#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 0.00 -2.38 1.12 -2.24 -1.26 -5.11 114.28 104.41 1jjg n THR 2 Ca 0.00 -1.33 -0.43 0.00 -2.27 0.00 0.00 64.05 60.02 1jjg n THR 2 Cb 0.00 1.42 -0.02 0.00 -2.10 0.00 0.00 70.33 69.62 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 0.47 4.10 -0.68 2.28 0.11 -1.26 -4.15 120.40 121.27 1jjg s VAL 3 Ca 0.28 1.25 -0.16 0.00 -2.93 0.00 0.00 61.98 60.42 1jjg s VAL 3 Cb 0.25 -4.08 0.02 0.00 -1.53 0.00 0.00 36.38 31.04 1jjg s VAL 3 CO -0.17 -0.41 0.63 0.00 -3.33 0.00 0.00 175.10 171.81 1jjg n ILE 4 N 6.14 -3.46 -2.86 7.04 3.06 -1.26 -4.93 119.36 123.09 1jjg n ILE 4 Ca 0.15 0.02 -0.12 0.00 -2.50 0.00 0.00 62.75 60.31 1jjg n ILE 4 Cb 0.46 -3.12 0.02 0.00 0.54 0.00 0.00 39.64 37.54 1jjg n ILE 4 CO 0.00 0.00 0.00 1.17 -2.50 0.00 0.00 176.55 175.22 1jjg n LYS 5 N -1.66 0.74 -1.90 9.51 4.81 -1.26 -5.05 118.16 123.36 1jjg n LYS 5 Ca -0.23 -2.11 -0.42 0.00 -0.87 0.00 0.00 58.31 54.68 1jjg n LYS 5 Cb 0.70 -1.41 -0.01 0.00 0.02 0.00 0.00 35.03 34.32 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 1jjg n PRO 6 N 1.68 2.68 0.00 1.64 -0.04 -1.26 -3.68 135.00 136.02 1jjg n PRO 6 Ca 0.13 -2.67 0.00 0.00 -0.04 0.00 0.00 63.50 60.92 1jjg n PRO 6 Cb 0.60 -3.32 0.00 0.00 -0.04 0.00 0.00 33.50 30.74 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 7.41 0.00 -3.00 3.54 2.88 -1.26 -5.10 113.62 118.09 1jjg n SER 7 Ca 0.50 0.00 -0.07 0.00 -1.33 0.00 0.00 58.87 57.97 1jjg n SER 7 Cb 0.42 0.13 0.01 0.00 -0.75 0.00 0.00 64.21 64.01 1jjg n SER 7 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1jjg n SER 8 N -1.69 -7.23 -4.57 -3.46 7.64 -1.24 -4.85 113.62 98.21 1jjg n SER 8 Ca 0.00 0.73 -0.35 0.00 1.01 0.00 0.00 58.87 60.27 1jjg n SER 8 Cb 0.00 -3.73 0.10 0.00 -1.01 0.00 0.00 64.21 59.58 1jjg n SER 8 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1jjg n ARG 9 N 0.55 0.22 -1.73 1.43 1.74 -1.26 -4.98 116.66 112.64 1jjg n ARG 9 Ca 0.01 0.13 -0.29 0.00 -0.77 0.00 0.00 57.85 56.93 1jjg n ARG 9 Cb 0.33 -2.14 0.10 0.00 -1.02 0.00 0.00 32.46 29.73 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 -3.51 1.75 -0.47 5.56 0.04 -1.26 -5.05 135.00 132.06 1jjg s PRO 10 Ca 0.69 0.26 0.05 0.00 0.04 0.00 0.00 61.00 62.04 1jjg s PRO 10 Cb -0.31 -1.91 0.19 0.00 0.04 0.00 0.00 34.50 32.51 1jjg s PRO 10 CO 0.55 -1.77 0.43 -2.13 0.04 0.00 0.00 177.00 174.12 1jjg n ARG 11 N -3.47 0.73 -2.45 4.56 3.00 -1.26 -5.07 116.66 112.70 1jjg n ARG 11 Ca 0.07 -3.50 -0.41 0.00 -0.00 0.00 0.00 57.85 54.01 1jjg n ARG 11 Cb 0.60 -1.72 -0.03 0.00 0.00 0.00 0.00 32.46 31.31 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 -0.63 3.22 -0.26 -0.14 0.04 -1.26 -4.97 135.00 131.00 1jjg s PRO 12 Ca 0.33 0.16 -0.29 0.00 0.04 0.00 0.00 61.00 61.24 1jjg s PRO 12 Cb 0.06 -4.16 -0.02 0.00 0.04 0.00 0.00 34.50 30.42 1jjg s PRO 12 CO -0.16 -2.07 1.67 0.50 0.04 0.00 0.00 177.00 176.98 1jjg s ARG 13 N 5.67 3.63 -0.71 4.56 3.52 -1.26 -4.91 118.95 129.46 1jjg s ARG 13 Ca 0.45 1.56 0.04 0.00 -0.13 0.00 0.00 55.73 57.66 1jjg s ARG 13 Cb -0.09 -4.09 0.26 0.00 -1.56 0.00 0.00 34.95 29.47 1jjg s ARG 13 CO 0.21 -1.50 0.87 1.63 -0.81 0.00 0.00 175.30 175.70 1jjg n LYS 14 N 7.95 2.87 -4.16 5.12 5.02 -1.26 -5.04 118.16 128.65 1jjg n LYS 14 Ca 0.20 -4.66 -0.10 0.00 -2.02 0.00 0.00 58.31 51.73 1jjg n LYS 14 Cb 0.46 -2.30 -0.10 0.00 -0.02 0.00 0.00 35.03 33.07 1jjg n LYS 14 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1jjg s ASN 15 N -2.39 0.38 0.00 4.39 2.47 -1.26 -5.13 114.94 113.40 1jjg s ASN 15 Ca 0.39 -1.22 0.00 0.00 0.42 0.00 0.00 52.86 52.45 1jjg s ASN 15 Cb 0.14 0.29 0.00 0.00 -1.45 0.00 0.00 41.25 40.22 1jjg s ASN 15 CO 0.01 -0.72 0.00 0.29 -3.72 0.00 0.00 177.10 172.95 1jjg n LYS 16 N -0.12 0.00 -3.76 0.43 4.01 -1.26 -4.97 118.16 112.49 1jjg n LYS 16 Ca -0.05 0.00 -0.24 0.00 -0.51 0.00 0.00 58.31 57.51 1jjg n LYS 16 Cb 0.64 0.00 0.03 0.00 -0.51 0.00 0.00 35.03 35.19 1jjg n LYS 16 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1jjg n ASN 17 N -0.02 -2.71 -4.56 4.39 4.13 -1.26 -4.86 115.26 110.37 1jjg n ASN 17 Ca 0.00 -0.78 -0.41 0.00 1.68 0.00 0.00 54.58 55.06 1jjg n ASN 17 Cb 0.00 -4.09 -0.03 0.00 -1.54 0.00 0.00 39.78 34.12 1jjg n ASN 17 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 1jjg s ILE 18 N -3.52 3.79 -0.34 2.41 -4.36 -1.26 -4.95 121.20 112.97 1jjg s ILE 18 Ca 0.26 0.55 0.03 0.00 -0.26 0.00 0.00 60.65 61.23 1jjg s ILE 18 Cb -0.13 -4.82 0.10 0.00 1.25 0.00 0.00 42.46 38.86 1jjg s ILE 18 CO 0.81 -1.67 0.06 -0.54 0.24 0.00 0.00 174.94 173.85 1jjg s LYS 19 N 5.56 1.34 -0.28 0.37 3.01 -1.26 -5.08 119.74 123.40 1jjg s LYS 19 Ca 0.39 -1.74 -0.17 0.00 -1.01 0.00 0.00 55.97 53.44 1jjg s LYS 19 Cb -0.08 -2.97 -0.03 0.00 -1.01 0.00 0.00 37.83 33.75 1jjg s LYS 19 CO 0.18 -0.95 0.49 0.14 0.51 0.00 0.00 175.35 175.72 1jjg s VAL 20 N 1.01 5.08 -0.39 3.17 -7.23 -1.26 -4.97 120.40 115.81 1jjg s VAL 20 Ca 0.11 0.73 0.01 0.00 -1.81 0.00 0.00 61.98 61.02 1jjg s VAL 20 Cb -0.19 -3.82 0.19 0.00 0.56 0.00 0.00 36.38 33.12 1jjg s VAL 20 CO -0.11 0.05 0.83 0.21 -0.31 0.00 0.00 175.10 175.77 1jjg s ASN 21 N 1.60 -1.00 -0.02 4.85 3.84 -1.26 -5.15 114.94 117.80 1jjg s ASN 21 Ca 0.20 -0.70 0.06 0.00 0.21 0.00 0.00 52.86 52.62 1jjg s ASN 21 Cb -0.16 1.29 -0.01 0.00 -0.55 0.00 0.00 41.25 41.82 1jjg s ASN 21 CO 0.10 -0.09 -0.20 0.42 -2.79 0.00 0.00 177.10 174.54 1jjg s THR 22 N 1.61 1.60 -1.28 -5.21 -4.23 -1.26 -5.04 115.64 101.83 1jjg s THR 22 Ca 0.19 -0.86 -0.06 0.00 -1.18 0.00 0.00 61.69 59.78 1jjg s THR 22 Cb 0.01 -1.33 0.15 0.00 1.34 0.00 0.00 72.50 72.67 1jjg s THR 22 CO -0.09 0.45 2.21 0.00 -0.54 0.00 0.00 174.62 176.65 1jjg n TYR 23 N 2.62 2.66 -3.11 3.99 4.19 -1.26 -4.82 117.16 121.42 1jjg n TYR 23 Ca -0.15 -2.78 -0.04 0.00 3.31 0.00 0.00 57.90 58.24 1jjg n TYR 23 Cb 0.53 -1.77 0.00 0.00 0.49 0.00 0.00 39.34 38.59 1jjg n TYR 23 CO 0.00 0.00 0.00 -2.13 0.91 0.00 0.00 176.86 175.64 1jjg n ARG 24 N 1.93 -1.14 -4.76 2.98 0.63 -1.26 -4.95 116.66 110.09 1jjg n ARG 24 Ca 0.56 1.28 -0.33 0.00 -0.92 0.00 0.00 57.85 58.44 1jjg n ARG 24 Cb 0.27 -2.11 -0.14 0.00 0.45 0.00 0.00 32.46 30.93 1jjg n ARG 24 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 1jjg s THR 25 N -1.22 3.16 -0.12 5.15 2.01 -1.26 -5.11 115.64 118.25 1jjg s THR 25 Ca 0.04 -0.64 -0.10 0.00 0.31 0.00 0.00 61.69 61.30 1jjg s THR 25 Cb -0.01 -2.31 0.04 0.00 0.01 0.00 0.00 72.50 70.23 1jjg s THR 25 CO 0.26 0.54 0.32 -0.94 -0.69 0.00 0.00 174.62 174.11 1jjg s SER 26 N 0.10 -0.35 0.25 3.53 1.04 -1.26 -5.09 113.70 111.93 1jjg s SER 26 Ca -0.05 0.66 0.00 0.00 0.48 0.00 0.00 55.95 57.04 1jjg s SER 26 Cb -0.15 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.61 1jjg s SER 26 CO 0.04 -0.13 0.00 0.00 0.98 0.00 0.00 173.24 174.14 1jjg n ALA 27 N 3.19 -2.36 -3.00 5.32 0.00 -1.26 -4.79 120.51 117.61 1jjg n ALA 27 Ca -0.15 0.32 -0.44 0.00 0.00 0.00 0.00 53.44 53.17 1jjg n ALA 27 Cb 0.57 -1.14 -0.04 0.00 0.00 0.00 0.00 19.45 18.84 1jjg n ALA 27 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 1jjg s MET 28 N -2.68 3.15 0.00 0.00 1.75 -1.26 -4.60 119.30 115.67 1jjg s MET 28 Ca 0.00 -1.23 0.00 0.00 -1.25 0.00 0.00 55.69 53.21 1jjg s MET 28 Cb 0.00 -4.34 0.00 0.00 2.84 0.00 0.00 34.83 33.33 1jjg s MET 28 CO 0.00 -1.67 0.00 -0.25 -0.65 0.00 0.00 175.02 172.45 1jjg n ASP 29 N 6.79 0.00 -3.87 1.11 8.00 -1.26 -5.01 116.55 122.31 1jjg n ASP 29 Ca -0.03 0.00 -0.37 0.00 0.71 0.00 0.00 54.79 55.10 1jjg n ASP 29 Cb 0.44 0.31 -0.03 0.00 -0.02 0.00 0.00 41.12 41.83 1jjg n ASP 29 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1jjg n LEU 30 N -2.01 5.18 -4.02 0.64 4.32 -1.26 -5.01 117.00 114.84 1jjg n LEU 30 Ca 0.00 -5.26 -0.14 0.00 -0.02 0.00 0.00 56.01 50.59 1jjg n LEU 30 Cb 0.00 -1.07 -0.12 0.00 -1.62 0.00 0.00 43.42 40.60 1jjg n LEU 30 CO 0.00 1.76 -0.40 -0.94 -1.22 0.00 0.00 177.39 176.59 1jjg s SER 31 N -1.50 0.73 0.07 -1.43 1.04 -1.26 -4.94 113.70 106.41 1jjg s SER 31 Ca 0.33 -0.38 -0.30 0.00 0.48 0.00 0.00 55.95 56.08 1jjg s SER 31 Cb 0.05 0.00 -0.05 0.00 0.10 0.00 0.00 66.02 66.12 1jjg s SER 31 CO 0.02 -0.11 1.01 -2.16 0.98 0.00 0.00 173.24 172.98 1jjg s PRO 32 N -1.04 4.60 0.00 4.02 0.04 -1.26 -3.97 135.00 137.38 1jjg s PRO 32 Ca -0.06 1.50 0.00 0.00 0.04 0.00 0.00 61.00 62.49 1jjg s PRO 32 Cb -0.07 -3.40 0.00 0.00 0.04 0.00 0.00 34.50 31.07 1jjg s PRO 32 CO 0.00 0.04 0.00 0.41 0.04 0.00 0.00 177.00 177.49 1jjg n GLY 33 N 2.61 1.96 3.59 0.56 0.00 -1.03 -5.05 105.19 107.83 1jjg n GLY 33 Ca 0.05 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jjg s SER 34 N -2.00 4.33 -0.14 1.61 0.01 -1.25 -4.92 113.70 111.33 1jjg s SER 34 Ca 0.00 -0.62 0.00 0.00 1.31 0.00 0.00 55.95 56.65 1jjg s SER 34 Cb 0.00 -0.75 -0.01 0.00 0.21 0.00 0.00 66.02 65.48 1jjg s SER 34 CO 0.00 0.07 -0.15 0.68 0.41 0.00 0.00 173.24 174.25 1jjg s VAL 35 N -1.94 2.80 0.18 3.43 -7.23 -1.26 -1.40 120.40 114.99 1jjg s VAL 35 Ca 0.27 -0.74 -0.04 0.00 -1.81 0.00 0.00 61.98 59.66 1jjg s VAL 35 Cb -0.08 -2.17 -0.03 0.00 0.56 0.00 0.00 36.38 34.66 1jjg s VAL 35 CO 0.17 0.52 0.20 -1.00 -0.31 0.00 0.00 175.10 174.67 1jjg s HIS 36 N 0.61 0.82 -0.09 2.82 3.76 -0.92 -4.96 115.29 117.33 1jjg s HIS 36 Ca -0.08 -1.12 -0.05 0.00 -0.15 0.00 0.00 55.06 53.65 1jjg s HIS 36 Cb -0.16 -0.32 -0.04 0.00 1.11 0.00 0.00 32.58 33.17 1jjg s HIS 36 CO 0.03 -0.68 0.12 -2.00 -0.85 0.00 0.00 174.74 171.36 1jjg s GLU 37 N -4.07 3.34 0.33 1.40 2.12 -1.26 -1.58 118.70 118.98 1jjg s GLU 37 Ca 0.29 -0.23 -0.06 0.00 0.36 0.00 0.00 54.97 55.32 1jjg s GLU 37 Cb 0.05 -3.09 0.01 0.00 0.26 0.00 0.00 34.13 31.36 1jjg s GLU 37 CO 0.07 0.74 0.52 0.20 -0.54 0.00 0.00 175.26 176.24 1jjg s GLY 38 N -1.24 1.16 0.20 -1.50 0.00 -0.62 -4.83 107.32 100.49 1jjg s GLY 38 Ca 0.18 -1.30 -0.01 0.00 0.00 0.00 0.00 44.72 43.58 1jjg s GLY 38 CO 0.07 -0.84 0.40 -0.42 0.00 0.00 0.00 173.10 172.31 1jjg s ILE 39 N -3.13 5.19 0.11 0.90 1.01 -0.87 -1.68 121.20 122.74 1jjg s ILE 39 Ca 0.27 -0.29 -0.00 0.00 0.00 0.00 0.00 60.65 60.63 1jjg s ILE 39 Cb -0.01 -3.72 -0.04 0.00 0.01 0.00 0.00 42.46 38.70 1jjg s ILE 39 CO 0.17 -0.15 0.27 -0.69 0.00 0.00 0.00 174.94 174.54 1jjg s VAL 40 N -1.85 5.32 -0.00 2.92 1.01 -0.35 -1.73 120.40 125.73 1jjg s VAL 40 Ca 0.39 -0.40 -0.11 0.00 0.00 0.00 0.00 61.98 61.86 1jjg s VAL 40 Cb -0.11 -3.67 0.01 0.00 0.00 0.00 0.00 36.38 32.61 1jjg s VAL 40 CO 0.28 0.03 0.22 -0.47 0.00 0.00 0.00 175.10 175.16 1jjg s TYR 41 N -1.63 -0.05 -0.19 5.22 6.14 0.24 -0.21 117.35 126.87 1jjg s TYR 41 Ca 0.36 0.02 -0.05 0.00 0.64 0.00 0.00 57.07 58.05 1jjg s TYR 41 Cb -0.12 0.02 -0.02 0.00 0.42 0.00 0.00 41.96 42.25 1jjg s TYR 41 CO 0.28 -0.34 -0.01 0.12 0.64 0.00 0.00 175.55 176.23 1jjg s PHE 42 N -1.47 3.03 0.00 4.97 2.19 -1.26 -0.40 117.98 125.04 1jjg s PHE 42 Ca -0.13 -0.44 0.00 0.00 0.33 0.00 0.00 56.93 56.68 1jjg s PHE 42 Cb -0.06 -2.05 0.00 0.00 -1.31 0.00 0.00 43.02 39.60 1jjg s PHE 42 CO 0.02 -0.20 0.00 1.63 1.83 0.00 0.00 175.22 178.50 1jjg n LYS 43 N 4.08 0.00 -2.87 10.12 4.76 -1.01 -4.99 118.16 128.25 1jjg n LYS 43 Ca -0.17 0.00 -0.09 0.00 -2.87 0.00 0.00 58.31 55.18 1jjg n LYS 43 Cb 0.52 0.00 0.03 0.00 -1.84 0.00 0.00 35.03 33.74 1jjg n LYS 43 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1jjg n ASP 44 N 0.00 -3.41 -1.91 4.39 -0.08 -1.26 -2.79 116.55 111.49 1jjg n ASP 44 Ca 0.00 -0.22 -0.05 0.00 -1.51 0.00 0.00 54.79 53.01 1jjg n ASP 44 Cb 0.00 -2.34 -0.01 0.00 2.34 0.00 0.00 41.12 41.11 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 45 N -1.10 -0.09 0.00 0.27 0.00 -1.26 -4.79 105.19 98.22 1jjg n GLY 45 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 1jjg n GLY 45 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1jjg n ILE 46 N -2.20 0.00 -3.27 -0.61 -5.35 -1.12 -2.33 119.36 104.48 1jjg n ILE 46 Ca -0.05 0.00 -0.20 0.00 -0.27 0.00 0.00 62.75 62.22 1jjg n ILE 46 Cb 0.38 0.00 0.02 0.00 -1.74 0.00 0.00 39.64 38.30 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 -5.88 2.02 -0.02 4.28 0.40 -0.76 -2.41 117.98 115.60 1jjg s PHE 47 Ca 0.00 -0.62 -0.13 0.00 -0.60 0.00 0.00 56.93 55.58 1jjg s PHE 47 Cb 0.00 -2.19 0.02 0.00 0.51 0.00 0.00 43.02 41.36 1jjg s PHE 47 CO 0.00 -0.67 0.27 0.21 0.70 0.00 0.00 175.22 175.73 1jjg s LYS 48 N -4.42 0.59 -0.17 0.44 2.20 0.47 -1.27 119.74 117.57 1jjg s LYS 48 Ca 0.53 -0.18 0.00 0.00 -0.36 0.00 0.00 55.97 55.97 1jjg s LYS 48 Cb -0.06 0.26 0.04 0.00 -1.51 0.00 0.00 37.83 36.56 1jjg s LYS 48 CO 0.32 -0.15 -0.10 0.08 -0.36 0.00 0.00 175.35 175.14 1jjg s VAL 49 N -1.18 1.43 -0.17 4.02 1.01 -0.70 -0.59 120.40 124.22 1jjg s VAL 49 Ca -0.12 -0.75 -0.11 0.00 0.00 0.00 0.00 61.98 61.00 1jjg s VAL 49 Cb -0.05 -1.48 -0.05 0.00 0.00 0.00 0.00 36.38 34.79 1jjg s VAL 49 CO 0.03 0.26 0.20 -0.60 0.00 0.00 0.00 175.10 174.99 1jjg s ARG 50 N 1.51 4.10 -0.78 2.72 3.52 -0.71 -1.41 118.95 127.91 1jjg s ARG 50 Ca 0.01 -0.07 -0.21 0.00 -0.13 0.00 0.00 55.73 55.34 1jjg s ARG 50 Cb -0.15 -3.38 0.09 0.00 -1.56 0.00 0.00 34.95 29.95 1jjg s ARG 50 CO -0.09 0.36 1.04 -1.17 -0.81 0.00 0.00 175.30 174.63 1jjg s LEU 51 N 0.16 4.65 0.29 -0.88 2.96 -1.00 -2.04 118.68 122.82 1jjg s LEU 51 Ca 0.13 -1.45 -0.29 0.00 -0.22 0.00 0.00 54.13 52.30 1jjg s LEU 51 Cb -0.12 -2.41 -0.10 0.00 0.50 0.00 0.00 46.19 44.06 1jjg s LEU 51 CO 0.01 -1.28 1.28 -0.22 -1.32 0.00 0.00 176.35 174.82 1jjg s LEU 52 N 3.50 4.45 0.00 -0.68 0.20 -1.26 -2.88 118.68 122.01 1jjg s LEU 52 Ca 0.27 2.56 0.00 0.00 0.69 0.00 0.00 54.13 57.65 1jjg s LEU 52 Cb -0.12 -3.64 0.00 0.00 -0.43 0.00 0.00 46.19 42.01 1jjg s LEU 52 CO 0.01 -0.47 0.00 0.61 -0.29 0.00 0.00 176.35 176.21 1jjg n GLY 53 N 1.22 1.92 2.63 7.98 0.00 -1.26 -4.94 105.19 112.75 1jjg n GLY 53 Ca 0.01 -0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.74 1jjg n GLY 53 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1jjg n TYR 54 N 0.00 3.60 -1.34 1.61 4.02 -1.14 -5.04 117.16 118.88 1jjg n TYR 54 Ca 0.00 -3.89 -0.54 0.00 -0.01 0.00 0.00 57.90 53.46 1jjg n TYR 54 Cb 0.00 -0.64 -0.12 0.00 -0.02 0.00 0.00 39.34 38.56 1jjg n TYR 54 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 1jjg n GLU 55 N 0.54 0.12 0.00 -0.72 1.02 -1.26 -2.71 120.64 117.62 1jjg n GLU 55 Ca 0.31 0.03 0.00 0.00 -0.02 0.00 0.00 57.16 57.47 1jjg n GLU 55 Cb 0.39 -1.62 0.00 0.00 -0.02 0.00 0.00 31.44 30.19 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 7.13 1.31 2.52 0.62 0.00 -1.26 -5.11 105.19 110.40 1jjg n GLY 56 Ca 0.56 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.31 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 -1.50 0.48 -0.21 1.61 2.46 -1.10 -4.08 115.29 112.95 1jjg s HIS 57 Ca 0.00 -1.31 -0.05 0.00 0.47 0.00 0.00 55.06 54.18 1jjg s HIS 57 Cb 0.00 -0.84 -0.02 0.00 -0.13 0.00 0.00 32.58 31.59 1jjg s HIS 57 CO 0.00 -0.85 -0.01 -1.21 -2.47 0.00 0.00 174.74 170.20 1jjg s GLU 58 N 1.41 3.54 0.38 2.88 2.02 -0.13 -2.38 118.70 126.42 1jjg s GLU 58 Ca 0.15 -0.56 0.08 0.00 0.02 0.00 0.00 54.97 54.67 1jjg s GLU 58 Cb -0.20 -3.06 -0.06 0.00 0.10 0.00 0.00 34.13 30.91 1jjg s GLU 58 CO -0.10 -0.06 0.07 0.00 0.02 0.00 0.00 175.26 175.19 1jjg s ILE 60 N -2.59 1.81 -0.32 0.00 -4.36 -0.47 -1.72 121.20 113.56 1jjg s ILE 60 Ca 0.37 -0.88 -0.14 0.00 -0.26 0.00 0.00 60.65 59.74 1jjg s ILE 60 Cb 0.03 -1.57 -0.02 0.00 1.25 0.00 0.00 42.46 42.15 1jjg s ILE 60 CO 0.20 0.50 0.31 -0.22 0.24 0.00 0.00 174.94 175.98 1jjg s LEU 61 N 0.36 4.34 -0.02 0.37 2.96 -0.40 -0.27 118.68 126.03 1jjg s LEU 61 Ca -0.16 -0.16 0.03 0.00 -0.22 0.00 0.00 54.13 53.62 1jjg s LEU 61 Cb -0.17 -2.28 0.04 0.00 0.50 0.00 0.00 46.19 44.29 1jjg s LEU 61 CO 0.07 -0.25 0.88 0.18 -1.32 0.00 0.00 176.35 175.91 1jjg n LEU 62 N 5.27 1.31 -3.71 -0.68 4.32 -1.05 -1.83 117.00 120.63 1jjg n LEU 62 Ca -0.10 -1.52 -0.27 0.00 -0.02 0.00 0.00 56.01 54.10 1jjg n LEU 62 Cb 0.50 -0.07 0.05 0.00 -1.62 0.00 0.00 43.42 42.28 1jjg n LEU 62 CO 0.38 0.37 0.15 0.47 -1.22 0.00 0.00 177.39 177.54 1jjg n ASP 63 N -0.46 -5.48 -1.97 -1.43 8.00 -1.25 -0.04 116.55 113.92 1jjg n ASP 63 Ca 0.02 -0.64 -0.17 0.00 0.71 0.00 0.00 54.79 54.72 1jjg n ASP 63 Cb 0.42 -4.35 -0.00 0.00 -0.02 0.00 0.00 41.12 37.17 1jjg n ASP 63 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1jjg n TYR 64 N -4.77 -0.91 0.00 1.24 9.36 -1.25 -4.70 117.16 116.12 1jjg n TYR 64 Ca 0.02 0.07 0.00 0.00 3.32 0.00 0.00 57.90 61.31 1jjg n TYR 64 Cb 0.54 -3.42 0.00 0.00 -0.63 0.00 0.00 39.34 35.84 1jjg n TYR 64 CO 0.00 0.00 0.00 1.28 0.22 0.00 0.00 176.86 178.36 1jjg n LEU 65 N -2.51 2.56 -3.60 2.98 4.77 0.94 -4.91 117.00 117.24 1jjg n LEU 65 Ca -0.18 0.07 -0.26 0.00 -0.03 0.00 0.00 56.01 55.61 1jjg n LEU 65 Cb 0.64 -0.01 0.04 0.00 -2.33 0.00 0.00 43.42 41.76 1jjg n LEU 65 CO 0.25 -0.01 0.11 0.59 -1.33 0.00 0.00 177.39 177.00 1jjg n ASN 66 N -0.52 -5.36 0.00 -1.43 4.13 -1.26 -4.54 115.26 106.28 1jjg n ASN 66 Ca 0.00 -0.57 0.00 0.00 1.68 0.00 0.00 54.58 55.69 1jjg n ASN 66 Cb 0.00 -4.28 0.00 0.00 -1.54 0.00 0.00 39.78 33.96 1jjg n ASN 66 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 1jjg n TYR 67 N -4.65 -0.79 -4.22 3.10 4.01 -1.26 -5.14 117.16 108.21 1jjg n TYR 67 Ca -0.00 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.49 1jjg n TYR 67 Cb 0.55 0.16 -0.08 0.00 -0.31 0.00 0.00 39.34 39.66 1jjg n TYR 67 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1jjg s ARG 68 N -1.73 2.19 0.47 -0.72 1.81 -1.26 -5.15 118.95 114.57 1jjg s ARG 68 Ca 0.00 -1.77 0.07 0.00 -1.72 0.00 0.00 55.73 52.32 1jjg s ARG 68 Cb 0.00 -1.98 0.01 0.00 -0.45 0.00 0.00 34.95 32.53 1jjg s ARG 68 CO 0.00 0.01 0.46 -0.65 -0.68 0.00 0.00 175.30 174.44 1jjg s GLN 69 N -3.82 2.46 0.28 3.54 -0.21 -1.26 -4.92 119.66 115.72 1jjg s GLN 69 Ca 0.38 -1.64 0.06 0.00 0.02 0.00 0.00 55.36 54.18 1jjg s GLN 69 Cb 0.02 -2.38 -0.03 0.00 1.00 0.00 0.00 33.01 31.62 1jjg s GLN 69 CO 0.21 -0.39 0.34 -0.51 -2.12 0.00 0.00 175.29 172.82 1jjg s ASP 70 N -4.26 5.95 0.20 5.90 1.01 -0.98 -5.08 116.67 119.41 1jjg s ASP 70 Ca 0.47 -0.12 -0.23 0.00 0.71 0.00 0.00 52.55 53.38 1jjg s ASP 70 Cb -0.04 -1.51 0.05 0.00 1.01 0.00 0.00 42.92 42.43 1jjg s ASP 70 CO 0.28 -0.18 0.75 0.28 0.21 0.00 0.00 175.17 176.51 1jjg s THR 71 N -2.10 0.00 -0.56 -1.27 -1.32 -1.26 -4.84 115.64 104.29 1jjg s THR 71 Ca 0.37 -0.57 -0.02 0.00 -1.21 0.00 0.00 61.69 60.25 1jjg s THR 71 Cb -0.08 -1.63 0.00 0.00 -1.51 0.00 0.00 72.50 69.28 1jjg s THR 71 CO 0.28 0.00 0.48 -0.11 -2.21 0.00 0.00 174.62 173.07 1jjg n LEU 72 N -0.42 -2.71 -2.62 9.08 0.00 -1.26 -4.95 117.00 114.12 1jjg n LEU 72 Ca -0.08 -0.25 -0.32 0.00 0.00 0.00 0.00 56.01 55.36 1jjg n LEU 72 Cb 0.61 -1.61 0.02 0.00 0.00 0.00 0.00 43.42 42.44 1jjg n LEU 72 CO 0.14 0.24 0.78 0.47 0.00 0.00 0.00 177.39 179.01 1jjg n ASP 73 N -1.00 5.96 0.32 1.96 9.92 -1.26 -4.80 116.55 127.65 1jjg n ASP 73 Ca -0.04 -3.77 -0.17 0.00 -0.53 0.00 0.00 54.79 50.28 1jjg n ASP 73 Cb 0.54 -0.71 -0.09 0.00 -0.64 0.00 0.00 41.12 40.22 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 177.20 177.24 1jjg h ARG 74 N 2.69 -0.76 -0.01 -1.24 1.12 -2.01 -1.31 114.38 112.86 1jjg h ARG 74 Ca 0.42 0.05 -0.25 0.00 -1.11 0.00 0.00 59.98 59.10 1jjg h ARG 74 Cb 0.60 0.17 0.01 0.00 -0.01 0.00 0.00 29.97 30.75 1jjg h ARG 74 CO 1.11 -0.48 -0.98 -0.07 -3.11 0.00 0.00 179.97 176.44 1jjg h LEU 75 N -0.87 0.77 -2.19 3.80 3.38 -2.03 -3.09 115.31 115.09 1jjg h LEU 75 Ca -0.08 -0.60 0.06 0.00 0.09 0.00 0.00 57.88 57.34 1jjg h LEU 75 Cb 0.63 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1jjg h LEU 75 CO 0.13 1.40 0.19 0.11 0.09 0.00 0.00 178.44 180.37 1jjg h LYS 76 N 0.35 0.00 -0.79 1.13 1.79 -1.89 -0.19 116.57 116.97 1jjg h LYS 76 Ca -0.10 0.00 0.02 0.00 -2.18 0.00 0.00 60.65 58.39 1jjg h LYS 76 Cb 1.62 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 32.23 1jjg h LYS 76 CO 0.18 0.00 0.52 1.49 -1.08 0.00 0.00 179.45 180.57 1jjg h GLU 77 N 0.00 0.99 0.00 3.15 4.57 -1.15 -0.70 114.58 121.45 1jjg h GLU 77 Ca 0.09 -0.06 -0.19 0.00 -1.18 0.00 0.00 59.36 58.03 1jjg h GLU 77 Cb 0.48 -0.22 -0.02 0.00 -0.16 0.00 0.00 28.75 28.82 1jjg h GLU 77 CO -0.00 0.65 -0.88 0.00 -1.18 0.00 0.00 179.01 177.60 1jjg h ARG 78 N 1.02 0.02 0.00 1.92 2.47 -1.19 -3.19 114.38 115.43 1jjg h ARG 78 Ca 0.30 -0.03 -0.13 0.00 -1.26 0.00 0.00 59.98 58.87 1jjg h ARG 78 Cb -0.04 0.01 -0.02 0.00 -1.65 0.00 0.00 29.97 28.27 1jjg h ARG 78 CO -0.08 0.89 -0.62 -0.07 0.56 0.00 0.00 179.97 180.65 1jjg h LEU 79 N 0.01 0.00 -9.06 3.04 4.07 -1.11 -3.46 115.31 108.81 1jjg h LEU 79 Ca -0.01 0.00 -0.53 0.00 0.08 0.00 0.00 57.88 57.42 1jjg h LEU 79 Cb 1.55 0.00 0.24 0.00 1.08 0.00 0.00 40.66 43.54 1jjg h LEU 79 CO 0.12 0.62 -2.03 0.52 -1.08 0.00 0.00 178.44 176.58 1jjg n VAL 80 N -3.80 0.00 0.00 1.22 0.31 -0.36 -2.15 118.33 113.55 1jjg n VAL 80 Ca -0.01 -0.34 0.00 0.00 -0.01 0.00 0.00 64.34 63.98 1jjg n VAL 80 Cb 0.61 -0.05 0.00 0.00 -0.91 0.00 0.00 33.84 33.50 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 3.36 2.01 3.20 2.92 0.00 0.71 -4.91 105.19 112.49 1jjg n GLY 81 Ca -0.02 -0.30 -0.38 0.00 0.00 0.00 0.00 46.02 45.33 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 0.03 -3.79 1.61 3.00 -0.91 -2.21 116.66 114.39 1jjg n ARG 82 Ca 0.00 0.01 -0.37 0.00 -0.00 0.00 0.00 57.85 57.50 1jjg n ARG 82 Cb 0.00 -1.06 -0.06 0.00 0.00 0.00 0.00 32.46 31.34 1jjg n ARG 82 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1jjg s VAL 83 N -1.99 5.43 0.23 5.15 0.11 -1.26 -1.21 120.40 126.86 1jjg s VAL 83 Ca 0.53 0.29 -0.05 0.00 -2.93 0.00 0.00 61.98 59.82 1jjg s VAL 83 Cb -0.41 -3.46 -0.02 0.00 -1.53 0.00 0.00 36.38 30.96 1jjg s VAL 83 CO 0.70 0.56 0.30 0.27 -3.33 0.00 0.00 175.10 173.60 1jjg s ILE 84 N -0.65 0.00 -0.27 7.04 -0.00 -0.68 -4.93 121.20 121.72 1jjg s ILE 84 Ca 0.15 -1.74 -0.10 0.00 -0.00 0.00 0.00 60.65 58.96 1jjg s ILE 84 Cb -0.12 -2.39 -0.04 0.00 -0.00 0.00 0.00 42.46 39.90 1jjg s ILE 84 CO 0.04 0.00 0.15 -0.75 -0.00 0.00 0.00 174.94 174.38 1jjg s LYS 85 N -3.99 3.88 0.40 0.37 2.20 -1.26 -1.58 119.74 119.76 1jjg s LYS 85 Ca 0.32 -0.36 0.03 0.00 -0.36 0.00 0.00 55.97 55.61 1jjg s LYS 85 Cb 0.03 -3.55 -0.03 0.00 -1.51 0.00 0.00 37.83 32.77 1jjg s LYS 85 CO 0.12 -0.15 0.09 0.95 -0.36 0.00 0.00 175.35 176.00 1jjg s THR 86 N 1.63 0.84 0.19 3.43 -4.23 -0.61 -4.90 115.64 111.99 1jjg s THR 86 Ca 0.07 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.58 1jjg s THR 86 Cb -0.15 -2.44 -0.04 0.00 1.34 0.00 0.00 72.50 71.21 1jjg s THR 86 CO 0.08 0.00 0.36 -0.13 -0.54 0.00 0.00 174.62 174.39 1jjg s ARG 87 N -3.78 3.49 -0.26 3.99 3.00 -0.86 -2.16 118.95 122.37 1jjg s ARG 87 Ca 0.24 -0.44 -0.13 0.00 0.00 0.00 0.00 55.73 55.40 1jjg s ARG 87 Cb 0.04 -2.88 -0.04 0.00 0.00 0.00 0.00 34.95 32.07 1jjg s ARG 87 CO 0.13 0.43 0.29 0.08 0.00 0.00 0.00 175.30 176.24 1jjg s VAL 88 N -1.84 5.24 0.07 3.52 1.01 -0.49 -2.37 120.40 125.53 1jjg s VAL 88 Ca 0.37 0.41 -0.13 0.00 0.00 0.00 0.00 61.98 62.63 1jjg s VAL 88 Cb -0.11 -3.62 -0.26 0.00 0.00 0.00 0.00 36.38 32.39 1jjg s VAL 88 CO 0.29 0.22 1.15 0.58 0.00 0.00 0.00 175.10 177.34 1jjg h VAL 89 N 5.30 1.29 0.00 2.92 2.07 -1.53 -2.73 116.25 123.57 1jjg h VAL 89 Ca -0.34 -2.39 0.00 0.00 0.82 0.00 0.00 66.70 64.79 1jjg h VAL 89 Cb 1.17 2.56 0.00 0.00 -1.52 0.00 0.00 31.29 33.50 1jjg h VAL 89 CO 0.62 0.73 0.00 0.54 0.02 0.00 0.00 177.57 179.49 1jjg n ARG 90 N -3.80 0.00 -3.86 1.57 1.74 -1.22 -4.76 116.66 106.33 1jjg n ARG 90 Ca -0.12 0.00 -0.35 0.00 -0.77 0.00 0.00 57.85 56.61 1jjg n ARG 90 Cb 0.94 0.00 -0.09 0.00 -1.02 0.00 0.00 32.46 32.29 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 3.54 0.00 7.54 0.00 -1.26 -2.23 121.76 129.36 1jjg s ALA 91 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 51.96 51.23 1jjg s ALA 91 Cb 0.00 -2.05 0.00 0.00 0.00 0.00 0.00 23.12 21.07 1jjg s ALA 91 CO 0.00 0.16 0.00 -3.47 0.00 0.00 0.00 175.76 172.45 1jjg n ASP 92 N 3.56 1.75 0.00 0.00 2.03 -1.26 -4.80 116.55 117.83 1jjg n ASP 92 Ca -0.16 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.15 1jjg n ASP 92 Cb 0.52 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.92 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjg n GLY 93 N 2.36 3.63 0.18 0.27 0.00 -1.26 -4.99 105.19 105.39 1jjg n GLY 93 Ca 0.00 -0.21 0.13 0.00 0.00 0.00 0.00 46.02 45.94 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 -8.52 0.99 4.07 -1.89 -3.42 115.31 106.54 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 -0.69 -0.31 -1.08 0.00 0.00 178.44 176.36 1jjg s TYR 95 N -3.26 2.99 0.11 1.13 1.51 -1.25 -0.95 117.35 117.63 1jjg s TYR 95 Ca 0.07 -0.72 0.04 0.00 -1.01 0.00 0.00 57.07 55.45 1jjg s TYR 95 Cb 0.08 -2.11 -0.04 0.00 -0.11 0.00 0.00 41.96 39.79 1jjg s TYR 95 CO 0.60 -0.43 -0.10 0.08 -1.11 0.00 0.00 175.55 174.59 1jjg s VAL 96 N 1.33 0.97 0.09 0.71 1.01 -0.50 -4.04 120.40 119.98 1jjg s VAL 96 Ca 0.04 -1.74 -0.02 0.00 0.00 0.00 0.00 61.98 60.27 1jjg s VAL 96 Cb -0.14 -1.47 -0.05 0.00 0.00 0.00 0.00 36.38 34.72 1jjg s VAL 96 CO -0.01 -0.61 0.27 -1.81 0.00 0.00 0.00 175.10 172.95 1jjg s ASP 97 N -2.61 6.41 -0.02 3.32 1.11 -0.94 -1.37 116.67 122.56 1jjg s ASP 97 Ca 0.08 0.39 0.02 0.00 0.18 0.00 0.00 52.55 53.21 1jjg s ASP 97 Cb -0.01 -2.01 0.01 0.00 1.07 0.00 0.00 42.92 41.98 1jjg s ASP 97 CO -0.00 0.13 -0.06 -0.22 1.18 0.00 0.00 175.17 176.19 1jjg s LEU 98 N -2.57 1.67 -0.13 1.23 1.98 0.63 -1.34 118.68 120.16 1jjg s LEU 98 Ca 0.37 -0.13 0.02 0.00 -2.89 0.00 0.00 54.13 51.50 1jjg s LEU 98 Cb -0.13 -0.42 0.01 0.00 0.66 0.00 0.00 46.19 46.32 1jjg s LEU 98 CO 0.27 0.02 -0.20 0.00 -1.89 0.00 0.00 176.35 174.55 1jjg s ARG 99 N 0.37 2.75 -0.12 1.98 1.70 -1.00 -2.54 118.95 122.08 1jjg s ARG 99 Ca -0.05 -0.75 -0.17 0.00 -0.47 0.00 0.00 55.73 54.28 1jjg s ARG 99 Cb -0.09 -2.27 -0.04 0.00 -0.57 0.00 0.00 34.95 31.98 1jjg s ARG 99 CO 0.00 -0.05 0.45 0.50 -1.08 0.00 0.00 175.30 175.11 1jjg s ARG 100 N 0.93 4.32 0.00 3.89 3.52 -1.26 -2.03 118.95 128.32 1jjg s ARG 100 Ca -0.06 0.39 -0.34 0.00 -0.13 0.00 0.00 55.73 55.60 1jjg s ARG 100 Cb -0.15 -3.43 -0.12 0.00 -1.56 0.00 0.00 34.95 29.69 1jjg s ARG 100 CO -0.03 0.18 1.81 0.34 -0.81 0.00 0.00 175.30 176.79 1jjg n PHE 101 N 3.63 2.35 -0.05 5.12 7.35 -1.26 -4.76 117.46 129.85 1jjg n PHE 101 Ca -0.08 0.02 0.00 0.00 -0.76 0.00 0.00 57.45 56.63 1jjg n PHE 101 Cb 0.52 -2.65 0.00 0.00 0.35 0.00 0.00 39.48 37.70 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34