#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kbg s GLN 2 N 0.00 3.32 -0.10 6.28 0.74 -1.26 -4.66 119.66 123.97 1kbg s GLN 2 Ca 0.00 -0.61 0.02 0.00 0.05 0.00 0.00 55.36 54.83 1kbg s GLN 2 Cb 0.00 -2.70 0.01 0.00 1.10 0.00 0.00 33.01 31.42 1kbg s GLN 2 CO 0.00 0.32 -0.18 0.15 -0.55 0.00 0.00 175.29 175.04 1kbg s LYS 3 N 0.09 2.42 0.21 1.67 1.02 -0.87 -4.98 119.74 119.31 1kbg s LYS 3 Ca -0.03 -0.65 -0.30 0.00 0.02 0.00 0.00 55.97 55.01 1kbg s LYS 3 Cb -0.14 -1.97 -0.08 0.00 -0.52 0.00 0.00 37.83 35.12 1kbg s LYS 3 CO 0.04 0.02 1.07 0.99 -0.92 0.00 0.00 175.35 176.54 1kbg s THR 4 N 0.76 3.82 0.36 2.17 2.01 -1.26 -2.42 115.64 121.07 1kbg s THR 4 Ca -0.11 1.68 -0.26 0.00 0.31 0.00 0.00 61.69 63.31 1kbg s THR 4 Cb -0.16 -4.07 -0.09 0.00 0.01 0.00 0.00 72.50 68.19 1kbg s THR 4 CO 0.02 0.34 1.09 -2.16 -0.69 0.00 0.00 174.62 173.22 1kbg s PRO 5 N -0.80 4.31 -0.30 4.92 0.04 -1.26 -4.53 135.00 137.38 1kbg s PRO 5 Ca 0.46 1.68 -0.11 0.00 0.04 0.00 0.00 61.00 63.07 1kbg s PRO 5 Cb -0.29 -2.79 -0.04 0.00 0.04 0.00 0.00 34.50 31.42 1kbg s PRO 5 CO 0.36 -0.06 0.19 -0.65 0.04 0.00 0.00 177.00 176.88 1kbg s GLN 6 N -2.09 3.74 -0.17 4.56 -1.52 -0.05 -4.91 119.66 119.22 1kbg s GLN 6 Ca 0.53 -0.46 -0.08 0.00 -1.95 0.00 0.00 55.36 53.40 1kbg s GLN 6 Cb -0.27 -3.66 -0.04 0.00 -0.22 0.00 0.00 33.01 28.81 1kbg s GLN 6 CO 0.34 -0.27 0.10 0.42 -0.25 0.00 0.00 175.29 175.63 1kbg s ILE 7 N 1.72 5.18 -0.08 1.08 1.01 -1.26 -1.06 121.20 127.80 1kbg s ILE 7 Ca 0.06 0.10 0.00 0.00 0.00 0.00 0.00 60.65 60.82 1kbg s ILE 7 Cb -0.16 -3.32 0.02 0.00 0.01 0.00 0.00 42.46 39.01 1kbg s ILE 7 CO 0.10 0.50 -0.05 -1.10 0.00 0.00 0.00 174.94 174.39 1kbg s GLN 8 N -0.05 1.11 -0.21 2.79 -0.21 -0.16 -4.98 119.66 117.94 1kbg s GLN 8 Ca 0.09 -0.14 -0.03 0.00 0.02 0.00 0.00 55.36 55.30 1kbg s GLN 8 Cb -0.12 -1.19 -0.00 0.00 1.00 0.00 0.00 33.01 32.70 1kbg s GLN 8 CO 0.00 -0.19 -0.07 0.08 -2.12 0.00 0.00 175.29 172.99 1kbg s VAL 9 N 1.42 3.11 0.10 1.09 1.01 -1.26 -0.07 120.40 125.80 1kbg s VAL 9 Ca -0.02 -0.59 -0.14 0.00 0.00 0.00 0.00 61.98 61.24 1kbg s VAL 9 Cb -0.13 -2.40 0.02 0.00 0.00 0.00 0.00 36.38 33.87 1kbg s VAL 9 CO -0.03 0.44 0.33 -0.72 0.00 0.00 0.00 175.10 175.12 1kbg s TYR 10 N 1.44 -0.09 0.18 5.22 1.13 -0.61 -4.70 117.35 119.92 1kbg s TYR 10 Ca 0.06 -0.22 0.02 0.00 -1.41 0.00 0.00 57.07 55.51 1kbg s TYR 10 Cb -0.14 0.14 -0.04 0.00 -1.10 0.00 0.00 41.96 40.83 1kbg s TYR 10 CO -0.05 -0.63 0.33 -1.54 -2.51 0.00 0.00 175.55 171.15 1kbg s SER 11 N -2.70 6.35 0.06 -0.18 1.04 -1.26 0.47 113.70 117.48 1kbg s SER 11 Ca 0.02 0.23 -0.21 0.00 0.48 0.00 0.00 55.95 56.48 1kbg s SER 11 Cb 0.02 -1.94 -0.12 0.00 0.10 0.00 0.00 66.02 64.08 1kbg s SER 11 CO -0.10 -0.00 1.46 -0.09 0.98 0.00 0.00 173.24 175.49 1kbg h ARG 12 N 1.94 0.29 -6.12 4.02 9.65 -1.31 -3.46 114.38 119.40 1kbg h ARG 12 Ca -0.49 -0.10 -0.54 0.00 -1.10 0.00 0.00 59.98 57.75 1kbg h ARG 12 Cb 1.20 -0.02 -0.07 0.00 -1.39 0.00 0.00 29.97 29.69 1kbg h ARG 12 CO 0.67 0.55 -0.54 -1.01 2.80 0.00 0.00 179.97 182.45 1kbg s HIS 13 N -4.83 2.75 0.25 2.20 3.76 -1.26 -5.03 115.29 113.12 1kbg s HIS 13 Ca -0.14 -0.34 -0.30 0.00 -0.15 0.00 0.00 55.06 54.13 1kbg s HIS 13 Cb 0.06 -1.61 -0.09 0.00 1.11 0.00 0.00 32.58 32.04 1kbg s HIS 13 CO 0.72 0.35 1.33 -2.14 -0.85 0.00 0.00 174.74 174.16 1kbg s PRO 14 N -3.85 4.36 0.60 8.40 0.02 -1.26 -4.92 135.00 138.35 1kbg s PRO 14 Ca 0.37 2.14 -0.19 0.00 0.02 0.00 0.00 61.00 63.35 1kbg s PRO 14 Cb -0.03 -3.14 -0.04 0.00 0.02 0.00 0.00 34.50 31.30 1kbg s PRO 14 CO 0.23 -0.25 1.08 -0.35 -0.33 0.00 0.00 177.00 177.38 1kbg n PRO 15 N 2.02 1.03 -3.15 5.54 -0.04 -1.26 -5.02 135.00 134.12 1kbg n PRO 15 Ca 0.04 0.40 0.04 0.00 -0.04 0.00 0.00 63.50 63.94 1kbg n PRO 15 Cb 0.42 -2.29 -0.00 0.00 -0.04 0.00 0.00 33.50 31.59 1kbg n PRO 15 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1kbg s GLU 16 N -2.89 0.54 -0.10 0.54 2.12 -1.26 -5.11 118.70 112.54 1kbg s GLU 16 Ca 0.77 0.73 -0.39 0.00 0.36 0.00 0.00 54.97 56.44 1kbg s GLU 16 Cb -0.41 0.38 -0.17 0.00 0.26 0.00 0.00 34.13 34.19 1kbg s GLU 16 CO 0.46 -0.81 1.47 0.09 -0.54 0.00 0.00 175.26 175.93 1kbg n ASN 17 N 5.42 1.69 0.00 -1.70 3.02 -1.26 -0.94 115.26 121.48 1kbg n ASN 17 Ca 0.02 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.68 1kbg n ASN 17 Cb 0.53 -1.12 0.00 0.00 -0.61 0.00 0.00 39.78 38.58 1kbg n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kbg n GLY 18 N 3.11 2.94 3.72 7.41 0.00 -0.22 -4.99 105.19 117.17 1kbg n GLY 18 Ca 0.22 -0.49 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 1kbg n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kbg s LYS 19 N 0.00 4.47 0.71 1.61 2.20 -0.12 -4.89 119.74 123.71 1kbg s LYS 19 Ca 0.00 1.01 -0.16 0.00 -0.36 0.00 0.00 55.97 56.46 1kbg s LYS 19 Cb 0.00 -3.44 0.01 0.00 -1.51 0.00 0.00 37.83 32.90 1kbg s LYS 19 CO 0.00 0.08 1.11 -2.30 -0.36 0.00 0.00 175.35 173.88 1kbg n PRO 20 N 3.64 0.64 -1.44 4.03 -0.02 -1.26 -4.07 135.00 136.51 1kbg n PRO 20 Ca -0.00 0.28 -0.01 0.00 -2.02 0.00 0.00 63.50 61.75 1kbg n PRO 20 Cb 0.51 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 1kbg n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1kbg n ASN 21 N -2.00 -0.15 -3.84 2.55 2.85 0.22 -4.98 115.26 109.91 1kbg n ASN 21 Ca 0.14 -1.14 -0.20 0.00 -0.11 0.00 0.00 54.58 53.27 1kbg n ASN 21 Cb 0.49 0.26 -0.17 0.00 1.24 0.00 0.00 39.78 41.60 1kbg n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1kbg s ILE 22 N -2.73 0.42 -0.14 -1.44 1.01 -1.26 -1.92 121.20 115.13 1kbg s ILE 22 Ca 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 60.65 60.57 1kbg s ILE 22 Cb -0.00 -0.50 -0.04 0.00 0.01 0.00 0.00 42.46 41.93 1kbg s ILE 22 CO 0.01 0.22 0.16 -0.22 0.00 0.00 0.00 174.94 175.11 1kbg s LEU 23 N 1.25 4.33 0.18 2.97 2.96 0.96 -0.72 118.68 130.62 1kbg s LEU 23 Ca -0.06 0.43 0.10 0.00 -0.22 0.00 0.00 54.13 54.37 1kbg s LEU 23 Cb -0.14 -2.12 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 1kbg s LEU 23 CO -0.02 0.32 -0.20 0.20 -1.32 0.00 0.00 176.35 175.33 1kbg s ASN 24 N -0.54 2.94 -0.31 3.68 0.01 0.18 -1.60 114.94 119.30 1kbg s ASN 24 Ca 0.13 -0.88 -0.02 0.00 -0.71 0.00 0.00 52.86 51.39 1kbg s ASN 24 Cb -0.12 -0.19 0.12 0.00 0.41 0.00 0.00 41.25 41.47 1kbg s ASN 24 CO 0.03 0.01 0.22 0.00 -1.51 0.00 0.00 177.10 175.84 1kbg s TYR 26 N 1.95 3.20 -0.23 0.00 5.04 0.89 -1.58 117.35 126.63 1kbg s TYR 26 Ca 0.11 0.32 -0.07 0.00 -2.44 0.00 0.00 57.07 54.99 1kbg s TYR 26 Cb -0.16 -2.86 -0.03 0.00 0.35 0.00 0.00 41.96 39.26 1kbg s TYR 26 CO -0.26 -0.45 0.07 0.08 -1.34 0.00 0.00 175.55 173.64 1kbg s VAL 27 N 2.36 4.48 0.26 3.14 1.01 -0.58 -0.99 120.40 130.08 1kbg s VAL 27 Ca 0.19 -0.12 0.01 0.00 0.00 0.00 0.00 61.98 62.06 1kbg s VAL 27 Cb -0.15 -3.07 -0.05 0.00 0.00 0.00 0.00 36.38 33.10 1kbg s VAL 27 CO 0.12 0.37 0.10 0.42 0.00 0.00 0.00 175.10 176.11 1kbg s THR 28 N 1.25 0.51 -1.40 3.92 -4.23 -0.22 -1.48 115.64 113.98 1kbg s THR 28 Ca 0.05 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 58.48 1kbg s THR 28 Cb -0.14 -2.62 0.05 0.00 1.34 0.00 0.00 72.50 71.12 1kbg s THR 28 CO 0.04 0.00 0.57 0.00 -0.54 0.00 0.00 174.62 174.68 1kbg n GLN 29 N -0.46 -4.12 -4.17 3.99 6.02 -0.53 -0.88 117.38 117.24 1kbg n GLN 29 Ca 0.00 0.64 -0.22 0.00 -0.01 0.00 0.00 57.00 57.41 1kbg n GLN 29 Cb 0.66 -5.42 -0.06 0.00 1.02 0.00 0.00 30.24 26.45 1kbg n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1kbg s PHE 30 N -3.04 2.91 -0.29 1.08 -0.71 -1.14 -4.36 117.98 112.42 1kbg s PHE 30 Ca 0.38 -0.18 -0.21 0.00 -1.04 0.00 0.00 56.93 55.88 1kbg s PHE 30 Cb -0.19 -1.36 0.16 0.00 -1.21 0.00 0.00 43.02 40.42 1kbg s PHE 30 CO 0.47 0.53 1.12 -1.58 -1.34 0.00 0.00 175.22 174.43 1kbg s HIS 31 N -2.24 -0.37 1.03 3.49 2.46 -1.02 -0.90 115.29 117.75 1kbg s HIS 31 Ca 0.33 0.81 -0.12 0.00 0.47 0.00 0.00 55.06 56.55 1kbg s HIS 31 Cb -0.07 0.33 0.21 0.00 -0.13 0.00 0.00 32.58 32.92 1kbg s HIS 31 CO 0.23 -0.18 1.07 -1.25 -2.47 0.00 0.00 174.74 172.14 1kbg s PRO 32 N 0.69 0.14 0.52 2.88 0.04 -1.26 -2.06 135.00 135.96 1kbg s PRO 32 Ca -0.02 0.87 0.20 0.00 0.04 0.00 0.00 61.00 62.09 1kbg s PRO 32 Cb -0.04 -1.68 1.35 0.00 0.04 0.00 0.00 34.50 34.18 1kbg s PRO 32 CO -0.12 -3.02 2.13 -1.00 0.04 0.00 0.00 177.00 175.04 1kbg h PRO 33 N -2.11 0.00 -6.50 0.56 0.13 -1.98 -3.44 132.00 118.65 1kbg h PRO 33 Ca -0.55 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.06 1kbg h PRO 33 Cb 1.31 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.48 1kbg h PRO 33 CO 0.52 0.05 1.08 -1.58 -0.23 0.00 0.00 178.00 177.84 1kbg s HIS 34 N -4.79 2.24 0.00 1.56 2.46 -1.26 -4.95 115.29 110.54 1kbg s HIS 34 Ca -0.05 0.07 -0.28 0.00 0.47 0.00 0.00 55.06 55.27 1kbg s HIS 34 Cb 0.16 -4.13 0.08 0.00 -0.13 0.00 0.00 32.58 28.56 1kbg s HIS 34 CO 0.64 -4.61 0.73 -1.50 -2.47 0.00 0.00 174.74 167.53 1kbg s ILE 35 N 2.66 0.00 -0.14 0.89 2.07 -1.26 -4.63 121.20 120.79 1kbg s ILE 35 Ca 0.79 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 60.04 1kbg s ILE 35 Cb -0.45 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.16 1kbg s ILE 35 CO 0.35 0.00 -0.17 -0.70 -1.91 0.00 0.00 174.94 172.51 1kbg s GLU 36 N -2.16 2.50 -0.14 3.50 2.12 -0.79 -4.98 118.70 118.75 1kbg s GLU 36 Ca -0.04 -0.65 0.02 0.00 0.36 0.00 0.00 54.97 54.66 1kbg s GLU 36 Cb -0.00 -2.15 0.01 0.00 0.26 0.00 0.00 34.13 32.24 1kbg s GLU 36 CO -0.00 -0.13 -0.21 0.42 -0.54 0.00 0.00 175.26 174.79 1kbg s ILE 37 N 1.16 2.14 -0.07 -3.70 1.01 -1.26 -0.63 121.20 119.84 1kbg s ILE 37 Ca -0.01 -0.96 0.02 0.00 0.00 0.00 0.00 60.65 59.70 1kbg s ILE 37 Cb -0.14 -1.85 0.02 0.00 0.01 0.00 0.00 42.46 40.49 1kbg s ILE 37 CO -0.06 0.55 -0.12 -1.58 0.00 0.00 0.00 174.94 173.73 1kbg s GLN 38 N 0.73 1.68 -0.20 2.79 2.00 0.43 -4.99 119.66 122.11 1kbg s GLN 38 Ca -0.09 -0.39 -0.09 0.00 -2.00 0.00 0.00 55.36 52.79 1kbg s GLN 38 Cb -0.16 -1.44 -0.05 0.00 0.80 0.00 0.00 33.01 32.16 1kbg s GLN 38 CO 0.00 -0.02 0.11 -1.64 -0.50 0.00 0.00 175.29 173.24 1kbg s MET 39 N 0.84 4.10 0.02 1.67 -1.94 -1.26 0.23 119.30 122.95 1kbg s MET 39 Ca -0.11 -0.27 0.09 0.00 -1.71 0.00 0.00 55.69 53.68 1kbg s MET 39 Cb -0.15 -3.36 -0.03 0.00 2.01 0.00 0.00 34.83 33.30 1kbg s MET 39 CO 0.02 0.26 -0.26 -0.51 -0.01 0.00 0.00 175.02 174.51 1kbg s LEU 40 N 0.45 2.13 -0.25 -0.03 1.43 0.52 -0.61 118.68 122.32 1kbg s LEU 40 Ca 0.06 -0.55 0.02 0.00 -1.03 0.00 0.00 54.13 52.63 1kbg s LEU 40 Cb -0.12 -1.30 0.05 0.00 0.03 0.00 0.00 46.19 44.85 1kbg s LEU 40 CO -0.01 0.28 -0.11 -0.75 0.23 0.00 0.00 176.35 176.00 1kbg s LYS 41 N -1.02 2.43 -1.32 1.70 2.20 0.50 -1.50 119.74 122.72 1kbg s LYS 41 Ca 0.11 -1.23 -0.03 0.00 -0.36 0.00 0.00 55.97 54.47 1kbg s LYS 41 Cb -0.10 -2.89 0.01 0.00 -1.51 0.00 0.00 37.83 33.35 1kbg s LYS 41 CO 0.01 -0.51 0.83 0.09 -0.36 0.00 0.00 175.35 175.41 1kbg n ASN 42 N 4.50 -2.16 0.00 1.43 3.02 0.12 -1.86 115.26 120.31 1kbg n ASN 42 Ca -0.15 -0.76 0.00 0.00 -0.03 0.00 0.00 54.58 53.64 1kbg n ASN 42 Cb 0.44 -4.30 0.00 0.00 -0.61 0.00 0.00 39.78 35.31 1kbg n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kbg n GLY 43 N -1.53 1.06 3.69 7.41 0.00 -1.26 -4.99 105.19 109.56 1kbg n GLY 43 Ca -0.23 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.44 1kbg n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kbg s LYS 44 N -0.24 3.30 0.24 1.61 2.20 -0.78 -5.02 119.74 121.05 1kbg s LYS 44 Ca 0.00 -0.36 -0.31 0.00 -0.36 0.00 0.00 55.97 54.94 1kbg s LYS 44 Cb 0.00 -2.94 -0.12 0.00 -1.51 0.00 0.00 37.83 33.26 1kbg s LYS 44 CO 0.00 0.60 1.66 0.21 -0.36 0.00 0.00 175.35 177.46 1kbg s LYS 45 N -0.58 4.12 -0.08 4.03 2.20 -1.26 -0.37 119.74 127.80 1kbg s LYS 45 Ca 0.10 2.59 -0.24 0.00 -0.36 0.00 0.00 55.97 58.07 1kbg s LYS 45 Cb -0.12 -3.05 -0.03 0.00 -1.51 0.00 0.00 37.83 33.11 1kbg s LYS 45 CO 0.02 -0.70 0.72 0.42 -0.36 0.00 0.00 175.35 175.46 1kbg s ILE 46 N 0.66 5.02 0.02 5.43 1.01 0.22 -4.84 121.20 128.73 1kbg s ILE 46 Ca 0.70 1.48 -0.15 0.00 0.00 0.00 0.00 60.65 62.68 1kbg s ILE 46 Cb -0.49 -4.06 -0.08 0.00 0.01 0.00 0.00 42.46 37.84 1kbg s ILE 46 CO 0.39 0.22 1.06 -0.65 0.00 0.00 0.00 174.94 175.97 1kbg h PRO 47 N 6.83 -0.52 -2.13 2.79 0.11 -1.93 -3.37 132.00 133.78 1kbg h PRO 47 Ca -0.40 0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.64 1kbg h PRO 47 Cb 1.19 0.12 -0.04 0.00 0.11 0.00 0.00 31.00 32.38 1kbg h PRO 47 CO 0.76 -0.35 -0.15 0.36 -0.21 0.00 0.00 178.00 178.41 1kbg n LYS 48 N -3.65 1.36 -2.68 1.05 -0.00 -1.26 -4.93 118.16 108.05 1kbg n LYS 48 Ca -0.07 -0.55 -0.42 0.00 -0.00 0.00 0.00 58.31 57.27 1kbg n LYS 48 Cb 0.21 -1.65 -0.03 0.00 -0.00 0.00 0.00 35.03 33.56 1kbg n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1kbg s VAL 49 N 1.06 4.70 -0.18 0.58 1.01 -1.26 -4.78 120.40 121.53 1kbg s VAL 49 Ca 0.37 2.00 -0.07 0.00 0.00 0.00 0.00 61.98 64.28 1kbg s VAL 49 Cb 0.18 -4.28 -0.04 0.00 0.00 0.00 0.00 36.38 32.24 1kbg s VAL 49 CO 0.00 0.19 0.06 -1.61 0.00 0.00 0.00 175.10 173.74 1kbg s GLU 50 N 0.79 3.96 -0.20 2.72 2.02 0.01 -4.94 118.70 123.06 1kbg s GLU 50 Ca 0.52 -0.35 -0.09 0.00 0.02 0.00 0.00 54.97 55.07 1kbg s GLU 50 Cb -0.22 -3.21 -0.04 0.00 0.10 0.00 0.00 34.13 30.76 1kbg s GLU 50 CO 0.29 0.26 0.10 -1.64 0.02 0.00 0.00 175.26 174.28 1kbg s MET 51 N 0.40 4.04 0.16 1.61 -1.94 -1.26 -0.92 119.30 121.39 1kbg s MET 51 Ca 0.03 -0.30 -0.05 0.00 -1.71 0.00 0.00 55.69 53.66 1kbg s MET 51 Cb -0.12 -3.32 0.02 0.00 2.01 0.00 0.00 34.83 33.41 1kbg s MET 51 CO 0.00 0.24 0.30 -1.13 -0.01 0.00 0.00 175.02 174.42 1kbg n SER 52 N 3.68 -0.87 -4.03 3.03 3.41 -0.05 -4.99 113.62 113.79 1kbg n SER 52 Ca -0.16 -1.69 -0.27 0.00 -0.26 0.00 0.00 58.87 56.49 1kbg n SER 52 Cb 0.52 1.48 -0.04 0.00 -0.26 0.00 0.00 64.21 65.91 1kbg n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1kbg n ASP 53 N -1.38 -0.05 -4.75 4.04 8.00 -1.26 -0.51 116.55 120.63 1kbg n ASP 53 Ca -0.03 -1.07 -0.40 0.00 0.71 0.00 0.00 54.79 54.00 1kbg n ASP 53 Cb 0.25 -2.73 -0.05 0.00 -0.02 0.00 0.00 41.12 38.56 1kbg n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1kbg s MET 54 N -6.73 4.63 0.14 -1.24 1.75 -1.26 -3.84 119.30 112.75 1kbg s MET 54 Ca 0.00 1.26 -0.24 0.00 -1.25 0.00 0.00 55.69 55.46 1kbg s MET 54 Cb -0.00 -3.32 0.08 0.00 2.84 0.00 0.00 34.83 34.43 1kbg s MET 54 CO 0.91 0.40 1.07 -1.54 -0.65 0.00 0.00 175.02 175.22 1kbg s SER 55 N -0.60 -0.03 0.01 1.11 1.04 -0.22 -4.99 113.70 110.02 1kbg s SER 55 Ca 0.40 -0.53 0.00 0.00 0.48 0.00 0.00 55.95 56.30 1kbg s SER 55 Cb -0.23 0.43 -0.01 0.00 0.10 0.00 0.00 66.02 66.31 1kbg s SER 55 CO 0.27 -0.84 -0.03 0.72 0.98 0.00 0.00 173.24 174.35 1kbg s PHE 56 N -2.37 0.22 0.55 5.02 -0.12 -1.26 -0.23 117.98 119.79 1kbg s PHE 56 Ca 0.20 -0.35 -0.09 0.00 -0.05 0.00 0.00 56.93 56.64 1kbg s PHE 56 Cb -0.02 -0.15 0.13 0.00 -0.63 0.00 0.00 43.02 42.35 1kbg s PHE 56 CO 0.03 -0.12 0.71 -1.13 -0.05 0.00 0.00 175.22 174.67 1kbg n SER 57 N 2.08 -0.16 -0.20 1.98 3.41 -0.60 -4.88 113.62 115.26 1kbg n SER 57 Ca -0.20 -1.21 0.01 0.00 -0.26 0.00 0.00 58.87 57.20 1kbg n SER 57 Cb 0.57 -0.56 0.25 0.00 -0.26 0.00 0.00 64.21 64.21 1kbg n SER 57 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1kbg h LYS 58 N 0.00 0.95 -0.40 4.33 3.64 -2.02 -1.61 116.57 121.46 1kbg h LYS 58 Ca -0.23 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.08 1kbg h LYS 58 Cb 0.65 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.26 1kbg h LYS 58 CO 0.16 0.64 0.00 -0.40 -2.27 0.00 0.00 179.45 177.59 1kbg n ASP 59 N -4.41 1.07 0.00 4.20 5.75 -1.26 -4.89 116.55 117.01 1kbg n ASP 59 Ca 0.08 -2.05 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 1kbg n ASP 59 Cb 0.05 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 39.90 1kbg n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1kbg n TRP 60 N -0.04 0.00 -2.00 2.11 7.02 -0.61 -5.01 117.44 118.91 1kbg n TRP 60 Ca 0.04 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.15 1kbg n TRP 60 Cb 0.21 -0.49 0.02 0.00 -2.42 0.00 0.00 31.31 28.63 1kbg n TRP 60 CO 0.00 0.00 0.00 -1.12 -2.02 0.00 0.00 177.69 174.55 1kbg s SER 61 N -2.49 5.74 0.27 -0.99 0.01 -1.26 -4.70 113.70 110.27 1kbg s SER 61 Ca 0.00 2.57 -0.10 0.00 1.31 0.00 0.00 55.95 59.73 1kbg s SER 61 Cb 0.00 -2.62 -0.07 0.00 0.21 0.00 0.00 66.02 63.54 1kbg s SER 61 CO 0.00 -1.23 0.60 -0.36 0.41 0.00 0.00 173.24 172.66 1kbg s PHE 62 N -1.40 3.43 -0.01 2.43 0.40 -0.08 -1.56 117.98 121.20 1kbg s PHE 62 Ca 0.67 0.91 0.01 0.00 -0.60 0.00 0.00 56.93 57.91 1kbg s PHE 62 Cb -0.35 -2.29 0.00 0.00 0.51 0.00 0.00 43.02 40.88 1kbg s PHE 62 CO 0.43 0.19 -0.04 0.71 0.70 0.00 0.00 175.22 177.21 1kbg s TYR 63 N -1.93 0.37 -0.23 0.36 1.51 0.67 -1.45 117.35 116.65 1kbg s TYR 63 Ca 0.48 -0.07 -0.24 0.00 -1.01 0.00 0.00 57.07 56.24 1kbg s TYR 63 Cb -0.11 -0.27 0.06 0.00 -0.11 0.00 0.00 41.96 41.53 1kbg s TYR 63 CO 0.23 -0.03 0.66 -1.50 -1.11 0.00 0.00 175.55 173.80 1kbg s ILE 64 N 0.08 0.00 -0.03 2.71 2.07 -0.55 -1.06 121.20 124.43 1kbg s ILE 64 Ca -0.00 -0.01 0.01 0.00 -1.41 0.00 0.00 60.65 59.24 1kbg s ILE 64 Cb -0.04 -0.92 -0.03 0.00 0.13 0.00 0.00 42.46 41.60 1kbg s ILE 64 CO -0.00 -0.00 -0.02 -0.22 -1.91 0.00 0.00 174.94 172.78 1kbg s LEU 65 N 0.20 3.40 -0.11 8.50 2.96 0.33 -1.53 118.68 132.43 1kbg s LEU 65 Ca -0.01 -0.01 0.02 0.00 -0.22 0.00 0.00 54.13 53.91 1kbg s LEU 65 Cb -0.04 -1.89 0.01 0.00 0.50 0.00 0.00 46.19 44.77 1kbg s LEU 65 CO 0.02 0.31 -0.18 0.00 -1.32 0.00 0.00 176.35 175.18 1kbg s ALA 66 N -0.99 1.85 0.08 5.97 0.00 -0.61 -0.87 121.76 127.19 1kbg s ALA 66 Ca 0.17 -0.82 -0.07 0.00 0.00 0.00 0.00 51.96 51.23 1kbg s ALA 66 Cb -0.11 -0.84 -0.01 0.00 0.00 0.00 0.00 23.12 22.16 1kbg s ALA 66 CO 0.07 0.01 0.14 -3.38 0.00 0.00 0.00 175.76 172.60 1kbg s HIS 67 N 0.81 0.22 0.04 0.00 -3.43 -0.10 -0.47 115.29 112.38 1kbg s HIS 67 Ca -0.09 -0.67 -0.23 0.00 -0.80 0.00 0.00 55.06 53.26 1kbg s HIS 67 Cb -0.16 -0.13 0.06 0.00 -1.43 0.00 0.00 32.58 30.92 1kbg s HIS 67 CO 0.01 -0.50 0.54 -0.08 -2.00 0.00 0.00 174.74 172.71 1kbg s THR 68 N -3.81 0.02 0.24 -5.38 -1.32 -0.63 -0.81 115.64 103.96 1kbg s THR 68 Ca 0.05 -0.19 -0.23 0.00 -1.21 0.00 0.00 61.69 60.11 1kbg s THR 68 Cb 0.05 -0.97 -0.09 0.00 -1.51 0.00 0.00 72.50 69.98 1kbg s THR 68 CO -0.10 -0.11 0.80 -1.61 -2.21 0.00 0.00 174.62 171.39 1kbg s GLU 69 N -2.37 4.42 -0.13 7.08 2.02 -1.26 -0.03 118.70 128.43 1kbg s GLU 69 Ca -0.06 1.07 -0.19 0.00 0.02 0.00 0.00 54.97 55.81 1kbg s GLU 69 Cb -0.01 -2.93 0.05 0.00 0.10 0.00 0.00 34.13 31.34 1kbg s GLU 69 CO -0.01 0.40 0.49 -0.59 0.02 0.00 0.00 175.26 175.57 1kbg s PHE 70 N -1.48 -0.49 -0.42 1.61 -0.71 -0.81 -4.86 117.98 110.82 1kbg s PHE 70 Ca 0.44 1.07 -0.12 0.00 -1.04 0.00 0.00 56.93 57.29 1kbg s PHE 70 Cb -0.19 0.21 0.06 0.00 -1.21 0.00 0.00 43.02 41.89 1kbg s PHE 70 CO 0.23 -0.35 0.28 0.99 -1.34 0.00 0.00 175.22 175.02 1kbg s THR 71 N -0.34 4.63 0.62 -4.49 2.01 -1.26 -0.61 115.64 116.19 1kbg s THR 71 Ca -0.05 -1.13 -0.18 0.00 0.31 0.00 0.00 61.69 60.64 1kbg s THR 71 Cb -0.03 -3.73 -0.02 0.00 0.01 0.00 0.00 72.50 68.73 1kbg s THR 71 CO 0.03 -0.44 1.26 -2.16 -0.69 0.00 0.00 174.62 172.63 1kbg s PRO 72 N 1.53 2.74 0.06 4.92 0.04 -1.26 -4.81 135.00 138.23 1kbg s PRO 72 Ca 0.03 1.98 0.02 0.00 0.04 0.00 0.00 61.00 63.07 1kbg s PRO 72 Cb -0.22 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.39 1kbg s PRO 72 CO 0.05 -1.43 -0.07 0.99 0.04 0.00 0.00 177.00 176.58 1kbg s THR 73 N -1.47 0.59 0.35 1.26 2.01 -1.26 -1.05 115.64 116.06 1kbg s THR 73 Ca 0.80 -1.42 0.16 0.00 0.31 0.00 0.00 61.69 61.55 1kbg s THR 73 Cb -0.35 -1.03 0.13 0.00 0.01 0.00 0.00 72.50 71.26 1kbg s THR 73 CO 0.37 -0.58 1.85 1.05 -0.69 0.00 0.00 174.62 176.62 1kbg h GLU 74 N 3.89 0.00 0.02 4.92 4.11 -1.97 -3.27 114.58 122.28 1kbg h GLU 74 Ca -0.36 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.07 1kbg h GLU 74 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1kbg h GLU 74 CO 0.50 0.33 -0.01 1.15 0.07 0.00 0.00 179.01 181.05 1kbg h THR 75 N 0.00 1.48 -3.71 -1.06 2.02 -2.02 -3.47 112.91 106.15 1kbg h THR 75 Ca -0.00 -1.75 -0.56 0.00 0.77 0.00 0.00 66.41 64.87 1kbg h THR 75 Cb 0.64 2.63 0.13 0.00 -1.74 0.00 0.00 68.15 69.80 1kbg h THR 75 CO 0.04 0.44 0.56 0.47 0.37 0.00 0.00 175.52 177.40 1kbg n ASP 76 N -4.74 2.76 -4.24 4.18 8.00 -1.24 -5.04 116.55 116.24 1kbg n ASP 76 Ca -0.09 1.09 -0.24 0.00 0.71 0.00 0.00 54.79 56.27 1kbg n ASP 76 Cb 0.36 -1.54 -0.13 0.00 -0.02 0.00 0.00 41.12 39.79 1kbg n ASP 76 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1kbg s THR 77 N -1.21 1.58 0.07 -3.53 -4.23 -1.26 -4.80 115.64 102.26 1kbg s THR 77 Ca 0.62 -1.27 0.04 0.00 -1.18 0.00 0.00 61.69 59.90 1kbg s THR 77 Cb -0.48 -1.40 -0.03 0.00 1.34 0.00 0.00 72.50 71.93 1kbg s THR 77 CO 0.57 0.08 -0.11 -0.31 -0.54 0.00 0.00 174.62 174.31 1kbg s TYR 78 N -0.93 1.02 0.32 3.99 1.51 -1.26 -0.70 117.35 121.30 1kbg s TYR 78 Ca 0.06 -0.52 -0.09 0.00 -1.01 0.00 0.00 57.07 55.51 1kbg s TYR 78 Cb -0.09 -0.58 0.01 0.00 -0.11 0.00 0.00 41.96 41.19 1kbg s TYR 78 CO 0.02 0.00 0.55 0.00 -1.11 0.00 0.00 175.55 175.01 1kbg s ALA 79 N -1.61 0.08 -0.08 3.71 0.00 -0.56 -0.86 121.76 122.43 1kbg s ALA 79 Ca -0.02 -1.12 -0.02 0.00 0.00 0.00 0.00 51.96 50.80 1kbg s ALA 79 Cb -0.08 1.02 0.03 0.00 0.00 0.00 0.00 23.12 24.09 1kbg s ALA 79 CO 0.01 -0.86 0.01 0.00 0.00 0.00 0.00 175.76 174.93 1kbg s ARG 81 N 1.99 3.93 -0.05 0.00 3.52 0.14 -0.11 118.95 128.37 1kbg s ARG 81 Ca 0.04 -0.35 0.06 0.00 -0.13 0.00 0.00 55.73 55.35 1kbg s ARG 81 Cb -0.13 -3.34 -0.01 0.00 -1.56 0.00 0.00 34.95 29.91 1kbg s ARG 81 CO -0.05 0.10 -0.22 0.08 -0.81 0.00 0.00 175.30 174.39 1kbg s VAL 82 N 0.87 1.83 -0.18 7.11 1.01 0.25 -0.42 120.40 130.87 1kbg s VAL 82 Ca 0.05 -0.95 0.00 0.00 0.00 0.00 0.00 61.98 61.08 1kbg s VAL 82 Cb -0.13 -1.55 0.01 0.00 0.00 0.00 0.00 36.38 34.71 1kbg s VAL 82 CO 0.03 0.51 -0.17 -0.54 0.00 0.00 0.00 175.10 174.93 1kbg s LYS 83 N -0.18 3.10 0.04 2.72 1.02 0.20 -1.11 119.74 125.53 1kbg s LYS 83 Ca -0.01 -0.79 -0.03 0.00 0.02 0.00 0.00 55.97 55.16 1kbg s LYS 83 Cb -0.12 -2.63 -0.02 0.00 -0.52 0.00 0.00 37.83 34.54 1kbg s LYS 83 CO 0.02 -0.14 0.04 -1.58 -0.92 0.00 0.00 175.35 172.78 1kbg s HIS 84 N 1.16 0.30 0.56 3.18 2.46 -1.26 -1.88 115.29 119.80 1kbg s HIS 84 Ca 0.01 -0.67 0.28 0.00 0.47 0.00 0.00 55.06 55.15 1kbg s HIS 84 Cb -0.14 -0.21 1.70 0.00 -0.13 0.00 0.00 32.58 33.80 1kbg s HIS 84 CO -0.07 -0.35 2.22 -0.44 -2.47 0.00 0.00 174.74 173.62 1kbg h ASP 85 N 3.65 0.00 0.42 9.88 3.32 -1.93 -1.70 116.42 130.06 1kbg h ASP 85 Ca -0.33 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.72 1kbg h ASP 85 Cb 1.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1kbg h ASP 85 CO 0.53 0.02 0.00 -1.54 -1.72 0.00 0.00 179.24 176.53 1kbg n SER 86 N -3.90 0.00 -3.90 6.45 3.41 -1.26 -4.60 113.62 109.83 1kbg n SER 86 Ca -0.03 0.32 -0.21 0.00 -0.26 0.00 0.00 58.87 58.69 1kbg n SER 86 Cb 0.11 -0.41 -0.16 0.00 -0.26 0.00 0.00 64.21 63.48 1kbg n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1kbg s MET 87 N -2.82 0.95 0.24 4.33 -1.94 -0.64 -4.94 119.30 114.49 1kbg s MET 87 Ca 0.10 -0.13 0.13 0.00 -1.71 0.00 0.00 55.69 54.08 1kbg s MET 87 Cb 0.10 -0.95 0.10 0.00 2.01 0.00 0.00 34.83 36.09 1kbg s MET 87 CO 0.26 -0.10 1.45 0.00 -0.01 0.00 0.00 175.02 176.62 1kbg h ALA 88 N 7.31 0.65 -2.96 3.03 0.00 -1.81 -3.41 119.26 122.07 1kbg h ALA 88 Ca -0.35 -0.59 -0.66 0.00 0.00 0.00 0.00 54.91 53.32 1kbg h ALA 88 Cb 1.15 -0.10 -0.24 0.00 0.00 0.00 0.00 17.79 18.60 1kbg h ALA 88 CO 0.45 0.81 -0.63 -2.00 0.00 0.00 0.00 179.25 177.88 1kbg s GLU 89 N -3.03 3.52 0.26 0.00 2.56 -1.26 -5.07 118.70 115.68 1kbg s GLU 89 Ca 0.02 -0.56 -0.31 0.00 0.00 0.00 0.00 54.97 54.12 1kbg s GLU 89 Cb 0.09 -3.32 -0.13 0.00 2.00 0.00 0.00 34.13 32.77 1kbg s GLU 89 CO 0.76 -0.24 1.47 -0.35 -0.56 0.00 0.00 175.26 176.34 1kbg n PRO 90 N 4.91 2.27 -3.70 4.30 -0.04 -1.26 -4.93 135.00 136.54 1kbg n PRO 90 Ca -0.16 0.81 -0.35 0.00 -0.04 0.00 0.00 63.50 63.76 1kbg n PRO 90 Cb 0.51 -2.51 -0.08 0.00 -0.04 0.00 0.00 33.50 31.38 1kbg n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1kbg s LYS 91 N -0.49 4.18 -0.14 0.54 2.20 -0.26 -4.88 119.74 120.88 1kbg s LYS 91 Ca 0.66 -0.16 0.01 0.00 -0.36 0.00 0.00 55.97 56.12 1kbg s LYS 91 Cb -0.59 -3.41 -0.00 0.00 -1.51 0.00 0.00 37.83 32.31 1kbg s LYS 91 CO 0.50 0.30 -0.18 0.99 -0.36 0.00 0.00 175.35 176.60 1kbg s THR 92 N 0.34 2.47 -0.09 3.43 2.01 -1.26 0.87 115.64 123.41 1kbg s THR 92 Ca 0.10 -0.85 0.02 0.00 0.31 0.00 0.00 61.69 61.27 1kbg s THR 92 Cb -0.11 -2.02 -0.02 0.00 0.01 0.00 0.00 72.50 70.36 1kbg s THR 92 CO -0.01 0.53 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.62 1kbg s VAL 93 N 0.68 2.97 0.38 3.82 1.01 0.84 -4.92 120.40 125.19 1kbg s VAL 93 Ca -0.09 -0.72 -0.01 0.00 0.00 0.00 0.00 61.98 61.17 1kbg s VAL 93 Cb -0.16 -2.20 -0.03 0.00 0.00 0.00 0.00 36.38 33.99 1kbg s VAL 93 CO 0.02 0.56 0.60 -0.31 0.00 0.00 0.00 175.10 175.96 1kbg s TYR 94 N -0.12 3.50 -0.52 5.22 1.51 -1.26 -0.11 117.35 125.56 1kbg s TYR 94 Ca -0.02 0.44 -0.22 0.00 -1.01 0.00 0.00 57.07 56.26 1kbg s TYR 94 Cb -0.14 -2.00 0.04 0.00 -0.11 0.00 0.00 41.96 39.76 1kbg s TYR 94 CO 0.04 0.02 0.81 -0.46 -1.11 0.00 0.00 175.55 174.85 1kbg s TRP 95 N -2.41 2.91 -0.61 2.71 -0.00 -0.04 -4.79 118.94 116.71 1kbg s TRP 95 Ca 0.42 -0.16 -0.19 0.00 -0.00 0.00 0.00 56.10 56.17 1kbg s TRP 95 Cb -0.10 -3.83 0.11 0.00 -0.00 0.00 0.00 33.47 29.65 1kbg s TRP 95 CO 0.38 -1.19 0.72 0.34 -0.00 0.00 0.00 176.95 177.19 1kbg s ASP 96 N 2.68 6.20 0.19 5.86 2.15 -1.26 -4.76 116.67 127.72 1kbg s ASP 96 Ca 0.25 -1.48 0.20 0.00 0.43 0.00 0.00 52.55 51.95 1kbg s ASP 96 Cb -0.15 -2.30 0.87 0.00 -0.30 0.00 0.00 42.92 41.04 1kbg s ASP 96 CO 0.17 -1.10 1.61 -2.11 -0.17 0.00 0.00 175.17 173.57 1kbg n ARG 97 N 6.29 0.13 -0.24 4.34 1.85 -1.26 -2.47 116.66 125.30 1kbg n ARG 97 Ca -0.08 0.41 0.11 0.00 -1.00 0.00 0.00 57.85 57.28 1kbg n ARG 97 Cb 0.43 -1.77 0.24 0.00 -1.05 0.00 0.00 32.46 30.30 1kbg n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1kbg n ASP 98 N -2.03 3.51 0.00 2.89 8.00 -1.26 -4.87 116.55 122.79 1kbg n ASP 98 Ca 0.02 -1.97 0.01 0.00 0.71 0.00 0.00 54.79 53.56 1kbg n ASP 98 Cb 0.18 -0.32 0.06 0.00 -0.02 0.00 0.00 41.12 41.03 1kbg n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61