#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 3.45 -0.04 1.12 0.40 -0.43 -2.36 117.98 120.12 1de1 s PHE 2 Ca 0.00 1.46 0.01 0.00 -0.60 0.00 0.00 56.93 57.80 1de1 s PHE 2 Cb 0.00 -2.78 0.02 0.00 0.51 0.00 0.00 43.02 40.77 1de1 s PHE 2 CO 0.00 -0.37 -0.06 0.15 0.70 0.00 0.00 175.22 175.65 1de1 s LYS 3 N -4.08 0.94 -0.06 0.44 3.01 -0.38 -0.37 119.74 119.24 1de1 s LYS 3 Ca 0.59 -0.16 0.03 0.00 -1.01 0.00 0.00 55.97 55.42 1de1 s LYS 3 Cb -0.10 -0.89 -0.02 0.00 -1.01 0.00 0.00 37.83 35.80 1de1 s LYS 3 CO 0.31 -0.05 -0.14 0.08 0.51 0.00 0.00 175.35 176.07 1de1 s VAL 4 N 0.80 3.07 -0.39 3.17 1.01 -0.77 0.15 120.40 127.44 1de1 s VAL 4 Ca -0.11 -0.71 -0.00 0.00 0.00 0.00 0.00 61.98 61.15 1de1 s VAL 4 Cb -0.14 -2.22 0.11 0.00 0.00 0.00 0.00 36.38 34.13 1de1 s VAL 4 CO 0.01 0.58 0.15 -0.31 0.00 0.00 0.00 175.10 175.53 1de1 s TYR 5 N -0.55 3.64 0.00 5.22 1.51 0.50 0.89 117.35 128.57 1de1 s TYR 5 Ca 0.08 -2.67 0.00 0.00 -1.01 0.00 0.00 57.07 53.47 1de1 s TYR 5 Cb -0.11 -3.10 0.00 0.00 -0.11 0.00 0.00 41.96 38.63 1de1 s TYR 5 CO 0.01 -0.96 0.00 0.41 -1.11 0.00 0.00 175.55 173.91 1de1 n GLY 6 N 4.39 3.76 3.48 0.71 0.00 0.76 0.10 105.19 118.40 1de1 n GLY 6 Ca 0.01 -0.17 -0.27 0.00 0.00 0.00 0.00 46.02 45.59 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 0.29 2.42 0.00 1.61 2.02 -1.26 -0.60 117.35 121.83 1de1 s TYR 7 Ca 0.00 -0.31 0.00 0.00 -0.37 0.00 0.00 57.07 56.39 1de1 s TYR 7 Cb 0.00 -1.19 0.00 0.00 -0.40 0.00 0.00 41.96 40.37 1de1 s TYR 7 CO 0.00 0.52 0.05 -3.47 -1.57 0.00 0.00 175.55 171.07 1de1 n ASP 8 N 0.12 0.00 0.00 2.29 -0.08 -1.26 -4.96 116.55 112.66 1de1 n ASP 8 Ca -0.11 0.14 0.00 0.00 -1.51 0.00 0.00 54.79 53.31 1de1 n ASP 8 Cb 0.56 -0.10 0.00 0.00 2.34 0.00 0.00 41.12 43.92 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 -0.81 0.00 0.09 1.67 2.88 -1.16 -4.87 113.62 111.42 1de1 n SER 9 Ca 0.00 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.50 1de1 n SER 9 Cb 0.00 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.45 1de1 n SER 9 CO 0.00 0.00 0.00 -1.13 -1.23 0.00 0.00 175.04 172.68 1de1 h ASN 10 N 0.00 0.00 0.14 -3.46 -1.24 -2.00 -3.33 115.58 105.69 1de1 h ASN 10 Ca 0.00 0.00 -0.36 0.00 0.71 0.00 0.00 56.30 56.65 1de1 h ASN 10 Cb 0.00 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.04 1de1 h ASN 10 CO 0.00 0.84 -1.91 0.40 -1.29 0.00 0.00 177.43 175.47 1de1 h ILE 11 N 0.00 0.71 -2.94 2.57 1.08 -1.93 -3.48 117.51 113.52 1de1 h ILE 11 Ca -0.01 -2.38 -0.12 0.00 -0.39 0.00 0.00 64.86 61.97 1de1 h ILE 11 Cb 1.52 2.57 -0.21 0.00 -3.07 0.00 0.00 36.82 37.63 1de1 h ILE 11 CO 0.11 0.88 -0.25 -2.28 -0.69 0.00 0.00 178.15 175.92 1de1 s HIS 12 N -2.56 -0.24 0.65 1.37 2.46 -1.25 -4.53 115.29 111.19 1de1 s HIS 12 Ca -0.21 0.42 -0.11 0.00 0.47 0.00 0.00 55.06 55.63 1de1 s HIS 12 Cb 0.06 0.12 -0.02 0.00 -0.13 0.00 0.00 32.58 32.61 1de1 s HIS 12 CO 0.79 -0.38 1.04 -1.59 -2.47 0.00 0.00 174.74 172.13 1de1 s LYS 13 N -1.10 3.38 -0.30 2.88 -2.85 -1.26 -2.97 119.74 117.52 1de1 s LYS 13 Ca -0.11 0.81 -0.12 0.00 -1.00 0.00 0.00 55.97 55.55 1de1 s LYS 13 Cb -0.05 -2.05 0.18 0.00 -2.06 0.00 0.00 37.83 33.86 1de1 s LYS 13 CO 0.04 -0.75 1.06 0.00 0.10 0.00 0.00 175.35 175.80 1de1 h VAL 15 N 4.82 1.37 0.00 0.00 -1.51 -1.99 -3.26 116.25 115.68 1de1 h VAL 15 Ca -0.10 -2.85 -0.02 0.00 -1.23 0.00 0.00 66.70 62.50 1de1 h VAL 15 Cb 1.18 3.00 -0.00 0.00 -2.13 0.00 0.00 31.29 33.34 1de1 h VAL 15 CO -0.11 0.85 -0.08 1.88 -1.23 0.00 0.00 177.57 178.88 1de1 h TYR 16 N 0.12 0.00 0.56 5.19 -1.99 -2.00 -3.08 116.97 115.76 1de1 h TYR 16 Ca -0.21 0.00 -0.03 0.00 2.00 0.00 0.00 58.73 60.50 1de1 h TYR 16 Cb 2.09 0.00 0.01 0.00 2.00 0.00 0.00 36.73 40.83 1de1 h TYR 16 CO 0.10 0.08 -0.27 0.00 -0.00 0.00 0.00 178.16 178.07 1de1 h ASP 18 N -1.04 0.00 0.33 0.00 1.82 -1.65 -0.44 116.42 115.44 1de1 h ASP 18 Ca -0.08 0.00 -0.02 0.00 -0.39 0.00 0.00 57.03 56.55 1de1 h ASP 18 Cb 0.64 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.66 1de1 h ASP 18 CO 0.13 0.00 -0.16 0.78 -1.61 0.00 0.00 179.24 178.38 1de1 h ASN 19 N 0.00 -0.37 -0.18 2.28 2.35 -1.49 -2.96 115.58 115.21 1de1 h ASN 19 Ca 0.19 0.01 0.05 0.00 -0.55 0.00 0.00 56.30 56.00 1de1 h ASN 19 Cb 1.01 0.10 -0.01 0.00 0.05 0.00 0.00 38.32 39.47 1de1 h ASN 19 CO -0.00 -0.09 0.17 0.00 -1.65 0.00 0.00 177.43 175.85 1de1 h ALA 20 N -1.45 1.92 0.63 -0.83 0.00 -1.12 -2.29 119.26 116.11 1de1 h ALA 20 Ca -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1de1 h ALA 20 Cb 0.34 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1de1 h ALA 20 CO 0.07 -0.26 -0.32 -0.22 0.00 0.00 0.00 179.25 178.52 1de1 h LYS 21 N 0.00 -0.84 0.00 0.00 3.64 -1.10 -2.01 116.57 116.26 1de1 h LYS 21 Ca 0.09 0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.52 1de1 h LYS 21 Cb 0.43 0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 32.44 1de1 h LYS 21 CO -0.00 -0.56 -0.04 -0.09 -2.27 0.00 0.00 179.45 176.48 1de1 h ARG 22 N -0.88 0.00 0.52 1.90 2.43 -1.25 -2.50 114.38 114.60 1de1 h ARG 22 Ca -0.08 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.06 1de1 h ARG 22 Cb 0.68 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.23 1de1 h ARG 22 CO 0.13 0.04 -0.27 1.25 -1.51 0.00 0.00 179.97 179.61 1de1 h LEU 23 N 0.00 -0.65 -0.55 3.80 6.46 -0.96 0.21 115.31 123.61 1de1 h LEU 23 Ca -0.00 0.03 -0.04 0.00 -0.12 0.00 0.00 57.88 57.75 1de1 h LEU 23 Cb 0.11 0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 40.19 1de1 h LEU 23 CO 0.01 -0.45 0.20 -0.07 -0.62 0.00 0.00 178.44 177.51 1de1 h LEU 24 N -0.73 0.77 -0.89 2.25 3.38 -1.11 0.80 115.31 119.79 1de1 h LEU 24 Ca -0.07 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.75 1de1 h LEU 24 Cb 0.57 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.06 1de1 h LEU 24 CO 0.10 0.75 0.58 0.74 0.09 0.00 0.00 178.44 180.69 1de1 h THR 25 N 0.76 1.15 0.00 0.22 2.02 -1.32 -0.95 112.91 114.79 1de1 h THR 25 Ca 0.18 -0.39 -0.10 0.00 0.77 0.00 0.00 66.41 66.88 1de1 h THR 25 Cb 0.23 -0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 66.55 1de1 h THR 25 CO -0.01 0.21 -0.47 0.58 0.37 0.00 0.00 175.52 176.19 1de1 h VAL 26 N 1.12 0.84 0.00 3.16 2.07 -0.19 -3.14 116.25 120.12 1de1 h VAL 26 Ca 0.35 -2.09 0.00 0.00 0.82 0.00 0.00 66.70 65.78 1de1 h VAL 26 Cb -0.00 2.35 0.00 0.00 -1.52 0.00 0.00 31.29 32.11 1de1 h VAL 26 CO -0.12 0.46 0.00 0.50 0.02 0.00 0.00 177.57 178.44 1de1 h LYS 27 N 0.00 0.00 -4.00 1.57 1.63 0.19 -3.47 116.57 112.49 1de1 h LYS 27 Ca -0.00 0.00 -0.15 0.00 -0.85 0.00 0.00 60.65 59.64 1de1 h LYS 27 Cb 1.31 0.00 0.09 0.00 -0.60 0.00 0.00 32.23 33.03 1de1 h LYS 27 CO 0.06 0.00 -0.41 1.63 -3.45 0.00 0.00 179.45 177.28 1de1 n LYS 28 N -2.90 -2.53 -3.87 1.90 4.76 -0.66 -5.05 118.16 109.82 1de1 n LYS 28 Ca 0.01 0.43 -0.11 0.00 -2.87 0.00 0.00 58.31 55.78 1de1 n LYS 28 Cb 0.32 -4.02 -0.11 0.00 -1.84 0.00 0.00 35.03 29.38 1de1 n LYS 28 CO 0.00 0.00 0.00 -0.65 -1.37 0.00 0.00 177.40 175.38 1de1 s GLN 29 N -4.32 0.33 0.25 1.97 -1.52 -1.20 -5.10 119.66 110.07 1de1 s GLN 29 Ca 0.09 -0.19 -0.30 0.00 -1.95 0.00 0.00 55.36 53.01 1de1 s GLN 29 Cb -0.01 0.14 -0.09 0.00 -0.22 0.00 0.00 33.01 32.83 1de1 s GLN 29 CO 0.37 -0.07 1.08 -1.25 -0.25 0.00 0.00 175.29 175.17 1de1 s PRO 30 N -0.81 4.66 0.27 2.91 0.04 -1.26 -4.71 135.00 136.10 1de1 s PRO 30 Ca -0.09 1.74 -0.19 0.00 0.04 0.00 0.00 61.00 62.50 1de1 s PRO 30 Cb -0.05 -3.22 0.02 0.00 0.04 0.00 0.00 34.50 31.28 1de1 s PRO 30 CO 0.01 0.21 0.67 -0.59 0.04 0.00 0.00 177.00 177.34 1de1 s PHE 31 N -0.92 -0.09 -0.04 0.56 -0.12 -1.26 -1.31 117.98 114.80 1de1 s PHE 31 Ca 0.45 -0.34 -0.06 0.00 -0.05 0.00 0.00 56.93 56.94 1de1 s PHE 31 Cb -0.31 0.60 0.01 0.00 -0.63 0.00 0.00 43.02 42.69 1de1 s PHE 31 CO 0.38 -1.18 0.14 -2.00 -0.05 0.00 0.00 175.22 172.52 1de1 s GLU 32 N -3.93 0.27 0.41 1.99 -6.30 0.50 -4.85 118.70 106.78 1de1 s GLU 32 Ca 0.13 0.01 -0.05 0.00 -2.50 0.00 0.00 54.97 52.56 1de1 s GLU 32 Cb -0.05 0.12 -0.04 0.00 0.00 0.00 0.00 34.13 34.16 1de1 s GLU 32 CO 0.07 -0.05 0.70 0.12 0.02 0.00 0.00 175.26 176.12 1de1 s PHE 33 N -0.39 3.52 -0.12 5.30 5.36 -1.26 -1.84 117.98 128.56 1de1 s PHE 33 Ca -0.05 0.72 -0.04 0.00 -0.96 0.00 0.00 56.93 56.60 1de1 s PHE 33 Cb -0.03 -2.20 0.06 0.00 -0.34 0.00 0.00 43.02 40.50 1de1 s PHE 33 CO 0.01 -0.10 0.23 0.42 -1.46 0.00 0.00 175.22 174.31 1de1 s ILE 34 N -2.50 -0.36 -0.06 3.12 1.01 0.26 -4.80 121.20 117.87 1de1 s ILE 34 Ca 0.46 0.30 -0.19 0.00 0.00 0.00 0.00 60.65 61.22 1de1 s ILE 34 Cb -0.10 -0.40 -0.05 0.00 0.01 0.00 0.00 42.46 41.92 1de1 s ILE 34 CO 0.39 0.12 0.53 0.54 0.00 0.00 0.00 174.94 176.51 1de1 s ASN 35 N 2.38 6.82 0.14 3.58 2.20 -1.26 -0.17 114.94 128.63 1de1 s ASN 35 Ca 0.02 0.98 0.20 0.00 -0.94 0.00 0.00 52.86 53.12 1de1 s ASN 35 Cb -0.12 -2.32 -0.06 0.00 -2.00 0.00 0.00 41.25 36.75 1de1 s ASN 35 CO -0.08 0.07 0.94 2.30 -2.94 0.00 0.00 177.10 177.39 1de1 n ILE 36 N 3.11 0.86 -3.87 0.54 -5.35 0.23 -4.64 119.36 110.23 1de1 n ILE 36 Ca -0.07 -0.61 -0.30 0.00 -0.27 0.00 0.00 62.75 61.50 1de1 n ILE 36 Cb 0.51 -0.51 -0.14 0.00 -1.74 0.00 0.00 39.64 37.77 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 -3.18 1.65 0.00 6.28 0.00 -1.26 -0.72 119.30 122.08 1de1 s MET 37 Ca -0.02 -2.29 0.22 0.00 0.00 0.00 0.00 55.69 53.60 1de1 s MET 37 Cb 0.09 -2.93 1.14 0.00 0.00 0.00 0.00 34.83 33.13 1de1 s MET 37 CO 0.80 -1.11 1.69 -2.30 0.00 0.00 0.00 175.02 174.10 1de1 n PRO 38 N 3.43 0.40 -3.87 4.11 -0.02 -1.26 -4.71 135.00 133.08 1de1 n PRO 38 Ca 0.06 0.06 -0.13 0.00 -2.02 0.00 0.00 63.50 61.47 1de1 n PRO 38 Cb 0.34 -1.50 -0.15 0.00 -0.02 0.00 0.00 33.50 32.17 1de1 n PRO 38 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 1de1 s GLU 39 N -2.44 0.03 0.00 -0.52 2.12 -1.26 -5.01 118.70 111.63 1de1 s GLU 39 Ca 0.23 0.04 0.05 0.00 0.36 0.00 0.00 54.97 55.66 1de1 s GLU 39 Cb 0.15 -0.11 0.24 0.00 0.26 0.00 0.00 34.13 34.66 1de1 s GLU 39 CO 0.31 -0.04 1.13 1.17 -0.54 0.00 0.00 175.26 177.29 1de1 n LYS 40 N 3.40 0.02 -0.03 4.30 4.81 -1.26 -3.11 118.16 126.29 1de1 n LYS 40 Ca -0.17 0.36 -0.02 0.00 -0.87 0.00 0.00 58.31 57.62 1de1 n LYS 40 Cb 0.57 -1.50 -0.01 0.00 0.02 0.00 0.00 35.03 34.11 1de1 n LYS 40 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 1de1 h GLY 41 N 0.92 0.00 -5.52 3.14 0.00 -1.95 -3.49 103.07 96.17 1de1 h GLY 41 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.11 1de1 h GLY 41 CO 0.00 0.00 -0.67 0.14 0.00 0.00 0.00 176.54 176.01 1de1 s VAL 42 N -1.54 -0.00 1.03 4.60 1.01 -1.18 -5.16 120.40 119.16 1de1 s VAL 42 Ca -0.05 0.00 -0.13 0.00 0.00 0.00 0.00 61.98 61.81 1de1 s VAL 42 Cb 0.01 -0.07 0.21 0.00 0.00 0.00 0.00 36.38 36.52 1de1 s VAL 42 CO 0.08 0.00 1.09 0.72 0.00 0.00 0.00 175.10 176.98 1de1 s PHE 43 N 0.03 1.99 -0.47 5.22 -0.12 -1.26 -4.09 117.98 119.28 1de1 s PHE 43 Ca -0.00 0.98 -0.19 0.00 -0.05 0.00 0.00 56.93 57.67 1de1 s PHE 43 Cb -0.00 -3.25 0.04 0.00 -0.63 0.00 0.00 43.02 39.17 1de1 s PHE 43 CO 0.00 -3.07 0.61 0.34 -0.05 0.00 0.00 175.22 173.05 1de1 s ASP 44 N -3.35 6.26 0.64 1.98 2.15 0.10 -4.90 116.67 119.55 1de1 s ASP 44 Ca 0.66 -0.65 0.34 0.00 0.43 0.00 0.00 52.55 53.33 1de1 s ASP 44 Cb -0.19 -2.29 1.87 0.00 -0.30 0.00 0.00 42.92 42.00 1de1 s ASP 44 CO 0.58 -0.81 2.11 -2.24 -0.17 0.00 0.00 175.17 174.65 1de1 h ASP 45 N 8.91 0.00 -0.02 -0.34 3.04 -1.94 -2.07 116.42 124.00 1de1 h ASP 45 Ca -0.26 0.00 0.02 0.00 -3.24 0.00 0.00 57.03 53.54 1de1 h ASP 45 Cb 1.10 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 39.37 1de1 h ASP 45 CO 0.91 0.00 -0.09 -0.08 -2.04 0.00 0.00 179.24 177.94 1de1 h GLU 46 N 0.00 -0.14 0.03 4.15 4.81 -1.94 0.64 114.58 122.14 1de1 h GLU 46 Ca 0.04 0.01 -0.23 0.00 -0.13 0.00 0.00 59.36 59.04 1de1 h GLU 46 Cb 0.44 0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.85 1de1 h GLU 46 CO -0.00 -0.09 -1.00 -0.22 -0.73 0.00 0.00 179.01 176.97 1de1 h LYS 47 N -0.14 0.35 -0.48 1.92 1.63 -1.73 -2.83 116.57 115.28 1de1 h LYS 47 Ca 0.04 -0.41 -0.02 0.00 -0.85 0.00 0.00 60.65 59.41 1de1 h LYS 47 Cb 0.20 0.13 -0.02 0.00 -0.60 0.00 0.00 32.23 31.93 1de1 h LYS 47 CO -0.11 1.11 0.23 0.82 -3.45 0.00 0.00 179.45 178.05 1de1 h ILE 48 N 0.18 1.19 0.49 2.00 1.08 -1.17 0.77 117.51 122.05 1de1 h ILE 48 Ca -0.09 -0.55 -0.02 0.00 -0.39 0.00 0.00 64.86 63.81 1de1 h ILE 48 Cb 1.66 0.66 0.00 0.00 -3.07 0.00 0.00 36.82 36.07 1de1 h ILE 48 CO 0.17 0.21 -0.23 0.00 -0.69 0.00 0.00 178.15 177.61 1de1 h ALA 49 N 1.07 -0.66 -0.47 1.87 0.00 0.24 -2.75 119.26 118.56 1de1 h ALA 49 Ca 0.16 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.95 1de1 h ALA 49 Cb 0.13 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1de1 h ALA 49 CO -0.02 -0.72 0.32 1.05 0.00 0.00 0.00 179.25 179.88 1de1 h GLU 50 N -0.95 0.37 0.04 0.00 4.11 -1.51 -2.07 114.58 114.57 1de1 h GLU 50 Ca -0.07 -0.02 0.01 0.00 0.07 0.00 0.00 59.36 59.35 1de1 h GLU 50 Cb 0.60 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 1de1 h GLU 50 CO 0.11 0.25 -0.11 1.25 0.07 0.00 0.00 179.01 180.58 1de1 h LEU 51 N 0.38 -0.31 -0.64 3.06 5.85 -0.74 0.30 115.31 123.21 1de1 h LEU 51 Ca 0.21 0.04 0.11 0.00 0.84 0.00 0.00 57.88 59.08 1de1 h LEU 51 Cb 0.33 0.12 -0.08 0.00 0.37 0.00 0.00 40.66 41.40 1de1 h LEU 51 CO -0.05 -0.16 0.20 -0.07 -0.34 0.00 0.00 178.44 178.02 1de1 h LEU 52 N -0.21 0.15 -0.87 2.25 3.38 -1.08 0.54 115.31 119.46 1de1 h LEU 52 Ca 0.03 0.10 -0.10 0.00 0.09 0.00 0.00 57.88 58.00 1de1 h LEU 52 Cb 0.24 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 1de1 h LEU 52 CO -0.08 0.08 -0.22 0.74 0.09 0.00 0.00 178.44 179.05 1de1 h THR 53 N 0.35 1.26 -0.18 0.22 2.02 -1.26 -2.54 112.91 112.78 1de1 h THR 53 Ca 0.33 -1.25 -0.03 0.00 0.77 0.00 0.00 66.41 66.23 1de1 h THR 53 Cb 0.47 1.26 -0.01 0.00 -1.74 0.00 0.00 68.15 68.13 1de1 h THR 53 CO -0.37 0.41 -0.02 0.50 0.37 0.00 0.00 175.52 176.41 1de1 h LYS 54 N 0.52 0.27 0.29 6.66 3.64 0.17 -2.91 116.57 125.21 1de1 h LYS 54 Ca 0.08 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.40 1de1 h LYS 54 Cb 0.66 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 1de1 h LYS 54 CO 0.05 0.31 -0.14 -0.07 -2.27 0.00 0.00 179.45 177.33 1de1 h LEU 55 N 0.26 -0.33 0.00 5.20 3.38 -0.69 -3.43 115.31 119.70 1de1 h LEU 55 Ca 0.06 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1de1 h LEU 55 Cb 0.22 0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1de1 h LEU 55 CO 0.01 -0.07 0.00 0.61 0.09 0.00 0.00 178.44 179.08 1de1 n GLY 56 N -0.69 4.55 0.00 0.83 0.00 -1.10 -4.82 105.19 103.96 1de1 n GLY 56 Ca -0.10 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1de1 n GLY 56 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1de1 n ARG 57 N 0.00 1.81 -0.09 1.61 0.63 -1.26 -4.99 116.66 114.37 1de1 n ARG 57 Ca 0.00 0.00 -0.10 0.00 -0.92 0.00 0.00 57.85 56.83 1de1 n ARG 57 Cb 0.00 0.00 -0.12 0.00 0.45 0.00 0.00 32.46 32.79 1de1 n ARG 57 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 1de1 n ASP 58 N -1.65 1.39 -4.77 6.15 9.92 -1.26 -4.41 116.55 121.93 1de1 n ASP 58 Ca 0.00 -0.03 -0.23 0.00 -0.53 0.00 0.00 54.79 54.00 1de1 n ASP 58 Cb 0.00 0.55 -0.06 0.00 -0.64 0.00 0.00 41.12 40.98 1de1 n ASP 58 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 1de1 s THR 59 N -2.40 2.96 -0.45 -3.53 -1.32 -1.26 -4.97 115.64 104.68 1de1 s THR 59 Ca -0.14 -1.60 -0.05 0.00 -1.21 0.00 0.00 61.69 58.69 1de1 s THR 59 Cb 0.05 -3.01 0.12 0.00 -1.51 0.00 0.00 72.50 68.15 1de1 s THR 59 CO 0.61 -0.14 0.27 -1.10 -2.21 0.00 0.00 174.62 172.06 1de1 s GLN 60 N -3.91 2.22 -1.17 7.08 -0.21 -1.26 -5.02 119.66 117.39 1de1 s GLN 60 Ca 0.40 -1.84 -0.23 0.00 0.02 0.00 0.00 55.36 53.70 1de1 s GLN 60 Cb -0.02 -3.73 -0.11 0.00 1.00 0.00 0.00 33.01 30.15 1de1 s GLN 60 CO 0.24 -1.13 1.97 0.96 -2.12 0.00 0.00 175.29 175.21 1de1 s ILE 61 N 1.16 3.46 -0.87 1.08 -4.36 -1.26 -3.43 121.20 116.97 1de1 s ILE 61 Ca 0.08 -0.78 0.00 0.00 -0.26 0.00 0.00 60.65 59.69 1de1 s ILE 61 Cb -0.24 -4.49 0.00 0.00 1.25 0.00 0.00 42.46 38.98 1de1 s ILE 61 CO -0.03 -0.83 0.00 0.61 0.24 0.00 0.00 174.94 174.93 1de1 n GLY 62 N 5.84 0.98 3.75 6.27 0.00 -1.26 -4.99 105.19 115.79 1de1 n GLY 62 Ca 0.44 -0.42 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 1de1 n GLY 62 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1de1 s LEU 63 N -1.86 4.63 0.22 0.99 2.01 -1.22 -5.06 118.68 118.39 1de1 s LEU 63 Ca 0.00 1.93 -0.00 0.00 0.01 0.00 0.00 54.13 56.07 1de1 s LEU 63 Cb 0.00 -3.61 -0.04 0.00 0.01 0.00 0.00 46.19 42.56 1de1 s LEU 63 CO 0.00 0.13 0.17 -0.89 1.01 0.00 0.00 176.35 176.77 1de1 s THR 64 N -1.02 0.00 0.37 5.49 2.01 -1.26 -4.97 115.64 116.25 1de1 s THR 64 Ca 0.42 -1.97 -0.06 0.00 0.31 0.00 0.00 61.69 60.39 1de1 s THR 64 Cb -0.26 -2.49 -0.05 0.00 0.01 0.00 0.00 72.50 69.72 1de1 s THR 64 CO 0.32 0.00 0.66 -0.04 -0.69 0.00 0.00 174.62 174.87 1de1 s MET 65 N -4.04 3.64 0.42 4.92 -1.94 -1.26 -4.22 119.30 116.82 1de1 s MET 65 Ca 0.38 0.14 -0.23 0.00 -1.71 0.00 0.00 55.69 54.28 1de1 s MET 65 Cb 0.06 -2.52 -0.09 0.00 2.01 0.00 0.00 34.83 34.29 1de1 s MET 65 CO 0.14 0.05 1.02 -2.14 -0.01 0.00 0.00 175.02 174.08 1de1 s PRO 66 N -3.96 4.12 -0.33 2.03 0.02 -1.26 -5.05 135.00 130.57 1de1 s PRO 66 Ca 0.46 1.38 -0.08 0.00 0.02 0.00 0.00 61.00 62.78 1de1 s PRO 66 Cb -0.10 -2.38 0.03 0.00 0.02 0.00 0.00 34.50 32.06 1de1 s PRO 66 CO 0.34 -0.15 0.13 -1.14 -0.33 0.00 0.00 177.00 175.84 1de1 s GLN 67 N -2.78 2.83 0.38 5.54 2.00 0.29 -4.06 119.66 123.86 1de1 s GLN 67 Ca 0.60 -1.05 0.00 0.00 -2.00 0.00 0.00 55.36 52.91 1de1 s GLN 67 Cb -0.18 -3.51 -0.03 0.00 0.80 0.00 0.00 33.01 30.10 1de1 s GLN 67 CO 0.22 -0.60 0.59 0.08 -0.50 0.00 0.00 175.29 175.08 1de1 s VAL 68 N 1.47 4.82 -0.00 1.34 1.01 0.29 0.19 120.40 129.52 1de1 s VAL 68 Ca 0.01 -0.43 -0.03 0.00 0.00 0.00 0.00 61.98 61.53 1de1 s VAL 68 Cb -0.19 -3.77 -0.00 0.00 0.00 0.00 0.00 36.38 32.42 1de1 s VAL 68 CO 0.04 -0.52 0.05 -0.36 0.00 0.00 0.00 175.10 174.31 1de1 s PHE 69 N -2.40 0.08 0.11 5.22 0.08 0.39 -2.65 117.98 118.82 1de1 s PHE 69 Ca 0.42 -0.17 -0.25 0.00 0.12 0.00 0.00 56.93 57.05 1de1 s PHE 69 Cb -0.10 -0.08 -0.07 0.00 -0.57 0.00 0.00 43.02 42.21 1de1 s PHE 69 CO 0.37 -0.17 0.77 0.00 -0.10 0.00 0.00 175.22 176.10 1de1 s ALA 70 N -0.93 3.41 0.32 5.36 0.00 -0.32 -1.24 121.76 128.36 1de1 s ALA 70 Ca -0.10 0.33 0.23 0.00 0.00 0.00 0.00 51.96 52.42 1de1 s ALA 70 Cb -0.06 -2.98 1.10 0.00 0.00 0.00 0.00 23.12 21.18 1de1 s ALA 70 CO 0.00 0.20 1.18 -2.30 0.00 0.00 0.00 175.76 174.83 1de1 n PRO 71 N 2.11 -0.03 -0.98 0.00 -0.02 -1.00 -2.75 135.00 132.33 1de1 n PRO 71 Ca -0.04 0.96 -0.04 0.00 -2.02 0.00 0.00 63.50 62.36 1de1 n PRO 71 Cb 0.49 -1.86 -0.03 0.00 -0.02 0.00 0.00 33.50 32.08 1de1 n PRO 71 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 1de1 n ASP 72 N -4.30 -0.70 -0.06 2.55 5.68 -1.26 -4.51 116.55 113.94 1de1 n ASP 72 Ca 0.30 -1.39 0.05 0.00 -0.50 0.00 0.00 54.79 53.26 1de1 n ASP 72 Cb 1.14 0.23 0.08 0.00 -1.14 0.00 0.00 41.12 41.42 1de1 n ASP 72 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1de1 n GLY 73 N -0.11 3.68 0.49 6.12 0.00 -1.11 -5.12 105.19 109.15 1de1 n GLY 73 Ca -0.18 -0.62 0.07 0.00 0.00 0.00 0.00 46.02 45.29 1de1 n GLY 73 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1de1 n SER 74 N -0.97 -2.90 -4.66 1.61 3.41 -1.26 -4.77 113.62 104.10 1de1 n SER 74 Ca 0.09 0.19 -0.50 0.00 -0.26 0.00 0.00 58.87 58.39 1de1 n SER 74 Cb 0.49 -1.48 -0.05 0.00 -0.26 0.00 0.00 64.21 62.92 1de1 n SER 74 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1de1 n HIS 75 N -2.10 2.09 -0.11 7.33 -0.00 -1.26 -1.17 115.22 119.99 1de1 n HIS 75 Ca 0.00 0.31 -0.25 0.00 -0.00 0.00 0.00 57.72 57.79 1de1 n HIS 75 Cb 0.22 -2.52 -0.11 0.00 -0.00 0.00 0.00 29.99 27.58 1de1 n HIS 75 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 176.34 175.45 1de1 n ILE 76 N 3.89 1.56 0.00 3.57 5.41 -1.09 -4.84 119.36 127.86 1de1 n ILE 76 Ca 0.20 -0.29 0.00 0.00 1.00 0.00 0.00 62.75 63.66 1de1 n ILE 76 Cb 0.24 -1.89 0.00 0.00 -0.71 0.00 0.00 39.64 37.29 1de1 n ILE 76 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1de1 n GLY 77 N 1.51 0.69 0.00 7.39 0.00 -1.18 -4.53 105.19 109.07 1de1 n GLY 77 Ca -0.42 -1.72 0.00 0.00 0.00 0.00 0.00 46.02 43.88 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 1.68 0.00 -0.02 0.00 -1.26 0.10 105.19 105.70 1de1 n GLY 78 Ca 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.29 1de1 n GLY 78 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1de1 n PHE 79 N 0.00 0.00 -0.09 1.61 7.35 -1.26 -1.71 117.46 123.36 1de1 n PHE 79 Ca 0.00 0.00 -0.08 0.00 -0.76 0.00 0.00 57.45 56.61 1de1 n PHE 79 Cb 0.00 -0.47 -0.01 0.00 0.35 0.00 0.00 39.48 39.35 1de1 n PHE 79 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1de1 h ASP 80 N 0.00 0.29 -0.93 -2.13 1.82 -1.97 0.32 116.42 113.82 1de1 h ASP 80 Ca 0.00 0.00 0.15 0.00 -0.39 0.00 0.00 57.03 56.79 1de1 h ASP 80 Cb 0.00 -0.06 -0.09 0.00 0.68 0.00 0.00 39.33 39.86 1de1 h ASP 80 CO 0.00 0.21 0.54 1.56 -1.61 0.00 0.00 179.24 179.94 1de1 h GLN 81 N 0.37 0.75 0.01 0.28 4.20 -1.93 -0.42 115.11 118.36 1de1 h GLN 81 Ca 0.12 -0.05 -0.23 0.00 0.06 0.00 0.00 58.65 58.56 1de1 h GLN 81 Cb 0.00 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 27.62 1de1 h GLN 81 CO -0.06 0.50 -0.96 1.25 -0.67 0.00 0.00 178.83 178.89 1de1 h LEU 82 N 0.77 0.49 -1.95 1.46 6.46 -0.61 -3.06 115.31 118.87 1de1 h LEU 82 Ca 0.50 -0.41 0.20 0.00 -0.12 0.00 0.00 57.88 58.05 1de1 h LEU 82 Cb 0.66 -0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 40.41 1de1 h LEU 82 CO -0.34 1.21 0.57 -0.09 -0.62 0.00 0.00 178.44 179.18 1de1 h ARG 83 N 0.20 0.00 -0.08 1.25 1.12 0.13 1.53 114.38 118.53 1de1 h ARG 83 Ca -0.08 0.00 -0.16 0.00 -1.11 0.00 0.00 59.98 58.63 1de1 h ARG 83 Cb 1.60 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.55 1de1 h ARG 83 CO 0.16 0.00 -0.63 0.93 -3.11 0.00 0.00 179.97 177.32 1de1 h GLU 84 N 0.00 0.31 -0.19 0.20 5.08 -1.36 1.58 114.58 120.20 1de1 h GLU 84 Ca 0.32 -0.22 -0.07 0.00 -1.00 0.00 0.00 59.36 58.40 1de1 h GLU 84 Cb 1.47 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.74 1de1 h GLU 84 CO -0.00 0.84 -0.18 -0.92 -1.00 0.00 0.00 179.01 177.74 1de1 h TYR 85 N 0.22 0.34 0.00 4.33 5.03 0.21 -3.35 116.97 123.75 1de1 h TYR 85 Ca -0.01 -0.05 0.00 0.00 2.58 0.00 0.00 58.73 61.25 1de1 h TYR 85 Cb 1.16 -0.09 0.00 0.00 1.55 0.00 0.00 36.73 39.34 1de1 h TYR 85 CO 0.03 0.49 0.00 1.19 -1.32 0.00 0.00 178.16 178.55 1de1 n PHE 86 N -4.20 0.00 -1.18 -3.82 3.72 -0.62 -5.13 117.46 106.23 1de1 n PHE 86 Ca -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1de1 n PHE 86 Cb 0.33 -0.12 0.00 0.00 -0.94 0.00 0.00 39.48 38.75 1de1 n PHE 86 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07