#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 4.87 0.04 1.12 -1.32 -1.26 -5.09 115.64 114.00 1jjg s THR 2 Ca 0.00 0.78 -0.00 0.00 -1.21 0.00 0.00 61.69 61.26 1jjg s THR 2 Cb 0.00 -3.72 -0.03 0.00 -1.51 0.00 0.00 72.50 67.24 1jjg s THR 2 CO 0.00 0.21 -0.04 0.54 -2.21 0.00 0.00 174.62 173.13 1jjg s VAL 3 N -1.50 0.21 -0.23 5.08 0.11 -1.26 -5.14 120.40 117.68 1jjg s VAL 3 Ca 0.39 -1.32 -0.04 0.00 -2.93 0.00 0.00 61.98 58.08 1jjg s VAL 3 Cb -0.15 -0.84 0.09 0.00 -1.53 0.00 0.00 36.38 33.96 1jjg s VAL 3 CO 0.19 -0.70 0.16 0.27 -3.33 0.00 0.00 175.10 171.69 1jjg s ILE 4 N -2.51 -0.18 -0.31 7.04 -4.36 -1.26 -4.97 121.20 114.66 1jjg s ILE 4 Ca -0.05 -0.39 -0.08 0.00 -0.26 0.00 0.00 60.65 59.86 1jjg s ILE 4 Cb -0.02 -0.79 0.01 0.00 1.25 0.00 0.00 42.46 42.91 1jjg s ILE 4 CO -0.05 -0.43 0.31 1.17 0.24 0.00 0.00 174.94 176.18 1jjg n LYS 5 N 5.28 -2.17 -2.54 0.37 4.81 -1.26 -4.92 118.16 117.74 1jjg n LYS 5 Ca -0.06 1.95 -0.43 0.00 -0.87 0.00 0.00 58.31 58.91 1jjg n LYS 5 Cb 0.46 -4.67 -0.02 0.00 0.02 0.00 0.00 35.03 30.82 1jjg n LYS 5 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1jjg s PRO 6 N -1.94 4.17 1.14 1.64 0.04 -1.26 -5.02 135.00 133.77 1jjg s PRO 6 Ca 0.13 1.40 -0.16 0.00 0.04 0.00 0.00 61.00 62.41 1jjg s PRO 6 Cb -0.04 -3.73 0.23 0.00 0.04 0.00 0.00 34.50 31.00 1jjg s PRO 6 CO 0.61 -0.77 0.49 0.43 0.04 0.00 0.00 177.00 177.79 1jjg n SER 7 N 6.70 -3.27 0.00 6.66 7.64 -1.26 -5.03 113.62 125.05 1jjg n SER 7 Ca 0.13 -0.50 0.00 0.00 1.01 0.00 0.00 58.87 59.51 1jjg n SER 7 Cb 0.46 -0.85 0.00 0.00 -1.01 0.00 0.00 64.21 62.81 1jjg n SER 7 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1jjg n SER 8 N -2.57 0.00 -4.48 6.43 3.41 -1.26 -5.13 113.62 110.02 1jjg n SER 8 Ca 0.08 0.00 -0.41 0.00 -0.26 0.00 0.00 58.87 58.28 1jjg n SER 8 Cb 0.42 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 64.39 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 -0.54 0.65 -2.53 4.33 1.74 -1.26 -4.85 116.66 114.20 1jjg n ARG 9 Ca 0.00 0.24 -0.43 0.00 -0.77 0.00 0.00 57.85 56.89 1jjg n ARG 9 Cb 0.00 -1.62 -0.02 0.00 -1.02 0.00 0.00 32.46 29.80 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 -1.75 3.85 0.66 5.56 0.04 -1.26 -5.00 135.00 137.09 1jjg s PRO 10 Ca 0.65 0.93 -0.18 0.00 0.04 0.00 0.00 61.00 62.44 1jjg s PRO 10 Cb -0.56 -3.87 -0.01 0.00 0.04 0.00 0.00 34.50 30.11 1jjg s PRO 10 CO 0.57 -1.20 1.25 0.54 0.04 0.00 0.00 177.00 178.20 1jjg n ARG 11 N 7.46 1.02 -2.45 4.56 5.12 -1.26 -4.89 116.66 126.22 1jjg n ARG 11 Ca 0.13 0.40 -0.41 0.00 -1.93 0.00 0.00 57.85 56.05 1jjg n ARG 11 Cb 0.48 -2.48 -0.03 0.00 -1.16 0.00 0.00 32.46 29.26 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 1jjg s PRO 12 N -3.36 3.20 -0.20 5.56 0.04 -1.26 -4.77 135.00 134.21 1jjg s PRO 12 Ca 0.81 0.13 0.18 0.00 0.04 0.00 0.00 61.00 62.16 1jjg s PRO 12 Cb -0.38 -4.17 0.40 0.00 0.04 0.00 0.00 34.50 30.39 1jjg s PRO 12 CO 0.42 -2.10 1.23 2.89 0.04 0.00 0.00 177.00 179.48 1jjg n ARG 13 N 9.02 1.07 -2.12 4.56 -4.01 -1.26 -5.12 116.66 118.80 1jjg n ARG 13 Ca 0.09 -2.23 -0.22 0.00 -1.04 0.00 0.00 57.85 54.44 1jjg n ARG 13 Cb 0.49 -0.44 0.13 0.00 -3.04 0.00 0.00 32.46 29.60 1jjg n ARG 13 CO 0.00 0.00 0.00 0.36 -3.04 0.00 0.00 177.63 174.95 1jjg n LYS 14 N -0.58 -0.35 -3.55 2.89 -0.00 -1.26 -5.05 118.16 110.26 1jjg n LYS 14 Ca -0.05 -2.20 -0.38 0.00 -0.00 0.00 0.00 58.31 55.68 1jjg n LYS 14 Cb 0.88 -0.76 -0.10 0.00 -0.00 0.00 0.00 35.03 35.05 1jjg n LYS 14 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 1jjg s ASN 15 N -4.75 6.13 -0.10 -5.58 -0.87 -1.26 -4.76 114.94 103.74 1jjg s ASN 15 Ca 0.60 0.13 -0.07 0.00 -1.57 0.00 0.00 52.86 51.95 1jjg s ASN 15 Cb -0.03 -2.14 0.03 0.00 -0.02 0.00 0.00 41.25 39.09 1jjg s ASN 15 CO 0.41 -0.05 0.15 0.29 -2.57 0.00 0.00 177.10 175.32 1jjg n LYS 16 N 4.87 -3.59 -2.52 -0.60 5.02 -1.26 -4.86 118.16 115.22 1jjg n LYS 16 Ca -0.13 2.80 -0.41 0.00 -2.02 0.00 0.00 58.31 58.55 1jjg n LYS 16 Cb 0.52 -3.98 0.02 0.00 -0.02 0.00 0.00 35.03 31.57 1jjg n LYS 16 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 1jjg n ASN 17 N 1.31 7.42 -4.70 4.39 3.02 -1.26 -5.02 115.26 120.42 1jjg n ASN 17 Ca -0.25 -3.67 -0.31 0.00 -0.03 0.00 0.00 54.58 50.32 1jjg n ASN 17 Cb 0.39 -1.17 0.15 0.00 -0.61 0.00 0.00 39.78 38.53 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1jjg s ILE 18 N -4.23 2.45 0.32 2.41 1.01 -1.26 -5.04 121.20 116.86 1jjg s ILE 18 Ca 0.41 0.15 -0.02 0.00 0.00 0.00 0.00 60.65 61.19 1jjg s ILE 18 Cb 0.22 -2.32 -0.01 0.00 0.01 0.00 0.00 42.46 40.36 1jjg s ILE 18 CO -0.16 -0.19 0.41 -1.59 0.00 0.00 0.00 174.94 173.40 1jjg s LYS 19 N -4.73 1.77 0.06 2.79 -2.85 -1.26 -5.16 119.74 110.37 1jjg s LYS 19 Ca 0.65 -1.74 -0.03 0.00 -1.00 0.00 0.00 55.97 53.85 1jjg s LYS 19 Cb -0.21 0.41 -0.05 0.00 -2.06 0.00 0.00 37.83 35.92 1jjg s LYS 19 CO 0.58 -0.71 0.27 0.08 0.10 0.00 0.00 175.35 175.66 1jjg s VAL 20 N -3.33 5.31 -0.21 1.79 1.01 -1.26 -5.08 120.40 118.62 1jjg s VAL 20 Ca 0.32 -0.11 -0.08 0.00 0.00 0.00 0.00 61.98 62.11 1jjg s VAL 20 Cb 0.01 -3.60 -0.04 0.00 0.00 0.00 0.00 36.38 32.74 1jjg s VAL 20 CO 0.20 0.19 0.09 0.21 0.00 0.00 0.00 175.10 175.79 1jjg s ASN 21 N -2.22 5.70 0.00 3.32 3.84 -1.26 -4.91 114.94 119.41 1jjg s ASN 21 Ca 0.34 0.04 0.00 0.00 0.21 0.00 0.00 52.86 53.45 1jjg s ASN 21 Cb -0.13 -2.00 0.00 0.00 -0.55 0.00 0.00 41.25 38.57 1jjg s ASN 21 CO 0.23 0.11 0.57 0.41 -2.79 0.00 0.00 177.10 175.63 1jjg n THR 22 N 3.99 0.00 -3.40 -5.21 -1.04 -1.26 -5.01 114.28 102.35 1jjg n THR 22 Ca -0.16 0.00 -0.24 0.00 -2.04 0.00 0.00 64.05 61.61 1jjg n THR 22 Cb 0.52 0.37 -0.10 0.00 -1.82 0.00 0.00 70.33 69.30 1jjg n THR 22 CO 0.00 0.00 0.00 -0.31 -0.64 0.00 0.00 175.07 174.12 1jjg s TYR 23 N 0.00 0.43 -0.64 -1.42 2.02 -1.26 -5.03 117.35 111.45 1jjg s TYR 23 Ca 0.00 -1.51 0.06 0.00 -0.37 0.00 0.00 57.07 55.25 1jjg s TYR 23 Cb 0.00 -0.73 0.24 0.00 -0.40 0.00 0.00 41.96 41.07 1jjg s TYR 23 CO 0.00 -0.88 0.71 0.54 -1.57 0.00 0.00 175.55 174.34 1jjg n ARG 24 N 3.82 2.37 -3.71 -0.62 1.74 -1.26 -5.07 116.66 113.92 1jjg n ARG 24 Ca 0.16 -4.59 -0.21 0.00 -0.77 0.00 0.00 57.85 52.44 1jjg n ARG 24 Cb 0.42 -2.21 -0.04 0.00 -1.02 0.00 0.00 32.46 29.61 1jjg n ARG 24 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 1jjg s THR 25 N -2.30 2.90 -0.79 0.55 -1.32 -1.26 -5.02 115.64 108.40 1jjg s THR 25 Ca 0.38 -1.40 0.17 0.00 -1.21 0.00 0.00 61.69 59.62 1jjg s THR 25 Cb 0.13 -3.05 0.72 0.00 -1.51 0.00 0.00 72.50 68.79 1jjg s THR 25 CO -0.03 -0.06 1.64 -1.54 -2.21 0.00 0.00 174.62 172.41 1jjg n SER 26 N -1.45 4.91 -0.11 8.08 3.41 -1.26 -4.39 113.62 122.82 1jjg n SER 26 Ca 0.01 -2.62 -0.24 0.00 -0.26 0.00 0.00 58.87 55.76 1jjg n SER 26 Cb 0.61 -0.59 -0.11 0.00 -0.26 0.00 0.00 64.21 63.86 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 0.82 1.09 -0.45 7.33 0.00 -1.26 -5.06 120.51 122.98 1jjg n ALA 27 Ca 0.26 -0.86 0.02 0.00 0.00 0.00 0.00 53.44 52.86 1jjg n ALA 27 Cb 0.96 -0.22 -0.01 0.00 0.00 0.00 0.00 19.45 20.19 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 -3.99 -0.34 -3.78 0.00 1.56 -1.26 -4.83 117.12 104.47 1jjg n MET 28 Ca -0.44 0.22 -0.14 0.00 -0.27 0.00 0.00 57.70 57.08 1jjg n MET 28 Cb 0.88 -0.41 -0.15 0.00 2.15 0.00 0.00 33.22 35.69 1jjg n MET 28 CO 0.00 0.00 0.00 0.34 -0.73 0.00 0.00 175.97 175.58 1jjg s ASP 29 N -3.85 -0.04 -0.08 6.12 2.15 -1.26 -5.14 116.67 114.57 1jjg s ASP 29 Ca 0.00 0.18 0.04 0.00 0.43 0.00 0.00 52.55 53.19 1jjg s ASP 29 Cb 0.00 0.09 -0.01 0.00 -0.30 0.00 0.00 42.92 42.70 1jjg s ASP 29 CO 0.00 -0.11 -0.20 -0.22 -0.17 0.00 0.00 175.17 174.47 1jjg s LEU 30 N 0.85 2.38 -0.37 -1.34 1.98 -1.26 -5.09 118.68 115.83 1jjg s LEU 30 Ca -0.07 -0.41 0.03 0.00 -2.89 0.00 0.00 54.13 50.80 1jjg s LEU 30 Cb -0.09 -1.48 0.11 0.00 0.66 0.00 0.00 46.19 45.39 1jjg s LEU 30 CO -0.03 0.23 0.09 -0.94 -1.89 0.00 0.00 176.35 173.81 1jjg s SER 31 N -0.05 4.57 0.91 3.68 1.04 -1.26 -5.01 113.70 117.58 1jjg s SER 31 Ca -0.05 -2.24 -0.13 0.00 0.48 0.00 0.00 55.95 54.00 1jjg s SER 31 Cb -0.14 -1.52 0.14 0.00 0.10 0.00 0.00 66.02 64.60 1jjg s SER 31 CO 0.04 -0.36 1.19 -2.16 0.98 0.00 0.00 173.24 172.94 1jjg s PRO 32 N 0.79 1.16 0.00 4.02 0.04 -1.26 -4.67 135.00 135.07 1jjg s PRO 32 Ca 0.12 0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.21 1jjg s PRO 32 Cb -0.20 -1.86 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1jjg s PRO 32 CO -0.09 -2.14 0.00 0.41 0.04 0.00 0.00 177.00 175.22 1jjg n GLY 33 N -2.85 1.49 3.67 0.56 0.00 -0.51 -4.99 105.19 102.55 1jjg n GLY 33 Ca 0.09 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.88 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 4.43 0.21 1.61 0.01 -1.26 -4.87 113.70 111.84 1jjg s SER 34 Ca 0.00 -0.82 0.05 0.00 1.31 0.00 0.00 55.95 56.49 1jjg s SER 34 Cb 0.00 -0.68 -0.03 0.00 0.21 0.00 0.00 66.02 65.52 1jjg s SER 34 CO 0.00 -0.19 0.23 0.68 0.41 0.00 0.00 173.24 174.38 1jjg s VAL 35 N -2.43 4.76 0.04 3.43 -7.23 -1.26 -1.47 120.40 116.25 1jjg s VAL 35 Ca 0.35 -1.13 -0.28 0.00 -1.81 0.00 0.00 61.98 59.11 1jjg s VAL 35 Cb -0.03 -3.53 0.09 0.00 0.56 0.00 0.00 36.38 33.47 1jjg s VAL 35 CO 0.20 -0.25 0.91 -1.38 -0.31 0.00 0.00 175.10 174.27 1jjg s HIS 36 N -1.95 -0.28 -0.15 2.82 -3.43 -0.60 -4.95 115.29 106.75 1jjg s HIS 36 Ca 0.33 0.09 -0.09 0.00 -0.80 0.00 0.00 55.06 54.59 1jjg s HIS 36 Cb -0.09 0.57 -0.05 0.00 -1.43 0.00 0.00 32.58 31.58 1jjg s HIS 36 CO 0.26 -0.63 0.16 -1.21 -2.00 0.00 0.00 174.74 171.32 1jjg s GLU 37 N -3.17 3.84 0.31 -0.38 8.01 -1.26 -1.84 118.70 124.22 1jjg s GLU 37 Ca 0.07 -0.12 -0.02 0.00 0.01 0.00 0.00 54.97 54.91 1jjg s GLU 37 Cb -0.01 -3.31 -0.01 0.00 -4.31 0.00 0.00 34.13 26.50 1jjg s GLU 37 CO -0.06 0.53 0.40 0.20 0.01 0.00 0.00 175.26 176.35 1jjg s GLY 38 N -0.34 1.54 0.20 -1.39 0.00 -0.83 -4.87 107.32 101.63 1jjg s GLY 38 Ca 0.13 -1.57 -0.01 0.00 0.00 0.00 0.00 44.72 43.26 1jjg s GLY 38 CO 0.02 -1.09 0.40 -0.42 0.00 0.00 0.00 173.10 172.00 1jjg s ILE 39 N -3.35 5.20 0.11 0.90 1.01 -0.84 -1.71 121.20 122.52 1jjg s ILE 39 Ca 0.32 -0.33 0.04 0.00 0.00 0.00 0.00 60.65 60.68 1jjg s ILE 39 Cb 0.01 -3.73 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 1jjg s ILE 39 CO 0.20 -0.17 0.10 -0.69 0.00 0.00 0.00 174.94 174.38 1jjg s VAL 40 N -1.87 4.52 -0.01 2.92 1.01 -0.76 -1.83 120.40 124.38 1jjg s VAL 40 Ca 0.39 -0.88 -0.03 0.00 0.00 0.00 0.00 61.98 61.45 1jjg s VAL 40 Cb -0.11 -3.22 -0.00 0.00 0.00 0.00 0.00 36.38 33.04 1jjg s VAL 40 CO 0.29 0.04 0.07 -0.47 0.00 0.00 0.00 175.10 175.02 1jjg s TYR 41 N -1.52 0.05 -0.26 5.22 5.04 0.55 -2.44 117.35 123.98 1jjg s TYR 41 Ca 0.30 -0.10 -0.07 0.00 -2.44 0.00 0.00 57.07 54.76 1jjg s TYR 41 Cb -0.11 -0.06 -0.01 0.00 0.35 0.00 0.00 41.96 42.13 1jjg s TYR 41 CO 0.23 -0.16 0.07 -0.59 -1.34 0.00 0.00 175.55 173.75 1jjg s PHE 42 N -0.82 3.09 0.00 4.97 -0.71 -1.26 -1.42 117.98 121.83 1jjg s PHE 42 Ca -0.09 -0.66 0.00 0.00 -1.04 0.00 0.00 56.93 55.14 1jjg s PHE 42 Cb -0.05 -2.24 0.00 0.00 -1.21 0.00 0.00 43.02 39.52 1jjg s PHE 42 CO 0.00 -0.45 0.00 1.63 -1.34 0.00 0.00 175.22 175.06 1jjg n LYS 43 N 4.90 0.00 -2.41 1.99 5.02 -1.20 -5.01 118.16 121.45 1jjg n LYS 43 Ca -0.16 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.11 1jjg n LYS 43 Cb 0.50 0.00 0.01 0.00 -0.02 0.00 0.00 35.03 35.52 1jjg n LYS 43 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1jjg n ASP 44 N 0.00 -2.15 -1.76 4.39 2.03 -1.26 -3.22 116.55 114.58 1jjg n ASP 44 Ca 0.00 -0.04 -0.07 0.00 0.52 0.00 0.00 54.79 55.20 1jjg n ASP 44 Cb 0.00 -1.01 -0.02 0.00 -0.72 0.00 0.00 41.12 39.37 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 -0.80 0.15 0.00 0.27 0.00 -1.26 -4.74 105.19 98.82 1jjg n GLY 45 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.15 0.00 -4.36 -0.61 -5.35 -1.20 -5.15 119.36 100.55 1jjg n ILE 46 Ca -0.08 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.16 1jjg n ILE 46 Cb 0.38 0.00 -0.09 0.00 -1.74 0.00 0.00 39.64 38.19 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 -1.99 2.53 -0.04 4.28 0.40 -0.92 -3.22 117.98 119.03 1jjg s PHE 47 Ca 0.00 -0.38 0.01 0.00 -0.60 0.00 0.00 56.93 55.96 1jjg s PHE 47 Cb 0.00 -1.34 0.02 0.00 0.51 0.00 0.00 43.02 42.21 1jjg s PHE 47 CO 0.00 0.55 -0.03 0.15 0.70 0.00 0.00 175.22 176.59 1jjg s LYS 48 N -3.67 0.63 -0.19 0.44 1.02 -0.51 -0.95 119.74 116.51 1jjg s LYS 48 Ca 0.33 -0.04 -0.04 0.00 0.02 0.00 0.00 55.97 56.24 1jjg s LYS 48 Cb -0.02 -0.70 -0.02 0.00 -0.52 0.00 0.00 37.83 36.57 1jjg s LYS 48 CO 0.19 -0.10 -0.02 0.08 -0.92 0.00 0.00 175.35 174.58 1jjg s VAL 49 N 0.92 3.80 -0.18 3.17 1.01 0.46 -0.33 120.40 129.25 1jjg s VAL 49 Ca -0.11 -0.37 -0.06 0.00 0.00 0.00 0.00 61.98 61.44 1jjg s VAL 49 Cb -0.14 -2.71 -0.04 0.00 0.00 0.00 0.00 36.38 33.50 1jjg s VAL 49 CO -0.00 0.44 0.03 -0.60 0.00 0.00 0.00 175.10 174.97 1jjg s ARG 50 N 0.96 3.86 -1.15 2.72 3.52 -0.76 -0.45 118.95 127.66 1jjg s ARG 50 Ca 0.01 -0.41 -0.14 0.00 -0.13 0.00 0.00 55.73 55.06 1jjg s ARG 50 Cb -0.14 -3.12 0.17 0.00 -1.56 0.00 0.00 34.95 30.30 1jjg s ARG 50 CO 0.01 0.24 1.34 -1.17 -0.81 0.00 0.00 175.30 174.92 1jjg s LEU 51 N 0.43 5.20 0.21 -0.88 1.98 -0.88 -1.98 118.68 122.76 1jjg s LEU 51 Ca 0.01 -2.89 -0.31 0.00 -2.89 0.00 0.00 54.13 48.05 1jjg s LEU 51 Cb -0.13 -2.38 -0.10 0.00 0.66 0.00 0.00 46.19 44.24 1jjg s LEU 51 CO 0.01 -0.75 1.49 -0.22 -1.89 0.00 0.00 176.35 174.99 1jjg s LEU 52 N 1.47 4.38 0.00 -0.68 2.96 -1.26 -2.96 118.68 122.59 1jjg s LEU 52 Ca 0.40 2.64 0.00 0.00 -0.22 0.00 0.00 54.13 56.94 1jjg s LEU 52 Cb -0.04 -3.61 0.00 0.00 0.50 0.00 0.00 46.19 43.04 1jjg s LEU 52 CO -0.02 -0.76 0.00 0.61 -1.32 0.00 0.00 176.35 174.86 1jjg n GLY 53 N 2.90 3.14 0.12 7.98 0.00 -1.26 -4.87 105.19 113.21 1jjg n GLY 53 Ca 0.10 -1.07 -0.02 0.00 0.00 0.00 0.00 46.02 45.03 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 -4.77 1.61 3.20 -1.93 -3.49 116.97 111.59 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 0.00 0.00 1.54 0.00 0.00 36.73 38.27 1jjg h TYR 54 CO 0.00 0.70 -0.79 -1.91 -1.64 0.00 0.00 178.16 174.51 1jjg n GLU 55 N -3.65 -2.85 0.00 1.82 2.13 -1.26 -4.70 120.64 112.14 1jjg n GLU 55 Ca -0.01 2.37 0.00 0.00 0.66 0.00 0.00 57.16 60.18 1jjg n GLU 55 Cb 0.70 -4.66 0.00 0.00 0.27 0.00 0.00 31.44 27.75 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 0.52 1.48 3.03 8.31 0.00 -1.26 -5.07 105.19 112.20 1jjg n GLY 56 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.00 3.32 -0.46 1.61 3.76 -1.26 -3.69 115.29 116.57 1jjg s HIS 57 Ca 0.00 -2.92 -0.15 0.00 -0.15 0.00 0.00 55.06 51.85 1jjg s HIS 57 Cb 0.00 -3.04 0.07 0.00 1.11 0.00 0.00 32.58 30.72 1jjg s HIS 57 CO 0.00 -0.80 0.37 -2.00 -0.85 0.00 0.00 174.74 171.46 1jjg s GLU 58 N -0.17 2.94 0.24 1.40 -6.30 -0.19 -2.07 118.70 114.55 1jjg s GLU 58 Ca 0.17 -1.33 0.05 0.00 -2.50 0.00 0.00 54.97 51.36 1jjg s GLU 58 Cb -0.22 -4.08 -0.03 0.00 0.00 0.00 0.00 34.13 29.79 1jjg s GLU 58 CO -0.02 -1.00 0.31 0.00 0.02 0.00 0.00 175.26 174.57 1jjg s ILE 60 N -2.01 0.93 -0.20 0.00 -4.36 -0.64 -0.41 121.20 114.51 1jjg s ILE 60 Ca 0.34 -0.58 -0.12 0.00 -0.26 0.00 0.00 60.65 60.03 1jjg s ILE 60 Cb -0.09 -0.79 -0.05 0.00 1.25 0.00 0.00 42.46 42.79 1jjg s ILE 60 CO 0.28 0.20 0.23 -0.22 0.24 0.00 0.00 174.94 175.67 1jjg s LEU 61 N -0.43 4.18 0.00 0.37 2.96 -0.12 -0.07 118.68 125.57 1jjg s LEU 61 Ca 0.04 0.32 0.00 0.00 -0.22 0.00 0.00 54.13 54.27 1jjg s LEU 61 Cb -0.05 -2.25 0.00 0.00 0.50 0.00 0.00 46.19 44.39 1jjg s LEU 61 CO -0.00 0.08 0.00 -0.11 -1.32 0.00 0.00 176.35 174.99 1jjg n LEU 62 N 3.95 0.00 -0.24 -0.68 7.94 -0.99 -2.16 117.00 124.82 1jjg n LEU 62 Ca -0.13 0.00 0.01 0.00 -1.11 0.00 0.00 56.01 54.77 1jjg n LEU 62 Cb 0.52 0.00 0.13 0.00 0.53 0.00 0.00 43.42 44.60 1jjg n LEU 62 CO 0.38 0.00 1.08 0.44 -1.11 0.00 0.00 177.39 178.18 1jjg h ASP 63 N 0.00 0.50 -1.84 1.96 3.32 -1.78 -2.71 116.42 115.86 1jjg h ASP 63 Ca 0.00 0.05 -0.65 0.00 0.02 0.00 0.00 57.03 56.46 1jjg h ASP 63 Cb 0.00 -0.04 -0.38 0.00 0.22 0.00 0.00 39.33 39.13 1jjg h ASP 63 CO 0.00 0.30 -0.20 -1.22 -1.72 0.00 0.00 179.24 176.40 1jjg n TYR 64 N -4.83 3.42 0.77 4.55 4.02 -1.26 -4.74 117.16 119.09 1jjg n TYR 64 Ca 0.10 -3.10 0.11 0.00 -0.01 0.00 0.00 57.90 55.00 1jjg n TYR 64 Cb 0.24 -0.49 0.48 0.00 -0.02 0.00 0.00 39.34 39.56 1jjg n TYR 64 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 176.86 175.74 1jjg n LEU 65 N -0.41 0.01 -4.25 7.72 7.94 -1.02 -3.77 117.00 123.21 1jjg n LEU 65 Ca 0.41 0.50 -0.34 0.00 -1.11 0.00 0.00 56.01 55.48 1jjg n LEU 65 Cb 0.48 -0.50 -0.06 0.00 0.53 0.00 0.00 43.42 43.88 1jjg n LEU 65 CO 0.38 -0.12 -0.23 0.59 -1.11 0.00 0.00 177.39 176.90 1jjg n ASN 66 N -1.51 -1.06 -4.43 1.96 5.03 -1.26 -4.75 115.26 109.24 1jjg n ASN 66 Ca 0.05 -1.14 -0.45 0.00 0.87 0.00 0.00 54.58 53.92 1jjg n ASN 66 Cb 0.26 -2.26 -0.02 0.00 -1.02 0.00 0.00 39.78 36.75 1jjg n ASN 66 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1jjg n TYR 67 N -4.38 -0.48 0.00 3.10 9.36 -1.26 -4.93 117.16 118.57 1jjg n TYR 67 Ca -0.12 0.79 0.00 0.00 3.32 0.00 0.00 57.90 61.88 1jjg n TYR 67 Cb 0.59 -1.98 0.00 0.00 -0.63 0.00 0.00 39.34 37.32 1jjg n TYR 67 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1jjg n ARG 68 N 0.93 0.00 0.00 2.98 1.74 -1.26 -5.09 116.66 115.96 1jjg n ARG 68 Ca 0.14 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 1jjg n ARG 68 Cb 0.32 -0.02 0.00 0.00 -1.02 0.00 0.00 32.46 31.74 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 -1.67 0.00 -0.70 5.56 10.64 -1.26 -5.14 117.38 124.81 1jjg n GLN 69 Ca 0.00 0.00 -0.30 0.00 -1.83 0.00 0.00 57.00 54.87 1jjg n GLN 69 Cb 0.00 0.00 0.20 0.00 -0.86 0.00 0.00 30.24 29.58 1jjg n GLN 69 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 1jjg s ASP 70 N 0.00 2.12 0.95 2.61 1.01 -1.26 -4.97 116.67 117.13 1jjg s ASP 70 Ca 0.00 1.79 -0.12 0.00 0.71 0.00 0.00 52.55 54.94 1jjg s ASP 70 Cb 0.00 -2.40 0.16 0.00 1.01 0.00 0.00 42.92 41.69 1jjg s ASP 70 CO 0.00 -3.54 1.09 -0.89 0.21 0.00 0.00 175.17 172.04 1jjg s THR 71 N -2.60 2.46 -0.19 -1.27 2.01 -1.26 -4.96 115.64 109.82 1jjg s THR 71 Ca 0.67 0.15 0.02 0.00 0.31 0.00 0.00 61.69 62.84 1jjg s THR 71 Cb -0.23 -2.51 0.02 0.00 0.01 0.00 0.00 72.50 69.79 1jjg s THR 71 CO 0.61 -0.19 0.71 0.18 -0.69 0.00 0.00 174.62 175.23 1jjg n LEU 72 N -4.11 1.45 0.02 4.42 4.32 -1.26 -4.72 117.00 117.12 1jjg n LEU 72 Ca 0.07 -1.31 -0.10 0.00 -0.02 0.00 0.00 56.01 54.65 1jjg n LEU 72 Cb 0.55 -0.01 -0.03 0.00 -1.62 0.00 0.00 43.42 42.30 1jjg n LEU 72 CO 0.55 0.35 0.74 0.44 -1.22 0.00 0.00 177.39 178.25 1jjg h ASP 73 N 0.33 -0.57 -0.37 -1.43 3.32 -2.01 -0.89 116.42 114.80 1jjg h ASP 73 Ca 0.00 0.09 -0.03 0.00 0.02 0.00 0.00 57.03 57.12 1jjg h ASP 73 Cb 0.22 0.26 -0.02 0.00 0.22 0.00 0.00 39.33 40.00 1jjg h ASP 73 CO 0.00 -0.24 0.15 -0.09 -1.72 0.00 0.00 179.24 177.34 1jjg h ARG 74 N -0.26 0.61 -0.68 3.56 2.43 -2.01 -1.59 114.38 116.45 1jjg h ARG 74 Ca 0.09 -0.09 0.17 0.00 -0.81 0.00 0.00 59.98 59.34 1jjg h ARG 74 Cb 0.38 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.78 1jjg h ARG 74 CO -0.24 0.52 0.47 1.25 -1.51 0.00 0.00 179.97 180.47 1jjg h LEU 75 N 0.61 0.13 -0.06 3.80 5.85 -1.46 0.33 115.31 124.51 1jjg h LEU 75 Ca 0.15 0.01 -0.25 0.00 0.84 0.00 0.00 57.88 58.62 1jjg h LEU 75 Cb 0.15 -0.02 0.01 0.00 0.37 0.00 0.00 40.66 41.18 1jjg h LEU 75 CO -0.01 0.07 -1.01 0.11 -0.34 0.00 0.00 178.44 177.25 1jjg h LYS 76 N 0.14 0.58 -0.70 1.25 6.56 -0.95 -3.12 116.57 120.33 1jjg h LYS 76 Ca 0.33 -0.63 0.20 0.00 -1.06 0.00 0.00 60.65 59.49 1jjg h LYS 76 Cb 1.10 0.18 -0.03 0.00 -0.57 0.00 0.00 32.23 32.91 1jjg h LYS 76 CO -0.05 1.24 0.58 0.93 -2.06 0.00 0.00 179.45 180.10 1jjg h GLU 77 N 0.33 0.00 -0.69 3.15 5.08 -0.86 -1.62 114.58 119.97 1jjg h GLU 77 Ca -0.11 0.00 0.12 0.00 -1.00 0.00 0.00 59.36 58.36 1jjg h GLU 77 Cb 1.66 0.00 -0.13 0.00 0.50 0.00 0.00 28.75 30.78 1jjg h GLU 77 CO 0.19 0.00 -0.35 0.00 -1.00 0.00 0.00 179.01 177.85 1jjg h ARG 78 N 0.00 -0.12 0.00 2.33 3.08 -1.47 -3.42 114.38 114.78 1jjg h ARG 78 Ca 0.33 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.39 1jjg h ARG 78 Cb 1.49 0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.57 1jjg h ARG 78 CO -0.00 -0.08 0.00 1.28 -1.07 0.00 0.00 179.97 180.10 1jjg n LEU 79 N -5.44 0.00 -4.09 3.04 4.77 -0.67 -5.13 117.00 109.48 1jjg n LEU 79 Ca 0.06 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.68 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 -0.03 0.00 -1.26 0.52 -1.33 0.00 0.00 177.39 175.30 1jjg n VAL 80 N 0.00 0.00 0.00 4.08 0.31 -0.87 -1.99 118.33 119.85 1jjg n VAL 80 Ca 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 64.34 64.01 1jjg n VAL 80 Cb 0.00 -0.15 0.00 0.00 -0.91 0.00 0.00 33.84 32.78 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 3.05 1.84 3.03 2.92 0.00 -1.02 -4.97 105.19 110.03 1jjg n GLY 81 Ca -0.00 -0.24 -0.37 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.09 -3.83 1.61 0.63 -0.84 -2.30 116.66 111.84 1jjg n ARG 82 Ca 0.00 -0.02 -0.28 0.00 -0.92 0.00 0.00 57.85 56.62 1jjg n ARG 82 Cb 0.00 -1.07 -0.03 0.00 0.45 0.00 0.00 32.46 31.81 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 1jjg s VAL 83 N -2.03 5.28 0.31 5.15 -7.23 -1.26 -1.84 120.40 118.79 1jjg s VAL 83 Ca 0.40 -0.42 -0.10 0.00 -1.81 0.00 0.00 61.98 60.05 1jjg s VAL 83 Cb -0.05 -3.70 0.01 0.00 0.56 0.00 0.00 36.38 33.20 1jjg s VAL 83 CO 0.74 -0.05 0.54 0.27 -0.31 0.00 0.00 175.10 176.29 1jjg s ILE 84 N -1.72 0.00 -0.12 -0.62 -0.00 -0.69 -4.93 121.20 113.11 1jjg s ILE 84 Ca 0.37 -1.40 -0.08 0.00 -0.00 0.00 0.00 60.65 59.53 1jjg s ILE 84 Cb -0.12 -2.48 -0.04 0.00 -0.00 0.00 0.00 42.46 39.83 1jjg s ILE 84 CO 0.28 0.00 0.16 -0.54 -0.00 0.00 0.00 174.94 174.85 1jjg s LYS 85 N -3.37 3.62 0.28 0.37 1.02 -1.26 -1.97 119.74 118.42 1jjg s LYS 85 Ca 0.24 -0.09 -0.08 0.00 0.02 0.00 0.00 55.97 56.06 1jjg s LYS 85 Cb -0.01 -3.23 -0.00 0.00 -0.52 0.00 0.00 37.83 34.06 1jjg s LYS 85 CO 0.14 0.68 0.45 0.95 -0.92 0.00 0.00 175.35 176.65 1jjg s THR 86 N -0.78 0.00 0.22 2.17 -4.23 -0.77 -4.49 115.64 107.76 1jjg s THR 86 Ca 0.15 -1.53 0.06 0.00 -1.18 0.00 0.00 61.69 59.18 1jjg s THR 86 Cb -0.12 -2.43 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1jjg s THR 86 CO 0.04 0.00 0.22 -0.13 -0.54 0.00 0.00 174.62 174.21 1jjg s ARG 87 N -3.60 3.06 -0.15 3.99 1.81 -0.87 -1.56 118.95 121.63 1jjg s ARG 87 Ca 0.27 -0.91 -0.13 0.00 -1.72 0.00 0.00 55.73 53.24 1jjg s ARG 87 Cb 0.00 -2.68 -0.05 0.00 -0.45 0.00 0.00 34.95 31.77 1jjg s ARG 87 CO 0.14 0.44 0.27 0.08 -0.68 0.00 0.00 175.30 175.55 1jjg s VAL 88 N -1.97 5.31 -0.09 3.52 1.01 -0.54 -2.30 120.40 125.35 1jjg s VAL 88 Ca 0.33 0.50 0.12 0.00 0.00 0.00 0.00 61.98 62.92 1jjg s VAL 88 Cb -0.09 -3.60 -0.24 0.00 0.00 0.00 0.00 36.38 32.46 1jjg s VAL 88 CO 0.26 0.43 0.50 0.52 0.00 0.00 0.00 175.10 176.80 1jjg n VAL 89 N 3.28 1.58 0.00 2.92 0.31 -0.88 -1.43 118.33 124.11 1jjg n VAL 89 Ca -0.13 -0.79 0.00 0.00 -0.01 0.00 0.00 64.34 63.41 1jjg n VAL 89 Cb 0.52 -0.99 0.00 0.00 -0.91 0.00 0.00 33.84 32.46 1jjg n VAL 89 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1jjg n ARG 90 N -3.03 0.00 -2.86 5.55 1.74 -1.24 -4.70 116.66 112.12 1jjg n ARG 90 Ca -0.22 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.44 1jjg n ARG 90 Cb 1.07 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 32.47 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 3.56 -0.29 7.54 0.00 -1.26 -2.19 121.76 129.10 1jjg s ALA 91 Ca 0.00 -0.26 0.09 0.00 0.00 0.00 0.00 51.96 51.79 1jjg s ALA 91 Cb 0.00 -3.38 0.54 0.00 0.00 0.00 0.00 23.12 20.28 1jjg s ALA 91 CO 0.00 -1.20 1.53 -3.47 0.00 0.00 0.00 175.76 172.62 1jjg n ASP 92 N 6.30 2.94 0.00 0.00 2.03 -0.65 -4.93 116.55 122.24 1jjg n ASP 92 Ca 0.06 -3.62 0.00 0.00 0.52 0.00 0.00 54.79 51.75 1jjg n ASP 92 Cb 0.48 -0.65 0.00 0.00 -0.72 0.00 0.00 41.12 40.22 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 -1.00 0.21 0.57 0.27 0.00 -1.26 -4.50 105.19 99.48 1jjg n GLY 93 Ca 0.35 -1.91 0.39 0.00 0.00 0.00 0.00 46.02 44.85 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 0.07 -9.32 0.99 3.38 -1.92 -3.37 115.31 105.14 1jjg h LEU 94 Ca 0.00 0.02 -0.64 0.00 0.09 0.00 0.00 57.88 57.35 1jjg h LEU 94 Cb 0.00 0.02 -0.13 0.00 0.09 0.00 0.00 40.66 40.64 1jjg h LEU 94 CO 0.00 -0.01 -0.54 -0.31 0.09 0.00 0.00 178.44 177.67 1jjg s TYR 95 N -5.01 3.35 0.02 1.13 2.02 -1.26 -1.03 117.35 116.58 1jjg s TYR 95 Ca -0.06 0.26 -0.04 0.00 -0.37 0.00 0.00 57.07 56.87 1jjg s TYR 95 Cb 0.25 -1.98 -0.01 0.00 -0.40 0.00 0.00 41.96 39.81 1jjg s TYR 95 CO 0.83 0.41 0.05 0.08 -1.57 0.00 0.00 175.55 175.35 1jjg s VAL 96 N -0.31 0.12 0.10 0.71 1.01 -0.23 -1.64 120.40 120.16 1jjg s VAL 96 Ca 0.09 -1.00 -0.02 0.00 0.00 0.00 0.00 61.98 61.05 1jjg s VAL 96 Cb -0.12 -0.62 -0.05 0.00 0.00 0.00 0.00 36.38 35.59 1jjg s VAL 96 CO 0.01 -0.55 0.29 -1.81 0.00 0.00 0.00 175.10 173.04 1jjg s ASP 97 N -1.79 6.42 -0.01 3.32 1.01 -0.93 -1.62 116.67 123.06 1jjg s ASP 97 Ca -0.10 0.41 0.01 0.00 0.71 0.00 0.00 52.55 53.58 1jjg s ASP 97 Cb -0.05 -2.02 0.01 0.00 1.01 0.00 0.00 42.92 41.87 1jjg s ASP 97 CO -0.02 0.11 -0.03 -0.22 0.21 0.00 0.00 175.17 175.21 1jjg s LEU 98 N -2.62 1.75 -0.20 1.23 1.98 0.90 -2.07 118.68 119.65 1jjg s LEU 98 Ca 0.38 -0.07 0.01 0.00 -2.89 0.00 0.00 54.13 51.56 1jjg s LEU 98 Cb -0.12 -0.23 0.04 0.00 0.66 0.00 0.00 46.19 46.54 1jjg s LEU 98 CO 0.27 0.01 -0.11 0.00 -1.89 0.00 0.00 176.35 174.62 1jjg s ARG 99 N 0.25 2.08 0.94 1.98 1.70 -0.97 -2.34 118.95 122.59 1jjg s ARG 99 Ca -0.02 -0.88 -0.15 0.00 -0.47 0.00 0.00 55.73 54.21 1jjg s ARG 99 Cb -0.06 -2.46 -0.05 0.00 -0.57 0.00 0.00 34.95 31.82 1jjg s ARG 99 CO -0.00 -0.43 -0.07 -2.13 -1.08 0.00 0.00 175.30 171.59 1jjg n ARG 100 N 4.66 -0.13 -3.06 3.89 0.63 -1.25 -2.04 116.66 119.36 1jjg n ARG 100 Ca -0.15 -0.01 -0.42 0.00 -0.92 0.00 0.00 57.85 56.35 1jjg n ARG 100 Cb 0.46 -1.50 -0.06 0.00 0.45 0.00 0.00 32.46 31.81 1jjg n ARG 100 CO 0.00 0.00 0.00 0.12 -2.51 0.00 0.00 177.63 175.24 1jjg s PHE 101 N -2.20 3.13 0.00 -0.14 5.36 -1.26 -4.58 117.98 118.29 1jjg s PHE 101 Ca 0.51 0.40 0.00 0.00 -0.96 0.00 0.00 56.93 56.88 1jjg s PHE 101 Cb -0.22 -3.24 0.00 0.00 -0.34 0.00 0.00 43.02 39.23 1jjg s PHE 101 CO 0.73 -0.67 0.00 0.34 -1.46 0.00 0.00 175.22 174.15