#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j80 h TYR 25 N 0.00 0.51 -0.24 1.20 3.20 -1.98 -0.10 116.97 119.56 1j80 h TYR 25 Ca 0.00 0.03 -0.05 0.00 3.14 0.00 0.00 58.73 61.85 1j80 h TYR 25 Cb 0.00 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.14 1j80 h TYR 25 CO 0.00 0.12 -0.05 0.00 -1.64 0.00 0.00 178.16 176.58 1j80 h ASN 27 N 0.21 0.80 0.17 0.00 2.35 -1.82 -1.07 115.58 116.23 1j80 h ASN 27 Ca 0.06 -0.12 -0.01 0.00 -0.55 0.00 0.00 56.30 55.68 1j80 h ASN 27 Cb 0.51 -0.21 0.00 0.00 0.05 0.00 0.00 38.32 38.68 1j80 h ASN 27 CO 0.02 0.70 -0.08 1.56 -1.65 0.00 0.00 177.43 177.98 1j80 h GLN 28 N 0.85 -0.22 -0.40 0.81 4.20 -0.89 -2.85 115.11 116.62 1j80 h GLN 28 Ca 0.22 0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.90 1j80 h GLN 28 Cb 0.09 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.91 1j80 h GLN 28 CO -0.03 0.09 0.10 1.98 -0.67 0.00 0.00 178.83 180.31 1j80 h MET 29 N -0.54 0.63 -0.79 1.46 4.05 -0.64 -1.14 114.93 117.96 1j80 h MET 29 Ca -0.02 -0.15 0.02 0.00 -0.28 0.00 0.00 59.70 59.27 1j80 h MET 29 Cb 0.41 -0.08 -0.04 0.00 -0.80 0.00 0.00 31.60 31.08 1j80 h MET 29 CO 0.04 0.65 0.52 0.52 0.23 0.00 0.00 176.91 178.86 1j80 h MET 30 N 0.49 1.00 0.62 0.39 2.86 -1.29 -0.55 114.93 118.46 1j80 h MET 30 Ca 0.13 -0.06 -0.03 0.00 -2.06 0.00 0.00 59.70 57.67 1j80 h MET 30 Cb 0.29 -0.23 0.01 0.00 0.06 0.00 0.00 31.60 31.73 1j80 h MET 30 CO -0.00 0.66 -0.30 -0.22 1.06 0.00 0.00 176.91 178.12 1j80 h LYS 31 N 1.03 -0.80 -0.60 1.72 1.63 -1.35 0.19 116.57 118.40 1j80 h LYS 31 Ca 0.30 0.05 0.11 0.00 -0.85 0.00 0.00 60.65 60.27 1j80 h LYS 31 Cb -0.07 0.18 -0.04 0.00 -0.60 0.00 0.00 32.23 31.71 1j80 h LYS 31 CO -0.08 -0.48 0.40 0.66 -3.45 0.00 0.00 179.45 176.50 1j80 h SER 32 N -1.08 0.30 -0.11 4.20 4.64 -1.10 0.27 113.55 120.67 1j80 h SER 32 Ca -0.08 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.24 1j80 h SER 32 Cb 0.68 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.72 1j80 h SER 32 CO 0.14 0.18 0.00 0.54 -0.87 0.00 0.00 176.83 176.82 1j80 n ARG 33 N -4.46 1.43 -1.77 4.77 5.12 -0.22 -4.85 116.66 116.67 1j80 n ARG 33 Ca 0.10 -0.47 -0.17 0.00 -1.93 0.00 0.00 57.85 55.38 1j80 n ARG 33 Cb 0.43 -1.31 -0.05 0.00 -1.16 0.00 0.00 32.46 30.37 1j80 n ARG 33 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1j80 n ASN 34 N -0.04 -5.07 0.04 0.55 4.05 0.09 -4.89 115.26 109.98 1j80 n ASN 34 Ca 0.04 0.28 -0.11 0.00 0.45 0.00 0.00 54.58 55.24 1j80 n ASN 34 Cb 0.23 -4.11 -0.13 0.00 1.23 0.00 0.00 39.78 36.99 1j80 n ASN 34 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 1j80 h LEU 35 N 0.00 0.16 -2.88 1.20 3.38 -0.77 -3.37 115.31 113.02 1j80 h LEU 35 Ca -0.37 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.37 1j80 h LEU 35 Cb 1.18 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.87 1j80 h LEU 35 CO 0.51 1.18 -0.18 0.35 0.09 0.00 0.00 178.44 180.39 1j80 n THR 36 N -3.31 1.66 0.11 0.22 -2.24 -1.15 -4.37 114.28 105.20 1j80 n THR 36 Ca -0.11 -2.13 -0.01 0.00 -2.27 0.00 0.00 64.05 59.52 1j80 n THR 36 Cb 1.01 -0.11 0.26 0.00 -2.10 0.00 0.00 70.33 69.39 1j80 n THR 36 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1j80 h LYS 37 N 0.21 0.20 0.00 -0.78 1.57 -1.84 -3.29 116.57 112.64 1j80 h LYS 37 Ca -0.01 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1j80 h LYS 37 Cb 1.08 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.38 1j80 h LYS 37 CO 0.00 0.55 -0.02 -0.40 -0.57 0.00 0.00 179.45 179.01 1j80 n ASP 38 N -4.06 1.68 0.00 0.86 5.68 -1.26 -5.07 116.55 114.37 1j80 n ASP 38 Ca -0.01 -2.07 0.00 0.00 -0.50 0.00 0.00 54.79 52.21 1j80 n ASP 38 Cb 0.44 -0.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.33 1j80 n ASP 38 CO 0.00 0.00 0.00 -2.11 -1.33 0.00 0.00 177.20 173.76 1j80 n ARG 39 N -0.59 -1.62 -3.78 0.11 1.85 -1.24 -5.13 116.66 106.27 1j80 n ARG 39 Ca 0.03 0.00 -0.37 0.00 -1.00 0.00 0.00 57.85 56.51 1j80 n ARG 39 Cb 0.39 0.00 -0.13 0.00 -1.05 0.00 0.00 32.46 31.67 1j80 n ARG 39 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1j80 s LYS 41 N 1.45 4.31 0.25 0.00 2.20 -1.26 -4.93 119.74 121.75 1j80 s LYS 41 Ca 0.01 1.65 -0.04 0.00 -0.36 0.00 0.00 55.97 57.23 1j80 s LYS 41 Cb -0.18 -3.64 0.39 0.00 -1.51 0.00 0.00 37.83 32.90 1j80 s LYS 41 CO 0.02 -0.55 1.84 -1.35 -0.36 0.00 0.00 175.35 174.95 1j80 h PRO 42 N 7.72 0.89 -2.70 4.03 0.11 -1.97 -3.42 132.00 136.66 1j80 h PRO 42 Ca -0.31 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 65.65 1j80 h PRO 42 Cb 1.14 -0.20 -0.20 0.00 0.11 0.00 0.00 31.00 31.85 1j80 h PRO 42 CO 0.92 0.59 -0.13 0.54 -0.21 0.00 0.00 178.00 179.71 1j80 s VAL 43 N -6.04 0.04 -0.28 3.15 0.11 -1.26 -1.23 120.40 114.89 1j80 s VAL 43 Ca -0.12 -0.31 -0.18 0.00 -2.93 0.00 0.00 61.98 58.44 1j80 s VAL 43 Cb 0.19 -0.73 0.11 0.00 -1.53 0.00 0.00 36.38 34.43 1j80 s VAL 43 CO 0.79 -0.17 0.87 0.21 -3.33 0.00 0.00 175.10 173.48 1j80 s ASN 44 N -1.19 -0.65 -0.02 3.54 2.47 -0.55 -5.02 114.94 113.51 1j80 s ASN 44 Ca -0.12 1.10 -0.02 0.00 0.42 0.00 0.00 52.86 54.24 1j80 s ASN 44 Cb -0.04 1.23 -0.04 0.00 -1.45 0.00 0.00 41.25 40.95 1j80 s ASN 44 CO 0.06 -0.18 0.12 -0.89 -3.72 0.00 0.00 177.10 172.49 1j80 s THR 45 N 1.14 5.06 -0.07 -5.21 2.01 -1.26 -1.56 115.64 115.75 1j80 s THR 45 Ca -0.06 -0.23 0.04 0.00 0.31 0.00 0.00 61.69 61.74 1j80 s THR 45 Cb -0.04 -3.31 -0.02 0.00 0.01 0.00 0.00 72.50 69.14 1j80 s THR 45 CO -0.13 0.39 -0.19 -0.36 -0.69 0.00 0.00 174.62 173.63 1j80 s PHE 46 N -1.21 2.60 -0.22 4.92 0.08 -0.41 -4.96 117.98 118.78 1j80 s PHE 46 Ca 0.23 -0.55 -0.07 0.00 0.12 0.00 0.00 56.93 56.67 1j80 s PHE 46 Cb -0.12 -1.67 -0.03 0.00 -0.57 0.00 0.00 43.02 40.63 1j80 s PHE 46 CO 0.14 -0.10 0.05 0.08 -0.10 0.00 0.00 175.22 175.28 1j80 s VAL 47 N -0.20 4.26 -0.42 -0.44 1.01 -1.26 -1.20 120.40 122.14 1j80 s VAL 47 Ca -0.01 -0.20 0.02 0.00 0.00 0.00 0.00 61.98 61.78 1j80 s VAL 47 Cb -0.13 -2.96 0.49 0.00 0.00 0.00 0.00 36.38 33.78 1j80 s VAL 47 CO 0.03 0.38 1.84 1.41 0.00 0.00 0.00 175.10 178.77 1j80 n HIS 48 N 4.51 2.56 -3.89 5.22 -0.00 -0.49 -4.90 115.22 118.23 1j80 n HIS 48 Ca -0.17 -1.94 -0.22 0.00 -0.00 0.00 0.00 57.72 55.40 1j80 n HIS 48 Cb 0.52 -0.97 -0.05 0.00 -0.00 0.00 0.00 29.99 29.49 1j80 n HIS 48 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.34 175.13 1j80 s GLU 49 N -2.83 2.55 0.74 -0.41 0.41 -1.26 -4.86 118.70 113.03 1j80 s GLU 49 Ca 0.49 -1.44 -0.13 0.00 -0.41 0.00 0.00 54.97 53.47 1j80 s GLU 49 Cb 0.40 -2.33 0.04 0.00 -1.78 0.00 0.00 34.13 30.46 1j80 s GLU 49 CO 0.06 0.05 1.14 -1.54 -0.49 0.00 0.00 175.26 174.48 1j80 s SER 50 N -3.96 4.44 0.28 -0.19 1.04 -1.26 -4.88 113.70 109.17 1j80 s SER 50 Ca 0.41 2.09 0.01 0.00 0.48 0.00 0.00 55.95 58.93 1j80 s SER 50 Cb -0.04 -2.56 0.42 0.00 0.10 0.00 0.00 66.02 63.94 1j80 s SER 50 CO 0.25 -2.08 1.78 0.25 0.98 0.00 0.00 173.24 174.42 1j80 h LEU 51 N -0.55 0.63 -0.73 2.42 5.85 -1.99 -2.44 115.31 118.51 1j80 h LEU 51 Ca -0.46 -0.16 -0.02 0.00 0.84 0.00 0.00 57.88 58.08 1j80 h LEU 51 Cb 1.26 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 42.09 1j80 h LEU 51 CO 0.51 0.74 0.38 0.00 -0.34 0.00 0.00 178.44 179.73 1j80 h ALA 52 N 1.33 0.94 0.00 1.25 0.00 -1.99 -0.66 119.26 120.13 1j80 h ALA 52 Ca 0.12 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1j80 h ALA 52 Cb 0.47 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1j80 h ALA 52 CO 0.02 0.48 -0.39 -0.44 0.00 0.00 0.00 179.25 178.92 1j80 h ASP 53 N 1.02 0.00 0.80 0.00 3.32 -1.86 -2.33 116.42 117.37 1j80 h ASP 53 Ca 0.26 0.00 -0.24 0.00 0.02 0.00 0.00 57.03 57.06 1j80 h ASP 53 Cb 0.07 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.60 1j80 h ASP 53 CO -0.04 0.39 -1.18 0.58 -1.72 0.00 0.00 179.24 177.28 1j80 h VAL 54 N 0.00 1.53 0.00 -1.35 2.07 -1.05 -3.24 116.25 114.21 1j80 h VAL 54 Ca -0.00 -3.21 -0.09 0.00 0.82 0.00 0.00 66.70 64.22 1j80 h VAL 54 Cb 0.83 2.83 -0.01 0.00 -1.52 0.00 0.00 31.29 33.42 1j80 h VAL 54 CO 0.05 0.90 -0.44 1.56 0.02 0.00 0.00 177.57 179.66 1j80 h GLN 55 N 0.03 0.00 0.00 1.57 4.20 -0.99 -2.89 115.11 117.03 1j80 h GLN 55 Ca -0.09 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.62 1j80 h GLN 55 Cb 1.87 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.65 1j80 h GLN 55 CO 0.15 0.44 0.00 0.00 -0.67 0.00 0.00 178.83 178.75 1j80 h ALA 56 N 1.56 1.00 0.00 3.87 0.00 -1.44 -2.72 119.26 121.53 1j80 h ALA 56 Ca -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1j80 h ALA 56 Cb 0.87 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.66 1j80 h ALA 56 CO 0.06 0.00 -0.13 0.28 0.00 0.00 0.00 179.25 179.46 1j80 h VAL 57 N 0.00 0.46 0.00 0.00 2.07 -1.62 -2.71 116.25 114.45 1j80 h VAL 57 Ca 0.00 -0.66 0.00 0.00 0.82 0.00 0.00 66.70 66.86 1j80 h VAL 57 Cb 0.35 1.46 0.00 0.00 -1.52 0.00 0.00 31.29 31.58 1j80 h VAL 57 CO 0.00 0.13 0.00 0.00 0.02 0.00 0.00 177.57 177.72 1j80 n SER 59 N -1.10 1.47 0.00 0.00 3.41 -1.02 -5.02 113.62 111.35 1j80 n SER 59 Ca 0.07 -2.50 0.00 0.00 -0.26 0.00 0.00 58.87 56.19 1j80 n SER 59 Cb 0.06 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 63.73 1j80 n SER 59 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1j80 n GLN 60 N -0.81 0.26 -2.49 4.33 6.02 -0.44 -5.00 117.38 119.25 1j80 n GLN 60 Ca 0.08 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.64 1j80 n GLN 60 Cb 0.60 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.84 1j80 n GLN 60 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 1j80 s LYS 61 N 3.75 3.92 -0.00 -1.09 2.47 -1.06 -4.91 119.74 122.82 1j80 s LYS 61 Ca 0.00 1.13 -0.30 0.00 -1.56 0.00 0.00 55.97 55.24 1j80 s LYS 61 Cb 0.00 -3.85 -0.04 0.00 -1.46 0.00 0.00 37.83 32.48 1j80 s LYS 61 CO 0.00 -1.11 1.09 1.21 0.16 0.00 0.00 175.35 176.71 1j80 s ASN 62 N 2.53 7.20 0.20 1.43 3.04 -1.26 -0.08 114.94 128.00 1j80 s ASN 62 Ca 0.53 1.79 -0.02 0.00 0.04 0.00 0.00 52.86 55.20 1j80 s ASN 62 Cb -0.15 -2.57 -0.04 0.00 -1.54 0.00 0.00 41.25 36.96 1j80 s ASN 62 CO 0.22 -0.41 0.17 0.68 -3.04 0.00 0.00 177.10 174.72 1j80 s VAL 63 N 1.34 0.01 0.01 -5.21 -7.23 -0.21 -4.93 120.40 104.18 1j80 s VAL 63 Ca 0.55 -1.92 -0.20 0.00 -1.81 0.00 0.00 61.98 58.60 1j80 s VAL 63 Cb -0.24 -2.43 -0.06 0.00 0.56 0.00 0.00 36.38 34.21 1j80 s VAL 63 CO 0.26 -0.03 0.58 0.00 -0.31 0.00 0.00 175.10 175.60 1j80 s ALA 64 N -4.13 3.52 0.97 1.32 0.00 -1.26 -3.02 121.76 119.16 1j80 s ALA 64 Ca 0.36 0.01 -0.12 0.00 0.00 0.00 0.00 51.96 52.21 1j80 s ALA 64 Cb 0.06 -2.70 0.17 0.00 0.00 0.00 0.00 23.12 20.65 1j80 s ALA 64 CO 0.11 0.22 1.09 0.00 0.00 0.00 0.00 175.76 177.18 1j80 h LYS 66 N -1.88 0.23 0.00 0.00 2.10 -1.92 -1.32 116.57 113.77 1j80 h LYS 66 Ca -0.52 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.12 1j80 h LYS 66 Cb 1.30 -0.05 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 1j80 h LYS 66 CO 0.52 0.15 0.00 0.27 -2.00 0.00 0.00 179.45 178.39 1j80 n ASN 67 N -4.51 0.00 0.00 7.07 6.94 -1.26 -4.86 115.26 118.64 1j80 n ASN 67 Ca -0.00 0.28 0.00 0.00 -0.02 0.00 0.00 54.58 54.83 1j80 n ASN 67 Cb 0.08 -0.41 0.00 0.00 -2.36 0.00 0.00 39.78 37.09 1j80 n ASN 67 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1j80 n GLY 68 N 0.61 2.33 3.69 4.83 0.00 -0.50 -5.08 105.19 111.07 1j80 n GLY 68 Ca 0.07 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.77 1j80 n GLY 68 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1j80 s GLN 69 N -0.58 1.35 -0.02 1.61 -1.52 -1.26 -4.63 119.66 114.61 1j80 s GLN 69 Ca 0.00 1.59 0.03 0.00 -1.95 0.00 0.00 55.36 55.03 1j80 s GLN 69 Cb 0.00 -1.76 0.05 0.00 -0.22 0.00 0.00 33.01 31.08 1j80 s GLN 69 CO 0.00 -2.39 0.97 0.25 -0.25 0.00 0.00 175.29 173.86 1j80 n THR 70 N -3.83 1.01 -0.47 -0.19 -2.24 -1.26 0.15 114.28 107.45 1j80 n THR 70 Ca 0.12 -1.07 -0.15 0.00 -2.27 0.00 0.00 64.05 60.68 1j80 n THR 70 Cb 0.52 0.43 0.07 0.00 -2.10 0.00 0.00 70.33 69.25 1j80 n THR 70 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1j80 n ASN 71 N -0.59 4.64 -4.74 3.42 6.94 -1.26 -4.56 115.26 119.12 1j80 n ASN 71 Ca 0.03 -2.96 -0.29 0.00 -0.02 0.00 0.00 54.58 51.34 1j80 n ASN 71 Cb 0.36 -0.82 -0.07 0.00 -2.36 0.00 0.00 39.78 36.88 1j80 n ASN 71 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1j80 s TYR 73 N -1.50 0.30 -0.15 0.00 2.02 0.30 -1.05 117.35 117.27 1j80 s TYR 73 Ca 0.28 -0.01 -0.08 0.00 -0.37 0.00 0.00 57.07 56.90 1j80 s TYR 73 Cb -0.11 -0.35 -0.04 0.00 -0.40 0.00 0.00 41.96 41.05 1j80 s TYR 73 CO 0.21 -0.10 0.11 -1.14 -1.57 0.00 0.00 175.55 173.05 1j80 s GLN 74 N 0.77 3.74 0.30 -0.62 0.74 0.89 -1.74 119.66 123.73 1j80 s GLN 74 Ca -0.08 -0.23 -0.29 0.00 0.05 0.00 0.00 55.36 54.81 1j80 s GLN 74 Cb -0.11 -3.23 -0.10 0.00 1.10 0.00 0.00 33.01 30.68 1j80 s GLN 74 CO -0.01 0.51 1.15 -1.54 -0.55 0.00 0.00 175.29 174.85 1j80 s SER 75 N -0.28 7.12 0.17 6.67 1.04 -0.51 -2.58 113.70 125.33 1j80 s SER 75 Ca 0.10 2.38 -0.14 0.00 0.48 0.00 0.00 55.95 58.77 1j80 s SER 75 Cb -0.12 -2.63 0.12 0.00 0.10 0.00 0.00 66.02 63.49 1j80 s SER 75 CO 0.01 -0.26 1.79 1.88 0.98 0.00 0.00 173.24 177.64 1j80 h TYR 76 N 3.66 0.45 -1.41 5.02 0.05 -1.96 -3.43 116.97 119.34 1j80 h TYR 76 Ca -0.47 0.02 -0.53 0.00 0.05 0.00 0.00 58.73 57.80 1j80 h TYR 76 Cb 1.22 -0.13 -0.05 0.00 1.01 0.00 0.00 36.73 38.77 1j80 h TYR 76 CO 0.58 0.23 -0.41 -1.54 -1.05 0.00 0.00 178.16 175.97 1j80 s SER 77 N -5.49 4.78 0.46 3.88 1.04 -1.26 -5.06 113.70 112.06 1j80 s SER 77 Ca -0.13 -0.92 -0.17 0.00 0.48 0.00 0.00 55.95 55.21 1j80 s SER 77 Cb 0.13 -0.41 -0.09 0.00 0.10 0.00 0.00 66.02 65.76 1j80 s SER 77 CO 0.73 -0.68 0.93 0.42 0.98 0.00 0.00 173.24 175.62 1j80 s THR 78 N -2.56 4.53 0.09 2.02 -4.23 -1.26 -4.41 115.64 109.82 1j80 s THR 78 Ca 0.44 1.21 0.05 0.00 -1.18 0.00 0.00 61.69 62.21 1j80 s THR 78 Cb -0.01 -3.68 -0.03 0.00 1.34 0.00 0.00 72.50 70.13 1j80 s THR 78 CO 0.25 -0.51 -0.13 -0.04 -0.54 0.00 0.00 174.62 173.65 1j80 s MET 79 N -3.68 0.87 -0.04 3.99 -1.94 0.11 -4.81 119.30 113.80 1j80 s MET 79 Ca 0.59 -1.06 -0.30 0.00 -1.71 0.00 0.00 55.69 53.21 1j80 s MET 79 Cb -0.10 -0.77 -0.04 0.00 2.01 0.00 0.00 34.83 35.93 1j80 s MET 79 CO 0.24 0.16 1.28 0.45 -0.01 0.00 0.00 175.02 177.14 1j80 s SER 80 N -2.05 6.97 0.05 3.03 0.15 -1.26 -1.49 113.70 119.10 1j80 s SER 80 Ca 0.02 1.92 -0.05 0.00 0.70 0.00 0.00 55.95 58.54 1j80 s SER 80 Cb -0.07 -2.56 -0.02 0.00 -1.71 0.00 0.00 66.02 61.66 1j80 s SER 80 CO 0.02 -0.65 0.09 0.27 1.20 0.00 0.00 173.24 174.17 1j80 s ILE 81 N 2.37 0.16 -0.14 6.45 -4.36 0.60 -1.39 121.20 124.89 1j80 s ILE 81 Ca 0.59 -1.30 0.00 0.00 -0.26 0.00 0.00 60.65 59.68 1j80 s ILE 81 Cb -0.27 -1.17 0.02 0.00 1.25 0.00 0.00 42.46 42.29 1j80 s ILE 81 CO 0.23 -0.72 -0.13 -0.89 0.24 0.00 0.00 174.94 173.67 1j80 s THR 82 N -3.28 1.47 -0.09 8.37 2.01 -0.34 -0.27 115.64 123.51 1j80 s THR 82 Ca 0.01 -0.58 -0.20 0.00 0.31 0.00 0.00 61.69 61.23 1j80 s THR 82 Cb 0.03 -1.39 -0.04 0.00 0.01 0.00 0.00 72.50 71.11 1j80 s THR 82 CO -0.08 0.44 0.54 -0.62 -0.69 0.00 0.00 174.62 174.22 1j80 s ASP 83 N 1.44 6.79 -0.25 3.53 -1.08 0.68 -1.29 116.67 126.48 1j80 s ASP 83 Ca 0.03 0.95 -0.00 0.00 -0.52 0.00 0.00 52.55 53.01 1j80 s ASP 83 Cb -0.13 -2.32 0.04 0.00 -1.46 0.00 0.00 42.92 39.04 1j80 s ASP 83 CO -0.09 -0.01 -0.09 0.00 0.52 0.00 0.00 175.17 175.51 1j80 s ARG 85 N 1.25 2.35 0.54 0.00 3.52 -0.91 -1.48 118.95 124.22 1j80 s ARG 85 Ca -0.02 -0.69 -0.21 0.00 -0.13 0.00 0.00 55.73 54.68 1j80 s ARG 85 Cb -0.17 -1.87 -0.05 0.00 -1.56 0.00 0.00 34.95 31.29 1j80 s ARG 85 CO -0.05 0.17 1.27 -2.00 -0.81 0.00 0.00 175.30 173.87 1j80 s GLU 86 N 0.32 3.21 0.66 5.12 2.12 -0.37 0.53 118.70 130.30 1j80 s GLU 86 Ca -0.13 2.01 -0.05 0.00 0.36 0.00 0.00 54.97 57.16 1j80 s GLU 86 Cb -0.16 -2.19 0.05 0.00 0.26 0.00 0.00 34.13 32.09 1j80 s GLU 86 CO 0.06 -1.06 0.96 0.95 -0.54 0.00 0.00 175.26 175.62 1j80 s THR 87 N -1.44 2.62 0.33 -1.70 -4.23 -0.56 -4.80 115.64 105.87 1j80 s THR 87 Ca 0.72 -0.27 0.33 0.00 -1.18 0.00 0.00 61.69 61.29 1j80 s THR 87 Cb -0.35 -3.10 0.36 0.00 1.34 0.00 0.00 72.50 70.75 1j80 s THR 87 CO 0.40 -0.10 2.09 1.23 -0.54 0.00 0.00 174.62 177.70 1j80 h GLY 88 N -0.41 0.00 1.79 3.99 0.00 -1.95 -2.72 103.07 103.76 1j80 h GLY 88 Ca -0.44 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 46.80 1j80 h GLY 88 CO 0.59 0.00 -0.56 1.48 0.00 0.00 0.00 176.54 178.05 1j80 h SER 89 N 0.00 0.00 -2.54 0.19 4.64 -1.95 -3.47 113.55 110.41 1j80 h SER 89 Ca -0.00 0.00 -0.58 0.00 -0.47 0.00 0.00 61.79 60.74 1j80 h SER 89 Cb 0.36 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 62.53 1j80 h SER 89 CO 0.01 0.37 0.68 -0.24 -0.87 0.00 0.00 176.83 176.78 1j80 n SER 90 N -3.11 2.88 -3.66 4.97 2.88 -1.03 -4.99 113.62 111.57 1j80 n SER 90 Ca 0.01 1.12 -0.07 0.00 -1.33 0.00 0.00 58.87 58.60 1j80 n SER 90 Cb 0.69 -1.43 -0.08 0.00 -0.75 0.00 0.00 64.21 62.65 1j80 n SER 90 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1j80 s LYS 91 N 0.04 0.54 0.35 -1.46 2.20 -1.03 -4.91 119.74 115.48 1j80 s LYS 91 Ca 0.72 1.11 -0.27 0.00 -0.36 0.00 0.00 55.97 57.17 1j80 s LYS 91 Cb -0.66 0.23 -0.12 0.00 -1.51 0.00 0.00 37.83 35.77 1j80 s LYS 91 CO 0.46 -0.17 1.17 0.98 -0.36 0.00 0.00 175.35 177.42 1j80 n TYR 92 N 4.62 1.82 1.67 4.03 9.36 -1.26 -0.03 117.16 137.37 1j80 n TYR 92 Ca -0.18 0.58 0.15 0.00 3.32 0.00 0.00 57.90 61.77 1j80 n TYR 92 Cb 0.55 -2.34 0.83 0.00 -0.63 0.00 0.00 39.34 37.75 1j80 n TYR 92 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 1j80 n PRO 93 N 0.45 0.73 -3.03 2.98 -0.04 -1.26 -4.97 135.00 129.85 1j80 n PRO 93 Ca 0.07 0.01 -0.44 0.00 -0.04 0.00 0.00 63.50 63.10 1j80 n PRO 93 Cb 0.36 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 1j80 n PRO 93 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1j80 n ASN 94 N -1.11 5.58 -4.78 3.54 3.02 0.95 -5.02 115.26 117.45 1j80 n ASN 94 Ca 0.19 -3.11 -0.37 0.00 -0.03 0.00 0.00 54.58 51.26 1j80 n ASN 94 Cb 0.15 -1.42 -0.03 0.00 -0.61 0.00 0.00 39.78 37.87 1j80 n ASN 94 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1j80 s ALA 96 N -1.58 0.81 0.08 0.00 0.00 -1.26 -4.93 121.76 114.88 1j80 s ALA 96 Ca 0.58 -0.17 0.08 0.00 0.00 0.00 0.00 51.96 52.45 1j80 s ALA 96 Cb -0.25 -0.42 -0.03 0.00 0.00 0.00 0.00 23.12 22.42 1j80 s ALA 96 CO 0.31 0.05 -0.21 0.71 0.00 0.00 0.00 175.76 176.61 1j80 s TYR 97 N 0.72 1.84 -0.19 0.00 2.02 -1.26 -1.50 117.35 118.98 1j80 s TYR 97 Ca -0.11 -0.40 -0.07 0.00 -0.37 0.00 0.00 57.07 56.12 1j80 s TYR 97 Cb -0.14 -1.05 -0.04 0.00 -0.40 0.00 0.00 41.96 40.33 1j80 s TYR 97 CO 0.01 0.16 0.05 0.21 -1.57 0.00 0.00 175.55 174.42 1j80 s LYS 98 N -1.58 3.91 -0.34 -0.62 2.20 0.19 -4.83 119.74 118.67 1j80 s LYS 98 Ca 0.07 -0.37 -0.16 0.00 -0.36 0.00 0.00 55.97 55.15 1j80 s LYS 98 Cb -0.09 -3.20 -0.01 0.00 -1.51 0.00 0.00 37.83 33.02 1j80 s LYS 98 CO 0.03 0.22 0.41 0.99 -0.36 0.00 0.00 175.35 176.65 1j80 s THR 99 N 0.50 5.12 -0.29 3.43 2.01 -1.26 -2.15 115.64 122.99 1j80 s THR 99 Ca 0.02 0.15 0.03 0.00 0.31 0.00 0.00 61.69 62.20 1j80 s THR 99 Cb -0.13 -3.87 0.08 0.00 0.01 0.00 0.00 72.50 68.59 1j80 s THR 99 CO 0.01 -0.13 -0.02 -0.89 -0.69 0.00 0.00 174.62 172.90 1j80 s THR 100 N 2.14 2.04 0.15 -0.82 2.01 -0.51 -4.98 115.64 115.67 1j80 s THR 100 Ca 0.14 -1.87 -0.23 0.00 0.31 0.00 0.00 61.69 60.04 1j80 s THR 100 Cb -0.16 -2.34 -0.08 0.00 0.01 0.00 0.00 72.50 69.93 1j80 s THR 100 CO 0.12 -0.32 0.72 -1.58 -0.69 0.00 0.00 174.62 172.86 1j80 s GLN 101 N 1.09 4.44 0.29 4.92 2.00 -1.26 -0.23 119.66 130.91 1j80 s GLN 101 Ca 0.01 1.02 -0.20 0.00 -2.00 0.00 0.00 55.36 54.19 1j80 s GLN 101 Cb -0.19 -3.21 0.03 0.00 0.80 0.00 0.00 33.01 30.44 1j80 s GLN 101 CO -0.08 0.57 0.76 0.00 -0.50 0.00 0.00 175.29 176.04 1j80 s ALA 102 N -1.19 -1.15 -0.26 1.58 0.00 0.63 -4.97 121.76 116.40 1j80 s ALA 102 Ca 0.35 -0.38 0.01 0.00 0.00 0.00 0.00 51.96 51.94 1j80 s ALA 102 Cb -0.21 0.79 0.07 0.00 0.00 0.00 0.00 23.12 23.77 1j80 s ALA 102 CO 0.24 -1.03 -0.03 -0.80 0.00 0.00 0.00 175.76 174.14 1j80 s ASN 103 N -2.97 4.03 0.18 0.00 0.01 -1.26 -0.29 114.94 114.63 1j80 s ASN 103 Ca 0.12 -1.37 -0.06 0.00 -0.71 0.00 0.00 52.86 50.84 1j80 s ASN 103 Cb -0.05 -1.23 -0.02 0.00 0.41 0.00 0.00 41.25 40.36 1j80 s ASN 103 CO 0.08 -0.27 0.23 -0.54 -1.51 0.00 0.00 177.10 175.09 1j80 s LYS 104 N 1.34 1.17 0.39 -0.60 1.02 -0.56 -4.73 119.74 117.77 1j80 s LYS 104 Ca -0.02 -1.33 -0.25 0.00 0.02 0.00 0.00 55.97 54.39 1j80 s LYS 104 Cb -0.19 0.34 -0.09 0.00 -0.52 0.00 0.00 37.83 37.37 1j80 s LYS 104 CO -0.08 -0.41 1.08 -1.01 -0.92 0.00 0.00 175.35 174.00 1j80 s HIS 105 N -4.03 3.26 0.04 3.18 3.76 -1.04 0.08 115.29 120.55 1j80 s HIS 105 Ca 0.24 1.63 0.04 0.00 -0.15 0.00 0.00 55.06 56.82 1j80 s HIS 105 Cb 0.04 -3.19 -0.04 0.00 1.11 0.00 0.00 32.58 30.50 1j80 s HIS 105 CO 0.04 -0.75 -0.03 0.96 -0.85 0.00 0.00 174.74 174.11 1j80 s ILE 106 N -1.56 3.86 -0.20 0.60 -4.36 -1.26 -0.32 121.20 117.96 1j80 s ILE 106 Ca 0.56 -0.86 0.01 0.00 -0.26 0.00 0.00 60.65 60.11 1j80 s ILE 106 Cb -0.25 -2.76 0.04 0.00 1.25 0.00 0.00 42.46 40.74 1j80 s ILE 106 CO 0.31 0.27 -0.14 -0.63 0.24 0.00 0.00 174.94 174.98 1j80 s ILE 107 N -1.15 1.89 0.17 8.37 1.01 0.14 -1.43 121.20 130.20 1j80 s ILE 107 Ca 0.21 -1.06 0.10 0.00 0.00 0.00 0.00 60.65 59.90 1j80 s ILE 107 Cb -0.11 -1.85 -0.04 0.00 0.01 0.00 0.00 42.46 40.46 1j80 s ILE 107 CO 0.12 0.30 -0.22 0.68 0.00 0.00 0.00 174.94 175.82 1j80 s VAL 108 N 1.31 2.10 -0.11 2.92 -7.23 -0.71 -0.70 120.40 117.98 1j80 s VAL 108 Ca 0.00 -1.92 -0.09 0.00 -1.81 0.00 0.00 61.98 58.16 1j80 s VAL 108 Cb -0.15 -1.96 -0.04 0.00 0.56 0.00 0.00 36.38 34.78 1j80 s VAL 108 CO -0.10 -0.16 0.20 0.00 -0.31 0.00 0.00 175.10 174.73 1j80 s ALA 109 N -1.68 3.81 0.07 1.32 0.00 -0.91 -0.54 121.76 123.82 1j80 s ALA 109 Ca 0.17 -0.56 0.09 0.00 0.00 0.00 0.00 51.96 51.66 1j80 s ALA 109 Cb -0.08 -2.09 -0.03 0.00 0.00 0.00 0.00 23.12 20.92 1j80 s ALA 109 CO 0.08 0.51 -0.25 0.00 0.00 0.00 0.00 175.76 176.10 1j80 s GLU 111 N -1.49 1.43 0.64 0.00 2.02 -0.70 -4.90 118.70 115.70 1j80 s GLU 111 Ca 0.11 -1.06 0.00 0.00 0.02 0.00 0.00 54.97 54.04 1j80 s GLU 111 Cb -0.10 0.49 0.00 0.00 0.10 0.00 0.00 34.13 34.62 1j80 s GLU 111 CO 0.03 -0.60 0.00 0.41 0.02 0.00 0.00 175.26 175.13 1j80 n GLY 112 N -0.34 -2.07 2.64 -1.39 0.00 -1.26 -1.97 105.19 100.80 1j80 n GLY 112 Ca -0.06 -1.62 -0.24 0.00 0.00 0.00 0.00 46.02 44.10 1j80 n GLY 112 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1j80 s ASN 113 N -3.76 2.25 1.00 1.61 2.47 -1.26 -3.14 114.94 114.11 1j80 s ASN 113 Ca 0.00 -0.63 -0.12 0.00 0.42 0.00 0.00 52.86 52.53 1j80 s ASN 113 Cb 0.00 -0.05 0.19 0.00 -1.45 0.00 0.00 41.25 39.93 1j80 s ASN 113 CO 0.00 -0.36 1.08 -2.16 -3.72 0.00 0.00 177.10 171.94 1j80 s PRO 114 N 2.19 0.45 -0.59 0.43 0.04 -1.26 -5.06 135.00 131.21 1j80 s PRO 114 Ca 0.05 0.69 -0.27 0.00 0.04 0.00 0.00 61.00 61.50 1j80 s PRO 114 Cb -0.16 -1.73 0.01 0.00 0.04 0.00 0.00 34.50 32.66 1j80 s PRO 114 CO -0.16 -2.76 1.50 -0.47 0.04 0.00 0.00 177.00 175.15 1j80 s TYR 115 N -2.86 2.14 0.18 0.56 5.04 -1.19 -4.85 117.35 116.37 1j80 s TYR 115 Ca 0.65 0.46 0.08 0.00 -2.44 0.00 0.00 57.07 55.82 1j80 s TYR 115 Cb -0.20 -4.36 -0.04 0.00 0.35 0.00 0.00 41.96 37.71 1j80 s TYR 115 CO 0.59 -2.10 -0.16 0.14 -1.34 0.00 0.00 175.55 172.67 1j80 s VAL 116 N 6.61 1.73 0.31 3.14 -7.23 -0.83 -4.81 120.40 119.33 1j80 s VAL 116 Ca 0.54 -2.02 -0.29 0.00 -1.81 0.00 0.00 61.98 58.40 1j80 s VAL 116 Cb -0.11 -1.89 -0.10 0.00 0.56 0.00 0.00 36.38 34.83 1j80 s VAL 116 CO 0.23 -0.45 1.37 -2.84 -0.31 0.00 0.00 175.10 173.10 1j80 s PRO 117 N -3.14 4.30 0.00 4.82 0.02 -1.26 -1.72 135.00 138.02 1j80 s PRO 117 Ca 0.18 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.48 1j80 s PRO 117 Cb -0.04 -3.07 0.00 0.00 0.02 0.00 0.00 34.50 31.41 1j80 s PRO 117 CO 0.06 -0.30 0.00 1.33 -0.33 0.00 0.00 177.00 177.77 1j80 n VAL 118 N 1.21 0.00 -3.73 3.83 0.24 -0.41 -4.90 118.33 114.57 1j80 n VAL 118 Ca 0.02 -0.26 -0.13 0.00 -2.04 0.00 0.00 64.34 61.92 1j80 n VAL 118 Cb 0.41 0.85 -0.08 0.00 -1.47 0.00 0.00 33.84 33.55 1j80 n VAL 118 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 1j80 s HIS 119 N -0.83 -0.21 -0.33 6.34 3.76 -1.21 -5.01 115.29 117.81 1j80 s HIS 119 Ca 0.00 0.27 -0.10 0.00 -0.15 0.00 0.00 55.06 55.08 1j80 s HIS 119 Cb 0.00 0.13 0.00 0.00 1.11 0.00 0.00 32.58 33.82 1j80 s HIS 119 CO 0.00 -0.45 0.17 0.12 -0.85 0.00 0.00 174.74 173.73 1j80 s PHE 120 N -1.67 3.19 -0.17 1.40 2.19 -1.26 -2.15 117.98 119.52 1j80 s PHE 120 Ca -0.11 -0.65 -0.21 0.00 0.33 0.00 0.00 56.93 56.29 1j80 s PHE 120 Cb -0.04 -2.38 -0.22 0.00 -1.31 0.00 0.00 43.02 39.07 1j80 s PHE 120 CO 0.03 -0.50 0.38 0.22 1.83 0.00 0.00 175.22 177.18 1j80 h ASP 121 N 8.37 0.10 -5.67 6.13 3.58 -1.26 -3.49 116.42 124.19 1j80 h ASP 121 Ca -0.30 -0.69 0.28 0.00 0.42 0.00 0.00 57.03 56.74 1j80 h ASP 121 Cb 1.14 -0.03 -0.08 0.00 1.72 0.00 0.00 39.33 42.08 1j80 h ASP 121 CO 0.63 1.46 0.77 0.00 -2.88 0.00 0.00 179.24 179.22 1j80 s ALA 122 N -2.37 -2.12 -0.05 -0.78 0.00 -0.88 -4.94 121.76 110.61 1j80 s ALA 122 Ca -0.25 0.15 -0.01 0.00 0.00 0.00 0.00 51.96 51.85 1j80 s ALA 122 Cb 0.04 0.68 0.03 0.00 0.00 0.00 0.00 23.12 23.87 1j80 s ALA 122 CO 0.65 -1.09 0.02 -1.54 0.00 0.00 0.00 175.76 173.81 1j80 s SER 123 N -3.39 1.17 0.00 0.00 1.04 -1.26 0.26 113.70 111.52 1j80 s SER 123 Ca 0.22 -0.01 0.18 0.00 0.48 0.00 0.00 55.95 56.81 1j80 s SER 123 Cb 0.01 -0.28 0.14 0.00 0.10 0.00 0.00 66.02 65.99 1j80 s SER 123 CO 0.00 -0.20 1.06 1.33 0.98 0.00 0.00 173.24 176.42