETATM 673 CG DSG A 45 -16.723 5.699 3.761 1.00 64.50 C HETATM 674 OD1 DSG A 45 -16.820 4.870 4.668 1.00 0.32 O HETATM 675 ND2 DSG A 45 -17.692 6.566 3.540 1.00 64.42 N HETATM 0 HD22 DSG A 45 -18.577 6.480 4.040 1.00 64.42 H new HETATM 0 HD21 DSG A 45 -17.556 7.322 2.869 1.00 64.42 H new HETATM 0 HB3 DSG A 45 -14.606 6.062 3.712 1.00 30.23 H new HETATM 0 HB2 DSG A 45 -15.473 6.705 2.332 1.00 30.23 H new HETATM 0 HA DSG A 45 -13.984 4.770 1.833 1.00 34.10 H new ATOM 682 N GLN A 46 -15.390 4.193 -0.213 1.00 70.12 N ATOM 683 CA GLN A 46 -16.189 3.982 -1.426 1.00 15.24 C ATOM 684 C GLN A 46 -15.836 2.614 -2.018 1.00 72.14 C ATOM 685 O GLN A 46 -14.706 2.149 -1.888 1.00 20.34 O ATOM 686 CB GLN A 46 -15.972 5.152 -2.406 1.00 1.33 C ATOM 687 CG GLN A 46 -16.924 5.108 -3.616 1.00 31.21 C ATOM 688 CD GLN A 46 -16.740 6.269 -4.596 1.00 63.03 C ATOM 689 OE1 GLN A 46 -16.713 6.060 -5.807 1.00 35.03 O ATOM 690 NE2 GLN A 46 -16.703 7.516 -4.151 1.00 61.22 N ATOM 0 H GLN A 46 -14.383 4.149 -0.368 1.00 70.12 H new ATOM 0 HA GLN A 46 -17.255 3.971 -1.198 1.00 15.24 H new ATOM 0 HB2 GLN A 46 -16.111 6.094 -1.875 1.00 1.33 H new ATOM 0 HB3 GLN A 46 -14.941 5.135 -2.761 1.00 1.33 H new ATOM 0 HG2 GLN A 46 -16.774 4.169 -4.149 1.00 31.21 H new ATOM 0 HG3 GLN A 46 -17.953 5.110 -3.256 1.00 31.21 H new ATOM 0 HE21 GLN A 46 -16.725 7.700 -3.148 1.00 61.22 H new ATOM 0 HE22 GLN A 46 -16.653 8.292 -4.811 1.00 61.22 H new HETATM 699 N 2TL A 47 -16.799 1.941 -2.639 1.00 32.34 N HETATM 700 CA 2TL A 47 -16.621 0.637 -3.263 1.00 21.42 C HETATM 701 CB 2TL A 47 -16.795 0.852 -4.779 1.00 65.33 C HETATM 702 OG1 2TL A 47 -18.031 1.481 -5.075 1.00 61.52 O HETATM 703 CG2 2TL A 47 -16.617 -0.410 -5.621 1.00 54.50 C HETATM 704 C 2TL A 47 -17.548 -0.389 -2.586 1.00 22.14 C HETATM 705 O 2TL A 47 -18.667 -0.044 -2.187 1.00 42.34 O HETATM 0 HG23 2TL A 47 -15.614 -0.809 -5.470 1.00 54.50 H new HETATM 0 HG22 2TL A 47 -17.353 -1.155 -5.320 1.00 54.50 H new HETATM 0 HG21 2TL A 47 -16.756 -0.167 -6.674 1.00 54.50 H new HETATM 0 HG1 2TL A 47 -18.111 1.605 -6.044 1.00 61.52 H new HETATM 0 HB 2TL A 47 -15.979 1.516 -5.064 1.00 65.33 H new HETATM 0 HA 2TL A 47 -15.631 0.201 -3.126 1.00 21.42 H new ATOM 713 N THR A 48 -17.110 -1.646 -2.469 1.00 24.43 N ATOM 714 CA THR A 48 -17.854 -2.739 -1.843 1.00 72.13 C ATOM 715 C THR A 48 -17.423 -2.909 -0.378 1.00 1.41 C ATOM 716 O THR A 48 -16.387 -3.544 -0.122 1.00 44.14 O ATOM 717 CB THR A 48 -17.664 -4.023 -2.666 1.00 61.41 C ATOM 718 OG1 THR A 48 -16.286 -4.243 -2.930 1.00 0.24 O ATOM 719 CG2 THR A 48 -18.403 -3.935 -4.005 1.00 23.14 C ATOM 720 OXT THR A 48 -18.114 -2.393 0.492 1.00 54.30 O ATOM 0 H THR A 48 -16.198 -1.939 -2.819 1.00 24.43 H new ATOM 0 HA THR A 48 -18.919 -2.507 -1.831 1.00 72.13 H new ATOM 0 HB THR A 48 -18.071 -4.847 -2.080 1.00 61.41 H new ATOM 0 HG1 THR A 48 -15.769 -4.099 -2.110 1.00 0.24 H new ATOM 0 HG21 THR A 48 -18.251 -4.857 -4.566 1.00 23.14 H new ATOM 0 HG22 THR A 48 -19.468 -3.792 -3.824 1.00 23.14 H new ATOM 0 HG23 THR A 48 -18.016 -3.093 -4.579 1.00 23.14 H new TER 728 THR A 48