#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 -3.63 1.12 -1.04 -1.26 -5.13 114.28 104.34 1jjg n THR 2 Ca 0.00 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 61.96 1jjg n THR 2 Cb 0.00 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 68.45 1jjg n THR 2 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1jjg s VAL 3 N -2.00 -0.19 -0.01 12.58 0.11 -1.26 -5.03 120.40 124.60 1jjg s VAL 3 Ca 0.00 0.00 0.12 0.00 -2.93 0.00 0.00 61.98 59.17 1jjg s VAL 3 Cb 0.00 -1.00 0.20 0.00 -1.53 0.00 0.00 36.38 34.05 1jjg s VAL 3 CO 0.00 0.00 1.08 2.30 -3.33 0.00 0.00 175.10 175.15 1jjg n ILE 4 N 4.42 0.09 -3.13 7.04 -5.35 -1.26 -4.93 119.36 116.24 1jjg n ILE 4 Ca -0.18 -0.54 -0.21 0.00 -0.27 0.00 0.00 62.75 61.55 1jjg n ILE 4 Cb 0.57 0.68 -0.05 0.00 -1.74 0.00 0.00 39.64 39.09 1jjg n ILE 4 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 1jjg n LYS 5 N 0.15 0.64 0.00 6.28 5.02 -1.26 -5.12 118.16 123.87 1jjg n LYS 5 Ca 0.03 -2.93 0.00 0.00 -2.02 0.00 0.00 58.31 53.39 1jjg n LYS 5 Cb 0.89 -1.33 0.00 0.00 -0.02 0.00 0.00 35.03 34.57 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 1jjg n PRO 6 N 1.71 0.46 -3.62 1.97 -0.04 -1.26 -4.99 135.00 129.22 1jjg n PRO 6 Ca 0.20 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.30 1jjg n PRO 6 Cb 0.54 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.94 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 -1.25 4.28 0.00 3.54 2.88 -1.26 -4.84 113.62 116.97 1jjg n SER 7 Ca 0.00 -3.13 0.00 0.00 -1.33 0.00 0.00 58.87 54.41 1jjg n SER 7 Cb 0.00 -1.07 0.00 0.00 -0.75 0.00 0.00 64.21 62.39 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 2.30 0.00 -3.16 -3.46 7.64 -1.26 -5.07 113.62 110.61 1jjg n SER 8 Ca 0.22 0.00 -0.21 0.00 1.01 0.00 0.00 58.87 59.89 1jjg n SER 8 Cb 0.37 -0.03 0.02 0.00 -1.01 0.00 0.00 64.21 63.56 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 -1.52 -2.14 -1.20 1.43 3.00 -1.26 -4.99 116.66 109.98 1jjg n ARG 9 Ca 0.00 1.78 -0.19 0.00 -0.01 0.00 0.00 57.85 59.43 1jjg n ARG 9 Cb 0.00 -3.81 0.14 0.00 0.00 0.00 0.00 32.46 28.79 1jjg n ARG 9 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1jjg n PRO 10 N -0.12 -1.01 -3.52 5.56 -0.04 -1.26 -5.05 135.00 129.56 1jjg n PRO 10 Ca 0.02 -1.34 -0.27 0.00 -0.04 0.00 0.00 63.50 61.87 1jjg n PRO 10 Cb 0.54 -0.92 -0.10 0.00 -0.04 0.00 0.00 33.50 32.98 1jjg n PRO 10 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1jjg n ARG 11 N -2.94 1.17 0.22 0.54 1.74 -1.26 -4.89 116.66 111.23 1jjg n ARG 11 Ca 0.11 -3.83 0.12 0.00 -0.77 0.00 0.00 57.85 53.47 1jjg n ARG 11 Cb 0.38 -1.87 0.21 0.00 -1.02 0.00 0.00 32.46 30.16 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.00 -1.52 0.00 0.00 177.63 175.11 1jjg h PRO 12 N 5.03 0.00 -5.34 5.56 0.13 -2.05 -3.39 132.00 131.93 1jjg h PRO 12 Ca 0.19 0.00 -0.69 0.00 -0.87 0.00 0.00 66.00 64.62 1jjg h PRO 12 Cb 0.82 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 31.81 1jjg h PRO 12 CO 0.57 0.05 1.56 0.50 -0.23 0.00 0.00 178.00 180.45 1jjg s ARG 13 N -3.24 3.91 -1.12 0.86 6.06 -1.26 -4.86 118.95 119.30 1jjg s ARG 13 Ca 0.06 -2.06 -0.05 0.00 -2.50 0.00 0.00 55.73 51.18 1jjg s ARG 13 Cb 0.06 -5.23 0.09 0.00 0.06 0.00 0.00 34.95 29.92 1jjg s ARG 13 CO 0.66 -1.99 2.52 1.17 -2.50 0.00 0.00 175.30 175.17 1jjg n LYS 14 N 7.14 4.04 -2.68 5.12 4.81 -1.26 -4.44 118.16 130.88 1jjg n LYS 14 Ca 0.38 -3.12 -0.08 0.00 -0.87 0.00 0.00 58.31 54.63 1jjg n LYS 14 Cb 0.46 -2.52 0.04 0.00 0.02 0.00 0.00 35.03 33.03 1jjg n LYS 14 CO 0.00 0.00 0.00 -1.71 1.17 0.00 0.00 177.40 176.86 1jjg n ASN 15 N 1.63 1.22 -4.31 3.14 5.15 -1.26 -5.04 115.26 115.78 1jjg n ASN 15 Ca 0.60 -2.60 -0.46 0.00 -0.60 0.00 0.00 54.58 51.52 1jjg n ASN 15 Cb 0.33 -0.41 -0.05 0.00 -0.53 0.00 0.00 39.78 39.11 1jjg n ASN 15 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1jjg s LYS 16 N -2.96 2.99 0.32 1.20 1.02 -1.26 -4.69 119.74 116.35 1jjg s LYS 16 Ca 0.27 -1.69 0.00 0.00 0.02 0.00 0.00 55.97 54.57 1jjg s LYS 16 Cb 0.44 -4.29 0.00 0.00 -0.52 0.00 0.00 37.83 33.46 1jjg s LYS 16 CO 0.02 -1.32 0.00 -1.71 -0.92 0.00 0.00 175.35 171.42 1jjg n ASN 17 N 5.26 -2.27 -4.68 2.83 2.85 -1.26 -5.14 115.26 112.85 1jjg n ASN 17 Ca -0.14 0.60 -0.23 0.00 -0.11 0.00 0.00 54.58 54.70 1jjg n ASN 17 Cb 0.40 2.24 -0.07 0.00 1.24 0.00 0.00 39.78 43.60 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.51 -2.11 0.00 0.00 177.26 174.64 1jjg s ILE 18 N -2.00 3.38 -0.17 -1.44 2.07 -1.26 -5.13 121.20 116.65 1jjg s ILE 18 Ca 0.00 -1.82 -0.09 0.00 -1.41 0.00 0.00 60.65 57.33 1jjg s ILE 18 Cb 0.00 -2.92 0.06 0.00 0.13 0.00 0.00 42.46 39.73 1jjg s ILE 18 CO 0.00 -0.31 0.40 -0.75 -1.91 0.00 0.00 174.94 172.37 1jjg s LYS 19 N -3.73 0.39 -0.42 3.50 2.20 -1.26 -5.11 119.74 115.31 1jjg s LYS 19 Ca 0.33 0.76 -0.29 0.00 -0.36 0.00 0.00 55.97 56.42 1jjg s LYS 19 Cb -0.05 -0.02 0.01 0.00 -1.51 0.00 0.00 37.83 36.26 1jjg s LYS 19 CO 0.21 -0.15 1.34 0.08 -0.36 0.00 0.00 175.35 176.47 1jjg s VAL 20 N 1.33 3.99 -0.14 4.02 1.01 -1.26 -4.97 120.40 124.39 1jjg s VAL 20 Ca -0.09 1.02 -0.12 0.00 0.00 0.00 0.00 61.98 62.79 1jjg s VAL 20 Cb -0.08 -4.28 0.04 0.00 0.00 0.00 0.00 36.38 32.05 1jjg s VAL 20 CO -0.12 -0.78 0.36 0.20 0.00 0.00 0.00 175.10 174.76 1jjg s ASN 21 N 3.52 -0.38 -0.33 3.32 -0.87 -1.26 -5.09 114.94 113.84 1jjg s ASN 21 Ca 0.58 0.73 -0.27 0.00 -1.57 0.00 0.00 52.86 52.33 1jjg s ASN 21 Cb -0.13 0.73 -0.05 0.00 -0.02 0.00 0.00 41.25 41.78 1jjg s ASN 21 CO 0.31 -0.13 2.23 0.42 -2.57 0.00 0.00 177.10 177.36 1jjg s THR 22 N 0.35 3.06 -0.06 1.60 -4.23 -1.26 -4.93 115.64 110.17 1jjg s THR 22 Ca -0.01 0.06 0.02 0.00 -1.18 0.00 0.00 61.69 60.58 1jjg s THR 22 Cb -0.03 -3.11 0.01 0.00 1.34 0.00 0.00 72.50 70.72 1jjg s THR 22 CO -0.01 -0.08 -0.11 -0.31 -0.54 0.00 0.00 174.62 173.57 1jjg s TYR 23 N 9.42 1.31 -2.64 3.99 2.02 -1.26 -5.01 117.35 125.17 1jjg s TYR 23 Ca 0.97 -0.47 0.24 0.00 -0.37 0.00 0.00 57.07 57.43 1jjg s TYR 23 Cb -0.26 -0.98 0.16 0.00 -0.40 0.00 0.00 41.96 40.47 1jjg s TYR 23 CO 0.32 -0.26 1.22 0.54 -1.57 0.00 0.00 175.55 175.80 1jjg n ARG 24 N 3.86 1.91 -1.40 -0.62 1.74 -1.26 -4.50 116.66 116.40 1jjg n ARG 24 Ca -0.23 -1.57 -0.25 0.00 -0.77 0.00 0.00 57.85 55.03 1jjg n ARG 24 Cb 0.51 -1.47 -0.08 0.00 -1.02 0.00 0.00 32.46 30.41 1jjg n ARG 24 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 1jjg n THR 25 N 0.83 3.53 0.00 0.55 -1.04 -1.26 -4.84 114.28 112.04 1jjg n THR 25 Ca 0.13 -2.70 0.00 0.00 -2.04 0.00 0.00 64.05 59.44 1jjg n THR 25 Cb 0.55 -1.84 0.00 0.00 -1.82 0.00 0.00 70.33 67.22 1jjg n THR 25 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 1jjg n SER 26 N 1.63 0.00 -2.72 8.00 3.41 -1.26 -5.01 113.62 117.66 1jjg n SER 26 Ca 0.51 0.00 -0.18 0.00 -0.26 0.00 0.00 58.87 58.94 1jjg n SER 26 Cb 0.60 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.60 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jjg n ALA 27 N -0.09 -0.93 -0.01 7.33 0.00 -1.26 -4.91 120.51 120.64 1jjg n ALA 27 Ca 0.00 0.29 -0.06 0.00 0.00 0.00 0.00 53.44 53.67 1jjg n ALA 27 Cb 0.00 -4.04 -0.12 0.00 0.00 0.00 0.00 19.45 15.29 1jjg n ALA 27 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38 1jjg n MET 28 N -3.76 0.63 0.00 0.00 1.56 -1.26 -4.91 117.12 109.38 1jjg n MET 28 Ca -0.01 0.26 0.00 0.00 -0.27 0.00 0.00 57.70 57.68 1jjg n MET 28 Cb 0.56 -1.78 0.00 0.00 2.15 0.00 0.00 33.22 34.14 1jjg n MET 28 CO 0.00 0.00 0.00 -3.47 -0.73 0.00 0.00 175.97 171.77 1jjg n ASP 29 N -2.98 0.00 -3.31 6.12 -0.08 -1.26 -5.06 116.55 109.98 1jjg n ASP 29 Ca -0.15 0.00 -0.23 0.00 -1.51 0.00 0.00 54.79 52.90 1jjg n ASP 29 Cb 0.99 0.00 0.19 0.00 2.34 0.00 0.00 41.12 44.64 1jjg n ASP 29 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1jjg n LEU 30 N 0.00 0.00 -3.62 -2.67 7.99 -1.26 -5.08 117.00 112.36 1jjg n LEU 30 Ca 0.00 -0.89 -0.15 0.00 -0.01 0.00 0.00 56.01 54.96 1jjg n LEU 30 Cb 0.00 -0.76 -0.07 0.00 -0.11 0.00 0.00 43.42 42.48 1jjg n LEU 30 CO 0.00 -1.84 0.25 -0.44 -1.51 0.00 0.00 177.39 173.85 1jjg s SER 31 N -3.79 -0.43 0.47 -1.43 0.01 -1.26 -5.00 113.70 102.26 1jjg s SER 31 Ca 0.54 0.36 -0.20 0.00 1.31 0.00 0.00 55.95 57.96 1jjg s SER 31 Cb -0.05 0.44 -0.09 0.00 0.21 0.00 0.00 66.02 66.53 1jjg s SER 31 CO 0.41 -0.57 0.99 -2.16 0.41 0.00 0.00 173.24 172.32 1jjg s PRO 32 N -1.52 4.00 0.00 12.44 0.04 -1.26 -4.39 135.00 144.31 1jjg s PRO 32 Ca -0.11 1.18 0.00 0.00 0.04 0.00 0.00 61.00 62.11 1jjg s PRO 32 Cb -0.02 -2.14 0.00 0.00 0.04 0.00 0.00 34.50 32.38 1jjg s PRO 32 CO 0.05 -0.24 0.00 0.41 0.04 0.00 0.00 177.00 177.26 1jjg n GLY 33 N -0.68 0.54 3.17 0.56 0.00 -1.26 -5.08 105.19 102.44 1jjg n GLY 33 Ca 0.08 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.24 2.81 -0.14 1.61 0.15 -1.26 -4.98 113.70 109.65 1jjg s SER 34 Ca 0.00 -0.51 -0.08 0.00 0.70 0.00 0.00 55.95 56.06 1jjg s SER 34 Cb 0.00 -1.29 -0.04 0.00 -1.71 0.00 0.00 66.02 62.98 1jjg s SER 34 CO 0.00 0.13 0.15 0.68 1.20 0.00 0.00 173.24 175.40 1jjg s VAL 35 N 0.45 5.45 0.19 4.45 -7.23 -1.26 -1.24 120.40 121.20 1jjg s VAL 35 Ca -0.17 0.24 -0.09 0.00 -1.81 0.00 0.00 61.98 60.15 1jjg s VAL 35 Cb -0.17 -3.44 -0.01 0.00 0.56 0.00 0.00 36.38 33.31 1jjg s VAL 35 CO 0.07 0.56 0.31 -1.00 -0.31 0.00 0.00 175.10 174.73 1jjg s HIS 36 N -0.56 0.47 0.10 2.82 3.76 -0.74 -4.96 115.29 116.18 1jjg s HIS 36 Ca 0.13 -0.82 0.02 0.00 -0.15 0.00 0.00 55.06 54.24 1jjg s HIS 36 Cb -0.12 -0.06 -0.04 0.00 1.11 0.00 0.00 32.58 33.48 1jjg s HIS 36 CO 0.03 -0.77 0.21 -1.83 -0.85 0.00 0.00 174.74 171.53 1jjg s GLU 37 N -4.00 3.34 0.27 1.40 4.04 -1.26 -1.99 118.70 120.49 1jjg s GLU 37 Ca 0.21 -0.55 -0.20 0.00 0.04 0.00 0.00 54.97 54.46 1jjg s GLU 37 Cb 0.03 -2.95 0.06 0.00 0.02 0.00 0.00 34.13 31.29 1jjg s GLU 37 CO 0.03 0.57 0.89 0.20 -1.84 0.00 0.00 175.26 175.11 1jjg s GLY 38 N -2.78 0.13 0.06 -3.83 0.00 -0.78 -4.92 107.32 95.20 1jjg s GLY 38 Ca 0.34 -0.42 -0.06 0.00 0.00 0.00 0.00 44.72 44.58 1jjg s GLY 38 CO 0.27 0.70 0.31 -0.42 0.00 0.00 0.00 173.10 173.96 1jjg s ILE 39 N -2.60 5.25 -0.13 0.90 1.01 -0.95 -1.47 121.20 123.20 1jjg s ILE 39 Ca 0.17 0.10 -0.08 0.00 0.00 0.00 0.00 60.65 60.84 1jjg s ILE 39 Cb -0.04 -3.60 -0.04 0.00 0.01 0.00 0.00 42.46 38.79 1jjg s ILE 39 CO 0.07 0.24 0.16 -0.69 0.00 0.00 0.00 174.94 174.73 1jjg s VAL 40 N -1.43 5.45 0.18 2.92 1.01 -0.52 -1.97 120.40 126.05 1jjg s VAL 40 Ca 0.33 0.26 0.10 0.00 0.00 0.00 0.00 61.98 62.66 1jjg s VAL 40 Cb -0.13 -3.44 -0.04 0.00 0.00 0.00 0.00 36.38 32.77 1jjg s VAL 40 CO 0.20 0.57 -0.21 -0.47 0.00 0.00 0.00 175.10 175.19 1jjg s TYR 41 N -0.71 2.06 -0.18 5.22 5.04 0.49 0.51 117.35 129.79 1jjg s TYR 41 Ca 0.14 -0.41 -0.02 0.00 -2.44 0.00 0.00 57.07 54.34 1jjg s TYR 41 Cb -0.12 -1.03 -0.01 0.00 0.35 0.00 0.00 41.96 41.15 1jjg s TYR 41 CO 0.03 0.42 -0.08 -0.59 -1.34 0.00 0.00 175.55 173.99 1jjg s PHE 42 N -1.83 2.91 -0.30 4.97 -0.71 -1.26 -1.10 117.98 120.66 1jjg s PHE 42 Ca 0.18 -0.80 -0.22 0.00 -1.04 0.00 0.00 56.93 55.04 1jjg s PHE 42 Cb -0.07 -1.99 0.20 0.00 -1.21 0.00 0.00 43.02 39.94 1jjg s PHE 42 CO 0.08 -0.39 1.39 0.21 -1.34 0.00 0.00 175.22 175.17 1jjg s LYS 43 N 0.97 0.06 0.00 1.99 2.20 -1.21 -4.94 119.74 118.81 1jjg s LYS 43 Ca -0.01 0.08 0.00 0.00 -0.36 0.00 0.00 55.97 55.68 1jjg s LYS 43 Cb -0.15 0.02 0.00 0.00 -1.51 0.00 0.00 37.83 36.20 1jjg s LYS 43 CO -0.00 -0.01 0.00 -3.47 -0.36 0.00 0.00 175.35 171.51 1jjg n ASP 44 N 2.01 -2.25 0.00 1.43 2.03 -1.26 -3.02 116.55 115.49 1jjg n ASP 44 Ca -0.12 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.19 1jjg n ASP 44 Cb 0.57 -0.87 0.00 0.00 -0.72 0.00 0.00 41.12 40.10 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 -2.13 2.92 0.00 0.27 0.00 -1.26 -4.98 105.19 100.00 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 -0.60 0.00 -4.50 -0.61 -5.35 -1.17 -5.01 119.36 102.12 1jjg n ILE 46 Ca 0.00 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.24 1jjg n ILE 46 Cb 0.00 -0.90 -0.10 0.00 -1.74 0.00 0.00 39.64 36.90 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 1.50 1.99 -0.05 4.28 0.08 -0.92 -3.30 117.98 121.56 1jjg s PHE 47 Ca 0.00 -0.99 -0.00 0.00 0.12 0.00 0.00 56.93 56.06 1jjg s PHE 47 Cb 0.00 -1.34 0.03 0.00 -0.57 0.00 0.00 43.02 41.14 1jjg s PHE 47 CO 0.00 0.01 0.00 0.21 -0.10 0.00 0.00 175.22 175.35 1jjg s LYS 48 N -3.84 0.44 -0.48 0.44 2.20 -0.26 -1.17 119.74 117.07 1jjg s LYS 48 Ca 0.32 0.10 -0.17 0.00 -0.36 0.00 0.00 55.97 55.86 1jjg s LYS 48 Cb 0.07 -0.70 0.06 0.00 -1.51 0.00 0.00 37.83 35.76 1jjg s LYS 48 CO 0.15 -0.20 0.46 0.08 -0.36 0.00 0.00 175.35 175.48 1jjg s VAL 49 N 1.45 5.12 -0.20 4.02 1.01 0.43 -0.38 120.40 131.85 1jjg s VAL 49 Ca -0.03 -0.83 -0.09 0.00 0.00 0.00 0.00 61.98 61.02 1jjg s VAL 49 Cb -0.13 -4.16 -0.05 0.00 0.00 0.00 0.00 36.38 32.04 1jjg s VAL 49 CO -0.03 -0.62 0.11 0.00 0.00 0.00 0.00 175.10 174.56 1jjg s ARG 50 N 1.97 4.09 -1.11 2.72 1.70 -0.83 -1.10 118.95 126.39 1jjg s ARG 50 Ca 0.08 -0.27 -0.19 0.00 -0.47 0.00 0.00 55.73 54.88 1jjg s ARG 50 Cb -0.22 -3.37 0.10 0.00 -0.57 0.00 0.00 34.95 30.89 1jjg s ARG 50 CO 0.09 0.24 1.44 -0.51 -1.08 0.00 0.00 175.30 175.48 1jjg s LEU 51 N 0.51 4.27 0.59 -1.89 2.01 -0.93 -2.25 118.68 121.00 1jjg s LEU 51 Ca 0.06 -2.15 -0.19 0.00 0.01 0.00 0.00 54.13 51.85 1jjg s LEU 51 Cb -0.12 -2.50 -0.03 0.00 0.01 0.00 0.00 46.19 43.55 1jjg s LEU 51 CO -0.00 -1.16 1.27 -0.22 1.01 0.00 0.00 176.35 177.24 1jjg s LEU 52 N 3.55 3.69 0.00 1.79 0.20 -1.26 -3.21 118.68 123.45 1jjg s LEU 52 Ca 0.44 2.54 0.00 0.00 0.69 0.00 0.00 54.13 57.80 1jjg s LEU 52 Cb -0.01 -4.52 0.00 0.00 -0.43 0.00 0.00 46.19 41.23 1jjg s LEU 52 CO -0.03 -1.70 0.00 0.61 -0.29 0.00 0.00 176.35 174.94 1jjg n GLY 53 N 0.69 2.80 0.14 7.98 0.00 -1.26 -4.69 105.19 110.84 1jjg n GLY 53 Ca 0.13 -0.69 0.01 0.00 0.00 0.00 0.00 46.02 45.47 1jjg n GLY 53 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1jjg h TYR 54 N 0.00 0.00 -5.73 1.61 3.20 -1.97 -3.49 116.97 110.59 1jjg h TYR 54 Ca 0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1jjg h TYR 54 Cb 0.00 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.24 1jjg h TYR 54 CO 0.00 0.59 -0.85 0.39 -1.64 0.00 0.00 178.16 176.64 1jjg n GLU 55 N -3.52 -2.29 0.00 1.82 1.02 -1.22 -4.69 120.64 111.75 1jjg n GLU 55 Ca -0.00 1.98 0.00 0.00 -0.02 0.00 0.00 57.16 59.12 1jjg n GLU 55 Cb 0.66 -2.83 0.00 0.00 -0.02 0.00 0.00 31.44 29.25 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 1.65 0.95 3.31 0.62 0.00 -1.26 -5.07 105.19 105.39 1jjg n GLY 56 Ca -0.10 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.45 1jjg n GLY 56 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1jjg s HIS 57 N -0.11 3.61 -0.40 1.61 3.76 -1.26 -4.37 115.29 118.13 1jjg s HIS 57 Ca 0.00 -1.84 -0.13 0.00 -0.15 0.00 0.00 55.06 52.94 1jjg s HIS 57 Cb 0.00 -3.78 0.03 0.00 1.11 0.00 0.00 32.58 29.94 1jjg s HIS 57 CO 0.00 -0.99 0.26 -2.00 -0.85 0.00 0.00 174.74 171.16 1jjg s GLU 58 N 0.55 2.87 0.01 1.40 2.12 -0.94 -2.18 118.70 122.52 1jjg s GLU 58 Ca 0.14 -1.13 0.01 0.00 0.36 0.00 0.00 54.97 54.36 1jjg s GLU 58 Cb -0.16 -3.87 -0.04 0.00 0.26 0.00 0.00 34.13 30.33 1jjg s GLU 58 CO -0.05 -0.78 0.02 0.00 -0.54 0.00 0.00 175.26 173.91 1jjg s ILE 60 N -1.15 5.45 -0.44 0.00 -4.36 -0.62 -0.43 121.20 119.64 1jjg s ILE 60 Ca 0.21 0.24 -0.16 0.00 -0.26 0.00 0.00 60.65 60.69 1jjg s ILE 60 Cb -0.12 -3.45 0.04 0.00 1.25 0.00 0.00 42.46 40.19 1jjg s ILE 60 CO 0.12 0.54 0.40 -0.22 0.24 0.00 0.00 174.94 176.03 1jjg s LEU 61 N -0.46 5.21 0.00 0.37 2.96 -0.32 -0.56 118.68 125.89 1jjg s LEU 61 Ca 0.13 -0.99 0.20 0.00 -0.22 0.00 0.00 54.13 53.24 1jjg s LEU 61 Cb -0.12 -2.25 0.35 0.00 0.50 0.00 0.00 46.19 44.67 1jjg s LEU 61 CO 0.02 -0.60 1.29 0.18 -1.32 0.00 0.00 176.35 175.93 1jjg n LEU 62 N 5.39 3.15 -3.25 -0.68 4.77 -0.95 -2.16 117.00 123.27 1jjg n LEU 62 Ca -0.10 -1.48 -0.23 0.00 -0.03 0.00 0.00 56.01 54.16 1jjg n LEU 62 Cb 0.46 -0.20 0.04 0.00 -2.33 0.00 0.00 43.42 41.39 1jjg n LEU 62 CO 0.46 0.68 0.06 0.47 -1.33 0.00 0.00 177.39 177.72 1jjg n ASP 63 N 1.23 -5.84 -1.40 -1.43 9.92 -1.26 -0.38 116.55 117.39 1jjg n ASP 63 Ca 0.16 -0.39 -0.13 0.00 -0.53 0.00 0.00 54.79 53.90 1jjg n ASP 63 Cb 0.53 -4.69 -0.01 0.00 -0.64 0.00 0.00 41.12 36.31 1jjg n ASP 63 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1jjg n TYR 64 N -4.58 -0.52 0.00 1.24 9.36 -1.26 -4.43 117.16 116.96 1jjg n TYR 64 Ca -0.06 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.16 1jjg n TYR 64 Cb 0.59 -2.76 0.00 0.00 -0.63 0.00 0.00 39.34 36.54 1jjg n TYR 64 CO 0.00 0.00 0.00 -0.11 0.22 0.00 0.00 176.86 176.97 1jjg n LEU 65 N -1.79 0.00 0.00 2.98 7.94 0.49 -4.60 117.00 122.02 1jjg n LEU 65 Ca -0.15 0.89 0.00 0.00 -1.11 0.00 0.00 56.01 55.64 1jjg n LEU 65 Cb 0.59 -0.39 0.00 0.00 0.53 0.00 0.00 43.42 44.15 1jjg n LEU 65 CO 0.18 -0.39 0.00 0.59 -1.11 0.00 0.00 177.39 176.66 1jjg n ASN 66 N -2.36 0.00 -1.07 1.96 3.02 -1.26 -1.78 115.26 113.76 1jjg n ASN 66 Ca 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 54.58 54.52 1jjg n ASN 66 Cb 0.00 0.00 -0.04 0.00 -0.61 0.00 0.00 39.78 39.13 1jjg n ASN 66 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1jjg n TYR 67 N 0.00 0.00 -4.32 3.10 4.01 -1.26 -5.12 117.16 113.56 1jjg n TYR 67 Ca 0.00 -0.44 -0.17 0.00 -0.16 0.00 0.00 57.90 57.13 1jjg n TYR 67 Cb 0.00 0.29 -0.10 0.00 -0.31 0.00 0.00 39.34 39.22 1jjg n TYR 67 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 1jjg s ARG 68 N 0.00 1.28 0.74 -0.72 3.52 -0.74 -5.14 118.95 117.90 1jjg s ARG 68 Ca 0.09 -1.59 -0.11 0.00 -0.13 0.00 0.00 55.73 53.99 1jjg s ARG 68 Cb 0.10 -0.87 0.04 0.00 -1.56 0.00 0.00 34.95 32.66 1jjg s ARG 68 CO -0.05 0.08 1.08 -1.14 -0.81 0.00 0.00 175.30 174.46 1jjg s GLN 69 N -3.73 2.52 0.04 5.12 2.00 -1.26 -4.82 119.66 119.53 1jjg s GLN 69 Ca 0.23 0.88 -0.23 0.00 -2.00 0.00 0.00 55.36 54.24 1jjg s GLN 69 Cb 0.02 -1.95 0.05 0.00 0.80 0.00 0.00 33.01 31.93 1jjg s GLN 69 CO 0.06 -1.37 0.52 0.16 -0.50 0.00 0.00 175.29 174.16 1jjg s ASP 70 N -3.77 -0.44 -0.30 6.67 -4.77 -1.26 -5.04 116.67 107.76 1jjg s ASP 70 Ca 0.59 0.20 -0.03 0.00 -3.30 0.00 0.00 52.55 50.01 1jjg s ASP 70 Cb -0.15 0.49 0.11 0.00 -1.09 0.00 0.00 42.92 42.28 1jjg s ASP 70 CO 0.55 -0.70 0.14 -0.89 0.70 0.00 0.00 175.17 174.97 1jjg s THR 71 N -2.34 -0.04 0.00 2.11 2.01 -1.26 -4.93 115.64 111.19 1jjg s THR 71 Ca -0.06 -0.89 0.01 0.00 0.31 0.00 0.00 61.69 61.05 1jjg s THR 71 Cb -0.01 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.51 1jjg s THR 71 CO -0.01 -0.77 0.89 -0.11 -0.69 0.00 0.00 174.62 173.93 1jjg n LEU 72 N 5.08 -0.72 0.19 4.42 7.94 -1.26 -4.91 117.00 127.73 1jjg n LEU 72 Ca -0.03 -1.76 0.14 0.00 -1.11 0.00 0.00 56.01 53.24 1jjg n LEU 72 Cb 0.41 0.00 0.46 0.00 0.53 0.00 0.00 43.42 44.82 1jjg n LEU 72 CO 0.05 1.36 0.89 0.44 -1.11 0.00 0.00 177.39 179.02 1jjg h ASP 73 N 0.02 0.00 -0.94 1.96 5.19 -1.95 -3.14 116.42 117.56 1jjg h ASP 73 Ca -0.43 0.00 0.21 0.00 -0.62 0.00 0.00 57.03 56.19 1jjg h ASP 73 Cb 1.33 0.00 -0.08 0.00 0.18 0.00 0.00 39.33 40.76 1jjg h ASP 73 CO -0.21 0.00 0.61 -0.09 -3.12 0.00 0.00 179.24 176.43 1jjg h ARG 74 N 0.00 0.46 -0.83 3.56 2.43 -2.01 -0.21 114.38 117.78 1jjg h ARG 74 Ca 0.00 -0.03 0.21 0.00 -0.81 0.00 0.00 59.98 59.35 1jjg h ARG 74 Cb 0.63 -0.10 -0.14 0.00 -0.42 0.00 0.00 29.97 29.94 1jjg h ARG 74 CO 0.00 0.31 0.17 1.25 -1.51 0.00 0.00 179.97 180.18 1jjg h LEU 75 N 0.48 -0.10 -0.24 3.80 7.12 -1.98 -1.39 115.31 123.01 1jjg h LEU 75 Ca 0.51 0.19 0.02 0.00 0.13 0.00 0.00 57.88 58.73 1jjg h LEU 75 Cb 1.16 0.28 -0.04 0.00 -0.53 0.00 0.00 40.66 41.54 1jjg h LEU 75 CO -0.23 -0.15 -0.20 0.50 -0.13 0.00 0.00 178.44 178.23 1jjg h LYS 76 N 0.19 -0.08 -0.26 1.25 3.11 -1.28 0.41 116.57 119.91 1jjg h LYS 76 Ca 0.50 0.01 0.06 0.00 -2.81 0.00 0.00 60.65 58.41 1jjg h LYS 76 Cb 0.96 0.02 -0.01 0.00 -1.00 0.00 0.00 32.23 32.20 1jjg h LYS 76 CO -0.65 -0.05 0.18 0.93 -2.81 0.00 0.00 179.45 177.06 1jjg h GLU 77 N -0.08 0.07 0.29 1.90 4.39 -1.49 -2.11 114.58 117.54 1jjg h GLU 77 Ca 0.04 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.74 1jjg h GLU 77 Cb 0.18 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.79 1jjg h GLU 77 CO -0.27 0.04 -0.37 0.00 -1.16 0.00 0.00 179.01 177.26 1jjg h ARG 78 N 0.07 -0.68 0.00 2.33 2.47 0.82 -3.43 114.38 115.95 1jjg h ARG 78 Ca 0.12 0.05 0.00 0.00 -1.26 0.00 0.00 59.98 58.89 1jjg h ARG 78 Cb 0.40 0.15 0.00 0.00 -1.65 0.00 0.00 29.97 28.87 1jjg h ARG 78 CO -0.01 -0.45 0.00 1.28 0.56 0.00 0.00 179.97 181.35 1jjg n LEU 79 N -5.46 0.00 -4.08 3.04 4.77 -0.62 -5.10 117.00 109.54 1jjg n LEU 79 Ca -0.09 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.53 1jjg n LEU 79 Cb 0.37 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.52 1jjg n LEU 79 CO 0.26 0.00 -1.45 0.55 -1.33 0.00 0.00 177.39 175.42 1jjg n VAL 80 N 0.00 0.00 0.00 4.08 3.14 -0.83 -2.16 118.33 122.55 1jjg n VAL 80 Ca 0.00 -0.23 0.00 0.00 -2.96 0.00 0.00 64.34 61.15 1jjg n VAL 80 Cb 0.00 -0.15 0.00 0.00 -1.06 0.00 0.00 33.84 32.63 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1jjg n GLY 81 N 3.08 1.89 2.54 7.55 0.00 0.18 -4.95 105.19 115.49 1jjg n GLY 81 Ca -0.01 -0.25 -0.31 0.00 0.00 0.00 0.00 46.02 45.45 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 -3.67 1.61 0.00 -0.92 -2.26 116.66 111.42 1jjg n ARG 82 Ca 0.00 0.00 -0.37 0.00 -0.00 0.00 0.00 57.85 57.48 1jjg n ARG 82 Cb 0.00 -0.85 -0.06 0.00 0.00 0.00 0.00 32.46 31.55 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1jjg s VAL 83 N -1.70 5.31 0.28 5.15 1.01 -1.26 -1.43 120.40 127.76 1jjg s VAL 83 Ca 0.33 0.47 0.03 0.00 0.00 0.00 0.00 61.98 62.82 1jjg s VAL 83 Cb -0.11 -3.55 -0.04 0.00 0.00 0.00 0.00 36.38 32.68 1jjg s VAL 83 CO 0.68 0.53 0.20 0.27 0.00 0.00 0.00 175.10 176.78 1jjg s ILE 84 N -0.54 0.08 -0.06 2.22 -5.25 -0.54 -4.92 121.20 112.18 1jjg s ILE 84 Ca 0.17 -2.00 -0.01 0.00 -0.99 0.00 0.00 60.65 57.83 1jjg s ILE 84 Cb -0.13 -2.50 -0.03 0.00 2.95 0.00 0.00 42.46 42.74 1jjg s ILE 84 CO 0.06 0.00 -0.00 -1.59 -1.79 0.00 0.00 174.94 171.62 1jjg s LYS 85 N -3.78 2.91 0.31 0.37 -2.85 -1.26 -1.87 119.74 113.57 1jjg s LYS 85 Ca 0.39 -0.47 -0.09 0.00 -1.00 0.00 0.00 55.97 54.80 1jjg s LYS 85 Cb 0.05 -2.74 0.01 0.00 -2.06 0.00 0.00 37.83 33.08 1jjg s LYS 85 CO 0.20 0.68 0.53 0.95 0.10 0.00 0.00 175.35 177.80 1jjg s THR 86 N -0.93 0.00 0.23 3.79 -4.23 -0.84 -4.74 115.64 108.92 1jjg s THR 86 Ca 0.15 -1.43 0.03 0.00 -1.18 0.00 0.00 61.69 59.26 1jjg s THR 86 Cb -0.11 -2.51 -0.03 0.00 1.34 0.00 0.00 72.50 71.18 1jjg s THR 86 CO 0.04 0.00 0.38 -0.13 -0.54 0.00 0.00 174.62 174.37 1jjg s ARG 87 N -3.30 3.46 -0.41 3.99 1.81 -0.63 -1.78 118.95 122.08 1jjg s ARG 87 Ca 0.25 -0.60 -0.16 0.00 -1.72 0.00 0.00 55.73 53.50 1jjg s ARG 87 Cb -0.01 -2.87 0.02 0.00 -0.45 0.00 0.00 34.95 31.64 1jjg s ARG 87 CO 0.15 0.40 0.37 0.08 -0.68 0.00 0.00 175.30 175.62 1jjg s VAL 88 N -1.96 5.17 0.31 3.52 1.01 -0.37 -2.24 120.40 125.84 1jjg s VAL 88 Ca 0.36 -0.49 0.01 0.00 0.00 0.00 0.00 61.98 61.86 1jjg s VAL 88 Cb -0.10 -3.98 0.18 0.00 0.00 0.00 0.00 36.38 32.47 1jjg s VAL 88 CO 0.30 -0.37 1.87 0.58 0.00 0.00 0.00 175.10 177.49 1jjg h VAL 89 N 5.68 1.21 0.00 2.92 2.07 -1.26 -3.38 116.25 123.49 1jjg h VAL 89 Ca -0.27 -0.71 0.00 0.00 0.82 0.00 0.00 66.70 66.55 1jjg h VAL 89 Cb 1.12 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 31.54 1jjg h VAL 89 CO 0.76 0.27 0.00 0.54 0.02 0.00 0.00 177.57 179.16 1jjg n ARG 90 N -4.31 0.00 -3.19 1.57 1.74 -1.19 -4.91 116.66 106.37 1jjg n ARG 90 Ca 0.04 0.00 -0.41 0.00 -0.77 0.00 0.00 57.85 56.71 1jjg n ARG 90 Cb 0.20 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.56 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 3.53 -0.10 7.54 0.00 -1.26 -2.26 121.76 129.21 1jjg s ALA 91 Ca 0.00 -0.75 -0.11 0.00 0.00 0.00 0.00 51.96 51.10 1jjg s ALA 91 Cb 0.00 -3.02 -0.04 0.00 0.00 0.00 0.00 23.12 20.07 1jjg s ALA 91 CO 0.00 -1.03 -0.21 -0.25 0.00 0.00 0.00 175.76 174.27 1jjg n ASP 92 N 5.75 1.31 0.00 0.00 9.92 -1.24 -5.02 116.55 127.27 1jjg n ASP 92 Ca -0.03 0.22 0.00 0.00 -0.53 0.00 0.00 54.79 54.45 1jjg n ASP 92 Cb 0.49 -0.60 0.00 0.00 -0.64 0.00 0.00 41.12 40.37 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 93 N 1.82 3.21 0.21 0.44 0.00 -1.26 -4.97 105.19 104.63 1jjg n GLY 93 Ca -0.08 -0.26 0.09 0.00 0.00 0.00 0.00 46.02 45.76 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 -8.75 0.99 4.07 -1.93 -3.43 115.31 106.26 1jjg h LEU 94 Ca 0.00 0.00 -0.64 0.00 0.08 0.00 0.00 57.88 57.32 1jjg h LEU 94 Cb 0.00 0.00 -0.23 0.00 1.08 0.00 0.00 40.66 41.51 1jjg h LEU 94 CO 0.00 0.26 -0.70 -0.47 -1.08 0.00 0.00 178.44 176.45 1jjg s TYR 95 N -3.54 2.96 0.14 1.13 5.04 -1.26 -2.22 117.35 119.61 1jjg s TYR 95 Ca 0.01 -0.43 0.05 0.00 -2.44 0.00 0.00 57.07 54.26 1jjg s TYR 95 Cb 0.10 -1.94 -0.04 0.00 0.35 0.00 0.00 41.96 40.42 1jjg s TYR 95 CO 0.65 -0.12 -0.11 0.08 -1.34 0.00 0.00 175.55 174.72 1jjg s VAL 96 N 0.44 1.16 -0.05 3.14 1.01 -0.56 -3.60 120.40 121.94 1jjg s VAL 96 Ca -0.05 -1.94 -0.04 0.00 0.00 0.00 0.00 61.98 59.95 1jjg s VAL 96 Cb -0.15 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.48 1jjg s VAL 96 CO 0.03 -0.66 0.14 -1.81 0.00 0.00 0.00 175.10 172.81 1jjg s ASP 97 N -2.93 6.21 -0.03 3.32 1.11 -0.96 -1.59 116.67 121.80 1jjg s ASP 97 Ca 0.14 0.35 0.03 0.00 0.18 0.00 0.00 52.55 53.25 1jjg s ASP 97 Cb 0.00 -1.94 -0.00 0.00 1.07 0.00 0.00 42.92 42.05 1jjg s ASP 97 CO 0.01 0.33 -0.12 -0.22 1.18 0.00 0.00 175.17 176.34 1jjg s LEU 98 N -1.51 1.89 -0.14 1.23 1.98 0.28 -0.76 118.68 121.64 1jjg s LEU 98 Ca 0.21 -0.24 0.00 0.00 -2.89 0.00 0.00 54.13 51.21 1jjg s LEU 98 Cb -0.12 -0.68 0.02 0.00 0.66 0.00 0.00 46.19 46.07 1jjg s LEU 98 CO 0.12 0.11 -0.11 0.00 -1.89 0.00 0.00 176.35 174.57 1jjg s ARG 99 N 0.01 2.00 0.02 1.98 1.70 -0.95 -2.25 118.95 121.47 1jjg s ARG 99 Ca -0.01 -0.46 -0.30 0.00 -0.47 0.00 0.00 55.73 54.48 1jjg s ARG 99 Cb -0.08 -1.94 -0.04 0.00 -0.57 0.00 0.00 34.95 32.31 1jjg s ARG 99 CO 0.01 -0.26 1.12 0.50 -1.08 0.00 0.00 175.30 175.59 1jjg s ARG 100 N 1.56 4.46 0.51 3.89 3.52 -1.26 -1.60 118.95 130.04 1jjg s ARG 100 Ca 0.05 1.64 0.00 0.00 -0.13 0.00 0.00 55.73 57.28 1jjg s ARG 100 Cb -0.13 -3.41 0.00 0.00 -1.56 0.00 0.00 34.95 29.85 1jjg s ARG 100 CO -0.10 -0.21 0.00 1.19 -0.81 0.00 0.00 175.30 175.37 1jjg n PHE 101 N 4.09 -3.63 0.27 5.12 3.72 -1.26 -4.39 117.46 121.38 1jjg n PHE 101 Ca 0.08 1.94 0.02 0.00 -0.05 0.00 0.00 57.45 59.44 1jjg n PHE 101 Cb 0.48 -3.30 0.13 0.00 -0.94 0.00 0.00 39.48 35.85 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05