#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jxs s SER 2 N 0.00 2.84 -0.44 1.67 1.04 -1.26 -5.02 113.70 112.54 1jxs s SER 2 Ca 0.00 -0.67 0.10 0.00 0.48 0.00 0.00 55.95 55.85 1jxs s SER 2 Cb 0.00 -0.91 0.38 0.00 0.10 0.00 0.00 66.02 65.59 1jxs s SER 2 CO 0.00 -0.19 0.90 1.17 0.98 0.00 0.00 173.24 176.10 1jxs n LYS 3 N 4.88 2.10 -2.46 4.02 4.81 -1.26 -3.96 118.16 126.28 1jxs n LYS 3 Ca -0.12 -4.00 -0.43 0.00 -0.87 0.00 0.00 58.31 52.89 1jxs n LYS 3 Cb 0.48 -1.88 -0.02 0.00 0.02 0.00 0.00 35.03 33.63 1jxs n LYS 3 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1jxs s PRO 4 N -3.05 3.68 0.88 1.64 0.04 -1.26 -5.02 135.00 131.90 1jxs s PRO 4 Ca 0.42 0.82 -0.13 0.00 0.04 0.00 0.00 61.00 62.15 1jxs s PRO 4 Cb 0.36 -3.96 0.13 0.00 0.04 0.00 0.00 34.50 31.07 1jxs s PRO 4 CO -0.09 -1.43 1.22 -1.25 0.04 0.00 0.00 177.00 175.48 1jxs s PRO 5 N 4.64 1.39 0.00 0.56 0.04 -1.26 -4.93 135.00 135.44 1jxs s PRO 5 Ca 0.55 -0.04 0.00 0.00 0.04 0.00 0.00 61.00 61.55 1jxs s PRO 5 Cb -0.11 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.53 1jxs s PRO 5 CO 0.31 -1.96 0.00 0.66 0.04 0.00 0.00 177.00 176.04 1jxs n TYR 6 N -3.54 0.00 -2.39 0.56 4.01 -1.26 -5.06 117.16 109.48 1jxs n TYR 6 Ca 0.10 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.52 1jxs n TYR 6 Cb 0.60 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.61 1jxs n TYR 6 CO 0.00 0.00 0.00 -1.12 -0.46 0.00 0.00 176.86 175.28 1jxs s SER 7 N 1.00 6.41 0.41 7.72 0.01 -1.26 -4.89 113.70 123.10 1jxs s SER 7 Ca 0.00 1.71 0.17 0.00 1.31 0.00 0.00 55.95 59.13 1jxs s SER 7 Cb 0.00 -2.53 0.88 0.00 0.21 0.00 0.00 66.02 64.58 1jxs s SER 7 CO 0.00 -0.74 1.87 1.88 0.41 0.00 0.00 173.24 176.67 1jxs h TYR 8 N 1.03 0.00 -0.01 2.43 0.05 -1.99 -1.10 116.97 117.39 1jxs h TYR 8 Ca -0.48 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.30 1jxs h TYR 8 Cb 1.20 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.94 1jxs h TYR 8 CO 0.61 0.31 -0.10 0.00 -1.05 0.00 0.00 178.16 177.93 1jxs n ALA 9 N -2.40 2.76 -0.11 3.88 0.00 -1.26 -3.93 120.51 119.45 1jxs n ALA 9 Ca -0.02 -0.43 -0.13 0.00 0.00 0.00 0.00 53.44 52.87 1jxs n ALA 9 Cb 0.38 -1.16 -0.14 0.00 0.00 0.00 0.00 19.45 18.53 1jxs n ALA 9 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1jxs n GLN 10 N -0.15 0.73 0.04 0.00 7.27 -0.52 -3.78 117.38 120.96 1jxs n GLN 10 Ca 0.16 0.05 0.04 0.00 0.07 0.00 0.00 57.00 57.32 1jxs n GLN 10 Cb 0.35 -1.50 0.18 0.00 2.41 0.00 0.00 30.24 31.68 1jxs n GLN 10 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 1jxs n LEU 11 N -2.93 0.14 -0.12 1.69 4.77 -0.58 -0.42 117.00 119.55 1jxs n LEU 11 Ca -0.37 0.56 -0.21 0.00 -0.03 0.00 0.00 56.01 55.96 1jxs n LEU 11 Cb 1.07 -0.57 -0.10 0.00 -2.33 0.00 0.00 43.42 41.49 1jxs n LEU 11 CO 0.35 -0.54 -1.32 -0.38 -1.33 0.00 0.00 177.39 174.17 1jxs n ILE 12 N -1.68 1.37 0.00 -0.08 5.41 -1.26 -4.26 119.36 118.86 1jxs n ILE 12 Ca 0.00 -0.45 0.00 0.00 1.00 0.00 0.00 62.75 63.31 1jxs n ILE 12 Cb 0.05 -1.56 0.00 0.00 -0.71 0.00 0.00 39.64 37.42 1jxs n ILE 12 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 1jxs n VAL 13 N -3.60 0.00 -0.27 1.39 0.31 -0.84 -1.93 118.33 113.38 1jxs n VAL 13 Ca -0.45 1.27 0.30 0.00 -0.01 0.00 0.00 64.34 65.44 1jxs n VAL 13 Cb 0.91 -2.26 0.46 0.00 -0.91 0.00 0.00 33.84 32.04 1jxs n VAL 13 CO 0.00 0.00 0.00 1.67 -1.32 0.00 0.00 176.83 177.18 1jxs n GLN 14 N -1.93 0.01 -0.05 5.55 0.00 0.44 -0.75 117.38 120.66 1jxs n GLN 14 Ca 0.00 0.99 -0.00 0.00 -0.00 0.00 0.00 57.00 57.98 1jxs n GLN 14 Cb 0.00 -2.43 -0.00 0.00 0.00 0.00 0.00 30.24 27.81 1jxs n GLN 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1jxs h ALA 15 N 0.56 0.00 -0.83 1.69 0.00 -1.67 -3.11 119.26 115.90 1jxs h ALA 15 Ca 0.53 -0.03 0.23 0.00 0.00 0.00 0.00 54.91 55.64 1jxs h ALA 15 Cb 2.93 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 20.70 1jxs h ALA 15 CO -0.01 0.03 0.59 0.82 0.00 0.00 0.00 179.25 180.68 1jxs h ILE 16 N -0.95 0.62 -0.15 0.00 2.04 -0.25 0.19 117.51 119.02 1jxs h ILE 16 Ca 0.00 -0.04 -0.15 0.00 1.00 0.00 0.00 64.86 65.66 1jxs h ILE 16 Cb 0.03 0.49 -0.01 0.00 -0.74 0.00 0.00 36.82 36.59 1jxs h ILE 16 CO 0.00 0.02 -0.56 0.71 0.00 0.00 0.00 178.15 178.32 1jxs h THR 17 N 0.12 1.34 -0.37 -0.27 1.35 -1.44 -2.80 112.91 110.84 1jxs h THR 17 Ca 0.41 -1.84 0.00 0.00 -0.55 0.00 0.00 66.41 64.43 1jxs h THR 17 Cb 1.43 1.84 0.00 0.00 -1.73 0.00 0.00 68.15 69.69 1jxs h THR 17 CO -0.06 0.56 0.00 0.23 -0.25 0.00 0.00 175.52 176.01 1jxs n MET 18 N -3.94 1.87 -3.80 4.72 2.81 0.60 -4.85 117.12 114.54 1jxs n MET 18 Ca -0.03 -1.34 -0.36 0.00 -1.81 0.00 0.00 57.70 54.17 1jxs n MET 18 Cb 0.60 -1.30 -0.07 0.00 -0.71 0.00 0.00 33.22 31.75 1jxs n MET 18 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1jxs s ALA 19 N -1.51 3.78 -1.33 3.04 0.00 -0.73 -5.00 121.76 120.01 1jxs s ALA 19 Ca 0.25 -0.67 -0.17 0.00 0.00 0.00 0.00 51.96 51.37 1jxs s ALA 19 Cb 0.13 -2.07 0.04 0.00 0.00 0.00 0.00 23.12 21.22 1jxs s ALA 19 CO 0.17 0.38 1.92 -0.35 0.00 0.00 0.00 175.76 177.88 1jxs n PRO 20 N 2.77 2.94 0.00 0.00 -0.04 -1.26 -3.14 135.00 136.27 1jxs n PRO 20 Ca -0.18 -2.96 0.00 0.00 -0.04 0.00 0.00 63.50 60.32 1jxs n PRO 20 Cb 0.53 -3.42 0.00 0.00 -0.04 0.00 0.00 33.50 30.57 1jxs n PRO 20 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1jxs n ASP 21 N 7.90 0.00 -0.00 3.54 5.68 -1.26 -4.94 116.55 127.46 1jxs n ASP 21 Ca 0.50 0.00 -0.00 0.00 -0.50 0.00 0.00 54.79 54.79 1jxs n ASP 21 Cb 0.43 0.00 -0.00 0.00 -1.14 0.00 0.00 41.12 40.41 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 -1.33 0.00 0.00 177.20 177.04 1jxs n LYS 22 N 0.00 -0.32 -4.08 0.11 3.00 -1.19 -5.00 118.16 110.69 1jxs n LYS 22 Ca 0.00 0.09 -0.17 0.00 -0.00 0.00 0.00 58.31 58.22 1jxs n LYS 22 Cb 0.00 -3.33 -0.15 0.00 0.00 0.00 0.00 35.03 31.54 1jxs n LYS 22 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 1jxs s GLN 23 N -0.34 0.49 0.01 1.64 -0.21 -1.26 -2.64 119.66 117.34 1jxs s GLN 23 Ca 0.00 -0.08 -0.00 0.00 0.02 0.00 0.00 55.36 55.30 1jxs s GLN 23 Cb 0.00 -0.54 -0.01 0.00 1.00 0.00 0.00 33.01 33.46 1jxs s GLN 23 CO 0.00 -0.02 -0.01 -0.51 -2.12 0.00 0.00 175.29 172.63 1jxs s LEU 24 N 0.53 2.10 0.93 2.90 2.01 -1.11 -4.98 118.68 121.06 1jxs s LEU 24 Ca -0.06 -0.29 -0.15 0.00 0.01 0.00 0.00 54.13 53.64 1jxs s LEU 24 Cb -0.09 0.10 0.18 0.00 0.01 0.00 0.00 46.19 46.39 1jxs s LEU 24 CO -0.01 -0.19 1.29 0.28 1.01 0.00 0.00 176.35 178.73 1jxs s THR 25 N -0.90 2.01 0.21 5.49 -1.32 -1.26 -1.48 115.64 118.39 1jxs s THR 25 Ca -0.10 -0.03 -0.10 0.00 -1.21 0.00 0.00 61.69 60.25 1jxs s THR 25 Cb -0.06 -2.98 0.15 0.00 -1.51 0.00 0.00 72.50 68.10 1jxs s THR 25 CO -0.01 0.00 1.86 0.25 -2.21 0.00 0.00 174.62 174.52 1jxs h LEU 26 N -1.50 0.78 -2.16 9.08 6.46 -1.89 0.14 115.31 126.22 1jxs h LEU 26 Ca -0.44 -0.01 0.06 0.00 -0.12 0.00 0.00 57.88 57.37 1jxs h LEU 26 Cb 1.25 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.99 1jxs h LEU 26 CO 0.42 0.55 0.21 -1.13 -0.62 0.00 0.00 178.44 177.87 1jxs h ASN 27 N 0.93 0.00 -0.96 1.25 -1.24 -1.99 -2.77 115.58 110.79 1jxs h ASN 27 Ca 0.28 0.00 0.13 0.00 0.71 0.00 0.00 56.30 57.42 1jxs h ASN 27 Cb -0.03 0.00 -0.14 0.00 0.73 0.00 0.00 38.32 38.87 1jxs h ASN 27 CO -0.09 0.00 -0.43 0.61 -1.29 0.00 0.00 177.43 176.23 1jxs n GLY 28 N -1.46 -2.12 0.37 1.57 0.00 0.48 0.13 105.19 104.16 1jxs n GLY 28 Ca 0.02 1.09 -0.02 0.00 0.00 0.00 0.00 46.02 47.12 1jxs n GLY 28 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1jxs h ILE 29 N 0.00 1.25 0.00 -0.61 1.08 -1.65 -0.25 117.51 117.32 1jxs h ILE 29 Ca 0.28 -0.45 -0.00 0.00 -0.39 0.00 0.00 64.86 64.30 1jxs h ILE 29 Cb 0.52 -0.18 -0.00 0.00 -3.07 0.00 0.00 36.82 34.09 1jxs h ILE 29 CO -0.94 0.24 -0.02 1.88 -0.69 0.00 0.00 178.15 178.62 1jxs h TYR 30 N 1.32 0.00 -0.02 1.37 0.05 0.10 -1.08 116.97 118.71 1jxs h TYR 30 Ca 0.36 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.14 1jxs h TYR 30 Cb -0.15 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.59 1jxs h TYR 30 CO -0.00 0.02 -0.47 2.41 -1.05 0.00 0.00 178.16 179.06 1jxs n THR 31 N -3.28 0.00 -0.10 -2.88 -1.04 0.11 -4.21 114.28 102.88 1jxs n THR 31 Ca -0.02 -0.25 -0.15 0.00 -2.04 0.00 0.00 64.05 61.59 1jxs n THR 31 Cb 0.15 1.22 -0.05 0.00 -1.82 0.00 0.00 70.33 69.82 1jxs n THR 31 CO 0.00 0.00 0.00 1.57 -0.64 0.00 0.00 175.07 176.00 1jxs n HIS 32 N -0.06 0.00 -0.32 -1.42 -0.00 -0.50 -3.53 115.22 109.39 1jxs n HIS 32 Ca 0.09 0.00 0.20 0.00 -0.00 0.00 0.00 57.72 58.01 1jxs n HIS 32 Cb 0.46 -0.62 0.40 0.00 -0.00 0.00 0.00 29.99 30.23 1jxs n HIS 32 CO 0.00 0.00 0.00 0.97 -0.00 0.00 0.00 176.34 177.31 1jxs h ILE 33 N -0.92 0.28 -0.15 3.57 -0.00 -1.54 0.35 117.51 119.09 1jxs h ILE 33 Ca -0.23 -0.09 -0.16 0.00 -0.00 0.00 0.00 64.86 64.38 1jxs h ILE 33 Cb 1.15 0.00 0.01 0.00 -0.00 0.00 0.00 36.82 37.98 1jxs h ILE 33 CO -0.14 0.05 -0.55 0.71 -0.00 0.00 0.00 178.15 178.22 1jxs h THR 34 N 0.25 1.33 -0.32 2.19 1.35 -1.78 -2.23 112.91 113.70 1jxs h THR 34 Ca 0.67 -1.80 0.09 0.00 -0.55 0.00 0.00 66.41 64.82 1jxs h THR 34 Cb 1.48 2.02 -0.01 0.00 -1.73 0.00 0.00 68.15 69.90 1jxs h THR 34 CO -0.65 0.56 0.50 0.50 -0.25 0.00 0.00 175.52 176.18 1jxs h LYS 35 N 0.31 0.00 0.00 4.72 3.11 -0.37 -3.09 116.57 121.25 1jxs h LYS 35 Ca -0.02 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.82 1jxs h LYS 35 Cb 1.18 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.41 1jxs h LYS 35 CO 0.12 0.00 0.00 0.09 -2.81 0.00 0.00 179.45 176.85 1jxs n ASN 36 N -3.36 0.00 -4.15 4.20 5.03 -0.88 -4.98 115.26 111.13 1jxs n ASN 36 Ca 0.05 0.12 -0.29 0.00 0.87 0.00 0.00 54.58 55.33 1jxs n ASN 36 Cb 0.64 -0.49 0.23 0.00 -1.02 0.00 0.00 39.78 39.14 1jxs n ASN 36 CO 0.00 0.00 0.00 -0.31 -1.83 0.00 0.00 177.26 175.12 1jxs s TYR 37 N -0.97 1.00 -0.02 3.10 2.02 -0.86 -5.00 117.35 116.60 1jxs s TYR 37 Ca 0.00 0.75 -0.03 0.00 -0.37 0.00 0.00 57.07 57.42 1jxs s TYR 37 Cb 0.00 -3.28 -0.01 0.00 -0.40 0.00 0.00 41.96 38.27 1jxs s TYR 37 CO 0.00 -3.72 0.23 -1.00 -1.57 0.00 0.00 175.55 169.49 1jxs h PRO 38 N -2.49 -0.09 0.00 -1.71 0.13 -1.78 -3.43 132.00 122.63 1jxs h PRO 38 Ca -0.51 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1jxs h PRO 38 Cb 1.32 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.47 1jxs h PRO 38 CO 0.44 -0.06 0.00 2.48 -0.23 0.00 0.00 178.00 180.63 1jxs n TYR 39 N -3.04 0.00 -4.18 1.56 4.11 -1.26 -4.95 117.16 109.40 1jxs n TYR 39 Ca -0.01 0.00 -0.35 0.00 -0.00 0.00 0.00 57.90 57.53 1jxs n TYR 39 Cb 0.04 0.00 -0.06 0.00 -0.00 0.00 0.00 39.34 39.32 1jxs n TYR 39 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 176.86 177.84 1jxs n TYR 40 N -2.22 -1.37 0.00 -3.48 4.19 -1.26 -4.43 117.16 108.59 1jxs n TYR 40 Ca 0.00 0.60 0.00 0.00 3.31 0.00 0.00 57.90 61.81 1jxs n TYR 40 Cb 0.00 -1.91 0.00 0.00 0.49 0.00 0.00 39.34 37.92 1jxs n TYR 40 CO 0.00 0.00 0.00 -2.13 0.91 0.00 0.00 176.86 175.64 1jxs n ARG 41 N -3.87 0.00 -2.16 2.98 0.63 -1.26 -4.83 116.66 108.16 1jxs n ARG 41 Ca 0.09 0.00 -0.40 0.00 -0.92 0.00 0.00 57.85 56.62 1jxs n ARG 41 Cb 0.47 -0.02 0.00 0.00 0.45 0.00 0.00 32.46 33.36 1jxs n ARG 41 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1jxs n THR 42 N -2.10 5.44 0.00 5.15 -1.04 -1.26 -4.06 114.28 116.41 1jxs n THR 42 Ca 0.00 -4.72 0.00 0.00 -2.04 0.00 0.00 64.05 57.29 1jxs n THR 42 Cb 0.00 -1.96 0.00 0.00 -1.82 0.00 0.00 70.33 66.55 1jxs n THR 42 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jxs n ALA 43 N 1.35 0.00 -3.81 2.41 0.00 -1.26 -5.09 120.51 114.11 1jxs n ALA 43 Ca 0.58 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.72 1jxs n ALA 43 Cb 0.25 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.55 1jxs n ALA 43 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jxs s ASP 44 N 0.00 3.97 -0.03 0.00 1.11 -1.26 -4.95 116.67 115.51 1jxs s ASP 44 Ca 0.00 -1.53 0.14 0.00 0.18 0.00 0.00 52.55 51.34 1jxs s ASP 44 Cb 0.00 -1.00 0.47 0.00 1.07 0.00 0.00 42.92 43.46 1jxs s ASP 44 CO 0.00 -0.37 1.37 1.17 1.18 0.00 0.00 175.17 178.52 1jxs n LYS 45 N 4.75 2.44 0.09 8.23 4.81 -1.26 -4.00 118.16 133.22 1jxs n LYS 45 Ca -0.04 -1.87 0.13 0.00 -0.87 0.00 0.00 58.31 55.66 1jxs n LYS 45 Cb 0.43 -1.51 0.35 0.00 0.02 0.00 0.00 35.03 34.32 1jxs n LYS 45 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1jxs n GLY 46 N 1.14 -1.63 0.02 3.14 0.00 -1.26 -3.49 105.19 103.10 1jxs n GLY 46 Ca 0.17 -0.08 0.11 0.00 0.00 0.00 0.00 46.02 46.22 1jxs n GLY 46 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 1jxs n TRP 47 N -2.21 0.08 0.00 1.61 4.27 -1.26 -3.96 117.44 115.97 1jxs n TRP 47 Ca 0.05 0.02 0.00 0.00 -3.89 0.00 0.00 57.50 53.68 1jxs n TRP 47 Cb 0.43 -0.48 0.00 0.00 -1.36 0.00 0.00 31.31 29.90 1jxs n TRP 47 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 1jxs n GLN 48 N -2.20 0.00 0.23 -2.67 1.13 -1.23 -2.24 117.38 110.40 1jxs n GLN 48 Ca -0.03 0.14 0.15 0.00 -1.94 0.00 0.00 57.00 55.33 1jxs n GLN 48 Cb 0.54 -0.89 0.80 0.00 0.11 0.00 0.00 30.24 30.80 1jxs n GLN 48 CO 0.00 0.00 0.00 -0.97 -1.44 0.00 0.00 177.06 174.65 1jxs h ASN 49 N 0.00 0.00 -1.00 1.08 -0.73 -1.83 -2.42 115.58 110.69 1jxs h ASN 49 Ca 0.00 0.00 0.12 0.00 1.87 0.00 0.00 56.30 58.29 1jxs h ASN 49 Cb 0.00 0.00 -0.09 0.00 0.27 0.00 0.00 38.32 38.50 1jxs h ASN 49 CO 0.00 0.00 0.62 -1.28 -0.37 0.00 0.00 177.43 176.40 1jxs h SER 50 N 0.00 0.91 -0.49 1.15 0.87 -1.57 -1.01 113.55 113.40 1jxs h SER 50 Ca 0.00 0.05 -0.02 0.00 -1.23 0.00 0.00 61.79 60.59 1jxs h SER 50 Cb 0.06 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 61.87 1jxs h SER 50 CO 0.00 0.48 0.22 0.40 -0.53 0.00 0.00 176.83 177.40 1jxs h ILE 51 N 0.98 1.20 -0.18 2.23 1.08 -1.18 -1.09 117.51 120.56 1jxs h ILE 51 Ca 0.50 -0.61 0.05 0.00 -0.39 0.00 0.00 64.86 64.41 1jxs h ILE 51 Cb 0.50 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 34.92 1jxs h ILE 51 CO -0.27 0.23 0.43 -0.09 -0.69 0.00 0.00 178.15 177.76 1jxs h ARG 52 N 0.66 0.00 -0.05 2.37 1.12 -1.34 0.27 114.38 117.41 1jxs h ARG 52 Ca 0.17 0.00 -0.23 0.00 -1.11 0.00 0.00 59.98 58.81 1jxs h ARG 52 Cb 0.16 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 30.13 1jxs h ARG 52 CO -0.02 0.00 -0.89 1.25 -3.11 0.00 0.00 179.97 177.20 1jxs h HIS 53 N 0.00 0.82 0.00 2.20 2.76 -1.05 -3.16 115.15 116.72 1jxs h HIS 53 Ca 0.08 -0.41 -0.05 0.00 -2.20 0.00 0.00 60.37 57.80 1jxs h HIS 53 Cb 0.94 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 29.79 1jxs h HIS 53 CO 0.00 1.23 -0.24 -0.91 -1.30 0.00 0.00 177.93 176.71 1jxs h ASN 54 N 0.36 0.00 -0.05 3.26 -0.26 -0.51 -2.33 115.58 116.04 1jxs h ASN 54 Ca -0.08 0.00 0.01 0.00 -0.56 0.00 0.00 56.30 55.68 1jxs h ASN 54 Cb 1.52 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 38.78 1jxs h ASN 54 CO 0.17 0.22 0.05 -0.07 -1.06 0.00 0.00 177.43 176.73 1jxs h LEU 55 N 0.00 0.00 0.00 1.61 -0.00 -1.22 -2.49 115.31 113.22 1jxs h LEU 55 Ca -0.00 0.00 -0.38 0.00 -0.00 0.00 0.00 57.88 57.50 1jxs h LEU 55 Cb 1.17 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.77 1jxs h LEU 55 CO 0.03 0.00 -2.39 -1.54 -0.00 0.00 0.00 178.44 174.54 1jxs n SER 56 N -4.03 2.05 -0.52 -0.43 3.41 -1.19 -4.25 113.62 108.65 1jxs n SER 56 Ca -0.02 -0.01 0.43 0.00 -0.26 0.00 0.00 58.87 59.01 1jxs n SER 56 Cb 0.14 -0.48 0.76 0.00 -0.26 0.00 0.00 64.21 64.37 1jxs n SER 56 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1jxs h LEU 57 N -0.24 0.06 -9.82 1.04 5.85 -1.22 -3.35 115.31 107.64 1jxs h LEU 57 Ca -0.57 0.03 -0.52 0.00 0.84 0.00 0.00 57.88 57.65 1jxs h LEU 57 Cb 1.76 0.02 -0.06 0.00 0.37 0.00 0.00 40.66 42.76 1jxs h LEU 57 CO -0.16 -0.03 -0.55 0.20 -0.34 0.00 0.00 178.44 177.55 1jxs s ASN 58 N -4.48 5.34 -0.01 1.25 0.01 -0.95 -5.04 114.94 111.06 1jxs s ASN 58 Ca -0.06 -0.30 0.01 0.00 -0.71 0.00 0.00 52.86 51.80 1jxs s ASN 58 Cb 0.26 -1.31 0.01 0.00 0.41 0.00 0.00 41.25 40.62 1jxs s ASN 58 CO 0.85 -0.01 0.69 0.54 -1.51 0.00 0.00 177.10 177.66 1jxs n ARG 59 N -0.99 0.47 0.00 -0.60 1.74 -1.26 -4.71 116.66 111.32 1jxs n ARG 59 Ca -0.08 -0.83 0.14 0.00 -0.77 0.00 0.00 57.85 56.32 1jxs n ARG 59 Cb 0.58 -0.61 0.68 0.00 -1.02 0.00 0.00 32.46 32.08 1jxs n ARG 59 CO 0.00 0.00 0.00 2.48 -1.52 0.00 0.00 177.63 178.59 1jxs n TYR 60 N -0.13 0.00 -2.79 -1.55 0.18 -1.26 -4.78 117.16 106.83 1jxs n TYR 60 Ca 0.01 0.00 -0.39 0.00 1.88 0.00 0.00 57.90 59.40 1jxs n TYR 60 Cb 0.51 -0.23 -0.06 0.00 -0.38 0.00 0.00 39.34 39.18 1jxs n TYR 60 CO 0.00 0.00 0.00 -0.06 -2.08 0.00 0.00 176.86 174.72 1jxs s PHE 61 N -2.52 3.88 -1.35 -3.48 0.08 -1.26 -3.16 117.98 110.17 1jxs s PHE 61 Ca 0.29 1.84 -0.17 0.00 0.12 0.00 0.00 56.93 59.01 1jxs s PHE 61 Cb 0.20 -2.94 0.06 0.00 -0.57 0.00 0.00 43.02 39.77 1jxs s PHE 61 CO 0.47 0.38 1.91 -0.89 -0.10 0.00 0.00 175.22 176.99 1jxs n ILE 62 N 1.17 3.75 -2.48 0.64 5.41 -0.10 -4.77 119.36 122.98 1jxs n ILE 62 Ca -0.01 -3.70 -0.41 0.00 1.00 0.00 0.00 62.75 59.63 1jxs n ILE 62 Cb 0.48 -2.43 -0.03 0.00 -0.71 0.00 0.00 39.64 36.95 1jxs n ILE 62 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 176.55 174.96 1jxs s LYS 63 N 3.91 3.19 0.26 0.38 -2.85 -1.26 -2.53 119.74 120.85 1jxs s LYS 63 Ca 0.52 0.02 -0.00 0.00 -1.00 0.00 0.00 55.97 55.51 1jxs s LYS 63 Cb 0.07 -4.17 -0.04 0.00 -2.06 0.00 0.00 37.83 31.64 1jxs s LYS 63 CO 0.02 -2.11 0.46 0.14 0.10 0.00 0.00 175.35 173.96 1jxs s VAL 64 N 6.02 5.16 0.00 1.79 -7.23 -1.09 -4.99 120.40 120.06 1jxs s VAL 64 Ca 0.42 -0.43 0.00 0.00 -1.81 0.00 0.00 61.98 60.17 1jxs s VAL 64 Cb -0.09 -3.79 0.00 0.00 0.56 0.00 0.00 36.38 33.06 1jxs s VAL 64 CO 0.19 -0.33 0.01 -0.81 -0.31 0.00 0.00 175.10 173.85 1jxs n PRO 65 N -1.14 0.00 -0.39 4.82 -0.04 -1.26 -3.71 135.00 133.28 1jxs n PRO 65 Ca -0.05 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.39 1jxs n PRO 65 Cb 0.55 -0.24 0.01 0.00 -0.04 0.00 0.00 33.50 33.78 1jxs n PRO 65 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1jxs n ARG 66 N -0.21 0.21 0.00 0.54 1.74 -1.26 -2.63 116.66 115.05 1jxs n ARG 66 Ca 0.00 -0.15 0.00 0.00 -0.77 0.00 0.00 57.85 56.93 1jxs n ARG 66 Cb 0.00 -0.07 0.00 0.00 -1.02 0.00 0.00 32.46 31.37 1jxs n ARG 66 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1jxs n SER 67 N -3.03 0.14 -2.43 0.55 2.88 -1.26 -4.66 113.62 105.81 1jxs n SER 67 Ca 0.01 0.00 -0.31 0.00 -1.33 0.00 0.00 58.87 57.24 1jxs n SER 67 Cb 0.04 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.53 1jxs n SER 67 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jxs n GLN 68 N 0.00 3.13 -2.22 -1.46 6.02 -1.26 -4.88 117.38 116.71 1jxs n GLN 68 Ca 0.00 -3.88 0.00 0.00 -0.01 0.00 0.00 57.00 53.11 1jxs n GLN 68 Cb 0.00 -2.27 0.00 0.00 1.02 0.00 0.00 30.24 28.99 1jxs n GLN 68 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1jxs n GLU 69 N -0.66 -2.64 0.11 -1.09 4.07 -1.26 -4.74 120.64 114.43 1jxs n GLU 69 Ca 0.50 0.00 -0.12 0.00 -0.06 0.00 0.00 57.16 57.47 1jxs n GLU 69 Cb 0.63 -4.38 -0.08 0.00 -0.06 0.00 0.00 31.44 27.56 1jxs n GLU 69 CO 0.00 0.00 0.00 0.93 -0.06 0.00 0.00 177.13 178.00 1jxs h GLU 70 N 0.00 -0.31 0.00 5.31 5.08 -1.89 -3.23 114.58 119.54 1jxs h GLU 70 Ca 0.00 0.02 -0.09 0.00 -1.00 0.00 0.00 59.36 58.29 1jxs h GLU 70 Cb 0.82 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 1jxs h GLU 70 CO 0.00 0.05 -0.44 -1.00 -1.00 0.00 0.00 179.01 176.62 1jxs h PRO 71 N -0.76 0.00 0.00 2.33 0.13 -1.96 -3.47 132.00 128.26 1jxs h PRO 71 Ca -0.03 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 1jxs h PRO 71 Cb 0.50 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.63 1jxs h PRO 71 CO 0.05 0.44 0.00 0.41 -0.23 0.00 0.00 178.00 178.67 1jxs n GLY 72 N 1.03 2.15 3.66 1.56 0.00 -1.22 -5.07 105.19 107.31 1jxs n GLY 72 Ca 0.02 -0.57 -0.24 0.00 0.00 0.00 0.00 46.02 45.22 1jxs n GLY 72 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jxs s LYS 73 N 0.00 2.38 -1.17 1.61 2.47 -1.26 -4.92 119.74 118.85 1jxs s LYS 73 Ca 0.00 -1.26 -0.14 0.00 -1.56 0.00 0.00 55.97 53.01 1jxs s LYS 73 Cb 0.00 -2.27 0.16 0.00 -1.46 0.00 0.00 37.83 34.26 1jxs s LYS 73 CO 0.00 0.41 1.39 0.20 0.16 0.00 0.00 175.35 177.51 1jxs s GLY 74 N -3.36 2.34 -0.28 5.54 0.00 -1.26 -4.81 107.32 105.48 1jxs s GLY 74 Ca 0.30 -3.28 -0.26 0.00 0.00 0.00 0.00 44.72 41.48 1jxs s GLY 74 CO 0.19 2.05 1.29 -0.45 0.00 0.00 0.00 173.10 176.19 1jxs s SER 75 N 2.95 -0.18 -0.29 1.64 0.15 -1.08 -4.46 113.70 112.43 1jxs s SER 75 Ca 0.41 0.32 -0.22 0.00 0.70 0.00 0.00 55.95 57.17 1jxs s SER 75 Cb -0.03 0.32 0.14 0.00 -1.71 0.00 0.00 66.02 64.74 1jxs s SER 75 CO -0.01 -0.08 1.07 0.12 1.20 0.00 0.00 173.24 175.54 1jxs s PHE 76 N -0.12 -0.45 -0.39 3.44 5.36 -1.24 -4.78 117.98 119.80 1jxs s PHE 76 Ca 0.06 1.01 -0.07 0.00 -0.96 0.00 0.00 56.93 56.96 1jxs s PHE 76 Cb -0.04 0.36 0.07 0.00 -0.34 0.00 0.00 43.02 43.07 1jxs s PHE 76 CO -0.11 -0.22 0.19 -1.58 -1.46 0.00 0.00 175.22 172.04 1jxs s TRP 77 N 0.59 3.34 0.00 10.12 0.52 -0.55 -2.67 118.94 130.29 1jxs s TRP 77 Ca -0.01 -1.61 0.00 0.00 0.02 0.00 0.00 56.10 54.50 1jxs s TRP 77 Cb -0.04 -2.72 0.00 0.00 -1.15 0.00 0.00 33.47 29.55 1jxs s TRP 77 CO -0.10 -0.82 0.00 0.54 0.02 0.00 0.00 176.95 176.59 1jxs n ARG 78 N 4.83 2.54 -3.94 4.98 1.74 -1.05 -2.74 116.66 123.01 1jxs n ARG 78 Ca -0.10 0.00 -0.27 0.00 -0.77 0.00 0.00 57.85 56.71 1jxs n ARG 78 Cb 0.43 0.00 -0.17 0.00 -1.02 0.00 0.00 32.46 31.70 1jxs n ARG 78 CO 0.00 0.00 0.00 -1.50 -1.52 0.00 0.00 177.63 174.61 1jxs s ILE 79 N 1.15 1.07 1.02 0.55 1.10 -1.08 -0.93 121.20 124.07 1jxs s ILE 79 Ca 0.00 -0.32 -0.17 0.00 -0.51 0.00 0.00 60.65 59.66 1jxs s ILE 79 Cb 0.00 -1.07 0.22 0.00 0.15 0.00 0.00 42.46 41.75 1jxs s ILE 79 CO 0.00 0.37 1.26 -1.81 -2.11 0.00 0.00 174.94 172.65 1jxs s ASP 80 N 1.65 2.61 0.01 4.50 1.11 -1.19 -4.74 116.67 120.62 1jxs s ASP 80 Ca 0.04 0.41 -0.22 0.00 0.18 0.00 0.00 52.55 52.96 1jxs s ASP 80 Cb -0.13 -0.54 -0.18 0.00 1.07 0.00 0.00 42.92 43.14 1jxs s ASP 80 CO -0.08 -3.06 1.22 1.55 1.18 0.00 0.00 175.17 175.99 1jxs h PRO 81 N -1.86 0.29 -1.14 8.23 0.13 -2.01 -2.16 132.00 133.48 1jxs h PRO 81 Ca -0.45 -0.20 -0.43 0.00 -0.87 0.00 0.00 66.00 64.05 1jxs h PRO 81 Cb 1.26 0.03 -0.22 0.00 0.13 0.00 0.00 31.00 32.20 1jxs h PRO 81 CO 0.39 0.81 0.55 0.00 -0.23 0.00 0.00 178.00 179.53 1jxs n ALA 82 N -2.47 5.21 0.08 -0.56 0.00 -1.26 -4.24 120.51 117.27 1jxs n ALA 82 Ca -0.08 -2.29 0.00 0.00 0.00 0.00 0.00 53.44 51.07 1jxs n ALA 82 Cb 0.43 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.44 1jxs n ALA 82 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1jxs n SER 83 N -0.47 0.26 0.00 0.00 7.64 -1.17 -4.76 113.62 115.12 1jxs n SER 83 Ca 0.44 0.25 0.00 0.00 1.01 0.00 0.00 58.87 60.58 1jxs n SER 83 Cb 0.99 0.08 0.00 0.00 -1.01 0.00 0.00 64.21 64.26 1jxs n SER 83 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1jxs n GLU 84 N -3.28 0.00 -0.42 1.43 2.13 -0.82 0.04 120.64 119.73 1jxs n GLU 84 Ca 0.00 0.35 0.32 0.00 0.66 0.00 0.00 57.16 58.49 1jxs n GLU 84 Cb 0.06 -0.91 0.49 0.00 0.27 0.00 0.00 31.44 31.35 1jxs n GLU 84 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 1jxs n SER 85 N -0.77 0.01 0.05 4.31 3.41 -1.26 -0.42 113.62 118.94 1jxs n SER 85 Ca 0.00 0.61 -0.02 0.00 -0.26 0.00 0.00 58.87 59.20 1jxs n SER 85 Cb 0.00 -0.31 -0.01 0.00 -0.26 0.00 0.00 64.21 63.63 1jxs n SER 85 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1jxs h LYS 86 N 0.00 -0.15 -0.39 4.33 1.79 -0.69 -3.24 116.57 118.23 1jxs h LYS 86 Ca 0.57 0.01 0.04 0.00 -2.18 0.00 0.00 60.65 59.09 1jxs h LYS 86 Cb 2.25 0.03 -0.04 0.00 -1.58 0.00 0.00 32.23 32.89 1jxs h LYS 86 CO -0.02 -0.10 0.16 1.37 -1.08 0.00 0.00 179.45 179.78 1jxs h LEU 87 N -0.44 0.20 -1.68 2.94 -0.00 0.61 0.50 115.31 117.43 1jxs h LEU 87 Ca -0.02 0.03 0.15 0.00 -0.00 0.00 0.00 57.88 58.05 1jxs h LEU 87 Cb 0.12 0.01 -0.02 0.00 -0.00 0.00 0.00 40.66 40.76 1jxs h LEU 87 CO 0.03 0.15 0.66 0.16 -0.00 0.00 0.00 178.44 179.43 1jxs h ILE 88 N 0.33 0.22 -0.15 0.15 -2.65 -1.34 0.84 117.51 114.91 1jxs h ILE 88 Ca 0.17 0.00 -0.05 0.00 1.03 0.00 0.00 64.86 66.02 1jxs h ILE 88 Cb 0.13 0.46 -0.00 0.00 -2.05 0.00 0.00 36.82 35.36 1jxs h ILE 88 CO -0.16 0.00 -0.10 -0.08 0.03 0.00 0.00 178.15 177.85 1jxs h GLU 89 N 0.00 0.32 -0.00 0.16 4.81 -0.92 -1.12 114.58 117.83 1jxs h GLU 89 Ca 0.25 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1jxs h GLU 89 Cb 1.56 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.94 1jxs h GLU 89 CO -0.00 0.67 -0.04 0.94 -0.73 0.00 0.00 179.01 179.85 1jxs n GLN 90 N -4.62 0.93 -0.07 1.92 -0.06 0.26 -3.80 117.38 111.95 1jxs n GLN 90 Ca -0.06 -0.25 -0.06 0.00 -2.00 0.00 0.00 57.00 54.63 1jxs n GLN 90 Cb 0.32 -1.49 -0.02 0.00 -4.06 0.00 0.00 30.24 24.98 1jxs n GLN 90 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1jxs n ALA 91 N -0.82 0.63 -0.26 1.69 0.00 0.52 -4.27 120.51 118.01 1jxs n ALA 91 Ca 0.18 -0.64 0.32 0.00 0.00 0.00 0.00 53.44 53.30 1jxs n ALA 91 Cb 0.23 0.02 0.60 0.00 0.00 0.00 0.00 19.45 20.30 1jxs n ALA 91 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1jxs h PHE 92 N -0.77 0.00 -0.29 0.00 -1.00 -1.38 -3.37 116.94 110.14 1jxs h PHE 92 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1jxs h PHE 92 Cb 0.72 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.28 1jxs h PHE 92 CO -0.31 0.00 0.00 -2.13 -1.61 0.00 0.00 178.31 174.26 1jxs n ARG 93 N -3.54 2.26 -0.18 1.51 0.63 -1.25 -5.11 116.66 110.97 1jxs n ARG 93 Ca 0.24 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.17 1jxs n ARG 93 Cb 1.43 0.00 0.00 0.00 0.45 0.00 0.00 32.46 34.34 1jxs n ARG 93 CO 0.00 0.00 0.00 0.36 -2.51 0.00 0.00 177.63 175.48 1jxs n LYS 94 N 0.00 0.00 -3.70 -0.14 2.85 -1.26 -4.91 118.16 111.00 1jxs n LYS 94 Ca 0.00 0.00 -0.37 0.00 -1.05 0.00 0.00 58.31 56.89 1jxs n LYS 94 Cb 0.00 0.00 -0.10 0.00 -0.65 0.00 0.00 35.03 34.28 1jxs n LYS 94 CO 0.00 0.00 0.00 0.50 -0.05 0.00 0.00 177.40 177.85 1jxs s ARG 95 N 0.68 2.42 -0.34 -1.58 3.52 -1.26 -4.91 118.95 117.49 1jxs s ARG 95 Ca 0.00 -2.23 0.02 0.00 -0.13 0.00 0.00 55.73 53.40 1jxs s ARG 95 Cb 0.00 -3.73 0.19 0.00 -1.56 0.00 0.00 34.95 29.84 1jxs s ARG 95 CO 0.00 -1.15 0.73 0.50 -0.81 0.00 0.00 175.30 174.57 1jxs s ARG 96 N 0.47 0.54 0.80 5.12 3.52 -1.26 -5.11 118.95 123.03 1jxs s ARG 96 Ca 0.13 0.11 -0.12 0.00 -0.13 0.00 0.00 55.73 55.72 1jxs s ARG 96 Cb -0.21 0.14 0.07 0.00 -1.56 0.00 0.00 34.95 33.38 1jxs s ARG 96 CO -0.04 -0.88 1.12 -1.25 -0.81 0.00 0.00 175.30 173.45 1jxs s PRO 97 N 2.37 2.08 0.00 5.12 0.04 -1.26 -5.27 135.00 138.08 1jxs s PRO 97 Ca 0.15 0.40 0.27 0.00 0.04 0.00 0.00 61.00 61.87 1jxs s PRO 97 Cb -0.05 -1.94 0.82 0.00 0.04 0.00 0.00 34.50 33.37 1jxs s PRO 97 CO -0.17 -1.57 1.62 -2.13 0.04 0.00 0.00 177.00 174.79