#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 1.73 -3.14 2.03 -2.24 -1.26 -4.94 114.28 106.45 1jjg n THR 2 Ca 0.00 -3.06 0.03 0.00 -2.27 0.00 0.00 64.05 58.76 1jjg n THR 2 Cb 0.00 -0.01 -0.00 0.00 -2.10 0.00 0.00 70.33 68.21 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 -3.12 -0.86 0.80 2.28 0.11 -1.26 -5.15 120.40 113.20 1jjg s VAL 3 Ca 0.39 0.00 -0.13 0.00 -2.93 0.00 0.00 61.98 59.31 1jjg s VAL 3 Cb 0.38 -0.58 0.08 0.00 -1.53 0.00 0.00 36.38 34.72 1jjg s VAL 3 CO -0.05 0.00 1.18 0.27 -3.33 0.00 0.00 175.10 173.17 1jjg s ILE 4 N 2.54 2.27 -0.34 7.04 -5.25 -1.26 -4.04 121.20 122.16 1jjg s ILE 4 Ca 0.14 0.11 -0.21 0.00 -0.99 0.00 0.00 60.65 59.70 1jjg s ILE 4 Cb -0.07 -2.49 0.03 0.00 2.95 0.00 0.00 42.46 42.89 1jjg s ILE 4 CO -0.20 -0.09 0.44 1.17 -1.79 0.00 0.00 174.94 174.47 1jjg n LYS 5 N -3.32 -1.88 -2.54 0.37 3.00 -1.26 -4.84 118.16 107.70 1jjg n LYS 5 Ca 0.13 1.61 -0.43 0.00 -0.00 0.00 0.00 58.31 59.62 1jjg n LYS 5 Cb 0.51 -3.06 -0.02 0.00 0.00 0.00 0.00 35.03 32.46 1jjg n LYS 5 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 1jjg s PRO 6 N -2.09 4.14 0.00 1.64 0.04 -1.26 -4.96 135.00 132.51 1jjg s PRO 6 Ca 0.23 1.36 0.00 0.00 0.04 0.00 0.00 61.00 62.63 1jjg s PRO 6 Cb -0.03 -3.75 0.00 0.00 0.04 0.00 0.00 34.50 30.76 1jjg s PRO 6 CO 0.66 -0.82 0.00 -1.13 0.04 0.00 0.00 177.00 175.75 1jjg n SER 7 N 6.80 0.00 -3.64 6.66 3.41 -1.26 -5.18 113.62 120.42 1jjg n SER 7 Ca 0.13 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.65 1jjg n SER 7 Cb 0.46 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.34 1jjg n SER 7 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1jjg s SER 8 N 0.00 -0.48 -0.35 4.04 1.04 -1.26 -5.09 113.70 111.60 1jjg s SER 8 Ca 0.00 0.92 0.03 0.00 0.48 0.00 0.00 55.95 57.37 1jjg s SER 8 Cb 0.00 0.94 0.31 0.00 0.10 0.00 0.00 66.02 67.37 1jjg s SER 8 CO 0.00 -0.16 1.31 -1.14 0.98 0.00 0.00 173.24 174.24 1jjg n ARG 9 N 2.31 0.27 -2.78 4.02 0.63 -1.26 -5.15 116.66 114.71 1jjg n ARG 9 Ca -0.13 -0.89 -0.33 0.00 -0.92 0.00 0.00 57.85 55.58 1jjg n ARG 9 Cb 0.56 -0.33 -0.06 0.00 0.45 0.00 0.00 32.46 33.07 1jjg n ARG 9 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 1jjg s PRO 10 N 0.11 4.19 -0.41 -0.14 0.04 -1.26 -5.02 135.00 132.50 1jjg s PRO 10 Ca 0.22 1.17 0.09 0.00 0.04 0.00 0.00 61.00 62.52 1jjg s PRO 10 Cb 0.27 -2.20 0.31 0.00 0.04 0.00 0.00 34.50 32.92 1jjg s PRO 10 CO -0.16 -0.07 0.82 -2.13 0.04 0.00 0.00 177.00 175.50 1jjg n ARG 11 N -0.62 0.92 -2.71 4.56 0.00 -1.26 -5.12 116.66 112.43 1jjg n ARG 11 Ca 0.07 -2.76 -0.38 0.00 -0.00 0.00 0.00 57.85 54.78 1jjg n ARG 11 Cb 0.54 -1.41 -0.06 0.00 0.00 0.00 0.00 32.46 31.53 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 1jjg s PRO 12 N -1.10 4.61 -0.89 -0.14 0.04 -1.26 -4.98 135.00 131.27 1jjg s PRO 12 Ca 0.33 1.44 -0.00 0.00 0.04 0.00 0.00 61.00 62.81 1jjg s PRO 12 Cb 0.29 -2.93 0.34 0.00 0.04 0.00 0.00 34.50 32.23 1jjg s PRO 12 CO -0.10 0.28 1.75 0.54 0.04 0.00 0.00 177.00 179.52 1jjg n ARG 13 N 0.79 4.26 -2.95 4.56 1.74 -1.26 -4.76 116.66 119.04 1jjg n ARG 13 Ca 0.01 -4.32 -0.11 0.00 -0.77 0.00 0.00 57.85 52.65 1jjg n ARG 13 Cb 0.49 -2.37 0.05 0.00 -1.02 0.00 0.00 32.46 29.61 1jjg n ARG 13 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1jjg n LYS 14 N -0.26 -4.15 0.00 5.56 4.81 -1.26 -4.73 118.16 118.13 1jjg n LYS 14 Ca 0.47 0.48 0.00 0.00 -0.87 0.00 0.00 58.31 58.39 1jjg n LYS 14 Cb 0.29 -4.45 0.00 0.00 0.02 0.00 0.00 35.03 30.89 1jjg n LYS 14 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1jjg n ASN 15 N -1.76 -3.67 -0.05 3.14 4.13 -1.26 -3.65 115.26 112.14 1jjg n ASN 15 Ca -0.10 0.00 -0.02 0.00 1.68 0.00 0.00 54.58 56.15 1jjg n ASN 15 Cb 0.57 0.00 -0.02 0.00 -1.54 0.00 0.00 39.78 38.80 1jjg n ASN 15 CO 0.00 0.00 0.00 0.11 0.28 0.00 0.00 177.26 177.65 1jjg h LYS 16 N 0.00 -0.02 0.00 3.52 1.57 -2.03 -3.45 116.57 116.16 1jjg h LYS 16 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1jjg h LYS 16 Cb 0.00 0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.32 1jjg h LYS 16 CO 0.00 -0.01 0.00 0.09 -0.57 0.00 0.00 179.45 178.96 1jjg n ASN 17 N -3.28 0.00 -3.68 0.86 5.03 -1.24 -5.02 115.26 107.93 1jjg n ASN 17 Ca 0.00 0.00 -0.10 0.00 0.87 0.00 0.00 54.58 55.35 1jjg n ASN 17 Cb 0.05 0.00 -0.11 0.00 -1.02 0.00 0.00 39.78 38.70 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.26 174.92 1jjg s ILE 18 N 0.06 -0.35 -0.13 2.41 2.07 -1.26 -4.73 121.20 119.28 1jjg s ILE 18 Ca 0.00 0.16 0.05 0.00 -1.41 0.00 0.00 60.65 59.45 1jjg s ILE 18 Cb 0.00 -0.60 0.16 0.00 0.13 0.00 0.00 42.46 42.15 1jjg s ILE 18 CO 0.00 0.06 0.90 1.17 -1.91 0.00 0.00 174.94 175.17 1jjg n LYS 19 N 4.90 0.53 0.00 3.50 4.81 -1.26 -4.96 118.16 125.68 1jjg n LYS 19 Ca -0.15 -0.56 0.06 0.00 -0.87 0.00 0.00 58.31 56.79 1jjg n LYS 19 Cb 0.52 0.27 0.01 0.00 0.02 0.00 0.00 35.03 35.85 1jjg n LYS 19 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1jjg n VAL 20 N -0.60 0.00 -1.02 3.15 0.31 -1.26 -4.42 118.33 114.49 1jjg n VAL 20 Ca -0.10 -0.41 0.00 0.00 -0.01 0.00 0.00 64.34 63.83 1jjg n VAL 20 Cb 0.64 1.17 0.32 0.00 -0.91 0.00 0.00 33.84 35.06 1jjg n VAL 20 CO 0.00 0.00 0.00 0.59 -1.32 0.00 0.00 176.83 176.10 1jjg n ASN 21 N 0.01 4.83 -3.88 4.52 4.13 -1.26 -4.93 115.26 118.68 1jjg n ASN 21 Ca 0.05 -3.14 -0.11 0.00 1.68 0.00 0.00 54.58 53.06 1jjg n ASN 21 Cb 0.26 -0.69 -0.11 0.00 -1.54 0.00 0.00 39.78 37.70 1jjg n ASN 21 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1jjg s THR 22 N -2.92 0.07 0.31 3.41 -4.23 -1.26 -5.16 115.64 105.85 1jjg s THR 22 Ca 0.52 -0.56 0.05 0.00 -1.18 0.00 0.00 61.69 60.52 1jjg s THR 22 Cb 0.42 -0.34 -0.02 0.00 1.34 0.00 0.00 72.50 73.90 1jjg s THR 22 CO 0.13 -0.31 0.45 -0.31 -0.54 0.00 0.00 174.62 174.04 1jjg s TYR 23 N -1.04 3.30 -0.62 3.99 1.51 -1.26 -5.04 117.35 118.19 1jjg s TYR 23 Ca -0.11 -0.04 0.04 0.00 -1.01 0.00 0.00 57.07 55.95 1jjg s TYR 23 Cb -0.06 -1.83 0.34 0.00 -0.11 0.00 0.00 41.96 40.29 1jjg s TYR 23 CO 0.01 0.16 1.06 0.54 -1.11 0.00 0.00 175.55 176.21 1jjg n ARG 24 N -1.60 3.50 0.00 -0.62 3.00 -1.26 -4.66 116.66 115.02 1jjg n ARG 24 Ca -0.04 -4.83 0.00 0.00 -0.01 0.00 0.00 57.85 52.97 1jjg n ARG 24 Cb 0.57 -2.27 0.00 0.00 0.00 0.00 0.00 32.46 30.77 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 -0.24 0.00 -2.94 0.55 -2.24 -1.26 -4.97 114.28 103.18 1jjg n THR 25 Ca 0.33 0.00 -0.26 0.00 -2.27 0.00 0.00 64.05 61.85 1jjg n THR 25 Cb 0.39 -0.01 -0.04 0.00 -2.10 0.00 0.00 70.33 68.57 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 -1.66 4.19 -4.79 3.42 7.64 -1.26 -5.08 113.62 116.08 1jjg n SER 26 Ca 0.00 -3.63 -0.31 0.00 1.01 0.00 0.00 58.87 55.94 1jjg n SER 26 Cb 0.00 -0.56 0.07 0.00 -1.01 0.00 0.00 64.21 62.71 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 -3.39 2.44 -0.15 -0.43 0.00 -1.26 -5.00 121.76 113.97 1jjg s ALA 27 Ca 0.48 0.22 -0.04 0.00 0.00 0.00 0.00 51.96 52.63 1jjg s ALA 27 Cb 0.29 -3.24 -0.03 0.00 0.00 0.00 0.00 23.12 20.14 1jjg s ALA 27 CO -0.14 -1.50 -0.03 -1.64 0.00 0.00 0.00 175.76 172.45 1jjg s MET 28 N -4.87 3.60 0.40 0.00 -1.94 -1.26 -5.11 119.30 110.13 1jjg s MET 28 Ca 0.60 -0.50 0.08 0.00 -1.71 0.00 0.00 55.69 54.16 1jjg s MET 28 Cb -0.16 -2.91 -0.00 0.00 2.01 0.00 0.00 34.83 33.77 1jjg s MET 28 CO 0.54 0.30 0.49 -0.51 -0.01 0.00 0.00 175.02 175.82 1jjg s ASP 29 N 0.22 5.49 0.69 3.03 1.01 -1.26 -5.11 116.67 120.74 1jjg s ASP 29 Ca -0.02 -0.50 -0.09 0.00 0.71 0.00 0.00 52.55 52.65 1jjg s ASP 29 Cb -0.14 -0.71 0.03 0.00 1.01 0.00 0.00 42.92 43.11 1jjg s ASP 29 CO 0.03 -0.67 1.04 -0.22 0.21 0.00 0.00 175.17 175.56 1jjg s LEU 30 N -4.24 2.92 0.00 1.23 2.96 -1.26 -5.06 118.68 115.23 1jjg s LEU 30 Ca 0.51 0.86 0.00 0.00 -0.22 0.00 0.00 54.13 55.28 1jjg s LEU 30 Cb -0.08 -3.60 0.00 0.00 0.50 0.00 0.00 46.19 43.01 1jjg s LEU 30 CO 0.31 -1.38 0.00 -1.54 -1.32 0.00 0.00 176.35 172.41 1jjg n SER 31 N -2.92 0.00 -4.80 3.68 3.41 -1.26 -5.12 113.62 106.61 1jjg n SER 31 Ca 0.07 0.00 -0.34 0.00 -0.26 0.00 0.00 58.87 58.33 1jjg n SER 31 Cb 0.58 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.48 1jjg n SER 31 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1jjg s PRO 32 N -2.00 4.15 0.00 4.33 0.04 -1.26 -4.22 135.00 136.05 1jjg s PRO 32 Ca 0.00 1.26 0.00 0.00 0.04 0.00 0.00 61.00 62.30 1jjg s PRO 32 Cb 0.00 -2.29 0.00 0.00 0.04 0.00 0.00 34.50 32.25 1jjg s PRO 32 CO 0.00 -0.11 0.00 0.41 0.04 0.00 0.00 177.00 177.34 1jjg n GLY 33 N -0.25 0.90 3.20 0.56 0.00 -1.24 -5.08 105.19 103.29 1jjg n GLY 33 Ca 0.07 -0.45 -0.12 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.64 0.38 0.38 1.61 0.15 -1.26 -5.02 113.70 107.30 1jjg s SER 34 Ca 0.00 -1.33 0.08 0.00 0.70 0.00 0.00 55.95 55.40 1jjg s SER 34 Cb 0.00 0.32 -0.06 0.00 -1.71 0.00 0.00 66.02 64.57 1jjg s SER 34 CO 0.00 -0.78 0.07 0.68 1.20 0.00 0.00 173.24 174.41 1jjg s VAL 35 N -4.05 2.34 -0.01 4.45 -7.23 -1.26 -1.88 120.40 112.75 1jjg s VAL 35 Ca 0.34 -1.88 -0.30 0.00 -1.81 0.00 0.00 61.98 58.34 1jjg s VAL 35 Cb 0.07 -2.92 0.11 0.00 0.56 0.00 0.00 36.38 34.20 1jjg s VAL 35 CO 0.09 -0.08 1.05 -2.28 -0.31 0.00 0.00 175.10 173.57 1jjg s HIS 36 N -2.60 -0.20 -0.20 2.82 5.04 -0.52 -4.90 115.29 114.73 1jjg s HIS 36 Ca 0.37 0.05 -0.06 0.00 -1.54 0.00 0.00 55.06 53.88 1jjg s HIS 36 Cb 0.04 0.56 -0.03 0.00 0.04 0.00 0.00 32.58 33.19 1jjg s HIS 36 CO 0.20 -0.48 0.03 -2.00 -2.34 0.00 0.00 174.74 170.15 1jjg s GLU 37 N -2.88 3.73 0.29 2.88 2.12 -1.26 -1.35 118.70 122.23 1jjg s GLU 37 Ca 0.09 -0.46 0.02 0.00 0.36 0.00 0.00 54.97 54.98 1jjg s GLU 37 Cb -0.00 -3.16 -0.03 0.00 0.26 0.00 0.00 34.13 31.20 1jjg s GLU 37 CO -0.05 0.05 0.27 0.20 -0.54 0.00 0.00 175.26 175.20 1jjg s GLY 38 N 0.93 1.84 0.19 -1.50 0.00 -0.81 -4.95 107.32 103.02 1jjg s GLY 38 Ca 0.02 -1.82 0.00 0.00 0.00 0.00 0.00 44.72 42.93 1jjg s GLY 38 CO 0.02 -1.34 0.37 -0.42 0.00 0.00 0.00 173.10 171.73 1jjg s ILE 39 N -3.64 5.24 0.21 0.90 1.01 -0.69 -2.02 121.20 122.21 1jjg s ILE 39 Ca 0.38 -0.47 0.03 0.00 0.00 0.00 0.00 60.65 60.58 1jjg s ILE 39 Cb 0.03 -3.74 -0.03 0.00 0.01 0.00 0.00 42.46 38.72 1jjg s ILE 39 CO 0.21 -0.17 0.36 -0.69 0.00 0.00 0.00 174.94 174.65 1jjg s VAL 40 N -1.85 5.25 -0.17 2.92 1.01 -0.94 -1.53 120.40 125.10 1jjg s VAL 40 Ca 0.37 -0.71 -0.19 0.00 0.00 0.00 0.00 61.98 61.45 1jjg s VAL 40 Cb -0.11 -3.80 0.05 0.00 0.00 0.00 0.00 36.38 32.52 1jjg s VAL 40 CO 0.29 -0.25 0.51 -0.31 0.00 0.00 0.00 175.10 175.35 1jjg s TYR 41 N -1.92 -0.54 -0.23 5.22 2.02 0.66 -3.27 117.35 119.29 1jjg s TYR 41 Ca 0.36 1.28 -0.09 0.00 -0.37 0.00 0.00 57.07 58.25 1jjg s TYR 41 Cb -0.10 0.20 -0.04 0.00 -0.40 0.00 0.00 41.96 41.61 1jjg s TYR 41 CO 0.30 -0.30 0.13 0.12 -1.57 0.00 0.00 175.55 174.22 1jjg s PHE 42 N 0.05 3.25 0.00 2.71 5.36 -1.26 -0.30 117.98 127.80 1jjg s PHE 42 Ca -0.02 0.08 0.00 0.00 -0.96 0.00 0.00 56.93 56.03 1jjg s PHE 42 Cb -0.03 -2.24 0.00 0.00 -0.34 0.00 0.00 43.02 40.41 1jjg s PHE 42 CO 0.02 -0.01 0.00 1.17 -1.46 0.00 0.00 175.22 174.94 1jjg n LYS 43 N 4.32 0.00 -0.93 10.12 0.00 -1.23 -4.96 118.16 125.49 1jjg n LYS 43 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.16 1jjg n LYS 43 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.55 1jjg n LYS 43 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1jjg n ASP 44 N 0.00 -1.94 0.00 3.14 2.03 -1.26 -2.90 116.55 115.62 1jjg n ASP 44 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1jjg n ASP 44 Cb 0.00 -1.05 0.00 0.00 -0.72 0.00 0.00 41.12 39.35 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 -1.92 3.17 0.00 0.27 0.00 -1.26 -4.95 105.19 100.50 1jjg n GLY 45 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.85 0.00 -4.45 -0.61 -5.35 -1.14 -5.14 119.36 100.81 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 0.00 -0.10 0.00 -1.74 0.00 0.00 39.64 37.80 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 3.67 2.55 -0.04 4.28 0.08 -0.81 -3.55 117.98 124.16 1jjg s PHE 47 Ca 0.00 -0.63 -0.04 0.00 0.12 0.00 0.00 56.93 56.38 1jjg s PHE 47 Cb 0.00 -1.82 0.01 0.00 -0.57 0.00 0.00 43.02 40.64 1jjg s PHE 47 CO 0.00 0.37 0.12 0.21 -0.10 0.00 0.00 175.22 175.81 1jjg s LYS 48 N -3.77 0.13 -0.34 0.44 2.20 0.59 -1.43 119.74 117.56 1jjg s LYS 48 Ca 0.37 0.17 -0.00 0.00 -0.36 0.00 0.00 55.97 56.15 1jjg s LYS 48 Cb 0.08 0.05 0.08 0.00 -1.51 0.00 0.00 37.83 36.52 1jjg s LYS 48 CO 0.19 -0.03 0.07 0.08 -0.36 0.00 0.00 175.35 175.31 1jjg s VAL 49 N 0.14 2.86 -0.18 4.02 1.01 -0.57 -0.25 120.40 127.44 1jjg s VAL 49 Ca -0.01 -1.86 -0.11 0.00 0.00 0.00 0.00 61.98 60.01 1jjg s VAL 49 Cb -0.02 -2.86 -0.05 0.00 0.00 0.00 0.00 36.38 33.45 1jjg s VAL 49 CO -0.00 -0.41 0.18 -0.60 0.00 0.00 0.00 175.10 174.26 1jjg s ARG 50 N 1.12 4.17 -0.79 2.72 3.52 -0.58 -0.79 118.95 128.32 1jjg s ARG 50 Ca 0.03 -0.13 -0.17 0.00 -0.13 0.00 0.00 55.73 55.33 1jjg s ARG 50 Cb -0.21 -3.41 0.15 0.00 -1.56 0.00 0.00 34.95 29.93 1jjg s ARG 50 CO -0.04 0.31 0.86 -0.51 -0.81 0.00 0.00 175.30 175.11 1jjg s LEU 51 N 0.31 5.77 0.07 -0.88 1.02 -0.86 -1.70 118.68 122.41 1jjg s LEU 51 Ca 0.11 -2.08 -0.26 0.00 0.02 0.00 0.00 54.13 51.92 1jjg s LEU 51 Cb -0.12 -2.30 -0.06 0.00 0.02 0.00 0.00 46.19 43.74 1jjg s LEU 51 CO -0.00 -0.91 0.81 -0.22 0.02 0.00 0.00 176.35 176.05 1jjg s LEU 52 N 1.79 4.47 0.00 1.79 1.98 -1.26 -3.40 118.68 124.06 1jjg s LEU 52 Ca 0.21 1.54 0.00 0.00 -2.89 0.00 0.00 54.13 52.98 1jjg s LEU 52 Cb -0.13 -3.31 0.00 0.00 0.66 0.00 0.00 46.19 43.41 1jjg s LEU 52 CO -0.04 0.01 0.00 0.61 -1.89 0.00 0.00 176.35 175.04 1jjg n GLY 53 N 2.30 0.91 2.55 7.98 0.00 -1.26 -4.92 105.19 112.75 1jjg n GLY 53 Ca -0.02 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.00 3.02 -4.21 1.61 9.36 -1.22 -5.09 117.16 118.64 1jjg n TYR 54 Ca 0.00 -3.18 0.00 0.00 3.32 0.00 0.00 57.90 58.04 1jjg n TYR 54 Cb 0.00 -0.18 0.00 0.00 -0.63 0.00 0.00 39.34 38.53 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 -0.36 0.00 -0.03 2.98 1.02 -1.26 -3.67 120.64 119.32 1jjg n GLU 55 Ca 0.33 0.00 0.01 0.00 -0.02 0.00 0.00 57.16 57.48 1jjg n GLU 55 Cb 0.66 0.00 0.05 0.00 -0.02 0.00 0.00 31.44 32.13 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 0.00 -0.71 3.50 0.62 0.00 -1.26 -4.76 105.19 102.58 1jjg n GLY 56 Ca 0.00 -0.07 -0.36 0.00 0.00 0.00 0.00 46.02 45.59 1jjg n GLY 56 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1jjg n HIS 57 N -0.33 0.49 -3.79 1.61 -0.00 -1.24 -4.84 115.22 107.12 1jjg n HIS 57 Ca 0.03 0.27 -0.37 0.00 0.46 0.00 0.00 57.72 58.11 1jjg n HIS 57 Cb 0.05 -1.97 -0.13 0.00 -0.12 0.00 0.00 29.99 27.83 1jjg n HIS 57 CO 0.00 0.00 0.00 -2.00 0.46 0.00 0.00 176.34 174.80 1jjg s GLU 58 N 8.50 2.63 0.37 1.57 2.12 -0.55 -2.03 118.70 131.32 1jjg s GLU 58 Ca 1.32 -1.16 0.07 0.00 0.36 0.00 0.00 54.97 55.57 1jjg s GLU 58 Cb -1.09 -3.39 -0.02 0.00 0.26 0.00 0.00 34.13 29.90 1jjg s GLU 58 CO 0.49 -0.63 0.38 0.00 -0.54 0.00 0.00 175.26 174.97 1jjg s ILE 60 N -2.35 1.07 -0.31 0.00 -4.36 -0.21 -1.51 121.20 113.52 1jjg s ILE 60 Ca 0.46 -0.56 -0.13 0.00 -0.26 0.00 0.00 60.65 60.15 1jjg s ILE 60 Cb -0.06 -0.90 -0.03 0.00 1.25 0.00 0.00 42.46 42.72 1jjg s ILE 60 CO 0.29 0.31 0.29 -0.22 0.24 0.00 0.00 174.94 175.84 1jjg s LEU 61 N -0.22 4.29 0.00 0.37 2.96 -0.51 0.08 118.68 125.65 1jjg s LEU 61 Ca 0.03 -0.14 0.00 0.00 -0.22 0.00 0.00 54.13 53.80 1jjg s LEU 61 Cb -0.06 -2.24 0.00 0.00 0.50 0.00 0.00 46.19 44.38 1jjg s LEU 61 CO -0.00 -0.21 0.00 0.18 -1.32 0.00 0.00 176.35 174.99 1jjg n LEU 62 N 5.22 1.56 0.00 -0.68 4.32 -1.03 -1.92 117.00 124.48 1jjg n LEU 62 Ca -0.11 0.00 -0.12 0.00 -0.02 0.00 0.00 56.01 55.76 1jjg n LEU 62 Cb 0.50 0.00 -0.07 0.00 -1.62 0.00 0.00 43.42 42.23 1jjg n LEU 62 CO 0.37 0.26 0.79 0.44 -1.22 0.00 0.00 177.39 178.03 1jjg h ASP 63 N 0.00 0.06 -0.76 -1.43 5.19 -1.89 -2.43 116.42 115.16 1jjg h ASP 63 Ca 0.00 -0.20 0.17 0.00 -0.62 0.00 0.00 57.03 56.38 1jjg h ASP 63 Cb 0.66 -0.02 -0.11 0.00 0.18 0.00 0.00 39.33 40.04 1jjg h ASP 63 CO 0.00 0.25 0.21 0.22 -3.12 0.00 0.00 179.24 176.80 1jjg h TYR 64 N -0.12 0.33 0.16 4.55 3.20 -1.83 -0.29 116.97 122.97 1jjg h TYR 64 Ca 0.01 0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.93 1jjg h TYR 64 Cb 0.20 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.43 1jjg h TYR 64 CO -0.01 -0.08 -0.19 1.25 -1.64 0.00 0.00 178.16 177.49 1jjg h LEU 65 N 0.29 -0.52 -9.76 2.82 6.46 -1.76 -3.42 115.31 109.41 1jjg h LEU 65 Ca 0.44 0.05 -0.55 0.00 -0.12 0.00 0.00 57.88 57.70 1jjg h LEU 65 Cb 0.76 0.19 0.20 0.00 -0.73 0.00 0.00 40.66 41.08 1jjg h LEU 65 CO -0.52 -0.28 -0.37 -3.20 -0.62 0.00 0.00 178.44 173.45 1jjg n ASN 66 N -5.32 -1.25 -1.46 1.25 2.85 -0.12 -4.56 115.26 106.65 1jjg n ASN 66 Ca -0.07 0.50 0.00 0.00 -0.11 0.00 0.00 54.58 54.90 1jjg n ASN 66 Cb 0.23 -1.25 0.00 0.00 1.24 0.00 0.00 39.78 40.01 1jjg n ASN 66 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1jjg n TYR 67 N -2.90 -1.85 -3.24 1.20 4.19 -1.26 -4.96 117.16 108.33 1jjg n TYR 67 Ca 0.09 1.10 0.00 0.00 3.31 0.00 0.00 57.90 62.40 1jjg n TYR 67 Cb 0.51 -2.70 0.00 0.00 0.49 0.00 0.00 39.34 37.64 1jjg n TYR 67 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31 1jjg n ARG 68 N 0.70 1.28 -2.66 2.98 1.74 -1.26 -5.05 116.66 114.38 1jjg n ARG 68 Ca 0.00 0.00 -0.04 0.00 -0.77 0.00 0.00 57.85 57.04 1jjg n ARG 68 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1jjg n ARG 68 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 1jjg n GLN 69 N 0.00 0.21 -2.90 5.56 7.27 -1.26 -5.07 117.38 121.19 1jjg n GLN 69 Ca 0.00 -0.74 -0.01 0.00 0.07 0.00 0.00 57.00 56.32 1jjg n GLN 69 Cb 0.00 -0.03 -0.01 0.00 2.41 0.00 0.00 30.24 32.61 1jjg n GLN 69 CO 0.00 0.00 0.00 -3.47 0.07 0.00 0.00 177.06 173.66 1jjg n ASP 70 N -0.40 -5.81 -3.77 1.69 2.03 -1.26 -5.02 116.55 104.01 1jjg n ASP 70 Ca -0.24 1.03 -0.13 0.00 0.52 0.00 0.00 54.79 55.97 1jjg n ASP 70 Cb 0.67 -3.45 -0.12 0.00 -0.72 0.00 0.00 41.12 37.49 1jjg n ASP 70 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1jjg s THR 71 N -0.88 -0.02 0.40 5.18 2.01 -1.26 -5.02 115.64 116.05 1jjg s THR 71 Ca -0.07 0.06 0.08 0.00 0.31 0.00 0.00 61.69 62.07 1jjg s THR 71 Cb 0.00 -0.33 0.22 0.00 0.01 0.00 0.00 72.50 72.41 1jjg s THR 71 CO 0.40 0.02 2.00 -0.07 -0.69 0.00 0.00 174.62 176.28 1jjg h LEU 72 N 6.33 0.40 2.20 4.42 3.38 -2.07 -3.45 115.31 126.52 1jjg h LEU 72 Ca -0.31 -0.04 -0.25 0.00 0.09 0.00 0.00 57.88 57.37 1jjg h LEU 72 Cb 1.18 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.80 1jjg h LEU 72 CO 0.38 0.37 -0.29 -0.67 0.09 0.00 0.00 178.44 178.31 1jjg n ASP 73 N -4.40 -3.73 0.04 -0.43 2.03 -1.26 -4.81 116.55 103.98 1jjg n ASP 73 Ca 0.02 0.22 -0.19 0.00 0.52 0.00 0.00 54.79 55.35 1jjg n ASP 73 Cb 0.14 -3.25 -0.12 0.00 -0.72 0.00 0.00 41.12 37.17 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 1jjg h ARG 74 N 0.00 0.52 -0.06 -0.67 9.65 -2.02 -3.19 114.38 118.60 1jjg h ARG 74 Ca -0.28 -0.61 -0.17 0.00 -1.10 0.00 0.00 59.98 57.82 1jjg h ARG 74 Cb 1.12 0.19 -0.01 0.00 -1.39 0.00 0.00 29.97 29.87 1jjg h ARG 74 CO 0.35 1.23 -0.70 -0.07 2.80 0.00 0.00 179.97 183.58 1jjg h LEU 75 N 0.07 0.35 -2.34 3.80 4.07 -2.02 -2.94 115.31 116.30 1jjg h LEU 75 Ca -0.12 -0.23 0.01 0.00 0.08 0.00 0.00 57.88 57.62 1jjg h LEU 75 Cb 1.57 -0.10 -0.00 0.00 1.08 0.00 0.00 40.66 43.21 1jjg h LEU 75 CO 0.17 0.94 0.02 0.50 -1.08 0.00 0.00 178.44 178.99 1jjg h LYS 76 N 0.20 0.00 -0.06 1.13 3.64 -1.94 -1.60 116.57 117.95 1jjg h LYS 76 Ca -0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1jjg h LYS 76 Cb 1.25 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.07 1jjg h LYS 76 CO 0.11 0.00 0.04 0.93 -2.27 0.00 0.00 179.45 178.26 1jjg h GLU 77 N 0.00 0.07 0.00 1.90 5.08 -1.50 -0.70 114.58 119.43 1jjg h GLU 77 Ca 0.01 -0.01 -0.11 0.00 -1.00 0.00 0.00 59.36 58.25 1jjg h GLU 77 Cb 0.04 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1jjg h GLU 77 CO -0.00 0.07 -0.54 0.00 -1.00 0.00 0.00 179.01 177.54 1jjg h ARG 78 N 0.06 0.00 0.00 2.33 -0.00 -1.57 -3.16 114.38 112.03 1jjg h ARG 78 Ca 0.02 0.00 -0.11 0.00 -0.50 0.00 0.00 59.98 59.39 1jjg h ARG 78 Cb 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 29.97 29.97 1jjg h ARG 78 CO -0.00 0.54 -0.54 -0.07 0.00 0.00 0.00 179.97 179.89 1jjg h LEU 79 N 0.00 0.00 -9.18 3.04 4.07 -0.97 -3.46 115.31 108.81 1jjg h LEU 79 Ca -0.01 0.00 -0.54 0.00 0.08 0.00 0.00 57.88 57.41 1jjg h LEU 79 Cb 1.28 0.00 0.24 0.00 1.08 0.00 0.00 40.66 43.25 1jjg h LEU 79 CO 0.07 0.54 -1.63 0.52 -1.08 0.00 0.00 178.44 176.87 1jjg n VAL 80 N -3.85 0.00 0.00 1.22 0.31 -0.30 -2.08 118.33 113.63 1jjg n VAL 80 Ca -0.01 -0.40 0.00 0.00 -0.01 0.00 0.00 64.34 63.92 1jjg n VAL 80 Cb 0.56 -0.15 0.00 0.00 -0.91 0.00 0.00 33.84 33.34 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 3.04 2.03 3.04 2.92 0.00 -1.20 -4.97 105.19 110.05 1jjg n GLY 81 Ca -0.00 -0.32 -0.37 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.11 -3.82 1.61 3.00 -0.88 -2.21 116.66 114.25 1jjg n ARG 82 Ca 0.00 -0.03 -0.31 0.00 -0.00 0.00 0.00 57.85 57.51 1jjg n ARG 82 Cb 0.00 -1.10 -0.04 0.00 0.00 0.00 0.00 32.46 31.32 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.63 177.77 1jjg s VAL 83 N -2.04 5.30 0.33 5.15 -7.23 -1.26 -2.23 120.40 118.41 1jjg s VAL 83 Ca 0.41 -0.23 -0.13 0.00 -1.81 0.00 0.00 61.98 60.22 1jjg s VAL 83 Cb -0.07 -3.63 0.03 0.00 0.56 0.00 0.00 36.38 33.26 1jjg s VAL 83 CO 0.75 0.09 0.65 0.27 -0.31 0.00 0.00 175.10 176.55 1jjg s ILE 84 N -1.58 0.00 -0.34 -0.62 -0.00 -0.86 -4.98 121.20 112.83 1jjg s ILE 84 Ca 0.37 -1.20 -0.10 0.00 -0.00 0.00 0.00 60.65 59.72 1jjg s ILE 84 Cb -0.13 -2.52 0.01 0.00 -0.00 0.00 0.00 42.46 39.82 1jjg s ILE 84 CO 0.27 0.00 0.18 -0.54 -0.00 0.00 0.00 174.94 174.85 1jjg s LYS 85 N -3.11 3.08 0.48 0.37 1.02 -1.26 -1.93 119.74 118.38 1jjg s LYS 85 Ca 0.19 -0.90 0.04 0.00 0.02 0.00 0.00 55.97 55.32 1jjg s LYS 85 Cb -0.03 -3.66 -0.03 0.00 -0.52 0.00 0.00 37.83 33.59 1jjg s LYS 85 CO 0.12 -0.56 0.04 0.95 -0.92 0.00 0.00 175.35 174.98 1jjg s THR 86 N 1.59 1.53 0.19 2.17 -4.23 -0.45 -4.86 115.64 111.57 1jjg s THR 86 Ca 0.03 -1.95 0.03 0.00 -1.18 0.00 0.00 61.69 58.62 1jjg s THR 86 Cb -0.18 -2.48 -0.03 0.00 1.34 0.00 0.00 72.50 71.15 1jjg s THR 86 CO 0.07 0.00 0.33 -0.13 -0.54 0.00 0.00 174.62 174.34 1jjg s ARG 87 N -3.85 3.45 -0.23 3.99 3.00 -0.69 -1.44 118.95 123.18 1jjg s ARG 87 Ca 0.19 -0.59 -0.13 0.00 0.00 0.00 0.00 55.73 55.20 1jjg s ARG 87 Cb 0.04 -2.92 -0.04 0.00 0.00 0.00 0.00 34.95 32.03 1jjg s ARG 87 CO 0.10 0.47 0.28 0.08 0.00 0.00 0.00 175.30 176.23 1jjg s VAL 88 N -1.84 5.27 0.11 3.52 1.01 -0.79 -2.28 120.40 125.39 1jjg s VAL 88 Ca 0.35 0.44 0.07 0.00 0.00 0.00 0.00 61.98 62.84 1jjg s VAL 88 Cb -0.10 -3.62 -0.22 0.00 0.00 0.00 0.00 36.38 32.44 1jjg s VAL 88 CO 0.29 0.28 1.23 0.58 0.00 0.00 0.00 175.10 177.48 1jjg h VAL 89 N 5.09 1.64 0.00 2.92 2.07 -1.71 -3.30 116.25 122.96 1jjg h VAL 89 Ca -0.36 -3.36 0.00 0.00 0.82 0.00 0.00 66.70 63.80 1jjg h VAL 89 Cb 1.17 2.82 0.00 0.00 -1.52 0.00 0.00 31.29 33.76 1jjg h VAL 89 CO 0.67 0.94 0.00 0.54 0.02 0.00 0.00 177.57 179.74 1jjg n ARG 90 N -3.34 0.00 -3.54 1.57 1.74 -1.24 -4.84 116.66 107.01 1jjg n ARG 90 Ca -0.02 0.00 -0.37 0.00 -0.77 0.00 0.00 57.85 56.69 1jjg n ARG 90 Cb 0.95 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 32.33 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jjg s ALA 91 N 0.00 3.62 -0.39 7.54 0.00 -1.26 -2.18 121.76 129.09 1jjg s ALA 91 Ca 0.00 -0.41 0.02 0.00 0.00 0.00 0.00 51.96 51.56 1jjg s ALA 91 Cb 0.00 -2.38 0.19 0.00 0.00 0.00 0.00 23.12 20.93 1jjg s ALA 91 CO 0.00 0.18 0.80 0.34 0.00 0.00 0.00 175.76 177.08 1jjg s ASP 92 N 0.13 -1.08 0.00 0.00 -1.08 -1.25 -4.96 116.67 108.43 1jjg s ASP 92 Ca 0.18 -0.67 0.00 0.00 -0.52 0.00 0.00 52.55 51.54 1jjg s ASP 92 Cb -0.14 1.39 0.00 0.00 -1.46 0.00 0.00 42.92 42.71 1jjg s ASP 92 CO 0.06 -0.11 0.00 0.61 0.52 0.00 0.00 175.17 176.25 1jjg n GLY 93 N 3.92 -0.84 0.20 2.66 0.00 -1.26 -4.53 105.19 105.34 1jjg n GLY 93 Ca 0.10 -2.13 0.09 0.00 0.00 0.00 0.00 46.02 44.08 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 -9.42 0.99 3.38 -1.91 -3.44 115.31 104.91 1jjg h LEU 94 Ca 0.00 0.00 -0.67 0.00 0.09 0.00 0.00 57.88 57.30 1jjg h LEU 94 Cb 0.00 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 40.63 1jjg h LEU 94 CO 0.00 0.22 -0.56 -0.31 0.09 0.00 0.00 178.44 177.88 1jjg s TYR 95 N -3.30 3.36 0.11 1.13 2.02 -1.26 -1.49 117.35 117.93 1jjg s TYR 95 Ca 0.04 0.33 0.01 0.00 -0.37 0.00 0.00 57.07 57.07 1jjg s TYR 95 Cb 0.08 -1.88 -0.04 0.00 -0.40 0.00 0.00 41.96 39.71 1jjg s TYR 95 CO 0.67 0.55 -0.03 0.08 -1.57 0.00 0.00 175.55 175.26 1jjg s VAL 96 N -0.82 0.54 0.11 0.71 1.01 -0.48 -3.80 120.40 117.67 1jjg s VAL 96 Ca 0.13 -1.92 -0.01 0.00 0.00 0.00 0.00 61.98 60.17 1jjg s VAL 96 Cb -0.12 -1.82 -0.04 0.00 0.00 0.00 0.00 36.38 34.40 1jjg s VAL 96 CO 0.03 -0.74 0.28 -1.81 0.00 0.00 0.00 175.10 172.86 1jjg s ASP 97 N -3.06 6.40 -0.01 3.32 1.01 -0.92 -1.05 116.67 122.35 1jjg s ASP 97 Ca 0.16 0.37 0.00 0.00 0.71 0.00 0.00 52.55 53.79 1jjg s ASP 97 Cb 0.06 -2.00 0.01 0.00 1.01 0.00 0.00 42.92 42.01 1jjg s ASP 97 CO -0.03 0.10 -0.00 -0.22 0.21 0.00 0.00 175.17 175.23 1jjg s LEU 98 N -2.70 1.57 -0.03 1.23 1.98 0.11 -1.98 118.68 118.87 1jjg s LEU 98 Ca 0.37 -0.02 0.01 0.00 -2.89 0.00 0.00 54.13 51.60 1jjg s LEU 98 Cb -0.12 -0.13 0.02 0.00 0.66 0.00 0.00 46.19 46.61 1jjg s LEU 98 CO 0.27 -0.04 -0.02 -0.60 -1.89 0.00 0.00 176.35 174.07 1jjg s ARG 99 N 0.49 0.42 0.20 1.98 3.00 -0.97 -2.45 118.95 121.62 1jjg s ARG 99 Ca -0.04 -0.01 -0.08 0.00 -1.00 0.00 0.00 55.73 54.60 1jjg s ARG 99 Cb -0.07 -0.52 -0.07 0.00 0.00 0.00 0.00 34.95 34.29 1jjg s ARG 99 CO -0.01 -0.08 0.49 0.50 0.00 0.00 0.00 175.30 176.20 1jjg s ARG 100 N 0.77 3.75 -0.74 5.12 3.52 -1.26 -1.70 118.95 128.42 1jjg s ARG 100 Ca -0.08 0.16 -0.26 0.00 -0.13 0.00 0.00 55.73 55.43 1jjg s ARG 100 Cb -0.12 -2.72 -0.04 0.00 -1.56 0.00 0.00 34.95 30.51 1jjg s ARG 100 CO -0.01 0.37 1.95 0.12 -0.81 0.00 0.00 175.30 176.92 1jjg s PHE 101 N -1.75 1.67 0.00 5.12 5.36 -1.26 -4.66 117.98 122.46 1jjg s PHE 101 Ca 0.45 0.81 0.00 0.00 -0.96 0.00 0.00 56.93 57.23 1jjg s PHE 101 Cb -0.12 -4.02 0.00 0.00 -0.34 0.00 0.00 43.02 38.55 1jjg s PHE 101 CO 0.22 -2.05 0.00 0.34 -1.46 0.00 0.00 175.22 172.27