USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, 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 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 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 27 MND H : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 30 TBG H : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 31 DHV H2 : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 31 DHV H : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 33 MND H2 : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 33 MND H : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 35 MND H2 : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 35 MND H : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 37 HTN H2 : A 37 HTN N : A 36 VAL C :(H bumps) USER MOD NoAdj-H: A 39 MND H2 : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 39 MND H : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 41 DSN H2 : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 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 -1:sc= 1 USER MOD Set 1.2: A 29 HTN OG : rot 52:sc= 1.06 USER MOD Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.0152) USER MOD Single : A 16 HVA OG3 : rot 180:sc= -0.124 USER MOD Single : A 31 DHV OG3 : rot -69:sc= 1.23 USER MOD Single : A 37 HTN OG : rot 180:sc= 0 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 47 2TL OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.707 3.713 4.394 1.00 21.42 C HETATM 2 O1 MHE A 0 18.687 4.445 4.223 1.00 24.21 O HETATM 3 C2 MHE A 0 16.565 4.013 5.192 1.00 15.33 C HETATM 4 O2 MHE A 0 15.578 4.603 4.732 1.00 2.32 O HETATM 5 C3 MHE A 0 16.472 3.268 6.528 1.00 2.12 C HETATM 6 C4 MHE A 0 16.148 4.201 7.707 1.00 25.04 C HETATM 7 C5 MHE A 0 17.354 4.911 8.364 1.00 55.44 C HETATM 8 C6 MHE A 0 18.185 3.921 9.190 1.00 33.43 C HETATM 9 C7 MHE A 0 16.793 5.967 9.320 1.00 51.41 C HETATM 10 C8 MHE A 0 18.272 5.626 7.362 1.00 0.02 C HETATM 0 H8B MHE A 0 18.671 4.901 6.652 1.00 0.02 H new HETATM 0 H8A MHE A 0 17.703 6.385 6.825 1.00 0.02 H new HETATM 0 H8 MHE A 0 19.095 6.100 7.897 1.00 0.02 H new HETATM 0 H7B MHE A 0 16.188 6.680 8.760 1.00 51.41 H new HETATM 0 H7A MHE A 0 16.176 5.482 10.076 1.00 51.41 H new HETATM 0 H7 MHE A 0 17.616 6.492 9.805 1.00 51.41 H new HETATM 0 H6B MHE A 0 17.563 3.489 9.973 1.00 33.43 H new HETATM 0 H6A MHE A 0 18.556 3.127 8.541 1.00 33.43 H new HETATM 0 H6 MHE A 0 19.028 4.443 9.643 1.00 33.43 H new HETATM 0 H4A MHE A 0 15.449 4.962 7.360 1.00 25.04 H new HETATM 0 H4 MHE A 0 15.633 3.620 8.472 1.00 25.04 H new HETATM 0 H3A MHE A 0 15.703 2.498 6.457 1.00 2.12 H new HETATM 0 H3 MHE A 0 17.416 2.759 6.722 1.00 2.12 H new ATOM 24 N GLY A 1 17.467 2.556 3.768 1.00 70.25 N ATOM 25 CA GLY A 1 18.252 2.116 2.620 1.00 73.33 C ATOM 26 C GLY A 1 17.630 2.643 1.336 1.00 41.33 C ATOM 27 O GLY A 1 16.479 3.077 1.361 1.00 44.13 O ATOM 0 H3 GLY A 1 17.960 2.295 4.646 1.00 70.25 H new ATOM 0 HA2 GLY A 1 19.278 2.473 2.711 1.00 73.33 H new ATOM 0 HA3 GLY A 1 18.295 1.027 2.593 1.00 73.33 H new HETATM 31 N I2M A 2 18.339 2.525 0.216 1.00 44.44 N HETATM 32 CA I2M A 2 17.900 2.978 -1.101 1.00 41.15 C HETATM 33 CB I2M A 2 18.656 4.290 -1.525 1.00 44.03 C HETATM 34 CG3 I2M A 2 20.076 4.010 -2.069 1.00 55.10 C HETATM 35 CG2 I2M A 2 17.890 4.970 -2.677 1.00 31.10 C HETATM 36 CG1 I2M A 2 18.909 5.323 -0.384 1.00 73.00 C HETATM 37 CD1 I2M A 2 17.705 6.021 0.262 1.00 44.44 C HETATM 38 C I2M A 2 18.086 1.796 -2.076 1.00 3.15 C HETATM 39 O I2M A 2 19.126 1.132 -2.042 1.00 24.22 O HETATM 0 HG33 I2M A 2 20.670 3.516 -1.300 1.00 55.10 H new HETATM 0 HG32 I2M A 2 20.009 3.365 -2.945 1.00 55.10 H new HETATM 0 HG31 I2M A 2 20.551 4.951 -2.346 1.00 55.10 H new HETATM 0 HG23 I2M A 2 17.834 4.291 -3.528 1.00 31.10 H new HETATM 0 HG22 I2M A 2 16.882 5.221 -2.346 1.00 31.10 H new HETATM 0 HG21 I2M A 2 18.412 5.880 -2.973 1.00 31.10 H new HETATM 0 HG13 I2M A 2 19.458 4.813 0.407 1.00 73.00 H new HETATM 0 HG12 I2M A 2 19.566 6.097 -0.780 1.00 73.00 H new HETATM 0 HD13 I2M A 2 17.157 6.579 -0.497 1.00 44.44 H new HETATM 0 HD12 I2M A 2 17.048 5.274 0.708 1.00 44.44 H new HETATM 0 HD11 I2M A 2 18.053 6.706 1.035 1.00 44.44 H new HETATM 0 HA I2M A 2 16.847 3.260 -1.102 1.00 41.15 H new ATOM 53 N GLY A 3 17.145 1.559 -2.994 1.00 3.23 N ATOM 54 CA GLY A 3 17.249 0.481 -3.974 1.00 43.53 C ATOM 55 C GLY A 3 16.446 -0.751 -3.585 1.00 30.44 C ATOM 56 O GLY A 3 15.385 -0.659 -2.974 1.00 62.21 O ATOM 0 H GLY A 3 16.291 2.110 -3.077 1.00 3.23 H new ATOM 0 HA2 GLY A 3 16.904 0.843 -4.943 1.00 43.53 H new ATOM 0 HA3 GLY A 3 18.296 0.204 -4.092 1.00 43.53 H new HETATM 60 N TBG A 4 16.889 -1.927 -4.008 1.00 20.01 N HETATM 61 CA TBG A 4 16.190 -3.167 -3.701 1.00 15.02 C HETATM 62 CB TBG A 4 16.429 -4.179 -4.860 1.00 52.45 C HETATM 63 CG1 TBG A 4 15.475 -5.376 -4.739 1.00 4.11 C HETATM 64 CG2 TBG A 4 16.114 -3.525 -6.225 1.00 34.04 C HETATM 65 CG3 TBG A 4 17.882 -4.680 -4.918 1.00 71.22 C HETATM 66 C TBG A 4 16.656 -3.630 -2.306 1.00 62.50 C HETATM 67 O TBG A 4 17.793 -3.349 -1.907 1.00 43.24 O HETATM 0 HG33 TBG A 4 18.553 -3.834 -5.069 1.00 71.22 H new HETATM 0 HG32 TBG A 4 18.133 -5.179 -3.982 1.00 71.22 H new HETATM 0 HG31 TBG A 4 17.992 -5.383 -5.744 1.00 71.22 H new HETATM 0 HG23 TBG A 4 15.072 -3.206 -6.244 1.00 34.04 H new HETATM 0 HG22 TBG A 4 16.761 -2.660 -6.372 1.00 34.04 H new HETATM 0 HG21 TBG A 4 16.287 -4.247 -7.023 1.00 34.04 H new HETATM 0 HG13 TBG A 4 15.645 -5.882 -3.789 1.00 4.11 H new HETATM 0 HG12 TBG A 4 14.444 -5.025 -4.784 1.00 4.11 H new HETATM 0 HG11 TBG A 4 15.658 -6.071 -5.558 1.00 4.11 H new HETATM 0 HA TBG A 4 15.108 -3.053 -3.643 1.00 15.02 H new HETATM 0 H TBG A 4 17.422 -1.843 -4.874 1.00 20.01 H new HETATM 79 N TDD A 5 15.789 -4.301 -1.548 1.00 52.42 N HETATM 80 CA TDD A 5 16.066 -4.830 -0.218 1.00 12.43 C HETATM 81 CB TDD A 5 16.085 -6.385 -0.274 1.00 32.31 C HETATM 82 CG1 TDD A 5 14.809 -7.011 -0.873 1.00 42.11 C HETATM 83 CG2 TDD A 5 17.273 -6.862 -1.139 1.00 72.24 C HETATM 84 CG3 TDD A 5 16.281 -6.971 1.130 1.00 1.34 C HETATM 85 C TDD A 5 15.085 -4.202 0.788 1.00 33.22 C HETATM 86 O TDD A 5 13.867 -4.371 0.686 1.00 63.44 O HETATM 0 HG33 TDD A 5 17.227 -6.620 1.542 1.00 1.34 H new HETATM 0 HG32 TDD A 5 15.463 -6.650 1.776 1.00 1.34 H new HETATM 0 HG31 TDD A 5 16.292 -8.059 1.072 1.00 1.34 H new HETATM 0 HG23 TDD A 5 17.170 -6.466 -2.149 1.00 72.24 H new HETATM 0 HG22 TDD A 5 18.206 -6.506 -0.703 1.00 72.24 H new HETATM 0 HG21 TDD A 5 17.282 -7.951 -1.175 1.00 72.24 H new HETATM 0 HG13 TDD A 5 13.946 -6.723 -0.272 1.00 42.11 H new HETATM 0 HG12 TDD A 5 14.675 -6.656 -1.895 1.00 42.11 H new HETATM 0 HG11 TDD A 5 14.903 -8.097 -0.876 1.00 42.11 H new HETATM 0 HA TDD A 5 17.057 -4.552 0.140 1.00 12.43 H new HETATM 98 N TBG A 6 15.623 -3.464 1.762 1.00 63.13 N HETATM 99 CA TBG A 6 14.848 -2.790 2.791 1.00 73.01 C HETATM 100 CB TBG A 6 14.981 -3.489 4.171 1.00 71.10 C HETATM 101 CG1 TBG A 6 14.472 -4.940 4.078 1.00 55.23 C HETATM 102 CG2 TBG A 6 16.430 -3.550 4.680 1.00 12.21 C HETATM 103 CG3 TBG A 6 14.120 -2.775 5.230 1.00 62.21 C HETATM 104 C TBG A 6 15.223 -1.306 2.745 1.00 60.52 C HETATM 105 O TBG A 6 16.405 -0.948 2.795 1.00 15.05 O HETATM 0 HG33 TBG A 6 14.447 -1.740 5.327 1.00 62.21 H new HETATM 0 HG32 TBG A 6 13.074 -2.798 4.924 1.00 62.21 H new HETATM 0 HG31 TBG A 6 14.228 -3.282 6.189 1.00 62.21 H new HETATM 0 HG23 TBG A 6 17.042 -4.105 3.969 1.00 12.21 H new HETATM 0 HG22 TBG A 6 16.822 -2.538 4.784 1.00 12.21 H new HETATM 0 HG21 TBG A 6 16.455 -4.050 5.648 1.00 12.21 H new HETATM 0 HG13 TBG A 6 13.425 -4.940 3.776 1.00 55.23 H new HETATM 0 HG12 TBG A 6 15.062 -5.486 3.342 1.00 55.23 H new HETATM 0 HG11 TBG A 6 14.569 -5.423 5.050 1.00 55.23 H new HETATM 0 HA TBG A 6 13.776 -2.859 2.604 1.00 73.01 H new HETATM 117 N DAL A 7 14.211 -0.446 2.674 1.00 1.41 N HETATM 118 CA DAL A 7 14.342 0.996 2.603 1.00 10.20 C HETATM 119 CB DAL A 7 14.003 1.626 3.954 1.00 54.12 C HETATM 120 C DAL A 7 13.416 1.498 1.501 1.00 22.14 C HETATM 121 O DAL A 7 12.333 0.939 1.310 1.00 23.32 O HETATM 0 HB3 DAL A 7 12.978 1.375 4.226 1.00 54.12 H new HETATM 0 HB2 DAL A 7 14.684 1.244 4.715 1.00 54.12 H new HETATM 0 HB1 DAL A 7 14.106 2.709 3.886 1.00 54.12 H new HETATM 0 HA DAL A 7 15.368 1.279 2.369 1.00 10.20 H new HETATM 127 N TBG A 8 13.786 2.598 0.848 1.00 72.45 N HETATM 128 CA TBG A 8 12.997 3.162 -0.231 1.00 21.42 C HETATM 129 CB TBG A 8 13.131 4.710 -0.317 1.00 20.52 C HETATM 130 CG1 TBG A 8 12.007 5.278 -1.202 1.00 44.13 C HETATM 131 CG2 TBG A 8 12.993 5.340 1.084 1.00 32.15 C HETATM 132 CG3 TBG A 8 14.467 5.184 -0.902 1.00 62.51 C HETATM 133 C TBG A 8 13.417 2.383 -1.489 1.00 14.33 C HETATM 134 O TBG A 8 14.620 2.221 -1.737 1.00 3.34 O HETATM 0 HG33 TBG A 8 15.285 4.823 -0.279 1.00 62.51 H new HETATM 0 HG32 TBG A 8 14.581 4.793 -1.913 1.00 62.51 H new HETATM 0 HG31 TBG A 8 14.486 6.273 -0.930 1.00 62.51 H new HETATM 0 HG23 TBG A 8 12.017 5.091 1.500 1.00 32.15 H new HETATM 0 HG22 TBG A 8 13.775 4.952 1.736 1.00 32.15 H new HETATM 0 HG21 TBG A 8 13.089 6.423 1.007 1.00 32.15 H new HETATM 0 HG13 TBG A 8 12.082 4.852 -2.203 1.00 44.13 H new HETATM 0 HG12 TBG A 8 11.039 5.022 -0.770 1.00 44.13 H new HETATM 0 HG11 TBG A 8 12.103 6.362 -1.261 1.00 44.13 H new HETATM 0 HA TBG A 8 11.924 3.044 -0.077 1.00 21.42 H new HETATM 0 H TBG A 8 14.344 3.209 1.445 1.00 72.45 H new HETATM 146 N TDD A 9 12.460 1.865 -2.259 1.00 64.30 N HETATM 147 CA TDD A 9 12.710 1.098 -3.473 1.00 62.24 C HETATM 148 CB TDD A 9 12.583 1.983 -4.747 1.00 73.24 C HETATM 149 CG1 TDD A 9 12.744 1.126 -6.017 1.00 42.13 C HETATM 150 CG2 TDD A 9 11.254 2.748 -4.850 1.00 63.04 C HETATM 151 CG3 TDD A 9 13.708 3.034 -4.777 1.00 32.34 C HETATM 152 C TDD A 9 11.824 -0.155 -3.494 1.00 13.02 C HETATM 153 O TDD A 9 10.598 -0.037 -3.493 1.00 32.45 O HETATM 0 HG33 TDD A 9 13.637 3.668 -3.893 1.00 32.34 H new HETATM 0 HG32 TDD A 9 14.675 2.531 -4.786 1.00 32.34 H new HETATM 0 HG31 TDD A 9 13.609 3.647 -5.673 1.00 32.34 H new HETATM 0 HG23 TDD A 9 10.426 2.039 -4.869 1.00 63.04 H new HETATM 0 HG22 TDD A 9 11.147 3.408 -3.989 1.00 63.04 H new HETATM 0 HG21 TDD A 9 11.245 3.340 -5.765 1.00 63.04 H new HETATM 0 HG13 TDD A 9 13.725 0.650 -6.013 1.00 42.13 H new HETATM 0 HG12 TDD A 9 11.969 0.360 -6.040 1.00 42.13 H new HETATM 0 HG11 TDD A 9 12.652 1.761 -6.898 1.00 42.13 H new HETATM 0 HA TDD A 9 13.743 0.752 -3.474 1.00 62.24 H new ATOM 165 N ALA A 10 12.430 -1.346 -3.601 1.00 1.42 N ATOM 166 CA ALA A 10 11.671 -2.592 -3.676 1.00 64.44 C ATOM 167 C ALA A 10 12.053 -3.646 -2.645 1.00 71.22 C ATOM 168 O ALA A 10 13.170 -4.174 -2.644 1.00 34.13 O ATOM 169 CB ALA A 10 11.814 -3.177 -5.082 1.00 55.31 C ATOM 0 H ALA A 10 13.442 -1.468 -3.637 1.00 1.42 H new ATOM 0 HA ALA A 10 10.639 -2.327 -3.448 1.00 64.44 H new ATOM 0 HB1 ALA A 10 11.251 -4.108 -5.148 1.00 55.31 H new ATOM 0 HB2 ALA A 10 11.428 -2.466 -5.813 1.00 55.31 H new ATOM 0 HB3 ALA A 10 12.866 -3.374 -5.289 1.00 55.31 H new ATOM 175 N GLY A 11 11.030 -4.136 -1.957 1.00 52.43 N ATOM 176 CA GLY A 11 11.082 -5.153 -0.928 1.00 63.43 C ATOM 177 C GLY A 11 10.225 -4.679 0.230 1.00 54.45 C ATOM 178 O GLY A 11 9.015 -4.936 0.237 1.00 23.35 O ATOM 0 H GLY A 11 10.078 -3.807 -2.119 1.00 52.43 H new ATOM 0 HA2 GLY A 11 10.715 -6.105 -1.312 1.00 63.43 H new ATOM 0 HA3 GLY A 11 12.109 -5.316 -0.602 1.00 63.43 H new ATOM 182 N ALA A 12 10.823 -3.993 1.204 1.00 0.41 N ATOM 183 CA ALA A 12 10.074 -3.485 2.350 1.00 34.04 C ATOM 184 C ALA A 12 10.558 -2.095 2.744 1.00 24.31 C ATOM 185 O ALA A 12 11.763 -1.865 2.811 1.00 31.44 O ATOM 186 CB ALA A 12 10.188 -4.456 3.532 1.00 0.01 C ATOM 0 H ALA A 12 11.820 -3.778 1.221 1.00 0.41 H new ATOM 0 HA ALA A 12 9.025 -3.405 2.067 1.00 34.04 H new ATOM 0 HB1 ALA A 12 9.625 -4.065 4.380 1.00 0.01 H new ATOM 0 HB2 ALA A 12 9.785 -5.427 3.245 1.00 0.01 H new ATOM 0 HB3 ALA A 12 11.236 -4.567 3.812 1.00 0.01 H new HETATM 192 N TDD A 13 9.651 -1.251 3.227 1.00 32.41 N HETATM 193 CA TDD A 13 9.946 0.105 3.661 1.00 11.33 C HETATM 194 CB TDD A 13 9.926 0.205 5.220 1.00 24.32 C HETATM 195 CG1 TDD A 13 11.070 -0.654 5.806 1.00 74.21 C HETATM 196 CG2 TDD A 13 10.162 1.656 5.677 1.00 3.32 C HETATM 197 CG3 TDD A 13 8.629 -0.307 5.885 1.00 61.04 C HETATM 198 C TDD A 13 8.998 1.021 2.882 1.00 42.21 C HETATM 199 O TDD A 13 7.849 1.205 3.277 1.00 60.15 O HETATM 0 HG33 TDD A 13 7.781 0.273 5.522 1.00 61.04 H new HETATM 0 HG32 TDD A 13 8.483 -1.358 5.636 1.00 61.04 H new HETATM 0 HG31 TDD A 13 8.707 -0.198 6.967 1.00 61.04 H new HETATM 0 HG23 TDD A 13 11.132 1.998 5.315 1.00 3.32 H new HETATM 0 HG22 TDD A 13 9.378 2.297 5.274 1.00 3.32 H new HETATM 0 HG21 TDD A 13 10.144 1.702 6.766 1.00 3.32 H new HETATM 0 HG13 TDD A 13 10.934 -1.693 5.507 1.00 74.21 H new HETATM 0 HG12 TDD A 13 12.027 -0.290 5.431 1.00 74.21 H new HETATM 0 HG11 TDD A 13 11.057 -0.585 6.894 1.00 74.21 H new HETATM 0 HA TDD A 13 10.959 0.433 3.430 1.00 11.33 H new ATOM 211 N ALA A 14 9.457 1.585 1.762 1.00 22.13 N ATOM 212 CA ALA A 14 8.640 2.466 0.944 1.00 33.33 C ATOM 213 C ALA A 14 8.909 2.230 -0.529 1.00 71.14 C ATOM 214 O ALA A 14 10.034 2.414 -0.977 1.00 24.53 O ATOM 215 CB ALA A 14 8.944 3.923 1.295 1.00 3.54 C ATOM 0 H ALA A 14 10.401 1.441 1.404 1.00 22.13 H new ATOM 0 HA ALA A 14 7.590 2.252 1.145 1.00 33.33 H new ATOM 0 HB1 ALA A 14 8.330 4.581 0.680 1.00 3.54 H new ATOM 0 HB2 ALA A 14 8.721 4.098 2.348 1.00 3.54 H new ATOM 0 HB3 ALA A 14 9.998 4.130 1.108 1.00 3.54 H new HETATM 221 N MND A 15 7.860 2.178 -1.338 1.00 42.12 N HETATM 222 CA MND A 15 8.009 1.945 -2.767 1.00 43.11 C HETATM 223 CB MND A 15 8.055 3.206 -3.631 1.00 14.13 C HETATM 224 CG MND A 15 6.870 4.161 -3.667 1.00 1.31 C HETATM 225 OD1 MND A 15 6.785 4.929 -4.628 1.00 55.24 O HETATM 226 ND2 MND A 15 6.359 4.526 -2.486 1.00 5.42 N HETATM 227 CE2 MND A 15 5.529 5.712 -2.301 1.00 15.20 C HETATM 228 C MND A 15 7.065 0.873 -3.253 1.00 61.33 C HETATM 229 O MND A 15 5.909 1.117 -3.601 1.00 12.51 O HETATM 0 HE23 MND A 15 6.093 6.599 -2.590 1.00 15.20 H new HETATM 0 HE22 MND A 15 4.636 5.632 -2.921 1.00 15.20 H new HETATM 0 HE21 MND A 15 5.237 5.792 -1.254 1.00 15.20 H new HETATM 0 HD2 MND A 15 6.560 3.945 -1.672 1.00 5.42 H new HETATM 0 HB3 MND A 15 8.923 3.783 -3.313 1.00 14.13 H new HETATM 0 HB2 MND A 15 8.242 2.887 -4.656 1.00 14.13 H new HETATM 0 HA MND A 15 9.016 1.550 -2.904 1.00 43.11 H new HETATM 238 N HVA A 16 7.592 -0.348 -3.296 1.00 3.20 N HETATM 239 CA HVA A 16 6.879 -1.530 -3.730 1.00 71.41 C HETATM 240 CB HVA A 16 7.180 -1.764 -5.239 1.00 3.04 C HETATM 241 CG1 HVA A 16 8.648 -2.040 -5.560 1.00 4.44 C HETATM 242 CG2 HVA A 16 6.350 -2.905 -5.841 1.00 43.34 C HETATM 243 OG3 HVA A 16 6.895 -0.585 -5.963 1.00 3.22 O HETATM 244 C HVA A 16 7.212 -2.695 -2.784 1.00 64.24 C HETATM 245 O HVA A 16 8.275 -2.714 -2.152 1.00 51.54 O HETATM 0 HOG3 HVA A 16 7.086 -0.730 -6.913 1.00 3.22 H new HETATM 0 HG23 HVA A 16 6.568 -3.832 -5.311 1.00 43.34 H new HETATM 0 HG22 HVA A 16 5.289 -2.673 -5.746 1.00 43.34 H new HETATM 0 HG21 HVA A 16 6.602 -3.022 -6.895 1.00 43.34 H new HETATM 0 HG13 HVA A 16 9.255 -1.191 -5.245 1.00 4.44 H new HETATM 0 HG12 HVA A 16 8.974 -2.935 -5.031 1.00 4.44 H new HETATM 0 HG11 HVA A 16 8.764 -2.191 -6.633 1.00 4.44 H new HETATM 0 HA HVA A 16 5.796 -1.420 -3.665 1.00 71.41 H new ATOM 255 N GLY A 17 6.312 -3.679 -2.706 1.00 44.35 N ATOM 256 CA GLY A 17 6.452 -4.867 -1.881 1.00 34.44 C ATOM 257 C GLY A 17 5.656 -4.719 -0.594 1.00 54.03 C ATOM 258 O GLY A 17 4.514 -5.187 -0.525 1.00 64.40 O ATOM 0 H GLY A 17 5.440 -3.664 -3.235 1.00 44.35 H new ATOM 0 HA2 GLY A 17 6.105 -5.742 -2.431 1.00 34.44 H new ATOM 0 HA3 GLY A 17 7.504 -5.033 -1.648 1.00 34.44 H new ATOM 262 N ALA A 18 6.250 -4.096 0.425 1.00 60.11 N ATOM 263 CA ALA A 18 5.605 -3.872 1.713 1.00 10.30 C ATOM 264 C ALA A 18 6.001 -2.524 2.319 1.00 3.23 C ATOM 265 O ALA A 18 7.082 -1.999 2.036 1.00 30.52 O ATOM 266 CB ALA A 18 5.965 -5.018 2.668 1.00 40.22 C ATOM 0 H ALA A 18 7.201 -3.731 0.376 1.00 60.11 H new ATOM 0 HA ALA A 18 4.526 -3.850 1.558 1.00 10.30 H new ATOM 0 HB1 ALA A 18 5.484 -4.853 3.632 1.00 40.22 H new ATOM 0 HB2 ALA A 18 5.621 -5.963 2.248 1.00 40.22 H new ATOM 0 HB3 ALA A 18 7.046 -5.053 2.803 1.00 40.22 H new ATOM 272 N GLY A 19 5.191 -2.045 3.263 1.00 23.23 N ATOM 273 CA GLY A 19 5.363 -0.799 3.992 1.00 50.54 C ATOM 274 C GLY A 19 4.445 0.271 3.419 1.00 61.13 C ATOM 275 O GLY A 19 3.267 0.307 3.773 1.00 14.24 O ATOM 0 H GLY A 19 4.352 -2.548 3.552 1.00 23.23 H new ATOM 0 HA2 GLY A 19 5.141 -0.953 5.048 1.00 50.54 H new ATOM 0 HA3 GLY A 19 6.401 -0.471 3.929 1.00 50.54 H new HETATM 279 N TBG A 20 4.953 1.168 2.576 1.00 22.31 N HETATM 280 CA TBG A 20 4.153 2.218 1.949 1.00 14.21 C HETATM 281 CB TBG A 20 4.434 3.622 2.573 1.00 3.04 C HETATM 282 CG1 TBG A 20 5.920 3.978 2.659 1.00 2.43 C HETATM 283 CG2 TBG A 20 3.797 4.764 1.765 1.00 52.40 C HETATM 284 CG3 TBG A 20 3.868 3.664 4.005 1.00 54.04 C HETATM 285 C TBG A 20 4.323 2.090 0.432 1.00 40.35 C HETATM 286 O TBG A 20 5.364 1.633 -0.051 1.00 41.14 O HETATM 0 HG33 TBG A 20 2.793 3.486 3.977 1.00 54.04 H new HETATM 0 HG32 TBG A 20 4.348 2.894 4.609 1.00 54.04 H new HETATM 0 HG31 TBG A 20 4.062 4.642 4.444 1.00 54.04 H new HETATM 0 HG23 TBG A 20 4.199 4.761 0.752 1.00 52.40 H new HETATM 0 HG22 TBG A 20 2.717 4.624 1.727 1.00 52.40 H new HETATM 0 HG21 TBG A 20 4.023 5.718 2.242 1.00 52.40 H new HETATM 0 HG13 TBG A 20 6.435 3.242 3.277 1.00 2.43 H new HETATM 0 HG12 TBG A 20 6.353 3.978 1.659 1.00 2.43 H new HETATM 0 HG11 TBG A 20 6.032 4.967 3.103 1.00 2.43 H new HETATM 0 HA TBG A 20 3.090 2.095 2.154 1.00 14.21 H new HETATM 298 N MND A 21 3.309 2.508 -0.324 1.00 51.42 N HETATM 299 CA MND A 21 3.285 2.459 -1.777 1.00 2.53 C HETATM 300 CB MND A 21 2.615 3.717 -2.327 1.00 55.42 C HETATM 301 CG MND A 21 2.583 3.719 -3.859 1.00 14.12 C HETATM 302 OD1 MND A 21 3.540 3.295 -4.507 1.00 14.33 O HETATM 303 ND2 MND A 21 1.472 4.146 -4.467 1.00 5.13 N HETATM 304 CE2 MND A 21 1.239 4.078 -5.902 1.00 52.12 C HETATM 305 C MND A 21 2.489 1.254 -2.253 1.00 21.05 C HETATM 306 O MND A 21 1.467 0.901 -1.649 1.00 11.11 O HETATM 0 HE23 MND A 21 2.006 4.652 -6.423 1.00 52.12 H new HETATM 0 HE22 MND A 21 1.279 3.039 -6.228 1.00 52.12 H new HETATM 0 HE21 MND A 21 0.257 4.492 -6.131 1.00 52.12 H new HETATM 0 HD2 MND A 21 0.737 4.547 -3.885 1.00 5.13 H new HETATM 0 HB3 MND A 21 1.598 3.785 -1.942 1.00 55.42 H new HETATM 0 HB2 MND A 21 3.150 4.598 -1.973 1.00 55.42 H new HETATM 0 HA MND A 21 4.313 2.389 -2.132 1.00 2.53 H new HETATM 0 H MND A 21 2.911 3.309 0.166 1.00 51.42 H new HETATM 315 N LMQ A 22 2.902 0.642 -3.354 1.00 3.55 N HETATM 316 CA LMQ A 22 2.204 -0.503 -3.917 1.00 40.54 C HETATM 317 CB LMQ A 22 2.395 -0.634 -5.446 1.00 2.12 C HETATM 318 CB2 LMQ A 22 1.366 0.074 -6.336 1.00 72.34 C HETATM 319 CG LMQ A 22 3.810 -0.231 -5.897 1.00 24.53 C HETATM 320 CD LMQ A 22 4.102 -0.551 -7.356 1.00 60.44 C HETATM 321 OE1 LMQ A 22 4.413 0.342 -8.136 1.00 34.13 O HETATM 322 NE2 LMQ A 22 3.711 -1.713 -7.846 1.00 1.12 N HETATM 323 C LMQ A 22 2.635 -1.812 -3.248 1.00 34.23 C HETATM 324 O LMQ A 22 3.731 -2.330 -3.479 1.00 10.44 O HETATM 0 HE22 LMQ A 22 3.898 -1.944 -8.822 1.00 1.12 H new HETATM 0 HE21 LMQ A 22 3.222 -2.380 -7.249 1.00 1.12 H new HETATM 0 HB23 LMQ A 22 0.372 -0.322 -6.129 1.00 72.34 H new HETATM 0 HB22 LMQ A 22 1.380 1.144 -6.129 1.00 72.34 H new HETATM 0 HB21 LMQ A 22 1.613 -0.096 -7.384 1.00 72.34 H new HETATM 0 HG3 LMQ A 22 3.942 0.839 -5.735 1.00 24.53 H new HETATM 0 HG2 LMQ A 22 4.541 -0.741 -5.269 1.00 24.53 H new HETATM 0 HB3 LMQ A 22 2.230 -1.701 -5.598 1.00 2.12 H new HETATM 0 HA LMQ A 22 1.147 -0.322 -3.720 1.00 40.54 H new HETATM 0 H LMQ A 22 3.445 1.257 -3.960 1.00 3.55 H new HETATM 335 N DHV A 23 1.729 -2.387 -2.471 1.00 13.10 N HETATM 336 CA DHV A 23 1.901 -3.661 -1.802 1.00 74.32 C HETATM 337 CB DHV A 23 1.292 -4.745 -2.758 1.00 70.41 C HETATM 338 CG1 DHV A 23 2.220 -5.051 -3.945 1.00 1.12 C HETATM 339 CG2 DHV A 23 0.982 -6.091 -2.084 1.00 70.11 C HETATM 340 OG3 DHV A 23 0.076 -4.277 -3.324 1.00 31.00 O HETATM 341 C DHV A 23 1.201 -3.653 -0.440 1.00 52.40 C HETATM 342 O DHV A 23 0.208 -2.952 -0.236 1.00 51.21 O HETATM 0 HOG3 DHV A 23 -0.125 -3.384 -2.975 1.00 31.00 H new HETATM 0 HG23 DHV A 23 1.900 -6.512 -1.673 1.00 70.11 H new HETATM 0 HG22 DHV A 23 0.261 -5.938 -1.281 1.00 70.11 H new HETATM 0 HG21 DHV A 23 0.565 -6.779 -2.820 1.00 70.11 H new HETATM 0 HG13 DHV A 23 2.384 -4.141 -4.522 1.00 1.12 H new HETATM 0 HG12 DHV A 23 3.175 -5.422 -3.574 1.00 1.12 H new HETATM 0 HG11 DHV A 23 1.760 -5.807 -4.581 1.00 1.12 H new HETATM 0 HA DHV A 23 2.952 -3.872 -1.604 1.00 74.32 H new ATOM 352 N ALA A 24 1.724 -4.452 0.490 1.00 60.33 N ATOM 353 CA ALA A 24 1.175 -4.647 1.818 1.00 12.10 C ATOM 354 C ALA A 24 1.586 -3.605 2.853 1.00 72.14 C ATOM 355 O ALA A 24 2.726 -3.601 3.328 1.00 51.04 O ATOM 356 CB ALA A 24 1.604 -6.043 2.280 1.00 63.14 C ATOM 0 H ALA A 24 2.571 -4.997 0.327 1.00 60.33 H new ATOM 0 HA ALA A 24 0.093 -4.538 1.743 1.00 12.10 H new ATOM 0 HB1 ALA A 24 1.211 -6.232 3.279 1.00 63.14 H new ATOM 0 HB2 ALA A 24 1.214 -6.791 1.589 1.00 63.14 H new ATOM 0 HB3 ALA A 24 2.692 -6.101 2.301 1.00 63.14 H new ATOM 362 N GLY A 25 0.619 -2.794 3.286 1.00 14.33 N ATOM 363 CA GLY A 25 0.846 -1.772 4.291 1.00 2.14 C ATOM 364 C GLY A 25 -0.041 -0.558 4.079 1.00 34.25 C ATOM 365 O GLY A 25 -1.116 -0.481 4.669 1.00 64.44 O ATOM 0 H GLY A 25 -0.342 -2.833 2.945 1.00 14.33 H new ATOM 0 HA2 GLY A 25 0.659 -2.189 5.281 1.00 2.14 H new ATOM 0 HA3 GLY A 25 1.892 -1.466 4.267 1.00 2.14 H new ATOM 369 N GLY A 26 0.417 0.434 3.320 1.00 13.03 N ATOM 370 CA GLY A 26 -0.366 1.636 3.075 1.00 43.02 C ATOM 371 C GLY A 26 -0.139 2.218 1.696 1.00 55.40 C ATOM 372 O GLY A 26 0.962 2.694 1.421 1.00 41.31 O ATOM 0 H GLY A 26 1.329 0.426 2.864 1.00 13.03 H new ATOM 0 HA2 GLY A 26 -1.424 1.405 3.196 1.00 43.02 H new ATOM 0 HA3 GLY A 26 -0.116 2.386 3.826 1.00 43.02 H new HETATM 376 N MND A 27 -1.155 2.243 0.841 1.00 2.33 N HETATM 377 CA MND A 27 -1.045 2.818 -0.491 1.00 14.31 C HETATM 378 CB MND A 27 -1.427 4.306 -0.389 1.00 14.40 C HETATM 379 CG MND A 27 -1.245 5.084 -1.687 1.00 75.43 C HETATM 380 OD1 MND A 27 -0.683 4.586 -2.660 1.00 25.24 O HETATM 381 ND2 MND A 27 -1.422 6.405 -1.597 1.00 70.22 N HETATM 382 CE2 MND A 27 -1.429 7.336 -2.717 1.00 73.43 C HETATM 383 C MND A 27 -1.953 2.063 -1.449 1.00 61.21 C HETATM 384 O MND A 27 -3.167 2.259 -1.404 1.00 55.42 O HETATM 0 HE23 MND A 27 -0.470 7.291 -3.234 1.00 73.43 H new HETATM 0 HE22 MND A 27 -2.227 7.067 -3.409 1.00 73.43 H new HETATM 0 HE21 MND A 27 -1.595 8.348 -2.348 1.00 73.43 H new HETATM 0 HD2 MND A 27 -1.564 6.795 -0.665 1.00 70.22 H new HETATM 0 HB3 MND A 27 -2.468 4.382 -0.075 1.00 14.40 H new HETATM 0 HB2 MND A 27 -0.824 4.773 0.390 1.00 14.40 H new HETATM 0 HA MND A 27 -0.030 2.736 -0.879 1.00 14.31 H new ATOM 393 N ILE A 28 -1.426 1.072 -2.177 1.00 20.40 N ATOM 394 CA ILE A 28 -2.217 0.297 -3.128 1.00 63.44 C ATOM 395 C ILE A 28 -2.001 -1.186 -2.857 1.00 73.45 C ATOM 396 O ILE A 28 -0.859 -1.648 -2.865 1.00 63.22 O ATOM 397 CB ILE A 28 -1.814 0.675 -4.567 1.00 43.43 C ATOM 398 CG1 ILE A 28 -1.838 2.208 -4.773 1.00 34.44 C ATOM 399 CG2 ILE A 28 -2.660 -0.117 -5.583 1.00 73.30 C ATOM 400 CD1 ILE A 28 -1.962 2.685 -6.217 1.00 51.13 C ATOM 0 H ILE A 28 -0.447 0.790 -2.122 1.00 20.40 H new ATOM 0 HA ILE A 28 -3.278 0.519 -3.011 1.00 63.44 H new ATOM 0 HB ILE A 28 -0.778 0.384 -4.744 1.00 43.43 H new ATOM 0 HG12 ILE A 28 -2.671 2.619 -4.202 1.00 34.44 H new ATOM 0 HG13 ILE A 28 -0.925 2.626 -4.350 1.00 34.44 H new ATOM 0 HG21 ILE A 28 -2.366 0.159 -6.595 1.00 73.30 H new ATOM 0 HG22 ILE A 28 -2.499 -1.185 -5.437 1.00 73.30 H new ATOM 0 HG23 ILE A 28 -3.715 0.114 -5.436 1.00 73.30 H new ATOM 0 HD11 ILE A 28 -1.969 3.775 -6.241 1.00 51.13 H new ATOM 0 HD12 ILE A 28 -1.116 2.315 -6.796 1.00 51.13 H new ATOM 0 HD13 ILE A 28 -2.890 2.307 -6.647 1.00 51.13 H new HETATM 412 O HTN A 29 -5.148 -3.706 -1.401 1.00 52.42 O HETATM 413 C HTN A 29 -3.924 -3.724 -1.259 1.00 14.23 C HETATM 414 CE HTN A 29 -2.800 -7.789 -4.817 1.00 61.13 C HETATM 415 N HTN A 29 -3.075 -1.949 -2.672 1.00 51.22 N HETATM 416 CA HTN A 29 -2.999 -3.388 -2.420 1.00 15.23 C HETATM 417 CB HTN A 29 -3.311 -4.138 -3.725 1.00 31.32 C HETATM 418 OG HTN A 29 -2.336 -3.794 -4.705 1.00 43.53 O HETATM 419 CG HTN A 29 -3.301 -5.673 -3.615 1.00 4.31 C HETATM 420 OD1 HTN A 29 -3.877 -6.273 -2.713 1.00 51.34 O HETATM 421 ND2 HTN A 29 -2.762 -6.338 -4.636 1.00 15.24 N HETATM 0 HD22 HTN A 29 -2.283 -5.790 -5.351 1.00 15.24 H new HETATM 0 HOG HTN A 29 -1.439 -3.922 -4.333 1.00 43.53 H new HETATM 0 HE3 HTN A 29 -2.311 -8.274 -3.972 1.00 61.13 H new HETATM 0 HE2 HTN A 29 -3.836 -8.121 -4.876 1.00 61.13 H new HETATM 0 HE1 HTN A 29 -2.281 -8.055 -5.738 1.00 61.13 H new HETATM 0 HB3 HTN A 29 -4.324 -3.834 -3.989 1.00 31.32 H new HETATM 0 HA HTN A 29 -2.000 -3.706 -2.121 1.00 15.23 H new HETATM 0 H HTN A 29 -3.683 -1.363 -2.100 1.00 51.22 H new HETATM 430 N TBG A 30 -3.324 -3.961 -0.092 1.00 50.33 N HETATM 431 CA TBG A 30 -4.013 -4.280 1.145 1.00 74.54 C HETATM 432 CB TBG A 30 -3.813 -5.775 1.552 1.00 4.51 C HETATM 433 CG1 TBG A 30 -4.772 -6.110 2.708 1.00 12.10 C HETATM 434 CG2 TBG A 30 -4.103 -6.744 0.390 1.00 34.53 C HETATM 435 CG3 TBG A 30 -2.377 -6.122 1.991 1.00 24.43 C HETATM 436 C TBG A 30 -3.501 -3.274 2.176 1.00 15.34 C HETATM 437 O TBG A 30 -2.280 -3.088 2.291 1.00 62.21 O HETATM 0 HG33 TBG A 30 -1.687 -5.918 1.172 1.00 24.43 H new HETATM 0 HG32 TBG A 30 -2.104 -5.516 2.855 1.00 24.43 H new HETATM 0 HG31 TBG A 30 -2.323 -7.178 2.257 1.00 24.43 H new HETATM 0 HG23 TBG A 30 -5.135 -6.620 0.062 1.00 34.53 H new HETATM 0 HG22 TBG A 30 -3.430 -6.529 -0.440 1.00 34.53 H new HETATM 0 HG21 TBG A 30 -3.949 -7.770 0.725 1.00 34.53 H new HETATM 0 HG13 TBG A 30 -4.555 -5.465 3.559 1.00 12.10 H new HETATM 0 HG12 TBG A 30 -5.801 -5.951 2.385 1.00 12.10 H new HETATM 0 HG11 TBG A 30 -4.640 -7.152 3.000 1.00 12.10 H new HETATM 0 HA TBG A 30 -5.095 -4.189 1.050 1.00 74.54 H new HETATM 449 N DHV A 31 -4.407 -2.634 2.921 1.00 45.40 N HETATM 450 CA DHV A 31 -4.020 -1.673 3.946 1.00 30.31 C HETATM 451 CB DHV A 31 -4.012 -2.382 5.331 1.00 54.14 C HETATM 452 CG1 DHV A 31 -2.875 -3.416 5.439 1.00 52.42 C HETATM 453 CG2 DHV A 31 -3.841 -1.410 6.499 1.00 12.42 C HETATM 454 OG3 DHV A 31 -5.202 -3.113 5.554 1.00 13.24 O HETATM 455 C DHV A 31 -4.860 -0.391 3.850 1.00 74.32 C HETATM 456 O DHV A 31 -6.085 -0.434 3.730 1.00 62.50 O HETATM 0 HOG3 DHV A 31 -5.950 -2.491 5.673 1.00 13.24 H new HETATM 0 HG23 DHV A 31 -2.895 -0.878 6.394 1.00 12.42 H new HETATM 0 HG22 DHV A 31 -4.662 -0.693 6.499 1.00 12.42 H new HETATM 0 HG21 DHV A 31 -3.843 -1.965 7.437 1.00 12.42 H new HETATM 0 HG13 DHV A 31 -2.999 -4.176 4.667 1.00 52.42 H new HETATM 0 HG12 DHV A 31 -1.915 -2.917 5.305 1.00 52.42 H new HETATM 0 HG11 DHV A 31 -2.905 -3.888 6.421 1.00 52.42 H new HETATM 0 HA DHV A 31 -3.001 -1.319 3.789 1.00 30.31 H new ATOM 466 N GLY A 32 -4.231 0.759 4.091 1.00 35.34 N ATOM 467 CA GLY A 32 -4.873 2.065 4.036 1.00 65.42 C ATOM 468 C GLY A 32 -4.612 2.667 2.664 1.00 0.54 C ATOM 469 O GLY A 32 -3.455 2.928 2.336 1.00 41.33 O ATOM 0 H GLY A 32 -3.242 0.806 4.334 1.00 35.34 H new ATOM 0 HA2 GLY A 32 -5.945 1.969 4.211 1.00 65.42 H new ATOM 0 HA3 GLY A 32 -4.479 2.715 4.817 1.00 65.42 H new HETATM 473 N MND A 33 -5.657 2.945 1.890 1.00 25.32 N HETATM 474 CA MND A 33 -5.571 3.526 0.556 1.00 63.34 C HETATM 475 CB MND A 33 -5.904 5.020 0.614 1.00 53.24 C HETATM 476 CG MND A 33 -5.926 5.665 -0.775 1.00 32.15 C HETATM 477 OD1 MND A 33 -5.068 5.404 -1.614 1.00 44.23 O HETATM 478 ND2 MND A 33 -6.856 6.601 -1.002 1.00 33.04 N HETATM 479 CE2 MND A 33 -7.023 7.283 -2.274 1.00 14.32 C HETATM 480 C MND A 33 -6.523 2.786 -0.374 1.00 34.41 C HETATM 481 O MND A 33 -7.651 2.465 0.020 1.00 73.13 O HETATM 0 HE23 MND A 33 -6.105 7.813 -2.526 1.00 14.32 H new HETATM 0 HE22 MND A 33 -7.245 6.553 -3.052 1.00 14.32 H new HETATM 0 HE21 MND A 33 -7.845 7.995 -2.200 1.00 14.32 H new HETATM 0 HD2 MND A 33 -7.484 6.850 -0.238 1.00 33.04 H new HETATM 0 HB3 MND A 33 -6.875 5.155 1.090 1.00 53.24 H new HETATM 0 HB2 MND A 33 -5.169 5.530 1.237 1.00 53.24 H new HETATM 0 HA MND A 33 -4.556 3.424 0.171 1.00 63.34 H new ATOM 490 N ILE A 34 -6.108 2.548 -1.614 1.00 54.13 N ATOM 491 CA ILE A 34 -6.917 1.856 -2.605 1.00 32.23 C ATOM 492 C ILE A 34 -6.617 0.348 -2.581 1.00 60.20 C ATOM 493 O ILE A 34 -5.494 -0.076 -2.292 1.00 70.04 O ATOM 494 CB ILE A 34 -6.747 2.537 -3.984 1.00 24.32 C ATOM 495 CG1 ILE A 34 -7.636 1.868 -5.052 1.00 54.13 C ATOM 496 CG2 ILE A 34 -5.283 2.598 -4.425 1.00 2.44 C ATOM 497 CD1 ILE A 34 -7.927 2.757 -6.267 1.00 32.04 C ATOM 0 H ILE A 34 -5.192 2.834 -1.960 1.00 54.13 H new ATOM 0 HA ILE A 34 -7.977 1.936 -2.366 1.00 32.23 H new ATOM 0 HB ILE A 34 -7.081 3.568 -3.873 1.00 24.32 H new ATOM 0 HG12 ILE A 34 -7.151 0.953 -5.392 1.00 54.13 H new ATOM 0 HG13 ILE A 34 -8.581 1.577 -4.593 1.00 54.13 H new ATOM 0 HG21 ILE A 34 -5.216 3.084 -5.398 1.00 2.44 H new ATOM 0 HG22 ILE A 34 -4.706 3.166 -3.695 1.00 2.44 H new ATOM 0 HG23 ILE A 34 -4.882 1.587 -4.496 1.00 2.44 H new ATOM 0 HD11 ILE A 34 -8.558 2.215 -6.972 1.00 32.04 H new ATOM 0 HD12 ILE A 34 -8.441 3.661 -5.941 1.00 32.04 H new ATOM 0 HD13 ILE A 34 -6.989 3.028 -6.753 1.00 32.04 H new HETATM 509 N MND A 35 -7.606 -0.471 -2.941 1.00 71.24 N HETATM 510 CA MND A 35 -7.494 -1.927 -2.993 1.00 44.51 C HETATM 511 CB MND A 35 -7.635 -2.434 -4.431 1.00 52.11 C HETATM 512 CG MND A 35 -7.732 -3.960 -4.469 1.00 64.11 C HETATM 513 OD1 MND A 35 -6.735 -4.654 -4.679 1.00 30.34 O HETATM 514 ND2 MND A 35 -8.930 -4.511 -4.249 1.00 3.11 N HETATM 515 CE2 MND A 35 -9.161 -5.933 -4.052 1.00 44.14 C HETATM 516 C MND A 35 -8.541 -2.514 -2.058 1.00 72.42 C HETATM 517 O MND A 35 -9.742 -2.457 -2.344 1.00 61.21 O HETATM 0 HE23 MND A 35 -8.829 -6.481 -4.934 1.00 44.14 H new HETATM 0 HE22 MND A 35 -8.602 -6.275 -3.181 1.00 44.14 H new HETATM 0 HE21 MND A 35 -10.225 -6.110 -3.893 1.00 44.14 H new HETATM 0 HD2 MND A 35 -9.739 -3.890 -4.217 1.00 3.11 H new HETATM 0 HB3 MND A 35 -8.523 -1.998 -4.888 1.00 52.11 H new HETATM 0 HB2 MND A 35 -6.779 -2.106 -5.021 1.00 52.11 H new HETATM 0 HA MND A 35 -6.507 -2.249 -2.660 1.00 44.51 H new ATOM 526 N VAL A 36 -8.092 -3.045 -0.928 1.00 22.22 N ATOM 527 CA VAL A 36 -8.931 -3.636 0.102 1.00 25.03 C ATOM 528 C VAL A 36 -8.432 -3.066 1.433 1.00 71.52 C ATOM 529 O VAL A 36 -7.222 -3.004 1.673 1.00 31.44 O ATOM 530 CB VAL A 36 -8.957 -5.176 -0.024 1.00 32.55 C ATOM 531 CG1 VAL A 36 -7.575 -5.799 -0.245 1.00 40.40 C ATOM 532 CG2 VAL A 36 -9.621 -5.856 1.180 1.00 35.42 C ATOM 0 H VAL A 36 -7.099 -3.076 -0.697 1.00 22.22 H new ATOM 0 HA VAL A 36 -9.986 -3.377 0.008 1.00 25.03 H new ATOM 0 HB VAL A 36 -9.557 -5.357 -0.916 1.00 32.55 H new ATOM 0 HG11 VAL A 36 -7.672 -6.882 -0.324 1.00 40.40 H new ATOM 0 HG12 VAL A 36 -7.141 -5.406 -1.164 1.00 40.40 H new ATOM 0 HG13 VAL A 36 -6.926 -5.553 0.596 1.00 40.40 H new ATOM 0 HG21 VAL A 36 -9.612 -6.937 1.038 1.00 35.42 H new ATOM 0 HG22 VAL A 36 -9.073 -5.604 2.088 1.00 35.42 H new ATOM 0 HG23 VAL A 36 -10.651 -5.511 1.270 1.00 35.42 H new HETATM 542 O HTN A 37 -11.074 -0.665 3.387 1.00 45.15 O HETATM 543 C HTN A 37 -9.865 -0.651 3.658 1.00 14.32 C HETATM 544 CE HTN A 37 -10.442 -3.242 7.500 1.00 64.12 C HETATM 545 N HTN A 37 -9.353 -2.545 2.243 1.00 60.02 N HETATM 546 CA HTN A 37 -9.053 -1.935 3.531 1.00 20.11 C HETATM 547 CB HTN A 37 -9.346 -2.869 4.715 1.00 4.30 C HETATM 548 OG HTN A 37 -8.936 -4.201 4.441 1.00 40.23 O HETATM 549 CG HTN A 37 -8.653 -2.352 5.993 1.00 11.43 C HETATM 550 OD1 HTN A 37 -7.567 -1.778 5.938 1.00 60.01 O HETATM 551 ND2 HTN A 37 -9.174 -2.588 7.189 1.00 41.21 N HETATM 0 HD22 HTN A 37 -8.623 -2.275 7.988 1.00 41.21 H new HETATM 0 HOG HTN A 37 -9.134 -4.770 5.214 1.00 40.23 H new HETATM 0 HE3 HTN A 37 -11.261 -2.680 7.052 1.00 64.12 H new HETATM 0 HE2 HTN A 37 -10.436 -4.256 7.100 1.00 64.12 H new HETATM 0 HE1 HTN A 37 -10.577 -3.279 8.581 1.00 64.12 H new HETATM 0 HB3 HTN A 37 -10.425 -2.875 4.872 1.00 4.30 H new HETATM 0 HA HTN A 37 -7.984 -1.723 3.566 1.00 20.11 H new HETATM 0 H HTN A 37 -10.015 -2.098 1.609 1.00 60.02 H new ATOM 560 N ALA A 38 -9.256 0.429 4.153 1.00 41.24 N ATOM 561 CA ALA A 38 -9.930 1.713 4.306 1.00 3.44 C ATOM 562 C ALA A 38 -9.380 2.677 3.267 1.00 12.50 C ATOM 563 O ALA A 38 -8.165 2.865 3.190 1.00 53.01 O ATOM 564 CB ALA A 38 -9.762 2.280 5.719 1.00 24.33 C ATOM 0 H ALA A 38 -8.283 0.434 4.458 1.00 41.24 H new ATOM 0 HA ALA A 38 -11.000 1.571 4.152 1.00 3.44 H new ATOM 0 HB1 ALA A 38 -10.279 3.237 5.791 1.00 24.33 H new ATOM 0 HB2 ALA A 38 -10.185 1.584 6.443 1.00 24.33 H new ATOM 0 HB3 ALA A 38 -8.702 2.423 5.930 1.00 24.33 H new HETATM 570 N MND A 39 -10.271 3.351 2.546 1.00 41.22 N HETATM 571 CA MND A 39 -9.940 4.317 1.510 1.00 2.32 C HETATM 572 CB MND A 39 -9.957 5.739 2.084 1.00 1.44 C HETATM 573 CG MND A 39 -9.609 6.808 1.043 1.00 2.32 C HETATM 574 OD1 MND A 39 -10.006 6.759 -0.114 1.00 74.15 O HETATM 575 ND2 MND A 39 -8.976 7.903 1.474 1.00 64.23 N HETATM 576 CE2 MND A 39 -8.626 9.069 0.667 1.00 44.34 C HETATM 577 C MND A 39 -10.922 4.146 0.360 1.00 54.44 C HETATM 578 O MND A 39 -12.033 4.685 0.404 1.00 71.23 O HETATM 0 HE23 MND A 39 -7.968 8.764 -0.147 1.00 44.34 H new HETATM 0 HE22 MND A 39 -9.533 9.511 0.254 1.00 44.34 H new HETATM 0 HE21 MND A 39 -8.116 9.803 1.291 1.00 44.34 H new HETATM 0 HD2 MND A 39 -8.712 7.927 2.459 1.00 64.23 H new HETATM 0 HB3 MND A 39 -10.945 5.947 2.495 1.00 1.44 H new HETATM 0 HB2 MND A 39 -9.249 5.800 2.910 1.00 1.44 H new HETATM 0 HA MND A 39 -8.932 4.145 1.133 1.00 2.32 H new ATOM 587 N VAL A 40 -10.547 3.368 -0.653 1.00 62.41 N ATOM 588 CA VAL A 40 -11.398 3.140 -1.809 1.00 52.11 C ATOM 589 C VAL A 40 -11.227 1.714 -2.334 1.00 13.42 C ATOM 590 O VAL A 40 -10.116 1.257 -2.599 1.00 4.12 O ATOM 591 CB VAL A 40 -11.178 4.258 -2.864 1.00 25.13 C ATOM 592 CG1 VAL A 40 -9.707 4.556 -3.177 1.00 23.34 C ATOM 593 CG2 VAL A 40 -11.912 3.977 -4.185 1.00 5.43 C ATOM 0 H VAL A 40 -9.651 2.883 -0.692 1.00 62.41 H new ATOM 0 HA VAL A 40 -12.448 3.210 -1.524 1.00 52.11 H new ATOM 0 HB VAL A 40 -11.602 5.141 -2.385 1.00 25.13 H new ATOM 0 HG11 VAL A 40 -9.647 5.349 -3.923 1.00 23.34 H new ATOM 0 HG12 VAL A 40 -9.199 4.875 -2.267 1.00 23.34 H new ATOM 0 HG13 VAL A 40 -9.228 3.657 -3.564 1.00 23.34 H new ATOM 0 HG21 VAL A 40 -11.724 4.790 -4.886 1.00 5.43 H new ATOM 0 HG22 VAL A 40 -11.551 3.041 -4.610 1.00 5.43 H new ATOM 0 HG23 VAL A 40 -12.983 3.901 -3.997 1.00 5.43 H new HETATM 603 N DSN A 41 -12.336 0.987 -2.412 1.00 12.20 N HETATM 604 CA DSN A 41 -12.410 -0.366 -2.912 1.00 51.11 C HETATM 605 C DSN A 41 -13.239 -1.234 -1.962 1.00 74.13 C HETATM 606 O DSN A 41 -14.373 -0.888 -1.598 1.00 24.31 O HETATM 607 CB DSN A 41 -13.043 -0.237 -4.305 1.00 40.22 C HETATM 608 OG DSN A 41 -13.108 -1.436 -5.047 1.00 54.25 O HETATM 0 HG DSN A 41 -13.525 -1.261 -5.916 1.00 54.25 H new HETATM 0 HB3 DSN A 41 -14.053 0.158 -4.193 1.00 40.22 H new HETATM 0 HB2 DSN A 41 -12.476 0.496 -4.878 1.00 40.22 H new HETATM 0 HA DSN A 41 -11.438 -0.855 -2.976 1.00 51.11 H new HETATM 0 H DSN A 41 -12.803 1.235 -1.539 1.00 12.20 H new ATOM 614 N VAL A 42 -12.695 -2.385 -1.577 1.00 44.40 N ATOM 615 CA VAL A 42 -13.359 -3.344 -0.708 1.00 45.02 C ATOM 616 C VAL A 42 -13.065 -3.051 0.767 1.00 52.14 C ATOM 617 O VAL A 42 -11.928 -3.185 1.212 1.00 13.54 O ATOM 618 CB VAL A 42 -12.933 -4.776 -1.110 1.00 14.34 C ATOM 619 CG1 VAL A 42 -13.815 -5.818 -0.407 1.00 0.24 C ATOM 620 CG2 VAL A 42 -13.018 -5.018 -2.629 1.00 53.21 C ATOM 0 H VAL A 42 -11.763 -2.680 -1.867 1.00 44.40 H new ATOM 0 HA VAL A 42 -14.438 -3.256 -0.831 1.00 45.02 H new ATOM 0 HB VAL A 42 -11.893 -4.879 -0.801 1.00 14.34 H new ATOM 0 HG11 VAL A 42 -13.501 -6.819 -0.702 1.00 0.24 H new ATOM 0 HG12 VAL A 42 -13.715 -5.710 0.673 1.00 0.24 H new ATOM 0 HG13 VAL A 42 -14.856 -5.666 -0.692 1.00 0.24 H new ATOM 0 HG21 VAL A 42 -12.708 -6.039 -2.853 1.00 53.21 H new ATOM 0 HG22 VAL A 42 -14.044 -4.869 -2.964 1.00 53.21 H new ATOM 0 HG23 VAL A 42 -12.362 -4.318 -3.146 1.00 53.21 H new HETATM 630 N DSG A 43 -14.081 -2.685 1.548 1.00 55.02 N HETATM 631 CA DSG A 43 -13.951 -2.411 2.973 1.00 21.21 C HETATM 632 C DSG A 43 -14.735 -1.174 3.388 1.00 60.12 C HETATM 633 O DSG A 43 -15.965 -1.227 3.432 1.00 52.10 O HETATM 634 CB DSG A 43 -14.454 -3.629 3.764 1.00 51.40 C HETATM 635 CG DSG A 43 -14.167 -3.454 5.245 1.00 10.24 C HETATM 636 OD1 DSG A 43 -13.163 -3.960 5.725 1.00 5.30 O HETATM 637 ND2 DSG A 43 -14.996 -2.728 5.973 1.00 32.50 N HETATM 0 HD22 DSG A 43 -14.820 -2.599 6.969 1.00 32.50 H new HETATM 0 HD21 DSG A 43 -15.812 -2.297 5.539 1.00 32.50 H new HETATM 0 HB3 DSG A 43 -15.525 -3.755 3.607 1.00 51.40 H new HETATM 0 HB2 DSG A 43 -13.969 -4.534 3.398 1.00 51.40 H new HETATM 0 HA DSG A 43 -12.899 -2.221 3.188 1.00 21.21 H new HETATM 0 H DSG A 43 -14.649 -2.074 0.961 1.00 55.02 H new HETATM 644 N M2S A 44 -14.042 -0.100 3.757 1.00 0.34 N HETATM 645 CA M2S A 44 -14.638 1.152 4.208 1.00 42.53 C HETATM 646 CB M2S A 44 -14.453 1.311 5.763 1.00 10.03 C HETATM 647 CG1 M2S A 44 -13.198 0.573 6.298 1.00 32.20 C HETATM 648 CG2 M2S A 44 -14.310 2.783 6.218 1.00 30.24 C HETATM 649 CG M2S A 44 -15.743 0.756 6.412 1.00 5.42 C HETATM 650 SD M2S A 44 -15.815 0.618 8.223 1.00 12.32 S HETATM 651 OE M2S A 44 -15.022 -1.018 8.428 1.00 74.22 O HETATM 652 CE M2S A 44 -17.543 0.142 8.393 1.00 10.50 C HETATM 653 C M2S A 44 -14.078 2.310 3.375 1.00 31.34 C HETATM 654 O M2S A 44 -12.913 2.306 2.976 1.00 61.22 O HETATM 0 HG23 M2S A 44 -13.439 3.229 5.738 1.00 30.24 H new HETATM 0 HG22 M2S A 44 -15.204 3.339 5.937 1.00 30.24 H new HETATM 0 HG21 M2S A 44 -14.186 2.819 7.300 1.00 30.24 H new HETATM 0 HG13 M2S A 44 -13.282 -0.492 6.080 1.00 32.20 H new HETATM 0 HG12 M2S A 44 -12.307 0.973 5.815 1.00 32.20 H new HETATM 0 HG11 M2S A 44 -13.122 0.718 7.376 1.00 32.20 H new HETATM 0 HG3 M2S A 44 -16.572 1.389 6.095 1.00 5.42 H new HETATM 0 HG2 M2S A 44 -15.922 -0.236 5.997 1.00 5.42 H new HETATM 0 HE3 M2S A 44 -17.782 0.009 9.448 1.00 10.50 H new HETATM 0 HE2 M2S A 44 -18.178 0.922 7.973 1.00 10.50 H new HETATM 0 HE1 M2S A 44 -17.717 -0.793 7.861 1.00 10.50 H new HETATM 0 HA M2S A 44 -15.716 1.154 4.045 1.00 42.53 H new HETATM 668 N DSG A 45 -14.897 3.347 3.211 1.00 61.33 N HETATM 669 CA DSG A 45 -14.577 4.559 2.485 1.00 22.24 C HETATM 670 C DSG A 45 -15.479 4.670 1.266 1.00 42.35 C HETATM 671 O DSG A 45 -16.671 4.976 1.389 1.00 63.43 O HETATM 672 CB DSG A 45 -14.729 5.793 3.389 1.00 44.23 C HETATM 673 CG DSG A 45 -13.398 6.294 3.932 1.00 11.40 C HETATM 674 OD1 DSG A 45 -12.783 5.684 4.803 1.00 41.32 O HETATM 675 ND2 DSG A 45 -12.970 7.474 3.518 1.00 73.30 N HETATM 0 HD22 DSG A 45 -12.083 7.843 3.860 1.00 73.30 H new HETATM 0 HD21 DSG A 45 -13.527 8.015 2.857 1.00 73.30 H new HETATM 0 HB3 DSG A 45 -15.211 6.593 2.826 1.00 44.23 H new HETATM 0 HB2 DSG A 45 -15.387 5.548 4.223 1.00 44.23 H new HETATM 0 HA DSG A 45 -13.538 4.515 2.158 1.00 22.24 H new ATOM 682 N GLN A 46 -14.926 4.400 0.092 1.00 61.54 N ATOM 683 CA GLN A 46 -15.608 4.480 -1.186 1.00 4.01 C ATOM 684 C GLN A 46 -15.639 3.105 -1.832 1.00 32.41 C ATOM 685 O GLN A 46 -14.609 2.642 -2.319 1.00 21.34 O ATOM 686 CB GLN A 46 -14.857 5.512 -2.052 1.00 53.34 C ATOM 687 CG GLN A 46 -15.355 5.577 -3.504 1.00 53.11 C ATOM 688 CD GLN A 46 -14.678 6.630 -4.384 1.00 51.20 C ATOM 689 OE1 GLN A 46 -15.145 6.860 -5.496 1.00 14.25 O ATOM 690 NE2 GLN A 46 -13.563 7.243 -4.008 1.00 23.15 N ATOM 0 H GLN A 46 -13.953 4.108 0.003 1.00 61.54 H new ATOM 0 HA GLN A 46 -16.643 4.802 -1.069 1.00 4.01 H new ATOM 0 HB2 GLN A 46 -14.959 6.498 -1.598 1.00 53.34 H new ATOM 0 HB3 GLN A 46 -13.794 5.269 -2.052 1.00 53.34 H new ATOM 0 HG2 GLN A 46 -15.213 4.599 -3.963 1.00 53.11 H new ATOM 0 HG3 GLN A 46 -16.427 5.772 -3.494 1.00 53.11 H new ATOM 0 HE21 GLN A 46 -13.166 7.060 -3.086 1.00 23.15 H new ATOM 0 HE22 GLN A 46 -13.103 7.898 -4.640 1.00 23.15 H new HETATM 699 N 2TL A 47 -16.773 2.412 -1.791 1.00 14.13 N HETATM 700 CA 2TL A 47 -16.870 1.115 -2.432 1.00 43.13 C HETATM 701 CB 2TL A 47 -17.259 1.383 -3.898 1.00 34.03 C HETATM 702 OG1 2TL A 47 -18.287 2.355 -4.009 1.00 70.01 O HETATM 703 CG2 2TL A 47 -17.695 0.142 -4.666 1.00 41.51 C HETATM 704 C 2TL A 47 -17.833 0.168 -1.723 1.00 3.45 C HETATM 705 O 2TL A 47 -18.990 0.518 -1.491 1.00 52.32 O HETATM 0 HG23 2TL A 47 -16.881 -0.582 -4.679 1.00 41.51 H new HETATM 0 HG22 2TL A 47 -18.565 -0.299 -4.180 1.00 41.51 H new HETATM 0 HG21 2TL A 47 -17.951 0.418 -5.689 1.00 41.51 H new HETATM 0 HG1 2TL A 47 -18.503 2.496 -4.954 1.00 70.01 H new HETATM 0 HB 2TL A 47 -16.337 1.752 -4.347 1.00 34.03 H new HETATM 0 HA 2TL A 47 -15.915 0.592 -2.379 1.00 43.13 H new ATOM 713 N THR A 48 -17.364 -1.046 -1.434 1.00 2.41 N ATOM 714 CA THR A 48 -18.158 -2.094 -0.805 1.00 74.30 C ATOM 715 C THR A 48 -17.586 -2.435 0.569 1.00 54.04 C ATOM 716 O THR A 48 -16.678 -3.270 0.639 1.00 62.30 O ATOM 717 CB THR A 48 -18.216 -3.278 -1.793 1.00 64.22 C ATOM 718 OG1 THR A 48 -18.729 -2.813 -3.030 1.00 21.13 O ATOM 719 CG2 THR A 48 -19.109 -4.438 -1.345 1.00 45.22 C ATOM 720 OXT THR A 48 -18.057 -1.869 1.551 1.00 1.50 O ATOM 0 H THR A 48 -16.405 -1.330 -1.635 1.00 2.41 H new ATOM 0 HA THR A 48 -19.182 -1.779 -0.605 1.00 74.30 H new ATOM 0 HB THR A 48 -17.196 -3.657 -1.861 1.00 64.22 H new ATOM 0 HG1 THR A 48 -18.769 -3.556 -3.668 1.00 21.13 H new ATOM 0 HG21 THR A 48 -19.090 -5.224 -2.099 1.00 45.22 H new ATOM 0 HG22 THR A 48 -18.743 -4.834 -0.398 1.00 45.22 H new ATOM 0 HG23 THR A 48 -20.131 -4.082 -1.218 1.00 45.22 H new TER 728 THR A 48