#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1de1 s PHE 2 N 0.00 2.49 -0.13 1.12 0.40 -0.75 -3.88 117.98 117.23 1de1 s PHE 2 Ca 0.00 1.54 0.00 0.00 -0.60 0.00 0.00 56.93 57.87 1de1 s PHE 2 Cb 0.00 -3.36 0.02 0.00 0.51 0.00 0.00 43.02 40.19 1de1 s PHE 2 CO 0.00 -1.94 -0.11 0.15 0.70 0.00 0.00 175.22 174.02 1de1 s LYS 3 N -3.50 1.90 -0.16 0.44 3.01 -0.55 -0.53 119.74 120.36 1de1 s LYS 3 Ca 0.74 -0.40 -0.05 0.00 -1.01 0.00 0.00 55.97 55.24 1de1 s LYS 3 Cb -0.26 -1.83 -0.03 0.00 -1.01 0.00 0.00 37.83 34.70 1de1 s LYS 3 CO 0.33 -0.24 0.00 0.08 0.51 0.00 0.00 175.35 176.04 1de1 s VAL 4 N 1.56 4.28 -0.49 3.17 1.01 -0.99 0.12 120.40 129.06 1de1 s VAL 4 Ca 0.04 -0.22 -0.10 0.00 0.00 0.00 0.00 61.98 61.70 1de1 s VAL 4 Cb -0.13 -2.89 0.12 0.00 0.00 0.00 0.00 36.38 33.49 1de1 s VAL 4 CO -0.09 0.49 0.37 -0.31 0.00 0.00 0.00 175.10 175.56 1de1 s TYR 5 N 0.25 3.43 0.00 5.22 1.51 0.48 -0.97 117.35 127.27 1de1 s TYR 5 Ca 0.00 -1.87 0.00 0.00 -1.01 0.00 0.00 57.07 54.19 1de1 s TYR 5 Cb -0.13 -3.52 0.00 0.00 -0.11 0.00 0.00 41.96 38.20 1de1 s TYR 5 CO 0.02 -0.99 0.00 0.41 -1.11 0.00 0.00 175.55 173.88 1de1 n GLY 6 N 4.86 3.06 3.41 0.71 0.00 -0.96 0.12 105.19 116.38 1de1 n GLY 6 Ca -0.07 -0.05 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 1de1 n GLY 6 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1de1 s TYR 7 N 0.43 2.41 -1.56 1.61 2.02 -1.26 -2.00 117.35 119.00 1de1 s TYR 7 Ca 0.00 -0.34 0.11 0.00 -0.37 0.00 0.00 57.07 56.47 1de1 s TYR 7 Cb 0.00 -1.36 0.38 0.00 -0.40 0.00 0.00 41.96 40.59 1de1 s TYR 7 CO 0.00 0.27 1.26 -3.47 -1.57 0.00 0.00 175.55 172.03 1de1 n ASP 8 N 1.29 2.59 0.00 2.29 -0.08 -1.26 -4.87 116.55 116.50 1de1 n ASP 8 Ca -0.17 -2.16 0.00 0.00 -1.51 0.00 0.00 54.79 50.95 1de1 n ASP 8 Cb 0.52 -0.37 0.00 0.00 2.34 0.00 0.00 41.12 43.61 1de1 n ASP 8 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1de1 n SER 9 N 0.57 -2.06 -0.07 1.67 2.88 -1.12 -4.86 113.62 110.63 1de1 n SER 9 Ca 0.14 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.62 1de1 n SER 9 Cb 0.47 -1.35 -0.03 0.00 -0.75 0.00 0.00 64.21 62.55 1de1 n SER 9 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1de1 h ASN 10 N 0.00 0.00 0.54 -3.46 4.21 -1.97 -3.41 115.58 111.49 1de1 h ASN 10 Ca 0.00 -0.13 -0.21 0.00 1.21 0.00 0.00 56.30 57.17 1de1 h ASN 10 Cb 0.20 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.36 1de1 h ASN 10 CO 0.00 0.76 -1.62 -0.38 -1.29 0.00 0.00 177.43 174.90 1de1 n ILE 11 N -4.65 1.26 -3.95 2.81 5.41 -1.26 -4.93 119.36 114.04 1de1 n ILE 11 Ca -0.07 -0.73 -0.11 0.00 1.00 0.00 0.00 62.75 62.84 1de1 n ILE 11 Cb 0.23 -0.75 -0.12 0.00 -0.71 0.00 0.00 39.64 38.28 1de1 n ILE 11 CO 0.00 0.00 0.00 -2.28 0.00 0.00 0.00 176.55 174.27 1de1 s HIS 12 N -2.82 0.19 0.75 1.39 2.46 -1.26 -4.93 115.29 111.06 1de1 s HIS 12 Ca -0.04 -0.28 -0.12 0.00 0.47 0.00 0.00 55.06 55.09 1de1 s HIS 12 Cb 0.08 -0.13 0.05 0.00 -0.13 0.00 0.00 32.58 32.45 1de1 s HIS 12 CO 0.82 -0.09 1.11 -1.59 -2.47 0.00 0.00 174.74 172.52 1de1 s LYS 13 N -0.78 2.29 -0.31 2.88 0.00 -1.26 -2.80 119.74 119.76 1de1 s LYS 13 Ca -0.08 1.31 -0.11 0.00 0.00 0.00 0.00 55.97 57.09 1de1 s LYS 13 Cb -0.05 -1.89 0.19 0.00 0.00 0.00 0.00 37.83 36.07 1de1 s LYS 13 CO -0.00 -1.63 1.06 0.00 0.00 0.00 0.00 175.35 174.78 1de1 h VAL 15 N 4.03 1.55 0.00 0.00 -1.51 -1.99 -3.24 116.25 115.10 1de1 h VAL 15 Ca -0.07 -3.22 -0.03 0.00 -1.23 0.00 0.00 66.70 62.15 1de1 h VAL 15 Cb 1.20 2.85 -0.00 0.00 -2.13 0.00 0.00 31.29 33.21 1de1 h VAL 15 CO -0.10 0.91 -0.17 1.88 -1.23 0.00 0.00 177.57 178.87 1de1 h TYR 16 N 0.03 0.00 0.25 5.19 0.05 -2.00 -3.13 116.97 117.36 1de1 h TYR 16 Ca -0.09 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.68 1de1 h TYR 16 Cb 1.87 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.61 1de1 h TYR 16 CO 0.03 0.17 -0.12 0.00 -1.05 0.00 0.00 178.16 177.18 1de1 h ASP 18 N -0.46 0.00 -0.01 0.00 3.32 -1.67 -2.03 116.42 115.57 1de1 h ASP 18 Ca -0.03 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 1de1 h ASP 18 Cb 0.35 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.90 1de1 h ASP 18 CO 0.06 0.00 -0.02 0.78 -1.72 0.00 0.00 179.24 178.33 1de1 h ASN 19 N 0.00 0.04 -0.49 6.45 2.35 -1.48 -2.59 115.58 119.86 1de1 h ASN 19 Ca 0.14 -0.56 0.08 0.00 -0.55 0.00 0.00 56.30 55.41 1de1 h ASN 19 Cb 0.66 -0.01 -0.07 0.00 0.05 0.00 0.00 38.32 38.95 1de1 h ASN 19 CO -0.00 0.59 0.12 0.00 -1.65 0.00 0.00 177.43 176.49 1de1 h ALA 20 N 0.45 0.57 0.28 -0.83 0.00 -0.96 0.17 119.26 118.94 1de1 h ALA 20 Ca 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 1de1 h ALA 20 Cb 0.58 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.48 1de1 h ALA 20 CO 0.00 -0.28 -0.15 -0.22 0.00 0.00 0.00 179.25 178.60 1de1 h LYS 21 N 0.27 -0.38 -0.90 0.00 1.63 -1.56 -1.08 116.57 114.55 1de1 h LYS 21 Ca 0.25 0.03 0.06 0.00 -0.85 0.00 0.00 60.65 60.13 1de1 h LYS 21 Cb 0.31 0.09 -0.06 0.00 -0.60 0.00 0.00 32.23 31.97 1de1 h LYS 21 CO -0.30 -0.26 0.57 -0.09 -3.45 0.00 0.00 179.45 175.92 1de1 h ARG 22 N -0.40 1.01 0.33 1.90 1.12 -1.03 -0.32 114.38 116.98 1de1 h ARG 22 Ca -0.03 -0.06 -0.01 0.00 -1.11 0.00 0.00 59.98 58.77 1de1 h ARG 22 Cb 0.32 -0.23 -0.01 0.00 -0.01 0.00 0.00 29.97 30.04 1de1 h ARG 22 CO 0.05 0.67 -0.22 1.25 -3.11 0.00 0.00 179.97 178.60 1de1 h LEU 23 N 1.04 -0.57 -0.45 3.80 6.46 -0.35 -0.01 115.31 125.23 1de1 h LEU 23 Ca 0.39 0.04 0.04 0.00 -0.12 0.00 0.00 57.88 58.23 1de1 h LEU 23 Cb 0.15 0.18 -0.04 0.00 -0.73 0.00 0.00 40.66 40.22 1de1 h LEU 23 CO -0.17 -0.35 0.21 -0.07 -0.62 0.00 0.00 178.44 177.45 1de1 h LEU 24 N -0.54 0.29 -1.30 2.25 3.38 -0.79 0.57 115.31 119.17 1de1 h LEU 24 Ca -0.03 0.03 0.06 0.00 0.09 0.00 0.00 57.88 58.03 1de1 h LEU 24 Cb 0.46 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.14 1de1 h LEU 24 CO 0.02 0.21 0.51 0.74 0.09 0.00 0.00 178.44 180.01 1de1 h THR 25 N 0.42 1.05 0.00 0.22 2.02 -0.83 0.25 112.91 116.05 1de1 h THR 25 Ca 0.20 -0.30 -0.18 0.00 0.77 0.00 0.00 66.41 66.90 1de1 h THR 25 Cb 0.12 0.11 -0.03 0.00 -1.74 0.00 0.00 68.15 66.62 1de1 h THR 25 CO -0.15 0.16 -0.86 0.58 0.37 0.00 0.00 175.52 175.61 1de1 h VAL 26 N 0.86 1.58 0.00 3.16 2.07 0.20 -3.14 116.25 120.98 1de1 h VAL 26 Ca 0.33 -2.99 0.00 0.00 0.82 0.00 0.00 66.70 64.86 1de1 h VAL 26 Cb 0.21 2.63 0.00 0.00 -1.52 0.00 0.00 31.29 32.61 1de1 h VAL 26 CO -0.11 0.84 0.00 0.11 0.02 0.00 0.00 177.57 178.43 1de1 h LYS 27 N 0.00 0.00 -3.57 1.57 1.79 0.16 -3.48 116.57 113.05 1de1 h LYS 27 Ca -0.01 0.00 -0.09 0.00 -2.18 0.00 0.00 60.65 58.37 1de1 h LYS 27 Cb 1.56 0.00 0.06 0.00 -1.58 0.00 0.00 32.23 32.27 1de1 h LYS 27 CO 0.11 0.00 -0.27 1.17 -1.08 0.00 0.00 179.45 179.39 1de1 n LYS 28 N -2.59 -1.24 -4.08 3.15 4.81 0.74 -5.05 118.16 113.90 1de1 n LYS 28 Ca 0.05 0.28 -0.14 0.00 -0.87 0.00 0.00 58.31 57.62 1de1 n LYS 28 Cb 0.46 -3.15 -0.14 0.00 0.02 0.00 0.00 35.03 32.22 1de1 n LYS 28 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 1de1 s GLN 29 N -3.81 0.35 0.16 1.64 -1.52 -1.00 -5.06 119.66 110.42 1de1 s GLN 29 Ca 0.09 -0.24 -0.30 0.00 -1.95 0.00 0.00 55.36 52.97 1de1 s GLN 29 Cb -0.01 -0.29 -0.07 0.00 -0.22 0.00 0.00 33.01 32.41 1de1 s GLN 29 CO 0.24 0.08 0.93 -1.25 -0.25 0.00 0.00 175.29 175.04 1de1 s PRO 30 N -0.33 4.75 0.28 2.91 0.04 -1.26 -4.58 135.00 136.81 1de1 s PRO 30 Ca -0.01 1.43 -0.19 0.00 0.04 0.00 0.00 61.00 62.28 1de1 s PRO 30 Cb -0.03 -3.33 0.02 0.00 0.04 0.00 0.00 34.50 31.20 1de1 s PRO 30 CO -0.00 0.36 0.68 -0.59 0.04 0.00 0.00 177.00 177.49 1de1 s PHE 31 N -0.55 -0.05 -0.05 0.56 -0.71 -1.26 -1.81 117.98 114.10 1de1 s PHE 31 Ca 0.43 -0.40 -0.10 0.00 -1.04 0.00 0.00 56.93 55.82 1de1 s PHE 31 Cb -0.24 0.61 0.02 0.00 -1.21 0.00 0.00 43.02 42.20 1de1 s PHE 31 CO 0.30 -1.21 0.24 -1.21 -1.34 0.00 0.00 175.22 172.00 1de1 s GLU 32 N -3.83 0.46 0.51 1.99 0.41 0.31 -4.84 118.70 113.71 1de1 s GLU 32 Ca 0.14 -0.01 -0.03 0.00 -0.41 0.00 0.00 54.97 54.66 1de1 s GLU 32 Cb -0.05 0.21 -0.01 0.00 -1.78 0.00 0.00 34.13 32.50 1de1 s GLU 32 CO 0.08 -0.10 0.78 0.12 -0.49 0.00 0.00 175.26 175.64 1de1 s PHE 33 N -0.71 3.31 -0.14 1.61 5.36 -1.26 -2.34 117.98 123.79 1de1 s PHE 33 Ca -0.08 0.50 -0.05 0.00 -0.96 0.00 0.00 56.93 56.34 1de1 s PHE 33 Cb -0.04 -2.46 0.07 0.00 -0.34 0.00 0.00 43.02 40.25 1de1 s PHE 33 CO 0.02 -0.50 0.30 0.42 -1.46 0.00 0.00 175.22 174.00 1de1 s ILE 34 N -2.75 -0.42 -0.07 3.12 1.01 -0.14 -4.82 121.20 117.13 1de1 s ILE 34 Ca 0.50 0.24 -0.28 0.00 0.00 0.00 0.00 60.65 61.11 1de1 s ILE 34 Cb -0.10 -0.49 -0.02 0.00 0.01 0.00 0.00 42.46 41.85 1de1 s ILE 34 CO 0.42 0.10 0.92 0.54 0.00 0.00 0.00 174.94 176.91 1de1 s ASN 35 N 2.32 7.20 0.05 3.58 4.22 -1.26 -2.27 114.94 128.77 1de1 s ASN 35 Ca -0.01 1.46 0.22 0.00 -2.14 0.00 0.00 52.86 52.40 1de1 s ASN 35 Cb -0.12 -2.52 -0.08 0.00 1.28 0.00 0.00 41.25 39.81 1de1 s ASN 35 CO -0.10 -0.31 0.88 2.30 -2.04 0.00 0.00 177.10 177.83 1de1 n ILE 36 N 4.20 0.17 -4.00 0.54 -5.35 -0.85 -4.77 119.36 109.31 1de1 n ILE 36 Ca 0.05 -0.33 -0.32 0.00 -0.27 0.00 0.00 62.75 61.89 1de1 n ILE 36 Cb 0.50 0.15 -0.15 0.00 -1.74 0.00 0.00 39.64 38.41 1de1 n ILE 36 CO 0.00 0.00 0.00 -0.32 -1.76 0.00 0.00 176.55 174.47 1de1 s MET 37 N -3.28 1.77 0.31 6.28 1.75 -1.26 0.32 119.30 125.19 1de1 s MET 37 Ca 0.01 -1.71 0.16 0.00 -1.25 0.00 0.00 55.69 52.90 1de1 s MET 37 Cb 0.14 -3.17 0.35 0.00 2.84 0.00 0.00 34.83 34.99 1de1 s MET 37 CO 0.83 -0.85 1.57 -1.00 -0.65 0.00 0.00 175.02 174.93 1de1 h PRO 38 N 7.72 0.00 -4.01 4.11 0.13 -1.86 -3.46 132.00 134.62 1de1 h PRO 38 Ca -0.10 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.87 1de1 h PRO 38 Cb 1.03 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 31.96 1de1 h PRO 38 CO 0.52 0.48 -0.70 -1.21 -0.23 0.00 0.00 178.00 176.86 1de1 s GLU 39 N -3.25 0.34 0.00 0.86 2.02 -1.26 -5.01 118.70 112.40 1de1 s GLU 39 Ca 0.02 -0.67 0.09 0.00 0.02 0.00 0.00 54.97 54.43 1de1 s GLU 39 Cb 0.09 0.12 0.42 0.00 0.10 0.00 0.00 34.13 34.86 1de1 s GLU 39 CO 0.72 -0.05 1.25 0.36 0.02 0.00 0.00 175.26 177.56 1de1 n LYS 40 N 1.45 0.05 -0.06 1.61 0.00 -1.26 -3.01 118.16 116.94 1de1 n LYS 40 Ca -0.23 0.29 -0.04 0.00 -0.00 0.00 0.00 58.31 58.33 1de1 n LYS 40 Cb 0.56 -1.50 -0.03 0.00 -0.00 0.00 0.00 35.03 34.06 1de1 n LYS 40 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.40 178.18 1de1 h GLY 41 N 1.55 0.00 -5.36 2.58 0.00 -1.99 -3.48 103.07 96.37 1de1 h GLY 41 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.18 1de1 h GLY 41 CO 0.00 0.00 -0.35 0.14 0.00 0.00 0.00 176.54 176.33 1de1 s VAL 42 N -1.79 -0.00 1.22 4.60 1.01 -1.16 -5.16 120.40 119.11 1de1 s VAL 42 Ca -0.06 0.01 -0.14 0.00 0.00 0.00 0.00 61.98 61.79 1de1 s VAL 42 Cb -0.00 -0.45 0.31 0.00 0.00 0.00 0.00 36.38 36.25 1de1 s VAL 42 CO 0.18 0.00 1.00 -0.36 0.00 0.00 0.00 175.10 175.92 1de1 s PHE 43 N 0.27 1.10 -0.59 5.22 0.08 -1.26 -4.00 117.98 118.80 1de1 s PHE 43 Ca -0.01 1.12 -0.24 0.00 0.12 0.00 0.00 56.93 57.92 1de1 s PHE 43 Cb -0.03 -3.05 0.05 0.00 -0.57 0.00 0.00 43.02 39.42 1de1 s PHE 43 CO -0.01 -4.17 0.97 0.34 -0.10 0.00 0.00 175.22 172.25 1de1 s ASP 44 N -2.43 6.29 0.63 1.36 2.15 0.15 -4.80 116.67 120.03 1de1 s ASP 44 Ca 0.69 -0.50 0.34 0.00 0.43 0.00 0.00 52.55 53.51 1de1 s ASP 44 Cb -0.25 -2.44 1.89 0.00 -0.30 0.00 0.00 42.92 41.82 1de1 s ASP 44 CO 0.65 -1.31 2.15 0.44 -0.17 0.00 0.00 175.17 176.93 1de1 h ASP 45 N 9.41 0.00 0.06 -0.34 3.32 -1.91 -2.12 116.42 124.84 1de1 h ASP 45 Ca -0.27 0.00 0.01 0.00 0.02 0.00 0.00 57.03 56.79 1de1 h ASP 45 Cb 1.07 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.61 1de1 h ASP 45 CO 1.12 0.00 -0.11 -0.08 -1.72 0.00 0.00 179.24 178.45 1de1 h GLU 46 N 0.00 -0.21 -0.06 3.56 4.81 -1.96 0.31 114.58 121.03 1de1 h GLU 46 Ca 0.04 0.01 -0.23 0.00 -0.13 0.00 0.00 59.36 59.05 1de1 h GLU 46 Cb 0.37 0.05 0.02 0.00 0.63 0.00 0.00 28.75 29.81 1de1 h GLU 46 CO -0.00 -0.14 -0.88 0.87 -0.73 0.00 0.00 179.01 178.14 1de1 h LYS 47 N -0.22 0.70 -0.44 1.92 1.57 -1.78 -2.60 116.57 115.74 1de1 h LYS 47 Ca 0.02 -0.67 0.06 0.00 -1.87 0.00 0.00 60.65 58.19 1de1 h LYS 47 Cb 0.23 0.17 -0.06 0.00 0.08 0.00 0.00 32.23 32.66 1de1 h LYS 47 CO -0.06 1.27 0.12 0.82 -0.57 0.00 0.00 179.45 181.02 1de1 h ILE 48 N 0.39 0.81 -0.20 1.86 1.08 -1.24 0.83 117.51 121.03 1de1 h ILE 48 Ca -0.09 -0.09 -0.02 0.00 -0.39 0.00 0.00 64.86 64.27 1de1 h ILE 48 Cb 1.53 0.52 -0.01 0.00 -3.07 0.00 0.00 36.82 35.79 1de1 h ILE 48 CO 0.18 0.05 0.04 0.00 -0.69 0.00 0.00 178.15 177.72 1de1 h ALA 49 N 1.31 0.27 -0.71 1.87 0.00 -0.44 -2.64 119.26 118.93 1de1 h ALA 49 Ca 0.21 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1de1 h ALA 49 Cb 0.24 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 1de1 h ALA 49 CO -0.25 -0.07 0.36 1.49 0.00 0.00 0.00 179.25 180.78 1de1 h GLU 50 N 0.13 0.99 -0.10 0.00 4.81 -1.02 -2.77 114.58 116.63 1de1 h GLU 50 Ca 0.06 -0.12 0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1de1 h GLU 50 Cb 0.30 -0.19 -0.04 0.00 0.63 0.00 0.00 28.75 29.46 1de1 h GLU 50 CO 0.00 0.75 -0.11 1.25 -0.73 0.00 0.00 179.01 180.18 1de1 h LEU 51 N 0.99 -0.33 -0.49 1.64 5.85 0.92 0.35 115.31 124.24 1de1 h LEU 51 Ca 0.25 0.06 0.08 0.00 0.84 0.00 0.00 57.88 59.12 1de1 h LEU 51 Cb 0.07 0.16 -0.07 0.00 0.37 0.00 0.00 40.66 41.19 1de1 h LEU 51 CO -0.04 -0.15 0.09 -0.07 -0.34 0.00 0.00 178.44 177.94 1de1 h LEU 52 N -0.14 -0.02 -0.83 2.25 3.38 -1.21 0.23 115.31 118.98 1de1 h LEU 52 Ca 0.07 0.09 -0.08 0.00 0.09 0.00 0.00 57.88 58.06 1de1 h LEU 52 Cb 0.24 0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1de1 h LEU 52 CO -0.18 0.02 0.03 0.74 0.09 0.00 0.00 178.44 179.14 1de1 h THR 53 N 0.22 1.25 -0.69 0.22 2.02 -1.23 -2.64 112.91 112.06 1de1 h THR 53 Ca 0.25 -1.02 -0.06 0.00 0.77 0.00 0.00 66.41 66.35 1de1 h THR 53 Cb 0.33 0.79 -0.03 0.00 -1.74 0.00 0.00 68.15 67.51 1de1 h THR 53 CO -0.33 0.37 0.21 0.11 0.37 0.00 0.00 175.52 176.25 1de1 h LYS 54 N 0.85 1.07 -0.27 6.66 1.57 0.12 -2.87 116.57 123.69 1de1 h LYS 54 Ca 0.16 -0.23 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1de1 h LYS 54 Cb 0.45 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1de1 h LYS 54 CO 0.02 0.92 0.18 -0.07 -0.57 0.00 0.00 179.45 179.93 1de1 h LEU 55 N 1.03 0.31 0.00 2.94 3.38 -0.27 -3.47 115.31 119.24 1de1 h LEU 55 Ca 0.22 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1de1 h LEU 55 Cb 0.30 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1de1 h LEU 55 CO -0.01 0.23 0.00 0.61 0.09 0.00 0.00 178.44 179.36 1de1 n GLY 56 N -1.17 -0.88 1.47 0.83 0.00 -1.04 -4.95 105.19 99.46 1de1 n GLY 56 Ca -0.02 0.44 -0.02 0.00 0.00 0.00 0.00 46.02 46.42 1de1 n GLY 56 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1de1 n ARG 57 N 0.00 0.24 0.00 1.61 1.85 -1.26 -4.58 116.66 114.51 1de1 n ARG 57 Ca 0.00 -1.59 0.00 0.00 -1.00 0.00 0.00 57.85 55.26 1de1 n ARG 57 Cb 0.00 0.15 0.00 0.00 -1.05 0.00 0.00 32.46 31.56 1de1 n ARG 57 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 1de1 n ASP 58 N 0.03 0.00 -4.62 2.89 2.03 -1.26 -5.15 116.55 110.47 1de1 n ASP 58 Ca -0.11 0.00 -0.28 0.00 0.52 0.00 0.00 54.79 54.92 1de1 n ASP 58 Cb 0.90 0.00 -0.11 0.00 -0.72 0.00 0.00 41.12 41.19 1de1 n ASP 58 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1de1 s THR 59 N 1.96 1.93 -0.78 5.18 -1.32 -1.26 -4.97 115.64 116.38 1de1 s THR 59 Ca 0.00 -2.00 -0.26 0.00 -1.21 0.00 0.00 61.69 58.22 1de1 s THR 59 Cb 0.00 -2.96 0.04 0.00 -1.51 0.00 0.00 72.50 68.07 1de1 s THR 59 CO 0.00 0.00 1.29 0.00 -2.21 0.00 0.00 174.62 173.70 1de1 s GLN 60 N -3.72 3.25 -1.18 7.08 -2.07 -1.26 -4.93 119.66 116.82 1de1 s GLN 60 Ca 0.34 -0.41 -0.20 0.00 -1.82 0.00 0.00 55.36 53.27 1de1 s GLN 60 Cb 0.10 -4.36 0.04 0.00 -1.09 0.00 0.00 33.01 27.70 1de1 s GLN 60 CO 0.17 -2.14 1.68 0.42 -1.32 0.00 0.00 175.29 174.10 1de1 s ILE 61 N 5.54 3.97 -1.70 3.63 -1.09 -1.26 -4.12 121.20 126.17 1de1 s ILE 61 Ca 0.36 -1.39 0.00 0.00 -2.23 0.00 0.00 60.65 57.39 1de1 s ILE 61 Cb -0.07 -5.04 0.00 0.00 -1.58 0.00 0.00 42.46 35.77 1de1 s ILE 61 CO 0.11 -1.86 0.00 0.61 -1.23 0.00 0.00 174.94 172.57 1de1 n GLY 62 N 5.97 0.63 3.77 6.18 0.00 -1.26 -4.90 105.19 115.59 1de1 n GLY 62 Ca 0.43 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 46.05 1de1 n GLY 62 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1de1 s LEU 63 N -5.07 4.24 0.34 0.99 1.98 -1.26 -5.02 118.68 114.87 1de1 s LEU 63 Ca 0.00 3.02 0.05 0.00 -2.89 0.00 0.00 54.13 54.31 1de1 s LEU 63 Cb 0.00 -3.77 -0.07 0.00 0.66 0.00 0.00 46.19 43.01 1de1 s LEU 63 CO 0.00 -1.01 0.02 0.42 -1.89 0.00 0.00 176.35 173.90 1de1 s THR 64 N -1.15 1.48 0.21 3.68 -4.23 -1.26 -5.11 115.64 109.25 1de1 s THR 64 Ca 0.56 -2.02 0.07 0.00 -1.18 0.00 0.00 61.69 59.12 1de1 s THR 64 Cb -0.46 -2.78 -0.04 0.00 1.34 0.00 0.00 72.50 70.56 1de1 s THR 64 CO 0.61 -0.06 0.10 -0.04 -0.54 0.00 0.00 174.62 174.69 1de1 s MET 65 N -3.82 2.68 0.27 3.99 -1.94 -1.26 -4.09 119.30 115.13 1de1 s MET 65 Ca 0.35 -1.08 -0.25 0.00 -1.71 0.00 0.00 55.69 53.00 1de1 s MET 65 Cb 0.08 -2.47 -0.09 0.00 2.01 0.00 0.00 34.83 34.36 1de1 s MET 65 CO 0.15 0.43 0.87 -2.14 -0.01 0.00 0.00 175.02 174.33 1de1 s PRO 66 N -3.38 4.53 -0.35 2.03 0.02 -1.26 -5.04 135.00 131.56 1de1 s PRO 66 Ca 0.31 1.22 -0.13 0.00 0.02 0.00 0.00 61.00 62.41 1de1 s PRO 66 Cb -0.09 -2.92 -0.01 0.00 0.02 0.00 0.00 34.50 31.50 1de1 s PRO 66 CO 0.22 0.37 0.25 -0.65 -0.33 0.00 0.00 177.00 176.86 1de1 s GLN 67 N -1.84 3.44 0.50 5.54 -0.21 0.31 -4.29 119.66 123.12 1de1 s GLN 67 Ca 0.46 -0.68 -0.02 0.00 0.02 0.00 0.00 55.36 55.14 1de1 s GLN 67 Cb -0.19 -3.83 -0.00 0.00 1.00 0.00 0.00 33.01 29.99 1de1 s GLN 67 CO 0.24 -0.48 0.76 0.08 -2.12 0.00 0.00 175.29 173.77 1de1 s VAL 68 N 1.73 3.95 -0.05 1.09 1.01 -0.74 0.18 120.40 127.58 1de1 s VAL 68 Ca 0.06 -0.26 -0.02 0.00 0.00 0.00 0.00 61.98 61.76 1de1 s VAL 68 Cb -0.18 -3.50 0.03 0.00 0.00 0.00 0.00 36.38 32.73 1de1 s VAL 68 CO 0.11 -0.42 0.11 -0.36 0.00 0.00 0.00 175.10 174.53 1de1 s PHE 69 N -2.72 -0.10 0.65 5.22 0.08 0.32 -2.64 117.98 118.78 1de1 s PHE 69 Ca 0.50 0.36 -0.17 0.00 0.12 0.00 0.00 56.93 57.74 1de1 s PHE 69 Cb -0.10 -0.11 -0.08 0.00 -0.57 0.00 0.00 43.02 42.17 1de1 s PHE 69 CO 0.41 -0.13 0.37 0.00 -0.10 0.00 0.00 175.22 175.77 1de1 n ALA 70 N 4.03 -1.80 0.30 5.36 0.00 0.26 -1.48 120.51 127.18 1de1 n ALA 70 Ca -0.25 -0.16 0.19 0.00 0.00 0.00 0.00 53.44 53.22 1de1 n ALA 70 Cb 0.52 -1.75 1.01 0.00 0.00 0.00 0.00 19.45 19.24 1de1 n ALA 70 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1de1 h PRO 71 N -0.14 0.00 0.00 0.00 0.11 -1.91 -1.66 132.00 128.40 1de1 h PRO 71 Ca -0.45 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.49 1de1 h PRO 71 Cb 1.38 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.46 1de1 h PRO 71 CO 0.43 0.00 -2.13 -0.25 -0.21 0.00 0.00 178.00 175.84 1de1 n ASP 72 N -3.40 0.25 0.00 -2.05 9.92 -1.26 -3.65 116.55 116.36 1de1 n ASP 72 Ca -0.02 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.24 1de1 n ASP 72 Cb 0.17 1.48 0.00 0.00 -0.64 0.00 0.00 41.12 42.13 1de1 n ASP 72 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1de1 n GLY 73 N 1.56 1.94 3.65 0.44 0.00 -0.62 -5.14 105.19 107.01 1de1 n GLY 73 Ca -0.17 -0.51 -0.02 0.00 0.00 0.00 0.00 46.02 45.32 1de1 n GLY 73 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1de1 s SER 74 N 0.00 -0.01 -0.49 1.61 0.15 -1.26 -4.83 113.70 108.87 1de1 s SER 74 Ca 0.00 0.02 -0.28 0.00 0.70 0.00 0.00 55.95 56.39 1de1 s SER 74 Cb 0.00 0.02 -0.00 0.00 -1.71 0.00 0.00 66.02 64.33 1de1 s SER 74 CO 0.00 -0.01 1.59 -2.28 1.20 0.00 0.00 173.24 173.74 1de1 s HIS 75 N -0.35 2.08 -0.13 3.44 2.46 -1.26 0.93 115.29 122.46 1de1 s HIS 75 Ca 0.08 0.61 -0.23 0.00 0.47 0.00 0.00 55.06 55.99 1de1 s HIS 75 Cb -0.04 -4.26 -0.21 0.00 -0.13 0.00 0.00 32.58 27.95 1de1 s HIS 75 CO -0.14 -2.26 0.61 0.82 -2.47 0.00 0.00 174.74 171.30 1de1 h ILE 76 N 6.59 1.43 0.00 0.89 2.04 -1.85 -3.47 117.51 123.13 1de1 h ILE 76 Ca -0.28 -2.07 0.00 0.00 1.00 0.00 0.00 64.86 63.51 1de1 h ILE 76 Cb 1.13 2.70 0.00 0.00 -0.74 0.00 0.00 36.82 39.90 1de1 h ILE 76 CO 1.13 0.48 0.00 0.61 0.00 0.00 0.00 178.15 180.38 1de1 n GLY 77 N 1.64 0.68 0.00 5.37 0.00 -1.25 -4.62 105.19 107.01 1de1 n GLY 77 Ca -0.08 -1.84 0.00 0.00 0.00 0.00 0.00 46.02 44.10 1de1 n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1de1 n GLY 78 N 0.00 1.29 0.25 -0.02 0.00 -1.26 -1.79 105.19 103.65 1de1 n GLY 78 Ca 0.00 -1.61 -0.11 0.00 0.00 0.00 0.00 46.02 44.30 1de1 n GLY 78 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1de1 h PHE 79 N 0.00 -0.52 -0.64 1.61 3.57 -1.94 -2.00 116.94 117.03 1de1 h PHE 79 Ca 0.00 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.56 1de1 h PHE 79 Cb 0.00 0.17 -0.06 0.00 2.79 0.00 0.00 35.95 38.85 1de1 h PHE 79 CO 0.00 -0.23 0.33 0.22 -2.23 0.00 0.00 178.31 176.40 1de1 h ASP 80 N -1.05 0.45 -0.71 0.41 3.58 -2.00 -1.14 116.42 115.96 1de1 h ASP 80 Ca -0.06 0.04 0.04 0.00 0.42 0.00 0.00 57.03 57.48 1de1 h ASP 80 Cb 0.52 -0.04 -0.05 0.00 1.72 0.00 0.00 39.33 41.49 1de1 h ASP 80 CO 0.09 0.28 0.43 1.56 -2.88 0.00 0.00 179.24 178.72 1de1 h GLN 81 N 0.59 0.79 -0.11 0.28 7.50 -1.89 -2.51 115.11 119.76 1de1 h GLN 81 Ca 0.30 -0.05 -0.00 0.00 0.50 0.00 0.00 58.65 59.40 1de1 h GLN 81 Cb 0.25 -0.18 -0.01 0.00 0.05 0.00 0.00 27.48 27.60 1de1 h GLN 81 CO -0.22 0.52 0.06 1.25 -1.50 0.00 0.00 178.83 178.94 1de1 h LEU 82 N 0.81 0.14 -1.98 1.46 5.85 -0.50 -1.49 115.31 119.60 1de1 h LEU 82 Ca 0.30 -0.09 0.26 0.00 0.84 0.00 0.00 57.88 59.18 1de1 h LEU 82 Cb 0.09 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.05 1de1 h LEU 82 CO -0.14 0.19 0.64 -0.09 -0.34 0.00 0.00 178.44 178.70 1de1 h ARG 83 N 0.07 0.02 -0.03 1.25 2.43 -0.86 1.31 114.38 118.57 1de1 h ARG 83 Ca 0.04 -0.00 -0.20 0.00 -0.81 0.00 0.00 59.98 59.00 1de1 h ARG 83 Cb 0.09 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.63 1de1 h ARG 83 CO -0.01 0.01 -0.84 1.49 -1.51 0.00 0.00 179.97 179.11 1de1 h GLU 84 N 0.02 0.36 -0.15 0.20 4.81 -0.90 0.87 114.58 119.78 1de1 h GLU 84 Ca 0.42 -0.35 -0.07 0.00 -0.13 0.00 0.00 59.36 59.24 1de1 h GLU 84 Cb 1.68 0.09 -0.01 0.00 0.63 0.00 0.00 28.75 31.13 1de1 h GLU 84 CO -0.01 1.02 -0.22 -0.92 -0.73 0.00 0.00 179.01 178.14 1de1 h TYR 85 N 0.22 0.28 0.00 0.92 5.03 0.25 -3.34 116.97 120.33 1de1 h TYR 85 Ca -0.05 -0.05 0.00 0.00 2.58 0.00 0.00 58.73 61.21 1de1 h TYR 85 Cb 1.45 -0.07 0.00 0.00 1.55 0.00 0.00 36.73 39.66 1de1 h TYR 85 CO 0.05 0.47 0.00 1.19 -1.32 0.00 0.00 178.16 178.55 1de1 n PHE 86 N -4.18 0.00 -0.51 -3.82 3.72 0.32 -5.10 117.46 107.90 1de1 n PHE 86 Ca -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 1de1 n PHE 86 Cb 0.34 -0.25 0.00 0.00 -0.94 0.00 0.00 39.48 38.64 1de1 n PHE 86 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34