#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 0.15 -2.28 2.03 -2.24 -1.26 -5.13 114.28 105.55 1jjg n THR 2 Ca 0.00 -2.32 0.00 0.00 -2.27 0.00 0.00 64.05 59.46 1jjg n THR 2 Cb 0.00 0.88 0.00 0.00 -2.10 0.00 0.00 70.33 69.11 1jjg n THR 2 CO 0.00 0.00 0.00 1.33 -0.57 0.00 0.00 175.07 175.83 1jjg n VAL 3 N -0.04 0.00 -3.56 2.28 0.24 -1.26 -5.04 118.33 110.95 1jjg n VAL 3 Ca 0.07 0.00 -0.33 0.00 -2.04 0.00 0.00 64.34 62.04 1jjg n VAL 3 Cb 0.76 -1.14 -0.07 0.00 -1.47 0.00 0.00 33.84 31.93 1jjg n VAL 3 CO 0.00 0.00 0.00 -0.38 -2.14 0.00 0.00 176.83 174.31 1jjg n ILE 4 N -0.62 2.90 -1.28 1.34 5.41 -1.26 -5.07 119.36 120.77 1jjg n ILE 4 Ca 0.00 -5.20 -0.37 0.00 1.00 0.00 0.00 62.75 58.19 1jjg n ILE 4 Cb 0.00 -2.24 0.06 0.00 -0.71 0.00 0.00 39.64 36.74 1jjg n ILE 4 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1jjg n LYS 5 N 1.78 0.28 -2.15 0.38 5.02 -1.26 -4.76 118.16 117.45 1jjg n LYS 5 Ca 0.24 0.13 -0.40 0.00 -2.02 0.00 0.00 58.31 56.26 1jjg n LYS 5 Cb 0.37 -1.67 -0.02 0.00 -0.02 0.00 0.00 35.03 33.69 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 -0.19 2.64 -0.66 1.97 -0.04 -1.26 -4.98 135.00 132.49 1jjg n PRO 6 Ca 0.09 -2.83 -0.30 0.00 -0.04 0.00 0.00 63.50 60.42 1jjg n PRO 6 Cb 0.50 -3.44 0.19 0.00 -0.04 0.00 0.00 33.50 30.70 1jjg n PRO 6 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1jjg s SER 7 N 4.52 2.35 -0.23 3.54 1.04 -1.26 -4.89 113.70 118.77 1jjg s SER 7 Ca 0.56 1.98 0.10 0.00 0.48 0.00 0.00 55.95 59.07 1jjg s SER 7 Cb 0.06 -2.49 0.66 0.00 0.10 0.00 0.00 66.02 64.35 1jjg s SER 7 CO 0.06 -3.42 1.58 -0.24 0.98 0.00 0.00 173.24 172.19 1jjg n SER 8 N -4.43 4.67 -0.03 7.02 2.88 -1.26 -4.39 113.62 118.09 1jjg n SER 8 Ca 0.09 -2.88 -0.10 0.00 -1.33 0.00 0.00 58.87 54.65 1jjg n SER 8 Cb 0.53 -0.68 -0.09 0.00 -0.75 0.00 0.00 64.21 63.22 1jjg n SER 8 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1jjg h ARG 9 N 2.82 -0.06 -6.84 -1.46 1.12 -2.00 -3.42 114.38 104.54 1jjg h ARG 9 Ca 0.10 0.00 -0.49 0.00 -1.11 0.00 0.00 59.98 58.49 1jjg h ARG 9 Cb 1.89 0.01 -0.00 0.00 -0.01 0.00 0.00 29.97 31.86 1jjg h ARG 9 CO 0.51 0.54 0.39 -1.25 -3.11 0.00 0.00 179.97 177.04 1jjg s PRO 10 N -2.58 4.61 -0.70 0.20 0.04 -1.26 -4.20 135.00 131.11 1jjg s PRO 10 Ca -0.13 1.52 -0.04 0.00 0.04 0.00 0.00 61.00 62.39 1jjg s PRO 10 Cb -0.01 -2.99 0.01 0.00 0.04 0.00 0.00 34.50 31.55 1jjg s PRO 10 CO 0.49 0.26 0.67 -2.13 0.04 0.00 0.00 177.00 176.33 1jjg n ARG 11 N 0.87 -1.55 -2.66 4.56 0.63 -1.26 -4.94 116.66 112.32 1jjg n ARG 11 Ca 0.01 1.46 -0.39 0.00 -0.92 0.00 0.00 57.85 58.01 1jjg n ARG 11 Cb 0.48 -5.00 -0.05 0.00 0.45 0.00 0.00 32.46 28.34 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 -3.26 4.64 0.32 -0.14 0.04 -1.26 -4.98 135.00 130.37 1jjg s PRO 12 Ca 0.05 1.54 -0.27 0.00 0.04 0.00 0.00 61.00 62.36 1jjg s PRO 12 Cb -0.01 -3.04 -0.13 0.00 0.04 0.00 0.00 34.50 31.35 1jjg s PRO 12 CO 0.78 0.29 0.95 0.54 0.04 0.00 0.00 177.00 179.61 1jjg n ARG 13 N 0.98 1.24 -0.11 4.56 1.74 -1.26 -4.92 116.66 118.89 1jjg n ARG 13 Ca 0.00 0.44 -0.23 0.00 -0.77 0.00 0.00 57.85 57.29 1jjg n ARG 13 Cb 0.47 -1.82 -0.08 0.00 -1.02 0.00 0.00 32.46 30.02 1jjg n ARG 13 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1jjg n LYS 14 N 0.63 0.49 0.00 5.56 4.76 -1.26 -5.02 118.16 123.32 1jjg n LYS 14 Ca 0.10 0.21 0.00 0.00 -2.87 0.00 0.00 58.31 55.75 1jjg n LYS 14 Cb 0.33 -1.33 0.00 0.00 -1.84 0.00 0.00 35.03 32.19 1jjg n LYS 14 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1jjg n ASN 15 N -4.10 0.00 0.00 4.39 5.15 -1.26 -5.10 115.26 114.34 1jjg n ASN 15 Ca -0.41 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.57 1jjg n ASN 15 Cb 0.77 0.06 0.00 0.00 -0.53 0.00 0.00 39.78 40.08 1jjg n ASN 15 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1jjg n LYS 16 N -1.33 0.00 0.00 1.20 5.02 -1.26 -5.13 118.16 116.66 1jjg n LYS 16 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1jjg n LYS 16 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1jjg n LYS 16 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1jjg n ASN 17 N 0.00 -0.02 -4.07 4.39 2.85 -1.26 -5.10 115.26 112.04 1jjg n ASN 17 Ca 0.00 0.01 -0.28 0.00 -0.11 0.00 0.00 54.58 54.20 1jjg n ASN 17 Cb 0.00 0.30 -0.17 0.00 1.24 0.00 0.00 39.78 41.16 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 -1.01 1.47 0.12 -1.44 2.07 -1.26 -5.05 121.20 116.10 1jjg s ILE 18 Ca 0.00 -0.65 0.06 0.00 -1.41 0.00 0.00 60.65 58.65 1jjg s ILE 18 Cb 0.00 -1.33 -0.04 0.00 0.13 0.00 0.00 42.46 41.22 1jjg s ILE 18 CO 0.00 0.43 -0.05 -0.54 -1.91 0.00 0.00 174.94 172.88 1jjg s LYS 19 N 0.77 2.32 0.00 3.50 1.02 -1.26 -5.01 119.74 121.08 1jjg s LYS 19 Ca -0.11 -0.99 0.00 0.00 0.02 0.00 0.00 55.97 54.88 1jjg s LYS 19 Cb -0.16 -2.39 0.00 0.00 -0.52 0.00 0.00 37.83 34.77 1jjg s LYS 19 CO 0.02 0.50 0.74 1.33 -0.92 0.00 0.00 175.35 177.02 1jjg n VAL 20 N 0.45 0.00 -3.73 3.17 0.24 -1.26 -5.10 118.33 112.10 1jjg n VAL 20 Ca -0.12 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.18 1jjg n VAL 20 Cb 0.53 0.66 0.00 0.00 -1.47 0.00 0.00 33.84 33.56 1jjg n VAL 20 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1jjg n ASN 21 N 0.00 1.88 -4.93 -1.34 5.15 -1.26 -5.16 115.26 109.60 1jjg n ASN 21 Ca 0.00 -0.73 -0.25 0.00 -0.60 0.00 0.00 54.58 53.01 1jjg n ASN 21 Cb 0.60 0.00 0.01 0.00 -0.53 0.00 0.00 39.78 39.86 1jjg n ASN 21 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 1jjg s THR 22 N -0.52 1.81 -0.65 -0.44 -4.23 -1.26 -5.02 115.64 105.31 1jjg s THR 22 Ca 0.00 -1.38 -0.01 0.00 -1.18 0.00 0.00 61.69 59.12 1jjg s THR 22 Cb 0.00 -2.18 0.43 0.00 1.34 0.00 0.00 72.50 72.08 1jjg s THR 22 CO 0.00 0.00 1.90 -1.22 -0.54 0.00 0.00 174.62 174.76 1jjg n TYR 23 N -1.86 3.13 0.00 3.99 4.02 -1.26 -4.74 117.16 120.44 1jjg n TYR 23 Ca 0.02 -2.79 0.00 0.00 -0.01 0.00 0.00 57.90 55.12 1jjg n TYR 23 Cb 0.64 -1.21 0.00 0.00 -0.02 0.00 0.00 39.34 38.75 1jjg n TYR 23 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 176.86 176.39 1jjg n ARG 24 N -0.79 0.00 -4.02 -0.72 1.74 -1.26 -4.89 116.66 106.71 1jjg n ARG 24 Ca 0.58 0.06 -0.31 0.00 -0.77 0.00 0.00 57.85 57.41 1jjg n ARG 24 Cb 0.61 -0.54 -0.16 0.00 -1.02 0.00 0.00 32.46 31.35 1jjg n ARG 24 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 1jjg s THR 25 N -0.12 1.71 -0.80 0.55 -4.23 -1.26 -5.05 115.64 106.43 1jjg s THR 25 Ca 0.00 -0.92 -0.25 0.00 -1.18 0.00 0.00 61.69 59.34 1jjg s THR 25 Cb 0.00 -1.69 -0.06 0.00 1.34 0.00 0.00 72.50 72.09 1jjg s THR 25 CO 0.00 0.30 2.05 -0.55 -0.54 0.00 0.00 174.62 175.88 1jjg s SER 26 N 1.39 4.88 -0.25 3.99 0.15 -1.26 -4.84 113.70 117.76 1jjg s SER 26 Ca 0.01 -0.25 -0.03 0.00 0.70 0.00 0.00 55.95 56.38 1jjg s SER 26 Cb -0.15 -2.55 0.14 0.00 -1.71 0.00 0.00 66.02 61.75 1jjg s SER 26 CO -0.09 -2.91 0.45 0.00 1.20 0.00 0.00 173.24 171.88 1jjg s ALA 27 N 10.94 -1.41 -0.24 5.45 0.00 -1.26 -5.03 121.76 130.21 1jjg s ALA 27 Ca 0.75 1.28 -0.04 0.00 0.00 0.00 0.00 51.96 53.95 1jjg s ALA 27 Cb -0.10 -1.74 -0.17 0.00 0.00 0.00 0.00 23.12 21.11 1jjg s ALA 27 CO 0.06 -1.19 -0.14 -1.33 0.00 0.00 0.00 175.76 173.17 1jjg n MET 28 N 5.39 0.65 -0.64 0.00 2.81 -1.26 -5.08 117.12 118.99 1jjg n MET 28 Ca -0.04 0.21 0.09 0.00 -1.81 0.00 0.00 57.70 56.15 1jjg n MET 28 Cb 0.50 -1.56 -0.02 0.00 -0.71 0.00 0.00 33.22 31.43 1jjg n MET 28 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 1jjg n ASP 29 N -3.57 -4.36 -3.23 7.83 2.03 -1.26 -4.86 116.55 109.12 1jjg n ASP 29 Ca -0.45 0.68 -0.02 0.00 0.52 0.00 0.00 54.79 55.52 1jjg n ASP 29 Cb 0.96 -2.11 -0.03 0.00 -0.72 0.00 0.00 41.12 39.22 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 1jjg s LEU 30 N 0.00 -1.16 0.23 -2.67 2.96 -1.26 -5.16 118.68 111.62 1jjg s LEU 30 Ca 0.00 0.08 0.10 0.00 -0.22 0.00 0.00 54.13 54.08 1jjg s LEU 30 Cb 0.00 1.59 -0.04 0.00 0.50 0.00 0.00 46.19 48.24 1jjg s LEU 30 CO 0.00 -0.31 -0.08 -0.94 -1.32 0.00 0.00 176.35 173.70 1jjg s SER 31 N 2.69 4.25 0.56 3.68 1.04 -1.26 -4.90 113.70 119.76 1jjg s SER 31 Ca 0.12 -0.68 -0.15 0.00 0.48 0.00 0.00 55.95 55.71 1jjg s SER 31 Cb -0.12 -0.69 -0.05 0.00 0.10 0.00 0.00 66.02 65.25 1jjg s SER 31 CO -0.26 0.05 1.02 -2.16 0.98 0.00 0.00 173.24 172.88 1jjg s PRO 32 N -3.26 3.63 0.00 4.02 0.04 -1.26 -4.13 135.00 134.04 1jjg s PRO 32 Ca 0.28 1.02 0.00 0.00 0.04 0.00 0.00 61.00 62.35 1jjg s PRO 32 Cb -0.07 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.38 1jjg s PRO 32 CO 0.17 -0.54 0.00 0.41 0.04 0.00 0.00 177.00 177.08 1jjg n GLY 33 N -1.50 0.82 3.45 0.56 0.00 -0.77 -5.04 105.19 102.71 1jjg n GLY 33 Ca 0.07 -0.49 -0.27 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.46 3.57 -0.18 1.61 1.04 -1.26 -4.95 113.70 111.07 1jjg s SER 34 Ca 0.00 -0.84 -0.09 0.00 0.48 0.00 0.00 55.95 55.51 1jjg s SER 34 Cb 0.00 -0.33 -0.05 0.00 0.10 0.00 0.00 66.02 65.75 1jjg s SER 34 CO 0.00 0.11 0.11 0.68 0.98 0.00 0.00 173.24 175.12 1jjg s VAL 35 N -1.74 5.25 0.26 5.02 -7.23 -1.26 -1.92 120.40 118.79 1jjg s VAL 35 Ca 0.22 0.13 -0.06 0.00 -1.81 0.00 0.00 61.98 60.46 1jjg s VAL 35 Cb -0.08 -3.37 -0.01 0.00 0.56 0.00 0.00 36.38 33.48 1jjg s VAL 35 CO 0.11 0.48 0.37 -2.28 -0.31 0.00 0.00 175.10 173.46 1jjg s HIS 36 N 0.10 0.83 0.24 2.82 5.04 -0.98 -5.00 115.29 118.35 1jjg s HIS 36 Ca 0.08 -1.10 0.03 0.00 -1.54 0.00 0.00 55.06 52.53 1jjg s HIS 36 Cb -0.11 -0.14 -0.03 0.00 0.04 0.00 0.00 32.58 32.33 1jjg s HIS 36 CO -0.00 -0.92 0.39 -1.83 -2.34 0.00 0.00 174.74 170.03 1jjg s GLU 37 N -3.79 3.46 0.30 2.88 1.03 -1.26 -2.03 118.70 119.28 1jjg s GLU 37 Ca 0.30 -0.61 -0.19 0.00 0.03 0.00 0.00 54.97 54.51 1jjg s GLU 37 Cb 0.02 -2.85 0.06 0.00 -0.80 0.00 0.00 34.13 30.56 1jjg s GLU 37 CO 0.14 0.39 0.87 0.20 -1.33 0.00 0.00 175.26 175.53 1jjg s GLY 38 N -3.78 0.21 0.18 -3.83 0.00 -0.71 -4.95 107.32 94.43 1jjg s GLY 38 Ca 0.36 -0.52 -0.03 0.00 0.00 0.00 0.00 44.72 44.53 1jjg s GLY 38 CO 0.30 0.59 0.39 -0.42 0.00 0.00 0.00 173.10 173.97 1jjg s ILE 39 N -2.47 5.18 0.07 0.90 1.01 -0.65 -1.57 121.20 123.67 1jjg s ILE 39 Ca 0.17 -0.16 -0.02 0.00 0.00 0.00 0.00 60.65 60.64 1jjg s ILE 39 Cb -0.04 -3.68 -0.04 0.00 0.01 0.00 0.00 42.46 38.70 1jjg s ILE 39 CO 0.08 -0.08 0.25 -0.69 0.00 0.00 0.00 174.94 174.50 1jjg s VAL 40 N -1.79 5.33 -0.15 2.92 1.01 -0.20 -1.50 120.40 126.02 1jjg s VAL 40 Ca 0.40 -0.22 -0.10 0.00 0.00 0.00 0.00 61.98 62.07 1jjg s VAL 40 Cb -0.12 -3.62 0.05 0.00 0.00 0.00 0.00 36.38 32.70 1jjg s VAL 40 CO 0.27 0.15 0.38 -0.47 0.00 0.00 0.00 175.10 175.42 1jjg s TYR 41 N -1.52 -0.51 -0.30 5.22 5.04 0.01 -0.67 117.35 124.61 1jjg s TYR 41 Ca 0.35 1.14 -0.05 0.00 -2.44 0.00 0.00 57.07 56.07 1jjg s TYR 41 Cb -0.13 0.20 0.03 0.00 0.35 0.00 0.00 41.96 42.41 1jjg s TYR 41 CO 0.25 -0.29 0.05 0.12 -1.34 0.00 0.00 175.55 174.34 1jjg s PHE 42 N 1.08 3.19 0.11 4.97 5.36 -1.26 -0.09 117.98 131.34 1jjg s PHE 42 Ca -0.07 -1.40 -0.25 0.00 -0.96 0.00 0.00 56.93 54.25 1jjg s PHE 42 Cb -0.07 -2.20 0.08 0.00 -0.34 0.00 0.00 43.02 40.48 1jjg s PHE 42 CO -0.09 -0.70 0.75 0.21 -1.46 0.00 0.00 175.22 173.94 1jjg s LYS 43 N 1.39 1.14 0.00 10.12 2.20 -1.15 -4.91 119.74 128.53 1jjg s LYS 43 Ca -0.01 -0.46 0.00 0.00 -0.36 0.00 0.00 55.97 55.14 1jjg s LYS 43 Cb -0.18 0.49 0.00 0.00 -1.51 0.00 0.00 37.83 36.63 1jjg s LYS 43 CO 0.01 -0.50 0.00 -0.25 -0.36 0.00 0.00 175.35 174.25 1jjg n ASP 44 N -0.34 -3.21 0.00 1.43 9.92 -1.26 -2.14 116.55 120.95 1jjg n ASP 44 Ca -0.12 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.14 1jjg n ASP 44 Cb 0.63 -1.95 0.00 0.00 -0.64 0.00 0.00 41.12 39.16 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 45 N -1.14 2.30 0.00 0.44 0.00 -1.26 -4.99 105.19 100.55 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 1.39 0.00 0.00 0.00 173.32 174.71 1jjg n ILE 46 N -2.00 0.00 -3.80 -0.61 2.08 -0.91 -5.15 119.36 108.97 1jjg n ILE 46 Ca 0.00 0.00 -0.23 0.00 0.56 0.00 0.00 62.75 63.08 1jjg n ILE 46 Cb 0.00 -0.34 -0.03 0.00 -0.75 0.00 0.00 39.64 38.52 1jjg n ILE 46 CO 0.00 0.00 0.00 -0.36 0.56 0.00 0.00 176.55 176.75 1jjg s PHE 47 N 1.27 2.37 -0.06 1.39 0.40 -0.58 -2.91 117.98 119.86 1jjg s PHE 47 Ca 0.00 -0.62 -0.18 0.00 -0.60 0.00 0.00 56.93 55.53 1jjg s PHE 47 Cb 0.00 -2.04 0.04 0.00 0.51 0.00 0.00 43.02 41.52 1jjg s PHE 47 CO 0.00 -0.15 0.42 0.15 0.70 0.00 0.00 175.22 176.34 1jjg s LYS 48 N -4.12 0.72 -0.15 0.44 1.02 0.88 -1.34 119.74 117.19 1jjg s LYS 48 Ca 0.42 0.08 0.01 0.00 0.02 0.00 0.00 55.97 56.51 1jjg s LYS 48 Cb -0.01 0.33 0.02 0.00 -0.52 0.00 0.00 37.83 37.65 1jjg s LYS 48 CO 0.25 -0.19 -0.19 0.08 -0.92 0.00 0.00 175.35 174.38 1jjg s VAL 49 N -0.95 1.87 -0.26 3.17 1.01 -0.69 -0.81 120.40 123.74 1jjg s VAL 49 Ca -0.10 -0.84 -0.12 0.00 0.00 0.00 0.00 61.98 60.92 1jjg s VAL 49 Cb -0.04 -1.70 -0.05 0.00 0.00 0.00 0.00 36.38 34.60 1jjg s VAL 49 CO 0.05 0.51 0.23 -0.60 0.00 0.00 0.00 175.10 175.29 1jjg s ARG 50 N 1.17 4.01 -1.01 2.72 3.52 -0.56 -1.55 118.95 127.25 1jjg s ARG 50 Ca 0.00 -0.20 -0.17 0.00 -0.13 0.00 0.00 55.73 55.24 1jjg s ARG 50 Cb -0.14 -3.62 0.15 0.00 -1.56 0.00 0.00 34.95 29.79 1jjg s ARG 50 CO -0.08 -0.12 1.19 -1.17 -0.81 0.00 0.00 175.30 174.31 1jjg s LEU 51 N 1.60 5.22 1.01 -0.88 1.98 -1.04 -1.64 118.68 124.94 1jjg s LEU 51 Ca 0.10 -2.44 -0.11 0.00 -2.89 0.00 0.00 54.13 48.78 1jjg s LEU 51 Cb -0.15 -2.38 0.19 0.00 0.66 0.00 0.00 46.19 44.51 1jjg s LEU 51 CO 0.09 -0.90 1.05 -0.11 -1.89 0.00 0.00 176.35 174.58 1jjg n LEU 52 N 5.94 1.55 0.00 -0.68 7.94 -1.26 -2.89 117.00 127.60 1jjg n LEU 52 Ca 0.27 0.22 0.00 0.00 -1.11 0.00 0.00 56.01 55.39 1jjg n LEU 52 Cb 0.47 -1.39 0.00 0.00 0.53 0.00 0.00 43.42 43.03 1jjg n LEU 52 CO 0.53 -2.61 0.00 0.61 -1.11 0.00 0.00 177.39 174.81 1jjg n GLY 53 N 0.60 2.68 0.10 -3.96 0.00 -1.26 -4.68 105.19 98.67 1jjg n GLY 53 Ca 0.09 -0.05 -0.11 0.00 0.00 0.00 0.00 46.02 45.95 1jjg n GLY 53 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1jjg n TYR 54 N 0.00 0.37 -2.89 1.61 4.19 -1.14 -5.05 117.16 114.25 1jjg n TYR 54 Ca 0.00 0.12 -0.06 0.00 3.31 0.00 0.00 57.90 61.27 1jjg n TYR 54 Cb 0.00 -1.07 0.01 0.00 0.49 0.00 0.00 39.34 38.77 1jjg n TYR 54 CO 0.00 0.00 0.00 -1.91 0.91 0.00 0.00 176.86 175.86 1jjg n GLU 55 N -2.94 -2.62 0.00 2.98 4.07 -1.25 -4.63 120.64 116.26 1jjg n GLU 55 Ca -0.30 2.22 0.00 0.00 -0.06 0.00 0.00 57.16 59.02 1jjg n GLU 55 Cb 1.10 -4.66 0.00 0.00 -0.06 0.00 0.00 31.44 27.82 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1jjg n GLY 56 N 0.37 1.05 3.45 8.31 0.00 -1.26 -5.07 105.19 112.03 1jjg n GLY 56 Ca 0.03 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.83 2.92 -0.36 1.61 3.76 -1.26 -4.31 115.29 116.82 1jjg s HIS 57 Ca 0.00 -1.01 -0.10 0.00 -0.15 0.00 0.00 55.06 53.80 1jjg s HIS 57 Cb 0.00 -4.27 0.02 0.00 1.11 0.00 0.00 32.58 29.44 1jjg s HIS 57 CO 0.00 -1.54 0.18 -2.00 -0.85 0.00 0.00 174.74 170.53 1jjg s GLU 58 N 3.28 2.88 0.19 1.40 2.12 -0.84 -2.49 118.70 125.23 1jjg s GLU 58 Ca 0.27 -1.04 0.04 0.00 0.36 0.00 0.00 54.97 54.60 1jjg s GLU 58 Cb -0.11 -3.67 -0.03 0.00 0.26 0.00 0.00 34.13 30.58 1jjg s GLU 58 CO -0.00 -0.65 0.29 0.00 -0.54 0.00 0.00 175.26 174.36 1jjg s ILE 60 N -1.84 3.59 -0.41 0.00 -5.25 -0.21 -1.70 121.20 115.38 1jjg s ILE 60 Ca 0.34 -0.44 -0.16 0.00 -0.99 0.00 0.00 60.65 59.40 1jjg s ILE 60 Cb -0.10 -2.60 0.02 0.00 2.95 0.00 0.00 42.46 42.73 1jjg s ILE 60 CO 0.28 0.45 0.37 -0.22 -1.79 0.00 0.00 174.94 174.04 1jjg s LEU 61 N 0.93 4.92 -0.08 0.37 2.96 -0.45 -0.08 118.68 127.25 1jjg s LEU 61 Ca -0.00 -0.73 0.00 0.00 -0.22 0.00 0.00 54.13 53.18 1jjg s LEU 61 Cb -0.15 -2.28 -0.05 0.00 0.50 0.00 0.00 46.19 44.21 1jjg s LEU 61 CO 0.01 -0.50 -0.08 -0.11 -1.32 0.00 0.00 176.35 174.35 1jjg n LEU 62 N 5.39 2.81 -0.09 -0.68 0.00 -1.01 -1.53 117.00 121.89 1jjg n LEU 62 Ca -0.09 -0.03 -0.10 0.00 0.00 0.00 0.00 56.01 55.79 1jjg n LEU 62 Cb 0.47 -0.29 -0.03 0.00 0.00 0.00 0.00 43.42 43.58 1jjg n LEU 62 CO 0.43 0.60 0.89 -0.78 0.00 0.00 0.00 177.39 178.54 1jjg h ASP 63 N -0.03 0.39 -1.20 1.96 3.58 -1.89 -2.04 116.42 117.19 1jjg h ASP 63 Ca -0.19 -0.16 0.35 0.00 0.42 0.00 0.00 57.03 57.45 1jjg h ASP 63 Cb 1.28 -0.10 -0.05 0.00 1.72 0.00 0.00 39.33 42.18 1jjg h ASP 63 CO -0.04 0.44 0.91 0.22 -2.88 0.00 0.00 179.24 177.90 1jjg h TYR 64 N 0.31 0.00 0.00 0.28 5.03 -1.84 -2.27 116.97 118.49 1jjg h TYR 64 Ca 0.10 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.41 1jjg h TYR 64 Cb 0.17 0.00 0.00 0.00 1.55 0.00 0.00 36.73 38.45 1jjg h TYR 64 CO -0.01 0.00 0.00 -0.11 -1.32 0.00 0.00 178.16 176.72 1jjg n LEU 65 N -4.04 0.00 -1.49 2.82 0.00 -0.77 -4.99 117.00 108.53 1jjg n LEU 65 Ca 0.26 0.93 0.00 0.00 0.00 0.00 0.00 56.01 57.20 1jjg n LEU 65 Cb 1.31 -0.43 0.00 0.00 0.00 0.00 0.00 43.42 44.30 1jjg n LEU 65 CO 0.39 -0.43 -0.44 -3.20 0.00 0.00 0.00 177.39 173.71 1jjg n ASN 66 N -2.02 -8.08 -4.81 1.96 2.85 -0.85 -4.87 115.26 99.43 1jjg n ASN 66 Ca 0.00 1.46 -0.32 0.00 -0.11 0.00 0.00 54.58 55.61 1jjg n ASN 66 Cb 0.00 -4.60 0.04 0.00 1.24 0.00 0.00 39.78 36.46 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 -2.11 0.00 0.00 177.26 174.84 1jjg s TYR 67 N -4.32 3.05 -0.13 1.20 2.02 -1.26 -5.07 117.35 112.84 1jjg s TYR 67 Ca 0.00 1.46 -0.28 0.00 -0.37 0.00 0.00 57.07 57.88 1jjg s TYR 67 Cb 0.00 -2.93 0.07 0.00 -0.40 0.00 0.00 41.96 38.70 1jjg s TYR 67 CO 0.00 -1.22 0.67 0.50 -1.57 0.00 0.00 175.55 173.93 1jjg s ARG 68 N -4.71 0.95 -1.01 -0.62 3.52 -1.26 -5.09 118.95 110.73 1jjg s ARG 68 Ca 0.60 0.51 -0.05 0.00 -0.13 0.00 0.00 55.73 56.66 1jjg s ARG 68 Cb -0.15 0.45 0.26 0.00 -1.56 0.00 0.00 34.95 33.95 1jjg s ARG 68 CO 0.49 -0.23 0.99 0.00 -0.81 0.00 0.00 175.30 175.73 1jjg n GLN 69 N 1.61 3.18 -3.64 5.12 10.64 -1.26 -4.96 117.38 128.07 1jjg n GLN 69 Ca -0.17 -4.48 -0.03 0.00 -1.83 0.00 0.00 57.00 50.48 1jjg n GLN 69 Cb 0.56 -2.48 -0.07 0.00 -0.86 0.00 0.00 30.24 27.40 1jjg n GLN 69 CO 0.00 0.00 0.00 0.16 -1.83 0.00 0.00 177.06 175.39 1jjg s ASP 70 N 0.36 -0.31 -0.49 2.61 -4.77 -1.26 -5.11 116.67 107.69 1jjg s ASP 70 Ca 0.30 0.55 0.03 0.00 -3.30 0.00 0.00 52.55 50.13 1jjg s ASP 70 Cb -0.07 0.85 0.14 0.00 -1.09 0.00 0.00 42.92 42.75 1jjg s ASP 70 CO -0.09 -0.09 0.27 0.42 0.70 0.00 0.00 175.17 176.38 1jjg s THR 71 N 0.70 1.86 -0.01 2.11 -4.23 -1.26 -4.83 115.64 109.98 1jjg s THR 71 Ca -0.02 -2.96 0.00 0.00 -1.18 0.00 0.00 61.69 57.54 1jjg s THR 71 Cb -0.04 -2.29 0.01 0.00 1.34 0.00 0.00 72.50 71.52 1jjg s THR 71 CO -0.12 -0.89 0.49 -0.11 -0.54 0.00 0.00 174.62 173.45 1jjg n LEU 72 N 3.23 -0.03 -3.65 4.79 0.00 -1.26 -5.05 117.00 115.03 1jjg n LEU 72 Ca 0.09 -0.98 -0.39 0.00 0.00 0.00 0.00 56.01 54.73 1jjg n LEU 72 Cb 0.34 0.92 -0.00 0.00 0.00 0.00 0.00 43.42 44.68 1jjg n LEU 72 CO 0.27 0.98 1.05 0.47 0.00 0.00 0.00 177.39 180.16 1jjg n ASP 73 N -0.03 6.36 0.09 1.96 8.00 -1.26 -4.74 116.55 126.93 1jjg n ASP 73 Ca -0.00 -3.58 -0.06 0.00 0.71 0.00 0.00 54.79 51.86 1jjg n ASP 73 Cb 0.49 -1.08 0.04 0.00 -0.02 0.00 0.00 41.12 40.56 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 -0.39 0.00 0.00 177.20 176.72 1jjg h ARG 74 N 4.46 0.13 -0.47 -1.24 2.43 -2.03 -3.22 114.38 114.44 1jjg h ARG 74 Ca 0.34 -0.12 0.01 0.00 -0.81 0.00 0.00 59.98 59.40 1jjg h ARG 74 Cb 0.47 0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.03 1jjg h ARG 74 CO 1.16 0.84 0.30 1.25 -1.51 0.00 0.00 179.97 182.01 1jjg h LEU 75 N 0.08 0.50 -1.61 3.80 5.85 -2.03 -1.14 115.31 120.76 1jjg h LEU 75 Ca -0.02 -0.00 0.27 0.00 0.84 0.00 0.00 57.88 58.96 1jjg h LEU 75 Cb 1.37 -0.11 -0.04 0.00 0.37 0.00 0.00 40.66 42.25 1jjg h LEU 75 CO 0.11 0.36 0.91 0.50 -0.34 0.00 0.00 178.44 179.98 1jjg h LYS 76 N 0.60 0.00 0.30 1.25 3.64 -1.95 0.66 116.57 121.08 1jjg h LYS 76 Ca 0.18 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.55 1jjg h LYS 76 Cb -0.03 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 1jjg h LYS 76 CO -0.06 0.00 -0.20 1.49 -2.27 0.00 0.00 179.45 178.41 1jjg h GLU 77 N 0.00 -0.47 0.00 1.90 4.81 -1.36 -0.87 114.58 118.58 1jjg h GLU 77 Ca 0.44 0.03 -0.10 0.00 -0.13 0.00 0.00 59.36 59.60 1jjg h GLU 77 Cb 2.26 0.11 -0.01 0.00 0.63 0.00 0.00 28.75 31.73 1jjg h GLU 77 CO -0.00 -0.32 -0.47 0.00 -0.73 0.00 0.00 179.01 177.49 1jjg h ARG 78 N -0.49 0.00 -0.19 1.92 -0.00 -1.04 -2.96 114.38 111.62 1jjg h ARG 78 Ca -0.03 0.00 -0.08 0.00 -0.50 0.00 0.00 59.98 59.37 1jjg h ARG 78 Cb 0.41 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.37 1jjg h ARG 78 CO 0.02 0.47 -0.23 1.25 0.00 0.00 0.00 179.97 181.47 1jjg h LEU 79 N 0.00 0.33 -9.26 3.04 6.46 -1.00 -3.45 115.31 111.45 1jjg h LEU 79 Ca -0.00 -0.10 -0.53 0.00 -0.12 0.00 0.00 57.88 57.12 1jjg h LEU 79 Cb 1.00 -0.09 0.23 0.00 -0.73 0.00 0.00 40.66 41.07 1jjg h LEU 79 CO 0.06 0.58 -1.55 0.52 -0.62 0.00 0.00 178.44 177.42 1jjg n VAL 80 N -4.16 0.00 0.00 1.05 0.31 -0.37 -1.94 118.33 113.23 1jjg n VAL 80 Ca -0.01 -0.35 0.00 0.00 -0.01 0.00 0.00 64.34 63.97 1jjg n VAL 80 Cb 0.37 -0.21 0.00 0.00 -0.91 0.00 0.00 33.84 33.09 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 2.86 1.83 3.06 2.92 0.00 0.15 -4.92 105.19 111.10 1jjg n GLY 81 Ca 0.01 -0.21 -0.36 0.00 0.00 0.00 0.00 46.02 45.46 1jjg n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjg n ARG 82 N 0.00 -0.43 -3.74 1.61 5.12 -0.82 -2.31 116.66 116.10 1jjg n ARG 82 Ca 0.00 -0.12 -0.35 0.00 -1.93 0.00 0.00 57.85 55.45 1jjg n ARG 82 Cb 0.00 -1.17 -0.05 0.00 -1.16 0.00 0.00 32.46 30.07 1jjg n ARG 82 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1jjg s VAL 83 N -2.06 5.29 0.28 1.55 0.11 -1.26 -1.04 120.40 123.28 1jjg s VAL 83 Ca 0.40 0.25 -0.03 0.00 -2.93 0.00 0.00 61.98 59.66 1jjg s VAL 83 Cb 0.05 -3.56 -0.01 0.00 -1.53 0.00 0.00 36.38 31.32 1jjg s VAL 83 CO 0.64 0.41 0.36 0.27 -3.33 0.00 0.00 175.10 173.45 1jjg s ILE 84 N -1.25 0.00 -0.07 7.04 -5.25 -0.61 -4.95 121.20 116.12 1jjg s ILE 84 Ca 0.26 -1.71 -0.04 0.00 -0.99 0.00 0.00 60.65 58.17 1jjg s ILE 84 Cb -0.13 -2.48 -0.04 0.00 2.95 0.00 0.00 42.46 42.76 1jjg s ILE 84 CO 0.14 0.00 0.09 -1.59 -1.79 0.00 0.00 174.94 171.80 1jjg s LYS 85 N -3.64 3.23 0.31 0.37 -2.85 -1.26 -1.73 119.74 114.17 1jjg s LYS 85 Ca 0.32 -0.30 -0.11 0.00 -1.00 0.00 0.00 55.97 54.88 1jjg s LYS 85 Cb 0.02 -3.00 0.01 0.00 -2.06 0.00 0.00 37.83 32.80 1jjg s LYS 85 CO 0.16 0.72 0.57 0.95 0.10 0.00 0.00 175.35 177.85 1jjg s THR 86 N -1.05 0.00 0.11 3.79 -4.23 -0.86 -4.92 115.64 108.47 1jjg s THR 86 Ca 0.17 -1.33 0.00 0.00 -1.18 0.00 0.00 61.69 59.35 1jjg s THR 86 Cb -0.12 -2.47 -0.04 0.00 1.34 0.00 0.00 72.50 71.21 1jjg s THR 86 CO 0.07 0.00 0.26 -0.13 -0.54 0.00 0.00 174.62 174.28 1jjg s ARG 87 N -3.33 3.46 -0.28 3.99 1.81 -0.55 -2.33 118.95 121.73 1jjg s ARG 87 Ca 0.22 -0.45 -0.13 0.00 -1.72 0.00 0.00 55.73 53.64 1jjg s ARG 87 Cb -0.02 -2.99 -0.04 0.00 -0.45 0.00 0.00 34.95 31.45 1jjg s ARG 87 CO 0.13 0.55 0.30 0.08 -0.68 0.00 0.00 175.30 175.68 1jjg s VAL 88 N -1.62 5.23 0.04 3.52 1.01 -0.81 -2.35 120.40 125.42 1jjg s VAL 88 Ca 0.36 0.40 -0.00 0.00 0.00 0.00 0.00 61.98 62.73 1jjg s VAL 88 Cb -0.12 -3.64 -0.26 0.00 0.00 0.00 0.00 36.38 32.36 1jjg s VAL 88 CO 0.28 0.19 1.01 0.58 0.00 0.00 0.00 175.10 177.16 1jjg h VAL 89 N 5.38 1.34 0.00 2.92 2.07 -1.69 -2.04 116.25 124.24 1jjg h VAL 89 Ca -0.33 -2.99 0.00 0.00 0.82 0.00 0.00 66.70 64.20 1jjg h VAL 89 Cb 1.17 2.81 0.00 0.00 -1.52 0.00 0.00 31.29 33.75 1jjg h VAL 89 CO 0.61 0.84 0.00 -1.14 0.02 0.00 0.00 177.57 177.90 1jjg n ARG 90 N -3.42 0.00 -3.12 1.57 0.63 -1.21 -4.72 116.66 106.38 1jjg n ARG 90 Ca -0.11 0.00 -0.43 0.00 -0.92 0.00 0.00 57.85 56.39 1jjg n ARG 90 Cb 1.02 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 33.86 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1jjg s ALA 91 N 0.00 3.35 -0.22 5.13 0.00 -1.26 -1.96 121.76 126.80 1jjg s ALA 91 Ca 0.00 -1.52 -0.03 0.00 0.00 0.00 0.00 51.96 50.41 1jjg s ALA 91 Cb 0.00 -3.35 0.10 0.00 0.00 0.00 0.00 23.12 19.87 1jjg s ALA 91 CO 0.00 -1.95 0.22 0.34 0.00 0.00 0.00 175.76 174.37 1jjg s ASP 92 N 2.43 1.65 0.00 0.00 2.15 -1.18 -5.03 116.67 116.70 1jjg s ASP 92 Ca 0.19 -0.42 0.00 0.00 0.43 0.00 0.00 52.55 52.74 1jjg s ASP 92 Cb -0.17 0.32 0.00 0.00 -0.30 0.00 0.00 42.92 42.77 1jjg s ASP 92 CO 0.15 -0.35 0.00 0.61 -0.17 0.00 0.00 175.17 175.41 1jjg n GLY 93 N 5.31 -2.32 0.21 2.66 0.00 -1.26 -3.88 105.19 105.91 1jjg n GLY 93 Ca -0.05 -1.55 0.14 0.00 0.00 0.00 0.00 46.02 44.56 1jjg n GLY 93 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jjg h LEU 94 N 0.00 0.00 -9.39 0.99 4.07 -1.95 -3.40 115.31 105.63 1jjg h LEU 94 Ca 0.00 0.00 -0.62 0.00 0.08 0.00 0.00 57.88 57.34 1jjg h LEU 94 Cb 0.00 0.00 -0.10 0.00 1.08 0.00 0.00 40.66 41.64 1jjg h LEU 94 CO 0.00 0.00 -0.45 -0.31 -1.08 0.00 0.00 178.44 176.60 1jjg s TYR 95 N -3.71 3.48 0.03 1.13 1.51 -1.25 -1.99 117.35 116.56 1jjg s TYR 95 Ca -0.03 0.46 0.01 0.00 -1.01 0.00 0.00 57.07 56.49 1jjg s TYR 95 Cb 0.08 -2.14 -0.02 0.00 -0.11 0.00 0.00 41.96 39.77 1jjg s TYR 95 CO 0.25 0.42 -0.05 0.08 -1.11 0.00 0.00 175.55 175.14 1jjg s VAL 96 N -0.06 0.28 -0.02 0.71 1.01 -0.42 -3.09 120.40 118.81 1jjg s VAL 96 Ca 0.12 -1.08 -0.02 0.00 0.00 0.00 0.00 61.98 60.99 1jjg s VAL 96 Cb -0.12 -0.54 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 1jjg s VAL 96 CO 0.01 -0.52 0.15 -1.81 0.00 0.00 0.00 175.10 172.93 1jjg s ASP 97 N -1.69 6.19 -0.01 3.32 1.11 -0.83 -1.04 116.67 123.72 1jjg s ASP 97 Ca -0.11 0.30 0.01 0.00 0.18 0.00 0.00 52.55 52.93 1jjg s ASP 97 Cb -0.08 -1.91 0.00 0.00 1.07 0.00 0.00 42.92 42.01 1jjg s ASP 97 CO -0.02 0.28 -0.02 -0.22 1.18 0.00 0.00 175.17 176.38 1jjg s LEU 98 N -1.82 1.82 -0.11 1.23 1.98 0.89 -1.82 118.68 120.86 1jjg s LEU 98 Ca 0.25 -0.03 -0.05 0.00 -2.89 0.00 0.00 54.13 51.41 1jjg s LEU 98 Cb -0.12 -0.13 0.05 0.00 0.66 0.00 0.00 46.19 46.65 1jjg s LEU 98 CO 0.16 -0.00 0.24 -0.13 -1.89 0.00 0.00 176.35 174.73 1jjg s ARG 99 N 0.18 0.17 0.51 1.98 0.52 -0.99 -2.40 118.95 118.91 1jjg s ARG 99 Ca -0.01 0.58 -0.04 0.00 -0.52 0.00 0.00 55.73 55.74 1jjg s ARG 99 Cb -0.04 -0.11 -0.02 0.00 0.52 0.00 0.00 34.95 35.31 1jjg s ARG 99 CO -0.00 -0.21 0.80 0.50 0.02 0.00 0.00 175.30 176.41 1jjg s ARG 100 N 1.66 3.25 0.44 3.54 3.00 -1.26 -1.49 118.95 128.10 1jjg s ARG 100 Ca -0.05 0.01 0.00 0.00 -1.00 0.00 0.00 55.73 54.68 1jjg s ARG 100 Cb -0.11 -2.38 0.00 0.00 0.00 0.00 0.00 34.95 32.46 1jjg s ARG 100 CO -0.08 -0.37 0.00 0.34 0.00 0.00 0.00 175.30 175.19 1jjg n PHE 101 N -2.33 -4.66 -0.02 5.12 7.35 -1.26 -4.47 117.46 117.18 1jjg n PHE 101 Ca 0.02 2.45 0.00 0.00 -0.76 0.00 0.00 57.45 59.16 1jjg n PHE 101 Cb 0.56 -3.64 0.00 0.00 0.35 0.00 0.00 39.48 36.76 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34