#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 4.13 -0.22 9.51 1.11 -1.26 -3.98 119.66 128.95 2ckb s GLN 2 Ca 0.00 1.86 -0.04 0.00 0.01 0.00 0.00 55.36 57.20 2ckb s GLN 2 Cb 0.00 -3.90 0.09 0.00 -1.01 0.00 0.00 33.01 28.19 2ckb s GLN 2 CO 0.00 -0.87 0.19 0.15 0.01 0.00 0.00 175.29 174.77 2ckb s LYS 3 N 3.93 0.18 0.13 2.91 1.02 -1.26 -4.91 119.74 121.73 2ckb s LYS 3 Ca 0.65 -0.02 -0.31 0.00 0.02 0.00 0.00 55.97 56.31 2ckb s LYS 3 Cb -0.27 -1.25 -0.10 0.00 -0.52 0.00 0.00 37.83 35.69 2ckb s LYS 3 CO 0.23 -0.77 1.82 0.99 -0.92 0.00 0.00 175.35 176.70 2ckb s THR 4 N 2.26 2.51 0.31 2.17 2.01 -1.26 -2.25 115.64 121.39 2ckb s THR 4 Ca 0.07 0.05 -0.29 0.00 0.31 0.00 0.00 61.69 61.83 2ckb s THR 4 Cb -0.16 -3.04 -0.10 0.00 0.01 0.00 0.00 72.50 69.22 2ckb s THR 4 CO -0.18 0.00 1.36 -2.16 -0.69 0.00 0.00 174.62 172.95 2ckb s PRO 5 N 2.64 4.31 -0.15 4.92 0.04 -1.25 -4.34 135.00 141.16 2ckb s PRO 5 Ca 0.80 2.27 -0.14 0.00 0.04 0.00 0.00 61.00 63.98 2ckb s PRO 5 Cb -0.46 -3.08 -0.05 0.00 0.04 0.00 0.00 34.50 30.96 2ckb s PRO 5 CO 0.36 -0.29 0.30 -0.65 0.04 0.00 0.00 177.00 176.76 2ckb s GLN 6 N -1.36 4.23 -0.05 4.56 -1.52 0.22 -4.84 119.66 120.89 2ckb s GLN 6 Ca 0.52 0.10 0.05 0.00 -1.95 0.00 0.00 55.36 54.09 2ckb s GLN 6 Cb -0.41 -3.42 -0.01 0.00 -0.22 0.00 0.00 33.01 28.96 2ckb s GLN 6 CO 0.51 0.26 -0.21 0.42 -0.25 0.00 0.00 175.29 176.02 2ckb s ILE 7 N 0.40 1.74 0.03 1.08 1.01 -1.26 0.10 121.20 124.30 2ckb s ILE 7 Ca 0.17 -0.88 0.03 0.00 0.00 0.00 0.00 60.65 59.97 2ckb s ILE 7 Cb -0.13 -1.49 -0.02 0.00 0.01 0.00 0.00 42.46 40.84 2ckb s ILE 7 CO 0.04 0.49 -0.10 -1.10 0.00 0.00 0.00 174.94 174.27 2ckb s GLN 8 N 0.00 0.71 -0.01 2.79 -0.21 -0.41 -5.01 119.66 117.53 2ckb s GLN 8 Ca -0.05 -0.63 0.03 0.00 0.02 0.00 0.00 55.36 54.73 2ckb s GLN 8 Cb -0.13 -0.65 -0.01 0.00 1.00 0.00 0.00 33.01 33.22 2ckb s GLN 8 CO 0.03 0.16 -0.09 0.08 -2.12 0.00 0.00 175.29 173.35 2ckb s VAL 9 N -0.82 0.70 -0.05 1.09 1.01 -1.26 -1.33 120.40 119.74 2ckb s VAL 9 Ca -0.01 -0.38 -0.30 0.00 0.00 0.00 0.00 61.98 61.29 2ckb s VAL 9 Cb -0.07 -0.59 0.12 0.00 0.00 0.00 0.00 36.38 35.83 2ckb s VAL 9 CO 0.01 0.20 1.34 -0.72 0.00 0.00 0.00 175.10 175.92 2ckb s TYR 10 N -0.18 -0.00 0.42 5.22 1.13 -1.16 -4.61 117.35 118.16 2ckb s TYR 10 Ca 0.03 -0.07 0.07 0.00 -1.41 0.00 0.00 57.07 55.70 2ckb s TYR 10 Cb -0.04 0.53 -0.03 0.00 -1.10 0.00 0.00 41.96 41.33 2ckb s TYR 10 CO -0.00 -0.17 0.31 -1.54 -2.51 0.00 0.00 175.55 171.63 2ckb s SER 11 N -3.40 4.81 0.00 -0.18 1.04 -1.26 0.36 113.70 115.07 2ckb s SER 11 Ca 0.22 -0.89 0.00 0.00 0.48 0.00 0.00 55.95 55.76 2ckb s SER 11 Cb 0.03 -0.49 0.00 0.00 0.10 0.00 0.00 66.02 65.67 2ckb s SER 11 CO -0.03 -0.64 0.08 -1.14 0.98 0.00 0.00 173.24 172.49 2ckb n ARG 12 N -1.45 0.00 -0.39 4.02 0.00 -1.19 -4.90 116.66 112.75 2ckb n ARG 12 Ca 0.02 0.00 -0.21 0.00 -0.00 0.00 0.00 57.85 57.65 2ckb n ARG 12 Cb 0.63 -0.43 0.20 0.00 0.00 0.00 0.00 32.46 32.85 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 -0.29 -3.42 -2.45 -0.14 -0.00 -1.26 -4.94 115.22 102.72 2ckb n HIS 13 Ca 0.00 -0.63 -0.35 0.00 -0.00 0.00 0.00 57.72 56.74 2ckb n HIS 13 Cb 0.00 -0.85 -0.02 0.00 -0.00 0.00 0.00 29.99 29.11 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 -4.59 3.77 -1.02 -0.41 0.04 -1.26 -4.88 135.00 126.65 2ckb s PRO 14 Ca 0.49 1.50 -0.24 0.00 0.04 0.00 0.00 61.00 62.78 2ckb s PRO 14 Cb -0.07 -2.20 -0.15 0.00 0.04 0.00 0.00 34.50 32.12 2ckb s PRO 14 CO 0.39 -0.48 1.94 -0.35 0.04 0.00 0.00 177.00 178.55 2ckb n PRO 15 N -0.80 1.22 0.00 0.56 -0.04 -1.26 -4.89 135.00 129.79 2ckb n PRO 15 Ca 0.09 -2.14 0.00 0.00 -0.04 0.00 0.00 63.50 61.41 2ckb n PRO 15 Cb 0.51 -3.55 0.00 0.00 -0.04 0.00 0.00 33.50 30.42 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 8.01 3.14 -3.57 0.54 2.13 -1.26 -4.95 120.64 124.68 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 -1.40 -0.62 -1.88 4.31 0.02 -1.26 -4.83 114.94 109.28 2ckb s ASN 17 Ca 0.00 0.88 0.00 0.00 -1.02 0.00 0.00 52.86 52.72 2ckb s ASN 17 Cb 0.00 0.78 0.00 0.00 0.02 0.00 0.00 41.25 42.05 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 1.49 1.14 2.79 0.66 0.00 0.06 -4.93 105.19 106.40 2ckb n GLY 18 Ca -0.16 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.69 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 -3.99 0.22 0.42 1.61 -0.14 -1.26 -5.04 119.74 111.56 2ckb s LYS 19 Ca 0.00 0.13 -0.26 0.00 -1.36 0.00 0.00 55.97 54.48 2ckb s LYS 19 Cb 0.00 -0.47 -0.10 0.00 -1.68 0.00 0.00 37.83 35.58 2ckb s LYS 19 CO 0.00 -0.17 1.33 -0.35 -0.76 0.00 0.00 175.35 175.40 2ckb n PRO 20 N 4.34 2.08 0.00 -1.68 -0.04 -1.26 -4.30 135.00 134.14 2ckb n PRO 20 Ca -0.23 0.74 0.00 0.00 -0.04 0.00 0.00 63.50 63.97 2ckb n PRO 20 Cb 0.50 -2.47 0.00 0.00 -0.04 0.00 0.00 33.50 31.49 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 0.14 0.00 -3.64 3.54 2.85 0.37 -4.96 115.26 113.57 2ckb n ASN 21 Ca 0.06 0.00 -0.12 0.00 -0.11 0.00 0.00 54.58 54.41 2ckb n ASN 21 Cb 0.40 0.00 -0.05 0.00 1.24 0.00 0.00 39.78 41.37 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 0.09 0.06 -0.01 -1.44 1.09 -1.26 -2.73 121.20 117.00 2ckb s ILE 22 Ca 0.00 -0.48 0.03 0.00 -1.10 0.00 0.00 60.65 59.10 2ckb s ILE 22 Cb 0.00 -1.05 -0.01 0.00 -1.06 0.00 0.00 42.46 40.34 2ckb s ILE 22 CO 0.00 -0.27 -0.11 -0.22 -0.10 0.00 0.00 174.94 174.25 2ckb s LEU 23 N -2.39 2.02 0.41 2.97 2.96 -1.26 -3.16 118.68 120.23 2ckb s LEU 23 Ca -0.01 -0.20 0.07 0.00 -0.22 0.00 0.00 54.13 53.76 2ckb s LEU 23 Cb 0.00 -0.55 -0.08 0.00 0.50 0.00 0.00 46.19 46.07 2ckb s LEU 23 CO -0.07 0.13 0.01 0.20 -1.32 0.00 0.00 176.35 175.30 2ckb s ASN 24 N -0.27 3.79 -0.45 3.68 0.01 0.16 -0.67 114.94 121.18 2ckb s ASN 24 Ca 0.04 -1.38 0.07 0.00 -0.71 0.00 0.00 52.86 50.87 2ckb s ASN 24 Cb -0.04 -0.34 0.23 0.00 0.41 0.00 0.00 41.25 41.51 2ckb s ASN 24 CO -0.00 -0.48 0.68 0.00 -1.51 0.00 0.00 177.10 175.79 2ckb s TYR 26 N 0.03 1.88 -0.05 0.00 5.04 -0.44 -3.01 117.35 120.80 2ckb s TYR 26 Ca 0.33 0.44 0.06 0.00 -2.44 0.00 0.00 57.07 55.46 2ckb s TYR 26 Cb 0.16 -4.02 -0.02 0.00 0.35 0.00 0.00 41.96 38.43 2ckb s TYR 26 CO -0.17 -3.35 -0.23 0.08 -1.34 0.00 0.00 175.55 170.54 2ckb s VAL 27 N 5.62 2.27 0.00 3.14 1.01 -0.79 -1.29 120.40 130.36 2ckb s VAL 27 Ca 0.77 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 61.75 2ckb s VAL 27 Cb -0.27 -1.83 0.00 0.00 0.00 0.00 0.00 36.38 34.28 2ckb s VAL 27 CO 0.32 0.57 0.00 0.35 0.00 0.00 0.00 175.10 176.34 2ckb n THR 28 N 2.70 0.00 -2.96 3.92 -2.24 0.11 -1.86 114.28 113.95 2ckb n THR 28 Ca -0.17 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.50 2ckb n THR 28 Cb 0.52 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.73 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 -2.37 -4.34 -0.78 3.00 -1.25 0.71 117.38 112.36 2ckb n GLN 29 Ca 0.00 0.03 -0.28 0.00 -0.01 0.00 0.00 57.00 56.75 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 -2.26 2.50 0.00 1.08 -0.12 -1.24 -3.95 117.98 113.99 2ckb s PHE 30 Ca 0.21 -0.28 0.00 0.00 -0.05 0.00 0.00 56.93 56.81 2ckb s PHE 30 Cb -0.12 -1.26 0.00 0.00 -0.63 0.00 0.00 43.02 41.01 2ckb s PHE 30 CO 0.26 0.46 0.00 1.58 -0.05 0.00 0.00 175.22 177.47 2ckb n HIS 31 N 0.37 0.00 -0.41 3.49 -0.00 -0.95 -2.67 115.22 115.05 2ckb n HIS 31 Ca -0.13 0.00 -0.09 0.00 0.46 0.00 0.00 57.72 57.96 2ckb n HIS 31 Cb 0.55 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.37 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 -0.15 1.57 -0.02 -1.26 -4.47 135.00 130.68 2ckb n PRO 32 Ca 0.00 0.00 0.19 0.00 -2.02 0.00 0.00 63.50 61.67 2ckb n PRO 32 Cb 0.00 -0.36 0.29 0.00 -0.02 0.00 0.00 33.50 33.41 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 2.01 0.01 -2.54 0.52 -0.04 -1.26 -4.56 135.00 129.14 2ckb n PRO 33 Ca 0.18 0.66 -0.43 0.00 -0.04 0.00 0.00 63.50 63.88 2ckb n PRO 33 Cb 0.02 -1.65 -0.02 0.00 -0.04 0.00 0.00 33.50 31.81 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 -3.61 3.13 0.05 0.54 3.76 -1.26 -5.03 115.29 112.87 2ckb s HIS 34 Ca -0.02 1.26 -0.15 0.00 -0.15 0.00 0.00 55.06 56.00 2ckb s HIS 34 Cb 0.09 -3.38 0.03 0.00 1.11 0.00 0.00 32.58 30.43 2ckb s HIS 34 CO 0.31 -1.05 0.34 -1.50 -0.85 0.00 0.00 174.74 171.98 2ckb s ILE 35 N 3.12 0.07 -0.21 0.60 2.07 -1.26 -4.78 121.20 120.80 2ckb s ILE 35 Ca 0.50 -0.61 -0.03 0.00 -1.41 0.00 0.00 60.65 59.10 2ckb s ILE 35 Cb -0.19 -0.95 -0.01 0.00 0.13 0.00 0.00 42.46 41.44 2ckb s ILE 35 CO 0.12 -0.34 -0.06 -1.61 -1.91 0.00 0.00 174.94 171.14 2ckb s GLU 36 N -2.58 3.34 -0.17 3.50 2.02 -0.68 -5.00 118.70 119.13 2ckb s GLU 36 Ca -0.05 -0.65 0.01 0.00 0.02 0.00 0.00 54.97 54.30 2ckb s GLU 36 Cb -0.01 -2.95 0.02 0.00 0.10 0.00 0.00 34.13 31.30 2ckb s GLU 36 CO -0.03 -0.18 -0.16 0.42 0.02 0.00 0.00 175.26 175.33 2ckb s ILE 37 N 1.40 1.79 -0.13 -1.63 1.01 -1.26 0.23 121.20 122.60 2ckb s ILE 37 Ca 0.05 -0.81 0.01 0.00 0.00 0.00 0.00 60.65 59.90 2ckb s ILE 37 Cb -0.14 -1.67 0.02 0.00 0.01 0.00 0.00 42.46 40.68 2ckb s ILE 37 CO -0.04 0.45 -0.16 -1.10 0.00 0.00 0.00 174.94 174.09 2ckb s GLN 38 N 1.39 2.45 -0.29 2.79 -0.21 0.02 -5.00 119.66 120.80 2ckb s GLN 38 Ca 0.04 -0.63 -0.15 0.00 0.02 0.00 0.00 55.36 54.64 2ckb s GLN 38 Cb -0.13 -2.12 -0.03 0.00 1.00 0.00 0.00 33.01 31.73 2ckb s GLN 38 CO -0.11 -0.13 0.38 -1.64 -2.12 0.00 0.00 175.29 171.67 2ckb s MET 39 N 1.16 3.89 0.28 2.91 -1.94 -1.26 -1.32 119.30 123.02 2ckb s MET 39 Ca -0.02 -0.08 0.12 0.00 -1.71 0.00 0.00 55.69 54.00 2ckb s MET 39 Cb -0.14 -3.70 -0.05 0.00 2.01 0.00 0.00 34.83 32.95 2ckb s MET 39 CO -0.06 -0.36 -0.19 -0.51 -0.01 0.00 0.00 175.02 173.89 2ckb s LEU 40 N 2.08 2.60 -0.48 -0.03 1.43 -1.01 -1.58 118.68 121.70 2ckb s LEU 40 Ca 0.14 -1.04 0.03 0.00 -1.03 0.00 0.00 54.13 52.24 2ckb s LEU 40 Cb -0.16 -1.07 0.16 0.00 0.03 0.00 0.00 46.19 45.15 2ckb s LEU 40 CO 0.11 0.01 0.34 -0.75 0.23 0.00 0.00 176.35 176.28 2ckb s LYS 41 N -3.53 1.31 0.00 1.70 2.20 0.29 -2.64 119.74 119.07 2ckb s LYS 41 Ca 0.30 -2.28 0.00 0.00 -0.36 0.00 0.00 55.97 53.63 2ckb s LYS 41 Cb -0.04 -2.08 0.00 0.00 -1.51 0.00 0.00 37.83 34.20 2ckb s LYS 41 CO 0.15 -1.29 0.00 0.09 -0.36 0.00 0.00 175.35 173.94 2ckb n ASN 42 N 2.95 -0.53 0.00 1.43 3.02 -1.13 -4.06 115.26 116.94 2ckb n ASN 42 Ca 0.20 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.75 2ckb n ASN 42 Cb 0.41 -0.17 0.00 0.00 -0.61 0.00 0.00 39.78 39.40 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 -0.55 2.42 3.55 7.41 0.00 -1.26 -5.00 105.19 111.76 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 -0.20 3.79 0.77 1.61 -2.85 -1.26 -5.03 119.74 116.57 2ckb s LYS 44 Ca 0.00 -0.44 -0.15 0.00 -1.00 0.00 0.00 55.97 54.38 2ckb s LYS 44 Cb 0.00 -3.09 0.05 0.00 -2.06 0.00 0.00 37.83 32.73 2ckb s LYS 44 CO 0.00 0.19 1.12 1.63 0.10 0.00 0.00 175.35 178.39 2ckb n LYS 45 N 3.73 0.36 -3.85 1.78 4.76 -1.26 -0.55 118.16 123.13 2ckb n LYS 45 Ca -0.17 0.19 -0.30 0.00 -2.87 0.00 0.00 58.31 55.16 2ckb n LYS 45 Cb 0.52 -2.37 -0.04 0.00 -1.84 0.00 0.00 35.03 31.30 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 -1.97 5.31 0.03 -0.18 1.01 -0.61 -4.75 121.20 120.05 2ckb s ILE 46 Ca 0.74 -0.36 -0.29 0.00 0.00 0.00 0.00 60.65 60.74 2ckb s ILE 46 Cb -0.31 -3.66 -0.17 0.00 0.01 0.00 0.00 42.46 38.33 2ckb s ILE 46 CO 0.50 0.04 1.33 -0.65 0.00 0.00 0.00 174.94 176.16 2ckb h PRO 47 N 2.73 -0.79 -5.52 2.79 0.11 -1.95 -3.41 132.00 125.96 2ckb h PRO 47 Ca -0.46 0.05 -0.63 0.00 0.11 0.00 0.00 66.00 65.07 2ckb h PRO 47 Cb 1.17 0.18 -0.14 0.00 0.11 0.00 0.00 31.00 32.32 2ckb h PRO 47 CO 0.73 -0.48 0.80 0.15 -0.21 0.00 0.00 178.00 178.99 2ckb s LYS 48 N -5.19 3.31 -0.34 1.05 1.02 -1.26 -4.89 119.74 113.45 2ckb s LYS 48 Ca -0.16 -1.06 0.02 0.00 0.02 0.00 0.00 55.97 54.79 2ckb s LYS 48 Cb 0.02 -4.56 0.43 0.00 -0.52 0.00 0.00 37.83 33.21 2ckb s LYS 48 CO 0.53 -1.89 1.71 1.55 -0.92 0.00 0.00 175.35 176.32 2ckb n VAL 49 N 5.98 2.63 0.00 3.17 3.14 -1.26 -4.45 118.33 127.54 2ckb n VAL 49 Ca 0.09 -1.48 0.00 0.00 -2.96 0.00 0.00 64.34 59.99 2ckb n VAL 49 Cb 0.48 -0.76 0.00 0.00 -1.06 0.00 0.00 33.84 32.50 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 -0.54 0.00 -3.95 1.45 -0.58 -1.21 -4.48 120.64 111.33 2ckb n GLU 50 Ca 0.42 0.00 -0.28 0.00 -0.42 0.00 0.00 57.16 56.87 2ckb n GLU 50 Cb 1.17 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 32.00 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 3.36 0.52 3.49 -1.94 -1.26 -1.81 119.30 121.65 2ckb s MET 51 Ca 0.00 -0.57 -0.01 0.00 -1.71 0.00 0.00 55.69 53.40 2ckb s MET 51 Cb 0.00 -2.95 0.01 0.00 2.01 0.00 0.00 34.83 33.90 2ckb s MET 51 CO 0.00 0.55 0.76 -1.12 -0.01 0.00 0.00 175.02 175.20 2ckb s SER 52 N -2.91 5.59 -0.04 3.03 0.01 -1.21 -5.02 113.70 113.15 2ckb s SER 52 Ca 0.34 0.31 -0.30 0.00 1.31 0.00 0.00 55.95 57.61 2ckb s SER 52 Cb -0.12 -1.38 -0.03 0.00 0.21 0.00 0.00 66.02 64.69 2ckb s SER 52 CO 0.27 -0.93 1.17 -1.81 0.41 0.00 0.00 173.24 172.36 2ckb s ASP 53 N -4.30 7.09 0.36 2.44 1.11 -1.26 -4.78 116.67 117.33 2ckb s ASP 53 Ca 0.52 1.82 -0.25 0.00 0.18 0.00 0.00 52.55 54.82 2ckb s ASP 53 Cb -0.10 -2.56 -0.13 0.00 1.07 0.00 0.00 42.92 41.20 2ckb s ASP 53 CO 0.40 -0.53 0.73 0.23 1.18 0.00 0.00 175.17 177.17 2ckb n MET 54 N 4.90 0.81 -0.81 8.23 2.81 -1.26 -4.94 117.12 126.86 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 -1.61 0.00 0.00 -0.71 0.00 0.00 33.22 31.36 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 1.22 0.00 -3.75 7.83 7.64 -1.16 -5.05 113.62 120.35 2ckb n SER 55 Ca 0.11 -0.44 -0.04 0.00 1.01 0.00 0.00 58.87 59.51 2ckb n SER 55 Cb 0.36 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.55 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 -2.15 -0.15 0.10 1.43 -0.12 -1.26 -3.27 117.98 112.56 2ckb s PHE 56 Ca 0.00 -0.17 0.02 0.00 -0.05 0.00 0.00 56.93 56.73 2ckb s PHE 56 Cb 0.00 0.64 -0.04 0.00 -0.63 0.00 0.00 43.02 42.99 2ckb s PHE 56 CO 0.00 -0.86 -0.07 0.45 -0.05 0.00 0.00 175.22 174.69 2ckb s SER 57 N -2.92 1.16 0.22 1.98 0.15 0.01 -4.85 113.70 109.45 2ckb s SER 57 Ca 0.12 -0.99 0.06 0.00 0.70 0.00 0.00 55.95 55.84 2ckb s SER 57 Cb -0.02 0.09 0.22 0.00 -1.71 0.00 0.00 66.02 64.60 2ckb s SER 57 CO 0.02 -0.45 0.42 0.29 1.20 0.00 0.00 173.24 174.72 2ckb n LYS 58 N -0.00 0.01 -0.77 5.44 4.01 -1.26 0.16 118.16 125.75 2ckb n LYS 58 Ca -0.12 0.35 -0.01 0.00 -0.51 0.00 0.00 58.31 58.02 2ckb n LYS 58 Cb 0.61 -0.89 0.26 0.00 -0.51 0.00 0.00 35.03 34.49 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 -1.72 3.86 0.00 4.39 5.75 -1.26 -4.94 116.55 122.63 2ckb n ASP 59 Ca 0.06 -3.31 0.00 0.00 -0.01 0.00 0.00 54.79 51.53 2ckb n ASP 59 Cb 0.48 -0.65 0.00 0.00 -1.03 0.00 0.00 41.12 39.92 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 -0.57 0.00 -0.64 2.11 5.03 0.42 -5.00 117.44 118.79 2ckb n TRP 60 Ca 0.33 0.00 -0.31 0.00 3.03 0.00 0.00 57.50 60.54 2ckb n TRP 60 Cb 1.13 -0.02 0.19 0.00 -1.03 0.00 0.00 31.31 31.58 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 0.34 -1.95 -4.30 -0.99 7.64 -1.22 -4.53 113.62 108.61 2ckb n SER 61 Ca 0.00 -0.02 -0.32 0.00 1.01 0.00 0.00 58.87 59.54 2ckb n SER 61 Cb 0.00 -1.12 -0.16 0.00 -1.01 0.00 0.00 64.21 61.92 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 -2.34 2.46 0.27 1.43 0.40 -1.09 -0.80 117.98 118.32 2ckb s PHE 62 Ca 0.61 -0.63 0.11 0.00 -0.60 0.00 0.00 56.93 56.42 2ckb s PHE 62 Cb -0.18 -1.60 -0.05 0.00 0.51 0.00 0.00 43.02 41.70 2ckb s PHE 62 CO 0.66 -0.16 -0.14 1.52 0.70 0.00 0.00 175.22 177.80 2ckb s TYR 63 N -0.26 2.41 -0.27 0.36 -0.85 -1.20 -3.75 117.35 113.80 2ckb s TYR 63 Ca -0.01 -0.30 -0.26 0.00 -0.52 0.00 0.00 57.07 55.99 2ckb s TYR 63 Cb -0.13 -1.05 0.12 0.00 0.38 0.00 0.00 41.96 41.28 2ckb s TYR 63 CO 0.03 0.69 1.02 -1.50 -1.52 0.00 0.00 175.55 174.27 2ckb s ILE 64 N -2.43 0.00 -0.45 -3.49 1.10 -0.78 -2.96 121.20 112.18 2ckb s ILE 64 Ca 0.30 0.00 -0.01 0.00 -0.51 0.00 0.00 60.65 60.43 2ckb s ILE 64 Cb -0.05 -1.00 0.12 0.00 0.15 0.00 0.00 42.46 41.68 2ckb s ILE 64 CO 0.16 0.00 0.23 -0.22 -2.11 0.00 0.00 174.94 173.00 2ckb s LEU 65 N 0.08 5.06 0.34 8.50 2.96 -1.26 -1.89 118.68 132.47 2ckb s LEU 65 Ca 0.03 -2.34 -0.26 0.00 -0.22 0.00 0.00 54.13 51.34 2ckb s LEU 65 Cb -0.05 -1.78 -0.09 0.00 0.50 0.00 0.00 46.19 44.77 2ckb s LEU 65 CO -0.05 -0.44 1.00 0.00 -1.32 0.00 0.00 176.35 175.54 2ckb s ALA 66 N 0.68 3.19 -0.24 5.97 0.00 -1.16 -3.36 121.76 126.84 2ckb s ALA 66 Ca 0.12 0.64 -0.08 0.00 0.00 0.00 0.00 51.96 52.63 2ckb s ALA 66 Cb -0.22 -3.23 0.11 0.00 0.00 0.00 0.00 23.12 19.78 2ckb s ALA 66 CO -0.04 -0.01 0.51 -3.38 0.00 0.00 0.00 175.76 172.84 2ckb s HIS 67 N -1.57 -1.02 0.00 0.00 -0.00 -0.75 -0.03 115.29 111.92 2ckb s HIS 67 Ca 0.52 1.82 0.00 0.00 -0.00 0.00 0.00 55.06 57.41 2ckb s HIS 67 Cb -0.22 0.49 0.00 0.00 -0.00 0.00 0.00 32.58 32.86 2ckb s HIS 67 CO 0.27 -0.56 0.00 0.25 -0.00 0.00 0.00 174.74 174.70 2ckb n THR 68 N 5.41 0.00 0.00 -5.38 -2.24 0.15 -3.32 114.28 108.90 2ckb n THR 68 Ca -0.10 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.68 2ckb n THR 68 Cb 0.49 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.72 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 -4.60 120.64 112.31 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 0.00 0.00 0.27 0.00 0.00 31.44 31.71 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 -0.37 -0.02 -0.19 4.31 -0.71 -1.11 -4.84 117.98 115.05 2ckb s PHE 70 Ca 0.00 -0.41 -0.02 0.00 -1.04 0.00 0.00 56.93 55.47 2ckb s PHE 70 Cb 0.00 0.71 0.06 0.00 -1.21 0.00 0.00 43.02 42.57 2ckb s PHE 70 CO 0.00 -1.04 0.00 0.99 -1.34 0.00 0.00 175.22 173.83 2ckb s THR 71 N -2.78 0.84 0.50 -4.49 2.01 -1.26 0.14 115.64 110.59 2ckb s THR 71 Ca 0.16 -0.69 -0.02 0.00 0.31 0.00 0.00 61.69 61.45 2ckb s THR 71 Cb -0.03 -1.22 -0.00 0.00 0.01 0.00 0.00 72.50 71.26 2ckb s THR 71 CO 0.06 -0.11 0.76 -2.16 -0.69 0.00 0.00 174.62 172.48 2ckb s PRO 72 N 1.72 3.08 -0.18 4.92 0.04 -1.26 -4.86 135.00 138.46 2ckb s PRO 72 Ca -0.02 -0.24 -0.12 0.00 0.04 0.00 0.00 61.00 60.66 2ckb s PRO 72 Cb -0.17 -2.44 0.05 0.00 0.04 0.00 0.00 34.50 31.98 2ckb s PRO 72 CO -0.07 -0.40 0.45 0.95 0.04 0.00 0.00 177.00 177.97 2ckb s THR 73 N -2.72 -0.01 0.50 1.26 -4.23 -1.26 -0.76 115.64 108.41 2ckb s THR 73 Ca 0.50 0.05 0.35 0.00 -1.18 0.00 0.00 61.69 61.40 2ckb s THR 73 Cb -0.10 -0.65 0.51 0.00 1.34 0.00 0.00 72.50 73.60 2ckb s THR 73 CO 0.41 0.02 1.25 1.21 -0.54 0.00 0.00 174.62 176.97 2ckb n GLU 74 N 3.68 0.01 -0.03 3.99 4.07 -1.26 -2.19 120.64 128.91 2ckb n GLU 74 Ca -0.19 0.91 -0.12 0.00 -0.06 0.00 0.00 57.16 57.70 2ckb n GLU 74 Cb 0.56 -2.17 -0.07 0.00 -0.06 0.00 0.00 31.44 29.70 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 1.21 -0.09 6.31 1.35 -2.04 -3.46 112.91 116.19 2ckb h THR 75 Ca 0.65 -0.66 0.00 0.00 -0.55 0.00 0.00 66.41 65.85 2ckb h THR 75 Cb 2.95 1.45 0.00 0.00 -1.73 0.00 0.00 68.15 70.83 2ckb h THR 75 CO -0.01 0.19 0.00 0.47 -0.25 0.00 0.00 175.52 175.92 2ckb n ASP 76 N -4.86 -0.18 -2.85 5.36 9.92 -0.93 -5.08 116.55 117.94 2ckb n ASP 76 Ca -0.06 0.00 0.02 0.00 -0.53 0.00 0.00 54.79 54.22 2ckb n ASP 76 Cb 0.16 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.65 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 -0.09 -0.27 0.30 -3.53 -4.23 -1.26 -5.05 115.64 101.51 2ckb s THR 77 Ca 0.00 0.00 -0.08 0.00 -1.18 0.00 0.00 61.69 60.43 2ckb s THR 77 Cb 0.00 -0.03 -0.06 0.00 1.34 0.00 0.00 72.50 73.74 2ckb s THR 77 CO 0.00 0.00 0.62 -0.31 -0.54 0.00 0.00 174.62 174.39 2ckb s TYR 78 N 2.08 3.45 0.00 3.99 1.51 -1.26 -2.85 117.35 124.28 2ckb s TYR 78 Ca 0.16 0.85 0.00 0.00 -1.01 0.00 0.00 57.07 57.08 2ckb s TYR 78 Cb 0.02 -2.27 0.00 0.00 -0.11 0.00 0.00 41.96 39.60 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 -0.72 0.00 -3.60 3.71 0.00 -1.08 -0.71 120.51 118.11 2ckb n ALA 79 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.30 2ckb n ALA 79 Cb 0.53 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.92 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 -0.14 1.81 -0.22 0.00 3.52 -0.43 0.12 118.95 123.60 2ckb s ARG 81 Ca -0.03 -1.14 -0.04 0.00 -0.13 0.00 0.00 55.73 54.39 2ckb s ARG 81 Cb -0.03 -2.10 0.08 0.00 -1.56 0.00 0.00 34.95 31.33 2ckb s ARG 81 CO 0.03 0.49 0.10 0.08 -0.81 0.00 0.00 175.30 175.19 2ckb s VAL 82 N -1.05 0.05 -0.11 7.11 1.01 0.36 -0.80 120.40 126.96 2ckb s VAL 82 Ca 0.16 -0.50 -0.30 0.00 0.00 0.00 0.00 61.98 61.35 2ckb s VAL 82 Cb -0.10 -0.84 -0.01 0.00 0.00 0.00 0.00 36.38 35.42 2ckb s VAL 82 CO 0.08 -0.46 1.07 -0.54 0.00 0.00 0.00 175.10 175.25 2ckb s LYS 83 N 2.06 4.38 -0.04 2.72 1.02 0.14 -4.46 119.74 125.56 2ckb s LYS 83 Ca 0.05 1.46 -0.27 0.00 0.02 0.00 0.00 55.97 57.23 2ckb s LYS 83 Cb -0.16 -3.57 0.06 0.00 -0.52 0.00 0.00 37.83 33.64 2ckb s LYS 83 CO -0.20 -0.40 0.59 -1.58 -0.92 0.00 0.00 175.35 172.84 2ckb s HIS 84 N 2.28 -0.54 -2.00 3.18 2.46 -1.26 -1.68 115.29 117.72 2ckb s HIS 84 Ca 0.50 0.91 0.17 0.00 0.47 0.00 0.00 55.06 57.11 2ckb s HIS 84 Cb -0.19 0.34 1.04 0.00 -0.13 0.00 0.00 32.58 33.63 2ckb s HIS 84 CO 0.17 -0.56 1.48 -0.25 -2.47 0.00 0.00 174.74 173.11 2ckb n ASP 85 N 0.97 0.00 -0.08 9.88 9.92 -1.26 -3.30 116.55 132.68 2ckb n ASP 85 Ca -0.20 -0.85 -0.15 0.00 -0.53 0.00 0.00 54.79 53.06 2ckb n ASP 85 Cb 0.57 0.00 -0.12 0.00 -0.64 0.00 0.00 41.12 40.93 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 -3.33 -2.24 4.64 -1.97 -3.46 113.55 107.20 2ckb h SER 86 Ca 0.00 -0.85 -0.51 0.00 -0.47 0.00 0.00 61.79 59.96 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 1.09 -0.07 -0.04 -0.87 0.00 0.00 176.83 176.93 2ckb s MET 87 N -2.23 3.66 -0.05 4.77 -1.94 -1.21 -4.93 119.30 117.39 2ckb s MET 87 Ca -0.20 0.12 -0.06 0.00 -1.71 0.00 0.00 55.69 53.83 2ckb s MET 87 Cb -0.01 -2.58 -0.04 0.00 2.01 0.00 0.00 34.83 34.22 2ckb s MET 87 CO 0.64 0.14 0.33 0.00 -0.01 0.00 0.00 175.02 176.12 2ckb h ALA 88 N 1.52 -0.30 -2.77 3.03 0.00 -1.89 -3.44 119.26 115.42 2ckb h ALA 88 Ca -0.48 -0.05 -0.67 0.00 0.00 0.00 0.00 54.91 53.72 2ckb h ALA 88 Cb 1.19 0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.99 2ckb h ALA 88 CO 0.65 -0.28 -0.50 -1.21 0.00 0.00 0.00 179.25 177.91 2ckb s GLU 89 N -2.28 3.42 0.24 0.00 0.41 -1.26 -4.97 118.70 114.26 2ckb s GLU 89 Ca -0.03 -0.17 0.00 0.00 -0.41 0.00 0.00 54.97 54.35 2ckb s GLU 89 Cb 0.00 -3.15 0.00 0.00 -1.78 0.00 0.00 34.13 29.21 2ckb s GLU 89 CO 0.10 0.74 0.45 -2.30 -0.49 0.00 0.00 175.26 173.76 2ckb n PRO 90 N 2.09 0.01 -1.87 0.39 -0.02 -1.26 -4.94 135.00 129.40 2ckb n PRO 90 Ca -0.20 0.35 0.00 0.00 -2.02 0.00 0.00 63.50 61.63 2ckb n PRO 90 Cb 0.55 -1.26 0.00 0.00 -0.02 0.00 0.00 33.50 32.77 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 -1.24 -2.09 -4.13 -0.52 4.81 -1.26 -0.49 118.16 113.24 2ckb n LYS 91 Ca 0.00 1.49 -0.24 0.00 -0.87 0.00 0.00 58.31 58.69 2ckb n LYS 91 Cb 0.45 -2.00 -0.05 0.00 0.02 0.00 0.00 35.03 33.44 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 -0.21 4.33 -0.03 3.15 2.01 -1.25 -1.99 115.64 121.65 2ckb s THR 92 Ca 0.00 -1.35 -0.01 0.00 0.31 0.00 0.00 61.69 60.64 2ckb s THR 92 Cb 0.00 -3.29 0.03 0.00 0.01 0.00 0.00 72.50 69.25 2ckb s THR 92 CO 0.00 -0.27 0.06 -0.69 -0.69 0.00 0.00 174.62 173.03 2ckb s VAL 93 N -2.01 -0.05 -0.11 3.82 1.01 0.32 -4.92 120.40 118.46 2ckb s VAL 93 Ca 0.32 0.18 -0.13 0.00 0.00 0.00 0.00 61.98 62.35 2ckb s VAL 93 Cb -0.08 -0.12 -0.05 0.00 0.00 0.00 0.00 36.38 36.13 2ckb s VAL 93 CO 0.24 0.07 0.29 -0.31 0.00 0.00 0.00 175.10 175.39 2ckb s TYR 94 N 0.96 3.56 -0.05 5.22 2.02 -1.26 0.68 117.35 128.49 2ckb s TYR 94 Ca -0.08 0.69 -0.30 0.00 -0.37 0.00 0.00 57.07 57.02 2ckb s TYR 94 Cb -0.11 -2.24 -0.07 0.00 -0.40 0.00 0.00 41.96 39.14 2ckb s TYR 94 CO -0.03 0.46 1.88 -0.46 -1.57 0.00 0.00 175.55 175.82 2ckb s TRP 95 N -0.28 1.54 -0.41 2.71 -0.00 0.11 -4.88 118.94 117.74 2ckb s TRP 95 Ca 0.18 -0.04 0.03 0.00 -0.00 0.00 0.00 56.10 56.28 2ckb s TRP 95 Cb -0.14 -4.09 0.58 0.00 -0.00 0.00 0.00 33.47 29.83 2ckb s TRP 95 CO 0.06 -4.61 1.83 -3.47 -0.00 0.00 0.00 176.95 170.77 2ckb n ASP 96 N 8.12 3.91 0.00 5.86 -0.08 -1.26 -4.77 116.55 128.32 2ckb n ASP 96 Ca 0.20 -3.45 0.00 0.00 -1.51 0.00 0.00 54.79 50.04 2ckb n ASP 96 Cb 0.43 -0.81 0.00 0.00 2.34 0.00 0.00 41.12 43.07 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 -0.95 0.00 -1.01 -0.67 0.63 -1.26 -1.63 116.66 111.77 2ckb n ARG 97 Ca 0.54 0.00 -0.39 0.00 -0.92 0.00 0.00 57.85 57.08 2ckb n ARG 97 Cb 1.49 0.00 -0.09 0.00 0.45 0.00 0.00 32.46 34.31 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 1.51 1.75 0.00 6.15 5.68 -1.26 -4.92 116.55 125.46 2ckb n ASP 98 Ca 0.00 -2.58 0.00 0.00 -0.50 0.00 0.00 54.79 51.71 2ckb n ASP 98 Cb 0.00 -0.98 0.00 0.00 -1.14 0.00 0.00 41.12 39.00 2ckb n ASP 98 CO 0.00 0.00 0.00 0.80 -1.33 0.00 0.00 177.20 176.67