#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vba s ALA 3 N 0.00 3.44 -0.29 4.61 0.00 -1.26 -4.74 121.76 123.51 1vba s ALA 3 Ca 0.00 1.22 -0.15 0.00 0.00 0.00 0.00 51.96 53.03 1vba s ALA 3 Cb 0.00 -3.88 -0.03 0.00 0.00 0.00 0.00 23.12 19.21 1vba s ALA 3 CO 0.00 -1.78 0.37 -1.14 0.00 0.00 0.00 175.76 173.22 1vba s GLN 4 N 4.77 3.88 -0.21 0.00 2.00 0.35 -4.94 119.66 125.52 1vba s GLN 4 Ca 0.90 -0.09 -0.04 0.00 -2.00 0.00 0.00 55.36 54.13 1vba s GLN 4 Cb -0.41 -3.70 -0.01 0.00 0.80 0.00 0.00 33.01 29.69 1vba s GLN 4 CO 0.40 -0.36 -0.03 0.08 -0.50 0.00 0.00 175.29 174.88 1vba s VAL 5 N 2.07 3.52 0.25 1.34 1.01 -1.26 -0.98 120.40 126.34 1vba s VAL 5 Ca 0.14 -0.45 0.06 0.00 0.00 0.00 0.00 61.98 61.73 1vba s VAL 5 Cb -0.16 -2.59 -0.05 0.00 0.00 0.00 0.00 36.38 33.57 1vba s VAL 5 CO 0.11 0.43 -0.06 -0.44 0.00 0.00 0.00 175.10 175.14 1vba s SER 6 N 1.30 2.42 0.06 3.32 0.01 -0.85 -4.98 113.70 114.99 1vba s SER 6 Ca 0.04 -1.16 -0.19 0.00 1.31 0.00 0.00 55.95 55.94 1vba s SER 6 Cb -0.14 -0.11 -0.07 0.00 0.21 0.00 0.00 66.02 65.92 1vba s SER 6 CO -0.01 -0.36 0.56 -0.44 0.41 0.00 0.00 173.24 173.39 1vba s SER 7 N -3.37 7.04 0.14 2.44 0.01 -1.26 -0.84 113.70 117.86 1vba s SER 7 Ca 0.27 1.23 -0.28 0.00 1.31 0.00 0.00 55.95 58.48 1vba s SER 7 Cb 0.04 -2.35 -0.07 0.00 0.21 0.00 0.00 66.02 63.85 1vba s SER 7 CO 0.10 0.27 0.89 -1.10 0.41 0.00 0.00 173.24 173.81 1vba s GLN 8 N -1.05 4.69 -1.05 12.44 -0.21 0.58 -4.89 119.66 130.17 1vba s GLN 8 Ca 0.29 1.35 -0.22 0.00 0.02 0.00 0.00 55.36 56.79 1vba s GLN 8 Cb -0.19 -3.33 0.05 0.00 1.00 0.00 0.00 33.01 30.54 1vba s GLN 8 CO 0.18 0.37 1.51 0.21 -2.12 0.00 0.00 175.29 175.45 1vba s LYS 9 N -0.53 3.58 -0.34 2.91 2.20 -1.26 -4.69 119.74 121.61 1vba s LYS 9 Ca 0.42 -1.19 -0.28 0.00 -0.36 0.00 0.00 55.97 54.56 1vba s LYS 9 Cb -0.24 -5.37 -0.01 0.00 -1.51 0.00 0.00 37.83 30.70 1vba s LYS 9 CO 0.29 -2.28 1.74 0.08 -0.36 0.00 0.00 175.35 174.81 1vba s VAL 10 N 5.18 3.54 0.00 4.02 1.01 -1.26 -4.98 120.40 127.91 1vba s VAL 10 Ca 0.48 0.54 0.00 0.00 0.00 0.00 0.00 61.98 63.01 1vba s VAL 10 Cb 0.00 -3.73 0.00 0.00 0.00 0.00 0.00 36.38 32.65 1vba s VAL 10 CO -0.07 -0.47 0.00 0.61 0.00 0.00 0.00 175.10 175.17 1vba n GLY 11 N 5.37 1.14 3.63 4.51 0.00 -1.26 -4.80 105.19 113.78 1vba n GLY 11 Ca 0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1vba n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1vba s ALA 12 N -3.60 3.29 -0.14 4.61 0.00 -1.26 -5.00 121.76 119.66 1vba s ALA 12 Ca 0.00 0.70 -0.17 0.00 0.00 0.00 0.00 51.96 52.50 1vba s ALA 12 Cb 0.00 -3.87 -0.04 0.00 0.00 0.00 0.00 23.12 19.21 1vba s ALA 12 CO 0.00 -1.94 0.42 -1.01 0.00 0.00 0.00 175.76 173.23 1vba s HIS 13 N 5.37 3.48 0.74 0.00 3.76 -1.26 -5.10 115.29 122.28 1vba s HIS 13 Ca 0.78 0.78 -0.14 0.00 -0.15 0.00 0.00 55.06 56.33 1vba s HIS 13 Cb -0.30 -2.49 0.05 0.00 1.11 0.00 0.00 32.58 30.95 1vba s HIS 13 CO 0.32 0.17 1.17 -2.00 -0.85 0.00 0.00 174.74 173.55 1vba s GLU 14 N 0.67 2.12 -1.31 1.40 2.12 -1.26 -4.91 118.70 117.53 1vba s GLU 14 Ca 0.23 1.63 -0.12 0.00 0.36 0.00 0.00 54.97 57.06 1vba s GLU 14 Cb -0.14 -1.85 -0.05 0.00 0.26 0.00 0.00 34.13 32.35 1vba s GLU 14 CO 0.08 -1.82 2.42 0.09 -0.54 0.00 0.00 175.26 175.49 1vba n ASN 15 N -2.90 5.55 -0.02 -1.70 5.03 -1.26 -5.15 115.26 114.81 1vba n ASN 15 Ca 0.12 -2.63 -0.02 0.00 0.87 0.00 0.00 54.58 52.93 1vba n ASN 15 Cb 0.51 -1.44 -0.01 0.00 -1.02 0.00 0.00 39.78 37.82 1vba n ASN 15 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1vba n SER 16 N 5.09 0.53 0.00 6.41 7.64 -1.26 -5.39 113.62 126.64 1vba n SER 16 Ca 0.60 0.09 0.00 0.00 1.01 0.00 0.00 58.87 60.56 1vba n SER 16 Cb 0.29 -0.49 0.00 0.00 -1.01 0.00 0.00 64.21 63.00 1vba n SER 16 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1vba n SER 23 N -3.03 0.00 -4.66 6.43 2.88 -1.26 -5.27 113.62 108.72 1vba n SER 23 Ca -0.03 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.11 1vba n SER 23 Cb 0.13 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.52 1vba n SER 23 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1vba s THR 24 N -2.99 5.05 -0.12 2.46 -1.32 -1.26 -5.03 115.64 112.44 1vba s THR 24 Ca 0.00 1.08 -0.02 0.00 -1.21 0.00 0.00 61.69 61.55 1vba s THR 24 Cb 0.00 -3.90 -0.03 0.00 -1.51 0.00 0.00 72.50 67.06 1vba s THR 24 CO 0.00 0.14 -0.04 -0.63 -2.21 0.00 0.00 174.62 171.87 1vba s ILE 25 N 1.82 3.88 0.28 5.08 1.01 -1.26 -5.05 121.20 126.96 1vba s ILE 25 Ca 0.27 -0.39 0.08 0.00 0.00 0.00 0.00 60.65 60.61 1vba s ILE 25 Cb -0.16 -2.65 -0.04 0.00 0.01 0.00 0.00 42.46 39.62 1vba s ILE 25 CO 0.10 0.55 0.11 0.20 0.00 0.00 0.00 174.94 175.90 1vba s ASN 26 N -0.22 4.99 0.04 3.58 0.01 -1.26 -0.30 114.94 121.78 1vba s ASN 26 Ca 0.04 -0.50 0.03 0.00 -0.71 0.00 0.00 52.86 51.72 1vba s ASN 26 Cb -0.13 -1.05 -0.02 0.00 0.41 0.00 0.00 41.25 40.46 1vba s ASN 26 CO 0.02 -0.08 -0.10 -0.72 -1.51 0.00 0.00 177.10 174.71 1vba s TYR 27 N -2.27 0.90 -0.04 2.20 1.13 -0.02 -4.84 117.35 114.41 1vba s TYR 27 Ca 0.34 -0.42 -0.01 0.00 -1.41 0.00 0.00 57.07 55.57 1vba s TYR 27 Cb -0.06 -0.53 -0.04 0.00 -1.10 0.00 0.00 41.96 40.23 1vba s TYR 27 CO 0.23 -0.02 0.03 0.99 -2.51 0.00 0.00 175.55 174.27 1vba s THR 28 N -1.13 4.42 -0.02 -3.49 2.01 -1.26 -2.00 115.64 114.17 1vba s THR 28 Ca -0.05 -0.37 0.03 0.00 0.31 0.00 0.00 61.69 61.61 1vba s THR 28 Cb -0.09 -2.94 0.00 0.00 0.01 0.00 0.00 72.50 69.49 1vba s THR 28 CO 0.01 0.48 -0.10 -0.89 -0.69 0.00 0.00 174.62 173.43 1vba s THR 29 N -1.03 0.81 -0.06 -0.82 2.01 -0.15 -4.98 115.64 111.42 1vba s THR 29 Ca 0.18 -0.39 -0.01 0.00 0.31 0.00 0.00 61.69 61.78 1vba s THR 29 Cb -0.12 -0.72 0.03 0.00 0.01 0.00 0.00 72.50 71.70 1vba s THR 29 CO 0.08 0.25 -0.01 -0.63 -0.69 0.00 0.00 174.62 173.62 1vba s ILE 30 N 0.12 0.39 -0.12 1.82 1.01 -1.26 -0.49 121.20 122.66 1vba s ILE 30 Ca -0.02 0.06 -0.29 0.00 0.00 0.00 0.00 60.65 60.40 1vba s ILE 30 Cb -0.08 -0.51 -0.01 0.00 0.01 0.00 0.00 42.46 41.86 1vba s ILE 30 CO 0.00 0.24 1.13 0.20 0.00 0.00 0.00 174.94 176.51 1vba s ASN 31 N 1.64 7.09 0.20 3.58 0.01 -1.26 -4.93 114.94 121.27 1vba s ASN 31 Ca -0.00 1.63 0.23 0.00 -0.71 0.00 0.00 52.86 54.00 1vba s ASN 31 Cb -0.13 -2.55 0.00 0.00 0.41 0.00 0.00 41.25 38.98 1vba s ASN 31 CO -0.04 -0.60 1.04 -1.22 -1.51 0.00 0.00 177.10 174.78 1vba n TYR 32 N 5.64 0.94 -4.36 2.20 4.01 -1.26 -4.95 117.16 119.37 1vba n TYR 32 Ca 0.11 0.27 -0.30 0.00 -0.16 0.00 0.00 57.90 57.83 1vba n TYR 32 Cb 0.47 -0.94 -0.11 0.00 -0.31 0.00 0.00 39.34 38.44 1vba n TYR 32 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1vba s TYR 33 N -3.36 2.56 0.26 -0.72 2.02 -1.26 -5.04 117.35 111.81 1vba s TYR 33 Ca -0.00 -0.25 -0.02 0.00 -0.37 0.00 0.00 57.07 56.43 1vba s TYR 33 Cb 0.10 -1.38 0.33 0.00 -0.40 0.00 0.00 41.96 40.60 1vba s TYR 33 CO 0.79 0.37 1.75 -0.22 -1.57 0.00 0.00 175.55 176.67 1vba h LYS 34 N 3.88 0.78 -5.95 -0.62 3.64 -2.01 -3.43 116.57 112.86 1vba h LYS 34 Ca -0.49 -0.22 -0.58 0.00 -1.27 0.00 0.00 60.65 58.08 1vba h LYS 34 Cb 1.17 -0.09 -0.07 0.00 -0.41 0.00 0.00 32.23 32.83 1vba h LYS 34 CO 0.47 0.80 0.57 -0.51 -2.27 0.00 0.00 179.45 178.51 1vba s ASP 35 N -6.66 6.97 0.51 4.20 1.11 -1.26 -4.94 116.67 116.60 1vba s ASP 35 Ca -0.09 1.21 0.24 0.00 0.18 0.00 0.00 52.55 54.09 1vba s ASP 35 Cb 0.14 -2.48 1.33 0.00 1.07 0.00 0.00 42.92 42.98 1vba s ASP 35 CO 0.81 -0.54 1.95 0.77 1.18 0.00 0.00 175.17 179.35 1vba h SER 36 N 7.49 0.10 -0.39 0.27 4.64 -2.00 -0.92 113.55 122.74 1vba h SER 36 Ca -0.24 0.01 0.10 0.00 -0.47 0.00 0.00 61.79 61.19 1vba h SER 36 Cb 1.09 -0.01 -0.02 0.00 -0.31 0.00 0.00 62.40 63.15 1vba h SER 36 CO 0.90 0.05 0.27 0.00 -0.87 0.00 0.00 176.83 177.18 1vba h ALA 37 N 1.68 2.29 0.00 5.18 0.00 -1.97 -0.64 119.26 125.79 1vba h ALA 37 Ca 0.32 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1vba h ALA 37 Cb 1.12 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1vba h ALA 37 CO -0.04 -0.39 0.00 0.77 0.00 0.00 0.00 179.25 179.59 1vba h SER 38 N 0.06 0.00 -4.12 0.00 0.02 -1.55 -3.46 113.55 104.50 1vba h SER 38 Ca 0.18 0.00 -0.50 0.00 -0.84 0.00 0.00 61.79 60.64 1vba h SER 38 Cb 0.65 0.00 0.07 0.00 0.14 0.00 0.00 62.40 63.26 1vba h SER 38 CO -0.01 0.00 0.40 0.20 -1.14 0.00 0.00 176.83 176.28 1vba s ASN 39 N -5.37 5.71 1.11 3.07 0.02 -0.25 -5.00 114.94 114.24 1vba s ASN 39 Ca -0.01 2.05 -0.16 0.00 -1.02 0.00 0.00 52.86 53.72 1vba s ASN 39 Cb 0.10 -2.56 0.24 0.00 0.02 0.00 0.00 41.25 39.05 1vba s ASN 39 CO 0.48 -1.22 1.11 0.00 0.02 0.00 0.00 177.10 177.49 1vba s ALA 40 N -2.02 0.80 -0.21 0.60 0.00 -1.26 -4.99 121.76 114.68 1vba s ALA 40 Ca 0.69 -0.71 -0.20 0.00 0.00 0.00 0.00 51.96 51.74 1vba s ALA 40 Cb -0.21 -2.98 -0.03 0.00 0.00 0.00 0.00 23.12 19.91 1vba s ALA 40 CO 0.30 -3.23 0.59 0.00 0.00 0.00 0.00 175.76 173.41 1vba s ALA 41 N -3.03 3.55 0.52 0.00 0.00 -1.26 -4.97 121.76 116.58 1vba s ALA 41 Ca 0.69 -0.35 0.21 0.00 0.00 0.00 0.00 51.96 52.50 1vba s ALA 41 Cb -0.13 -2.92 1.41 0.00 0.00 0.00 0.00 23.12 21.48 1vba s ALA 41 CO 0.56 -0.56 2.15 1.03 0.00 0.00 0.00 175.76 178.95 1vba h SER 42 N 7.55 0.00 -1.40 0.00 0.87 -2.04 -3.47 113.55 115.07 1vba h SER 42 Ca -0.31 0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.09 1vba h SER 42 Cb 1.14 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 63.04 1vba h SER 42 CO 0.76 0.05 -0.14 0.29 -0.53 0.00 0.00 176.83 177.25 1vba n LYS 43 N -4.19 -1.29 -3.30 2.24 5.02 -1.26 -4.90 118.16 110.48 1vba n LYS 43 Ca -0.03 0.47 -0.46 0.00 -2.02 0.00 0.00 58.31 56.28 1vba n LYS 43 Cb 0.13 -4.53 -0.01 0.00 -0.02 0.00 0.00 35.03 30.61 1vba n LYS 43 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1vba s GLN 44 N -2.49 3.97 -0.07 1.97 -0.21 -1.26 -5.04 119.66 116.53 1vba s GLN 44 Ca 0.00 -2.87 0.01 0.00 0.02 0.00 0.00 55.36 52.51 1vba s GLN 44 Cb 0.00 -4.55 -0.03 0.00 1.00 0.00 0.00 33.01 29.43 1vba s GLN 44 CO 0.00 -1.30 -0.07 -0.51 -2.12 0.00 0.00 175.29 171.29 1vba s ASP 45 N 1.77 4.66 0.13 5.90 1.01 -1.26 -5.08 116.67 123.80 1vba s ASP 45 Ca 0.27 -0.02 -0.25 0.00 0.71 0.00 0.00 52.55 53.26 1vba s ASP 45 Cb -0.09 -1.17 -0.07 0.00 1.01 0.00 0.00 42.92 42.59 1vba s ASP 45 CO -0.08 0.36 0.78 -0.72 0.21 0.00 0.00 175.17 175.72 1vba s TYR 46 N -0.81 3.86 0.38 4.23 -0.85 -1.26 -5.06 117.35 117.83 1vba s TYR 46 Ca 0.12 1.60 0.03 0.00 -0.52 0.00 0.00 57.07 58.30 1vba s TYR 46 Cb -0.11 -2.79 -0.01 0.00 0.38 0.00 0.00 41.96 39.43 1vba s TYR 46 CO 0.01 0.44 0.55 -1.54 -1.52 0.00 0.00 175.55 173.50 1vba s SER 47 N -0.82 5.99 0.30 -0.18 1.04 -1.26 -5.12 113.70 113.64 1vba s SER 47 Ca 0.37 0.12 0.03 0.00 0.48 0.00 0.00 55.95 56.94 1vba s SER 47 Cb -0.22 -1.52 -0.04 0.00 0.10 0.00 0.00 66.02 64.34 1vba s SER 47 CO 0.26 -0.49 0.15 0.00 0.98 0.00 0.00 173.24 174.13 1vba s GLN 48 N -4.34 1.56 0.25 4.02 -2.07 -1.26 -5.13 119.66 112.69 1vba s GLN 48 Ca 0.45 -1.88 -0.30 0.00 -1.82 0.00 0.00 55.36 51.81 1vba s GLN 48 Cb -0.10 -0.11 -0.10 0.00 -1.09 0.00 0.00 33.01 31.62 1vba s GLN 48 CO 0.34 -0.43 1.34 0.34 -1.32 0.00 0.00 175.29 175.57 1vba s ASP 49 N -3.36 6.80 0.29 12.60 -1.08 -1.26 -4.94 116.67 125.72 1vba s ASP 49 Ca 0.36 2.54 0.25 0.00 -0.52 0.00 0.00 52.55 55.18 1vba s ASP 49 Cb 0.05 -2.62 1.03 0.00 -1.46 0.00 0.00 42.92 39.92 1vba s ASP 49 CO 0.17 -0.57 1.74 1.55 0.52 0.00 0.00 175.17 178.57 1vba h PRO 50 N 4.79 0.00 -0.77 4.34 0.13 -2.02 -3.40 132.00 135.08 1vba h PRO 50 Ca -0.46 0.00 0.22 0.00 -0.87 0.00 0.00 66.00 64.89 1vba h PRO 50 Cb 1.22 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.20 1vba h PRO 50 CO 0.75 0.00 0.04 0.43 -0.23 0.00 0.00 178.00 178.98 1vba n SER 51 N -2.32 -0.07 0.32 1.44 7.64 -1.26 -0.69 113.62 118.68 1vba n SER 51 Ca 0.02 1.31 0.21 0.00 1.01 0.00 0.00 58.87 61.41 1vba n SER 51 Cb 0.23 -0.48 1.05 0.00 -1.01 0.00 0.00 64.21 64.00 1vba n SER 51 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 1vba h LYS 52 N 0.00 0.00 0.00 1.43 2.10 -1.87 0.18 116.57 118.41 1vba h LYS 52 Ca 0.48 0.00 -0.30 0.00 -2.00 0.00 0.00 60.65 58.83 1vba h LYS 52 Cb 1.00 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 32.28 1vba h LYS 52 CO -0.72 0.00 -2.08 1.19 -2.00 0.00 0.00 179.45 175.84 1vba n PHE 53 N -3.05 0.00 0.09 0.07 3.72 0.14 -4.41 117.46 114.03 1vba n PHE 53 Ca -0.02 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.35 1vba n PHE 53 Cb 0.13 -0.71 -0.04 0.00 -0.94 0.00 0.00 39.48 37.92 1vba n PHE 53 CO 0.00 0.00 0.00 1.79 -0.05 0.00 0.00 176.76 178.50 1vba h THR 54 N -0.27 1.39 -1.83 4.37 1.35 -0.99 -3.40 112.91 113.55 1vba h THR 54 Ca -0.45 -2.90 -0.47 0.00 -0.55 0.00 0.00 66.41 62.03 1vba h THR 54 Cb 1.57 2.65 -0.40 0.00 -1.73 0.00 0.00 68.15 70.23 1vba h THR 54 CO -0.15 0.78 -1.12 -0.62 -0.25 0.00 0.00 175.52 174.16 1vba n GLU 55 N -3.34 1.35 -0.24 4.72 1.02 0.63 -4.99 120.64 119.80 1vba n GLU 55 Ca 0.01 -3.57 0.00 0.00 -0.02 0.00 0.00 57.16 53.58 1vba n GLU 55 Cb 0.84 -1.70 0.00 0.00 -0.02 0.00 0.00 31.44 30.56 1vba n GLU 55 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 1vba n PRO 56 N 0.13 0.73 -2.77 3.49 -0.04 -1.21 -4.79 135.00 130.55 1vba n PRO 56 Ca 0.23 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.33 1vba n PRO 56 Cb 0.66 -1.13 -0.06 0.00 -0.04 0.00 0.00 33.50 32.92 1vba n PRO 56 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1vba s LEU 57 N 0.00 4.25 0.03 1.53 1.43 -1.26 -4.98 118.68 119.68 1vba s LEU 57 Ca 0.00 1.83 -0.21 0.00 -1.03 0.00 0.00 54.13 54.72 1vba s LEU 57 Cb 0.00 -4.12 -0.16 0.00 0.03 0.00 0.00 46.19 41.94 1vba s LEU 57 CO 0.00 -0.16 1.31 0.50 0.23 0.00 0.00 176.35 178.24 1vba h LYS 58 N 2.89 0.31 -3.95 1.70 3.64 -2.05 -3.36 116.57 115.74 1vba h LYS 58 Ca -0.47 -0.17 -0.76 0.00 -1.27 0.00 0.00 60.65 57.97 1vba h LYS 58 Cb 1.19 0.01 -0.27 0.00 -0.41 0.00 0.00 32.23 32.76 1vba h LYS 58 CO 0.64 0.73 -0.10 -0.51 -2.27 0.00 0.00 179.45 177.94 1vba s ASP 59 N -6.10 6.32 -0.02 4.20 1.01 -1.26 -5.05 116.67 115.76 1vba s ASP 59 Ca -0.14 -2.33 -0.30 0.00 0.71 0.00 0.00 52.55 50.49 1vba s ASP 59 Cb 0.04 -2.15 -0.04 0.00 1.01 0.00 0.00 42.92 41.78 1vba s ASP 59 CO 0.74 -0.66 1.20 -0.69 0.21 0.00 0.00 175.17 175.97 1vba s VAL 60 N 0.75 4.21 -0.01 -1.27 1.01 -1.26 -5.02 120.40 118.81 1vba s VAL 60 Ca 0.12 1.56 0.02 0.00 0.00 0.00 0.00 61.98 63.67 1vba s VAL 60 Cb -0.19 -4.00 -0.03 0.00 0.00 0.00 0.00 36.38 32.15 1vba s VAL 60 CO -0.04 0.03 -0.02 -0.76 0.00 0.00 0.00 175.10 174.31 1vba s LEU 61 N 1.88 3.39 0.09 3.92 1.43 -1.26 -5.09 118.68 123.04 1vba s LEU 61 Ca 0.57 -0.04 -0.31 0.00 -1.03 0.00 0.00 54.13 53.32 1vba s LEU 61 Cb -0.26 -1.92 -0.08 0.00 0.03 0.00 0.00 46.19 43.97 1vba s LEU 61 CO 0.24 0.29 1.48 -0.51 0.23 0.00 0.00 176.35 178.09 1vba s ILE 62 N -1.02 3.20 0.65 -0.59 -1.16 -1.26 -4.94 121.20 116.08 1vba s ILE 62 Ca 0.18 0.78 0.19 0.00 -0.51 0.00 0.00 60.65 61.29 1vba s ILE 62 Cb -0.11 -3.50 0.21 0.00 0.61 0.00 0.00 42.46 39.67 1vba s ILE 62 CO 0.08 0.03 1.57 0.07 -2.81 0.00 0.00 174.94 173.88 1vba h LYS 63 N 7.35 0.00 -0.00 3.50 2.10 -2.00 -1.60 116.57 125.91 1vba h LYS 63 Ca -0.41 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.24 1vba h LYS 63 Cb 1.20 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.53 1vba h LYS 63 CO 0.90 0.00 -0.59 0.25 -2.00 0.00 0.00 179.45 178.01 1vba n THR 64 N -2.86 0.00 -2.80 0.07 -2.24 -1.26 -4.91 114.28 100.28 1vba n THR 64 Ca 0.01 -0.03 -0.24 0.00 -2.27 0.00 0.00 64.05 61.52 1vba n THR 64 Cb 0.69 0.49 0.02 0.00 -2.10 0.00 0.00 70.33 69.42 1vba n THR 64 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1vba s ALA 65 N -2.92 3.61 0.07 6.98 0.00 -0.60 -5.05 121.76 123.85 1vba s ALA 65 Ca 0.12 -0.93 -0.31 0.00 0.00 0.00 0.00 51.96 50.84 1vba s ALA 65 Cb 0.17 -2.29 -0.08 0.00 0.00 0.00 0.00 23.12 20.93 1vba s ALA 65 CO 0.71 -0.50 1.49 -1.25 0.00 0.00 0.00 175.76 176.21 1vba s PRO 66 N -4.69 4.26 0.39 0.00 0.04 -1.26 -4.89 135.00 128.85 1vba s PRO 66 Ca 0.50 2.15 0.09 0.00 0.04 0.00 0.00 61.00 63.78 1vba s PRO 66 Cb -0.10 -3.43 0.86 0.00 0.04 0.00 0.00 34.50 31.87 1vba s PRO 66 CO 0.40 -0.58 1.98 0.00 0.04 0.00 0.00 177.00 178.84 1vba h ALA 67 N 7.53 1.81 -3.31 8.56 0.00 -1.94 -3.38 119.26 128.52 1vba h ALA 67 Ca -0.41 -0.02 -0.66 0.00 0.00 0.00 0.00 54.91 53.82 1vba h ALA 67 Cb 1.20 -0.15 -0.28 0.00 0.00 0.00 0.00 17.79 18.55 1vba h ALA 67 CO 0.90 0.08 -0.79 -0.51 0.00 0.00 0.00 179.25 178.93 1vba s LEU 68 N -9.55 2.56 0.00 0.00 1.43 -1.26 -5.07 118.68 106.79 1vba s LEU 68 Ca -0.09 -0.39 0.00 0.00 -1.03 0.00 0.00 54.13 52.62 1vba s LEU 68 Cb 0.19 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.85 1vba s LEU 68 CO 0.76 0.15 0.00 -3.20 0.23 0.00 0.00 176.35 174.29