#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 0.57 0.15 1.12 -4.23 -1.26 -5.10 115.64 106.89 1jjg s THR 2 Ca 0.00 -1.31 -0.34 0.00 -1.18 0.00 0.00 61.69 58.86 1jjg s THR 2 Cb 0.00 -0.90 -0.15 0.00 1.34 0.00 0.00 72.50 72.79 1jjg s THR 2 CO 0.00 -0.52 1.35 1.33 -0.54 0.00 0.00 174.62 176.24 1jjg n VAL 3 N 1.05 0.41 -3.80 2.29 0.24 -1.26 -4.93 118.33 112.34 1jjg n VAL 3 Ca -0.20 -0.10 -0.29 0.00 -2.04 0.00 0.00 64.34 61.71 1jjg n VAL 3 Cb 0.56 -1.08 -0.13 0.00 -1.47 0.00 0.00 33.84 31.73 1jjg n VAL 3 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1jjg s ILE 4 N 0.29 2.11 0.04 1.34 1.09 -1.26 -5.08 121.20 119.72 1jjg s ILE 4 Ca 0.77 -3.38 0.03 0.00 -1.10 0.00 0.00 60.65 56.98 1jjg s ILE 4 Cb -0.82 -2.43 -0.02 0.00 -1.06 0.00 0.00 42.46 38.13 1jjg s ILE 4 CO 0.47 -0.95 -0.10 -0.54 -0.10 0.00 0.00 174.94 173.72 1jjg s LYS 5 N -0.49 0.68 0.46 2.79 1.02 -1.26 -5.15 119.74 117.79 1jjg s LYS 5 Ca 0.22 -0.71 -0.08 0.00 0.02 0.00 0.00 55.97 55.42 1jjg s LYS 5 Cb -0.14 -0.59 0.11 0.00 -0.52 0.00 0.00 37.83 36.69 1jjg s LYS 5 CO -0.08 0.13 0.60 -0.35 -0.92 0.00 0.00 175.35 174.73 1jjg n PRO 6 N 1.78 -0.75 0.00 -1.68 -0.04 -1.26 -5.00 135.00 128.04 1jjg n PRO 6 Ca -0.20 -0.93 0.00 0.00 -0.04 0.00 0.00 63.50 62.33 1jjg n PRO 6 Cb 0.55 -0.64 0.00 0.00 -0.04 0.00 0.00 33.50 33.37 1jjg n PRO 6 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1jjg n SER 7 N -3.45 0.00 -0.07 3.54 2.88 -1.26 -4.96 113.62 110.29 1jjg n SER 7 Ca 0.08 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.51 1jjg n SER 7 Cb 0.27 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.58 1jjg n SER 7 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1jjg n SER 8 N 0.00 0.57 -2.67 -3.46 3.41 -1.26 -5.05 113.62 105.17 1jjg n SER 8 Ca 0.00 0.12 -0.04 0.00 -0.26 0.00 0.00 58.87 58.69 1jjg n SER 8 Cb 0.00 0.44 0.00 0.00 -0.26 0.00 0.00 64.21 64.40 1jjg n SER 8 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1jjg n ARG 9 N -2.93 -2.68 -2.55 4.33 1.74 -1.26 -4.90 116.66 108.41 1jjg n ARG 9 Ca -0.30 2.29 -0.43 0.00 -0.77 0.00 0.00 57.85 58.64 1jjg n ARG 9 Cb 1.11 -5.16 -0.02 0.00 -1.02 0.00 0.00 32.46 27.37 1jjg n ARG 9 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1jjg s PRO 10 N -1.98 4.02 -1.13 5.56 0.04 -1.26 -4.01 135.00 136.24 1jjg s PRO 10 Ca 0.12 1.16 -0.25 0.00 0.04 0.00 0.00 61.00 62.06 1jjg s PRO 10 Cb -0.03 -3.79 0.02 0.00 0.04 0.00 0.00 34.50 30.74 1jjg s PRO 10 CO 0.71 -0.97 0.72 -2.13 0.04 0.00 0.00 177.00 175.37 1jjg n ARG 11 N 7.02 -0.76 -1.76 4.56 0.63 -1.26 -4.92 116.66 120.17 1jjg n ARG 11 Ca 0.13 0.33 -0.30 0.00 -0.92 0.00 0.00 57.85 57.09 1jjg n ARG 11 Cb 0.47 -3.15 0.05 0.00 0.45 0.00 0.00 32.46 30.27 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 1jjg s PRO 12 N -6.50 2.93 0.46 -0.14 0.04 -1.26 -5.03 135.00 125.50 1jjg s PRO 12 Ca 0.42 0.67 -0.22 0.00 0.04 0.00 0.00 61.00 61.91 1jjg s PRO 12 Cb -0.20 -2.01 -0.08 0.00 0.04 0.00 0.00 34.50 32.25 1jjg s PRO 12 CO 0.92 -1.03 1.06 0.50 0.04 0.00 0.00 177.00 178.49 1jjg s ARG 13 N -5.21 3.89 0.50 4.56 3.52 -1.26 -4.95 118.95 119.99 1jjg s ARG 13 Ca 0.58 1.47 -0.20 0.00 -0.13 0.00 0.00 55.73 57.45 1jjg s ARG 13 Cb -0.12 -2.27 -0.11 0.00 -1.56 0.00 0.00 34.95 30.89 1jjg s ARG 13 CO 0.53 -0.37 0.53 1.63 -0.81 0.00 0.00 175.30 176.81 1jjg n LYS 14 N -0.64 0.56 -4.07 5.12 4.76 -1.26 -4.96 118.16 117.68 1jjg n LYS 14 Ca 0.08 0.21 -0.32 0.00 -2.87 0.00 0.00 58.31 55.41 1jjg n LYS 14 Cb 0.51 -1.62 -0.15 0.00 -1.84 0.00 0.00 35.03 31.93 1jjg n LYS 14 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1jjg s ASN 15 N -1.05 3.93 0.92 4.39 0.01 -1.26 -5.12 114.94 116.76 1jjg s ASN 15 Ca 0.66 -1.12 -0.13 0.00 -0.71 0.00 0.00 52.86 51.56 1jjg s ASN 15 Cb -0.51 -1.48 0.19 0.00 0.41 0.00 0.00 41.25 39.86 1jjg s ASN 15 CO 0.56 -0.13 1.26 -0.75 -1.51 0.00 0.00 177.10 176.53 1jjg s LYS 16 N 1.20 0.79 -0.11 -0.60 2.20 -1.26 -5.03 119.74 116.92 1jjg s LYS 16 Ca -0.04 -0.60 0.12 0.00 -0.36 0.00 0.00 55.97 55.09 1jjg s LYS 16 Cb -0.17 -1.95 0.27 0.00 -1.51 0.00 0.00 37.83 34.47 1jjg s LYS 16 CO -0.08 -2.26 1.18 -1.71 -0.36 0.00 0.00 175.35 172.13 1jjg n ASN 17 N -3.59 -0.26 -1.42 1.43 2.85 -1.26 -4.91 115.26 108.10 1jjg n ASN 17 Ca 0.16 -2.05 -0.11 0.00 -0.11 0.00 0.00 54.58 52.46 1jjg n ASN 17 Cb 0.60 0.13 0.14 0.00 1.24 0.00 0.00 39.78 41.89 1jjg n ASN 17 CO 0.00 0.00 0.00 2.30 -2.11 0.00 0.00 177.26 177.45 1jjg n ILE 18 N -0.31 2.59 -3.10 -1.44 -5.35 -1.26 -4.88 119.36 105.61 1jjg n ILE 18 Ca -0.13 -3.30 0.05 0.00 -0.27 0.00 0.00 62.75 59.11 1jjg n ILE 18 Cb 0.86 -0.62 0.00 0.00 -1.74 0.00 0.00 39.64 38.15 1jjg n ILE 18 CO 0.00 0.00 0.00 -0.75 -1.76 0.00 0.00 176.55 174.04 1jjg s LYS 19 N -3.41 0.08 -0.02 6.28 2.47 -1.26 -5.16 119.74 118.73 1jjg s LYS 19 Ca 0.47 0.06 -0.07 0.00 -1.56 0.00 0.00 55.97 54.87 1jjg s LYS 19 Cb 0.41 0.03 -0.05 0.00 -1.46 0.00 0.00 37.83 36.77 1jjg s LYS 19 CO -0.01 -0.14 0.24 0.54 0.16 0.00 0.00 175.35 176.15 1jjg s VAL 20 N 2.85 5.34 -0.29 4.02 0.11 -1.26 -4.68 120.40 126.49 1jjg s VAL 20 Ca 0.29 0.17 -0.09 0.00 -2.93 0.00 0.00 61.98 59.41 1jjg s VAL 20 Cb 0.00 -3.54 0.01 0.00 -1.53 0.00 0.00 36.38 31.32 1jjg s VAL 20 CO -0.22 0.41 0.23 -3.20 -3.33 0.00 0.00 175.10 169.00 1jjg n ASN 21 N 1.27 -7.40 -0.06 3.54 2.85 -1.26 -4.96 115.26 109.24 1jjg n ASN 21 Ca -0.13 0.80 -0.03 0.00 -0.11 0.00 0.00 54.58 55.11 1jjg n ASN 21 Cb 0.53 -4.11 -0.01 0.00 1.24 0.00 0.00 39.78 37.43 1jjg n ASN 21 CO 0.00 0.00 0.00 0.74 -2.11 0.00 0.00 177.26 175.89 1jjg h THR 22 N 2.79 0.02 -2.30 -0.44 2.02 -2.04 -3.47 112.91 109.49 1jjg h THR 22 Ca -0.07 -1.02 -0.37 0.00 0.77 0.00 0.00 66.41 65.72 1jjg h THR 22 Cb 0.64 0.04 0.20 0.00 -1.74 0.00 0.00 68.15 67.28 1jjg h THR 22 CO 0.12 0.01 -0.66 -1.22 0.37 0.00 0.00 175.52 174.14 1jjg n TYR 23 N -4.68 -2.01 -3.78 3.16 4.01 -1.26 -5.03 117.16 107.57 1jjg n TYR 23 Ca -0.04 -0.05 -0.13 0.00 -0.16 0.00 0.00 57.90 57.52 1jjg n TYR 23 Cb 0.16 -1.48 -0.10 0.00 -0.31 0.00 0.00 39.34 37.61 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 -3.70 0.46 -0.25 -0.72 0.52 -1.26 -5.01 118.95 108.99 1jjg s ARG 24 Ca 0.52 0.14 -0.03 0.00 -0.52 0.00 0.00 55.73 55.84 1jjg s ARG 24 Cb -0.11 0.21 0.00 0.00 0.52 0.00 0.00 34.95 35.58 1jjg s ARG 24 CO 0.54 -0.09 0.08 2.41 0.02 0.00 0.00 175.30 178.26 1jjg n THR 25 N 2.26 -9.19 -2.64 0.02 -1.04 -1.26 -4.96 114.28 97.47 1jjg n THR 25 Ca -0.17 1.38 -0.06 0.00 -2.04 0.00 0.00 64.05 63.16 1jjg n THR 25 Cb 0.57 -5.87 0.04 0.00 -1.82 0.00 0.00 70.33 63.26 1jjg n THR 25 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 1jjg n SER 26 N 0.74 2.37 -4.22 8.00 2.88 -1.26 -5.03 113.62 117.10 1jjg n SER 26 Ca 0.01 -2.46 -0.36 0.00 -1.33 0.00 0.00 58.87 54.73 1jjg n SER 26 Cb 0.19 -0.45 -0.13 0.00 -0.75 0.00 0.00 64.21 63.07 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jjg s ALA 27 N -3.74 2.92 -0.12 -1.46 0.00 -1.26 -5.07 121.76 113.03 1jjg s ALA 27 Ca 0.33 -1.76 -0.30 0.00 0.00 0.00 0.00 51.96 50.24 1jjg s ALA 27 Cb 0.35 -2.10 -0.02 0.00 0.00 0.00 0.00 23.12 21.35 1jjg s ALA 27 CO -0.02 -1.30 1.20 -1.64 0.00 0.00 0.00 175.76 174.00 1jjg s MET 28 N 1.32 4.30 0.00 0.00 -1.94 -1.26 -4.84 119.30 116.88 1jjg s MET 28 Ca -0.04 1.62 0.00 0.00 -1.71 0.00 0.00 55.69 55.57 1jjg s MET 28 Cb -0.20 -3.65 0.00 0.00 2.01 0.00 0.00 34.83 32.99 1jjg s MET 28 CO 0.01 -0.57 0.22 -0.25 -0.01 0.00 0.00 175.02 174.43 1jjg n ASP 29 N 5.89 0.45 -2.56 3.03 9.92 -1.26 -5.09 116.55 126.92 1jjg n ASP 29 Ca 0.12 -0.98 -0.05 0.00 -0.53 0.00 0.00 54.79 53.36 1jjg n ASP 29 Cb 0.46 0.01 -0.04 0.00 -0.64 0.00 0.00 41.12 40.91 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.11 0.13 0.00 0.00 177.20 177.22 1jjg n LEU 30 N -0.01 -6.21 -4.87 0.64 -0.00 -1.26 -4.81 117.00 100.47 1jjg n LEU 30 Ca 0.00 2.42 -0.31 0.00 -0.00 0.00 0.00 56.01 58.13 1jjg n LEU 30 Cb 0.13 -3.26 -0.05 0.00 -0.00 0.00 0.00 43.42 40.24 1jjg n LEU 30 CO 0.00 -3.84 -0.19 -0.44 -0.00 0.00 0.00 177.39 172.92 1jjg s SER 31 N -0.64 6.07 0.93 1.96 0.01 -1.26 -4.57 113.70 116.20 1jjg s SER 31 Ca -0.23 0.17 -0.15 0.00 1.31 0.00 0.00 55.95 57.05 1jjg s SER 31 Cb 0.02 -1.79 0.17 0.00 0.21 0.00 0.00 66.02 64.62 1jjg s SER 31 CO 0.62 0.17 1.26 -2.16 0.41 0.00 0.00 173.24 173.54 1jjg s PRO 32 N -2.50 0.95 0.00 12.44 0.04 -1.26 -4.77 135.00 139.90 1jjg s PRO 32 Ca 0.33 -0.20 0.00 0.00 0.04 0.00 0.00 61.00 61.17 1jjg s PRO 32 Cb -0.13 -1.86 0.00 0.00 0.04 0.00 0.00 34.50 32.55 1jjg s PRO 32 CO 0.26 -2.24 0.00 0.41 0.04 0.00 0.00 177.00 175.47 1jjg n GLY 33 N -3.38 1.85 3.19 0.56 0.00 -1.25 -5.07 105.19 101.08 1jjg n GLY 33 Ca 0.12 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.03 1jjg n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jjg s SER 34 N -2.00 1.11 0.42 1.61 1.04 -1.26 -5.03 113.70 109.58 1jjg s SER 34 Ca 0.00 -1.08 0.07 0.00 0.48 0.00 0.00 55.95 55.42 1jjg s SER 34 Cb 0.00 0.12 -0.07 0.00 0.10 0.00 0.00 66.02 66.17 1jjg s SER 34 CO 0.00 -0.52 0.06 0.68 0.98 0.00 0.00 173.24 174.44 1jjg s VAL 35 N -3.67 2.05 0.01 5.02 -7.23 -1.26 -1.82 120.40 113.50 1jjg s VAL 35 Ca 0.17 -1.91 -0.29 0.00 -1.81 0.00 0.00 61.98 58.13 1jjg s VAL 35 Cb 0.06 -2.96 0.11 0.00 0.56 0.00 0.00 36.38 34.14 1jjg s VAL 35 CO -0.01 0.00 1.16 -1.00 -0.31 0.00 0.00 175.10 174.94 1jjg s HIS 36 N -2.69 -0.09 0.03 2.82 3.76 -0.28 -4.93 115.29 113.90 1jjg s HIS 36 Ca 0.35 -0.06 -0.03 0.00 -0.15 0.00 0.00 55.06 55.18 1jjg s HIS 36 Cb 0.08 0.57 -0.04 0.00 1.11 0.00 0.00 32.58 34.29 1jjg s HIS 36 CO 0.19 -0.43 0.22 -1.21 -0.85 0.00 0.00 174.74 172.65 1jjg s GLU 37 N -2.70 3.48 0.34 1.40 2.02 -1.26 -1.49 118.70 120.49 1jjg s GLU 37 Ca 0.12 -0.29 -0.16 0.00 0.02 0.00 0.00 54.97 54.66 1jjg s GLU 37 Cb 0.02 -3.06 0.04 0.00 0.10 0.00 0.00 34.13 31.23 1jjg s GLU 37 CO -0.03 0.63 0.73 0.20 0.02 0.00 0.00 175.26 176.82 1jjg s GLY 38 N -2.10 0.32 0.12 -1.39 0.00 -0.76 -4.95 107.32 98.55 1jjg s GLY 38 Ca 0.31 -0.68 -0.01 0.00 0.00 0.00 0.00 44.72 44.34 1jjg s GLY 38 CO 0.21 -0.31 0.30 -0.42 0.00 0.00 0.00 173.10 172.89 1jjg s ILE 39 N -2.94 5.28 0.01 0.90 1.01 -0.77 -1.69 121.20 123.01 1jjg s ILE 39 Ca 0.15 -0.28 -0.02 0.00 0.00 0.00 0.00 60.65 60.50 1jjg s ILE 39 Cb -0.05 -3.66 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 1jjg s ILE 39 CO 0.11 0.03 0.20 -0.69 0.00 0.00 0.00 174.94 174.59 1jjg s VAL 40 N -1.64 5.41 0.26 2.92 1.01 -0.44 -1.75 120.40 126.17 1jjg s VAL 40 Ca 0.37 -0.19 -0.08 0.00 0.00 0.00 0.00 61.98 62.08 1jjg s VAL 40 Cb -0.12 -3.57 -0.01 0.00 0.00 0.00 0.00 36.38 32.68 1jjg s VAL 40 CO 0.27 0.27 0.41 -0.47 0.00 0.00 0.00 175.10 175.58 1jjg s TYR 41 N -1.38 0.70 -0.06 5.22 5.04 0.58 0.40 117.35 127.86 1jjg s TYR 41 Ca 0.30 -1.00 0.06 0.00 -2.44 0.00 0.00 57.07 53.98 1jjg s TYR 41 Cb -0.13 -0.02 -0.01 0.00 0.35 0.00 0.00 41.96 42.15 1jjg s TYR 41 CO 0.21 -0.97 -0.25 0.12 -1.34 0.00 0.00 175.55 173.33 1jjg s PHE 42 N -3.78 2.45 0.00 4.97 2.19 -1.26 -1.25 117.98 121.29 1jjg s PHE 42 Ca 0.28 -0.73 0.00 0.00 0.33 0.00 0.00 56.93 56.81 1jjg s PHE 42 Cb 0.01 -1.60 0.00 0.00 -1.31 0.00 0.00 43.02 40.12 1jjg s PHE 42 CO 0.13 -0.22 0.00 1.17 1.83 0.00 0.00 175.22 178.13 1jjg n LYS 43 N 2.96 0.00 -0.99 10.12 4.81 -1.14 -4.92 118.16 129.01 1jjg n LYS 43 Ca -0.17 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.27 1jjg n LYS 43 Cb 0.52 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.57 1jjg n LYS 43 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1jjg n ASP 44 N 0.00 -4.75 0.00 3.14 8.00 -1.26 -1.89 116.55 119.80 1jjg n ASP 44 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1jjg n ASP 44 Cb 0.00 -2.42 0.00 0.00 -0.02 0.00 0.00 41.12 38.68 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 -0.46 2.69 0.00 0.44 0.00 -1.26 -4.95 105.19 101.65 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 -2.00 0.00 -3.99 -0.61 -5.35 -0.79 -5.14 119.36 101.48 1jjg n ILE 46 Ca 0.00 0.00 -0.25 0.00 -0.27 0.00 0.00 62.75 62.23 1jjg n ILE 46 Cb 0.00 0.00 -0.04 0.00 -1.74 0.00 0.00 39.64 37.86 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 2.92 2.20 -0.13 4.28 0.40 -0.88 -2.88 117.98 123.89 1jjg s PHE 47 Ca 0.00 -0.70 -0.06 0.00 -0.60 0.00 0.00 56.93 55.57 1jjg s PHE 47 Cb 0.00 -1.95 0.06 0.00 0.51 0.00 0.00 43.02 41.63 1jjg s PHE 47 CO 0.00 -0.12 0.30 0.15 0.70 0.00 0.00 175.22 176.25 1jjg s LYS 48 N -4.08 0.24 -0.38 0.44 1.02 -0.38 -1.27 119.74 115.32 1jjg s LYS 48 Ca 0.37 0.67 -0.13 0.00 0.02 0.00 0.00 55.97 56.90 1jjg s LYS 48 Cb 0.00 -0.05 0.01 0.00 -0.52 0.00 0.00 37.83 37.27 1jjg s LYS 48 CO 0.21 -0.19 0.25 0.08 -0.92 0.00 0.00 175.35 174.78 1jjg s VAL 49 N 1.63 5.01 -0.18 3.17 1.01 0.51 -0.31 120.40 131.24 1jjg s VAL 49 Ca -0.07 -0.61 -0.11 0.00 0.00 0.00 0.00 61.98 61.19 1jjg s VAL 49 Cb -0.10 -3.73 -0.05 0.00 0.00 0.00 0.00 36.38 32.50 1jjg s VAL 49 CO -0.10 -0.20 0.19 -0.60 0.00 0.00 0.00 175.10 174.40 1jjg s ARG 50 N 1.65 4.17 -0.80 2.72 3.00 -0.72 -0.80 118.95 128.17 1jjg s ARG 50 Ca 0.04 -0.09 -0.18 0.00 -1.00 0.00 0.00 55.73 54.50 1jjg s ARG 50 Cb -0.19 -3.41 0.14 0.00 0.00 0.00 0.00 34.95 31.49 1jjg s ARG 50 CO 0.09 0.31 0.94 -0.51 0.00 0.00 0.00 175.30 176.12 1jjg s LEU 51 N 0.32 5.41 0.41 -0.88 1.43 -0.99 -1.85 118.68 122.53 1jjg s LEU 51 Ca 0.12 -1.92 -0.26 0.00 -1.03 0.00 0.00 54.13 51.04 1jjg s LEU 51 Cb -0.12 -2.34 -0.08 0.00 0.03 0.00 0.00 46.19 43.68 1jjg s LEU 51 CO 0.01 -1.02 1.28 -0.22 0.23 0.00 0.00 176.35 176.63 1jjg s LEU 52 N 2.32 4.19 0.00 1.79 0.20 -1.26 -3.24 118.68 122.68 1jjg s LEU 52 Ca 0.24 2.60 0.00 0.00 0.69 0.00 0.00 54.13 57.66 1jjg s LEU 52 Cb -0.12 -3.94 0.00 0.00 -0.43 0.00 0.00 46.19 41.70 1jjg s LEU 52 CO -0.04 -0.86 0.00 0.61 -0.29 0.00 0.00 176.35 175.78 1jjg n GLY 53 N 0.66 3.13 0.09 7.98 0.00 -1.26 -4.80 105.19 110.99 1jjg n GLY 53 Ca 0.04 -0.98 -0.03 0.00 0.00 0.00 0.00 46.02 45.05 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 0.00 -4.12 1.61 -1.99 -1.96 -3.50 116.97 107.01 1jjg h TYR 54 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1jjg h TYR 54 Cb 0.00 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.73 1jjg h TYR 54 CO 0.00 0.73 -0.91 -1.91 -0.00 0.00 0.00 178.16 176.07 1jjg n GLU 55 N -3.00 -5.26 0.00 4.88 2.13 -1.25 -4.60 120.64 113.54 1jjg n GLU 55 Ca -0.10 3.76 0.00 0.00 0.66 0.00 0.00 57.16 61.48 1jjg n GLU 55 Cb 0.90 -4.05 0.00 0.00 0.27 0.00 0.00 31.44 28.56 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 1.42 2.84 3.56 8.31 0.00 -1.26 -4.96 105.19 115.09 1jjg n GLY 56 Ca 0.00 -0.70 -0.13 0.00 0.00 0.00 0.00 46.02 45.19 1jjg n GLY 56 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1jjg n HIS 57 N 0.00 1.13 -3.50 1.61 8.25 -1.26 -4.72 115.22 116.73 1jjg n HIS 57 Ca 0.00 -0.03 -0.42 0.00 -0.26 0.00 0.00 57.72 57.00 1jjg n HIS 57 Cb 0.00 -2.61 -0.09 0.00 1.12 0.00 0.00 29.99 28.41 1jjg n HIS 57 CO 0.00 0.00 0.00 -2.00 0.64 0.00 0.00 176.34 174.98 1jjg s GLU 58 N 8.89 2.74 0.18 -0.41 2.12 -0.87 -2.34 118.70 129.00 1jjg s GLU 58 Ca 0.92 -1.48 0.02 0.00 0.36 0.00 0.00 54.97 54.79 1jjg s GLU 58 Cb -0.13 -3.95 -0.04 0.00 0.26 0.00 0.00 34.13 30.28 1jjg s GLU 58 CO 0.09 -1.04 0.32 0.00 -0.54 0.00 0.00 175.26 174.10 1jjg s ILE 60 N -1.81 2.30 -0.41 0.00 -4.36 -0.31 -0.36 121.20 116.25 1jjg s ILE 60 Ca 0.36 -0.99 -0.16 0.00 -0.26 0.00 0.00 60.65 59.60 1jjg s ILE 60 Cb -0.11 -1.85 0.02 0.00 1.25 0.00 0.00 42.46 41.77 1jjg s ILE 60 CO 0.29 0.57 0.38 -0.22 0.24 0.00 0.00 174.94 176.20 1jjg s LEU 61 N -0.29 4.93 -0.02 0.37 2.96 -0.40 -0.00 118.68 126.23 1jjg s LEU 61 Ca 0.01 -0.73 0.00 0.00 -0.22 0.00 0.00 54.13 53.19 1jjg s LEU 61 Cb -0.13 -2.30 -0.01 0.00 0.50 0.00 0.00 46.19 44.25 1jjg s LEU 61 CO 0.03 -0.51 -0.01 -0.11 -1.32 0.00 0.00 176.35 174.42 1jjg n LEU 62 N 5.42 2.40 0.32 -0.68 0.00 -1.04 -2.06 117.00 121.35 1jjg n LEU 62 Ca -0.09 -0.01 -0.17 0.00 0.00 0.00 0.00 56.01 55.75 1jjg n LEU 62 Cb 0.47 -0.04 -0.09 0.00 0.00 0.00 0.00 43.42 43.76 1jjg n LEU 62 CO 0.44 0.43 0.61 -0.78 0.00 0.00 0.00 177.39 178.09 1jjg h ASP 63 N 0.00 -0.67 -1.90 1.96 3.58 -1.88 -3.30 116.42 114.22 1jjg h ASP 63 Ca -0.04 -0.01 -0.61 0.00 0.42 0.00 0.00 57.03 56.79 1jjg h ASP 63 Cb 1.07 0.17 -0.41 0.00 1.72 0.00 0.00 39.33 41.88 1jjg h ASP 63 CO -0.00 -0.41 -0.55 -1.22 -2.88 0.00 0.00 179.24 174.17 1jjg n TYR 64 N -5.39 3.66 0.30 0.28 4.02 -1.26 -4.80 117.16 113.96 1jjg n TYR 64 Ca -0.12 -3.45 0.18 0.00 -0.01 0.00 0.00 57.90 54.50 1jjg n TYR 64 Cb 0.34 -0.35 0.91 0.00 -0.02 0.00 0.00 39.34 40.22 1jjg n TYR 64 CO 0.00 0.00 0.00 1.37 -1.01 0.00 0.00 176.86 177.22 1jjg h LEU 65 N 2.83 0.00 0.00 7.72 -0.00 -1.71 -3.45 115.31 120.69 1jjg h LEU 65 Ca 0.25 0.00 0.06 0.00 -0.00 0.00 0.00 57.88 58.18 1jjg h LEU 65 Cb 0.68 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.33 1jjg h LEU 65 CO 0.87 0.04 0.24 -0.46 -0.00 0.00 0.00 178.44 179.13 1jjg n ASN 66 N -3.32 -0.82 -3.64 0.17 0.23 -1.26 -4.60 115.26 102.02 1jjg n ASN 66 Ca -0.02 -1.46 -0.29 0.00 -0.53 0.00 0.00 54.58 52.28 1jjg n ASN 66 Cb 0.18 1.33 -0.15 0.00 -2.08 0.00 0.00 39.78 39.07 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.47 -0.93 0.00 0.00 177.26 175.86 1jjg s TYR 67 N -4.60 1.03 0.00 -2.53 6.14 -1.26 -5.10 117.35 111.02 1jjg s TYR 67 Ca 0.10 -1.31 0.00 0.00 0.64 0.00 0.00 57.07 56.49 1jjg s TYR 67 Cb -0.01 -1.32 0.00 0.00 0.42 0.00 0.00 41.96 41.05 1jjg s TYR 67 CO 0.03 -0.85 0.00 0.54 0.64 0.00 0.00 175.55 175.91 1jjg n ARG 68 N 5.04 0.00 -0.67 4.97 1.74 -1.26 -4.96 116.66 121.52 1jjg n ARG 68 Ca -0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.04 1jjg n ARG 68 Cb 0.42 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.86 1jjg n ARG 68 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jjg n GLN 69 N -0.14 0.00 0.00 5.56 10.64 -1.26 -5.10 117.38 127.08 1jjg n GLN 69 Ca 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1jjg n GLN 69 Cb 0.00 0.00 0.00 0.00 -0.86 0.00 0.00 30.24 29.38 1jjg n GLN 69 CO 0.00 0.00 0.00 -3.47 -1.83 0.00 0.00 177.06 171.76 1jjg n ASP 70 N -0.81 0.00 -3.61 2.61 2.03 -1.26 -5.16 116.55 110.35 1jjg n ASP 70 Ca 0.00 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.29 1jjg n ASP 70 Cb 0.00 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.39 1jjg n ASP 70 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1jjg s THR 71 N 0.00 0.00 -0.27 5.18 -1.32 -1.26 -5.02 115.64 112.96 1jjg s THR 71 Ca 0.00 -0.06 -0.01 0.00 -1.21 0.00 0.00 61.69 60.41 1jjg s THR 71 Cb 0.00 -1.35 0.00 0.00 -1.51 0.00 0.00 72.50 69.64 1jjg s THR 71 CO 0.00 0.00 0.23 -0.11 -2.21 0.00 0.00 174.62 172.53 1jjg n LEU 72 N -0.22 -2.35 0.00 9.08 7.94 -1.26 -4.89 117.00 125.30 1jjg n LEU 72 Ca -0.02 -0.12 0.05 0.00 -1.11 0.00 0.00 56.01 54.81 1jjg n LEU 72 Cb 0.60 -1.03 0.22 0.00 0.53 0.00 0.00 43.42 43.73 1jjg n LEU 72 CO 0.10 0.11 0.64 0.47 -1.11 0.00 0.00 177.39 177.60 1jjg n ASP 73 N -0.26 0.00 -0.29 1.96 8.00 -1.26 -2.52 116.55 122.18 1jjg n ASP 73 Ca -0.02 0.40 -0.03 0.00 0.71 0.00 0.00 54.79 55.84 1jjg n ASP 73 Cb 0.52 -0.44 0.13 0.00 -0.02 0.00 0.00 41.12 41.31 1jjg n ASP 73 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 1jjg h ARG 74 N 0.00 1.17 0.00 -1.24 2.47 -2.02 -1.10 114.38 113.65 1jjg h ARG 74 Ca 0.00 -0.13 -0.05 0.00 -1.26 0.00 0.00 59.98 58.53 1jjg h ARG 74 Cb 0.15 -0.23 -0.01 0.00 -1.65 0.00 0.00 29.97 28.23 1jjg h ARG 74 CO 0.00 0.85 -0.26 1.25 0.56 0.00 0.00 179.97 182.37 1jjg h LEU 75 N 1.18 0.00 -1.47 3.04 5.85 -1.88 -2.45 115.31 119.57 1jjg h LEU 75 Ca 0.30 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.97 1jjg h LEU 75 Cb 0.02 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 1jjg h LEU 75 CO -0.05 0.26 -0.21 0.50 -0.34 0.00 0.00 178.44 178.60 1jjg h LYS 76 N 0.00 0.07 -0.12 1.25 3.64 -1.35 -1.63 116.57 118.43 1jjg h LYS 76 Ca -0.00 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1jjg h LYS 76 Cb 0.58 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.39 1jjg h LYS 76 CO 0.03 0.29 0.07 1.49 -2.27 0.00 0.00 179.45 179.06 1jjg h GLU 77 N 0.07 0.16 -0.02 1.90 4.81 -1.35 -2.03 114.58 118.11 1jjg h GLU 77 Ca 0.01 -0.01 -0.15 0.00 -0.13 0.00 0.00 59.36 59.08 1jjg h GLU 77 Cb 0.42 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.75 1jjg h GLU 77 CO 0.03 0.14 -0.67 0.00 -0.73 0.00 0.00 179.01 177.78 1jjg h ARG 78 N 0.13 0.10 0.00 1.92 2.47 -1.62 -3.21 114.38 114.18 1jjg h ARG 78 Ca 0.04 -0.08 0.01 0.00 -1.26 0.00 0.00 59.98 58.69 1jjg h ARG 78 Cb 0.02 0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.34 1jjg h ARG 78 CO -0.01 0.74 -0.07 1.25 0.56 0.00 0.00 179.97 182.44 1jjg h LEU 79 N 0.07 -0.19 -9.21 3.04 5.85 -0.95 -3.43 115.31 110.49 1jjg h LEU 79 Ca -0.01 0.03 -0.51 0.00 0.84 0.00 0.00 57.88 58.23 1jjg h LEU 79 Cb 1.20 0.08 0.24 0.00 0.37 0.00 0.00 40.66 42.55 1jjg h LEU 79 CO 0.09 -0.10 -1.88 0.52 -0.34 0.00 0.00 178.44 176.74 1jjg n VAL 80 N -5.19 0.00 0.00 1.05 0.31 -0.80 -2.05 118.33 111.66 1jjg n VAL 80 Ca -0.06 -0.25 0.00 0.00 -0.01 0.00 0.00 64.34 64.02 1jjg n VAL 80 Cb 0.11 -0.18 0.00 0.00 -0.91 0.00 0.00 33.84 32.86 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 2.99 1.86 2.84 2.92 0.00 0.16 -4.91 105.19 111.06 1jjg n GLY 81 Ca -0.00 -0.24 -0.34 0.00 0.00 0.00 0.00 46.02 45.43 1jjg n GLY 81 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1jjg n ARG 82 N 0.00 0.00 -3.80 1.61 0.63 -0.87 -2.28 116.66 111.95 1jjg n ARG 82 Ca 0.00 0.00 -0.36 0.00 -0.92 0.00 0.00 57.85 56.57 1jjg n ARG 82 Cb 0.00 -0.95 -0.06 0.00 0.45 0.00 0.00 32.46 31.91 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1jjg s VAL 83 N -1.89 5.39 0.16 5.15 1.01 -1.26 -1.33 120.40 127.62 1jjg s VAL 83 Ca 0.38 0.27 -0.02 0.00 0.00 0.00 0.00 61.98 62.60 1jjg s VAL 83 Cb -0.17 -3.49 -0.03 0.00 0.00 0.00 0.00 36.38 32.68 1jjg s VAL 83 CO 0.78 0.54 0.12 0.27 0.00 0.00 0.00 175.10 176.82 1jjg s ILE 84 N -1.12 0.06 -0.42 2.22 -0.00 -0.68 -4.92 121.20 116.34 1jjg s ILE 84 Ca 0.20 -1.85 -0.12 0.00 -0.00 0.00 0.00 60.65 58.88 1jjg s ILE 84 Cb -0.13 -2.16 0.06 0.00 -0.00 0.00 0.00 42.46 40.23 1jjg s ILE 84 CO 0.09 -0.29 0.28 -0.54 -0.00 0.00 0.00 174.94 174.49 1jjg s LYS 85 N -4.07 2.80 0.47 0.37 1.02 -1.26 -1.83 119.74 117.24 1jjg s LYS 85 Ca 0.27 -1.28 0.04 0.00 0.02 0.00 0.00 55.97 55.03 1jjg s LYS 85 Cb 0.06 -3.88 -0.03 0.00 -0.52 0.00 0.00 37.83 33.46 1jjg s LYS 85 CO 0.05 -0.88 0.07 0.95 -0.92 0.00 0.00 175.35 174.62 1jjg s THR 86 N 1.55 1.62 0.31 2.17 -4.23 -0.55 -4.83 115.64 111.67 1jjg s THR 86 Ca 0.03 -1.90 0.05 0.00 -1.18 0.00 0.00 61.69 58.69 1jjg s THR 86 Cb -0.22 -2.52 -0.02 0.00 1.34 0.00 0.00 72.50 71.08 1jjg s THR 86 CO 0.05 0.00 0.46 -0.13 -0.54 0.00 0.00 174.62 174.46 1jjg s ARG 87 N -3.87 3.25 -0.18 3.99 3.00 -0.53 -1.13 118.95 123.48 1jjg s ARG 87 Ca 0.22 -0.82 -0.13 0.00 0.00 0.00 0.00 55.73 55.00 1jjg s ARG 87 Cb 0.04 -2.81 -0.05 0.00 0.00 0.00 0.00 34.95 32.14 1jjg s ARG 87 CO 0.12 0.16 0.27 0.08 0.00 0.00 0.00 175.30 175.93 1jjg s VAL 88 N -2.15 5.32 0.00 3.52 1.01 -0.75 -2.44 120.40 124.91 1jjg s VAL 88 Ca 0.41 0.48 0.01 0.00 0.00 0.00 0.00 61.98 62.88 1jjg s VAL 88 Cb -0.09 -3.61 -0.26 0.00 0.00 0.00 0.00 36.38 32.42 1jjg s VAL 88 CO 0.31 0.38 0.84 0.58 0.00 0.00 0.00 175.10 177.22 1jjg h VAL 89 N 4.74 1.13 0.00 2.92 2.07 -1.75 -3.34 116.25 122.02 1jjg h VAL 89 Ca -0.40 -2.83 0.00 0.00 0.82 0.00 0.00 66.70 64.28 1jjg h VAL 89 Cb 1.16 2.69 0.00 0.00 -1.52 0.00 0.00 31.29 33.62 1jjg h VAL 89 CO 0.75 0.78 0.00 0.54 0.02 0.00 0.00 177.57 179.66 1jjg n ARG 90 N -3.36 0.00 -3.83 1.57 1.74 -1.25 -4.51 116.66 107.02 1jjg n ARG 90 Ca -0.15 0.00 -0.30 0.00 -0.77 0.00 0.00 57.85 56.63 1jjg n ARG 90 Cb 1.03 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 32.43 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 3.92 0.01 7.54 0.00 -1.26 -2.43 121.76 129.54 1jjg s ALA 91 Ca 0.00 -0.80 0.00 0.00 0.00 0.00 0.00 51.96 51.16 1jjg s ALA 91 Cb 0.00 -1.92 0.00 0.00 0.00 0.00 0.00 23.12 21.20 1jjg s ALA 91 CO 0.00 0.69 0.00 -3.47 0.00 0.00 0.00 175.76 172.98 1jjg n ASP 92 N -0.04 0.05 0.00 0.00 -0.08 -1.20 -4.76 116.55 110.52 1jjg n ASP 92 Ca -0.05 0.02 0.00 0.00 -1.51 0.00 0.00 54.79 53.25 1jjg n ASP 92 Cb 0.52 -0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.98 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 93 N 2.80 -0.26 0.02 0.27 0.00 -1.26 -4.98 105.19 101.78 1jjg n GLY 93 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1jjg n GLY 93 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1jjg n LEU 94 N -1.70 0.00 -4.80 0.99 4.32 -1.26 -4.82 117.00 109.73 1jjg n LEU 94 Ca 0.00 0.00 -0.36 0.00 -0.02 0.00 0.00 56.01 55.63 1jjg n LEU 94 Cb 0.00 0.11 -0.07 0.00 -1.62 0.00 0.00 43.42 41.84 1jjg n LEU 94 CO 0.00 0.11 -0.18 -0.31 -1.22 0.00 0.00 177.39 175.79 1jjg s TYR 95 N -2.42 3.49 0.03 -1.77 2.02 -1.26 -2.06 117.35 115.38 1jjg s TYR 95 Ca -0.04 0.42 -0.00 0.00 -0.37 0.00 0.00 57.07 57.08 1jjg s TYR 95 Cb 0.04 -2.03 -0.02 0.00 -0.40 0.00 0.00 41.96 39.55 1jjg s TYR 95 CO 0.37 0.53 -0.03 0.08 -1.57 0.00 0.00 175.55 174.92 1jjg s VAL 96 N -0.41 0.13 0.19 0.71 1.01 -0.74 -3.25 120.40 118.04 1jjg s VAL 96 Ca 0.12 -1.08 0.01 0.00 0.00 0.00 0.00 61.98 61.03 1jjg s VAL 96 Cb -0.12 -0.49 -0.04 0.00 0.00 0.00 0.00 36.38 35.73 1jjg s VAL 96 CO 0.01 -0.59 0.35 -1.81 0.00 0.00 0.00 175.10 173.06 1jjg s ASP 97 N -1.73 6.35 -0.01 3.32 1.01 -1.02 -1.16 116.67 123.44 1jjg s ASP 97 Ca -0.12 0.26 -0.00 0.00 0.71 0.00 0.00 52.55 53.40 1jjg s ASP 97 Cb -0.07 -1.95 0.00 0.00 1.01 0.00 0.00 42.92 41.92 1jjg s ASP 97 CO -0.03 -0.02 0.02 -0.22 0.21 0.00 0.00 175.17 175.13 1jjg s LEU 98 N -3.40 1.88 -0.08 1.23 1.98 1.00 -2.11 118.68 119.17 1jjg s LEU 98 Ca 0.36 0.03 -0.03 0.00 -2.89 0.00 0.00 54.13 51.60 1jjg s LEU 98 Cb -0.11 0.04 0.04 0.00 0.66 0.00 0.00 46.19 46.83 1jjg s LEU 98 CO 0.29 -0.01 0.17 0.00 -1.89 0.00 0.00 176.35 174.91 1jjg s ARG 99 N 0.09 0.09 0.67 1.98 1.04 -1.02 -2.50 118.95 119.29 1jjg s ARG 99 Ca -0.01 0.49 -0.04 0.00 -1.04 0.00 0.00 55.73 55.13 1jjg s ARG 99 Cb -0.01 -0.20 0.06 0.00 -2.04 0.00 0.00 34.95 32.76 1jjg s ARG 99 CO -0.00 -0.23 0.96 0.50 -0.04 0.00 0.00 175.30 176.49 1jjg s ARG 100 N 1.70 2.22 -0.37 3.89 3.52 -1.26 -1.45 118.95 127.20 1jjg s ARG 100 Ca -0.04 -0.45 -0.02 0.00 -0.13 0.00 0.00 55.73 55.09 1jjg s ARG 100 Cb -0.12 -2.26 0.23 0.00 -1.56 0.00 0.00 34.95 31.25 1jjg s ARG 100 CO -0.06 -1.14 1.08 0.34 -0.81 0.00 0.00 175.30 174.71 1jjg n PHE 101 N -2.78 -1.30 -0.35 5.12 7.35 -1.26 -4.66 117.46 119.57 1jjg n PHE 101 Ca 0.09 -0.87 0.00 0.00 -0.76 0.00 0.00 57.45 55.91 1jjg n PHE 101 Cb 0.60 1.19 0.00 0.00 0.35 0.00 0.00 39.48 41.62 1jjg n PHE 101 CO 0.00 0.00 0.00 1.19 -0.76 0.00 0.00 176.76 177.19