#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjg n THR 2 N 0.00 0.00 -4.03 1.12 -2.24 -1.26 -5.08 114.28 102.80 1jjg n THR 2 Ca 0.00 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.64 1jjg n THR 2 Cb 0.00 -0.69 -0.14 0.00 -2.10 0.00 0.00 70.33 67.40 1jjg n THR 2 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1jjg s VAL 3 N -1.80 0.23 0.00 2.28 0.11 -1.26 -5.09 120.40 114.87 1jjg s VAL 3 Ca 0.00 -0.11 0.00 0.00 -2.93 0.00 0.00 61.98 58.94 1jjg s VAL 3 Cb 0.00 -0.21 0.00 0.00 -1.53 0.00 0.00 36.38 34.64 1jjg s VAL 3 CO 0.00 0.07 0.00 -0.38 -3.33 0.00 0.00 175.10 171.46 1jjg n ILE 4 N 3.08 0.00 -2.70 7.04 2.08 -1.26 -5.02 119.36 122.58 1jjg n ILE 4 Ca -0.13 0.18 -0.06 0.00 0.56 0.00 0.00 62.75 63.30 1jjg n ILE 4 Cb 0.58 -1.17 0.08 0.00 -0.75 0.00 0.00 39.64 38.38 1jjg n ILE 4 CO 0.00 0.00 0.00 0.29 0.56 0.00 0.00 176.55 177.40 1jjg n LYS 5 N -1.87 0.43 0.00 0.38 4.76 -1.26 -4.98 118.16 115.62 1jjg n LYS 5 Ca 0.00 -1.15 0.14 0.00 -2.87 0.00 0.00 58.31 54.44 1jjg n LYS 5 Cb 0.00 -0.67 0.84 0.00 -1.84 0.00 0.00 35.03 33.36 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 -1.37 0.00 0.00 177.40 175.68 1jjg n PRO 6 N 1.24 0.90 -3.11 1.97 -0.04 -1.26 -4.94 135.00 129.76 1jjg n PRO 6 Ca 0.03 0.00 -0.14 0.00 -0.04 0.00 0.00 63.50 63.35 1jjg n PRO 6 Cb 0.69 -1.49 0.01 0.00 -0.04 0.00 0.00 33.50 32.67 1jjg n PRO 6 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1jjg n SER 7 N -0.99 -7.16 -3.70 3.54 7.64 -1.26 -5.01 113.62 106.68 1jjg n SER 7 Ca 0.21 0.13 -0.20 0.00 1.01 0.00 0.00 58.87 60.03 1jjg n SER 7 Cb 0.10 -4.30 -0.18 0.00 -1.01 0.00 0.00 64.21 58.82 1jjg n SER 7 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1jjg s SER 8 N -2.50 1.11 -0.00 6.43 0.15 -1.26 -5.14 113.70 112.49 1jjg s SER 8 Ca 0.20 0.05 -0.01 0.00 0.70 0.00 0.00 55.95 56.89 1jjg s SER 8 Cb -0.04 -0.18 -0.04 0.00 -1.71 0.00 0.00 66.02 64.05 1jjg s SER 8 CO 0.80 -0.23 0.13 -0.13 1.20 0.00 0.00 173.24 175.02 1jjg s ARG 9 N 2.03 3.25 0.00 5.44 1.81 -1.26 -5.06 118.95 125.16 1jjg s ARG 9 Ca 0.04 -0.41 0.00 0.00 -1.72 0.00 0.00 55.73 53.63 1jjg s ARG 9 Cb -0.12 -2.97 0.00 0.00 -0.45 0.00 0.00 34.95 31.40 1jjg s ARG 9 CO -0.03 0.66 0.04 -0.35 -0.68 0.00 0.00 175.30 174.93 1jjg n PRO 10 N 1.00 0.00 -3.85 3.54 -0.04 -1.26 -4.80 135.00 129.59 1jjg n PRO 10 Ca -0.11 0.08 -0.30 0.00 -0.04 0.00 0.00 63.50 63.12 1jjg n PRO 10 Cb 0.52 -0.61 -0.14 0.00 -0.04 0.00 0.00 33.50 33.24 1jjg n PRO 10 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1jjg s ARG 11 N -0.23 1.57 -0.10 0.54 3.00 -1.26 -5.08 118.95 117.39 1jjg s ARG 11 Ca 0.00 -2.20 -0.30 0.00 -1.00 0.00 0.00 55.73 52.24 1jjg s ARG 11 Cb 0.00 -2.84 -0.02 0.00 0.00 0.00 0.00 34.95 32.09 1jjg s ARG 11 CO 0.00 -1.10 1.06 -1.25 0.00 0.00 0.00 175.30 174.01 1jjg s PRO 12 N 0.22 4.40 -0.24 5.12 0.04 -1.26 -4.93 135.00 138.35 1jjg s PRO 12 Ca 0.16 1.47 0.04 0.00 0.04 0.00 0.00 61.00 62.70 1jjg s PRO 12 Cb -0.24 -3.55 0.44 0.00 0.04 0.00 0.00 34.50 31.19 1jjg s PRO 12 CO -0.03 -0.36 1.49 -2.13 0.04 0.00 0.00 177.00 176.02 1jjg n ARG 13 N 5.10 2.18 -1.40 4.56 0.00 -1.26 -5.02 116.66 120.82 1jjg n ARG 13 Ca 0.09 -1.87 0.19 0.00 -0.00 0.00 0.00 57.85 56.26 1jjg n ARG 13 Cb 0.48 -1.79 -0.05 0.00 0.00 0.00 0.00 32.46 31.10 1jjg n ARG 13 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1jjg n LYS 14 N -0.29 -2.82 -0.02 -0.14 4.76 -1.26 -4.74 118.16 113.65 1jjg n LYS 14 Ca 0.32 1.87 -0.01 0.00 -2.87 0.00 0.00 58.31 57.61 1jjg n LYS 14 Cb 1.13 -3.43 -0.00 0.00 -1.84 0.00 0.00 35.03 30.88 1jjg n LYS 14 CO 0.00 0.00 0.00 -0.91 -1.37 0.00 0.00 177.40 175.12 1jjg h ASN 15 N -1.29 0.00 -3.01 4.39 2.35 -2.05 -3.50 115.58 112.46 1jjg h ASN 15 Ca 0.02 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1jjg h ASN 15 Cb 1.27 0.00 0.03 0.00 0.05 0.00 0.00 38.32 39.68 1jjg h ASN 15 CO 0.01 0.21 -0.15 1.17 -1.65 0.00 0.00 177.43 177.03 1jjg n LYS 16 N -2.93 -0.85 -1.00 0.81 3.00 -1.26 -4.83 118.16 111.09 1jjg n LYS 16 Ca -0.02 0.16 0.00 0.00 -0.00 0.00 0.00 58.31 58.45 1jjg n LYS 16 Cb 0.07 -2.75 0.00 0.00 0.00 0.00 0.00 35.03 32.36 1jjg n LYS 16 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 1jjg n ASN 17 N -1.58 -5.60 -4.58 3.14 5.15 -1.26 -4.92 115.26 105.62 1jjg n ASN 17 Ca -0.04 0.96 -0.34 0.00 -0.60 0.00 0.00 54.58 54.56 1jjg n ASN 17 Cb 0.53 -2.75 -0.11 0.00 -0.53 0.00 0.00 39.78 36.92 1jjg n ASN 17 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 1jjg s ILE 18 N -3.79 4.29 0.14 -1.44 -4.36 -1.26 -5.10 121.20 109.68 1jjg s ILE 18 Ca 0.00 -0.22 0.11 0.00 -0.26 0.00 0.00 60.65 60.28 1jjg s ILE 18 Cb 0.00 -2.89 -0.04 0.00 1.25 0.00 0.00 42.46 40.78 1jjg s ILE 18 CO 0.00 0.50 -0.25 -1.59 0.24 0.00 0.00 174.94 173.84 1jjg s LYS 19 N 0.18 1.38 0.00 0.37 -2.85 -1.26 -5.02 119.74 112.54 1jjg s LYS 19 Ca 0.01 -1.36 0.00 0.00 -1.00 0.00 0.00 55.97 53.62 1jjg s LYS 19 Cb -0.13 -1.78 0.00 0.00 -2.06 0.00 0.00 37.83 33.86 1jjg s LYS 19 CO 0.02 0.41 0.00 1.55 0.10 0.00 0.00 175.35 177.43 1jjg n VAL 20 N 0.77 0.00 -2.04 1.79 3.14 -1.26 -5.13 118.33 115.59 1jjg n VAL 20 Ca -0.17 0.00 0.03 0.00 -2.96 0.00 0.00 64.34 61.24 1jjg n VAL 20 Cb 0.54 -0.27 -0.01 0.00 -1.06 0.00 0.00 33.84 33.04 1jjg n VAL 20 CO 0.00 0.00 0.00 -3.20 -6.46 0.00 0.00 176.83 167.17 1jjg n ASN 21 N -1.72 -3.53 -3.55 6.55 2.85 -1.26 -4.94 115.26 109.67 1jjg n ASN 21 Ca 0.00 0.24 -0.17 0.00 -0.11 0.00 0.00 54.58 54.54 1jjg n ASN 21 Cb 0.21 -0.76 -0.06 0.00 1.24 0.00 0.00 39.78 40.41 1jjg n ASN 21 CO 0.00 0.00 0.00 -0.89 -2.11 0.00 0.00 177.26 174.26 1jjg s THR 22 N -0.49 0.00 0.35 -0.44 2.01 -1.26 -5.13 115.64 110.68 1jjg s THR 22 Ca 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 61.69 61.99 1jjg s THR 22 Cb 0.00 -0.99 0.00 0.00 0.01 0.00 0.00 72.50 71.52 1jjg s THR 22 CO 0.00 -0.00 0.00 -1.22 -0.69 0.00 0.00 174.62 172.71 1jjg n TYR 23 N 1.26 -3.68 -0.01 4.92 4.01 -1.26 -4.61 117.16 117.79 1jjg n TYR 23 Ca -0.18 1.84 0.08 0.00 -0.16 0.00 0.00 57.90 59.47 1jjg n TYR 23 Cb 0.57 -3.34 -0.12 0.00 -0.31 0.00 0.00 39.34 36.14 1jjg n TYR 23 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 1jjg n ARG 24 N -4.30 0.47 0.00 -0.72 3.00 -1.26 -4.90 116.66 108.95 1jjg n ARG 24 Ca 0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 57.85 57.71 1jjg n ARG 24 Cb 0.67 -1.36 0.00 0.00 0.00 0.00 0.00 32.46 31.77 1jjg n ARG 24 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.63 177.88 1jjg n THR 25 N -2.03 0.00 0.00 0.55 -2.24 -1.26 -5.17 114.28 104.13 1jjg n THR 25 Ca -0.03 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.75 1jjg n THR 25 Cb 0.40 -0.10 0.00 0.00 -2.10 0.00 0.00 70.33 68.53 1jjg n THR 25 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1jjg n SER 26 N -2.28 0.00 -4.38 3.42 7.64 -1.26 -5.10 113.62 111.65 1jjg n SER 26 Ca 0.00 0.00 -0.45 0.00 1.01 0.00 0.00 58.87 59.43 1jjg n SER 26 Cb 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.13 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jjg s ALA 27 N -2.00 3.55 0.00 -0.43 0.00 -1.26 -4.95 121.76 116.67 1jjg s ALA 27 Ca 0.00 -2.13 0.00 0.00 0.00 0.00 0.00 51.96 49.83 1jjg s ALA 27 Cb 0.00 -3.13 0.00 0.00 0.00 0.00 0.00 23.12 19.99 1jjg s ALA 27 CO 0.00 -1.80 0.00 -1.33 0.00 0.00 0.00 175.76 172.63 1jjg n MET 28 N 5.32 0.00 -3.11 0.00 2.81 -1.26 -4.95 117.12 115.93 1jjg n MET 28 Ca -0.12 0.30 -0.21 0.00 -1.81 0.00 0.00 57.70 55.86 1jjg n MET 28 Cb 0.43 -0.77 0.04 0.00 -0.71 0.00 0.00 33.22 32.21 1jjg n MET 28 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1jjg n ASP 29 N -1.69 -5.88 -1.13 7.83 8.00 -1.26 -4.87 116.55 117.55 1jjg n ASP 29 Ca 0.00 -0.33 0.11 0.00 0.71 0.00 0.00 54.79 55.28 1jjg n ASP 29 Cb 0.00 -4.65 0.27 0.00 -0.02 0.00 0.00 41.12 36.72 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.11 -0.39 0.00 0.00 177.20 176.70 1jjg n LEU 30 N -4.00 3.33 -4.62 0.64 0.00 -1.26 -4.92 117.00 106.17 1jjg n LEU 30 Ca -0.07 -1.56 -0.30 0.00 0.00 0.00 0.00 56.01 54.08 1jjg n LEU 30 Cb 0.60 -0.34 0.19 0.00 0.00 0.00 0.00 43.42 43.87 1jjg n LEU 30 CO 0.48 0.78 0.62 -0.94 0.00 0.00 0.00 177.39 178.33 1jjg s SER 31 N -1.23 2.36 -1.02 1.96 1.04 -1.26 -4.66 113.70 110.89 1jjg s SER 31 Ca 0.41 1.82 -0.23 0.00 0.48 0.00 0.00 55.95 58.43 1jjg s SER 31 Cb 0.22 -2.41 0.03 0.00 0.10 0.00 0.00 66.02 63.97 1jjg s SER 31 CO 0.30 -3.39 1.55 -2.16 0.98 0.00 0.00 173.24 170.52 1jjg s PRO 32 N -4.64 3.43 0.00 4.02 0.04 -1.26 -4.41 135.00 132.19 1jjg s PRO 32 Ca 0.67 -1.04 0.00 0.00 0.04 0.00 0.00 61.00 60.66 1jjg s PRO 32 Cb -0.23 -5.32 0.00 0.00 0.04 0.00 0.00 34.50 28.99 1jjg s PRO 32 CO 0.60 -2.42 0.00 0.41 0.04 0.00 0.00 177.00 175.63 1jjg n GLY 33 N 6.78 1.24 3.18 0.56 0.00 -1.24 -5.10 105.19 110.62 1jjg n GLY 33 Ca 0.35 -0.47 -0.11 0.00 0.00 0.00 0.00 46.02 45.79 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jjg s SER 34 N 0.00 0.54 0.07 1.61 0.01 -1.26 -4.95 113.70 109.73 1jjg s SER 34 Ca 0.00 -1.22 0.09 0.00 1.31 0.00 0.00 55.95 56.13 1jjg s SER 34 Cb 0.00 0.26 -0.03 0.00 0.21 0.00 0.00 66.02 66.45 1jjg s SER 34 CO 0.00 -0.70 -0.24 0.68 0.41 0.00 0.00 173.24 173.39 1jjg s VAL 35 N -3.95 1.98 0.05 3.43 -7.23 -1.26 -1.60 120.40 111.82 1jjg s VAL 35 Ca 0.26 -1.45 -0.28 0.00 -1.81 0.00 0.00 61.98 58.70 1jjg s VAL 35 Cb 0.07 -1.73 0.09 0.00 0.56 0.00 0.00 36.38 35.37 1jjg s VAL 35 CO 0.03 0.20 1.00 -2.28 -0.31 0.00 0.00 175.10 173.75 1jjg s HIS 36 N -0.91 -0.19 -0.11 2.82 5.04 -0.62 -4.95 115.29 116.38 1jjg s HIS 36 Ca 0.10 -0.02 -0.04 0.00 -1.54 0.00 0.00 55.06 53.56 1jjg s HIS 36 Cb -0.10 0.58 -0.04 0.00 0.04 0.00 0.00 32.58 33.07 1jjg s HIS 36 CO 0.03 -0.61 0.06 -2.00 -2.34 0.00 0.00 174.74 169.88 1jjg s GLU 37 N -3.05 3.26 0.34 2.88 2.12 -1.26 -0.75 118.70 122.24 1jjg s GLU 37 Ca 0.10 -0.30 -0.12 0.00 0.36 0.00 0.00 54.97 55.01 1jjg s GLU 37 Cb -0.00 -2.99 0.02 0.00 0.26 0.00 0.00 34.13 31.42 1jjg s GLU 37 CO -0.03 0.68 0.63 0.20 -0.54 0.00 0.00 175.26 176.21 1jjg s GLY 38 N -0.80 0.68 0.15 -1.50 0.00 -0.62 -4.88 107.32 100.35 1jjg s GLY 38 Ca 0.13 -0.95 -0.01 0.00 0.00 0.00 0.00 44.72 43.88 1jjg s GLY 38 CO 0.03 -0.55 0.34 -0.42 0.00 0.00 0.00 173.10 172.50 1jjg s ILE 39 N -3.02 5.24 0.38 0.90 -1.09 -0.94 -2.03 121.20 120.64 1jjg s ILE 39 Ca 0.21 -0.29 0.08 0.00 -2.23 0.00 0.00 60.65 58.42 1jjg s ILE 39 Cb -0.03 -3.68 -0.02 0.00 -1.58 0.00 0.00 42.46 37.15 1jjg s ILE 39 CO 0.13 -0.04 0.39 -0.69 -1.23 0.00 0.00 174.94 173.50 1jjg s VAL 40 N -1.72 3.12 0.19 2.92 1.01 -0.97 -1.90 120.40 123.03 1jjg s VAL 40 Ca 0.38 -1.27 -0.18 0.00 0.00 0.00 0.00 61.98 60.92 1jjg s VAL 40 Cb -0.12 -3.09 0.03 0.00 0.00 0.00 0.00 36.38 33.20 1jjg s VAL 40 CO 0.27 -0.07 0.52 -0.47 0.00 0.00 0.00 175.10 175.35 1jjg s TYR 41 N -2.37 -0.17 -0.08 5.22 5.04 0.85 -3.60 117.35 122.24 1jjg s TYR 41 Ca 0.47 -0.16 -0.01 0.00 -2.44 0.00 0.00 57.07 54.92 1jjg s TYR 41 Cb -0.06 0.40 -0.03 0.00 0.35 0.00 0.00 41.96 42.62 1jjg s TYR 41 CO 0.29 -0.89 -0.00 0.12 -1.34 0.00 0.00 175.55 173.72 1jjg s PHE 42 N -3.85 3.14 -0.31 4.97 5.36 -1.26 -1.80 117.98 124.22 1jjg s PHE 42 Ca 0.08 0.17 -0.01 0.00 -0.96 0.00 0.00 56.93 56.21 1jjg s PHE 42 Cb -0.01 -1.77 0.13 0.00 -0.34 0.00 0.00 43.02 41.03 1jjg s PHE 42 CO -0.05 0.46 0.23 0.15 -1.46 0.00 0.00 175.22 174.56 1jjg s LYS 43 N -0.94 0.36 -0.25 10.12 -0.14 -0.26 -4.85 119.74 123.78 1jjg s LYS 43 Ca 0.14 -0.60 -0.01 0.00 -1.36 0.00 0.00 55.97 54.14 1jjg s LYS 43 Cb -0.11 -0.96 0.01 0.00 -1.68 0.00 0.00 37.83 35.09 1jjg s LYS 43 CO 0.03 -1.08 0.03 -0.25 -0.76 0.00 0.00 175.35 173.32 1jjg n ASP 44 N 4.90 -1.51 0.00 2.83 9.92 -1.26 -0.04 116.55 131.39 1jjg n ASP 44 Ca 0.01 0.37 0.00 0.00 -0.53 0.00 0.00 54.79 54.64 1jjg n ASP 44 Cb 0.43 -1.40 0.00 0.00 -0.64 0.00 0.00 41.12 39.51 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 45 N -0.58 3.13 3.48 0.44 0.00 -1.26 -5.06 105.19 105.34 1jjg n GLY 45 Ca -0.02 -0.86 -0.28 0.00 0.00 0.00 0.00 46.02 44.86 1jjg n GLY 45 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1jjg s ILE 46 N 0.00 2.00 0.16 -0.61 2.07 0.94 -5.02 121.20 120.75 1jjg s ILE 46 Ca 0.00 0.00 0.08 0.00 -1.41 0.00 0.00 60.65 59.32 1jjg s ILE 46 Cb 0.00 -2.08 -0.04 0.00 0.13 0.00 0.00 42.46 40.47 1jjg s ILE 46 CO 0.00 -0.00 -0.04 -0.36 -1.91 0.00 0.00 174.94 172.63 1jjg s PHE 47 N -2.47 2.78 0.07 3.50 0.40 -0.57 -1.10 117.98 120.60 1jjg s PHE 47 Ca 0.68 -0.16 0.06 0.00 -0.60 0.00 0.00 56.93 56.91 1jjg s PHE 47 Cb -0.25 -1.37 -0.03 0.00 0.51 0.00 0.00 43.02 41.89 1jjg s PHE 47 CO 0.65 0.51 -0.15 0.21 0.70 0.00 0.00 175.22 177.13 1jjg s LYS 48 N -2.81 0.88 -0.04 0.44 2.20 -0.74 -0.48 119.74 119.19 1jjg s LYS 48 Ca 0.26 -0.96 0.04 0.00 -0.36 0.00 0.00 55.97 54.95 1jjg s LYS 48 Cb -0.09 -0.93 -0.00 0.00 -1.51 0.00 0.00 37.83 35.29 1jjg s LYS 48 CO 0.17 0.21 -0.14 0.08 -0.36 0.00 0.00 175.35 175.32 1jjg s VAL 49 N -1.19 1.17 -0.10 4.02 1.01 -0.88 -0.11 120.40 124.32 1jjg s VAL 49 Ca -0.00 -0.57 0.03 0.00 0.00 0.00 0.00 61.98 61.44 1jjg s VAL 49 Cb -0.10 -1.01 -0.01 0.00 0.00 0.00 0.00 36.38 35.26 1jjg s VAL 49 CO 0.02 0.35 -0.21 -0.60 0.00 0.00 0.00 175.10 174.66 1jjg s ARG 50 N 0.11 3.00 -1.27 2.72 3.52 -0.80 -0.94 118.95 125.29 1jjg s ARG 50 Ca -0.04 -0.82 -0.15 0.00 -0.13 0.00 0.00 55.73 54.60 1jjg s ARG 50 Cb -0.10 -2.37 0.12 0.00 -1.56 0.00 0.00 34.95 31.04 1jjg s ARG 50 CO 0.01 0.26 1.65 1.28 -0.81 0.00 0.00 175.30 177.70 1jjg n LEU 51 N 3.31 5.40 -4.69 -0.88 7.99 -0.96 -2.22 117.00 124.95 1jjg n LEU 51 Ca -0.18 -4.26 -0.42 0.00 -0.01 0.00 0.00 56.01 51.13 1jjg n LEU 51 Cb 0.53 -1.65 -0.03 0.00 -0.11 0.00 0.00 43.42 42.15 1jjg n LEU 51 CO 0.28 0.62 1.40 -0.22 -1.51 0.00 0.00 177.39 177.96 1jjg s LEU 52 N 2.38 4.38 0.00 2.23 2.96 -1.26 -2.82 118.68 126.55 1jjg s LEU 52 Ca 0.47 2.62 0.00 0.00 -0.22 0.00 0.00 54.13 56.99 1jjg s LEU 52 Cb 0.02 -3.56 0.00 0.00 0.50 0.00 0.00 46.19 43.15 1jjg s LEU 52 CO 0.02 -0.94 0.00 0.61 -1.32 0.00 0.00 176.35 174.72 1jjg n GLY 53 N 4.11 1.53 0.01 7.98 0.00 -1.26 -4.92 105.19 112.64 1jjg n GLY 53 Ca 0.17 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.19 1jjg n GLY 53 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1jjg n TYR 54 N 0.00 0.00 -2.78 1.61 9.36 -1.13 -5.09 117.16 119.13 1jjg n TYR 54 Ca 0.00 0.00 -0.01 0.00 3.32 0.00 0.00 57.90 61.21 1jjg n TYR 54 Cb 0.00 -0.07 -0.01 0.00 -0.63 0.00 0.00 39.34 38.63 1jjg n TYR 54 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 1jjg n GLU 55 N -1.87 -3.15 0.00 2.98 1.02 -1.25 -4.74 120.64 113.61 1jjg n GLU 55 Ca -0.02 2.57 0.00 0.00 -0.02 0.00 0.00 57.16 59.69 1jjg n GLU 55 Cb 0.36 -4.61 0.00 0.00 -0.02 0.00 0.00 31.44 27.17 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jjg n GLY 56 N 0.98 -0.13 3.22 0.62 0.00 -1.26 -5.10 105.19 103.52 1jjg n GLY 56 Ca -0.06 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.58 1jjg n GLY 56 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1jjg s HIS 57 N -0.86 3.37 -0.30 1.61 3.76 -1.26 -4.70 115.29 116.91 1jjg s HIS 57 Ca 0.00 -1.75 -0.04 0.00 -0.15 0.00 0.00 55.06 53.12 1jjg s HIS 57 Cb 0.00 -2.80 0.04 0.00 1.11 0.00 0.00 32.58 30.93 1jjg s HIS 57 CO 0.00 -0.85 0.03 -2.00 -0.85 0.00 0.00 174.74 171.07 1jjg s GLU 58 N 1.34 2.63 0.43 1.40 -6.30 -0.31 -2.26 118.70 115.62 1jjg s GLU 58 Ca 0.02 -1.15 0.08 0.00 -2.50 0.00 0.00 54.97 51.43 1jjg s GLU 58 Cb -0.22 -3.24 -0.00 0.00 0.00 0.00 0.00 34.13 30.67 1jjg s GLU 58 CO 0.00 -0.57 0.48 0.00 0.02 0.00 0.00 175.26 175.19 1jjg s ILE 60 N -2.44 0.74 -0.31 0.00 -4.36 0.03 -2.08 121.20 112.79 1jjg s ILE 60 Ca 0.51 -0.23 -0.14 0.00 -0.26 0.00 0.00 60.65 60.53 1jjg s ILE 60 Cb -0.06 -0.74 -0.03 0.00 1.25 0.00 0.00 42.46 42.88 1jjg s ILE 60 CO 0.30 0.28 0.32 -0.22 0.24 0.00 0.00 174.94 175.86 1jjg s LEU 61 N 0.95 4.25 0.00 0.37 2.96 0.37 -0.07 118.68 127.50 1jjg s LEU 61 Ca -0.10 -0.05 0.00 0.00 -0.22 0.00 0.00 54.13 53.75 1jjg s LEU 61 Cb -0.15 -2.31 0.00 0.00 0.50 0.00 0.00 46.19 44.24 1jjg s LEU 61 CO 0.00 -0.23 0.00 0.00 -1.32 0.00 0.00 176.35 174.80 1jjg n LEU 62 N 5.29 0.45 0.02 -0.68 -0.00 -1.01 -1.51 117.00 119.57 1jjg n LEU 62 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.91 1jjg n LEU 62 Cb 0.50 0.00 0.31 0.00 -0.00 0.00 0.00 43.42 44.23 1jjg n LEU 62 CO 0.38 0.07 0.92 0.44 -0.00 0.00 0.00 177.39 179.20 1jjg h ASP 63 N 0.00 0.45 -0.45 1.45 3.32 -1.88 -2.78 116.42 116.53 1jjg h ASP 63 Ca 0.00 -0.09 0.08 0.00 0.02 0.00 0.00 57.03 57.05 1jjg h ASP 63 Cb 0.37 -0.12 -0.07 0.00 0.22 0.00 0.00 39.33 39.74 1jjg h ASP 63 CO 0.00 0.54 0.01 0.22 -1.72 0.00 0.00 179.24 178.29 1jjg h TYR 64 N 0.45 -0.01 0.00 4.55 3.20 -1.80 -3.07 116.97 120.30 1jjg h TYR 64 Ca 0.10 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.00 1jjg h TYR 64 Cb 0.35 0.07 0.00 0.00 1.54 0.00 0.00 36.73 38.69 1jjg h TYR 64 CO 0.01 -0.08 0.00 -0.11 -1.64 0.00 0.00 178.16 176.34 1jjg n LEU 65 N -5.20 0.00 -0.79 2.82 7.94 -1.05 -4.89 117.00 115.84 1jjg n LEU 65 Ca 0.04 0.69 0.02 0.00 -1.11 0.00 0.00 56.01 55.65 1jjg n LEU 65 Cb 0.24 -0.19 -0.01 0.00 0.53 0.00 0.00 43.42 43.98 1jjg n LEU 65 CO 0.18 -0.19 -0.27 -3.20 -1.11 0.00 0.00 177.39 172.80 1jjg n ASN 66 N -1.63 -4.24 -4.55 1.96 2.85 -1.16 -4.49 115.26 104.00 1jjg n ASN 66 Ca 0.00 0.91 -0.28 0.00 -0.11 0.00 0.00 54.58 55.10 1jjg n ASN 66 Cb 0.00 -2.20 -0.05 0.00 1.24 0.00 0.00 39.78 38.78 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 -2.11 0.00 0.00 177.26 174.84 1jjg s TYR 67 N -4.48 1.33 0.10 1.20 2.02 -1.26 -4.37 117.35 111.89 1jjg s TYR 67 Ca 0.00 1.38 0.00 0.00 -0.37 0.00 0.00 57.07 58.08 1jjg s TYR 67 Cb 0.00 -3.72 0.00 0.00 -0.40 0.00 0.00 41.96 37.84 1jjg s TYR 67 CO 0.00 -2.05 0.00 0.54 -1.57 0.00 0.00 175.55 172.47 1jjg n ARG 68 N 8.96 0.00 -2.48 -0.62 1.74 -1.26 -5.16 116.66 117.84 1jjg n ARG 68 Ca 0.37 0.00 -0.05 0.00 -0.77 0.00 0.00 57.85 57.40 1jjg n ARG 68 Cb 0.49 0.00 -0.01 0.00 -1.02 0.00 0.00 32.46 31.92 1jjg n ARG 68 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jjg n GLN 69 N -2.76 0.89 0.00 5.56 0.00 -1.26 -5.08 117.38 114.73 1jjg n GLN 69 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 57.00 56.31 1jjg n GLN 69 Cb 0.00 0.37 0.00 0.00 0.00 0.00 0.00 30.24 30.61 1jjg n GLN 69 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.06 173.59 1jjg n ASP 70 N -1.93 0.00 -2.69 2.61 2.03 -1.26 -5.00 116.55 110.31 1jjg n ASP 70 Ca -0.01 0.00 -0.06 0.00 0.52 0.00 0.00 54.79 55.23 1jjg n ASP 70 Cb 0.12 0.00 0.09 0.00 -0.72 0.00 0.00 41.12 40.61 1jjg n ASP 70 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 1jjg n THR 71 N -1.51 0.00 -3.08 5.18 5.66 -1.26 -5.01 114.28 114.27 1jjg n THR 71 Ca 0.00 -1.30 -0.21 0.00 -3.05 0.00 0.00 64.05 59.49 1jjg n THR 71 Cb 0.00 0.95 -0.03 0.00 -1.55 0.00 0.00 70.33 69.69 1jjg n THR 71 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1jjg n LEU 72 N -0.48 2.29 -3.00 1.09 4.77 -1.26 -4.98 117.00 115.43 1jjg n LEU 72 Ca -0.08 -5.26 0.03 0.00 -0.03 0.00 0.00 56.01 50.67 1jjg n LEU 72 Cb 0.79 0.21 0.00 0.00 -2.33 0.00 0.00 43.42 42.09 1jjg n LEU 72 CO -0.08 2.31 0.36 -1.81 -1.33 0.00 0.00 177.39 176.84 1jjg s ASP 73 N -2.85 -0.76 0.36 -1.43 1.01 -1.26 -5.01 116.67 106.72 1jjg s ASP 73 Ca 0.43 -0.22 0.15 0.00 0.71 0.00 0.00 52.55 53.63 1jjg s ASP 73 Cb 0.32 1.14 0.68 0.00 1.01 0.00 0.00 42.92 46.07 1jjg s ASP 73 CO -0.10 -0.10 1.77 0.03 0.21 0.00 0.00 175.17 176.97 1jjg h ARG 74 N 6.49 0.00 0.00 8.23 3.08 -2.02 -2.61 114.38 127.54 1jjg h ARG 74 Ca -0.03 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.95 1jjg h ARG 74 Cb 1.20 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.24 1jjg h ARG 74 CO -0.02 0.42 -0.35 -0.07 -1.07 0.00 0.00 179.97 178.88 1jjg h LEU 75 N 0.00 0.00 -1.54 3.04 3.38 -2.00 -2.82 115.31 115.37 1jjg h LEU 75 Ca -0.00 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1jjg h LEU 75 Cb 0.81 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1jjg h LEU 75 CO 0.05 0.35 -0.04 0.11 0.09 0.00 0.00 178.44 179.01 1jjg h LYS 76 N 0.00 0.25 0.00 1.13 1.79 -1.87 -1.77 116.57 116.09 1jjg h LYS 76 Ca -0.00 -0.04 -0.15 0.00 -2.18 0.00 0.00 60.65 58.28 1jjg h LYS 76 Cb 0.79 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 31.37 1jjg h LYS 76 CO 0.05 0.31 -0.70 0.93 -1.08 0.00 0.00 179.45 178.96 1jjg h GLU 77 N 0.24 0.00 0.00 3.15 5.08 -1.60 -1.74 114.58 119.71 1jjg h GLU 77 Ca 0.06 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.29 1jjg h GLU 77 Cb 0.24 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 1jjg h GLU 77 CO 0.01 0.70 -0.61 -0.09 -1.00 0.00 0.00 179.01 178.01 1jjg h ARG 78 N 0.00 0.00 0.13 2.33 2.43 -1.36 -3.32 114.38 114.59 1jjg h ARG 78 Ca -0.01 0.00 -0.36 0.00 -0.81 0.00 0.00 59.98 58.80 1jjg h ARG 78 Cb 1.32 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.86 1jjg h ARG 78 CO 0.09 0.61 -1.97 -0.07 -1.51 0.00 0.00 179.97 177.13 1jjg h LEU 79 N 0.00 0.44 -9.11 3.80 4.07 -1.34 -3.47 115.31 109.70 1jjg h LEU 79 Ca -0.01 -0.96 -0.52 0.00 0.08 0.00 0.00 57.88 56.48 1jjg h LEU 79 Cb 1.35 -0.14 0.25 0.00 1.08 0.00 0.00 40.66 43.19 1jjg h LEU 79 CO 0.08 1.85 -2.08 0.55 -1.08 0.00 0.00 178.44 177.77 1jjg n VAL 80 N -3.50 0.00 0.00 1.22 3.14 -0.66 -2.22 118.33 116.31 1jjg n VAL 80 Ca -0.31 -0.26 0.00 0.00 -2.96 0.00 0.00 64.34 60.81 1jjg n VAL 80 Cb 1.05 -0.09 0.00 0.00 -1.06 0.00 0.00 33.84 33.74 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1jjg n GLY 81 N 3.25 1.78 3.03 7.55 0.00 -1.24 -4.97 105.19 114.60 1jjg n GLY 81 Ca -0.01 -0.21 -0.37 0.00 0.00 0.00 0.00 46.02 45.43 1jjg n GLY 81 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1jjg n ARG 82 N 0.00 -0.10 -3.78 1.61 0.00 -0.94 -2.30 116.66 111.14 1jjg n ARG 82 Ca 0.00 -0.03 -0.36 0.00 -0.00 0.00 0.00 57.85 57.46 1jjg n ARG 82 Cb 0.00 -1.08 -0.06 0.00 0.00 0.00 0.00 32.46 31.33 1jjg n ARG 82 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1jjg s VAL 83 N -2.03 5.36 0.32 5.15 0.11 -1.26 -2.63 120.40 125.41 1jjg s VAL 83 Ca 0.40 0.29 -0.08 0.00 -2.93 0.00 0.00 61.98 59.65 1jjg s VAL 83 Cb -0.04 -3.52 0.01 0.00 -1.53 0.00 0.00 36.38 31.31 1jjg s VAL 83 CO 0.73 0.52 0.53 0.27 -3.33 0.00 0.00 175.10 173.82 1jjg s ILE 84 N -1.14 0.00 -0.50 7.04 -0.00 -0.86 -4.96 121.20 120.78 1jjg s ILE 84 Ca 0.21 -1.43 -0.16 0.00 -0.00 0.00 0.00 60.65 59.27 1jjg s ILE 84 Cb -0.13 -2.53 0.09 0.00 -0.00 0.00 0.00 42.46 39.89 1jjg s ILE 84 CO 0.10 0.00 0.47 -0.75 -0.00 0.00 0.00 174.94 174.77 1jjg s LYS 85 N -3.26 3.00 0.50 0.37 2.20 -1.26 -1.59 119.74 119.70 1jjg s LYS 85 Ca 0.25 -1.38 0.07 0.00 -0.36 0.00 0.00 55.97 54.55 1jjg s LYS 85 Cb -0.01 -4.18 0.02 0.00 -1.51 0.00 0.00 37.83 32.15 1jjg s LYS 85 CO 0.15 -1.17 0.44 0.95 -0.36 0.00 0.00 175.35 175.36 1jjg s THR 86 N 1.83 2.11 0.19 3.43 -4.23 0.07 -4.82 115.64 114.21 1jjg s THR 86 Ca 0.06 -1.37 0.05 0.00 -1.18 0.00 0.00 61.69 59.24 1jjg s THR 86 Cb -0.25 -2.49 -0.04 0.00 1.34 0.00 0.00 72.50 71.07 1jjg s THR 86 CO 0.06 0.00 0.23 -0.13 -0.54 0.00 0.00 174.62 174.24 1jjg s ARG 87 N -4.27 3.17 -0.47 3.99 1.81 -0.84 -1.58 118.95 120.75 1jjg s ARG 87 Ca 0.43 -0.79 -0.17 0.00 -1.72 0.00 0.00 55.73 53.48 1jjg s ARG 87 Cb -0.03 -2.78 0.05 0.00 -0.45 0.00 0.00 34.95 31.75 1jjg s ARG 87 CO 0.26 0.47 0.49 0.08 -0.68 0.00 0.00 175.30 175.93 1jjg s VAL 88 N -1.85 5.06 0.17 3.52 1.01 -0.63 -2.35 120.40 125.33 1jjg s VAL 88 Ca 0.33 -0.66 -0.14 0.00 0.00 0.00 0.00 61.98 61.51 1jjg s VAL 88 Cb -0.10 -4.17 0.06 0.00 0.00 0.00 0.00 36.38 32.18 1jjg s VAL 88 CO 0.26 -0.62 1.82 0.58 0.00 0.00 0.00 175.10 177.13 1jjg h VAL 89 N 5.79 1.15 0.00 2.92 2.07 -1.38 -3.28 116.25 123.52 1jjg h VAL 89 Ca -0.28 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 66.92 1jjg h VAL 89 Cb 1.10 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1jjg h VAL 89 CO 0.89 0.15 0.00 -1.14 0.02 0.00 0.00 177.57 177.49 1jjg n ARG 90 N -4.69 0.00 -2.51 1.57 0.63 -1.21 -4.54 116.66 105.92 1jjg n ARG 90 Ca 0.03 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.63 1jjg n ARG 90 Cb 0.04 0.00 -0.04 0.00 0.45 0.00 0.00 32.46 32.91 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1jjg s ALA 91 N 0.00 2.97 -0.40 5.13 0.00 -1.26 -1.68 121.76 126.52 1jjg s ALA 91 Ca 0.00 0.37 0.05 0.00 0.00 0.00 0.00 51.96 52.38 1jjg s ALA 91 Cb 0.00 -3.17 0.31 0.00 0.00 0.00 0.00 23.12 20.26 1jjg s ALA 91 CO 0.00 -0.22 1.21 -3.47 0.00 0.00 0.00 175.76 173.28 1jjg n ASP 92 N -1.21 -1.90 0.00 0.00 -0.08 -1.12 -4.93 116.55 107.30 1jjg n ASP 92 Ca 0.08 -2.81 0.00 0.00 -1.51 0.00 0.00 54.79 50.55 1jjg n ASP 92 Cb 0.54 1.52 0.00 0.00 2.34 0.00 0.00 41.12 45.52 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 93 N 0.67 -0.61 0.27 0.27 0.00 -1.26 -4.45 105.19 100.07 1jjg n GLY 93 Ca 0.02 -2.03 0.11 0.00 0.00 0.00 0.00 46.02 44.12 1jjg n GLY 93 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jjg h LEU 94 N 0.00 0.00 -9.53 0.99 3.38 -1.91 -3.41 115.31 104.83 1jjg h LEU 94 Ca 0.00 0.00 -0.66 0.00 0.09 0.00 0.00 57.88 57.31 1jjg h LEU 94 Cb 0.00 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.66 1jjg h LEU 94 CO 0.00 0.05 -0.51 -0.31 0.09 0.00 0.00 178.44 177.77 1jjg s TYR 95 N -4.68 3.50 0.16 1.13 2.02 -1.25 -1.17 117.35 117.07 1jjg s TYR 95 Ca -0.04 0.44 0.03 0.00 -0.37 0.00 0.00 57.07 57.13 1jjg s TYR 95 Cb 0.15 -1.94 -0.05 0.00 -0.40 0.00 0.00 41.96 39.73 1jjg s TYR 95 CO 0.61 0.64 -0.03 0.08 -1.57 0.00 0.00 175.55 175.28 1jjg s VAL 96 N -0.83 0.85 0.00 0.71 1.01 -0.42 -2.80 120.40 118.91 1jjg s VAL 96 Ca 0.14 -2.00 -0.04 0.00 0.00 0.00 0.00 61.98 60.08 1jjg s VAL 96 Cb -0.12 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.20 1jjg s VAL 96 CO 0.03 -0.58 0.21 -1.81 0.00 0.00 0.00 175.10 172.95 1jjg s ASP 97 N -3.17 6.40 -0.01 3.32 1.11 -0.67 -0.79 116.67 122.87 1jjg s ASP 97 Ca 0.21 0.40 0.01 0.00 0.18 0.00 0.00 52.55 53.35 1jjg s ASP 97 Cb 0.05 -2.03 0.00 0.00 1.07 0.00 0.00 42.92 42.02 1jjg s ASP 97 CO 0.02 0.25 -0.02 -0.22 1.18 0.00 0.00 175.17 176.38 1jjg s LEU 98 N -1.93 1.89 -0.04 1.23 1.98 0.90 -1.03 118.68 121.68 1jjg s LEU 98 Ca 0.28 -0.04 0.01 0.00 -2.89 0.00 0.00 54.13 51.49 1jjg s LEU 98 Cb -0.13 -0.14 0.02 0.00 0.66 0.00 0.00 46.19 46.60 1jjg s LEU 98 CO 0.18 0.01 -0.04 -0.60 -1.89 0.00 0.00 176.35 174.02 1jjg s ARG 99 N 0.09 0.80 -0.53 1.98 3.52 -0.99 -2.39 118.95 121.42 1jjg s ARG 99 Ca -0.01 -0.09 -0.19 0.00 -0.13 0.00 0.00 55.73 55.32 1jjg s ARG 99 Cb -0.03 -0.83 0.08 0.00 -1.56 0.00 0.00 34.95 32.61 1jjg s ARG 99 CO -0.00 -0.09 0.62 0.50 -0.81 0.00 0.00 175.30 175.52 1jjg s ARG 100 N 0.96 3.08 0.41 5.12 3.00 -1.26 -1.99 118.95 128.26 1jjg s ARG 100 Ca -0.11 -1.09 -0.24 0.00 -1.00 0.00 0.00 55.73 53.29 1jjg s ARG 100 Cb -0.14 -4.16 -0.12 0.00 0.00 0.00 0.00 34.95 30.53 1jjg s ARG 100 CO -0.00 -1.30 0.83 1.97 0.00 0.00 0.00 175.30 176.80 1jjg n PHE 101 N 6.09 0.54 -0.07 5.12 -1.74 -1.26 -4.55 117.46 121.58 1jjg n PHE 101 Ca -0.08 0.60 0.00 0.00 -0.56 0.00 0.00 57.45 57.40 1jjg n PHE 101 Cb 0.44 -2.14 0.00 0.00 1.52 0.00 0.00 39.48 39.31 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.56 0.00 0.00 176.76 176.54