#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjg s THR 2 N 0.00 -0.41 0.20 2.03 -4.23 -1.26 -5.13 115.64 106.85 1jjg s THR 2 Ca 0.00 0.15 -0.30 0.00 -1.18 0.00 0.00 61.69 60.36 1jjg s THR 2 Cb 0.00 -0.54 -0.09 0.00 1.34 0.00 0.00 72.50 73.21 1jjg s THR 2 CO 0.00 0.01 1.32 -0.69 -0.54 0.00 0.00 174.62 174.72 1jjg s VAL 3 N 2.41 3.16 0.00 2.29 1.01 -1.26 -4.92 120.40 123.09 1jjg s VAL 3 Ca 0.04 0.96 0.00 0.00 0.00 0.00 0.00 61.98 62.98 1jjg s VAL 3 Cb -0.13 -3.61 0.00 0.00 0.00 0.00 0.00 36.38 32.63 1jjg s VAL 3 CO -0.10 0.15 0.00 -0.38 0.00 0.00 0.00 175.10 174.76 1jjg n ILE 4 N 2.59 0.00 -3.32 2.22 5.41 -1.26 -5.07 119.36 119.93 1jjg n ILE 4 Ca 0.06 0.00 -0.26 0.00 1.00 0.00 0.00 62.75 63.55 1jjg n ILE 4 Cb 0.43 -0.88 0.03 0.00 -0.71 0.00 0.00 39.64 38.51 1jjg n ILE 4 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1jjg n LYS 5 N -2.49 -1.76 -2.61 0.38 5.02 -1.26 -4.85 118.16 110.59 1jjg n LYS 5 Ca 0.00 1.47 -0.42 0.00 -2.02 0.00 0.00 58.31 57.34 1jjg n LYS 5 Cb 0.00 -2.53 -0.03 0.00 -0.02 0.00 0.00 35.03 32.45 1jjg n LYS 5 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1jjg s PRO 6 N -2.17 4.40 0.29 1.97 0.04 -1.26 -5.00 135.00 133.28 1jjg s PRO 6 Ca 0.28 1.49 -0.30 0.00 0.04 0.00 0.00 61.00 62.51 1jjg s PRO 6 Cb -0.04 -3.54 -0.11 0.00 0.04 0.00 0.00 34.50 30.85 1jjg s PRO 6 CO 0.69 -0.35 1.58 -1.12 0.04 0.00 0.00 177.00 177.84 1jjg s SER 7 N 1.22 6.40 -0.33 6.66 0.01 -1.26 -4.98 113.70 121.42 1jjg s SER 7 Ca 0.51 2.93 -0.01 0.00 1.31 0.00 0.00 55.95 60.68 1jjg s SER 7 Cb -0.21 -2.63 0.11 0.00 0.21 0.00 0.00 66.02 63.50 1jjg s SER 7 CO 0.20 -0.89 0.15 -0.55 0.41 0.00 0.00 173.24 172.56 1jjg s SER 8 N 0.47 3.60 0.43 2.44 0.15 -1.26 -5.12 113.70 114.42 1jjg s SER 8 Ca 0.63 -1.80 -0.23 0.00 0.70 0.00 0.00 55.95 55.25 1jjg s SER 8 Cb -0.47 -0.64 -0.08 0.00 -1.71 0.00 0.00 66.02 63.12 1jjg s SER 8 CO 0.48 -0.38 1.07 -0.13 1.20 0.00 0.00 173.24 175.48 1jjg s ARG 9 N 1.46 3.98 -1.11 5.44 1.81 -1.26 -4.93 118.95 124.34 1jjg s ARG 9 Ca 0.12 1.54 -0.22 0.00 -1.72 0.00 0.00 55.73 55.46 1jjg s ARG 9 Cb -0.19 -2.41 0.03 0.00 -0.45 0.00 0.00 34.95 31.93 1jjg s ARG 9 CO -0.19 -0.30 1.64 -1.25 -0.68 0.00 0.00 175.30 174.52 1jjg s PRO 10 N -2.71 3.51 -0.39 3.54 0.04 -1.26 -4.66 135.00 133.06 1jjg s PRO 10 Ca 0.61 -1.32 0.01 0.00 0.04 0.00 0.00 61.00 60.35 1jjg s PRO 10 Cb -0.22 -5.37 0.26 0.00 0.04 0.00 0.00 34.50 29.21 1jjg s PRO 10 CO 0.27 -2.51 1.11 -2.13 0.04 0.00 0.00 177.00 173.78 1jjg n ARG 11 N 8.67 0.38 -0.00 4.56 0.00 -1.26 -5.02 116.66 123.99 1jjg n ARG 11 Ca 0.40 -1.10 -0.17 0.00 -0.00 0.00 0.00 57.85 56.98 1jjg n ARG 11 Cb 0.49 -0.70 -0.13 0.00 0.00 0.00 0.00 32.46 32.11 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.63 176.63 1jjg h PRO 12 N 3.45 0.23 0.00 -0.14 0.13 -2.03 -3.45 132.00 130.20 1jjg h PRO 12 Ca -0.20 -0.31 -0.03 0.00 -0.87 0.00 0.00 66.00 64.58 1jjg h PRO 12 Cb 1.14 0.10 -0.03 0.00 0.13 0.00 0.00 31.00 32.34 1jjg h PRO 12 CO 0.01 1.08 -0.07 -2.13 -0.23 0.00 0.00 178.00 176.66 1jjg n ARG 13 N -4.34 0.02 -3.17 0.86 0.63 -1.26 -5.06 116.66 104.34 1jjg n ARG 13 Ca -0.11 -0.26 -0.13 0.00 -0.92 0.00 0.00 57.85 56.43 1jjg n ARG 13 Cb 0.64 0.48 0.01 0.00 0.45 0.00 0.00 32.46 34.05 1jjg n ARG 13 CO 0.00 0.00 0.00 1.17 -2.51 0.00 0.00 177.63 176.29 1jjg n LYS 14 N -0.02 -1.60 -0.06 -0.14 4.81 -1.26 -4.92 118.16 114.97 1jjg n LYS 14 Ca -0.07 1.49 0.02 0.00 -0.87 0.00 0.00 58.31 58.88 1jjg n LYS 14 Cb 0.38 -2.65 0.03 0.00 0.02 0.00 0.00 35.03 32.80 1jjg n LYS 14 CO 0.00 0.00 0.00 0.27 1.17 0.00 0.00 177.40 178.84 1jjg n ASN 15 N 0.53 1.36 0.00 3.14 0.23 -1.26 -5.06 115.26 114.21 1jjg n ASN 15 Ca -0.01 -1.94 0.00 0.00 -0.53 0.00 0.00 54.58 52.10 1jjg n ASN 15 Cb 0.47 -0.10 0.00 0.00 -2.08 0.00 0.00 39.78 38.07 1jjg n ASN 15 CO 0.00 0.00 0.00 0.29 -0.93 0.00 0.00 177.26 176.62 1jjg n LYS 16 N -0.49 0.00 -0.04 -3.83 5.02 -1.26 -4.93 118.16 112.62 1jjg n LYS 16 Ca 0.03 0.00 0.01 0.00 -2.02 0.00 0.00 58.31 56.32 1jjg n LYS 16 Cb 0.43 0.00 -0.00 0.00 -0.02 0.00 0.00 35.03 35.44 1jjg n LYS 16 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1jjg n ASN 17 N 5.71 -2.05 -4.10 4.39 5.15 -1.26 -4.97 115.26 118.13 1jjg n ASN 17 Ca 0.00 0.05 -0.16 0.00 -0.60 0.00 0.00 54.58 53.87 1jjg n ASN 17 Cb 0.00 -0.14 -0.10 0.00 -0.53 0.00 0.00 39.78 39.02 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 -0.13 0.27 -1.18 -1.44 -4.36 -1.26 -4.89 121.20 108.21 1jjg s ILE 18 Ca 0.00 -2.00 -0.02 0.00 -0.26 0.00 0.00 60.65 58.37 1jjg s ILE 18 Cb 0.00 -2.54 -0.02 0.00 1.25 0.00 0.00 42.46 41.15 1jjg s ILE 18 CO 0.00 0.00 0.92 1.17 0.24 0.00 0.00 174.94 177.27 1jjg n LYS 19 N -0.46 -5.02 -2.56 0.37 3.00 -1.26 -4.89 118.16 107.34 1jjg n LYS 19 Ca 0.01 0.80 -0.41 0.00 -0.00 0.00 0.00 58.31 58.71 1jjg n LYS 19 Cb 0.65 -5.68 0.01 0.00 0.00 0.00 0.00 35.03 30.02 1jjg n LYS 19 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 1jjg n VAL 20 N -3.93 5.74 -3.51 3.15 3.14 -1.26 -4.84 118.33 116.83 1jjg n VAL 20 Ca -0.23 -5.58 -0.29 0.00 -2.96 0.00 0.00 64.34 55.28 1jjg n VAL 20 Cb 0.66 -1.78 -0.13 0.00 -1.06 0.00 0.00 33.84 31.53 1jjg n VAL 20 CO 0.00 0.00 0.00 0.20 -6.46 0.00 0.00 176.83 170.57 1jjg s ASN 21 N -0.98 3.21 -0.07 6.55 -0.87 -1.26 -4.94 114.94 116.57 1jjg s ASN 21 Ca 0.41 -1.93 0.17 0.00 -1.57 0.00 0.00 52.86 49.94 1jjg s ASN 21 Cb 0.16 -0.43 0.34 0.00 -0.02 0.00 0.00 41.25 41.30 1jjg s ASN 21 CO -0.08 -0.35 1.15 0.35 -2.57 0.00 0.00 177.10 175.61 1jjg n THR 22 N 4.40 0.74 -0.37 1.60 -2.24 -1.26 -5.09 114.28 112.05 1jjg n THR 22 Ca 0.06 -1.53 -0.21 0.00 -2.27 0.00 0.00 64.05 60.10 1jjg n THR 22 Cb 0.38 0.49 0.21 0.00 -2.10 0.00 0.00 70.33 69.31 1jjg n THR 22 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1jjg n TYR 23 N -0.17 -3.04 -2.70 4.78 4.01 -1.26 -4.77 117.16 114.00 1jjg n TYR 23 Ca 0.09 -0.37 -0.43 0.00 -0.16 0.00 0.00 57.90 57.04 1jjg n TYR 23 Cb 0.91 -1.28 -0.01 0.00 -0.31 0.00 0.00 39.34 38.64 1jjg n TYR 23 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1jjg s ARG 24 N -4.13 3.80 0.63 -0.72 3.00 -1.26 -4.86 118.95 115.41 1jjg s ARG 24 Ca 0.47 -1.76 0.00 0.00 0.00 0.00 0.00 55.73 54.43 1jjg s ARG 24 Cb -0.08 -5.28 0.00 0.00 0.00 0.00 0.00 34.95 29.59 1jjg s ARG 24 CO 0.39 -2.07 0.00 2.41 0.00 0.00 0.00 175.30 176.03 1jjg n THR 25 N 6.09 -1.66 -3.47 0.02 -1.04 -1.26 -5.02 114.28 107.93 1jjg n THR 25 Ca 0.37 1.16 0.01 0.00 -2.04 0.00 0.00 64.05 63.54 1jjg n THR 25 Cb 0.48 -1.82 -0.04 0.00 -1.82 0.00 0.00 70.33 67.13 1jjg n THR 25 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1jjg s SER 26 N -6.69 -0.79 -0.46 8.00 0.01 -1.26 -5.10 113.70 107.41 1jjg s SER 26 Ca 0.00 1.05 0.04 0.00 1.31 0.00 0.00 55.95 58.35 1jjg s SER 26 Cb 0.00 1.88 0.22 0.00 0.21 0.00 0.00 66.02 68.33 1jjg s SER 26 CO 0.00 -0.15 0.89 0.00 0.41 0.00 0.00 173.24 174.39 1jjg n ALA 27 N 5.16 -2.16 -3.56 1.44 0.00 -1.26 -5.06 120.51 115.07 1jjg n ALA 27 Ca -0.10 -0.94 -0.27 0.00 0.00 0.00 0.00 53.44 52.14 1jjg n ALA 27 Cb 0.51 -1.87 -0.09 0.00 0.00 0.00 0.00 19.45 18.00 1jjg n ALA 27 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1jjg n MET 28 N 2.28 2.15 -0.26 0.00 2.81 -1.26 -4.90 117.12 117.93 1jjg n MET 28 Ca 0.12 -4.49 0.33 0.00 -1.81 0.00 0.00 57.70 51.85 1jjg n MET 28 Cb 0.61 -2.19 0.69 0.00 -0.71 0.00 0.00 33.22 31.62 1jjg n MET 28 CO 0.00 0.00 0.00 -0.44 1.51 0.00 0.00 175.97 177.04 1jjg h ASP 29 N 4.58 0.00 -4.12 7.83 3.32 -2.01 -3.05 116.42 122.97 1jjg h ASP 29 Ca 0.18 0.00 -0.63 0.00 0.02 0.00 0.00 57.03 56.59 1jjg h ASP 29 Cb 0.71 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.85 1jjg h ASP 29 CO 0.77 0.00 -0.66 -0.22 -1.72 0.00 0.00 179.24 177.40 1jjg s LEU 30 N -7.64 3.96 -0.55 1.55 1.98 -1.26 -5.05 118.68 111.68 1jjg s LEU 30 Ca -0.04 -2.84 -0.36 0.00 -2.89 0.00 0.00 54.13 47.99 1jjg s LEU 30 Cb 0.20 -1.50 -0.16 0.00 0.66 0.00 0.00 46.19 45.40 1jjg s LEU 30 CO 0.68 -0.25 2.30 -1.20 -1.89 0.00 0.00 176.35 175.99 1jjg n SER 31 N 3.32 1.32 -4.60 3.68 7.64 -1.15 -4.83 113.62 119.00 1jjg n SER 31 Ca 0.06 0.36 -0.43 0.00 1.01 0.00 0.00 58.87 59.86 1jjg n SER 31 Cb 0.33 -1.11 -0.02 0.00 -1.01 0.00 0.00 64.21 62.41 1jjg n SER 31 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1jjg s PRO 32 N 6.94 3.72 0.00 1.43 0.04 -1.26 -3.63 135.00 142.23 1jjg s PRO 32 Ca 1.17 0.74 0.00 0.00 0.04 0.00 0.00 61.00 62.95 1jjg s PRO 32 Cb -1.08 -3.93 0.00 0.00 0.04 0.00 0.00 34.50 29.54 1jjg s PRO 32 CO 0.52 -1.38 0.00 0.41 0.04 0.00 0.00 177.00 176.59 1jjg n GLY 33 N 4.81 1.88 4.01 0.56 0.00 -1.13 -5.06 105.19 110.25 1jjg n GLY 33 Ca 0.13 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.97 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1jjg s SER 34 N -1.88 5.48 0.30 1.61 0.15 -1.24 -4.85 113.70 113.28 1jjg s SER 34 Ca 0.00 -0.55 0.11 0.00 0.70 0.00 0.00 55.95 56.21 1jjg s SER 34 Cb 0.00 -0.41 -0.05 0.00 -1.71 0.00 0.00 66.02 63.84 1jjg s SER 34 CO 0.00 -0.90 -0.13 -0.69 1.20 0.00 0.00 173.24 172.73 1jjg s VAL 35 N -2.44 2.52 0.00 4.45 1.01 -1.26 -1.32 120.40 123.36 1jjg s VAL 35 Ca 0.56 -2.25 -0.30 0.00 0.00 0.00 0.00 61.98 59.99 1jjg s VAL 35 Cb -0.09 -2.51 0.11 0.00 0.00 0.00 0.00 36.38 33.89 1jjg s VAL 35 CO 0.34 -0.32 1.15 -2.28 0.00 0.00 0.00 175.10 173.99 1jjg s HIS 36 N -2.52 -0.11 -0.18 5.22 2.46 -0.67 -4.97 115.29 114.52 1jjg s HIS 36 Ca 0.31 -0.05 -0.11 0.00 0.47 0.00 0.00 55.06 55.69 1jjg s HIS 36 Cb -0.02 0.57 -0.05 0.00 -0.13 0.00 0.00 32.58 32.94 1jjg s HIS 36 CO 0.16 -0.44 0.19 -1.21 -2.47 0.00 0.00 174.74 170.97 1jjg s GLU 37 N -2.72 4.17 0.32 2.88 2.02 -1.26 -1.53 118.70 122.58 1jjg s GLU 37 Ca 0.12 -0.11 -0.07 0.00 0.02 0.00 0.00 54.97 54.93 1jjg s GLU 37 Cb 0.02 -3.41 0.01 0.00 0.10 0.00 0.00 34.13 30.84 1jjg s GLU 37 CO -0.03 0.31 0.50 0.20 0.02 0.00 0.00 175.26 176.26 1jjg s GLY 38 N 0.31 1.06 0.25 -1.39 0.00 -0.65 -4.94 107.32 101.96 1jjg s GLY 38 Ca 0.11 -1.24 0.02 0.00 0.00 0.00 0.00 44.72 43.62 1jjg s GLY 38 CO 0.00 -0.81 0.41 -0.42 0.00 0.00 0.00 173.10 172.27 1jjg s ILE 39 N -3.28 5.22 0.49 0.90 1.01 -0.77 -2.20 121.20 122.55 1jjg s ILE 39 Ca 0.26 -0.69 0.04 0.00 0.00 0.00 0.00 60.65 60.26 1jjg s ILE 39 Cb -0.01 -3.82 -0.02 0.00 0.01 0.00 0.00 42.46 38.62 1jjg s ILE 39 CO 0.16 -0.33 0.14 -0.69 0.00 0.00 0.00 174.94 174.21 1jjg s VAL 40 N -2.02 1.61 -0.08 2.92 1.01 -0.96 -1.03 120.40 121.86 1jjg s VAL 40 Ca 0.36 -1.81 -0.25 0.00 0.00 0.00 0.00 61.98 60.28 1jjg s VAL 40 Cb -0.10 -2.42 0.06 0.00 0.00 0.00 0.00 36.38 33.91 1jjg s VAL 40 CO 0.31 0.00 0.57 -0.47 0.00 0.00 0.00 175.10 175.51 1jjg s TYR 41 N -2.78 -0.54 -0.22 5.22 5.04 0.24 -3.58 117.35 120.74 1jjg s TYR 41 Ca 0.23 1.01 -0.02 0.00 -2.44 0.00 0.00 57.07 55.85 1jjg s TYR 41 Cb 0.02 0.29 0.00 0.00 0.35 0.00 0.00 41.96 42.63 1jjg s TYR 41 CO 0.13 -0.49 -0.08 0.12 -1.34 0.00 0.00 175.55 173.88 1jjg s PHE 42 N -0.91 2.93 0.00 4.97 2.19 -1.26 -0.21 117.98 125.68 1jjg s PHE 42 Ca -0.09 -1.22 0.00 0.00 0.33 0.00 0.00 56.93 55.95 1jjg s PHE 42 Cb -0.02 -2.05 0.00 0.00 -1.31 0.00 0.00 43.02 39.64 1jjg s PHE 42 CO 0.07 -0.65 0.00 1.17 1.83 0.00 0.00 175.22 177.64 1jjg n LYS 43 N 4.73 -1.38 -1.05 10.12 0.00 -1.14 -4.97 118.16 124.47 1jjg n LYS 43 Ca -0.19 0.00 -0.02 0.00 0.00 0.00 0.00 58.31 58.11 1jjg n LYS 43 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.52 1jjg n LYS 43 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1jjg n ASP 44 N 0.00 -5.51 0.00 3.14 8.00 -1.26 -1.94 116.55 118.98 1jjg n ASP 44 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 54.79 55.54 1jjg n ASP 44 Cb 0.00 -3.16 0.00 0.00 -0.02 0.00 0.00 41.12 37.94 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjg n GLY 45 N 0.29 3.05 0.00 0.44 0.00 -1.26 -4.95 105.19 102.75 1jjg n GLY 45 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 1jjg n GLY 45 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1jjg n ILE 46 N -1.51 0.00 -4.26 -0.61 -5.35 -0.82 -5.15 119.36 101.66 1jjg n ILE 46 Ca 0.00 0.00 -0.27 0.00 -0.27 0.00 0.00 62.75 62.21 1jjg n ILE 46 Cb 0.00 -0.10 -0.06 0.00 -1.74 0.00 0.00 39.64 37.74 1jjg n ILE 46 CO 0.00 0.00 0.00 -0.36 -1.76 0.00 0.00 176.55 174.43 1jjg s PHE 47 N 1.88 2.20 0.06 4.28 0.40 -0.85 -2.88 117.98 123.05 1jjg s PHE 47 Ca 0.00 -0.74 -0.04 0.00 -0.60 0.00 0.00 56.93 55.55 1jjg s PHE 47 Cb 0.00 -1.85 -0.02 0.00 0.51 0.00 0.00 43.02 41.65 1jjg s PHE 47 CO 0.00 0.06 0.06 0.21 0.70 0.00 0.00 175.22 176.25 1jjg s LYS 48 N -3.97 0.67 -0.20 0.44 2.20 0.70 -1.57 119.74 118.02 1jjg s LYS 48 Ca 0.31 -1.05 -0.05 0.00 -0.36 0.00 0.00 55.97 54.82 1jjg s LYS 48 Cb 0.02 0.25 0.07 0.00 -1.51 0.00 0.00 37.83 36.66 1jjg s LYS 48 CO 0.17 -0.16 0.10 0.08 -0.36 0.00 0.00 175.35 175.18 1jjg s VAL 49 N -3.62 -0.08 -0.15 4.02 1.01 -0.67 -0.60 120.40 120.31 1jjg s VAL 49 Ca 0.04 -0.30 -0.10 0.00 0.00 0.00 0.00 61.98 61.62 1jjg s VAL 49 Cb 0.05 -0.67 -0.05 0.00 0.00 0.00 0.00 36.38 35.72 1jjg s VAL 49 CO -0.09 -0.38 0.18 -0.60 0.00 0.00 0.00 175.10 174.20 1jjg s ARG 50 N 2.13 3.91 -0.65 2.72 3.52 -0.20 -1.16 118.95 129.22 1jjg s ARG 50 Ca 0.04 -0.10 -0.17 0.00 -0.13 0.00 0.00 55.73 55.37 1jjg s ARG 50 Cb -0.16 -3.32 0.14 0.00 -1.56 0.00 0.00 34.95 30.05 1jjg s ARG 50 CO -0.15 0.49 0.68 -1.17 -0.81 0.00 0.00 175.30 174.33 1jjg s LEU 51 N -0.22 5.96 -0.45 -0.88 2.96 -0.96 -1.85 118.68 123.24 1jjg s LEU 51 Ca 0.13 -1.89 -0.29 0.00 -0.22 0.00 0.00 54.13 51.86 1jjg s LEU 51 Cb -0.12 -2.26 0.02 0.00 0.50 0.00 0.00 46.19 44.34 1jjg s LEU 51 CO 0.02 -0.90 1.17 -0.22 -1.32 0.00 0.00 176.35 175.11 1jjg s LEU 52 N 1.73 3.67 0.00 -0.68 0.20 -1.26 -3.49 118.68 118.85 1jjg s LEU 52 Ca 0.12 0.61 0.00 0.00 0.69 0.00 0.00 54.13 55.54 1jjg s LEU 52 Cb -0.22 -3.55 0.00 0.00 -0.43 0.00 0.00 46.19 42.00 1jjg s LEU 52 CO 0.00 -1.23 0.00 0.61 -0.29 0.00 0.00 176.35 175.44 1jjg n GLY 53 N 4.75 3.16 0.08 7.98 0.00 -1.26 -4.94 105.19 114.97 1jjg n GLY 53 Ca 0.13 -0.41 -0.10 0.00 0.00 0.00 0.00 46.02 45.63 1jjg n GLY 53 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1jjg h TYR 54 N 0.00 0.12 -3.86 1.61 -1.99 -1.97 -3.50 116.97 107.38 1jjg h TYR 54 Ca 0.00 -0.09 0.00 0.00 2.00 0.00 0.00 58.73 60.64 1jjg h TYR 54 Cb 0.00 -0.00 -0.04 0.00 2.00 0.00 0.00 36.73 38.68 1jjg h TYR 54 CO 0.00 1.11 -0.63 -1.91 -0.00 0.00 0.00 178.16 176.73 1jjg n GLU 55 N -3.27 -1.87 0.00 4.88 2.13 -1.26 -4.76 120.64 116.50 1jjg n GLU 55 Ca -0.11 1.71 0.00 0.00 0.66 0.00 0.00 57.16 59.42 1jjg n GLU 55 Cb 1.01 -2.78 0.00 0.00 0.27 0.00 0.00 31.44 29.94 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jjg n GLY 56 N 0.63 1.15 3.33 8.31 0.00 -1.26 -5.05 105.19 112.29 1jjg n GLY 56 Ca -0.14 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.41 1jjg n GLY 56 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1jjg s HIS 57 N -2.00 3.83 -0.53 1.61 2.46 -1.26 -4.40 115.29 114.99 1jjg s HIS 57 Ca 0.00 -2.10 -0.14 0.00 0.47 0.00 0.00 55.06 53.29 1jjg s HIS 57 Cb 0.00 -3.81 0.13 0.00 -0.13 0.00 0.00 32.58 28.77 1jjg s HIS 57 CO 0.00 -0.98 0.47 -2.00 -2.47 0.00 0.00 174.74 169.75 1jjg s GLU 58 N -0.04 2.87 0.41 2.88 2.12 -0.28 -2.26 118.70 124.40 1jjg s GLU 58 Ca 0.20 -1.76 0.08 0.00 0.36 0.00 0.00 54.97 53.85 1jjg s GLU 58 Cb -0.10 -4.20 -0.00 0.00 0.26 0.00 0.00 34.13 30.09 1jjg s GLU 58 CO -0.09 -1.29 0.51 0.00 -0.54 0.00 0.00 175.26 173.85 1jjg s ILE 60 N -2.37 0.31 -0.21 0.00 -4.36 -0.09 -1.67 121.20 112.81 1jjg s ILE 60 Ca 0.52 -0.24 -0.12 0.00 -0.26 0.00 0.00 60.65 60.56 1jjg s ILE 60 Cb -0.08 -0.28 -0.05 0.00 1.25 0.00 0.00 42.46 43.30 1jjg s ILE 60 CO 0.31 0.04 0.22 -0.22 0.24 0.00 0.00 174.94 175.54 1jjg s LEU 61 N -0.21 4.16 0.00 0.37 2.96 -0.61 -0.27 118.68 125.08 1jjg s LEU 61 Ca 0.00 0.27 0.00 0.00 -0.22 0.00 0.00 54.13 54.19 1jjg s LEU 61 Cb -0.02 -2.22 0.00 0.00 0.50 0.00 0.00 46.19 44.45 1jjg s LEU 61 CO -0.00 0.07 0.00 -0.11 -1.32 0.00 0.00 176.35 174.99 1jjg n LEU 62 N 4.04 0.00 -0.25 -0.68 0.00 -1.05 -2.01 117.00 117.05 1jjg n LEU 62 Ca -0.13 0.00 0.05 0.00 0.00 0.00 0.00 56.01 55.93 1jjg n LEU 62 Cb 0.52 0.00 0.17 0.00 0.00 0.00 0.00 43.42 44.11 1jjg n LEU 62 CO 0.37 0.00 0.89 0.44 0.00 0.00 0.00 177.39 179.09 1jjg h ASP 63 N 0.00 -0.12 -1.72 1.96 5.19 -1.82 -2.61 116.42 117.30 1jjg h ASP 63 Ca 0.00 0.16 -0.54 0.00 -0.62 0.00 0.00 57.03 56.03 1jjg h ASP 63 Cb 0.00 0.25 -0.41 0.00 0.18 0.00 0.00 39.33 39.35 1jjg h ASP 63 CO 0.00 -0.10 -0.83 -1.22 -3.12 0.00 0.00 179.24 173.97 1jjg n TYR 64 N -5.23 2.87 -0.05 4.55 4.02 -1.26 -4.86 117.16 117.20 1jjg n TYR 64 Ca 0.14 -3.41 -0.12 0.00 -0.01 0.00 0.00 57.90 54.50 1jjg n TYR 64 Cb 0.47 -0.29 -0.06 0.00 -0.02 0.00 0.00 39.34 39.44 1jjg n TYR 64 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 176.86 177.10 1jjg h LEU 65 N 2.82 0.28 -2.33 7.72 6.46 -1.78 -3.37 115.31 125.11 1jjg h LEU 65 Ca 0.16 -0.33 0.01 0.00 -0.12 0.00 0.00 57.88 57.60 1jjg h LEU 65 Cb 0.84 -0.08 -0.10 0.00 -0.73 0.00 0.00 40.66 40.60 1jjg h LEU 65 CO 0.74 0.54 -1.16 0.59 -0.62 0.00 0.00 178.44 178.54 1jjg n ASN 66 N -4.73 -2.43 -4.68 1.25 5.03 -1.26 -4.81 115.26 103.63 1jjg n ASN 66 Ca -0.05 1.25 -0.42 0.00 0.87 0.00 0.00 54.58 56.22 1jjg n ASN 66 Cb 0.23 -4.22 -0.03 0.00 -1.02 0.00 0.00 39.78 34.74 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 -1.83 0.00 0.00 177.26 175.12 1jjg s TYR 67 N -0.47 2.90 -0.33 3.10 2.02 -1.26 -4.99 117.35 118.32 1jjg s TYR 67 Ca -0.21 0.96 0.01 0.00 -0.37 0.00 0.00 57.07 57.46 1jjg s TYR 67 Cb 0.01 -3.55 0.08 0.00 -0.40 0.00 0.00 41.96 38.10 1jjg s TYR 67 CO 0.56 -1.94 0.04 1.03 -1.57 0.00 0.00 175.55 173.68 1jjg s ARG 68 N 2.78 2.00 -0.49 -0.62 0.52 -1.26 -5.05 118.95 116.83 1jjg s ARG 68 Ca 0.59 -1.60 0.01 0.00 -0.52 0.00 0.00 55.73 54.21 1jjg s ARG 68 Cb -0.26 -3.23 0.13 0.00 0.52 0.00 0.00 34.95 32.10 1jjg s ARG 68 CO 0.22 -0.82 0.26 -0.65 0.02 0.00 0.00 175.30 174.32 1jjg s GLN 69 N 1.09 2.04 0.17 3.54 -0.21 -1.26 -5.07 119.66 119.95 1jjg s GLN 69 Ca 0.02 -2.31 -0.01 0.00 0.02 0.00 0.00 55.36 53.09 1jjg s GLN 69 Cb -0.20 -3.45 -0.04 0.00 1.00 0.00 0.00 33.01 30.31 1jjg s GLN 69 CO -0.05 -1.09 0.09 0.34 -2.12 0.00 0.00 175.29 172.47 1jjg s ASP 70 N 0.58 0.30 0.98 5.90 -1.08 -1.26 -5.13 116.67 116.96 1jjg s ASP 70 Ca 0.14 -1.29 -0.15 0.00 -0.52 0.00 0.00 52.55 50.72 1jjg s ASP 70 Cb -0.22 0.32 -0.03 0.00 -1.46 0.00 0.00 42.92 41.53 1jjg s ASP 70 CO -0.03 -0.77 -0.13 0.35 0.52 0.00 0.00 175.17 175.10 1jjg n THR 71 N -0.19 0.00 -3.19 1.71 -2.24 -1.26 -3.57 114.28 105.54 1jjg n THR 71 Ca -0.02 -0.29 -0.15 0.00 -2.27 0.00 0.00 64.05 61.32 1jjg n THR 71 Cb 0.65 -0.38 0.07 0.00 -2.10 0.00 0.00 70.33 68.57 1jjg n THR 71 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 1jjg n LEU 72 N 0.48 -4.96 -0.02 3.22 0.00 -1.26 -4.93 117.00 109.53 1jjg n LEU 72 Ca 0.03 -0.64 -0.09 0.00 0.00 0.00 0.00 56.01 55.31 1jjg n LEU 72 Cb 0.56 -3.01 -0.14 0.00 0.00 0.00 0.00 43.42 40.83 1jjg n LEU 72 CO 0.51 0.17 -0.53 -0.78 0.00 0.00 0.00 177.39 176.77 1jjg h ASP 73 N -1.23 0.03 -0.48 1.96 3.58 -1.98 -3.38 116.42 114.91 1jjg h ASP 73 Ca -0.56 -0.06 0.08 0.00 0.42 0.00 0.00 57.03 56.91 1jjg h ASP 73 Cb 1.30 -0.01 -0.10 0.00 1.72 0.00 0.00 39.33 42.24 1jjg h ASP 73 CO 0.43 1.05 -0.39 0.03 -2.88 0.00 0.00 179.24 177.48 1jjg h ARG 74 N 0.00 -0.25 -0.75 0.28 3.08 -1.92 -0.88 114.38 113.95 1jjg h ARG 74 Ca -0.29 0.02 0.10 0.00 0.07 0.00 0.00 59.98 59.88 1jjg h ARG 74 Cb 2.01 0.06 -0.12 0.00 0.08 0.00 0.00 29.97 32.00 1jjg h ARG 74 CO 0.08 -0.17 -0.46 1.25 -1.07 0.00 0.00 179.97 179.61 1jjg h LEU 75 N -0.26 -1.62 -0.65 3.04 5.85 -1.98 0.31 115.31 120.01 1jjg h LEU 75 Ca 0.17 0.28 0.14 0.00 0.84 0.00 0.00 57.88 59.31 1jjg h LEU 75 Cb 0.56 0.75 -0.11 0.00 0.37 0.00 0.00 40.66 42.23 1jjg h LEU 75 CO -0.61 -0.31 -0.01 0.50 -0.34 0.00 0.00 178.44 177.67 1jjg h LYS 76 N -0.14 0.10 -0.14 1.25 3.64 -1.38 -0.69 116.57 119.21 1jjg h LYS 76 Ca 0.21 -0.01 0.05 0.00 -1.27 0.00 0.00 60.65 59.63 1jjg h LYS 76 Cb 0.54 -0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 32.29 1jjg h LYS 76 CO -0.80 0.07 -0.19 1.49 -2.27 0.00 0.00 179.45 177.75 1jjg h GLU 77 N 0.11 -0.23 -0.30 1.90 4.22 0.11 -0.41 114.58 119.98 1jjg h GLU 77 Ca 0.34 0.02 0.04 0.00 0.08 0.00 0.00 59.36 59.83 1jjg h GLU 77 Cb 0.56 0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.80 1jjg h GLU 77 CO -0.56 -0.15 -0.44 0.00 -2.18 0.00 0.00 179.01 175.67 1jjg h ARG 78 N -0.24 -0.32 0.00 1.92 3.08 -0.18 -3.15 114.38 115.49 1jjg h ARG 78 Ca 0.10 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.18 1jjg h ARG 78 Cb 0.39 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.51 1jjg h ARG 78 CO -0.28 -0.21 0.00 1.28 -1.07 0.00 0.00 179.97 179.68 1jjg n LEU 79 N -4.82 0.00 0.00 3.04 4.32 -1.01 -4.57 117.00 113.96 1jjg n LEU 79 Ca -0.03 0.57 0.00 0.00 -0.02 0.00 0.00 56.01 56.53 1jjg n LEU 79 Cb 0.27 -0.07 0.00 0.00 -1.62 0.00 0.00 43.42 42.00 1jjg n LEU 79 CO 0.01 -0.07 0.00 0.52 -1.22 0.00 0.00 177.39 176.63 1jjg n VAL 80 N -0.82 0.00 1.36 4.08 0.31 -0.19 -0.92 118.33 122.14 1jjg n VAL 80 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1jjg n VAL 80 Cb 0.00 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 32.94 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1jjg n GLY 81 N 0.00 0.49 3.07 2.92 0.00 -1.23 -4.38 105.19 106.06 1jjg n GLY 81 Ca 0.00 -0.03 -0.23 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.17 -1.80 -3.51 1.61 0.00 -0.10 -2.26 116.66 110.43 1jjg n ARG 82 Ca 0.01 -0.53 -0.38 0.00 -0.00 0.00 0.00 57.85 56.95 1jjg n ARG 82 Cb 0.17 -1.46 -0.09 0.00 0.00 0.00 0.00 32.46 31.07 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1jjg s VAL 83 N -2.10 5.26 0.27 5.15 1.01 -1.26 -3.00 120.40 125.72 1jjg s VAL 83 Ca 0.40 0.42 0.02 0.00 0.00 0.00 0.00 61.98 62.82 1jjg s VAL 83 Cb -0.06 -3.62 -0.03 0.00 0.00 0.00 0.00 36.38 32.68 1jjg s VAL 83 CO 0.44 0.25 0.24 0.27 0.00 0.00 0.00 175.10 176.30 1jjg s ILE 84 N 1.51 0.00 -0.28 2.22 -0.00 -0.94 -4.95 121.20 118.77 1jjg s ILE 84 Ca 0.12 -1.93 -0.09 0.00 -0.00 0.00 0.00 60.65 58.75 1jjg s ILE 84 Cb -0.15 -2.50 -0.02 0.00 -0.00 0.00 0.00 42.46 39.79 1jjg s ILE 84 CO 0.08 0.00 0.13 -1.59 -0.00 0.00 0.00 174.94 173.56 1jjg s LYS 85 N -3.76 3.57 0.41 0.37 0.00 -1.26 -1.63 119.74 117.45 1jjg s LYS 85 Ca 0.38 -0.55 0.03 0.00 0.00 0.00 0.00 55.97 55.84 1jjg s LYS 85 Cb 0.04 -3.49 -0.04 0.00 0.00 0.00 0.00 37.83 34.34 1jjg s LYS 85 CO 0.19 -0.28 0.07 0.95 0.00 0.00 0.00 175.35 176.27 1jjg s THR 86 N 1.64 1.05 0.24 3.79 -4.23 -0.58 -4.78 115.64 112.77 1jjg s THR 86 Ca 0.06 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 58.62 1jjg s THR 86 Cb -0.16 -2.49 -0.03 0.00 1.34 0.00 0.00 72.50 71.15 1jjg s THR 86 CO 0.06 0.00 0.30 -0.13 -0.54 0.00 0.00 174.62 174.31 1jjg s ARG 87 N -3.80 3.25 -0.24 3.99 3.00 -0.80 -1.67 118.95 122.68 1jjg s ARG 87 Ca 0.24 -0.86 -0.13 0.00 0.00 0.00 0.00 55.73 54.98 1jjg s ARG 87 Cb 0.05 -2.77 -0.04 0.00 0.00 0.00 0.00 34.95 32.18 1jjg s ARG 87 CO 0.12 0.42 0.28 0.08 0.00 0.00 0.00 175.30 176.20 1jjg s VAL 88 N -2.03 5.27 0.06 3.52 1.01 -0.44 -2.21 120.40 125.58 1jjg s VAL 88 Ca 0.34 0.41 0.01 0.00 0.00 0.00 0.00 61.98 62.73 1jjg s VAL 88 Cb -0.09 -3.61 -0.26 0.00 0.00 0.00 0.00 36.38 32.43 1jjg s VAL 88 CO 0.27 0.26 1.08 0.58 0.00 0.00 0.00 175.10 177.29 1jjg h VAL 89 N 5.16 1.43 0.00 2.92 2.07 -1.57 -3.00 116.25 123.27 1jjg h VAL 89 Ca -0.35 -3.08 0.00 0.00 0.82 0.00 0.00 66.70 64.08 1jjg h VAL 89 Cb 1.17 2.83 0.00 0.00 -1.52 0.00 0.00 31.29 33.77 1jjg h VAL 89 CO 0.65 0.87 0.00 -1.14 0.02 0.00 0.00 177.57 177.97 1jjg n ARG 90 N -3.42 0.00 -3.26 1.57 0.63 -1.23 -4.82 116.66 106.14 1jjg n ARG 90 Ca -0.09 0.00 -0.43 0.00 -0.92 0.00 0.00 57.85 56.41 1jjg n ARG 90 Cb 1.01 0.00 -0.08 0.00 0.45 0.00 0.00 32.46 33.84 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 3.42 -0.14 5.13 0.00 -1.26 -1.81 121.76 127.10 1jjg s ALA 91 Ca 0.00 -1.60 -0.09 0.00 0.00 0.00 0.00 51.96 50.27 1jjg s ALA 91 Cb 0.00 -3.16 -0.05 0.00 0.00 0.00 0.00 23.12 19.91 1jjg s ALA 91 CO 0.00 -1.74 -0.05 0.22 0.00 0.00 0.00 175.76 174.19 1jjg h ASP 92 N 8.82 0.00 0.00 0.00 1.82 -1.95 -3.48 116.42 121.63 1jjg h ASP 92 Ca -0.27 -0.10 0.00 0.00 -0.39 0.00 0.00 57.03 56.27 1jjg h ASP 92 Cb 1.10 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.11 1jjg h ASP 92 CO 0.86 0.80 0.00 0.61 -1.61 0.00 0.00 179.24 179.90 1jjg n GLY 93 N 1.63 -0.43 0.08 -0.78 0.00 -1.26 -4.98 105.19 99.45 1jjg n GLY 93 Ca -0.09 0.40 -0.07 0.00 0.00 0.00 0.00 46.02 46.26 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 -9.07 0.99 4.07 -1.92 -3.44 115.31 105.94 1jjg h LEU 94 Ca 0.00 0.00 -0.63 0.00 0.08 0.00 0.00 57.88 57.33 1jjg h LEU 94 Cb 0.00 0.00 -0.17 0.00 1.08 0.00 0.00 40.66 41.57 1jjg h LEU 94 CO 0.00 0.96 -0.59 -0.47 -1.08 0.00 0.00 178.44 177.26 1jjg s TYR 95 N -2.66 3.20 0.09 1.13 6.14 -1.25 -1.13 117.35 122.87 1jjg s TYR 95 Ca -0.02 0.01 0.02 0.00 0.64 0.00 0.00 57.07 57.72 1jjg s TYR 95 Cb 0.09 -2.02 -0.04 0.00 0.42 0.00 0.00 41.96 40.41 1jjg s TYR 95 CO 0.82 0.15 -0.08 0.08 0.64 0.00 0.00 175.55 177.17 1jjg s VAL 96 N 0.22 0.75 0.13 3.14 1.01 -0.74 -3.24 120.40 121.67 1jjg s VAL 96 Ca 0.02 -1.76 0.02 0.00 0.00 0.00 0.00 61.98 60.26 1jjg s VAL 96 Cb -0.13 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 1jjg s VAL 96 CO 0.01 -0.73 0.27 -1.81 0.00 0.00 0.00 175.10 172.84 1jjg s ASP 97 N -2.72 6.35 -0.02 3.32 1.11 -0.75 -0.92 116.67 123.04 1jjg s ASP 97 Ca 0.08 0.20 0.01 0.00 0.18 0.00 0.00 52.55 53.01 1jjg s ASP 97 Cb 0.01 -1.92 0.01 0.00 1.07 0.00 0.00 42.92 42.09 1jjg s ASP 97 CO -0.03 0.07 -0.02 -0.22 1.18 0.00 0.00 175.17 176.15 1jjg s LEU 98 N -3.09 1.56 -0.23 1.23 1.98 0.62 -1.47 118.68 119.29 1jjg s LEU 98 Ca 0.35 -0.06 0.01 0.00 -2.89 0.00 0.00 54.13 51.54 1jjg s LEU 98 Cb -0.11 -0.25 0.05 0.00 0.66 0.00 0.00 46.19 46.54 1jjg s LEU 98 CO 0.28 -0.03 -0.08 -0.60 -1.89 0.00 0.00 176.35 174.04 1jjg s ARG 99 N 0.52 1.87 0.38 1.98 3.52 -0.94 -2.51 118.95 123.77 1jjg s ARG 99 Ca -0.05 -1.01 0.02 0.00 -0.13 0.00 0.00 55.73 54.56 1jjg s ARG 99 Cb -0.09 -2.59 -0.01 0.00 -1.56 0.00 0.00 34.95 30.70 1jjg s ARG 99 CO -0.01 -0.54 0.57 -0.98 -0.81 0.00 0.00 175.30 173.53 1jjg s ARG 100 N 1.34 3.19 0.08 5.12 1.70 -1.26 -1.91 118.95 127.20 1jjg s ARG 100 Ca -0.05 -0.63 -0.09 0.00 -0.47 0.00 0.00 55.73 54.49 1jjg s ARG 100 Cb -0.18 -2.68 0.00 0.00 -0.57 0.00 0.00 34.95 31.52 1jjg s ARG 100 CO -0.07 -0.04 0.20 0.12 -1.08 0.00 0.00 175.30 174.43 1jjg s PHE 101 N -2.36 0.11 0.00 5.89 5.36 -1.26 -4.61 117.98 121.11 1jjg s PHE 101 Ca 0.45 -0.48 0.00 0.00 -0.96 0.00 0.00 56.93 55.94 1jjg s PHE 101 Cb -0.10 -0.04 0.00 0.00 -0.34 0.00 0.00 43.02 42.55 1jjg s PHE 101 CO 0.35 -0.52 0.00 0.34 -1.46 0.00 0.00 175.22 173.93