#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lek s GLN 2 N 0.00 1.64 -0.07 0.38 0.74 -1.26 -3.97 119.66 117.12 1lek s GLN 2 Ca 0.00 -0.78 0.04 0.00 0.05 0.00 0.00 55.36 54.68 1lek s GLN 2 Cb 0.00 -2.34 -0.00 0.00 1.10 0.00 0.00 33.01 31.77 1lek s GLN 2 CO 0.00 -0.50 -0.21 0.15 -0.55 0.00 0.00 175.29 174.18 1lek s LYS 3 N 1.49 2.47 0.21 1.67 1.02 0.33 -4.93 119.74 122.00 1lek s LYS 3 Ca -0.02 -0.77 -0.30 0.00 0.02 0.00 0.00 55.97 54.90 1lek s LYS 3 Cb -0.17 -1.99 -0.09 0.00 -0.52 0.00 0.00 37.83 35.07 1lek s LYS 3 CO -0.07 0.23 1.24 0.99 -0.92 0.00 0.00 175.35 176.82 1lek s THR 4 N 0.17 3.36 0.37 2.17 2.01 -1.26 -2.42 115.64 120.05 1lek s THR 4 Ca -0.11 1.17 -0.26 0.00 0.31 0.00 0.00 61.69 62.80 1lek s THR 4 Cb -0.15 -3.75 -0.09 0.00 0.01 0.00 0.00 72.50 68.52 1lek s THR 4 CO 0.05 0.20 1.11 -2.16 -0.69 0.00 0.00 174.62 173.13 1lek s PRO 5 N -0.40 4.23 0.02 4.92 0.04 -1.26 -4.58 135.00 137.97 1lek s PRO 5 Ca 0.53 1.72 -0.18 0.00 0.04 0.00 0.00 61.00 63.11 1lek s PRO 5 Cb -0.35 -2.75 -0.06 0.00 0.04 0.00 0.00 34.50 31.39 1lek s PRO 5 CO 0.39 -0.14 0.52 -0.65 0.04 0.00 0.00 177.00 177.16 1lek s GLN 6 N -2.17 4.16 -0.17 4.56 -1.52 0.40 -4.89 119.66 120.04 1lek s GLN 6 Ca 0.54 0.62 0.01 0.00 -1.95 0.00 0.00 55.36 54.58 1lek s GLN 6 Cb -0.28 -3.28 0.03 0.00 -0.22 0.00 0.00 33.01 29.26 1lek s GLN 6 CO 0.35 0.55 -0.14 0.42 -0.25 0.00 0.00 175.29 176.22 1lek s ILE 7 N -0.72 1.72 -0.10 1.08 1.01 -1.26 -0.94 121.20 121.99 1lek s ILE 7 Ca 0.28 -0.83 0.04 0.00 0.00 0.00 0.00 60.65 60.13 1lek s ILE 7 Cb -0.18 -1.65 -0.00 0.00 0.01 0.00 0.00 42.46 40.64 1lek s ILE 7 CO 0.16 0.39 -0.24 -1.10 0.00 0.00 0.00 174.94 174.16 1lek s GLN 8 N 1.41 3.06 -0.14 2.79 -0.21 -0.52 -4.98 119.66 121.07 1lek s GLN 8 Ca 0.03 -0.87 0.02 0.00 0.02 0.00 0.00 55.36 54.55 1lek s GLN 8 Cb -0.14 -2.31 0.00 0.00 1.00 0.00 0.00 33.01 31.56 1lek s GLN 8 CO -0.10 0.18 -0.19 0.08 -2.12 0.00 0.00 175.29 173.13 1lek s VAL 9 N 0.35 2.37 0.12 1.09 1.01 -1.26 -0.50 120.40 123.57 1lek s VAL 9 Ca -0.19 -0.88 -0.24 0.00 0.00 0.00 0.00 61.98 60.67 1lek s VAL 9 Cb -0.18 -1.96 0.07 0.00 0.00 0.00 0.00 36.38 34.30 1lek s VAL 9 CO 0.09 0.54 0.59 -0.72 0.00 0.00 0.00 175.10 175.60 1lek s TYR 10 N 0.68 -0.53 0.22 5.22 1.13 -0.40 -4.59 117.35 119.08 1lek s TYR 10 Ca -0.09 0.43 0.01 0.00 -1.41 0.00 0.00 57.07 56.02 1lek s TYR 10 Cb -0.16 0.50 -0.04 0.00 -1.10 0.00 0.00 41.96 41.16 1lek s TYR 10 CO 0.02 -0.79 0.38 -1.54 -2.51 0.00 0.00 175.55 171.12 1lek s SER 11 N -2.45 6.35 0.07 -0.18 1.04 -1.26 0.33 113.70 117.60 1lek s SER 11 Ca -0.01 0.29 -0.18 0.00 0.48 0.00 0.00 55.95 56.53 1lek s SER 11 Cb -0.01 -1.96 -0.11 0.00 0.10 0.00 0.00 66.02 64.05 1lek s SER 11 CO -0.08 -0.06 1.42 -0.09 0.98 0.00 0.00 173.24 175.41 1lek h ARG 12 N 1.69 0.47 -6.29 4.02 9.65 -1.47 -3.45 114.38 118.99 1lek h ARG 12 Ca -0.49 -0.21 -0.58 0.00 -1.10 0.00 0.00 59.98 57.60 1lek h ARG 12 Cb 1.20 -0.01 -0.11 0.00 -1.39 0.00 0.00 29.97 29.66 1lek h ARG 12 CO 0.66 0.75 -0.67 -1.01 2.80 0.00 0.00 179.97 182.50 1lek s HIS 13 N -4.56 2.71 0.32 2.20 3.76 -1.26 -5.04 115.29 113.42 1lek s HIS 13 Ca -0.14 -0.20 -0.29 0.00 -0.15 0.00 0.00 55.06 54.27 1lek s HIS 13 Cb 0.07 -1.25 -0.11 0.00 1.11 0.00 0.00 32.58 32.39 1lek s HIS 13 CO 0.77 0.57 1.58 -2.30 -0.85 0.00 0.00 174.74 174.51 1lek n PRO 14 N -0.51 2.73 -1.92 8.40 -0.02 -1.26 -4.87 135.00 137.55 1lek n PRO 14 Ca -0.08 0.97 -0.40 0.00 -2.02 0.00 0.00 63.50 61.97 1lek n PRO 14 Cb 0.57 -2.75 0.00 0.00 -0.02 0.00 0.00 33.50 31.31 1lek n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1lek s PRO 15 N -0.92 3.92 -0.18 0.52 0.04 -1.26 -5.03 135.00 132.09 1lek s PRO 15 Ca 0.61 2.33 -0.04 0.00 0.04 0.00 0.00 61.00 63.94 1lek s PRO 15 Cb -0.48 -2.78 0.09 0.00 0.04 0.00 0.00 34.50 31.36 1lek s PRO 15 CO 0.52 -0.59 0.24 -1.21 0.04 0.00 0.00 177.00 176.00 1lek s GLU 16 N -2.25 0.19 0.08 4.56 2.02 -1.26 -5.12 118.70 116.91 1lek s GLU 16 Ca 0.57 0.38 -0.36 0.00 0.02 0.00 0.00 54.97 55.58 1lek s GLU 16 Cb -0.42 -0.82 -0.16 0.00 0.10 0.00 0.00 34.13 32.83 1lek s GLU 16 CO 0.54 -0.55 1.40 0.09 0.02 0.00 0.00 175.26 176.76 1lek n ASN 17 N 5.33 1.90 0.00 -0.19 3.02 -1.26 -1.27 115.26 122.79 1lek n ASN 17 Ca -0.05 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1lek n ASN 17 Cb 0.50 -1.22 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 1lek n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1lek n GLY 18 N 2.73 1.48 3.55 7.41 0.00 -0.25 -5.00 105.19 115.10 1lek n GLY 18 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.86 1lek n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1lek s LYS 19 N -0.52 3.80 0.33 1.61 3.01 -0.40 -4.97 119.74 122.61 1lek s LYS 19 Ca 0.00 -0.43 -0.27 0.00 -1.01 0.00 0.00 55.97 54.26 1lek s LYS 19 Cb 0.00 -3.16 -0.13 0.00 -1.01 0.00 0.00 37.83 33.53 1lek s LYS 19 CO 0.00 0.14 0.97 -2.30 0.51 0.00 0.00 175.35 174.67 1lek n PRO 20 N 3.91 1.28 -1.58 -1.68 -0.02 -1.26 -4.15 135.00 131.49 1lek n PRO 20 Ca -0.17 0.45 -0.01 0.00 -2.02 0.00 0.00 63.50 61.75 1lek n PRO 20 Cb 0.52 -1.85 -0.00 0.00 -0.02 0.00 0.00 33.50 32.15 1lek n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1lek n ASN 21 N 1.07 -0.14 -3.88 2.55 2.85 0.21 -4.96 115.26 112.96 1lek n ASN 21 Ca 0.10 -1.15 -0.20 0.00 -0.11 0.00 0.00 54.58 53.22 1lek n ASN 21 Cb 0.34 0.26 -0.16 0.00 1.24 0.00 0.00 39.78 41.45 1lek n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1lek s ILE 22 N -2.63 0.47 -0.14 -1.44 1.01 -1.26 -1.34 121.20 115.87 1lek s ILE 22 Ca 0.02 -0.08 -0.07 0.00 0.00 0.00 0.00 60.65 60.52 1lek s ILE 22 Cb -0.00 -0.51 -0.04 0.00 0.01 0.00 0.00 42.46 41.91 1lek s ILE 22 CO 0.02 0.21 0.10 -0.22 0.00 0.00 0.00 174.94 175.05 1lek s LEU 23 N 0.95 4.11 0.04 2.97 2.96 0.49 -1.04 118.68 129.18 1lek s LEU 23 Ca -0.11 0.29 0.09 0.00 -0.22 0.00 0.00 54.13 54.18 1lek s LEU 23 Cb -0.14 -2.02 -0.03 0.00 0.50 0.00 0.00 46.19 44.51 1lek s LEU 23 CO -0.00 0.31 -0.24 0.20 -1.32 0.00 0.00 176.35 175.29 1lek s ASN 24 N -0.42 2.93 -0.25 3.68 0.01 0.15 -1.77 114.94 119.27 1lek s ASN 24 Ca 0.11 -0.57 -0.02 0.00 -0.71 0.00 0.00 52.86 51.68 1lek s ASN 24 Cb -0.12 -0.26 0.08 0.00 0.41 0.00 0.00 41.25 41.36 1lek s ASN 24 CO 0.02 0.23 0.05 0.00 -1.51 0.00 0.00 177.10 175.88 1lek s TYR 26 N 1.71 3.18 -0.25 0.00 5.04 0.34 -1.07 117.35 126.30 1lek s TYR 26 Ca 0.03 -0.16 -0.07 0.00 -2.44 0.00 0.00 57.07 54.43 1lek s TYR 26 Cb -0.17 -2.35 -0.03 0.00 0.35 0.00 0.00 41.96 39.76 1lek s TYR 26 CO -0.15 -0.28 0.06 0.08 -1.34 0.00 0.00 175.55 173.92 1lek s VAL 27 N 1.70 4.21 0.27 3.14 1.01 -0.16 -1.44 120.40 129.13 1lek s VAL 27 Ca 0.06 -0.21 0.02 0.00 0.00 0.00 0.00 61.98 61.85 1lek s VAL 27 Cb -0.16 -2.96 -0.05 0.00 0.00 0.00 0.00 36.38 33.20 1lek s VAL 27 CO 0.08 0.35 0.09 0.42 0.00 0.00 0.00 175.10 176.04 1lek s THR 28 N 1.60 0.64 -1.52 3.92 -4.23 -0.11 -1.16 115.64 114.78 1lek s THR 28 Ca 0.06 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 58.44 1lek s THR 28 Cb -0.15 -2.66 0.08 0.00 1.34 0.00 0.00 72.50 71.11 1lek s THR 28 CO 0.03 0.00 0.94 0.00 -0.54 0.00 0.00 174.62 175.05 1lek n GLN 29 N -0.50 -5.38 -4.31 3.99 6.02 -0.44 -0.45 117.38 116.31 1lek n GLN 29 Ca -0.00 0.60 -0.23 0.00 -0.01 0.00 0.00 57.00 57.35 1lek n GLN 29 Cb 0.66 -5.49 -0.08 0.00 1.02 0.00 0.00 30.24 26.36 1lek n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1lek s PHE 30 N -3.27 2.61 -0.29 1.08 -0.12 -1.13 -4.39 117.98 112.47 1lek s PHE 30 Ca 0.64 -0.29 -0.21 0.00 -0.05 0.00 0.00 56.93 57.02 1lek s PHE 30 Cb -0.32 -1.26 0.15 0.00 -0.63 0.00 0.00 43.02 40.96 1lek s PHE 30 CO 0.79 0.58 1.10 -1.58 -0.05 0.00 0.00 175.22 176.07 1lek s HIS 31 N -2.40 -0.40 1.16 3.49 2.46 -1.02 -0.58 115.29 118.01 1lek s HIS 31 Ca 0.32 0.89 -0.15 0.00 0.47 0.00 0.00 55.06 56.60 1lek s HIS 31 Cb -0.05 0.35 0.27 0.00 -0.13 0.00 0.00 32.58 33.03 1lek s HIS 31 CO 0.19 -0.19 1.04 -1.25 -2.47 0.00 0.00 174.74 172.06 1lek s PRO 32 N 0.62 -0.91 0.37 2.88 0.04 -1.25 -0.51 135.00 136.24 1lek s PRO 32 Ca -0.01 0.53 0.11 0.00 0.04 0.00 0.00 61.00 61.66 1lek s PRO 32 Cb -0.04 -1.58 0.73 0.00 0.04 0.00 0.00 34.50 33.65 1lek s PRO 32 CO -0.11 -3.63 1.85 -1.00 0.04 0.00 0.00 177.00 174.15 1lek h PRO 33 N -2.54 0.11 -6.59 0.56 0.13 -1.97 -3.45 132.00 118.25 1lek h PRO 33 Ca -0.56 -0.04 -0.58 0.00 -0.87 0.00 0.00 66.00 63.95 1lek h PRO 33 Cb 1.33 -0.01 0.08 0.00 0.13 0.00 0.00 31.00 32.53 1lek h PRO 33 CO 0.49 0.39 0.68 1.58 -0.23 0.00 0.00 178.00 180.91 1lek n HIS 34 N -4.17 2.26 -3.59 1.56 -0.00 -1.26 -4.96 115.22 105.06 1lek n HIS 34 Ca -0.02 0.38 -0.08 0.00 0.46 0.00 0.00 57.72 58.46 1lek n HIS 34 Cb 0.35 -2.49 -0.05 0.00 -0.12 0.00 0.00 29.99 27.69 1lek n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1lek s ILE 35 N 0.18 0.00 -0.11 3.57 2.07 -1.26 -4.63 121.20 121.02 1lek s ILE 35 Ca 0.70 0.00 0.04 0.00 -1.41 0.00 0.00 60.65 59.98 1lek s ILE 35 Cb -0.64 -1.00 0.00 0.00 0.13 0.00 0.00 42.46 40.95 1lek s ILE 35 CO 0.47 0.00 -0.23 -1.61 -1.91 0.00 0.00 174.94 171.66 1lek s GLU 36 N -1.27 2.95 -0.06 3.50 2.02 -0.58 -4.97 118.70 120.28 1lek s GLU 36 Ca 0.02 -0.84 0.02 0.00 0.02 0.00 0.00 54.97 54.18 1lek s GLU 36 Cb -0.01 -2.27 0.02 0.00 0.10 0.00 0.00 34.13 31.98 1lek s GLU 36 CO -0.01 0.13 -0.09 0.42 0.02 0.00 0.00 175.26 175.73 1lek s ILE 37 N 0.46 0.93 -0.01 -1.63 1.01 -1.26 -0.81 121.20 119.87 1lek s ILE 37 Ca -0.16 -0.34 0.03 0.00 0.00 0.00 0.00 60.65 60.17 1lek s ILE 37 Cb -0.17 -0.88 -0.00 0.00 0.01 0.00 0.00 42.46 41.41 1lek s ILE 37 CO 0.07 0.31 -0.10 -1.10 0.00 0.00 0.00 174.94 174.12 1lek s GLN 38 N 0.83 0.86 -0.12 2.79 -0.21 -0.31 -5.00 119.66 118.50 1lek s GLN 38 Ca -0.12 -0.35 -0.05 0.00 0.02 0.00 0.00 55.36 54.86 1lek s GLN 38 Cb -0.15 -0.83 -0.04 0.00 1.00 0.00 0.00 33.01 33.00 1lek s GLN 38 CO 0.02 0.19 0.06 -1.64 -2.12 0.00 0.00 175.29 171.79 1lek s MET 39 N -0.11 3.41 0.09 2.91 -1.94 -1.26 -0.46 119.30 121.93 1lek s MET 39 Ca 0.02 -0.31 0.10 0.00 -1.71 0.00 0.00 55.69 53.79 1lek s MET 39 Cb -0.05 -3.03 -0.03 0.00 2.01 0.00 0.00 34.83 33.73 1lek s MET 39 CO -0.00 0.60 -0.26 -0.51 -0.01 0.00 0.00 175.02 174.83 1lek s LEU 40 N -0.55 2.25 -0.18 -0.03 1.43 0.63 -0.33 118.68 121.90 1lek s LEU 40 Ca 0.11 -0.67 0.01 0.00 -1.03 0.00 0.00 54.13 52.54 1lek s LEU 40 Cb -0.12 -1.21 0.03 0.00 0.03 0.00 0.00 46.19 44.92 1lek s LEU 40 CO 0.02 0.20 -0.13 -0.75 0.23 0.00 0.00 176.35 175.93 1lek s LYS 41 N -1.69 2.23 -1.44 1.70 2.20 0.60 -2.04 119.74 121.30 1lek s LYS 41 Ca 0.12 -0.76 -0.06 0.00 -0.36 0.00 0.00 55.97 54.92 1lek s LYS 41 Cb -0.10 -2.33 0.04 0.00 -1.51 0.00 0.00 37.83 33.93 1lek s LYS 41 CO 0.04 -0.34 0.74 0.09 -0.36 0.00 0.00 175.35 175.52 1lek n ASN 42 N 4.70 -2.34 0.00 1.43 3.02 0.17 -1.29 115.26 120.96 1lek n ASN 42 Ca -0.16 -0.87 0.00 0.00 -0.03 0.00 0.00 54.58 53.52 1lek n ASN 42 Cb 0.48 -3.65 0.00 0.00 -0.61 0.00 0.00 39.78 36.00 1lek n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1lek n GLY 43 N -1.69 0.62 3.40 7.41 0.00 -1.26 -5.00 105.19 108.66 1lek n GLY 43 Ca -0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 1lek n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1lek s LYS 44 N -0.36 2.70 0.22 1.61 2.20 -0.41 -5.05 119.74 120.65 1lek s LYS 44 Ca 0.00 -0.75 -0.32 0.00 -0.36 0.00 0.00 55.97 54.54 1lek s LYS 44 Cb 0.00 -2.37 -0.13 0.00 -1.51 0.00 0.00 37.83 33.82 1lek s LYS 44 CO 0.00 0.47 1.61 1.17 -0.36 0.00 0.00 175.35 178.24 1lek n LYS 45 N 2.73 2.49 -2.91 4.03 4.81 -1.26 -0.30 118.16 127.76 1lek n LYS 45 Ca -0.17 0.89 -0.41 0.00 -0.87 0.00 0.00 58.31 57.75 1lek n LYS 45 Cb 0.52 -2.68 -0.04 0.00 0.02 0.00 0.00 35.03 32.85 1lek n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1lek s ILE 46 N 0.63 4.92 0.13 3.15 1.01 0.55 -4.83 121.20 126.76 1lek s ILE 46 Ca 0.72 1.63 -0.13 0.00 0.00 0.00 0.00 60.65 62.87 1lek s ILE 46 Cb -0.57 -4.13 -0.03 0.00 0.01 0.00 0.00 42.46 37.74 1lek s ILE 46 CO 0.40 0.10 1.52 1.55 0.00 0.00 0.00 174.94 178.51 1lek h PRO 47 N 7.13 0.80 -1.27 2.79 0.13 -1.93 -3.36 132.00 136.29 1lek h PRO 47 Ca -0.34 -0.32 -0.36 0.00 -0.87 0.00 0.00 66.00 64.11 1lek h PRO 47 Cb 1.16 -0.04 -0.17 0.00 0.13 0.00 0.00 31.00 32.08 1lek h PRO 47 CO 0.81 0.94 0.46 0.36 -0.23 0.00 0.00 178.00 180.34 1lek n LYS 48 N -4.30 1.89 -2.17 0.86 -0.00 -1.26 -4.98 118.16 108.20 1lek n LYS 48 Ca -0.01 -1.85 -0.42 0.00 -0.00 0.00 0.00 58.31 56.03 1lek n LYS 48 Cb 0.39 -1.73 -0.03 0.00 -0.00 0.00 0.00 35.03 33.66 1lek n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1lek s VAL 49 N -2.48 3.38 -0.15 0.58 1.01 -1.26 -4.86 120.40 116.63 1lek s VAL 49 Ca 0.36 0.95 -0.11 0.00 0.00 0.00 0.00 61.98 63.18 1lek s VAL 49 Cb 0.29 -3.61 -0.05 0.00 0.00 0.00 0.00 36.38 33.01 1lek s VAL 49 CO 0.02 0.05 0.21 -1.61 0.00 0.00 0.00 175.10 173.77 1lek s GLU 50 N 1.45 3.98 -0.16 2.72 2.02 -0.42 -4.92 118.70 123.37 1lek s GLU 50 Ca 0.65 -0.05 -0.08 0.00 0.02 0.00 0.00 54.97 55.52 1lek s GLU 50 Cb -0.36 -3.34 -0.04 0.00 0.10 0.00 0.00 34.13 30.49 1lek s GLU 50 CO 0.30 0.45 0.10 -1.64 0.02 0.00 0.00 175.26 174.48 1lek s MET 51 N -0.12 3.78 0.30 1.61 -1.94 -1.26 -1.11 119.30 120.56 1lek s MET 51 Ca 0.14 -0.25 -0.11 0.00 -1.71 0.00 0.00 55.69 53.76 1lek s MET 51 Cb -0.12 -3.23 0.04 0.00 2.01 0.00 0.00 34.83 33.53 1lek s MET 51 CO 0.03 0.48 0.60 -1.13 -0.01 0.00 0.00 175.02 174.99 1lek n SER 52 N 2.92 -1.76 -3.99 3.03 3.41 0.97 -4.99 113.62 113.20 1lek n SER 52 Ca -0.18 -2.24 -0.29 0.00 -0.26 0.00 0.00 58.87 55.91 1lek n SER 52 Cb 0.53 2.93 -0.01 0.00 -0.26 0.00 0.00 64.21 67.41 1lek n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1lek n ASP 53 N -1.42 -2.17 -4.73 4.04 8.00 -1.26 -0.36 116.55 118.65 1lek n ASP 53 Ca -0.07 -0.94 -0.41 0.00 0.71 0.00 0.00 54.79 54.08 1lek n ASP 53 Cb 0.46 -3.26 -0.04 0.00 -0.02 0.00 0.00 41.12 38.25 1lek n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1lek s MET 54 N -6.60 4.68 0.10 -1.24 1.75 -1.26 -4.16 119.30 112.57 1lek s MET 54 Ca 0.34 1.51 -0.12 0.00 -1.25 0.00 0.00 55.69 56.18 1lek s MET 54 Cb -0.18 -3.35 0.04 0.00 2.84 0.00 0.00 34.83 34.18 1lek s MET 54 CO 0.88 0.19 0.56 -1.13 -0.65 0.00 0.00 175.02 174.88 1lek n SER 55 N 2.66 -0.95 -3.82 1.11 3.41 0.15 -4.99 113.62 111.20 1lek n SER 55 Ca 0.02 -1.49 -0.12 0.00 -0.26 0.00 0.00 58.87 57.02 1lek n SER 55 Cb 0.48 1.54 -0.10 0.00 -0.26 0.00 0.00 64.21 65.87 1lek n SER 55 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 175.04 175.60 1lek s PHE 56 N -3.87 -0.09 0.43 7.33 -0.71 -1.26 0.03 117.98 119.83 1lek s PHE 56 Ca 0.13 0.15 -0.06 0.00 -1.04 0.00 0.00 56.93 56.10 1lek s PHE 56 Cb -0.02 0.02 0.10 0.00 -1.21 0.00 0.00 43.02 41.91 1lek s PHE 56 CO 0.03 -0.27 0.58 -1.13 -1.34 0.00 0.00 175.22 173.09 1lek n SER 57 N 1.77 0.13 0.24 1.98 3.41 -0.86 -4.87 113.62 115.41 1lek n SER 57 Ca -0.20 -1.26 0.08 0.00 -0.26 0.00 0.00 58.87 57.23 1lek n SER 57 Cb 0.56 -0.44 0.58 0.00 -0.26 0.00 0.00 64.21 64.65 1lek n SER 57 CO 0.00 0.00 0.00 0.07 -0.16 0.00 0.00 175.04 174.95 1lek h LYS 58 N 0.00 0.00 -0.35 4.33 2.10 -2.02 -0.58 116.57 120.04 1lek h LYS 58 Ca -0.19 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.46 1lek h LYS 58 Cb 0.54 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.87 1lek h LYS 58 CO 0.14 0.18 0.00 -0.40 -2.00 0.00 0.00 179.45 177.37 1lek n ASP 59 N -4.04 1.61 0.00 7.07 5.75 -1.26 -4.90 116.55 120.78 1lek n ASP 59 Ca -0.02 -2.05 0.00 0.00 -0.01 0.00 0.00 54.79 52.71 1lek n ASP 59 Cb 0.26 -0.23 0.00 0.00 -1.03 0.00 0.00 41.12 40.11 1lek n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1lek n TRP 60 N 0.27 0.00 -2.42 2.11 7.02 -0.23 -5.01 117.44 119.19 1lek n TRP 60 Ca 0.09 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.20 1lek n TRP 60 Cb 0.28 -0.69 -0.03 0.00 -2.42 0.00 0.00 31.31 28.45 1lek n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1lek s SER 61 N -2.47 6.55 0.47 -0.99 1.04 -1.26 -4.71 113.70 112.33 1lek s SER 61 Ca 0.00 2.17 -0.15 0.00 0.48 0.00 0.00 55.95 58.45 1lek s SER 61 Cb 0.00 -2.60 -0.08 0.00 0.10 0.00 0.00 66.02 63.45 1lek s SER 61 CO 0.00 -0.64 0.91 -0.36 0.98 0.00 0.00 173.24 174.13 1lek s PHE 62 N -1.58 3.44 -0.01 5.02 0.40 0.25 -2.02 117.98 123.48 1lek s PHE 62 Ca 0.59 1.35 0.01 0.00 -0.60 0.00 0.00 56.93 58.28 1lek s PHE 62 Cb -0.25 -2.69 0.00 0.00 0.51 0.00 0.00 43.02 40.59 1lek s PHE 62 CO 0.32 -0.25 -0.03 0.71 0.70 0.00 0.00 175.22 176.66 1lek s TYR 63 N -2.49 0.30 -0.05 0.36 1.51 0.10 -1.33 117.35 115.75 1lek s TYR 63 Ca 0.57 -0.05 -0.26 0.00 -1.01 0.00 0.00 57.07 56.32 1lek s TYR 63 Cb -0.10 -0.22 0.06 0.00 -0.11 0.00 0.00 41.96 41.59 1lek s TYR 63 CO 0.29 -0.02 0.57 -1.50 -1.11 0.00 0.00 175.55 173.78 1lek s ILE 64 N 0.06 0.02 -0.03 2.71 2.07 -0.31 -0.67 121.20 125.04 1lek s ILE 64 Ca -0.00 -0.14 0.06 0.00 -1.41 0.00 0.00 60.65 59.16 1lek s ILE 64 Cb -0.03 -0.88 -0.02 0.00 0.13 0.00 0.00 42.46 41.66 1lek s ILE 64 CO -0.00 -0.08 -0.22 -0.22 -1.91 0.00 0.00 174.94 172.51 1lek s LEU 65 N -1.15 2.30 -0.08 8.50 2.96 0.52 -0.98 118.68 130.74 1lek s LEU 65 Ca -0.11 -0.37 0.05 0.00 -0.22 0.00 0.00 54.13 53.47 1lek s LEU 65 Cb -0.02 -1.42 -0.00 0.00 0.50 0.00 0.00 46.19 45.25 1lek s LEU 65 CO 0.08 0.32 -0.22 0.00 -1.32 0.00 0.00 176.35 175.21 1lek s ALA 66 N -0.62 2.01 0.03 5.97 0.00 -0.24 -0.02 121.76 128.89 1lek s ALA 66 Ca 0.10 -0.91 -0.16 0.00 0.00 0.00 0.00 51.96 50.98 1lek s ALA 66 Cb -0.10 -0.71 0.03 0.00 0.00 0.00 0.00 23.12 22.34 1lek s ALA 66 CO -0.00 0.31 0.36 -3.38 0.00 0.00 0.00 175.76 173.05 1lek s HIS 67 N 0.18 -0.21 0.08 0.00 -3.43 -0.27 -0.37 115.29 111.28 1lek s HIS 67 Ca -0.12 0.18 -0.12 0.00 -0.80 0.00 0.00 55.06 54.20 1lek s HIS 67 Cb -0.16 0.16 0.01 0.00 -1.43 0.00 0.00 32.58 31.16 1lek s HIS 67 CO 0.06 -0.51 0.27 -0.08 -2.00 0.00 0.00 174.74 172.47 1lek s THR 68 N -2.23 0.11 0.26 -5.38 -1.32 -0.73 -1.30 115.64 105.05 1lek s THR 68 Ca -0.07 -0.90 -0.20 0.00 -1.21 0.00 0.00 61.69 59.31 1lek s THR 68 Cb -0.02 -1.18 -0.09 0.00 -1.51 0.00 0.00 72.50 69.71 1lek s THR 68 CO -0.01 -0.50 0.76 -1.61 -2.21 0.00 0.00 174.62 171.05 1lek s GLU 69 N -3.47 4.26 0.13 7.08 2.02 -1.26 -0.38 118.70 127.08 1lek s GLU 69 Ca 0.02 0.91 -0.21 0.00 0.02 0.00 0.00 54.97 55.70 1lek s GLU 69 Cb 0.02 -2.78 0.06 0.00 0.10 0.00 0.00 34.13 31.53 1lek s GLU 69 CO -0.09 0.33 0.54 -0.59 0.02 0.00 0.00 175.26 175.47 1lek s PHE 70 N -1.62 -0.44 -0.32 1.61 -0.71 -0.45 -4.85 117.98 111.20 1lek s PHE 70 Ca 0.46 0.26 0.03 0.00 -1.04 0.00 0.00 56.93 56.65 1lek s PHE 70 Cb -0.16 0.45 0.09 0.00 -1.21 0.00 0.00 43.02 42.19 1lek s PHE 70 CO 0.21 -0.78 0.02 0.99 -1.34 0.00 0.00 175.22 174.32 1lek s THR 71 N -3.49 2.17 0.44 -4.49 2.01 -1.26 0.65 115.64 111.66 1lek s THR 71 Ca 0.00 -2.15 -0.24 0.00 0.31 0.00 0.00 61.69 59.62 1lek s THR 71 Cb -0.00 -2.54 -0.10 0.00 0.01 0.00 0.00 72.50 69.87 1lek s THR 71 CO -0.10 -0.49 0.99 -2.65 -0.69 0.00 0.00 174.62 171.68 1lek n PRO 72 N 4.32 1.29 -4.31 4.92 -0.02 -1.26 -4.72 135.00 135.22 1lek n PRO 72 Ca 0.00 0.46 -0.17 0.00 -2.02 0.00 0.00 63.50 61.77 1lek n PRO 72 Cb 0.42 -2.04 -0.10 0.00 -0.02 0.00 0.00 33.50 31.75 1lek n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1lek s THR 73 N -1.31 1.55 0.29 3.45 2.01 -1.26 -1.09 115.64 119.27 1lek s THR 73 Ca 0.64 -2.14 -0.00 0.00 0.31 0.00 0.00 61.69 60.50 1lek s THR 73 Cb -0.54 -1.96 0.17 0.00 0.01 0.00 0.00 72.50 70.18 1lek s THR 73 CO 0.56 -0.63 1.85 -0.08 -0.69 0.00 0.00 174.62 175.63 1lek h GLU 74 N 2.68 0.81 -0.01 4.92 4.57 -1.97 -3.29 114.58 122.28 1lek h GLU 74 Ca -0.38 -0.15 0.00 0.00 -1.18 0.00 0.00 59.36 57.65 1lek h GLU 74 Cb 1.21 -0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.67 1lek h GLU 74 CO 0.62 0.71 -0.07 0.25 -1.18 0.00 0.00 179.01 179.34 1lek n THR 75 N -4.30 0.00 -2.52 0.32 -2.24 -1.26 -4.97 114.28 99.32 1lek n THR 75 Ca 0.04 -0.46 -0.41 0.00 -2.27 0.00 0.00 64.05 60.95 1lek n THR 75 Cb 0.20 1.22 -0.04 0.00 -2.10 0.00 0.00 70.33 69.61 1lek n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1lek s ASP 76 N -1.17 7.27 0.05 3.42 1.01 -1.24 -5.03 116.67 120.98 1lek s ASP 76 Ca 0.13 2.10 0.03 0.00 0.71 0.00 0.00 52.55 55.52 1lek s ASP 76 Cb 0.10 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 1lek s ASP 76 CO 0.19 -0.21 0.00 0.42 0.21 0.00 0.00 175.17 175.78 1lek s THR 77 N -0.30 4.08 0.09 -1.27 -4.23 -1.26 -4.77 115.64 107.98 1lek s THR 77 Ca 0.49 -0.82 0.06 0.00 -1.18 0.00 0.00 61.69 60.25 1lek s THR 77 Cb -0.29 -2.89 -0.03 0.00 1.34 0.00 0.00 72.50 70.63 1lek s THR 77 CO 0.35 0.23 -0.17 -0.31 -0.54 0.00 0.00 174.62 174.19 1lek s TYR 78 N -1.21 1.45 0.25 3.99 1.51 -1.26 -0.65 117.35 121.43 1lek s TYR 78 Ca 0.23 -0.45 -0.16 0.00 -1.01 0.00 0.00 57.07 55.68 1lek s TYR 78 Cb -0.12 -0.80 0.01 0.00 -0.11 0.00 0.00 41.96 40.94 1lek s TYR 78 CO 0.15 0.12 0.55 0.00 -1.11 0.00 0.00 175.55 175.26 1lek s ALA 79 N -1.29 -0.64 -0.11 3.71 0.00 -0.86 -1.16 121.76 121.42 1lek s ALA 79 Ca 0.02 -0.61 -0.01 0.00 0.00 0.00 0.00 51.96 51.37 1lek s ALA 79 Cb -0.10 0.97 0.03 0.00 0.00 0.00 0.00 23.12 24.02 1lek s ALA 79 CO 0.03 -0.90 -0.06 0.00 0.00 0.00 0.00 175.76 174.83 1lek s ARG 81 N 1.74 3.93 -0.03 0.00 3.52 0.39 -1.05 118.95 127.46 1lek s ARG 81 Ca 0.05 -0.36 0.06 0.00 -0.13 0.00 0.00 55.73 55.35 1lek s ARG 81 Cb -0.12 -3.27 -0.01 0.00 -1.56 0.00 0.00 34.95 29.98 1lek s ARG 81 CO -0.08 0.17 -0.20 0.08 -0.81 0.00 0.00 175.30 174.46 1lek s VAL 82 N 0.67 1.62 -0.19 7.11 1.01 0.56 -1.16 120.40 130.01 1lek s VAL 82 Ca 0.04 -0.85 0.01 0.00 0.00 0.00 0.00 61.98 61.18 1lek s VAL 82 Cb -0.13 -1.36 0.03 0.00 0.00 0.00 0.00 36.38 34.92 1lek s VAL 82 CO 0.02 0.46 -0.18 -0.54 0.00 0.00 0.00 175.10 174.85 1lek s LYS 83 N -0.30 2.82 0.01 2.72 1.02 0.01 -0.58 119.74 125.43 1lek s LYS 83 Ca 0.03 -0.87 0.00 0.00 0.02 0.00 0.00 55.97 55.15 1lek s LYS 83 Cb -0.10 -2.57 -0.01 0.00 -0.52 0.00 0.00 37.83 34.63 1lek s LYS 83 CO 0.01 -0.26 -0.02 -1.58 -0.92 0.00 0.00 175.35 172.58 1lek s HIS 84 N 1.28 0.14 0.59 3.18 2.46 -1.26 -1.53 115.29 120.16 1lek s HIS 84 Ca 0.03 -0.23 0.29 0.00 0.47 0.00 0.00 55.06 55.62 1lek s HIS 84 Cb -0.14 -0.10 1.51 0.00 -0.13 0.00 0.00 32.58 33.73 1lek s HIS 84 CO -0.12 -0.08 1.93 -0.44 -2.47 0.00 0.00 174.74 173.57 1lek h ASP 85 N 5.50 0.00 0.32 9.88 5.19 -1.94 0.13 116.42 135.50 1lek h ASP 85 Ca -0.28 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.13 1lek h ASP 85 Cb 1.21 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.72 1lek h ASP 85 CO 0.47 0.00 0.00 -1.54 -3.12 0.00 0.00 179.24 175.05 1lek n SER 86 N -3.68 0.00 -4.12 6.45 3.41 -1.26 -4.67 113.62 109.75 1lek n SER 86 Ca 0.06 0.13 -0.22 0.00 -0.26 0.00 0.00 58.87 58.58 1lek n SER 86 Cb 0.59 -0.32 -0.15 0.00 -0.26 0.00 0.00 64.21 64.08 1lek n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1lek s MET 87 N -2.63 1.12 0.18 4.33 -1.94 0.46 -4.95 119.30 115.88 1lek s MET 87 Ca 0.13 -0.57 -0.06 0.00 -1.71 0.00 0.00 55.69 53.49 1lek s MET 87 Cb 0.10 -1.10 0.08 0.00 2.01 0.00 0.00 34.83 35.93 1lek s MET 87 CO 0.24 0.30 1.52 0.00 -0.01 0.00 0.00 175.02 177.07 1lek h ALA 88 N 5.60 0.70 -2.45 3.03 0.00 -1.83 -3.43 119.26 120.88 1lek h ALA 88 Ca -0.35 -0.46 -0.41 0.00 0.00 0.00 0.00 54.91 53.68 1lek h ALA 88 Cb 1.16 -0.11 -0.16 0.00 0.00 0.00 0.00 17.79 18.69 1lek h ALA 88 CO 0.48 0.67 -0.74 -1.21 0.00 0.00 0.00 179.25 178.45 1lek s GLU 89 N -4.26 1.17 0.46 0.00 2.02 -1.26 -5.08 118.70 111.75 1lek s GLU 89 Ca -0.09 -1.45 -0.25 0.00 0.02 0.00 0.00 54.97 53.21 1lek s GLU 89 Cb 0.12 -0.95 -0.08 0.00 0.10 0.00 0.00 34.13 33.32 1lek s GLU 89 CO 0.85 0.16 1.38 -2.30 0.02 0.00 0.00 175.26 175.37 1lek n PRO 90 N -0.04 2.07 -4.05 0.39 -0.02 -1.26 -4.86 135.00 127.22 1lek n PRO 90 Ca -0.11 0.74 -0.35 0.00 -2.02 0.00 0.00 63.50 61.76 1lek n PRO 90 Cb 0.59 -2.56 -0.13 0.00 -0.02 0.00 0.00 33.50 31.38 1lek n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1lek s LYS 91 N -2.48 3.60 -0.28 -0.52 2.20 0.25 -4.91 119.74 117.61 1lek s LYS 91 Ca 0.63 -0.53 -0.05 0.00 -0.36 0.00 0.00 55.97 55.66 1lek s LYS 91 Cb -0.45 -3.08 0.01 0.00 -1.51 0.00 0.00 37.83 32.79 1lek s LYS 91 CO 0.56 -0.01 0.04 0.99 -0.36 0.00 0.00 175.35 176.57 1lek s THR 92 N 1.05 3.67 -0.14 3.43 2.01 -1.26 -0.32 115.64 124.07 1lek s THR 92 Ca 0.02 -0.74 -0.04 0.00 0.31 0.00 0.00 61.69 61.24 1lek s THR 92 Cb -0.14 -2.87 -0.03 0.00 0.01 0.00 0.00 72.50 69.47 1lek s THR 92 CO 0.02 0.14 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.38 1lek s VAL 93 N 1.46 4.08 0.41 3.82 1.01 -0.21 -4.91 120.40 126.06 1lek s VAL 93 Ca 0.02 -0.30 -0.05 0.00 0.00 0.00 0.00 61.98 61.65 1lek s VAL 93 Cb -0.17 -2.78 -0.04 0.00 0.00 0.00 0.00 36.38 33.39 1lek s VAL 93 CO 0.00 0.51 0.71 -0.31 0.00 0.00 0.00 175.10 176.01 1lek s TYR 94 N 0.12 3.52 -0.17 5.22 1.51 -1.26 -0.47 117.35 125.82 1lek s TYR 94 Ca 0.00 0.76 -0.28 0.00 -1.01 0.00 0.00 57.07 56.55 1lek s TYR 94 Cb -0.13 -2.23 -0.01 0.00 -0.11 0.00 0.00 41.96 39.48 1lek s TYR 94 CO 0.02 -0.10 0.94 -0.46 -1.11 0.00 0.00 175.55 174.84 1lek s TRP 95 N -2.49 3.43 -0.56 2.71 -0.00 -0.31 -4.78 118.94 116.95 1lek s TRP 95 Ca 0.46 1.41 -0.08 0.00 -0.00 0.00 0.00 56.10 57.90 1lek s TRP 95 Cb -0.10 -3.13 0.15 0.00 -0.00 0.00 0.00 33.47 30.38 1lek s TRP 95 CO 0.38 -0.30 0.43 0.34 -0.00 0.00 0.00 176.95 177.80 1lek s ASP 96 N 1.15 5.73 0.08 5.86 -1.08 -1.26 -4.77 116.67 122.39 1lek s ASP 96 Ca 0.43 -2.28 0.14 0.00 -0.52 0.00 0.00 52.55 50.32 1lek s ASP 96 Cb -0.17 -1.99 0.60 0.00 -1.46 0.00 0.00 42.92 39.90 1lek s ASP 96 CO 0.13 -0.59 1.43 -2.11 0.52 0.00 0.00 175.17 174.55 1lek n ARG 97 N 4.39 0.05 0.00 4.34 1.85 -1.26 -2.27 116.66 123.76 1lek n ARG 97 Ca -0.00 0.37 0.11 0.00 -1.00 0.00 0.00 57.85 57.33 1lek n ARG 97 Cb 0.41 -1.61 0.05 0.00 -1.05 0.00 0.00 32.46 30.26 1lek n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1lek n ASP 98 N -1.71 2.07 0.00 2.89 8.00 -1.26 -4.90 116.55 121.65 1lek n ASP 98 Ca 0.02 -1.53 0.00 0.00 0.71 0.00 0.00 54.79 53.99 1lek n ASP 98 Cb 0.13 0.37 0.00 0.00 -0.02 0.00 0.00 41.12 41.61 1lek n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61