#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ckb s GLN 2 N 0.00 4.12 -0.23 9.51 1.11 -1.26 -4.00 119.66 128.91 2ckb s GLN 2 Ca 0.00 1.90 -0.03 0.00 0.01 0.00 0.00 55.36 57.23 2ckb s GLN 2 Cb 0.00 -3.92 0.10 0.00 -1.01 0.00 0.00 33.01 28.18 2ckb s GLN 2 CO 0.00 -0.89 0.20 0.15 0.01 0.00 0.00 175.29 174.76 2ckb s LYS 3 N 3.98 0.20 0.14 2.91 1.02 -1.26 -4.91 119.74 121.82 2ckb s LYS 3 Ca 0.66 -0.07 -0.31 0.00 0.02 0.00 0.00 55.97 56.28 2ckb s LYS 3 Cb -0.28 -1.20 -0.11 0.00 -0.52 0.00 0.00 37.83 35.73 2ckb s LYS 3 CO 0.24 -0.81 1.83 0.99 -0.92 0.00 0.00 175.35 176.68 2ckb s THR 4 N 2.26 2.40 0.32 2.17 2.01 -1.26 -2.30 115.64 121.24 2ckb s THR 4 Ca 0.07 0.00 -0.29 0.00 0.31 0.00 0.00 61.69 61.78 2ckb s THR 4 Cb -0.15 -3.00 -0.10 0.00 0.01 0.00 0.00 72.50 69.25 2ckb s THR 4 CO -0.21 0.00 1.34 -2.16 -0.69 0.00 0.00 174.62 172.90 2ckb s PRO 5 N 2.50 4.33 -0.17 4.92 0.04 -1.25 -4.31 135.00 141.06 2ckb s PRO 5 Ca 0.81 2.25 -0.13 0.00 0.04 0.00 0.00 61.00 63.96 2ckb s PRO 5 Cb -0.47 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 30.95 2ckb s PRO 5 CO 0.36 -0.25 0.27 -0.65 0.04 0.00 0.00 177.00 176.77 2ckb s GLN 6 N -1.54 4.25 -0.05 4.56 -1.52 0.28 -4.83 119.66 120.81 2ckb s GLN 6 Ca 0.51 0.05 0.05 0.00 -1.95 0.00 0.00 55.36 54.02 2ckb s GLN 6 Cb -0.40 -3.43 -0.01 0.00 -0.22 0.00 0.00 33.01 28.95 2ckb s GLN 6 CO 0.52 0.24 -0.20 0.42 -0.25 0.00 0.00 175.29 176.02 2ckb s ILE 7 N 0.47 1.62 0.03 1.08 1.01 -1.26 0.26 121.20 124.41 2ckb s ILE 7 Ca 0.15 -0.82 0.02 0.00 0.00 0.00 0.00 60.65 60.00 2ckb s ILE 7 Cb -0.13 -1.38 -0.02 0.00 0.01 0.00 0.00 42.46 40.95 2ckb s ILE 7 CO 0.03 0.46 -0.08 -1.10 0.00 0.00 0.00 174.94 174.25 2ckb s GLN 8 N -0.04 0.55 -0.01 2.79 -0.21 -0.15 -5.00 119.66 117.59 2ckb s GLN 8 Ca -0.03 -0.56 0.03 0.00 0.02 0.00 0.00 55.36 54.82 2ckb s GLN 8 Cb -0.12 -0.43 -0.01 0.00 1.00 0.00 0.00 33.01 33.45 2ckb s GLN 8 CO 0.02 0.10 -0.11 0.08 -2.12 0.00 0.00 175.29 173.26 2ckb s VAL 9 N -0.87 0.87 -0.04 1.09 1.01 -1.26 -1.23 120.40 119.97 2ckb s VAL 9 Ca -0.04 -0.49 -0.30 0.00 0.00 0.00 0.00 61.98 61.15 2ckb s VAL 9 Cb -0.07 -0.73 0.11 0.00 0.00 0.00 0.00 36.38 35.69 2ckb s VAL 9 CO 0.00 0.23 1.32 -0.72 0.00 0.00 0.00 175.10 175.94 2ckb s TYR 10 N -0.28 -0.00 0.43 5.22 1.13 -1.14 -4.65 117.35 118.06 2ckb s TYR 10 Ca 0.04 -0.08 0.07 0.00 -1.41 0.00 0.00 57.07 55.69 2ckb s TYR 10 Cb -0.04 0.54 -0.02 0.00 -1.10 0.00 0.00 41.96 41.34 2ckb s TYR 10 CO -0.00 -0.21 0.34 -1.54 -2.51 0.00 0.00 175.55 171.62 2ckb s SER 11 N -3.44 4.86 0.00 -0.18 1.04 -1.26 0.19 113.70 114.92 2ckb s SER 11 Ca 0.23 -0.87 0.00 0.00 0.48 0.00 0.00 55.95 55.78 2ckb s SER 11 Cb 0.03 -0.45 0.00 0.00 0.10 0.00 0.00 66.02 65.69 2ckb s SER 11 CO -0.03 -0.67 0.07 -1.14 0.98 0.00 0.00 173.24 172.45 2ckb n ARG 12 N -1.50 0.00 -0.34 4.02 0.00 -1.19 -4.91 116.66 112.74 2ckb n ARG 12 Ca 0.02 0.00 -0.19 0.00 -0.00 0.00 0.00 57.85 57.68 2ckb n ARG 12 Cb 0.63 -0.40 0.18 0.00 0.00 0.00 0.00 32.46 32.86 2ckb n ARG 12 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.63 178.35 2ckb n HIS 13 N -0.27 -3.32 -2.48 -0.14 -0.00 -1.26 -4.94 115.22 102.81 2ckb n HIS 13 Ca 0.00 -0.57 -0.35 0.00 -0.00 0.00 0.00 57.72 56.80 2ckb n HIS 13 Cb 0.00 -0.77 -0.03 0.00 -0.00 0.00 0.00 29.99 29.19 2ckb n HIS 13 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.34 175.09 2ckb s PRO 14 N -4.43 3.84 -0.99 -0.41 0.04 -1.26 -4.88 135.00 126.91 2ckb s PRO 14 Ca 0.44 1.47 -0.24 0.00 0.04 0.00 0.00 61.00 62.71 2ckb s PRO 14 Cb -0.06 -2.23 -0.16 0.00 0.04 0.00 0.00 34.50 32.09 2ckb s PRO 14 CO 0.35 -0.41 1.94 -0.35 0.04 0.00 0.00 177.00 178.57 2ckb n PRO 15 N -0.72 1.15 0.00 0.56 -0.04 -1.26 -4.89 135.00 129.80 2ckb n PRO 15 Ca 0.08 -2.08 0.00 0.00 -0.04 0.00 0.00 63.50 61.46 2ckb n PRO 15 Cb 0.51 -3.53 0.00 0.00 -0.04 0.00 0.00 33.50 30.44 2ckb n PRO 15 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2ckb n GLU 16 N 7.99 3.19 -3.57 0.54 2.13 -1.26 -4.95 120.64 124.71 2ckb n GLU 16 Ca 0.45 0.00 -0.15 0.00 0.66 0.00 0.00 57.16 58.12 2ckb n GLU 16 Cb 0.45 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 32.10 2ckb n GLU 16 CO 0.00 0.00 0.00 -0.80 -0.41 0.00 0.00 177.13 175.92 2ckb s ASN 17 N -1.42 -0.61 -1.84 4.31 0.02 -1.26 -4.83 114.94 109.32 2ckb s ASN 17 Ca 0.00 0.85 0.00 0.00 -1.02 0.00 0.00 52.86 52.69 2ckb s ASN 17 Cb 0.00 0.75 0.00 0.00 0.02 0.00 0.00 41.25 42.02 2ckb s ASN 17 CO 0.00 -0.43 0.00 0.61 0.02 0.00 0.00 177.10 177.30 2ckb n GLY 18 N 1.42 1.31 2.81 0.66 0.00 0.09 -4.92 105.19 106.56 2ckb n GLY 18 Ca -0.16 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.67 2ckb n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2ckb s LYS 19 N -3.79 0.47 0.42 1.61 -0.14 -1.26 -5.04 119.74 112.01 2ckb s LYS 19 Ca 0.00 0.07 -0.25 0.00 -1.36 0.00 0.00 55.97 54.42 2ckb s LYS 19 Cb 0.00 -0.69 -0.10 0.00 -1.68 0.00 0.00 37.83 35.37 2ckb s LYS 19 CO 0.00 -0.18 1.28 -0.35 -0.76 0.00 0.00 175.35 175.34 2ckb n PRO 20 N 4.46 1.95 0.00 -1.68 -0.04 -1.26 -4.29 135.00 134.13 2ckb n PRO 20 Ca -0.19 0.69 0.00 0.00 -0.04 0.00 0.00 63.50 63.96 2ckb n PRO 20 Cb 0.50 -2.40 0.00 0.00 -0.04 0.00 0.00 33.50 31.56 2ckb n PRO 20 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 2ckb n ASN 21 N 0.19 0.00 -3.66 3.54 2.85 0.38 -4.95 115.26 113.60 2ckb n ASN 21 Ca 0.06 0.00 -0.12 0.00 -0.11 0.00 0.00 54.58 54.42 2ckb n ASN 21 Cb 0.40 0.00 -0.06 0.00 1.24 0.00 0.00 39.78 41.36 2ckb n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 2ckb s ILE 22 N -0.10 0.07 -0.01 -1.44 1.09 -1.26 -2.57 121.20 116.98 2ckb s ILE 22 Ca 0.00 -0.55 0.04 0.00 -1.10 0.00 0.00 60.65 59.04 2ckb s ILE 22 Cb 0.00 -1.06 -0.01 0.00 -1.06 0.00 0.00 42.46 40.33 2ckb s ILE 22 CO 0.00 -0.30 -0.12 -0.22 -0.10 0.00 0.00 174.94 174.20 2ckb s LEU 23 N -2.39 2.03 0.41 2.97 2.96 -1.26 -3.19 118.68 120.21 2ckb s LEU 23 Ca -0.01 -0.23 0.07 0.00 -0.22 0.00 0.00 54.13 53.74 2ckb s LEU 23 Cb 0.01 -0.60 -0.08 0.00 0.50 0.00 0.00 46.19 46.01 2ckb s LEU 23 CO -0.07 0.14 0.03 0.20 -1.32 0.00 0.00 176.35 175.32 2ckb s ASN 24 N -0.33 3.94 -0.44 3.68 0.01 0.13 -0.58 114.94 121.34 2ckb s ASN 24 Ca 0.04 -1.34 0.07 0.00 -0.71 0.00 0.00 52.86 50.93 2ckb s ASN 24 Cb -0.05 -0.41 0.24 0.00 0.41 0.00 0.00 41.25 41.44 2ckb s ASN 24 CO -0.00 -0.46 0.66 0.00 -1.51 0.00 0.00 177.10 175.80 2ckb s TYR 26 N -0.23 1.87 -0.04 0.00 5.04 -0.36 -3.08 117.35 120.54 2ckb s TYR 26 Ca 0.33 0.39 0.07 0.00 -2.44 0.00 0.00 57.07 55.43 2ckb s TYR 26 Cb 0.17 -4.00 -0.01 0.00 0.35 0.00 0.00 41.96 38.47 2ckb s TYR 26 CO -0.17 -3.48 -0.25 0.08 -1.34 0.00 0.00 175.55 170.39 2ckb s VAL 27 N 5.43 2.04 0.00 3.14 1.01 -0.77 -0.98 120.40 130.27 2ckb s VAL 27 Ca 0.77 -1.08 0.00 0.00 0.00 0.00 0.00 61.98 61.67 2ckb s VAL 27 Cb -0.29 -1.71 0.00 0.00 0.00 0.00 0.00 36.38 34.38 2ckb s VAL 27 CO 0.31 0.57 0.00 0.35 0.00 0.00 0.00 175.10 176.34 2ckb n THR 28 N 2.73 0.00 -3.23 3.92 -2.24 0.14 -1.93 114.28 113.68 2ckb n THR 28 Ca -0.17 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.45 2ckb n THR 28 Cb 0.52 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.71 2ckb n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2ckb n GLN 29 N 0.00 -2.05 -4.34 -0.78 3.00 -1.25 0.99 117.38 112.96 2ckb n GLN 29 Ca 0.00 0.05 -0.28 0.00 -0.01 0.00 0.00 57.00 56.76 2ckb n GLN 29 Cb 0.00 -4.42 -0.11 0.00 0.00 0.00 0.00 30.24 25.71 2ckb n GLN 29 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.06 176.47 2ckb s PHE 30 N -2.42 2.45 0.00 1.08 -0.12 -1.24 -3.91 117.98 113.82 2ckb s PHE 30 Ca 0.32 -0.30 0.00 0.00 -0.05 0.00 0.00 56.93 56.90 2ckb s PHE 30 Cb -0.19 -1.28 0.00 0.00 -0.63 0.00 0.00 43.02 40.93 2ckb s PHE 30 CO 0.40 0.42 0.00 1.58 -0.05 0.00 0.00 175.22 177.56 2ckb n HIS 31 N 0.61 0.00 -0.45 3.49 -0.00 -0.97 -2.52 115.22 115.38 2ckb n HIS 31 Ca -0.15 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 57.93 2ckb n HIS 31 Cb 0.54 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.36 2ckb n HIS 31 CO 0.00 0.00 0.00 -2.30 0.46 0.00 0.00 176.34 174.50 2ckb n PRO 32 N 0.00 0.00 -0.30 1.57 -0.02 -1.26 -4.46 135.00 130.54 2ckb n PRO 32 Ca 0.00 0.00 0.26 0.00 -2.02 0.00 0.00 63.50 61.74 2ckb n PRO 32 Cb 0.00 -0.41 0.40 0.00 -0.02 0.00 0.00 33.50 33.48 2ckb n PRO 32 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 2ckb n PRO 33 N 2.29 0.00 -2.43 0.52 -0.04 -1.26 -4.57 135.00 129.52 2ckb n PRO 33 Ca 0.20 0.67 -0.43 0.00 -0.04 0.00 0.00 63.50 63.90 2ckb n PRO 33 Cb 0.02 -1.60 -0.02 0.00 -0.04 0.00 0.00 33.50 31.86 2ckb n PRO 33 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 2ckb s HIS 34 N -3.87 2.88 0.04 0.54 3.76 -1.26 -5.03 115.29 112.35 2ckb s HIS 34 Ca -0.02 1.02 -0.15 0.00 -0.15 0.00 0.00 55.06 55.76 2ckb s HIS 34 Cb 0.13 -3.50 0.03 0.00 1.11 0.00 0.00 32.58 30.35 2ckb s HIS 34 CO 0.44 -1.67 0.34 -1.50 -0.85 0.00 0.00 174.74 171.50 2ckb s ILE 35 N 3.37 0.07 -0.20 0.60 2.07 -1.26 -4.78 121.20 121.07 2ckb s ILE 35 Ca 0.55 -0.60 -0.03 0.00 -1.41 0.00 0.00 60.65 59.16 2ckb s ILE 35 Cb -0.22 -0.94 -0.01 0.00 0.13 0.00 0.00 42.46 41.42 2ckb s ILE 35 CO 0.15 -0.33 -0.06 -1.61 -1.91 0.00 0.00 174.94 171.18 2ckb s GLU 36 N -2.52 3.39 -0.15 3.50 2.02 -0.68 -5.00 118.70 119.25 2ckb s GLU 36 Ca -0.05 -0.63 0.00 0.00 0.02 0.00 0.00 54.97 54.31 2ckb s GLU 36 Cb -0.01 -2.93 0.02 0.00 0.10 0.00 0.00 34.13 31.31 2ckb s GLU 36 CO -0.03 -0.10 -0.15 0.42 0.02 0.00 0.00 175.26 175.42 2ckb s ILE 37 N 1.21 1.62 -0.15 -1.63 1.01 -1.26 0.21 121.20 122.21 2ckb s ILE 37 Ca 0.02 -0.66 0.01 0.00 0.00 0.00 0.00 60.65 60.02 2ckb s ILE 37 Cb -0.14 -1.51 0.02 0.00 0.01 0.00 0.00 42.46 40.84 2ckb s ILE 37 CO -0.02 0.47 -0.18 -1.10 0.00 0.00 0.00 174.94 174.11 2ckb s GLN 38 N 1.44 2.63 -0.31 2.79 -0.21 -0.13 -5.01 119.66 120.86 2ckb s GLN 38 Ca 0.04 -0.70 -0.15 0.00 0.02 0.00 0.00 55.36 54.58 2ckb s GLN 38 Cb -0.13 -2.26 -0.03 0.00 1.00 0.00 0.00 33.01 31.60 2ckb s GLN 38 CO -0.10 -0.15 0.36 -1.64 -2.12 0.00 0.00 175.29 171.64 2ckb s MET 39 N 1.19 3.78 0.25 2.91 -1.94 -1.26 -1.28 119.30 122.95 2ckb s MET 39 Ca 0.00 -0.21 0.11 0.00 -1.71 0.00 0.00 55.69 53.88 2ckb s MET 39 Cb -0.14 -3.73 -0.05 0.00 2.01 0.00 0.00 34.83 32.92 2ckb s MET 39 CO -0.08 -0.40 -0.16 -0.51 -0.01 0.00 0.00 175.02 173.86 2ckb s LEU 40 N 2.04 2.71 -0.51 -0.03 1.43 -1.09 -1.51 118.68 121.72 2ckb s LEU 40 Ca 0.13 -0.87 0.04 0.00 -1.03 0.00 0.00 54.13 52.40 2ckb s LEU 40 Cb -0.16 -1.29 0.16 0.00 0.03 0.00 0.00 46.19 44.92 2ckb s LEU 40 CO 0.11 0.06 0.35 -0.75 0.23 0.00 0.00 176.35 176.35 2ckb s LYS 41 N -3.27 1.52 0.00 1.70 2.20 0.28 -2.54 119.74 119.64 2ckb s LYS 41 Ca 0.28 -2.46 0.00 0.00 -0.36 0.00 0.00 55.97 53.43 2ckb s LYS 41 Cb -0.06 -2.35 0.00 0.00 -1.51 0.00 0.00 37.83 33.91 2ckb s LYS 41 CO 0.15 -1.28 0.00 0.09 -0.36 0.00 0.00 175.35 173.95 2ckb n ASN 42 N 2.81 -0.48 0.00 1.43 3.02 -1.12 -4.05 115.26 116.87 2ckb n ASN 42 Ca 0.19 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.74 2ckb n ASN 42 Cb 0.39 -0.15 0.00 0.00 -0.61 0.00 0.00 39.78 39.41 2ckb n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2ckb n GLY 43 N -0.47 2.40 3.51 7.41 0.00 -1.26 -5.00 105.19 111.77 2ckb n GLY 43 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 2ckb n GLY 43 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2ckb s LYS 44 N -0.16 3.72 0.76 1.61 -2.85 -1.26 -5.03 119.74 116.53 2ckb s LYS 44 Ca 0.00 -0.48 -0.15 0.00 -1.00 0.00 0.00 55.97 54.34 2ckb s LYS 44 Cb 0.00 -3.06 0.03 0.00 -2.06 0.00 0.00 37.83 32.74 2ckb s LYS 44 CO 0.00 0.14 0.99 1.63 0.10 0.00 0.00 175.35 178.22 2ckb n LYS 45 N 3.86 0.36 -3.89 1.78 4.76 -1.26 -0.55 118.16 123.21 2ckb n LYS 45 Ca -0.17 0.18 -0.31 0.00 -2.87 0.00 0.00 58.31 55.15 2ckb n LYS 45 Cb 0.52 -2.26 -0.04 0.00 -1.84 0.00 0.00 35.03 31.42 2ckb n LYS 45 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 2ckb s ILE 46 N -1.94 5.36 0.04 -0.18 1.01 -0.57 -4.73 121.20 120.18 2ckb s ILE 46 Ca 0.72 -0.36 -0.29 0.00 0.00 0.00 0.00 60.65 60.72 2ckb s ILE 46 Cb -0.32 -3.64 -0.17 0.00 0.01 0.00 0.00 42.46 38.34 2ckb s ILE 46 CO 0.52 0.11 1.40 -0.65 0.00 0.00 0.00 174.94 176.31 2ckb h PRO 47 N 2.98 -0.69 -5.40 2.79 0.11 -1.95 -3.41 132.00 126.43 2ckb h PRO 47 Ca -0.45 0.05 -0.64 0.00 0.11 0.00 0.00 66.00 65.06 2ckb h PRO 47 Cb 1.16 0.16 -0.15 0.00 0.11 0.00 0.00 31.00 32.28 2ckb h PRO 47 CO 0.75 -0.40 0.78 0.15 -0.21 0.00 0.00 178.00 179.08 2ckb s LYS 48 N -5.32 3.35 -0.33 1.05 1.02 -1.26 -4.89 119.74 113.36 2ckb s LYS 48 Ca -0.16 -1.19 0.02 0.00 0.02 0.00 0.00 55.97 54.67 2ckb s LYS 48 Cb 0.03 -4.61 0.41 0.00 -0.52 0.00 0.00 37.83 33.14 2ckb s LYS 48 CO 0.56 -1.86 1.70 1.55 -0.92 0.00 0.00 175.35 176.38 2ckb n VAL 49 N 5.89 2.61 0.00 3.17 3.14 -1.26 -4.45 118.33 127.43 2ckb n VAL 49 Ca 0.11 -1.46 0.00 0.00 -2.96 0.00 0.00 64.34 60.03 2ckb n VAL 49 Cb 0.48 -0.78 0.00 0.00 -1.06 0.00 0.00 33.84 32.47 2ckb n VAL 49 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 2ckb n GLU 50 N -0.49 0.00 -3.99 1.45 -0.58 -1.21 -4.46 120.64 111.36 2ckb n GLU 50 Ca 0.40 0.00 -0.28 0.00 -0.42 0.00 0.00 57.16 56.86 2ckb n GLU 50 Cb 1.14 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 31.96 2ckb n GLU 50 CO 0.00 0.00 0.00 -1.64 -0.48 0.00 0.00 177.13 175.01 2ckb s MET 51 N 0.00 3.21 0.50 3.49 -1.94 -1.26 -1.60 119.30 121.70 2ckb s MET 51 Ca 0.00 -0.64 -0.02 0.00 -1.71 0.00 0.00 55.69 53.32 2ckb s MET 51 Cb 0.00 -2.87 0.00 0.00 2.01 0.00 0.00 34.83 33.98 2ckb s MET 51 CO 0.00 0.54 0.75 -1.12 -0.01 0.00 0.00 175.02 175.18 2ckb s SER 52 N -2.88 5.72 -0.04 3.03 0.01 -1.21 -5.01 113.70 113.33 2ckb s SER 52 Ca 0.33 0.41 -0.30 0.00 1.31 0.00 0.00 55.95 57.70 2ckb s SER 52 Cb -0.11 -1.55 -0.04 0.00 0.21 0.00 0.00 66.02 64.53 2ckb s SER 52 CO 0.26 -0.85 1.18 -1.81 0.41 0.00 0.00 173.24 172.44 2ckb s ASP 53 N -4.26 7.08 0.42 2.44 1.11 -1.26 -4.80 116.67 117.39 2ckb s ASP 53 Ca 0.51 1.83 -0.23 0.00 0.18 0.00 0.00 52.55 54.83 2ckb s ASP 53 Cb -0.10 -2.56 -0.12 0.00 1.07 0.00 0.00 42.92 41.21 2ckb s ASP 53 CO 0.40 -0.54 0.70 0.23 1.18 0.00 0.00 175.17 177.14 2ckb n MET 54 N 4.92 0.79 -0.55 8.23 2.81 -1.26 -4.94 117.12 127.12 2ckb n MET 54 Ca 0.10 0.29 0.00 0.00 -1.81 0.00 0.00 57.70 56.28 2ckb n MET 54 Cb 0.47 -1.66 0.00 0.00 -0.71 0.00 0.00 33.22 31.31 2ckb n MET 54 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 2ckb n SER 55 N 1.02 0.00 -3.76 7.83 7.64 -1.17 -5.05 113.62 120.12 2ckb n SER 55 Ca 0.11 -0.32 -0.04 0.00 1.01 0.00 0.00 58.87 59.64 2ckb n SER 55 Cb 0.39 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.58 2ckb n SER 55 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 2ckb s PHE 56 N -2.23 -0.14 0.12 1.43 -0.12 -1.26 -3.33 117.98 112.46 2ckb s PHE 56 Ca 0.00 -0.18 0.02 0.00 -0.05 0.00 0.00 56.93 56.71 2ckb s PHE 56 Cb 0.00 0.65 -0.04 0.00 -0.63 0.00 0.00 43.02 42.99 2ckb s PHE 56 CO 0.00 -0.87 -0.04 0.45 -0.05 0.00 0.00 175.22 174.70 2ckb s SER 57 N -2.94 1.14 0.33 1.98 0.15 -0.04 -4.85 113.70 109.46 2ckb s SER 57 Ca 0.12 -1.06 0.02 0.00 0.70 0.00 0.00 55.95 55.73 2ckb s SER 57 Cb -0.02 0.11 0.05 0.00 -1.71 0.00 0.00 66.02 64.45 2ckb s SER 57 CO 0.03 -0.50 0.52 0.29 1.20 0.00 0.00 173.24 174.78 2ckb n LYS 58 N -0.10 0.01 -0.73 5.44 4.01 -1.26 0.15 118.16 125.68 2ckb n LYS 58 Ca -0.10 0.48 -0.01 0.00 -0.51 0.00 0.00 58.31 58.17 2ckb n LYS 58 Cb 0.61 -1.29 0.24 0.00 -0.51 0.00 0.00 35.03 34.09 2ckb n LYS 58 CO 0.00 0.00 0.00 -0.40 -1.11 0.00 0.00 177.40 175.89 2ckb n ASP 59 N -1.59 3.56 0.00 4.39 5.75 -1.26 -4.94 116.55 122.47 2ckb n ASP 59 Ca 0.01 -3.36 0.00 0.00 -0.01 0.00 0.00 54.79 51.43 2ckb n ASP 59 Cb 0.53 -0.64 0.00 0.00 -1.03 0.00 0.00 41.12 39.99 2ckb n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2ckb n TRP 60 N -0.70 0.00 -0.67 2.11 5.03 0.40 -5.01 117.44 118.60 2ckb n TRP 60 Ca 0.32 0.00 -0.32 0.00 3.03 0.00 0.00 57.50 60.53 2ckb n TRP 60 Cb 1.09 -0.02 0.18 0.00 -1.03 0.00 0.00 31.31 31.52 2ckb n TRP 60 CO 0.00 0.00 0.00 0.43 -0.03 0.00 0.00 177.69 178.09 2ckb n SER 61 N 0.33 -1.80 -4.32 -0.99 7.64 -1.22 -4.54 113.62 108.71 2ckb n SER 61 Ca 0.00 0.07 -0.32 0.00 1.01 0.00 0.00 58.87 59.63 2ckb n SER 61 Cb 0.00 -1.16 -0.15 0.00 -1.01 0.00 0.00 64.21 61.88 2ckb n SER 61 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 2ckb s PHE 62 N -2.37 2.60 0.27 1.43 0.40 -1.05 -0.86 117.98 118.39 2ckb s PHE 62 Ca 0.60 -0.65 0.11 0.00 -0.60 0.00 0.00 56.93 56.39 2ckb s PHE 62 Cb -0.19 -1.68 -0.05 0.00 0.51 0.00 0.00 43.02 41.61 2ckb s PHE 62 CO 0.65 -0.17 -0.10 1.52 0.70 0.00 0.00 175.22 177.82 2ckb s TYR 63 N -0.06 2.50 -0.28 0.36 -0.85 -1.21 -3.80 117.35 114.01 2ckb s TYR 63 Ca -0.05 -0.27 -0.24 0.00 -0.52 0.00 0.00 57.07 55.98 2ckb s TYR 63 Cb -0.14 -1.11 0.12 0.00 0.38 0.00 0.00 41.96 41.21 2ckb s TYR 63 CO 0.04 0.66 1.01 -1.50 -1.52 0.00 0.00 175.55 174.24 2ckb s ILE 64 N -2.35 0.00 -0.48 -3.49 1.10 -0.81 -3.07 121.20 112.09 2ckb s ILE 64 Ca 0.30 0.00 -0.03 0.00 -0.51 0.00 0.00 60.65 60.41 2ckb s ILE 64 Cb -0.06 -1.00 0.13 0.00 0.15 0.00 0.00 42.46 41.68 2ckb s ILE 64 CO 0.17 0.00 0.28 -0.22 -2.11 0.00 0.00 174.94 173.07 2ckb s LEU 65 N 0.33 5.23 0.37 8.50 2.96 -1.26 -1.85 118.68 132.95 2ckb s LEU 65 Ca 0.02 -2.33 -0.24 0.00 -0.22 0.00 0.00 54.13 51.36 2ckb s LEU 65 Cb -0.05 -1.83 -0.10 0.00 0.50 0.00 0.00 46.19 44.71 2ckb s LEU 65 CO -0.07 -0.48 0.98 0.00 -1.32 0.00 0.00 176.35 175.46 2ckb s ALA 66 N 0.71 3.13 -0.23 5.97 0.00 -1.18 -3.30 121.76 126.86 2ckb s ALA 66 Ca 0.11 0.56 -0.08 0.00 0.00 0.00 0.00 51.96 52.55 2ckb s ALA 66 Cb -0.22 -3.21 0.10 0.00 0.00 0.00 0.00 23.12 19.79 2ckb s ALA 66 CO -0.04 0.03 0.50 -3.38 0.00 0.00 0.00 175.76 172.87 2ckb s HIS 67 N -1.75 -0.97 0.00 0.00 -0.00 -0.63 0.03 115.29 111.97 2ckb s HIS 67 Ca 0.55 1.80 0.00 0.00 -0.00 0.00 0.00 55.06 57.41 2ckb s HIS 67 Cb -0.18 0.48 0.00 0.00 -0.00 0.00 0.00 32.58 32.88 2ckb s HIS 67 CO 0.23 -0.54 0.00 0.25 -0.00 0.00 0.00 174.74 174.68 2ckb n THR 68 N 5.31 0.00 0.00 -5.38 -2.24 0.25 -3.30 114.28 108.92 2ckb n THR 68 Ca -0.11 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.67 2ckb n THR 68 Cb 0.50 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.73 2ckb n THR 68 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2ckb n GLU 69 N 0.00 0.00 -3.82 -0.78 2.13 -1.26 -4.60 120.64 112.30 2ckb n GLU 69 Ca 0.00 0.00 -0.05 0.00 0.66 0.00 0.00 57.16 57.77 2ckb n GLU 69 Cb 0.00 0.00 0.01 0.00 0.27 0.00 0.00 31.44 31.72 2ckb n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 2ckb s PHE 70 N -0.35 -0.01 -0.18 4.31 -0.71 -1.06 -4.84 117.98 115.15 2ckb s PHE 70 Ca 0.00 -0.42 -0.02 0.00 -1.04 0.00 0.00 56.93 55.45 2ckb s PHE 70 Cb 0.00 0.71 0.05 0.00 -1.21 0.00 0.00 43.02 42.57 2ckb s PHE 70 CO 0.00 -1.05 -0.00 0.99 -1.34 0.00 0.00 175.22 173.82 2ckb s THR 71 N -2.72 0.78 0.44 -4.49 2.01 -1.26 0.14 115.64 110.55 2ckb s THR 71 Ca 0.16 -0.57 -0.02 0.00 0.31 0.00 0.00 61.69 61.57 2ckb s THR 71 Cb -0.03 -1.13 -0.02 0.00 0.01 0.00 0.00 72.50 71.33 2ckb s THR 71 CO 0.06 -0.05 0.69 -2.16 -0.69 0.00 0.00 174.62 172.47 2ckb s PRO 72 N 1.76 3.31 -0.15 4.92 0.04 -1.26 -4.87 135.00 138.75 2ckb s PRO 72 Ca -0.00 -0.19 -0.10 0.00 0.04 0.00 0.00 61.00 60.74 2ckb s PRO 72 Cb -0.16 -2.50 0.05 0.00 0.04 0.00 0.00 34.50 31.92 2ckb s PRO 72 CO -0.07 -0.17 0.38 0.95 0.04 0.00 0.00 177.00 178.13 2ckb s THR 73 N -2.59 -0.02 0.48 1.26 -4.23 -1.26 -0.73 115.64 108.55 2ckb s THR 73 Ca 0.46 0.07 0.34 0.00 -1.18 0.00 0.00 61.69 61.38 2ckb s THR 73 Cb -0.10 -0.56 0.50 0.00 1.34 0.00 0.00 72.50 73.68 2ckb s THR 73 CO 0.40 0.03 1.21 1.21 -0.54 0.00 0.00 174.62 176.93 2ckb n GLU 74 N 3.78 0.00 -0.04 3.99 4.07 -1.26 -2.01 120.64 129.19 2ckb n GLU 74 Ca -0.20 0.88 -0.11 0.00 -0.06 0.00 0.00 57.16 57.67 2ckb n GLU 74 Cb 0.56 -2.10 -0.06 0.00 -0.06 0.00 0.00 31.44 29.78 2ckb n GLU 74 CO 0.00 0.00 0.00 1.79 -0.06 0.00 0.00 177.13 178.86 2ckb h THR 75 N 0.00 1.20 -0.17 6.31 1.35 -2.04 -3.46 112.91 116.09 2ckb h THR 75 Ca 0.64 -0.61 0.00 0.00 -0.55 0.00 0.00 66.41 65.89 2ckb h THR 75 Cb 2.88 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 70.64 2ckb h THR 75 CO -0.01 0.18 0.00 0.47 -0.25 0.00 0.00 175.52 175.92 2ckb n ASP 76 N -4.84 -0.34 -2.91 5.36 9.92 -0.85 -5.08 116.55 117.81 2ckb n ASP 76 Ca -0.05 0.00 0.02 0.00 -0.53 0.00 0.00 54.79 54.23 2ckb n ASP 76 Cb 0.16 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.64 2ckb n ASP 76 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 2ckb s THR 77 N -0.17 -0.37 0.30 -3.53 -4.23 -1.26 -5.05 115.64 101.32 2ckb s THR 77 Ca 0.00 0.00 -0.10 0.00 -1.18 0.00 0.00 61.69 60.41 2ckb s THR 77 Cb 0.00 -0.07 -0.07 0.00 1.34 0.00 0.00 72.50 73.70 2ckb s THR 77 CO 0.00 0.00 0.64 -0.31 -0.54 0.00 0.00 174.62 174.41 2ckb s TYR 78 N 2.12 3.43 0.00 3.99 1.51 -1.26 -2.80 117.35 124.35 2ckb s TYR 78 Ca 0.17 0.94 0.00 0.00 -1.01 0.00 0.00 57.07 57.17 2ckb s TYR 78 Cb 0.01 -2.33 0.00 0.00 -0.11 0.00 0.00 41.96 39.53 2ckb s TYR 78 CO -0.15 0.13 0.00 0.00 -1.11 0.00 0.00 175.55 174.42 2ckb n ALA 79 N -0.58 0.00 -3.59 3.71 0.00 -1.05 -1.05 120.51 117.95 2ckb n ALA 79 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.31 2ckb n ALA 79 Cb 0.53 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.91 2ckb n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2ckb s ARG 81 N 0.17 1.92 -0.23 0.00 3.52 -0.41 0.76 118.95 124.69 2ckb s ARG 81 Ca -0.01 -1.09 -0.03 0.00 -0.13 0.00 0.00 55.73 54.46 2ckb s ARG 81 Cb -0.04 -2.16 0.08 0.00 -1.56 0.00 0.00 34.95 31.27 2ckb s ARG 81 CO 0.02 0.51 0.09 0.08 -0.81 0.00 0.00 175.30 175.18 2ckb s VAL 82 N -1.06 0.24 -0.11 7.11 1.01 0.43 -0.95 120.40 127.07 2ckb s VAL 82 Ca 0.17 -0.61 -0.30 0.00 0.00 0.00 0.00 61.98 61.24 2ckb s VAL 82 Cb -0.11 -0.97 -0.01 0.00 0.00 0.00 0.00 36.38 35.29 2ckb s VAL 82 CO 0.08 -0.43 1.03 -0.54 0.00 0.00 0.00 175.10 175.24 2ckb s LYS 83 N 1.97 4.40 0.01 2.72 1.02 0.13 -4.45 119.74 125.54 2ckb s LYS 83 Ca 0.04 1.42 -0.26 0.00 0.02 0.00 0.00 55.97 57.20 2ckb s LYS 83 Cb -0.16 -3.55 0.06 0.00 -0.52 0.00 0.00 37.83 33.65 2ckb s LYS 83 CO -0.18 -0.35 0.58 -1.58 -0.92 0.00 0.00 175.35 172.90 2ckb s HIS 84 N 2.11 -0.52 -2.00 3.18 2.46 -1.26 -1.69 115.29 117.57 2ckb s HIS 84 Ca 0.49 0.73 0.22 0.00 0.47 0.00 0.00 55.06 56.97 2ckb s HIS 84 Cb -0.19 0.37 1.30 0.00 -0.13 0.00 0.00 32.58 33.94 2ckb s HIS 84 CO 0.18 -0.63 1.73 -0.25 -2.47 0.00 0.00 174.74 173.30 2ckb n ASP 85 N 0.62 0.00 -0.07 9.88 9.92 -1.26 -3.44 116.55 132.20 2ckb n ASP 85 Ca -0.19 -0.96 -0.14 0.00 -0.53 0.00 0.00 54.79 52.97 2ckb n ASP 85 Cb 0.59 0.00 -0.12 0.00 -0.64 0.00 0.00 41.12 40.95 2ckb n ASP 85 CO 0.00 0.00 0.00 0.77 0.13 0.00 0.00 177.20 178.10 2ckb h SER 86 N 0.00 0.00 -3.32 -2.24 4.64 -1.97 -3.46 113.55 107.20 2ckb h SER 86 Ca 0.00 -0.89 -0.51 0.00 -0.47 0.00 0.00 61.79 59.92 2ckb h SER 86 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2ckb h SER 86 CO 0.00 1.03 -0.07 -0.04 -0.87 0.00 0.00 176.83 176.88 2ckb s MET 87 N -2.21 3.66 -0.06 4.77 -1.94 -1.22 -4.92 119.30 117.39 2ckb s MET 87 Ca -0.19 0.11 -0.07 0.00 -1.71 0.00 0.00 55.69 53.83 2ckb s MET 87 Cb -0.02 -2.58 -0.04 0.00 2.01 0.00 0.00 34.83 34.20 2ckb s MET 87 CO 0.64 0.14 0.32 0.00 -0.01 0.00 0.00 175.02 176.12 2ckb h ALA 88 N 1.53 -0.28 -2.93 3.03 0.00 -1.89 -3.44 119.26 115.28 2ckb h ALA 88 Ca -0.48 -0.05 -0.66 0.00 0.00 0.00 0.00 54.91 53.72 2ckb h ALA 88 Cb 1.19 0.10 -0.10 0.00 0.00 0.00 0.00 17.79 18.97 2ckb h ALA 88 CO 0.65 -0.26 -0.52 -1.21 0.00 0.00 0.00 179.25 177.91 2ckb s GLU 89 N -2.35 3.45 0.20 0.00 0.41 -1.26 -4.97 118.70 114.18 2ckb s GLU 89 Ca -0.04 -0.23 0.00 0.00 -0.41 0.00 0.00 54.97 54.30 2ckb s GLU 89 Cb 0.00 -3.12 0.00 0.00 -1.78 0.00 0.00 34.13 29.24 2ckb s GLU 89 CO 0.11 0.66 0.41 -2.30 -0.49 0.00 0.00 175.26 173.65 2ckb n PRO 90 N 2.32 0.01 -1.82 0.39 -0.02 -1.26 -4.94 135.00 129.68 2ckb n PRO 90 Ca -0.19 0.28 0.00 0.00 -2.02 0.00 0.00 63.50 61.57 2ckb n PRO 90 Cb 0.54 -1.20 0.00 0.00 -0.02 0.00 0.00 33.50 32.82 2ckb n PRO 90 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 2ckb n LYS 91 N -1.10 -1.91 -4.11 -0.52 4.81 -1.26 -0.42 118.16 113.65 2ckb n LYS 91 Ca 0.00 1.35 -0.22 0.00 -0.87 0.00 0.00 58.31 58.58 2ckb n LYS 91 Cb 0.41 -1.85 -0.04 0.00 0.02 0.00 0.00 35.03 33.56 2ckb n LYS 91 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 2ckb s THR 92 N -0.19 4.38 -0.04 3.15 2.01 -1.25 -1.95 115.64 121.74 2ckb s THR 92 Ca 0.00 -1.41 -0.02 0.00 0.31 0.00 0.00 61.69 60.57 2ckb s THR 92 Cb 0.00 -3.38 0.03 0.00 0.01 0.00 0.00 72.50 69.16 2ckb s THR 92 CO 0.00 -0.34 0.09 -0.69 -0.69 0.00 0.00 174.62 172.99 2ckb s VAL 93 N -2.15 -0.04 -0.14 3.82 1.01 0.23 -4.92 120.40 118.22 2ckb s VAL 93 Ca 0.33 0.15 -0.13 0.00 0.00 0.00 0.00 61.98 62.32 2ckb s VAL 93 Cb -0.08 -0.16 -0.05 0.00 0.00 0.00 0.00 36.38 36.09 2ckb s VAL 93 CO 0.25 0.06 0.30 -0.31 0.00 0.00 0.00 175.10 175.39 2ckb s TYR 94 N 0.86 3.51 -0.06 5.22 2.02 -1.26 0.94 117.35 128.57 2ckb s TYR 94 Ca -0.07 0.64 -0.29 0.00 -0.37 0.00 0.00 57.07 56.98 2ckb s TYR 94 Cb -0.09 -2.30 -0.07 0.00 -0.40 0.00 0.00 41.96 39.10 2ckb s TYR 94 CO -0.04 0.33 1.96 -0.46 -1.57 0.00 0.00 175.55 175.78 2ckb s TRP 95 N 0.14 1.41 -0.39 2.71 -0.00 -0.21 -4.88 118.94 117.71 2ckb s TRP 95 Ca 0.17 -0.04 0.03 0.00 -0.00 0.00 0.00 56.10 56.26 2ckb s TRP 95 Cb -0.13 -4.11 0.54 0.00 -0.00 0.00 0.00 33.47 29.77 2ckb s TRP 95 CO 0.05 -4.75 1.79 -3.47 -0.00 0.00 0.00 176.95 170.57 2ckb n ASP 96 N 8.62 3.99 0.00 5.86 -0.08 -1.26 -4.78 116.55 128.90 2ckb n ASP 96 Ca 0.22 -3.36 0.00 0.00 -1.51 0.00 0.00 54.79 50.14 2ckb n ASP 96 Cb 0.43 -0.80 0.00 0.00 2.34 0.00 0.00 41.12 43.08 2ckb n ASP 96 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18 2ckb n ARG 97 N -0.84 0.00 -1.29 -0.67 0.63 -1.26 -1.66 116.66 111.58 2ckb n ARG 97 Ca 0.50 0.00 -0.34 0.00 -0.92 0.00 0.00 57.85 57.09 2ckb n ARG 97 Cb 1.40 0.00 -0.09 0.00 0.45 0.00 0.00 32.46 34.22 2ckb n ARG 97 CO 0.00 0.00 0.00 -0.40 -2.51 0.00 0.00 177.63 174.72 2ckb n ASP 98 N 1.43 2.00 0.00 6.15 5.68 -1.26 -4.92 116.55 125.63 2ckb n ASP 98 Ca 0.00 -2.60 0.00 0.00 -0.50 0.00 0.00 54.79 51.69 2ckb n ASP 98 Cb 0.00 -1.23 0.00 0.00 -1.14 0.00 0.00 41.12 38.75 2ckb n ASP 98 CO 0.00 0.00 0.00 0.80 -1.33 0.00 0.00 177.20 176.67