#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 0.19 -2.52 3.17 -1.04 -1.26 -4.92 114.28 107.90 1jjg n THR 2 Ca 0.00 0.06 -0.10 0.00 -2.04 0.00 0.00 64.05 61.97 1jjg n THR 2 Cb 0.00 -0.90 0.04 0.00 -1.82 0.00 0.00 70.33 67.64 1jjg n THR 2 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 1jjg n VAL 3 N -3.02 1.75 0.15 12.58 0.24 -1.26 -4.81 118.33 123.96 1jjg n VAL 3 Ca 0.00 -3.46 0.03 0.00 -2.04 0.00 0.00 64.34 58.87 1jjg n VAL 3 Cb 0.12 0.31 0.16 0.00 -1.47 0.00 0.00 33.84 32.96 1jjg n VAL 3 CO 0.00 0.00 0.00 -0.29 -2.14 0.00 0.00 176.83 174.40 1jjg h ILE 4 N 4.16 0.98 0.00 1.34 6.09 -2.04 -3.41 117.51 124.63 1jjg h ILE 4 Ca 0.06 -2.03 -0.12 0.00 -1.37 0.00 0.00 64.86 61.40 1jjg h ILE 4 Cb 1.36 2.24 -0.13 0.00 0.47 0.00 0.00 36.82 40.75 1jjg h ILE 4 CO 0.42 0.49 -0.13 0.29 -3.07 0.00 0.00 178.15 176.16 1jjg n LYS 5 N -3.39 0.31 0.10 2.19 5.02 -1.26 -5.01 118.16 116.12 1jjg n LYS 5 Ca 0.01 -0.97 -0.21 0.00 -2.02 0.00 0.00 58.31 55.12 1jjg n LYS 5 Cb 0.65 -0.49 -0.13 0.00 -0.02 0.00 0.00 35.03 35.04 1jjg n LYS 5 CO 0.00 0.00 0.00 -1.00 -0.52 0.00 0.00 177.40 175.88 1jjg h PRO 6 N 3.08 0.52 -6.31 1.97 0.13 -1.88 -3.44 132.00 126.08 1jjg h PRO 6 Ca -0.23 -0.74 -0.55 0.00 -0.87 0.00 0.00 66.00 63.61 1jjg h PRO 6 Cb 1.17 0.25 -0.02 0.00 0.13 0.00 0.00 31.00 32.54 1jjg h PRO 6 CO -0.04 1.33 0.78 -1.12 -0.23 0.00 0.00 178.00 178.73 1jjg s SER 7 N -7.37 6.96 0.08 1.44 0.01 -1.26 -5.02 113.70 108.54 1jjg s SER 7 Ca -0.08 1.92 0.09 0.00 1.31 0.00 0.00 55.95 59.19 1jjg s SER 7 Cb 0.06 -2.56 -0.03 0.00 0.21 0.00 0.00 66.02 63.70 1jjg s SER 7 CO 0.92 -0.66 -0.23 -0.94 0.41 0.00 0.00 173.24 172.74 1jjg s SER 8 N 1.73 3.53 -0.43 2.44 1.04 -1.26 -5.09 113.70 115.66 1jjg s SER 8 Ca 0.59 -0.58 0.06 0.00 0.48 0.00 0.00 55.95 56.50 1jjg s SER 8 Cb -0.27 -0.41 0.18 0.00 0.10 0.00 0.00 66.02 65.61 1jjg s SER 8 CO 0.23 0.22 0.57 -0.60 0.98 0.00 0.00 173.24 174.64 1jjg s ARG 9 N -1.68 0.86 -0.17 4.02 6.06 -1.26 -5.12 118.95 121.66 1jjg s ARG 9 Ca 0.14 -0.85 -0.29 0.00 -2.50 0.00 0.00 55.73 52.23 1jjg s ARG 9 Cb -0.10 -0.31 -0.00 0.00 0.06 0.00 0.00 34.95 34.59 1jjg s ARG 9 CO 0.06 -1.26 1.10 -1.25 -2.50 0.00 0.00 175.30 171.45 1jjg s PRO 10 N 1.25 4.30 0.02 5.12 0.04 -1.26 -4.57 135.00 139.90 1jjg s PRO 10 Ca 0.22 1.47 0.00 0.00 0.04 0.00 0.00 61.00 62.73 1jjg s PRO 10 Cb -0.05 -3.64 0.00 0.00 0.04 0.00 0.00 34.50 30.85 1jjg s PRO 10 CO -0.07 -0.56 0.00 0.54 0.04 0.00 0.00 177.00 176.95 1jjg n ARG 11 N 5.99 0.00 -2.05 4.56 1.74 -1.26 -5.03 116.66 120.61 1jjg n ARG 11 Ca 0.12 0.00 -0.40 0.00 -0.77 0.00 0.00 57.85 56.80 1jjg n ARG 11 Cb 0.46 0.00 -0.02 0.00 -1.02 0.00 0.00 32.46 31.88 1jjg n ARG 11 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1jjg n PRO 12 N -2.89 2.51 -2.84 5.56 -0.04 -1.26 -4.94 135.00 131.10 1jjg n PRO 12 Ca 0.00 -2.72 -0.42 0.00 -0.04 0.00 0.00 63.50 60.31 1jjg n PRO 12 Cb 0.00 -3.41 -0.04 0.00 -0.04 0.00 0.00 33.50 30.01 1jjg n PRO 12 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1jjg s ARG 13 N 4.59 3.93 0.74 0.54 1.81 -1.26 -5.01 118.95 124.29 1jjg s ARG 13 Ca 0.56 0.66 -0.16 0.00 -1.72 0.00 0.00 55.73 55.08 1jjg s ARG 13 Cb 0.07 -3.76 -0.02 0.00 -0.45 0.00 0.00 34.95 30.79 1jjg s ARG 13 CO 0.06 -0.83 0.66 1.17 -0.68 0.00 0.00 175.30 175.68 1jjg n LYS 14 N 6.54 0.32 -2.61 3.54 3.00 -1.26 -4.84 118.16 122.85 1jjg n LYS 14 Ca 0.06 0.15 -0.41 0.00 -0.00 0.00 0.00 58.31 58.11 1jjg n LYS 14 Cb 0.48 -1.95 -0.03 0.00 0.00 0.00 0.00 35.03 33.52 1jjg n LYS 14 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 1jjg s ASN 15 N -1.57 6.20 -0.05 3.14 -0.87 -1.26 -4.99 114.94 115.54 1jjg s ASN 15 Ca 0.67 -0.67 -0.23 0.00 -1.57 0.00 0.00 52.86 51.07 1jjg s ASN 15 Cb -0.34 -2.53 -0.04 0.00 -0.02 0.00 0.00 41.25 38.32 1jjg s ASN 15 CO 0.56 -1.73 0.68 -0.75 -2.57 0.00 0.00 177.10 173.30 1jjg s LYS 16 N 5.33 4.43 -0.05 -0.60 2.20 -1.26 -4.92 119.74 124.86 1jjg s LYS 16 Ca 0.34 0.86 0.04 0.00 -0.36 0.00 0.00 55.97 56.84 1jjg s LYS 16 Cb -0.09 -3.43 -0.06 0.00 -1.51 0.00 0.00 37.83 32.74 1jjg s LYS 16 CO 0.11 0.11 0.01 -1.71 -0.36 0.00 0.00 175.35 173.51 1jjg n ASN 17 N 3.60 3.72 -4.56 1.43 5.15 -1.26 -4.90 115.26 118.45 1jjg n ASN 17 Ca -0.02 -0.00 -0.20 0.00 -0.60 0.00 0.00 54.58 53.76 1jjg n ASN 17 Cb 0.51 0.52 -0.06 0.00 -0.53 0.00 0.00 39.78 40.23 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1jjg s ILE 18 N -2.12 3.03 0.00 -1.44 -1.09 -1.26 -3.55 121.20 114.76 1jjg s ILE 18 Ca -0.03 -0.01 0.00 0.00 -2.23 0.00 0.00 60.65 58.37 1jjg s ILE 18 Cb 0.02 -3.06 0.00 0.00 -1.58 0.00 0.00 42.46 37.83 1jjg s ILE 18 CO 0.20 -0.06 0.00 1.17 -1.23 0.00 0.00 174.94 175.02 1jjg n LYS 19 N 8.87 0.00 -3.79 2.79 4.81 -1.26 -5.12 118.16 124.46 1jjg n LYS 19 Ca 0.44 0.00 -0.37 0.00 -0.87 0.00 0.00 58.31 57.51 1jjg n LYS 19 Cb 0.46 0.00 -0.06 0.00 0.02 0.00 0.00 35.03 35.45 1jjg n LYS 19 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1jjg s VAL 20 N -0.82 5.42 -0.15 3.15 0.11 -1.23 -5.07 120.40 121.80 1jjg s VAL 20 Ca 0.00 0.31 -0.31 0.00 -2.93 0.00 0.00 61.98 59.04 1jjg s VAL 20 Cb 0.00 -3.46 0.13 0.00 -1.53 0.00 0.00 36.38 31.52 1jjg s VAL 20 CO 0.00 0.58 1.10 0.21 -3.33 0.00 0.00 175.10 173.65 1jjg s ASN 21 N -0.75 -0.24 -0.36 3.54 2.47 -1.26 -5.09 114.94 113.26 1jjg s ASN 21 Ca 0.15 0.12 0.05 0.00 0.42 0.00 0.00 52.86 53.60 1jjg s ASN 21 Cb -0.13 0.23 0.22 0.00 -1.45 0.00 0.00 41.25 40.12 1jjg s ASN 21 CO 0.04 -0.32 1.20 0.41 -3.72 0.00 0.00 177.10 174.71 1jjg n THR 22 N 0.19 0.00 -3.62 -5.21 -1.04 -1.26 -5.06 114.28 98.29 1jjg n THR 22 Ca -0.05 -1.03 -0.27 0.00 -2.04 0.00 0.00 64.05 60.66 1jjg n THR 22 Cb 0.59 0.83 -0.10 0.00 -1.82 0.00 0.00 70.33 69.83 1jjg n THR 22 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jjg n TYR 23 N -0.42 2.71 -2.71 -1.42 9.36 -1.26 -4.87 117.16 118.55 1jjg n TYR 23 Ca -0.14 -4.10 -0.08 0.00 3.32 0.00 0.00 57.90 56.90 1jjg n TYR 23 Cb 0.74 -0.49 0.09 0.00 -0.63 0.00 0.00 39.34 39.05 1jjg n TYR 23 CO 0.00 0.00 0.00 2.89 0.22 0.00 0.00 176.86 179.97 1jjg n ARG 24 N 1.59 0.89 -0.75 2.98 -4.01 -1.26 -5.15 116.66 110.95 1jjg n ARG 24 Ca 0.25 -1.70 -0.34 0.00 -1.04 0.00 0.00 57.85 55.02 1jjg n ARG 24 Cb 0.40 -0.74 0.14 0.00 -3.04 0.00 0.00 32.46 29.21 1jjg n ARG 24 CO 0.00 0.00 0.00 -2.37 -3.04 0.00 0.00 177.63 172.22 1jjg n THR 25 N 0.23 0.00 -2.24 8.89 5.66 -1.26 -5.01 114.28 120.56 1jjg n THR 25 Ca 0.02 -0.25 0.00 0.00 -3.05 0.00 0.00 64.05 60.77 1jjg n THR 25 Cb 0.73 -0.50 0.00 0.00 -1.55 0.00 0.00 70.33 69.01 1jjg n THR 25 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 1jjg n SER 26 N -0.67 0.00 -4.83 1.09 3.41 -1.26 -5.13 113.62 106.22 1jjg n SER 26 Ca 0.01 -0.49 -0.30 0.00 -0.26 0.00 0.00 58.87 57.83 1jjg n SER 26 Cb 0.63 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.53 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jjg s ALA 27 N -2.25 4.31 -0.03 7.33 0.00 -1.26 -5.05 121.76 124.81 1jjg s ALA 27 Ca 0.00 -0.67 0.14 0.00 0.00 0.00 0.00 51.96 51.43 1jjg s ALA 27 Cb 0.00 -0.32 -0.21 0.00 0.00 0.00 0.00 23.12 22.59 1jjg s ALA 27 CO 0.00 -0.21 0.28 -0.12 0.00 0.00 0.00 175.76 175.71 1jjg n MET 28 N -1.51 0.59 -3.72 0.00 1.56 -1.26 -4.93 117.12 107.85 1jjg n MET 28 Ca -0.12 -0.12 -0.20 0.00 -0.27 0.00 0.00 57.70 56.99 1jjg n MET 28 Cb 0.66 -1.34 -0.18 0.00 2.15 0.00 0.00 33.22 34.51 1jjg n MET 28 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 1jjg s ASP 29 N -3.75 1.16 0.85 6.12 1.11 -1.26 -5.08 116.67 115.83 1jjg s ASP 29 Ca -0.05 0.03 -0.14 0.00 0.18 0.00 0.00 52.55 52.56 1jjg s ASP 29 Cb 0.08 -0.22 0.00 0.00 1.07 0.00 0.00 42.92 43.85 1jjg s ASP 29 CO 0.58 -0.22 0.44 0.18 1.18 0.00 0.00 175.17 177.33 1jjg n LEU 30 N 5.13 0.14 -4.97 1.23 4.77 -1.26 -4.98 117.00 117.07 1jjg n LEU 30 Ca -0.07 0.44 -0.22 0.00 -0.03 0.00 0.00 56.01 56.13 1jjg n LEU 30 Cb 0.50 -1.20 -0.02 0.00 -2.33 0.00 0.00 43.42 40.37 1jjg n LEU 30 CO 0.09 -3.45 -0.03 -0.44 -1.33 0.00 0.00 177.39 172.23 1jjg s SER 31 N -1.76 6.32 0.06 -1.43 0.01 -1.26 -4.79 113.70 110.85 1jjg s SER 31 Ca 0.60 0.10 -0.30 0.00 1.31 0.00 0.00 55.95 57.66 1jjg s SER 31 Cb -0.27 -1.87 -0.05 0.00 0.21 0.00 0.00 66.02 64.04 1jjg s SER 31 CO 0.64 -0.07 1.06 -2.16 0.41 0.00 0.00 173.24 173.11 1jjg s PRO 32 N -3.95 4.55 0.00 12.44 0.04 -1.26 -4.51 135.00 142.31 1jjg s PRO 32 Ca 0.34 1.57 0.00 0.00 0.04 0.00 0.00 61.00 62.96 1jjg s PRO 32 Cb -0.09 -3.39 0.00 0.00 0.04 0.00 0.00 34.50 31.06 1jjg s PRO 32 CO 0.29 -0.05 0.00 0.41 0.04 0.00 0.00 177.00 177.69 1jjg n GLY 33 N 2.77 -1.77 3.58 0.56 0.00 -1.25 -5.12 105.19 103.96 1jjg n GLY 33 Ca 0.06 -0.29 -0.05 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.26 -0.19 -0.12 1.61 0.15 -1.26 -5.01 113.70 108.61 1jjg s SER 34 Ca 0.00 -0.04 0.02 0.00 0.70 0.00 0.00 55.95 56.63 1jjg s SER 34 Cb 0.00 0.23 0.01 0.00 -1.71 0.00 0.00 66.02 64.55 1jjg s SER 34 CO 0.00 -0.38 -0.19 0.68 1.20 0.00 0.00 173.24 174.56 1jjg s VAL 35 N -2.64 1.79 0.26 4.45 -7.23 -1.26 -1.89 120.40 113.87 1jjg s VAL 35 Ca 0.09 -0.82 0.02 0.00 -1.81 0.00 0.00 61.98 59.46 1jjg s VAL 35 Cb -0.00 -1.60 -0.05 0.00 0.56 0.00 0.00 36.38 35.28 1jjg s VAL 35 CO -0.05 0.50 0.07 -1.00 -0.31 0.00 0.00 175.10 174.30 1jjg s HIS 36 N 0.87 1.57 0.03 2.82 3.76 -0.48 -4.92 115.29 118.94 1jjg s HIS 36 Ca -0.07 -1.09 -0.03 0.00 -0.15 0.00 0.00 55.06 53.71 1jjg s HIS 36 Cb -0.15 -0.94 -0.04 0.00 1.11 0.00 0.00 32.58 32.56 1jjg s HIS 36 CO -0.01 -0.23 0.24 -2.00 -0.85 0.00 0.00 174.74 171.89 1jjg s GLU 37 N -3.97 3.50 0.36 1.40 2.56 -1.26 -1.35 118.70 119.94 1jjg s GLU 37 Ca 0.35 -0.24 -0.16 0.00 0.00 0.00 0.00 54.97 54.91 1jjg s GLU 37 Cb 0.07 -3.05 0.04 0.00 2.00 0.00 0.00 34.13 33.20 1jjg s GLU 37 CO 0.12 0.63 0.75 0.20 -0.56 0.00 0.00 175.26 176.40 1jjg s GLY 38 N -2.06 0.34 0.20 -1.50 0.00 -0.75 -4.90 107.32 98.66 1jjg s GLY 38 Ca 0.31 -0.71 -0.01 0.00 0.00 0.00 0.00 44.72 44.31 1jjg s GLY 38 CO 0.21 -0.31 0.39 -0.42 0.00 0.00 0.00 173.10 172.96 1jjg s ILE 39 N -2.72 5.20 0.02 0.90 -1.09 -0.98 -1.88 121.20 120.67 1jjg s ILE 39 Ca 0.16 -0.35 0.01 0.00 -2.23 0.00 0.00 60.65 58.23 1jjg s ILE 39 Cb -0.05 -3.73 -0.04 0.00 -1.58 0.00 0.00 42.46 37.06 1jjg s ILE 39 CO 0.11 -0.17 0.06 -0.69 -1.23 0.00 0.00 174.94 173.02 1jjg s VAL 40 N -1.86 4.49 0.02 2.92 1.01 -0.91 -1.57 120.40 124.50 1jjg s VAL 40 Ca 0.38 -0.59 0.01 0.00 0.00 0.00 0.00 61.98 61.79 1jjg s VAL 40 Cb -0.11 -3.08 -0.01 0.00 0.00 0.00 0.00 36.38 33.18 1jjg s VAL 40 CO 0.29 0.28 -0.05 -0.47 0.00 0.00 0.00 175.10 175.15 1jjg s TYR 41 N -1.23 0.44 -0.10 5.22 5.04 0.50 -0.36 117.35 126.87 1jjg s TYR 41 Ca 0.24 -0.32 -0.09 0.00 -2.44 0.00 0.00 57.07 54.46 1jjg s TYR 41 Cb -0.12 -0.28 -0.04 0.00 0.35 0.00 0.00 41.96 41.87 1jjg s TYR 41 CO 0.15 -0.07 0.20 -0.59 -1.34 0.00 0.00 175.55 173.90 1jjg s PHE 42 N -0.84 3.61 -0.29 4.97 -0.12 -1.26 -0.71 117.98 123.33 1jjg s PHE 42 Ca -0.06 0.61 -0.13 0.00 -0.05 0.00 0.00 56.93 57.30 1jjg s PHE 42 Cb -0.06 -2.04 0.11 0.00 -0.63 0.00 0.00 43.02 40.39 1jjg s PHE 42 CO -0.00 0.67 0.68 0.15 -0.05 0.00 0.00 175.22 176.66 1jjg s LYS 43 N -0.87 0.64 -0.53 1.99 -0.14 -0.41 -4.90 119.74 115.52 1jjg s LYS 43 Ca 0.16 1.32 -0.02 0.00 -1.36 0.00 0.00 55.97 56.07 1jjg s LYS 43 Cb -0.13 0.49 0.02 0.00 -1.68 0.00 0.00 37.83 36.53 1jjg s LYS 43 CO 0.05 -0.17 0.08 -3.47 -0.76 0.00 0.00 175.35 171.09 1jjg n ASP 44 N 4.85 -2.09 0.00 2.83 2.03 -1.26 0.32 116.55 123.23 1jjg n ASP 44 Ca -0.16 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.37 1jjg n ASP 44 Cb 0.54 -1.86 0.00 0.00 -0.72 0.00 0.00 41.12 39.08 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjg n GLY 45 N -0.68 1.93 3.67 0.27 0.00 -1.26 -4.99 105.19 104.13 1jjg n GLY 45 Ca -0.03 -0.35 -0.30 0.00 0.00 0.00 0.00 46.02 45.33 1jjg n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jjg s ILE 46 N -0.31 2.44 0.41 -0.61 1.01 0.15 -5.03 121.20 119.27 1jjg s ILE 46 Ca 0.00 0.14 0.08 0.00 0.00 0.00 0.00 60.65 60.87 1jjg s ILE 46 Cb 0.00 -2.36 -0.02 0.00 0.01 0.00 0.00 42.46 40.10 1jjg s ILE 46 CO 0.00 -0.19 0.40 -0.36 0.00 0.00 0.00 174.94 174.79 1jjg s PHE 47 N -2.73 2.74 -0.07 3.97 0.08 -0.73 -1.29 117.98 119.95 1jjg s PHE 47 Ca 0.65 -0.47 -0.05 0.00 0.12 0.00 0.00 56.93 57.18 1jjg s PHE 47 Cb -0.21 -2.19 0.03 0.00 -0.57 0.00 0.00 43.02 40.08 1jjg s PHE 47 CO 0.58 -0.15 0.18 0.15 -0.10 0.00 0.00 175.22 175.88 1jjg s LYS 48 N -4.16 0.17 -0.26 0.44 1.02 0.11 -1.04 119.74 116.02 1jjg s LYS 48 Ca 0.49 0.32 -0.08 0.00 0.02 0.00 0.00 55.97 56.72 1jjg s LYS 48 Cb -0.04 -0.01 -0.03 0.00 -0.52 0.00 0.00 37.83 37.22 1jjg s LYS 48 CO 0.29 -0.08 0.11 0.08 -0.92 0.00 0.00 175.35 174.82 1jjg s VAL 49 N 0.58 4.58 -0.27 3.17 1.01 -0.40 -0.37 120.40 128.70 1jjg s VAL 49 Ca -0.04 -0.11 -0.12 0.00 0.00 0.00 0.00 61.98 61.71 1jjg s VAL 49 Cb -0.05 -3.17 -0.05 0.00 0.00 0.00 0.00 36.38 33.11 1jjg s VAL 49 CO -0.03 0.29 0.23 -0.13 0.00 0.00 0.00 175.10 175.47 1jjg s ARG 50 N 1.65 3.99 -1.11 2.72 0.52 -0.61 -1.67 118.95 124.44 1jjg s ARG 50 Ca 0.06 -0.22 -0.18 0.00 -0.52 0.00 0.00 55.73 54.88 1jjg s ARG 50 Cb -0.15 -3.64 0.12 0.00 0.52 0.00 0.00 34.95 31.80 1jjg s ARG 50 CO 0.06 -0.16 1.40 -1.17 0.02 0.00 0.00 175.30 175.45 1jjg s LEU 51 N 1.71 4.55 0.34 2.53 1.98 -1.00 -2.32 118.68 126.47 1jjg s LEU 51 Ca 0.09 -2.33 -0.29 0.00 -2.89 0.00 0.00 54.13 48.72 1jjg s LEU 51 Cb -0.16 -2.46 -0.12 0.00 0.66 0.00 0.00 46.19 44.11 1jjg s LEU 51 CO 0.10 -1.06 1.41 -0.11 -1.89 0.00 0.00 176.35 174.79 1jjg n LEU 52 N 7.02 4.03 0.00 -0.68 7.94 -1.26 -2.60 117.00 131.46 1jjg n LEU 52 Ca 0.34 1.20 0.00 0.00 -1.11 0.00 0.00 56.01 56.45 1jjg n LEU 52 Cb 0.47 -1.54 0.00 0.00 0.53 0.00 0.00 43.42 42.88 1jjg n LEU 52 CO 0.62 -0.19 0.00 0.61 -1.11 0.00 0.00 177.39 177.33 1jjg n GLY 53 N 0.95 3.10 0.07 -3.96 0.00 -1.26 -4.83 105.19 99.26 1jjg n GLY 53 Ca 0.05 -1.00 -0.08 0.00 0.00 0.00 0.00 46.02 44.99 1jjg n GLY 53 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1jjg h TYR 54 N 0.00 0.02 -4.94 1.61 3.20 -1.91 -3.49 116.97 111.47 1jjg h TYR 54 Ca 0.00 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1jjg h TYR 54 Cb 0.00 -0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.27 1jjg h TYR 54 CO 0.00 1.02 -0.63 -1.91 -1.64 0.00 0.00 178.16 174.99 1jjg n GLU 55 N -3.32 -2.54 0.00 1.82 0.00 -1.25 -4.60 120.64 110.74 1jjg n GLU 55 Ca -0.03 2.19 0.00 0.00 0.00 0.00 0.00 57.16 59.33 1jjg n GLU 55 Cb 0.96 -5.03 0.00 0.00 0.00 0.00 0.00 31.44 27.37 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1jjg n GLY 56 N 0.10 1.85 3.56 8.31 0.00 -1.26 -5.05 105.19 112.68 1jjg n GLY 56 Ca 0.06 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.40 1.86 -0.39 1.61 2.46 -1.26 -4.44 115.29 113.72 1jjg s HIS 57 Ca 0.00 0.50 -0.08 0.00 0.47 0.00 0.00 55.06 55.95 1jjg s HIS 57 Cb 0.00 -4.17 0.07 0.00 -0.13 0.00 0.00 32.58 28.35 1jjg s HIS 57 CO 0.00 -2.00 0.21 -2.00 -2.47 0.00 0.00 174.74 168.48 1jjg s GLU 58 N 6.74 2.55 0.22 2.88 2.12 -0.66 -2.36 118.70 130.18 1jjg s GLU 58 Ca 0.64 -1.42 0.05 0.00 0.36 0.00 0.00 54.97 54.61 1jjg s GLU 58 Cb -0.08 -3.67 -0.03 0.00 0.26 0.00 0.00 34.13 30.60 1jjg s GLU 58 CO 0.07 -0.88 0.27 0.00 -0.54 0.00 0.00 175.26 174.18 1jjg s ILE 60 N -1.95 4.76 -0.43 0.00 -4.36 -0.42 -1.28 121.20 117.52 1jjg s ILE 60 Ca 0.33 -0.04 -0.16 0.00 -0.26 0.00 0.00 60.65 60.52 1jjg s ILE 60 Cb -0.09 -3.15 0.03 0.00 1.25 0.00 0.00 42.46 40.50 1jjg s ILE 60 CO 0.27 0.45 0.38 -0.22 0.24 0.00 0.00 174.94 176.06 1jjg s LEU 61 N 0.46 5.14 0.00 0.37 2.96 -0.21 -0.30 118.68 127.11 1jjg s LEU 61 Ca 0.03 -0.93 0.17 0.00 -0.22 0.00 0.00 54.13 53.18 1jjg s LEU 61 Cb -0.13 -2.25 0.29 0.00 0.50 0.00 0.00 46.19 44.60 1jjg s LEU 61 CO 0.01 -0.56 1.20 0.18 -1.32 0.00 0.00 176.35 175.86 1jjg n LEU 62 N 5.36 2.89 -2.99 -0.68 7.99 -1.00 -1.76 117.00 126.81 1jjg n LEU 62 Ca -0.10 -1.44 -0.21 0.00 -0.01 0.00 0.00 56.01 54.24 1jjg n LEU 62 Cb 0.46 -0.16 0.02 0.00 -0.11 0.00 0.00 43.42 43.63 1jjg n LEU 62 CO 0.45 0.62 -0.06 0.47 -1.51 0.00 0.00 177.39 177.36 1jjg n ASP 63 N 1.03 -5.26 -2.81 -1.43 9.92 -1.26 -0.09 116.55 116.65 1jjg n ASP 63 Ca 0.14 -0.24 -0.20 0.00 -0.53 0.00 0.00 54.79 53.96 1jjg n ASP 63 Cb 0.47 -4.30 0.04 0.00 -0.64 0.00 0.00 41.12 36.70 1jjg n ASP 63 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1jjg n TYR 64 N -4.20 -1.95 0.10 1.24 9.36 -1.26 -4.29 117.16 116.16 1jjg n TYR 64 Ca -0.11 0.58 -0.13 0.00 3.32 0.00 0.00 57.90 61.57 1jjg n TYR 64 Cb 0.61 -4.20 -0.08 0.00 -0.63 0.00 0.00 39.34 35.03 1jjg n TYR 64 CO 0.00 0.00 0.00 1.25 0.22 0.00 0.00 176.86 178.33 1jjg h LEU 65 N -1.55 -0.21 -2.83 2.98 7.12 -0.84 -3.48 115.31 116.50 1jjg h LEU 65 Ca -0.47 -0.24 0.00 0.00 0.13 0.00 0.00 57.88 57.30 1jjg h LEU 65 Cb 1.32 0.05 0.00 0.00 -0.53 0.00 0.00 40.66 41.51 1jjg h LEU 65 CO 0.50 0.14 -0.10 -3.20 -0.13 0.00 0.00 178.44 175.64 1jjg n ASN 66 N -5.05 -3.46 -1.18 1.25 5.15 -1.26 -4.88 115.26 105.82 1jjg n ASN 66 Ca -0.09 0.11 0.16 0.00 -0.60 0.00 0.00 54.58 54.16 1jjg n ASN 66 Cb 0.23 -2.08 -0.04 0.00 -0.53 0.00 0.00 39.78 37.35 1jjg n ASN 66 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1jjg n TYR 67 N -0.58 -2.97 -4.85 1.20 9.36 -1.26 -4.95 117.16 113.11 1jjg n TYR 67 Ca 0.02 1.50 0.00 0.00 3.32 0.00 0.00 57.90 62.74 1jjg n TYR 67 Cb 0.18 -2.70 0.00 0.00 -0.63 0.00 0.00 39.34 36.19 1jjg n TYR 67 CO 0.00 0.00 0.00 -2.13 0.22 0.00 0.00 176.86 174.95 1jjg n ARG 68 N -3.71 0.00 -3.18 2.98 0.63 -1.26 -4.93 116.66 107.19 1jjg n ARG 68 Ca -0.00 0.00 0.05 0.00 -0.92 0.00 0.00 57.85 56.98 1jjg n ARG 68 Cb 0.54 0.00 -0.03 0.00 0.45 0.00 0.00 32.46 33.42 1jjg n ARG 68 CO 0.00 0.00 0.00 1.14 -2.51 0.00 0.00 177.63 176.26 1jjg s GLN 69 N 0.00 0.07 0.75 -0.14 -2.07 -1.26 -5.09 119.66 111.92 1jjg s GLN 69 Ca 0.00 0.15 -0.01 0.00 -1.82 0.00 0.00 55.36 53.67 1jjg s GLN 69 Cb 0.00 0.08 0.14 0.00 -1.09 0.00 0.00 33.01 32.15 1jjg s GLN 69 CO 0.00 -0.05 1.03 -0.51 -1.32 0.00 0.00 175.29 174.43 1jjg s ASP 70 N 2.60 4.19 -0.45 12.60 1.01 -1.26 -5.07 116.67 130.29 1jjg s ASP 70 Ca -0.04 -0.43 0.07 0.00 0.71 0.00 0.00 52.55 52.86 1jjg s ASP 70 Cb -0.06 0.13 0.31 0.00 1.01 0.00 0.00 42.92 44.32 1jjg s ASP 70 CO -0.12 -1.98 1.02 0.35 0.21 0.00 0.00 175.17 174.65 1jjg n THR 71 N -2.91 -0.05 -3.07 -1.27 -2.24 -1.26 -4.95 114.28 98.53 1jjg n THR 71 Ca 0.16 -2.07 -0.24 0.00 -2.27 0.00 0.00 64.05 59.63 1jjg n THR 71 Cb 0.61 1.12 -0.04 0.00 -2.10 0.00 0.00 70.33 69.92 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 0.51 3.12 -3.19 3.22 7.94 -1.26 -4.93 117.00 122.41 1jjg n LEU 72 Ca 0.10 -5.42 -0.22 0.00 -1.11 0.00 0.00 56.01 49.37 1jjg n LEU 72 Cb 0.68 -0.12 -0.06 0.00 0.53 0.00 0.00 43.42 44.44 1jjg n LEU 72 CO 0.07 2.30 -0.22 -0.90 -1.11 0.00 0.00 177.39 177.53 1jjg n ASP 73 N 0.08 -0.80 -0.00 1.96 5.75 -1.26 -4.99 116.55 117.29 1jjg n ASP 73 Ca 0.29 -2.63 -0.07 0.00 -0.01 0.00 0.00 54.79 52.37 1jjg n ASP 73 Cb 0.48 -0.12 -0.06 0.00 -1.03 0.00 0.00 41.12 40.40 1jjg n ASP 73 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 1jjg h ARG 74 N 4.84 -0.11 -0.79 0.11 3.08 -2.02 -3.23 114.38 116.26 1jjg h ARG 74 Ca 0.14 0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.22 1jjg h ARG 74 Cb 0.93 0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.96 1jjg h ARG 74 CO 0.36 0.26 0.51 -0.07 -1.07 0.00 0.00 179.97 179.96 1jjg h LEU 75 N -0.98 0.87 -2.01 3.04 4.07 -2.03 -0.88 115.31 117.40 1jjg h LEU 75 Ca -0.01 -0.01 0.12 0.00 0.08 0.00 0.00 57.88 58.05 1jjg h LEU 75 Cb 0.42 -0.21 -0.02 0.00 1.08 0.00 0.00 40.66 41.94 1jjg h LEU 75 CO 0.02 0.61 0.42 0.11 -1.08 0.00 0.00 178.44 178.52 1jjg h LYS 76 N 1.03 0.00 -0.73 1.13 1.57 -1.96 -0.50 116.57 117.10 1jjg h LYS 76 Ca 0.30 0.00 0.04 0.00 -1.87 0.00 0.00 60.65 59.12 1jjg h LYS 76 Cb -0.05 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.21 1jjg h LYS 76 CO -0.09 0.00 0.46 0.93 -0.57 0.00 0.00 179.45 180.18 1jjg h GLU 77 N 0.00 0.86 0.01 3.15 4.39 -1.17 0.16 114.58 121.98 1jjg h GLU 77 Ca 0.19 -0.05 -0.19 0.00 0.34 0.00 0.00 59.36 59.65 1jjg h GLU 77 Cb 1.02 -0.19 -0.02 0.00 -0.10 0.00 0.00 28.75 29.45 1jjg h GLU 77 CO -0.00 0.57 -0.91 -0.09 -1.16 0.00 0.00 179.01 177.42 1jjg h ARG 78 N 0.88 0.04 0.00 2.33 9.65 -1.22 -3.15 114.38 122.91 1jjg h ARG 78 Ca 0.30 -0.05 0.00 0.00 -1.10 0.00 0.00 59.98 59.13 1jjg h ARG 78 Cb 0.05 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 28.64 1jjg h ARG 78 CO -0.12 0.92 0.00 -0.07 2.80 0.00 0.00 179.97 183.49 1jjg h LEU 79 N 0.02 0.00 -9.18 3.80 4.07 -1.17 -3.46 115.31 109.39 1jjg h LEU 79 Ca -0.02 0.00 -0.51 0.00 0.08 0.00 0.00 57.88 57.43 1jjg h LEU 79 Cb 1.59 0.00 0.25 0.00 1.08 0.00 0.00 40.66 43.57 1jjg h LEU 79 CO 0.12 0.00 -2.00 0.52 -1.08 0.00 0.00 178.44 176.00 1jjg n VAL 80 N -2.46 0.00 0.00 1.22 0.31 0.52 -2.20 118.33 115.72 1jjg n VAL 80 Ca 0.05 -0.23 0.00 0.00 -0.01 0.00 0.00 64.34 64.15 1jjg n VAL 80 Cb 0.43 -0.15 0.00 0.00 -0.91 0.00 0.00 33.84 33.21 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 3.09 1.99 2.92 2.92 0.00 0.51 -4.93 105.19 111.69 1jjg n GLY 81 Ca -0.01 -0.28 -0.35 0.00 0.00 0.00 0.00 46.02 45.38 1jjg n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjg n ARG 82 N 0.00 0.00 -3.81 1.61 1.74 -0.94 -2.36 116.66 112.90 1jjg n ARG 82 Ca 0.00 0.00 -0.34 0.00 -0.77 0.00 0.00 57.85 56.74 1jjg n ARG 82 Cb 0.00 -0.95 -0.05 0.00 -1.02 0.00 0.00 32.46 30.44 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1jjg s VAL 83 N -1.90 5.35 0.16 1.55 1.01 -1.26 -2.13 120.40 123.18 1jjg s VAL 83 Ca 0.43 0.04 -0.10 0.00 0.00 0.00 0.00 61.98 62.35 1jjg s VAL 83 Cb -0.27 -3.56 -0.00 0.00 0.00 0.00 0.00 36.38 32.56 1jjg s VAL 83 CO 0.73 0.34 0.32 0.27 0.00 0.00 0.00 175.10 176.76 1jjg s ILE 84 N -1.32 0.07 -0.49 2.22 -0.00 -0.78 -4.92 121.20 115.97 1jjg s ILE 84 Ca 0.28 -1.25 -0.16 0.00 -0.00 0.00 0.00 60.65 59.52 1jjg s ILE 84 Cb -0.13 -1.73 0.08 0.00 -0.00 0.00 0.00 42.46 40.68 1jjg s ILE 84 CO 0.17 -0.30 0.45 -0.75 -0.00 0.00 0.00 174.94 174.51 1jjg s LYS 85 N -3.94 3.00 0.49 0.37 2.20 -1.26 -1.80 119.74 118.80 1jjg s LYS 85 Ca 0.14 -1.36 0.05 0.00 -0.36 0.00 0.00 55.97 54.44 1jjg s LYS 85 Cb 0.03 -4.16 -0.00 0.00 -1.51 0.00 0.00 37.83 32.18 1jjg s LYS 85 CO -0.02 -1.12 0.26 0.95 -0.36 0.00 0.00 175.35 175.06 1jjg s THR 86 N 1.78 1.80 0.14 3.43 -4.23 -0.45 -4.83 115.64 113.27 1jjg s THR 86 Ca 0.05 -1.65 0.02 0.00 -1.18 0.00 0.00 61.69 58.94 1jjg s THR 86 Cb -0.25 -2.44 -0.04 0.00 1.34 0.00 0.00 72.50 71.12 1jjg s THR 86 CO 0.07 0.00 0.28 -0.13 -0.54 0.00 0.00 174.62 174.29 1jjg s ARG 87 N -4.08 3.44 -0.41 3.99 1.81 -0.84 -1.38 118.95 121.48 1jjg s ARG 87 Ca 0.31 -0.57 -0.17 0.00 -1.72 0.00 0.00 55.73 53.58 1jjg s ARG 87 Cb 0.00 -2.97 0.02 0.00 -0.45 0.00 0.00 34.95 31.55 1jjg s ARG 87 CO 0.18 0.53 0.40 0.08 -0.68 0.00 0.00 175.30 175.81 1jjg s VAL 88 N -1.71 5.14 0.31 3.52 1.01 -0.79 -2.01 120.40 125.86 1jjg s VAL 88 Ca 0.35 -0.39 0.02 0.00 0.00 0.00 0.00 61.98 61.96 1jjg s VAL 88 Cb -0.11 -3.99 0.14 0.00 0.00 0.00 0.00 36.38 32.42 1jjg s VAL 88 CO 0.28 -0.37 1.84 0.58 0.00 0.00 0.00 175.10 177.44 1jjg h VAL 89 N 5.69 1.21 -0.05 2.92 2.07 -1.43 -3.33 116.25 123.33 1jjg h VAL 89 Ca -0.27 -0.85 0.27 0.00 0.82 0.00 0.00 66.70 66.67 1jjg h VAL 89 Cb 1.12 0.91 -0.19 0.00 -1.52 0.00 0.00 31.29 31.61 1jjg h VAL 89 CO 0.77 0.30 0.13 -0.60 0.02 0.00 0.00 177.57 178.18 1jjg s ARG 90 N -4.99 0.03 -0.22 1.57 3.52 -1.22 -4.79 118.95 112.86 1jjg s ARG 90 Ca -0.08 0.03 -0.14 0.00 -0.13 0.00 0.00 55.73 55.40 1jjg s ARG 90 Cb 0.15 0.01 -0.04 0.00 -1.56 0.00 0.00 34.95 33.52 1jjg s ARG 90 CO 0.78 -0.05 0.34 0.00 -0.81 0.00 0.00 175.30 175.56 1jjg s ALA 91 N 2.99 3.57 0.00 6.12 0.00 -1.26 -1.83 121.76 131.35 1jjg s ALA 91 Ca 0.25 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.56 1jjg s ALA 91 Cb -0.01 -2.57 0.00 0.00 0.00 0.00 0.00 23.12 20.54 1jjg s ALA 91 CO -0.19 -0.31 0.00 -0.25 0.00 0.00 0.00 175.76 175.00 1jjg n ASP 92 N 4.52 2.47 0.00 0.00 9.92 -1.24 -4.67 116.55 127.54 1jjg n ASP 92 Ca -0.10 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.16 1jjg n ASP 92 Cb 0.51 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.99 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 93 N 3.27 2.63 0.39 0.44 0.00 -1.26 -4.96 105.19 105.71 1jjg n GLY 93 Ca 0.00 -0.04 0.20 0.00 0.00 0.00 0.00 46.02 46.18 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 -8.56 0.99 4.07 -1.91 -3.37 115.31 106.53 1jjg h LEU 94 Ca 0.00 0.00 -0.65 0.00 0.08 0.00 0.00 57.88 57.31 1jjg h LEU 94 Cb 0.00 0.00 -0.26 0.00 1.08 0.00 0.00 40.66 41.48 1jjg h LEU 94 CO 0.00 0.00 -0.73 -0.31 -1.08 0.00 0.00 178.44 176.32 1jjg s TYR 95 N -4.50 2.91 0.22 1.13 2.02 -1.26 -1.65 117.35 116.23 1jjg s TYR 95 Ca -0.04 -0.72 0.02 0.00 -0.37 0.00 0.00 57.07 55.96 1jjg s TYR 95 Cb 0.14 -1.98 -0.05 0.00 -0.40 0.00 0.00 41.96 39.67 1jjg s TYR 95 CO 0.48 -0.33 0.03 0.08 -1.57 0.00 0.00 175.55 174.24 1jjg s VAL 96 N 0.85 0.78 0.05 0.71 1.01 -0.77 -3.64 120.40 119.38 1jjg s VAL 96 Ca -0.02 -2.00 0.04 0.00 0.00 0.00 0.00 61.98 60.00 1jjg s VAL 96 Cb -0.15 -2.37 -0.04 0.00 0.00 0.00 0.00 36.38 33.83 1jjg s VAL 96 CO 0.01 -0.27 -0.05 -1.81 0.00 0.00 0.00 175.10 172.98 1jjg s ASP 97 N -3.27 4.75 -0.05 3.32 1.11 -0.76 -1.30 116.67 120.46 1jjg s ASP 97 Ca 0.30 -0.19 0.01 0.00 0.18 0.00 0.00 52.55 52.85 1jjg s ASP 97 Cb 0.07 -1.09 0.02 0.00 1.07 0.00 0.00 42.92 42.98 1jjg s ASP 97 CO 0.09 0.23 -0.04 -0.22 1.18 0.00 0.00 175.17 176.41 1jjg s LEU 98 N -1.83 1.25 -0.07 1.23 1.98 0.59 -1.12 118.68 120.71 1jjg s LEU 98 Ca 0.21 -0.14 0.05 0.00 -2.89 0.00 0.00 54.13 51.36 1jjg s LEU 98 Cb -0.11 -0.48 -0.00 0.00 0.66 0.00 0.00 46.19 46.26 1jjg s LEU 98 CO 0.12 -0.07 -0.21 0.00 -1.89 0.00 0.00 176.35 174.29 1jjg s ARG 99 N 1.06 2.42 0.23 1.98 1.04 -0.85 -2.37 118.95 122.46 1jjg s ARG 99 Ca -0.09 -0.77 -0.09 0.00 -1.04 0.00 0.00 55.73 53.74 1jjg s ARG 99 Cb -0.14 -1.97 -0.07 0.00 -2.04 0.00 0.00 34.95 30.72 1jjg s ARG 99 CO -0.01 0.25 0.54 0.50 -0.04 0.00 0.00 175.30 176.55 1jjg s ARG 100 N 0.12 3.78 0.14 3.89 3.52 -1.26 -1.99 118.95 127.16 1jjg s ARG 100 Ca -0.09 0.24 0.06 0.00 -0.13 0.00 0.00 55.73 55.81 1jjg s ARG 100 Cb -0.15 -2.65 -0.04 0.00 -1.56 0.00 0.00 34.95 30.55 1jjg s ARG 100 CO 0.05 0.32 -0.13 0.12 -0.81 0.00 0.00 175.30 174.84 1jjg s PHE 101 N -1.82 1.43 -2.00 5.12 2.19 -1.26 -4.32 117.98 117.31 1jjg s PHE 101 Ca 0.47 -0.59 0.17 0.00 0.33 0.00 0.00 56.93 57.30 1jjg s PHE 101 Cb -0.11 -0.73 0.99 0.00 -1.31 0.00 0.00 43.02 41.86 1jjg s PHE 101 CO 0.22 0.17 1.40 0.34 1.83 0.00 0.00 175.22 179.17