#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dhx n ASP 3 N 0.00 -2.59 -4.69 -1.43 5.75 -1.26 -5.00 116.55 107.32 3dhx n ASP 3 Ca 0.00 -1.10 -0.23 0.00 -0.01 0.00 0.00 54.79 53.46 3dhx n ASP 3 Cb 0.00 -2.37 -0.07 0.00 -1.03 0.00 0.00 41.12 37.66 3dhx n ASP 3 CO 0.00 0.00 0.00 0.27 -0.11 0.00 0.00 177.20 177.36 3dhx s ILE 4 N -3.34 3.32 0.47 2.12 -4.36 -1.26 -5.12 121.20 113.03 3dhx s ILE 4 Ca 0.72 -1.79 -0.24 0.00 -0.26 0.00 0.00 60.65 59.09 3dhx s ILE 4 Cb -0.40 -2.94 -0.08 0.00 1.25 0.00 0.00 42.46 40.28 3dhx s ILE 4 CO 0.96 -0.29 1.22 -2.65 0.24 0.00 0.00 174.94 174.43 3dhx n PRO 5 N -1.03 1.69 0.06 0.37 -0.02 -1.26 -4.70 135.00 130.12 3dhx n PRO 5 Ca -0.05 0.61 0.14 0.00 -2.02 0.00 0.00 63.50 62.18 3dhx n PRO 5 Cb 0.60 -2.36 0.62 0.00 -0.02 0.00 0.00 33.50 32.34 3dhx n PRO 5 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 3dhx h GLU 6 N 1.69 0.11 -0.98 -0.52 5.08 -1.99 0.27 114.58 118.24 3dhx h GLU 6 Ca -0.48 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 57.88 3dhx h GLU 6 Cb 1.31 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.49 3dhx h GLU 6 CO 0.58 0.07 0.64 -0.44 -1.00 0.00 0.00 179.01 178.86 3dhx h ASP 7 N 0.11 1.13 0.12 1.42 3.45 -2.00 -0.52 116.42 120.15 3dhx h ASP 7 Ca 0.17 -0.04 -0.26 0.00 0.43 0.00 0.00 57.03 57.34 3dhx h ASP 7 Cb 0.55 -0.28 0.03 0.00 -0.56 0.00 0.00 39.33 39.06 3dhx h ASP 7 CO -0.02 0.83 -1.09 1.88 -1.57 0.00 0.00 179.24 179.27 3dhx h TYR 8 N 1.33 0.87 -0.96 4.55 0.05 -1.38 -2.97 116.97 118.45 3dhx h TYR 8 Ca 0.36 -0.56 0.24 0.00 0.05 0.00 0.00 58.73 58.82 3dhx h TYR 8 Cb -0.13 -0.06 -0.13 0.00 1.01 0.00 0.00 36.73 37.41 3dhx h TYR 8 CO 0.00 1.41 0.52 1.96 -1.05 0.00 0.00 178.16 181.00 3dhx h GLN 9 N 0.08 0.47 -0.17 4.88 4.20 -0.76 -0.14 115.11 123.67 3dhx h GLN 9 Ca -0.17 -0.03 -0.17 0.00 0.06 0.00 0.00 58.65 58.34 3dhx h GLN 9 Cb 1.80 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 29.47 3dhx h GLN 9 CO 0.21 0.31 -0.58 1.49 -0.67 0.00 0.00 178.83 179.59 3dhx h GLU 10 N 0.49 0.54 0.00 1.46 4.57 -1.10 -3.33 114.58 117.20 3dhx h GLU 10 Ca 0.62 -0.36 0.00 0.00 -1.18 0.00 0.00 59.36 58.45 3dhx h GLU 10 Cb 1.21 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.85 3dhx h GLU 10 CO -0.51 0.97 -1.20 2.89 -1.18 0.00 0.00 179.01 179.98 3dhx n ARG 11 N -3.94 0.72 -2.00 1.92 1.85 -0.74 -4.95 116.66 109.51 3dhx n ARG 11 Ca -0.03 -0.06 -0.41 0.00 -1.00 0.00 0.00 57.85 56.35 3dhx n ARG 11 Cb 0.62 -1.41 -0.02 0.00 -1.05 0.00 0.00 32.46 30.60 3dhx n ARG 11 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 3dhx s LEU 12 N -3.35 4.39 -0.06 2.89 2.96 -0.14 -4.65 118.68 120.72 3dhx s LEU 12 Ca 0.03 2.71 0.03 0.00 -0.22 0.00 0.00 54.13 56.68 3dhx s LEU 12 Cb 0.14 -3.63 0.01 0.00 0.50 0.00 0.00 46.19 43.20 3dhx s LEU 12 CO 0.78 -0.70 -0.14 -1.58 -1.32 0.00 0.00 176.35 173.40 3dhx s GLN 13 N -0.76 1.83 0.24 1.98 0.74 -0.33 -4.89 119.66 118.47 3dhx s GLN 13 Ca 0.57 -0.49 -0.03 0.00 0.05 0.00 0.00 55.36 55.46 3dhx s GLN 13 Cb -0.42 -1.50 0.28 0.00 1.10 0.00 0.00 33.01 32.46 3dhx s GLN 13 CO 0.47 0.08 1.72 0.00 -0.55 0.00 0.00 175.29 177.01 3dhx h ALA 14 N 6.79 1.03 -2.75 1.58 0.00 -1.88 0.49 119.26 124.52 3dhx h ALA 14 Ca -0.30 -0.29 -0.57 0.00 0.00 0.00 0.00 54.91 53.75 3dhx h ALA 14 Cb 1.19 -0.19 -0.06 0.00 0.00 0.00 0.00 17.79 18.74 3dhx h ALA 14 CO 0.48 0.60 -0.05 -2.00 0.00 0.00 0.00 179.25 178.27 3dhx s GLU 15 N -4.92 4.26 1.01 0.00 2.12 -1.26 -4.72 118.70 115.19 3dhx s GLU 15 Ca -0.10 0.67 -0.12 0.00 0.36 0.00 0.00 54.97 55.78 3dhx s GLU 15 Cb 0.14 -3.33 0.20 0.00 0.26 0.00 0.00 34.13 31.40 3dhx s GLU 15 CO 0.82 0.41 1.08 -1.25 -0.54 0.00 0.00 175.26 175.78 3dhx s PRO 16 N -0.31 0.30 -0.27 4.30 0.04 -1.26 -4.78 135.00 133.02 3dhx s PRO 16 Ca 0.29 0.96 -0.25 0.00 0.04 0.00 0.00 61.00 62.04 3dhx s PRO 16 Cb -0.18 -1.69 0.08 0.00 0.04 0.00 0.00 34.50 32.75 3dhx s PRO 16 CO 0.16 -2.94 0.78 -0.59 0.04 0.00 0.00 177.00 174.46 3dhx s PHE 17 N -2.70 -0.73 0.24 0.56 -0.12 -1.26 -5.08 117.98 108.89 3dhx s PHE 17 Ca 0.66 1.77 -0.29 0.00 -0.05 0.00 0.00 56.93 59.02 3dhx s PHE 17 Cb -0.22 0.29 -0.15 0.00 -0.63 0.00 0.00 43.02 42.31 3dhx s PHE 17 CO 0.60 -0.35 0.91 2.41 -0.05 0.00 0.00 175.22 178.74 3dhx n THR 18 N 2.58 1.74 -4.09 -4.49 -1.04 -1.26 -0.68 114.28 107.04 3dhx n THR 18 Ca -0.14 -0.44 -0.34 0.00 -2.04 0.00 0.00 64.05 61.10 3dhx n THR 18 Cb 0.55 -0.67 -0.04 0.00 -1.82 0.00 0.00 70.33 68.35 3dhx n THR 18 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 3dhx n ASP 19 N 1.58 -2.54 -4.78 8.00 9.92 -1.26 -4.99 116.55 122.48 3dhx n ASP 19 Ca 0.13 -0.89 -0.29 0.00 -0.53 0.00 0.00 54.79 53.21 3dhx n ASP 19 Cb 0.28 -2.14 0.12 0.00 -0.64 0.00 0.00 41.12 38.74 3dhx n ASP 19 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3dhx s VAL 21 N -3.20 1.03 0.18 0.00 -7.23 0.09 -4.78 120.40 106.50 3dhx s VAL 21 Ca 0.63 -0.45 -0.30 0.00 -1.81 0.00 0.00 61.98 60.04 3dhx s VAL 21 Cb -0.15 -0.93 -0.08 0.00 0.56 0.00 0.00 36.38 35.78 3dhx s VAL 21 CO 0.54 0.32 1.16 -2.16 -0.31 0.00 0.00 175.10 174.66 3dhx s PRO 22 N 0.44 4.52 -0.20 4.82 0.04 -1.26 -0.25 135.00 143.11 3dhx s PRO 22 Ca -0.09 1.82 -0.20 0.00 0.04 0.00 0.00 61.00 62.57 3dhx s PRO 22 Cb -0.13 -3.25 -0.03 0.00 0.04 0.00 0.00 34.50 31.13 3dhx s PRO 22 CO 0.02 -0.04 0.59 1.41 0.04 0.00 0.00 177.00 179.03 3dhx s MET 23 N -0.26 4.20 0.06 4.56 1.75 -0.82 -1.77 119.30 127.02 3dhx s MET 23 Ca 0.52 0.55 0.05 0.00 -1.25 0.00 0.00 55.69 55.56 3dhx s MET 23 Cb -0.31 -3.58 -0.04 0.00 2.84 0.00 0.00 34.83 33.74 3dhx s MET 23 CO 0.36 -0.22 -0.08 -0.51 -0.65 0.00 0.00 175.02 173.92 3dhx s LEU 24 N 1.86 3.12 -0.24 4.11 1.43 0.89 -0.93 118.68 128.91 3dhx s LEU 24 Ca 0.27 -0.27 -0.07 0.00 -1.03 0.00 0.00 54.13 53.02 3dhx s LEU 24 Cb -0.16 -1.86 -0.03 0.00 0.03 0.00 0.00 46.19 44.17 3dhx s LEU 24 CO 0.10 0.22 0.07 -0.60 0.23 0.00 0.00 176.35 176.38 3dhx s ARG 25 N -1.87 3.74 -0.13 1.70 3.52 0.92 -1.63 118.95 125.19 3dhx s ARG 25 Ca 0.20 -0.44 -0.05 0.00 -0.13 0.00 0.00 55.73 55.31 3dhx s ARG 25 Cb -0.11 -3.32 -0.04 0.00 -1.56 0.00 0.00 34.95 29.92 3dhx s ARG 25 CO 0.11 -0.08 0.06 -0.51 -0.81 0.00 0.00 175.30 174.07 3dhx s LEU 26 N 1.34 3.86 -0.13 -0.88 1.43 -0.18 -0.77 118.68 123.36 3dhx s LEU 26 Ca 0.05 0.19 0.01 0.00 -1.03 0.00 0.00 54.13 53.35 3dhx s LEU 26 Cb -0.15 -1.94 0.02 0.00 0.03 0.00 0.00 46.19 44.16 3dhx s LEU 26 CO 0.04 0.30 -0.13 -0.70 0.23 0.00 0.00 176.35 176.09 3dhx s GLU 27 N -0.40 2.13 0.10 1.70 2.12 0.29 -1.41 118.70 123.24 3dhx s GLU 27 Ca 0.09 -0.50 -0.20 0.00 0.36 0.00 0.00 54.97 54.72 3dhx s GLU 27 Cb -0.12 -1.95 -0.07 0.00 0.26 0.00 0.00 34.13 32.25 3dhx s GLU 27 CO 0.02 -0.20 0.60 -0.06 -0.54 0.00 0.00 175.26 175.08 3dhx s PHE 28 N 1.39 3.79 -0.15 5.30 0.08 0.02 -1.33 117.98 127.08 3dhx s PHE 28 Ca 0.02 1.30 0.16 0.00 0.12 0.00 0.00 56.93 58.53 3dhx s PHE 28 Cb -0.13 -2.52 0.43 0.00 -0.57 0.00 0.00 43.02 40.23 3dhx s PHE 28 CO -0.08 0.55 1.19 0.25 -0.10 0.00 0.00 175.22 177.04 3dhx n THR 29 N 1.57 1.47 0.00 0.64 -2.24 -1.21 -2.87 114.28 111.63 3dhx n THR 29 Ca -0.09 -2.61 0.00 0.00 -2.27 0.00 0.00 64.05 59.08 3dhx n THR 29 Cb 0.51 0.17 0.00 0.00 -2.10 0.00 0.00 70.33 68.91 3dhx n THR 29 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3dhx n GLY 30 N -0.52 1.54 3.75 3.38 0.00 0.25 -4.97 105.19 108.62 3dhx n GLY 30 Ca 0.17 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 3dhx n GLY 30 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dhx s GLN 31 N -0.13 2.93 0.54 1.61 1.11 -1.21 -4.49 119.66 120.02 3dhx s GLN 31 Ca 0.00 1.93 -0.19 0.00 0.01 0.00 0.00 55.36 57.11 3dhx s GLN 31 Cb 0.00 -1.97 -0.06 0.00 -1.01 0.00 0.00 33.01 29.97 3dhx s GLN 31 CO 0.00 -1.26 1.08 -1.12 0.01 0.00 0.00 175.29 174.00 3dhx s SER 32 N -1.46 5.91 0.44 5.90 0.01 -1.26 -1.33 113.70 121.92 3dhx s SER 32 Ca 0.77 2.02 0.31 0.00 1.31 0.00 0.00 55.95 60.36 3dhx s SER 32 Cb -0.33 -2.56 1.41 0.00 0.21 0.00 0.00 66.02 64.74 3dhx s SER 32 CO 0.36 -1.08 1.92 -0.37 0.41 0.00 0.00 173.24 174.48 3dhx h VAL 33 N 1.15 0.00 0.00 3.43 -1.51 -1.95 -2.29 116.25 115.08 3dhx h VAL 33 Ca -0.49 -0.25 0.00 0.00 -1.23 0.00 0.00 66.70 64.73 3dhx h VAL 33 Cb 1.24 1.08 0.00 0.00 -2.13 0.00 0.00 31.29 31.48 3dhx h VAL 33 CO 0.58 0.00 0.00 0.44 -1.23 0.00 0.00 177.57 177.36 3dhx h ASP 34 N 0.00 0.00 -3.59 4.19 3.32 -1.97 -3.40 116.42 114.98 3dhx h ASP 34 Ca 0.00 0.00 -0.66 0.00 0.02 0.00 0.00 57.03 56.39 3dhx h ASP 34 Cb 0.29 0.00 -0.15 0.00 0.22 0.00 0.00 39.33 39.69 3dhx h ASP 34 CO 0.00 0.00 0.11 0.00 -1.72 0.00 0.00 179.24 177.63 3dhx s ALA 35 N -3.47 3.35 -1.32 3.45 0.00 -0.86 -4.99 121.76 117.92 3dhx s ALA 35 Ca 0.01 -1.21 -0.07 0.00 0.00 0.00 0.00 51.96 50.68 3dhx s ALA 35 Cb 0.08 -3.29 0.13 0.00 0.00 0.00 0.00 23.12 20.04 3dhx s ALA 35 CO 0.31 -1.76 2.23 -0.35 0.00 0.00 0.00 175.76 176.19 3dhx n PRO 36 N 6.22 4.21 -0.02 0.00 -0.04 -1.26 -4.80 135.00 139.32 3dhx n PRO 36 Ca -0.02 -3.42 -0.13 0.00 -0.04 0.00 0.00 63.50 59.89 3dhx n PRO 36 Cb 0.48 -2.74 -0.09 0.00 -0.04 0.00 0.00 33.50 31.11 3dhx n PRO 36 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 3dhx h LEU 37 N 6.45 0.09 -0.77 1.53 3.38 -1.94 0.13 115.31 124.19 3dhx h LEU 37 Ca 0.60 -0.41 -0.09 0.00 0.09 0.00 0.00 57.88 58.07 3dhx h LEU 37 Cb 0.42 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 3dhx h LEU 37 CO 1.55 0.48 -0.07 -0.07 0.09 0.00 0.00 178.44 180.42 3dhx h LEU 38 N -0.30 0.85 -0.54 1.67 3.38 -2.00 -2.28 115.31 116.08 3dhx h LEU 38 Ca 0.01 -0.25 -0.12 0.00 0.09 0.00 0.00 57.88 57.62 3dhx h LEU 38 Cb 0.45 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 3dhx h LEU 38 CO 0.01 0.95 -0.12 0.28 0.09 0.00 0.00 178.44 179.65 3dhx h SER 39 N 0.79 1.05 -0.59 -0.43 0.02 -1.93 -2.34 113.55 110.12 3dhx h SER 39 Ca 0.14 -0.36 0.01 0.00 -0.84 0.00 0.00 61.79 60.74 3dhx h SER 39 Cb 0.57 -0.29 -0.03 0.00 0.14 0.00 0.00 62.40 62.79 3dhx h SER 39 CO 0.03 1.16 0.38 -0.08 -1.14 0.00 0.00 176.83 177.19 3dhx h GLU 40 N 0.92 0.75 -0.64 3.45 4.57 -0.95 -3.06 114.58 119.62 3dhx h GLU 40 Ca 0.14 -0.04 -0.03 0.00 -1.18 0.00 0.00 59.36 58.25 3dhx h GLU 40 Cb 0.70 -0.17 -0.03 0.00 -0.16 0.00 0.00 28.75 29.09 3dhx h GLU 40 CO 0.05 0.49 0.28 1.79 -1.18 0.00 0.00 179.01 180.45 3dhx h THR 41 N 0.77 1.21 -0.96 0.32 1.35 -1.20 0.08 112.91 114.48 3dhx h THR 41 Ca 0.22 -0.63 0.07 0.00 -0.55 0.00 0.00 66.41 65.52 3dhx h THR 41 Cb -0.06 0.42 -0.07 0.00 -1.73 0.00 0.00 68.15 66.72 3dhx h THR 41 CO -0.06 0.26 0.62 0.00 -0.25 0.00 0.00 175.52 176.09 3dhx h ALA 42 N 1.41 1.48 0.01 6.62 0.00 -1.33 0.80 119.26 128.24 3dhx h ALA 42 Ca 0.22 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 55.01 3dhx h ALA 42 Cb 0.13 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3dhx h ALA 42 CO -0.03 0.37 -0.53 0.00 0.00 0.00 0.00 179.25 179.06 3dhx h ARG 43 N 1.08 0.01 -0.79 0.00 3.08 -1.42 -2.67 114.38 113.67 3dhx h ARG 43 Ca 0.42 -0.02 -0.03 0.00 0.07 0.00 0.00 59.98 60.41 3dhx h ARG 43 Cb 0.23 0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.26 3dhx h ARG 43 CO -0.17 1.01 0.36 -0.09 -1.07 0.00 0.00 179.97 180.01 3dhx h ARG 44 N -0.96 1.16 -0.01 0.04 2.43 -1.02 -3.22 114.38 112.79 3dhx h ARG 44 Ca -0.14 -0.18 0.00 0.00 -0.81 0.00 0.00 59.98 58.84 3dhx h ARG 44 Cb 1.15 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 30.50 3dhx h ARG 44 CO -0.07 0.91 -0.00 1.19 -1.51 0.00 0.00 179.97 180.48 3dhx n PHE 45 N -4.33 0.00 -3.74 2.20 3.72 0.27 -4.99 117.46 110.59 3dhx n PHE 45 Ca 0.07 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.24 3dhx n PHE 45 Cb 0.15 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.73 3dhx n PHE 45 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 3dhx n ASN 46 N 0.42 -2.31 -4.56 4.37 5.15 -1.01 -4.75 115.26 112.58 3dhx n ASN 46 Ca 0.04 -0.79 -0.24 0.00 -0.60 0.00 0.00 54.58 52.99 3dhx n ASN 46 Cb 0.19 -4.09 -0.09 0.00 -0.53 0.00 0.00 39.78 35.27 3dhx n ASN 46 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 3dhx s VAL 47 N -3.55 2.99 -0.10 3.44 -7.23 -1.21 -4.73 120.40 110.01 3dhx s VAL 47 Ca 0.19 -2.07 -0.01 0.00 -1.81 0.00 0.00 61.98 58.28 3dhx s VAL 47 Cb -0.09 -2.57 -0.03 0.00 0.56 0.00 0.00 36.38 34.25 3dhx s VAL 47 CO 0.81 -0.33 -0.06 0.20 -0.31 0.00 0.00 175.10 175.40 3dhx s ASN 48 N -3.44 4.65 -0.42 4.85 0.01 -0.38 -4.13 114.94 116.08 3dhx s ASN 48 Ca 0.29 -0.08 -0.07 0.00 -0.71 0.00 0.00 52.86 52.30 3dhx s ASN 48 Cb -0.06 -1.42 0.09 0.00 0.41 0.00 0.00 41.25 40.27 3dhx s ASN 48 CO 0.17 0.28 0.24 0.20 -1.51 0.00 0.00 177.10 176.48 3dhx s ASN 49 N -0.32 5.48 -0.44 -1.22 0.02 -1.26 -1.07 114.94 116.12 3dhx s ASN 49 Ca 0.05 -1.72 -0.19 0.00 -1.02 0.00 0.00 52.86 49.98 3dhx s ASN 49 Cb -0.13 -1.92 0.03 0.00 0.02 0.00 0.00 41.25 39.25 3dhx s ASN 49 CO 0.02 -0.55 0.53 0.20 0.02 0.00 0.00 177.10 177.33 3dhx s ASN 50 N 2.07 6.24 -0.01 -1.22 0.02 -0.50 -4.95 114.94 116.59 3dhx s ASN 50 Ca 0.04 -0.64 -0.30 0.00 -1.02 0.00 0.00 52.86 50.94 3dhx s ASN 50 Cb -0.23 -2.26 -0.05 0.00 0.02 0.00 0.00 41.25 38.72 3dhx s ASN 50 CO -0.01 -0.70 1.43 -0.63 0.02 0.00 0.00 177.10 177.22 3dhx s ILE 51 N 2.42 3.69 -0.16 0.60 1.01 -1.26 -1.54 121.20 125.95 3dhx s ILE 51 Ca 0.15 1.05 -0.19 0.00 0.00 0.00 0.00 60.65 61.66 3dhx s ILE 51 Cb -0.17 -3.67 -0.16 0.00 0.01 0.00 0.00 42.46 38.47 3dhx s ILE 51 CO 0.15 -0.02 0.29 0.40 0.00 0.00 0.00 174.94 175.76 3dhx h ILE 52 N 5.01 0.91 -3.19 2.92 2.04 -0.24 -3.48 117.51 121.47 3dhx h ILE 52 Ca -0.38 -1.88 0.00 0.00 1.00 0.00 0.00 64.86 63.61 3dhx h ILE 52 Cb 1.18 1.91 -0.09 0.00 -0.74 0.00 0.00 36.82 39.08 3dhx h ILE 52 CO 0.91 0.31 0.11 -0.94 0.00 0.00 0.00 178.15 178.54 3dhx s SER 53 N -6.30 -0.30 -0.08 1.72 1.04 -1.10 -4.99 113.70 103.69 3dhx s SER 53 Ca -0.20 -0.47 -0.25 0.00 0.48 0.00 0.00 55.95 55.51 3dhx s SER 53 Cb 0.02 0.63 0.06 0.00 0.10 0.00 0.00 66.02 66.82 3dhx s SER 53 CO 0.48 -1.13 0.58 0.00 0.98 0.00 0.00 173.24 174.14 3dhx s ALA 54 N -3.88 -1.48 -0.53 5.32 0.00 -1.26 -1.05 121.76 118.88 3dhx s ALA 54 Ca 0.09 1.19 0.04 0.00 0.00 0.00 0.00 51.96 53.28 3dhx s ALA 54 Cb -0.02 -0.22 0.17 0.00 0.00 0.00 0.00 23.12 23.04 3dhx s ALA 54 CO -0.01 -0.32 0.39 -0.65 0.00 0.00 0.00 175.76 175.17 3dhx s GLN 55 N -0.86 1.53 -0.27 0.00 -1.52 0.47 -5.00 119.66 114.01 3dhx s GLN 55 Ca -0.09 -2.58 -0.07 0.00 -1.95 0.00 0.00 55.36 50.67 3dhx s GLN 55 Cb -0.02 -2.24 -0.01 0.00 -0.22 0.00 0.00 33.01 30.52 3dhx s GLN 55 CO 0.06 -1.34 0.07 -1.64 -0.25 0.00 0.00 175.29 172.20 3dhx s MET 56 N -0.51 3.44 -0.08 2.91 -1.94 -1.26 -1.14 119.30 120.72 3dhx s MET 56 Ca 0.29 -0.62 -0.05 0.00 -1.71 0.00 0.00 55.69 53.60 3dhx s MET 56 Cb -0.01 -3.34 -0.04 0.00 2.01 0.00 0.00 34.83 33.45 3dhx s MET 56 CO -0.18 -0.29 0.13 -0.51 -0.01 0.00 0.00 175.02 174.16 3dhx s ASP 57 N 1.57 6.19 -0.62 3.03 1.01 -0.47 -4.99 116.67 122.40 3dhx s ASP 57 Ca 0.05 0.38 -0.13 0.00 0.71 0.00 0.00 52.55 53.56 3dhx s ASP 57 Cb -0.16 -1.95 0.16 0.00 1.01 0.00 0.00 42.92 41.98 3dhx s ASP 57 CO 0.03 0.36 0.54 -0.47 0.21 0.00 0.00 175.17 175.84 3dhx s TYR 58 N -1.09 3.45 -0.05 4.23 5.04 -1.26 -1.73 117.35 125.94 3dhx s TYR 58 Ca 0.18 -1.73 0.04 0.00 -2.44 0.00 0.00 57.07 53.12 3dhx s TYR 58 Cb -0.12 -3.70 -0.00 0.00 0.35 0.00 0.00 41.96 38.49 3dhx s TYR 58 CO 0.08 -0.99 -0.17 0.00 -1.34 0.00 0.00 175.55 173.12 3dhx s ALA 59 N 1.00 1.55 -1.84 3.97 0.00 -0.30 -4.63 121.76 121.52 3dhx s ALA 59 Ca 0.09 -0.67 0.00 0.00 0.00 0.00 0.00 51.96 51.38 3dhx s ALA 59 Cb -0.23 -0.55 0.00 0.00 0.00 0.00 0.00 23.12 22.35 3dhx s ALA 59 CO -0.02 0.25 0.00 0.41 0.00 0.00 0.00 175.76 176.40 3dhx n GLY 60 N 3.29 0.73 2.29 0.00 0.00 -1.26 -1.90 105.19 108.34 3dhx n GLY 60 Ca -0.19 -0.09 -0.03 0.00 0.00 0.00 0.00 46.02 45.71 3dhx n GLY 60 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dhx n GLY 61 N -0.82 0.57 3.03 -0.02 0.00 -1.26 -4.99 105.19 101.69 3dhx n GLY 61 Ca -0.21 -0.28 -0.19 0.00 0.00 0.00 0.00 46.02 45.34 3dhx n GLY 61 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3dhx n VAL 62 N -2.71 0.00 -3.90 1.61 0.24 -0.80 -4.72 118.33 108.05 3dhx n VAL 62 Ca -0.03 -2.28 -0.36 0.00 -2.04 0.00 0.00 64.34 59.63 3dhx n VAL 62 Cb 0.20 1.11 -0.13 0.00 -1.47 0.00 0.00 33.84 33.56 3dhx n VAL 62 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3dhx s LYS 63 N -3.29 3.57 -0.08 7.34 1.02 -0.44 -1.15 119.74 126.72 3dhx s LYS 63 Ca 0.36 -0.53 -0.01 0.00 0.02 0.00 0.00 55.97 55.81 3dhx s LYS 63 Cb 0.02 -3.16 0.03 0.00 -0.52 0.00 0.00 37.83 34.19 3dhx s LYS 63 CO 0.25 -0.12 -0.03 -0.06 -0.92 0.00 0.00 175.35 174.48 3dhx s PHE 64 N 1.36 0.90 -4.74 3.18 0.08 -0.71 0.85 117.98 118.90 3dhx s PHE 64 Ca 0.05 -0.33 0.00 0.00 0.12 0.00 0.00 56.93 56.77 3dhx s PHE 64 Cb -0.15 -0.90 0.00 0.00 -0.57 0.00 0.00 43.02 41.40 3dhx s PHE 64 CO 0.01 -0.36 0.00 0.41 -0.10 0.00 0.00 175.22 175.18 3dhx n GLY 65 N 4.95 -0.72 3.24 4.36 0.00 -1.14 -1.36 105.19 114.52 3dhx n GLY 65 Ca -0.11 -1.12 -0.23 0.00 0.00 0.00 0.00 46.02 44.56 3dhx n GLY 65 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3dhx s ILE 66 N -3.00 1.51 0.01 -0.61 -1.09 -0.29 -0.80 121.20 116.93 3dhx s ILE 66 Ca 0.00 -1.33 0.00 0.00 -2.23 0.00 0.00 60.65 57.09 3dhx s ILE 66 Cb 0.00 -1.36 -0.01 0.00 -1.58 0.00 0.00 42.46 39.51 3dhx s ILE 66 CO 0.00 -0.01 -0.02 -0.04 -1.23 0.00 0.00 174.94 173.64 3dhx s MET 67 N -1.58 0.18 -0.15 2.79 -1.94 -0.50 -0.39 119.30 117.70 3dhx s MET 67 Ca 0.04 -0.25 -0.06 0.00 -1.71 0.00 0.00 55.69 53.71 3dhx s MET 67 Cb -0.09 -0.04 -0.04 0.00 2.01 0.00 0.00 34.83 36.67 3dhx s MET 67 CO 0.03 0.00 0.05 -0.51 -0.01 0.00 0.00 175.02 174.58 3dhx s LEU 68 N -0.54 3.80 0.12 -0.03 1.43 -0.22 -1.01 118.68 122.24 3dhx s LEU 68 Ca -0.05 0.13 -0.01 0.00 -1.03 0.00 0.00 54.13 53.17 3dhx s LEU 68 Cb -0.04 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 3dhx s LEU 68 CO -0.00 0.24 0.05 0.42 0.23 0.00 0.00 176.35 177.28 3dhx s THR 69 N -0.04 0.12 0.15 5.49 -4.23 -0.65 0.55 115.64 117.03 3dhx s THR 69 Ca 0.06 -1.89 0.05 0.00 -1.18 0.00 0.00 61.69 58.73 3dhx s THR 69 Cb -0.12 -1.97 -0.04 0.00 1.34 0.00 0.00 72.50 71.71 3dhx s THR 69 CO 0.01 -0.54 0.08 -1.61 -0.54 0.00 0.00 174.62 172.02 3dhx s GLU 70 N -4.03 2.74 -0.14 3.99 2.02 -0.59 -0.08 118.70 122.61 3dhx s GLU 70 Ca 0.22 -0.91 0.00 0.00 0.02 0.00 0.00 54.97 54.30 3dhx s GLU 70 Cb 0.07 -2.57 0.02 0.00 0.10 0.00 0.00 34.13 31.76 3dhx s GLU 70 CO 0.00 0.49 -0.13 1.41 0.02 0.00 0.00 175.26 177.05 3dhx s MET 71 N -2.91 2.19 -0.12 1.61 1.75 -0.73 -1.41 119.30 119.69 3dhx s MET 71 Ca 0.29 -0.52 -0.02 0.00 -1.25 0.00 0.00 55.69 54.20 3dhx s MET 71 Cb -0.10 -2.01 -0.03 0.00 2.84 0.00 0.00 34.83 35.53 3dhx s MET 71 CO 0.21 -0.22 -0.05 -1.01 -0.65 0.00 0.00 175.02 173.30 3dhx s HIS 72 N 1.46 2.99 -4.26 4.11 3.76 -0.23 -4.10 115.29 119.01 3dhx s HIS 72 Ca 0.04 -0.17 0.00 0.00 -0.15 0.00 0.00 55.06 54.77 3dhx s HIS 72 Cb -0.13 -1.85 0.00 0.00 1.11 0.00 0.00 32.58 31.71 3dhx s HIS 72 CO -0.09 0.12 0.00 0.41 -0.85 0.00 0.00 174.74 174.33 3dhx n GLY 73 N 2.97 -2.66 3.70 -2.22 0.00 -1.26 -1.25 105.19 104.47 3dhx n GLY 73 Ca -0.18 -1.28 -0.31 0.00 0.00 0.00 0.00 46.02 44.26 3dhx n GLY 73 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3dhx s THR 74 N -2.02 2.56 0.17 2.61 -4.23 -1.26 -4.77 115.64 108.70 3dhx s THR 74 Ca 0.00 0.18 -0.14 0.00 -1.18 0.00 0.00 61.69 60.55 3dhx s THR 74 Cb 0.00 -2.41 0.06 0.00 1.34 0.00 0.00 72.50 71.49 3dhx s THR 74 CO 0.00 -0.24 1.82 -0.61 -0.54 0.00 0.00 174.62 175.05 3dhx h GLN 75 N -1.64 0.69 -0.48 3.99 4.15 -1.99 -0.48 115.11 119.35 3dhx h GLN 75 Ca -0.45 -0.05 -0.00 0.00 0.77 0.00 0.00 58.65 58.91 3dhx h GLN 75 Cb 1.26 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 28.78 3dhx h GLN 75 CO 0.47 0.47 0.29 0.37 -1.93 0.00 0.00 178.83 178.50 3dhx h GLN 76 N 0.69 0.66 -0.69 1.69 4.15 -2.00 -2.54 115.11 117.08 3dhx h GLN 76 Ca 0.19 -0.06 -0.05 0.00 0.77 0.00 0.00 58.65 59.50 3dhx h GLN 76 Cb -0.05 -0.14 -0.03 0.00 0.21 0.00 0.00 27.48 27.47 3dhx h GLN 76 CO -0.04 0.49 0.25 -0.44 -1.93 0.00 0.00 178.83 177.17 3dhx h ASP 77 N 0.64 0.98 0.05 -0.69 3.32 -1.79 -2.14 116.42 116.79 3dhx h ASP 77 Ca 0.17 -0.19 -0.00 0.00 0.02 0.00 0.00 57.03 57.03 3dhx h ASP 77 Cb 0.01 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 39.30 3dhx h ASP 77 CO -0.03 0.90 -0.02 0.74 -1.72 0.00 0.00 179.24 179.11 3dhx h THR 78 N 1.00 1.05 -0.80 0.35 2.02 -1.04 -0.63 112.91 114.87 3dhx h THR 78 Ca 0.23 -0.33 0.02 0.00 0.77 0.00 0.00 66.41 67.09 3dhx h THR 78 Cb 0.25 1.27 -0.04 0.00 -1.74 0.00 0.00 68.15 67.89 3dhx h THR 78 CO -0.01 0.08 0.52 1.56 0.37 0.00 0.00 175.52 178.04 3dhx h GLN 79 N -0.21 1.03 -0.35 6.66 4.20 -1.44 -0.96 115.11 124.03 3dhx h GLN 79 Ca -0.01 -0.06 -0.12 0.00 0.06 0.00 0.00 58.65 58.52 3dhx h GLN 79 Cb 0.19 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 27.72 3dhx h GLN 79 CO 0.01 0.68 -0.27 0.00 -0.67 0.00 0.00 178.83 178.58 3dhx h ALA 80 N 1.31 0.86 -0.14 3.87 0.00 -1.30 -1.62 119.26 122.24 3dhx h ALA 80 Ca 0.30 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.77 3dhx h ALA 80 Cb -0.08 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 3dhx h ALA 80 CO -0.08 0.63 -0.13 0.00 0.00 0.00 0.00 179.25 179.68 3dhx h ALA 81 N 1.06 0.20 -0.18 0.00 0.00 -0.75 -1.65 119.26 117.94 3dhx h ALA 81 Ca 0.08 -0.31 0.04 0.00 0.00 0.00 0.00 54.91 54.72 3dhx h ALA 81 Cb 0.78 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 3dhx h ALA 81 CO 0.06 0.07 -0.10 0.82 0.00 0.00 0.00 179.25 180.10 3dhx h ILE 82 N -0.05 0.69 -0.85 0.00 2.04 -1.15 0.01 117.51 118.20 3dhx h ILE 82 Ca 0.02 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.86 3dhx h ILE 82 Cb 0.65 0.69 -0.04 0.00 -0.74 0.00 0.00 36.82 37.38 3dhx h ILE 82 CO 0.03 0.00 0.45 0.00 0.00 0.00 0.00 178.15 178.64 3dhx h ALA 83 N 1.06 1.09 -0.48 1.87 0.00 -1.29 -1.65 119.26 119.85 3dhx h ALA 83 Ca 0.10 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 3dhx h ALA 83 Cb 0.24 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3dhx h ALA 83 CO -0.24 0.61 0.12 2.35 0.00 0.00 0.00 179.25 182.09 3dhx h TRP 84 N 1.19 0.81 -0.32 0.00 7.01 -1.09 0.11 115.95 123.65 3dhx h TRP 84 Ca 0.30 -0.10 0.06 0.00 2.11 0.00 0.00 58.89 61.26 3dhx h TRP 84 Cb 0.05 -0.23 -0.05 0.00 -2.10 0.00 0.00 29.16 26.82 3dhx h TRP 84 CO 0.01 0.73 -0.02 -0.07 -2.79 0.00 0.00 178.44 176.30 3dhx h LEU 85 N 0.66 -0.17 -0.92 0.65 3.38 -0.76 -1.98 115.31 116.16 3dhx h LEU 85 Ca 0.15 0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.19 3dhx h LEU 85 Cb 0.33 0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.18 3dhx h LEU 85 CO 0.00 -0.05 0.54 1.56 0.09 0.00 0.00 178.44 180.58 3dhx h GLN 86 N 0.07 1.27 0.00 1.13 4.20 -1.13 -1.70 115.11 118.94 3dhx h GLN 86 Ca 0.16 -0.13 -0.00 0.00 0.06 0.00 0.00 58.65 58.74 3dhx h GLN 86 Cb 0.22 -0.26 -0.00 0.00 0.30 0.00 0.00 27.48 27.74 3dhx h GLN 86 CO -0.28 0.90 -0.01 1.49 -0.67 0.00 0.00 178.83 180.26 3dhx h GLU 87 N 1.28 0.00 -0.65 1.46 4.81 -0.36 0.34 114.58 121.46 3dhx h GLU 87 Ca 0.33 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.56 3dhx h GLU 87 Cb -0.03 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.35 3dhx h GLU 87 CO -0.06 0.01 0.00 0.72 -0.73 0.00 0.00 179.01 178.95 3dhx n HIS 88 N -3.51 1.42 -1.69 0.92 8.25 -0.70 -4.94 115.22 114.96 3dhx n HIS 88 Ca -0.03 -0.52 -0.15 0.00 -0.26 0.00 0.00 57.72 56.76 3dhx n HIS 88 Cb 0.09 -0.31 -0.05 0.00 1.12 0.00 0.00 29.99 30.84 3dhx n HIS 88 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3dhx n HIS 89 N 0.68 -0.21 -2.62 4.41 8.25 0.11 -4.99 115.22 120.86 3dhx n HIS 89 Ca 0.21 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.24 3dhx n HIS 89 Cb 0.86 -2.84 -0.02 0.00 1.12 0.00 0.00 29.99 29.11 3dhx n HIS 89 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3dhx s VAL 90 N -2.63 4.51 0.25 1.59 1.01 -0.86 -4.51 120.40 119.76 3dhx s VAL 90 Ca 0.00 1.77 -0.30 0.00 0.00 0.00 0.00 61.98 63.45 3dhx s VAL 90 Cb 0.00 -4.35 -0.09 0.00 0.00 0.00 0.00 36.38 31.94 3dhx s VAL 90 CO 0.00 -0.39 1.30 -0.54 0.00 0.00 0.00 175.10 175.47 3dhx s LYS 91 N 3.58 4.39 -0.10 2.72 1.02 -0.45 -3.53 119.74 127.37 3dhx s LYS 91 Ca 0.46 2.10 0.00 0.00 0.02 0.00 0.00 55.97 58.56 3dhx s LYS 91 Cb -0.14 -3.15 0.02 0.00 -0.52 0.00 0.00 37.83 34.05 3dhx s LYS 91 CO 0.14 -0.20 -0.09 0.08 -0.92 0.00 0.00 175.35 174.36 3dhx s VAL 92 N -0.44 1.04 -0.16 3.17 1.01 -1.26 -0.55 120.40 123.21 3dhx s VAL 92 Ca 0.53 -0.34 0.00 0.00 0.00 0.00 0.00 61.98 62.18 3dhx s VAL 92 Cb -0.38 -1.03 0.00 0.00 0.00 0.00 0.00 36.38 34.98 3dhx s VAL 92 CO 0.44 0.36 -0.16 -0.70 0.00 0.00 0.00 175.10 175.04 3dhx s GLU 93 N 1.39 3.18 -0.48 2.72 2.12 0.05 -4.97 118.70 122.70 3dhx s GLU 93 Ca -0.01 -0.76 -0.28 0.00 0.36 0.00 0.00 54.97 54.27 3dhx s GLU 93 Cb -0.13 -2.63 0.01 0.00 0.26 0.00 0.00 34.13 31.64 3dhx s GLU 93 CO -0.05 -0.04 1.38 0.08 -0.54 0.00 0.00 175.26 176.09 3dhx s VAL 94 N 0.95 3.89 -0.48 3.70 1.01 -1.26 -0.05 120.40 128.16 3dhx s VAL 94 Ca -0.03 0.85 0.26 0.00 0.00 0.00 0.00 61.98 63.06 3dhx s VAL 94 Cb -0.15 -4.35 0.30 0.00 0.00 0.00 0.00 36.38 32.19 3dhx s VAL 94 CO -0.03 -0.96 1.76 -0.07 0.00 0.00 0.00 175.10 175.81 3dhx h LEU 95 N 12.47 0.00 0.00 3.92 3.38 -1.39 -3.49 115.31 130.20 3dhx h LEU 95 Ca -0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.70 3dhx h LEU 95 Cb 1.09 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.84 3dhx h LEU 95 CO 1.13 0.00 0.00 0.61 0.09 0.00 0.00 178.44 180.27 3dhx n GLY 96 N 0.68 0.03 3.11 0.83 0.00 -1.25 -4.83 105.19 103.76 3dhx n GLY 96 Ca 0.03 -1.54 -0.20 0.00 0.00 0.00 0.00 46.02 44.32 3dhx n GLY 96 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3dhx s TYR 97 N -2.75 1.15 0.34 1.61 2.02 0.17 -1.95 117.35 117.94 3dhx s TYR 97 Ca 0.00 -0.29 0.07 0.00 -0.37 0.00 0.00 57.07 56.47 3dhx s TYR 97 Cb 0.00 -0.71 -0.07 0.00 -0.40 0.00 0.00 41.96 40.79 3dhx s TYR 97 CO 0.00 0.01 -0.02 0.14 -1.57 0.00 0.00 175.55 174.11 3dhx s VAL 98 N -0.61 1.75 0.21 0.71 -7.23 0.65 -1.19 120.40 114.69 3dhx s VAL 98 Ca 0.03 -2.08 -0.30 0.00 -1.81 0.00 0.00 61.98 57.82 3dhx s VAL 98 Cb -0.06 -2.72 -0.09 0.00 0.56 0.00 0.00 36.38 34.07 3dhx s VAL 98 CO 0.00 -0.13 1.30 -0.76 -0.31 0.00 0.00 175.10 175.20 3dhx s LEU 99 N -3.56 4.42 0.00 1.32 2.01 -1.26 -0.73 118.68 120.89 3dhx s LEU 99 Ca 0.33 2.42 0.00 0.00 0.01 0.00 0.00 54.13 56.89 3dhx s LEU 99 Cb 0.06 -3.61 0.00 0.00 0.01 0.00 0.00 46.19 42.65 3dhx s LEU 99 CO 0.15 -0.51 0.00 -1.84 1.01 0.00 0.00 176.35 175.16