#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpo s ILE 1 N 0.00 4.28 0.00 3.17 1.10 -1.26 -5.10 121.20 123.40 3kpo s ILE 1 Ca 0.00 -0.26 0.03 0.00 -0.51 0.00 0.00 60.65 59.91 3kpo s ILE 1 Cb 0.00 -2.80 -0.01 0.00 0.15 0.00 0.00 42.46 39.80 3kpo s ILE 1 CO 0.00 0.60 -0.10 -1.10 -2.11 0.00 0.00 174.94 172.24 3kpo s GLN 2 N -0.89 0.74 -0.04 3.50 -0.21 -1.26 -4.71 119.66 116.80 3kpo s GLN 2 Ca 0.13 -0.42 0.07 0.00 0.02 0.00 0.00 55.36 55.16 3kpo s GLN 2 Cb -0.11 -0.71 -0.01 0.00 1.00 0.00 0.00 33.01 33.18 3kpo s GLN 2 CO 0.02 0.19 -0.24 1.03 -2.12 0.00 0.00 175.29 174.17 3kpo s ARG 3 N -0.46 2.26 -0.00 2.91 0.52 0.42 -4.93 118.95 119.66 3kpo s ARG 3 Ca 0.02 -0.88 -0.23 0.00 -0.52 0.00 0.00 55.73 54.12 3kpo s ARG 3 Cb -0.05 -2.02 -0.05 0.00 0.52 0.00 0.00 34.95 33.35 3kpo s ARG 3 CO -0.00 0.44 0.70 -0.08 0.02 0.00 0.00 175.30 176.37 3kpo s THR 4 N -0.33 4.87 0.33 0.02 -1.32 -1.26 -1.74 115.64 116.21 3kpo s THR 4 Ca 0.02 1.46 -0.29 0.00 -1.21 0.00 0.00 61.69 61.67 3kpo s THR 4 Cb -0.12 -4.04 -0.11 0.00 -1.51 0.00 0.00 72.50 66.72 3kpo s THR 4 CO 0.02 0.35 1.53 -0.81 -2.21 0.00 0.00 174.62 173.50 3kpo n PRO 5 N 3.06 2.65 -2.95 7.08 -0.04 -1.26 -4.44 135.00 139.09 3kpo n PRO 5 Ca -0.03 0.94 -0.38 0.00 -0.04 0.00 0.00 63.50 63.99 3kpo n PRO 5 Cb 0.51 -2.68 -0.06 0.00 -0.04 0.00 0.00 33.50 31.22 3kpo n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3kpo s LYS 6 N -1.22 4.48 -0.07 0.54 1.02 0.28 -4.89 119.74 119.87 3kpo s LYS 6 Ca 0.59 1.12 0.03 0.00 0.02 0.00 0.00 55.97 57.73 3kpo s LYS 6 Cb -0.50 -3.00 0.01 0.00 -0.52 0.00 0.00 37.83 33.83 3kpo s LYS 6 CO 0.55 0.42 -0.15 0.42 -0.92 0.00 0.00 175.35 175.68 3kpo s ILE 7 N -1.41 1.31 -0.04 2.17 1.01 -1.26 -1.56 121.20 121.42 3kpo s ILE 7 Ca 0.43 -0.58 0.01 0.00 0.00 0.00 0.00 60.65 60.50 3kpo s ILE 7 Cb -0.20 -1.18 0.02 0.00 0.01 0.00 0.00 42.46 41.11 3kpo s ILE 7 CO 0.24 0.39 -0.05 -1.10 0.00 0.00 0.00 174.94 174.43 3kpo s GLN 8 N 0.59 0.81 -0.15 2.79 -0.21 -0.95 -5.01 119.66 117.53 3kpo s GLN 8 Ca -0.15 -0.13 -0.03 0.00 0.02 0.00 0.00 55.36 55.07 3kpo s GLN 8 Cb -0.16 -0.81 -0.02 0.00 1.00 0.00 0.00 33.01 33.02 3kpo s GLN 8 CO 0.05 -0.05 -0.06 0.08 -2.12 0.00 0.00 175.29 173.19 3kpo s VAL 9 N 0.77 3.68 0.23 1.09 1.01 -1.26 -1.30 120.40 124.61 3kpo s VAL 9 Ca -0.10 -0.43 -0.22 0.00 0.00 0.00 0.00 61.98 61.22 3kpo s VAL 9 Cb -0.13 -2.60 0.04 0.00 0.00 0.00 0.00 36.38 33.69 3kpo s VAL 9 CO 0.00 0.50 0.84 -0.72 0.00 0.00 0.00 175.10 175.72 3kpo s TYR 10 N 0.40 -0.14 0.12 5.22 1.13 -0.65 -4.60 117.35 118.83 3kpo s TYR 10 Ca -0.05 -0.26 0.04 0.00 -1.41 0.00 0.00 57.07 55.39 3kpo s TYR 10 Cb -0.15 0.69 -0.04 0.00 -1.10 0.00 0.00 41.96 41.36 3kpo s TYR 10 CO 0.03 -1.07 0.08 -1.54 -2.51 0.00 0.00 175.55 170.54 3kpo s SER 11 N -2.95 5.37 0.24 -0.18 1.04 -1.26 0.01 113.70 115.96 3kpo s SER 11 Ca 0.12 -0.12 -0.06 0.00 0.48 0.00 0.00 55.95 56.37 3kpo s SER 11 Cb -0.04 -1.38 0.24 0.00 0.10 0.00 0.00 66.02 64.95 3kpo s SER 11 CO 0.05 0.13 1.86 -0.09 0.98 0.00 0.00 173.24 176.17 3kpo h ARG 12 N 2.95 1.21 -6.20 4.02 2.43 -1.42 -3.44 114.38 113.93 3kpo h ARG 12 Ca -0.47 -0.15 -0.59 0.00 -0.81 0.00 0.00 59.98 57.96 3kpo h ARG 12 Cb 1.18 -0.23 -0.16 0.00 -0.42 0.00 0.00 29.97 30.34 3kpo h ARG 12 CO 0.63 0.90 -0.78 -1.01 -1.51 0.00 0.00 179.97 178.20 3kpo s HIS 13 N -5.77 2.14 0.23 2.20 3.76 -1.26 -5.04 115.29 111.55 3kpo s HIS 13 Ca -0.12 -0.39 -0.31 0.00 -0.15 0.00 0.00 55.06 54.08 3kpo s HIS 13 Cb 0.17 -0.99 -0.14 0.00 1.11 0.00 0.00 32.58 32.72 3kpo s HIS 13 CO 0.83 0.54 1.29 -2.30 -0.85 0.00 0.00 174.74 174.25 3kpo n PRO 14 N -0.18 1.71 -2.06 8.40 -0.02 -1.26 -4.88 135.00 136.70 3kpo n PRO 14 Ca -0.09 0.61 -0.41 0.00 -2.02 0.00 0.00 63.50 61.59 3kpo n PRO 14 Cb 0.58 -2.18 -0.02 0.00 -0.02 0.00 0.00 33.50 31.86 3kpo n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kpo s ALA 15 N -0.27 3.53 -0.23 3.55 0.00 -1.26 -5.02 121.76 122.05 3kpo s ALA 15 Ca 0.68 1.31 -0.03 0.00 0.00 0.00 0.00 51.96 53.92 3kpo s ALA 15 Cb -0.71 -3.51 0.12 0.00 0.00 0.00 0.00 23.12 19.02 3kpo s ALA 15 CO 0.52 -0.71 0.31 -2.00 0.00 0.00 0.00 175.76 173.89 3kpo s GLU 16 N -1.58 0.28 -0.08 0.00 2.12 -1.26 -5.12 118.70 113.06 3kpo s GLU 16 Ca 0.51 0.33 -0.39 0.00 0.36 0.00 0.00 54.97 55.78 3kpo s GLU 16 Cb -0.41 -0.78 -0.17 0.00 0.26 0.00 0.00 34.13 33.02 3kpo s GLU 16 CO 0.52 -0.69 1.41 0.09 -0.54 0.00 0.00 175.26 176.05 3kpo n ASN 17 N 5.34 1.44 0.00 -1.70 3.02 -1.26 -0.48 115.26 121.62 3kpo n ASN 17 Ca -0.04 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.63 3kpo n ASN 17 Cb 0.50 -1.09 0.00 0.00 -0.61 0.00 0.00 39.78 38.57 3kpo n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpo n GLY 18 N 2.88 0.93 3.43 7.41 0.00 0.06 -4.99 105.19 114.90 3kpo n GLY 18 Ca 0.22 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.88 3kpo n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpo s LYS 19 N -0.13 3.61 0.33 1.61 2.47 0.36 -4.98 119.74 123.01 3kpo s LYS 19 Ca 0.00 -0.51 -0.29 0.00 -1.56 0.00 0.00 55.97 53.61 3kpo s LYS 19 Cb 0.00 -3.17 -0.10 0.00 -1.46 0.00 0.00 37.83 33.09 3kpo s LYS 19 CO 0.00 -0.09 1.33 0.45 0.16 0.00 0.00 175.35 177.20 3kpo s SER 20 N 1.30 6.73 0.22 1.43 0.15 -1.26 -4.14 113.70 118.14 3kpo s SER 20 Ca 0.04 2.72 -0.04 0.00 0.70 0.00 0.00 55.95 59.36 3kpo s SER 20 Cb -0.15 -2.65 0.02 0.00 -1.71 0.00 0.00 66.02 61.53 3kpo s SER 20 CO 0.02 -0.57 0.37 -3.20 1.20 0.00 0.00 173.24 171.06 3kpo n ASN 21 N 0.87 -1.06 -4.17 5.45 2.85 0.15 -4.99 115.26 114.35 3kpo n ASN 21 Ca 0.00 -2.06 -0.31 0.00 -0.11 0.00 0.00 54.58 52.10 3kpo n ASN 21 Cb 0.41 1.87 -0.17 0.00 1.24 0.00 0.00 39.78 43.13 3kpo n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kpo s PHE 22 N -4.27 2.44 -0.08 1.20 0.40 -1.26 -1.01 117.98 115.40 3kpo s PHE 22 Ca 0.14 -1.08 -0.23 0.00 -0.60 0.00 0.00 56.93 55.16 3kpo s PHE 22 Cb -0.02 -1.66 -0.03 0.00 0.51 0.00 0.00 43.02 41.82 3kpo s PHE 22 CO 0.10 -0.47 0.70 -1.17 0.70 0.00 0.00 175.22 175.09 3kpo s LEU 23 N 0.56 4.30 0.04 -0.37 2.96 -0.38 -0.94 118.68 124.85 3kpo s LEU 23 Ca -0.14 1.16 0.08 0.00 -0.22 0.00 0.00 54.13 55.01 3kpo s LEU 23 Cb -0.17 -3.08 -0.03 0.00 0.50 0.00 0.00 46.19 43.42 3kpo s LEU 23 CO 0.05 -0.14 -0.22 0.20 -1.32 0.00 0.00 176.35 174.92 3kpo s ASN 24 N 0.84 2.61 -0.17 3.68 0.01 0.10 -2.06 114.94 119.95 3kpo s ASN 24 Ca 0.37 -0.52 0.00 0.00 -0.71 0.00 0.00 52.86 52.00 3kpo s ASN 24 Cb -0.17 -0.23 0.04 0.00 0.41 0.00 0.00 41.25 41.29 3kpo s ASN 24 CO 0.17 0.19 -0.08 0.00 -1.51 0.00 0.00 177.10 175.86 3kpo s TYR 26 N 1.55 3.22 -0.13 0.00 5.04 -0.42 -0.71 117.35 125.90 3kpo s TYR 26 Ca 0.01 -1.01 -0.06 0.00 -2.44 0.00 0.00 57.07 53.57 3kpo s TYR 26 Cb -0.15 -2.36 -0.04 0.00 0.35 0.00 0.00 41.96 39.76 3kpo s TYR 26 CO -0.08 -0.62 0.11 0.14 -1.34 0.00 0.00 175.55 173.75 3kpo s VAL 27 N 1.52 5.23 0.21 3.14 -7.23 -0.61 -2.23 120.40 120.44 3kpo s VAL 27 Ca 0.02 0.11 -0.14 0.00 -1.81 0.00 0.00 61.98 60.15 3kpo s VAL 27 Cb -0.19 -3.29 0.01 0.00 0.56 0.00 0.00 36.38 33.48 3kpo s VAL 27 CO 0.05 0.59 0.47 -0.94 -0.31 0.00 0.00 175.10 174.96 3kpo s SER 28 N -0.75 -0.14 -0.71 4.85 1.04 -0.60 -1.71 113.70 115.67 3kpo s SER 28 Ca 0.13 -0.73 0.00 0.00 0.48 0.00 0.00 55.95 55.83 3kpo s SER 28 Cb -0.12 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.56 3kpo s SER 28 CO 0.03 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 173.79 3kpo n GLY 29 N -0.34 0.87 3.81 7.32 0.00 -0.92 0.10 105.19 116.04 3kpo n GLY 29 Ca -0.06 -0.50 -0.26 0.00 0.00 0.00 0.00 46.02 45.20 3kpo n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpo s PHE 30 N -2.16 3.17 -0.28 1.61 -0.12 -1.21 -4.28 117.98 114.72 3kpo s PHE 30 Ca 0.00 -0.01 -0.19 0.00 -0.05 0.00 0.00 56.93 56.68 3kpo s PHE 30 Cb 0.00 -1.52 0.09 0.00 -0.63 0.00 0.00 43.02 40.97 3kpo s PHE 30 CO 0.00 0.52 0.78 -1.58 -0.05 0.00 0.00 175.22 174.89 3kpo s HIS 31 N -1.78 -0.86 0.65 3.49 2.46 -0.71 -0.80 115.29 117.73 3kpo s HIS 31 Ca 0.31 1.83 -0.11 0.00 0.47 0.00 0.00 55.06 57.57 3kpo s HIS 31 Cb -0.10 0.47 0.16 0.00 -0.13 0.00 0.00 32.58 32.99 3kpo s HIS 31 CO 0.24 -0.42 0.52 -0.35 -2.47 0.00 0.00 174.74 172.25 3kpo n PRO 32 N 3.62 -2.42 0.05 2.88 -0.04 -1.26 -0.44 135.00 137.38 3kpo n PRO 32 Ca -0.18 -0.84 -0.05 0.00 -0.04 0.00 0.00 63.50 62.39 3kpo n PRO 32 Cb 0.57 -0.85 -0.10 0.00 -0.04 0.00 0.00 33.50 33.08 3kpo n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kpo h SER 33 N -2.11 0.00 -2.34 3.54 4.64 -1.99 -3.46 113.55 111.84 3kpo h SER 33 Ca -0.20 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.55 3kpo h SER 33 Cb 0.64 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.78 3kpo h SER 33 CO 0.13 0.88 0.93 0.47 -0.87 0.00 0.00 176.83 178.37 3kpo n ASP 34 N -3.19 3.45 -3.63 4.97 8.00 -1.26 -4.98 116.55 119.92 3kpo n ASP 34 Ca -0.06 1.05 -0.15 0.00 0.71 0.00 0.00 54.79 56.34 3kpo n ASP 34 Cb 0.93 -1.46 -0.07 0.00 -0.02 0.00 0.00 41.12 40.50 3kpo n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3kpo s ILE 35 N 1.72 0.03 -0.14 0.53 2.07 -1.26 -4.65 121.20 119.49 3kpo s ILE 35 Ca 0.81 -0.24 0.01 0.00 -1.41 0.00 0.00 60.65 59.82 3kpo s ILE 35 Cb -0.62 -0.85 0.02 0.00 0.13 0.00 0.00 42.46 41.14 3kpo s ILE 35 CO 0.39 -0.13 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.49 3kpo s GLU 36 N -1.48 2.67 -0.07 3.50 2.02 -0.55 -5.02 118.70 119.76 3kpo s GLU 36 Ca -0.11 -0.71 0.00 0.00 0.02 0.00 0.00 54.97 54.17 3kpo s GLU 36 Cb -0.02 -2.26 0.02 0.00 0.10 0.00 0.00 34.13 31.97 3kpo s GLU 36 CO 0.06 -0.12 -0.05 0.08 0.02 0.00 0.00 175.26 175.25 3kpo s VAL 37 N 1.11 0.70 0.02 2.63 1.01 -1.26 -0.87 120.40 123.74 3kpo s VAL 37 Ca -0.02 -0.14 0.05 0.00 0.00 0.00 0.00 61.98 61.88 3kpo s VAL 37 Cb -0.14 -0.75 -0.03 0.00 0.00 0.00 0.00 36.38 35.45 3kpo s VAL 37 CO -0.06 0.29 -0.13 -1.81 0.00 0.00 0.00 175.10 173.39 3kpo s ASP 38 N 1.42 4.13 -0.17 3.32 1.01 0.64 -4.96 116.67 122.07 3kpo s ASP 38 Ca -0.02 -0.30 -0.10 0.00 0.71 0.00 0.00 52.55 52.83 3kpo s ASP 38 Cb -0.13 -0.81 -0.05 0.00 1.01 0.00 0.00 42.92 42.94 3kpo s ASP 38 CO -0.03 0.27 0.18 -0.76 0.21 0.00 0.00 175.17 175.04 3kpo s LEU 39 N -1.37 4.26 0.02 1.23 1.43 -1.26 -0.34 118.68 122.64 3kpo s LEU 39 Ca 0.15 0.37 0.05 0.00 -1.03 0.00 0.00 54.13 53.68 3kpo s LEU 39 Cb -0.11 -2.17 -0.03 0.00 0.03 0.00 0.00 46.19 43.91 3kpo s LEU 39 CO 0.06 0.21 -0.13 -0.76 0.23 0.00 0.00 176.35 175.96 3kpo s LEU 40 N 0.04 2.84 -0.17 1.79 1.43 0.80 -0.32 118.68 125.09 3kpo s LEU 40 Ca 0.12 -0.29 0.01 0.00 -1.03 0.00 0.00 54.13 52.94 3kpo s LEU 40 Cb -0.12 -1.64 0.03 0.00 0.03 0.00 0.00 46.19 44.49 3kpo s LEU 40 CO 0.01 0.28 -0.12 -0.75 0.23 0.00 0.00 176.35 176.00 3kpo s LYS 41 N -1.34 2.15 -1.40 1.70 2.20 0.26 -2.22 119.74 121.10 3kpo s LYS 41 Ca 0.15 -0.71 -0.13 0.00 -0.36 0.00 0.00 55.97 54.93 3kpo s LYS 41 Cb -0.11 -2.27 0.01 0.00 -1.51 0.00 0.00 37.83 33.96 3kpo s LYS 41 CO 0.06 -0.34 0.33 0.09 -0.36 0.00 0.00 175.35 175.13 3kpo n ASN 42 N 4.73 -1.25 0.00 1.43 3.02 0.18 -1.41 115.26 121.95 3kpo n ASN 42 Ca -0.16 -1.23 0.00 0.00 -0.03 0.00 0.00 54.58 53.16 3kpo n ASN 42 Cb 0.48 -1.96 0.00 0.00 -0.61 0.00 0.00 39.78 37.70 3kpo n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpo n GLY 43 N -2.28 2.52 3.47 7.41 0.00 -1.26 -5.01 105.19 110.03 3kpo n GLY 43 Ca -0.24 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.45 3kpo n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpo s GLU 44 N -0.27 2.56 -0.10 1.61 0.41 -0.50 -4.99 118.70 117.42 3kpo s GLU 44 Ca 0.00 -0.70 -0.32 0.00 -0.41 0.00 0.00 54.97 53.55 3kpo s GLU 44 Cb 0.00 -2.39 -0.09 0.00 -1.78 0.00 0.00 34.13 29.86 3kpo s GLU 44 CO 0.00 0.59 2.01 -2.13 -0.49 0.00 0.00 175.26 175.25 3kpo n ARG 45 N 2.39 2.28 -2.27 1.61 0.63 -1.26 -0.57 116.66 119.47 3kpo n ARG 45 Ca -0.17 0.79 -0.41 0.00 -0.92 0.00 0.00 57.85 57.14 3kpo n ARG 45 Cb 0.52 -2.88 -0.03 0.00 0.45 0.00 0.00 32.46 30.52 3kpo n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3kpo s ILE 46 N 5.38 3.29 0.29 5.15 1.01 0.57 -4.90 121.20 131.98 3kpo s ILE 46 Ca 0.95 1.10 -0.15 0.00 0.00 0.00 0.00 60.65 62.55 3kpo s ILE 46 Cb -0.54 -3.70 -0.08 0.00 0.01 0.00 0.00 42.46 38.14 3kpo s ILE 46 CO 0.45 0.18 0.69 -1.61 0.00 0.00 0.00 174.94 174.66 3kpo s GLU 47 N -0.40 4.00 0.00 2.79 2.02 -1.26 -4.40 118.70 121.46 3kpo s GLU 47 Ca 0.54 0.62 0.00 0.00 0.02 0.00 0.00 54.97 56.15 3kpo s GLU 47 Cb -0.35 -2.55 0.00 0.00 0.10 0.00 0.00 34.13 31.33 3kpo s GLU 47 CO 0.39 0.23 0.00 1.63 0.02 0.00 0.00 175.26 177.53 3kpo n LYS 48 N -0.13 -0.81 -1.29 1.61 5.02 -1.26 -4.97 118.16 116.33 3kpo n LYS 48 Ca 0.02 0.20 -0.48 0.00 -2.02 0.00 0.00 58.31 56.03 3kpo n LYS 48 Cb 0.53 -3.85 -0.05 0.00 -0.02 0.00 0.00 35.03 31.64 3kpo n LYS 48 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3kpo n VAL 49 N -2.51 0.84 -3.53 -0.18 0.31 -1.26 -4.99 118.33 107.01 3kpo n VAL 49 Ca 0.00 -0.21 -0.20 0.00 -0.01 0.00 0.00 64.34 63.92 3kpo n VAL 49 Cb 0.20 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.11 3kpo n VAL 49 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 3kpo s GLU 50 N -0.42 2.67 0.05 5.55 2.02 -0.05 -4.92 118.70 123.60 3kpo s GLU 50 Ca 0.70 -1.39 -0.12 0.00 0.02 0.00 0.00 54.97 54.18 3kpo s GLU 50 Cb -0.99 -2.50 0.01 0.00 0.10 0.00 0.00 34.13 30.76 3kpo s GLU 50 CO 0.50 -0.11 0.27 -3.38 0.02 0.00 0.00 175.26 172.56 3kpo s HIS 51 N -2.39 -0.04 0.84 1.61 -3.43 -1.26 -1.34 115.29 109.28 3kpo s HIS 51 Ca 0.47 -0.16 -0.11 0.00 -0.80 0.00 0.00 55.06 54.46 3kpo s HIS 51 Cb -0.05 0.05 0.10 0.00 -1.43 0.00 0.00 32.58 31.24 3kpo s HIS 51 CO 0.29 -0.50 1.09 -1.54 -2.00 0.00 0.00 174.74 172.08 3kpo s SER 52 N -2.18 3.98 0.29 7.38 1.04 -0.33 -5.00 113.70 118.88 3kpo s SER 52 Ca -0.04 1.52 -0.28 0.00 0.48 0.00 0.00 55.95 57.63 3kpo s SER 52 Cb -0.00 -2.23 -0.09 0.00 0.10 0.00 0.00 66.02 63.80 3kpo s SER 52 CO -0.05 -2.33 1.01 -1.81 0.98 0.00 0.00 173.24 171.05 3kpo s ASP 53 N -3.53 7.33 -0.07 7.02 1.01 -1.26 -4.77 116.67 122.40 3kpo s ASP 53 Ca 0.62 2.06 -0.34 0.00 0.71 0.00 0.00 52.55 55.59 3kpo s ASP 53 Cb -0.17 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 41.03 3kpo s ASP 53 CO 0.56 -0.08 1.85 -0.11 0.21 0.00 0.00 175.17 177.60 3kpo n LEU 54 N 0.99 3.40 -4.23 1.23 7.94 -1.26 -4.91 117.00 120.14 3kpo n LEU 54 Ca 0.00 0.99 -0.13 0.00 -1.11 0.00 0.00 56.01 55.75 3kpo n LEU 54 Cb 0.47 -1.37 -0.10 0.00 0.53 0.00 0.00 43.42 42.95 3kpo n LEU 54 CO 0.50 -0.08 -0.26 -0.44 -1.11 0.00 0.00 177.39 176.00 3kpo s SER 55 N 3.75 0.57 0.13 1.96 0.01 -1.23 -5.05 113.70 113.84 3kpo s SER 55 Ca 0.91 -1.35 -0.08 0.00 1.31 0.00 0.00 55.95 56.74 3kpo s SER 55 Cb -0.70 0.28 -0.01 0.00 0.21 0.00 0.00 66.02 65.81 3kpo s SER 55 CO 0.51 -0.78 0.22 0.72 0.41 0.00 0.00 173.24 174.32 3kpo s PHE 56 N -3.99 0.34 0.72 2.43 -0.71 -1.26 -1.35 117.98 114.16 3kpo s PHE 56 Ca 0.36 -0.74 0.01 0.00 -1.04 0.00 0.00 56.93 55.52 3kpo s PHE 56 Cb 0.07 -0.10 0.13 0.00 -1.21 0.00 0.00 43.02 41.91 3kpo s PHE 56 CO 0.11 -0.62 0.99 -1.12 -1.34 0.00 0.00 175.22 173.24 3kpo s SER 57 N -2.93 4.33 0.45 1.98 0.01 0.01 -4.93 113.70 112.63 3kpo s SER 57 Ca 0.13 -0.49 0.13 0.00 1.31 0.00 0.00 55.95 57.02 3kpo s SER 57 Cb 0.04 0.15 1.03 0.00 0.21 0.00 0.00 66.02 67.46 3kpo s SER 57 CO -0.05 -1.89 2.05 0.11 0.41 0.00 0.00 173.24 173.88 3kpo h LYS 58 N -0.50 0.16 0.00 12.44 1.57 -2.03 0.91 116.57 129.11 3kpo h LYS 58 Ca -0.35 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.42 3kpo h LYS 58 Cb 1.27 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3kpo h LYS 58 CO 0.38 0.19 0.00 -0.40 -0.57 0.00 0.00 179.45 179.05 3kpo n ASP 59 N -4.43 0.00 0.00 0.86 5.68 -1.26 -4.90 116.55 112.50 3kpo n ASP 59 Ca -0.01 -1.27 0.00 0.00 -0.50 0.00 0.00 54.79 53.01 3kpo n ASP 59 Cb 0.15 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.13 3kpo n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3kpo n TRP 60 N -0.78 0.00 -2.84 2.11 7.02 0.31 -5.01 117.44 118.25 3kpo n TRP 60 Ca 0.12 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.22 3kpo n TRP 60 Cb 0.05 -0.03 -0.06 0.00 -2.42 0.00 0.00 31.31 28.85 3kpo n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpo s SER 61 N -2.80 7.41 0.62 -0.99 1.04 -1.26 -4.69 113.70 113.03 3kpo s SER 61 Ca 0.00 1.80 -0.08 0.00 0.48 0.00 0.00 55.95 58.14 3kpo s SER 61 Cb 0.00 -2.56 -0.00 0.00 0.10 0.00 0.00 66.02 63.56 3kpo s SER 61 CO 0.00 0.05 0.97 -0.36 0.98 0.00 0.00 173.24 174.88 3kpo s PHE 62 N -1.41 3.36 -0.05 5.02 0.08 0.02 -0.81 117.98 124.19 3kpo s PHE 62 Ca 0.45 0.88 -0.20 0.00 0.12 0.00 0.00 56.93 58.17 3kpo s PHE 62 Cb -0.21 -2.79 0.04 0.00 -0.57 0.00 0.00 43.02 39.49 3kpo s PHE 62 CO 0.26 -0.86 0.45 1.52 -0.10 0.00 0.00 175.22 176.49 3kpo s TYR 63 N -3.11 -0.38 -0.02 0.36 -0.85 -0.46 -2.17 117.35 110.73 3kpo s TYR 63 Ca 0.55 0.68 -0.08 0.00 -0.52 0.00 0.00 57.07 57.69 3kpo s TYR 63 Cb -0.11 0.20 0.01 0.00 0.38 0.00 0.00 41.96 42.45 3kpo s TYR 63 CO 0.48 -0.44 0.18 -0.51 -1.52 0.00 0.00 175.55 173.75 3kpo s LEU 64 N -1.05 1.35 -0.20 -3.49 1.43 -0.70 -3.49 118.68 112.54 3kpo s LEU 64 Ca -0.11 0.03 -0.06 0.00 -1.03 0.00 0.00 54.13 52.97 3kpo s LEU 64 Cb -0.03 0.76 -0.03 0.00 0.03 0.00 0.00 46.19 46.92 3kpo s LEU 64 CO 0.05 -0.29 0.01 -0.22 0.23 0.00 0.00 176.35 176.14 3kpo s LEU 65 N -0.90 3.35 -0.08 1.79 2.96 -1.26 -1.57 118.68 122.97 3kpo s LEU 65 Ca -0.10 -0.16 -0.01 0.00 -0.22 0.00 0.00 54.13 53.63 3kpo s LEU 65 Cb -0.05 -1.85 -0.03 0.00 0.50 0.00 0.00 46.19 44.75 3kpo s LEU 65 CO 0.02 0.07 -0.00 -0.31 -1.32 0.00 0.00 176.35 174.80 3kpo s TYR 66 N 0.97 3.15 -0.05 5.38 1.51 0.11 -1.19 117.35 127.23 3kpo s TYR 66 Ca 0.02 0.18 -0.24 0.00 -1.01 0.00 0.00 57.07 56.02 3kpo s TYR 66 Cb -0.14 -1.78 0.05 0.00 -0.11 0.00 0.00 41.96 39.98 3kpo s TYR 66 CO 0.02 0.46 0.53 1.52 -1.11 0.00 0.00 175.55 176.97 3kpo s TYR 67 N -0.90 -0.48 -0.00 2.71 1.13 -0.45 -0.53 117.35 118.83 3kpo s TYR 67 Ca 0.14 0.85 -0.19 0.00 -1.41 0.00 0.00 57.07 56.45 3kpo s TYR 67 Cb -0.11 0.27 0.04 0.00 -1.10 0.00 0.00 41.96 41.06 3kpo s TYR 67 CO 0.03 -0.50 0.42 -0.08 -2.51 0.00 0.00 175.55 172.92 3kpo s THR 68 N -1.09 0.04 0.43 -3.49 -1.32 -0.87 -0.87 115.64 108.47 3kpo s THR 68 Ca -0.11 -0.37 -0.24 0.00 -1.21 0.00 0.00 61.69 59.77 3kpo s THR 68 Cb -0.02 -0.81 -0.08 0.00 -1.51 0.00 0.00 72.50 70.07 3kpo s THR 68 CO 0.07 -0.20 1.15 -1.61 -2.21 0.00 0.00 174.62 171.81 3kpo s GLU 69 N -1.70 3.90 0.08 7.08 2.02 -1.26 -1.25 118.70 127.57 3kpo s GLU 69 Ca -0.10 1.75 -0.21 0.00 0.02 0.00 0.00 54.97 56.42 3kpo s GLU 69 Cb -0.03 -2.50 0.05 0.00 0.10 0.00 0.00 34.13 31.76 3kpo s GLU 69 CO 0.03 -0.43 0.51 -0.59 0.02 0.00 0.00 175.26 174.81 3kpo s PHE 70 N -1.53 -0.41 -0.33 1.61 -0.71 -0.18 -4.79 117.98 111.65 3kpo s PHE 70 Ca 0.61 0.36 0.04 0.00 -1.04 0.00 0.00 56.93 56.90 3kpo s PHE 70 Cb -0.28 0.36 0.10 0.00 -1.21 0.00 0.00 43.02 41.99 3kpo s PHE 70 CO 0.35 -0.68 0.04 0.99 -1.34 0.00 0.00 175.22 174.57 3kpo s THR 71 N -2.85 2.24 0.54 -4.49 2.01 -1.26 0.31 115.64 112.14 3kpo s THR 71 Ca -0.03 -2.28 -0.21 0.00 0.31 0.00 0.00 61.69 59.48 3kpo s THR 71 Cb -0.00 -2.64 -0.05 0.00 0.01 0.00 0.00 72.50 69.82 3kpo s THR 71 CO -0.05 -0.57 1.27 -2.16 -0.69 0.00 0.00 174.62 172.42 3kpo s PRO 72 N 0.93 3.21 0.32 4.92 0.04 -1.26 -4.77 135.00 138.39 3kpo s PRO 72 Ca 0.10 2.00 0.04 0.00 0.04 0.00 0.00 61.00 63.18 3kpo s PRO 72 Cb -0.19 -2.18 -0.03 0.00 0.04 0.00 0.00 34.50 32.13 3kpo s PRO 72 CO -0.08 -1.06 0.19 0.95 0.04 0.00 0.00 177.00 177.04 3kpo s THR 73 N -1.44 0.22 0.16 1.26 -4.23 -1.26 -0.76 115.64 109.58 3kpo s THR 73 Ca 0.72 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 59.10 3kpo s THR 73 Cb -0.35 -2.48 0.04 0.00 1.34 0.00 0.00 72.50 71.06 3kpo s THR 73 CO 0.40 0.00 1.69 -0.08 -0.54 0.00 0.00 174.62 176.09 3kpo h GLU 74 N 2.17 0.81 0.00 3.99 4.57 -1.98 -3.35 114.58 120.79 3kpo h GLU 74 Ca -0.31 -0.17 0.00 0.00 -1.18 0.00 0.00 59.36 57.70 3kpo h GLU 74 Cb 1.25 -0.12 0.00 0.00 -0.16 0.00 0.00 28.75 29.72 3kpo h GLU 74 CO 0.47 0.74 -1.56 1.63 -1.18 0.00 0.00 179.01 179.11 3kpo n LYS 75 N -4.49 0.39 -1.96 1.92 4.76 -1.26 -4.93 118.16 112.60 3kpo n LYS 75 Ca 0.02 -0.11 -0.43 0.00 -2.87 0.00 0.00 58.31 54.92 3kpo n LYS 75 Cb 0.19 -1.29 -0.03 0.00 -1.84 0.00 0.00 35.03 32.06 3kpo n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kpo s ASP 76 N -3.43 6.20 0.29 4.39 1.01 -1.26 -5.00 116.67 118.87 3kpo s ASP 76 Ca -0.04 1.80 -0.23 0.00 0.71 0.00 0.00 52.55 54.78 3kpo s ASP 76 Cb 0.08 -2.53 -0.09 0.00 1.01 0.00 0.00 42.92 41.39 3kpo s ASP 76 CO 0.52 -1.38 0.86 -1.61 0.21 0.00 0.00 175.17 173.77 3kpo s GLU 77 N 4.99 4.45 0.03 8.23 2.02 -1.26 -4.66 118.70 132.51 3kpo s GLU 77 Ca 0.79 1.15 0.05 0.00 0.02 0.00 0.00 54.97 56.97 3kpo s GLU 77 Cb -0.29 -2.82 -0.02 0.00 0.10 0.00 0.00 34.13 31.11 3kpo s GLU 77 CO 0.32 0.32 -0.13 0.71 0.02 0.00 0.00 175.26 176.50 3kpo s TYR 78 N -1.59 1.17 0.16 1.61 2.02 -1.26 -0.65 117.35 118.81 3kpo s TYR 78 Ca 0.48 -0.34 -0.13 0.00 -0.37 0.00 0.00 57.07 56.71 3kpo s TYR 78 Cb -0.18 -0.70 0.01 0.00 -0.40 0.00 0.00 41.96 40.69 3kpo s TYR 78 CO 0.22 0.02 0.37 0.00 -1.57 0.00 0.00 175.55 174.60 3kpo s ALA 79 N -0.80 -0.50 -0.06 3.71 0.00 -0.94 0.11 121.76 123.28 3kpo s ALA 79 Ca 0.01 -0.49 0.01 0.00 0.00 0.00 0.00 51.96 51.50 3kpo s ALA 79 Cb -0.07 0.78 -0.03 0.00 0.00 0.00 0.00 23.12 23.80 3kpo s ALA 79 CO 0.01 -0.68 -0.07 0.00 0.00 0.00 0.00 175.76 175.02 3kpo s ARG 81 N -0.87 2.49 -0.06 0.00 3.52 0.53 -1.60 118.95 122.96 3kpo s ARG 81 Ca 0.13 -0.66 0.03 0.00 -0.13 0.00 0.00 55.73 55.09 3kpo s ARG 81 Cb -0.11 -2.05 0.01 0.00 -1.56 0.00 0.00 34.95 31.24 3kpo s ARG 81 CO 0.02 -0.02 -0.15 0.08 -0.81 0.00 0.00 175.30 174.42 3kpo s VAL 82 N 0.86 1.35 0.05 7.11 1.01 -0.00 -0.26 120.40 130.52 3kpo s VAL 82 Ca -0.08 -0.62 0.05 0.00 0.00 0.00 0.00 61.98 61.33 3kpo s VAL 82 Cb -0.15 -1.20 -0.02 0.00 0.00 0.00 0.00 36.38 35.01 3kpo s VAL 82 CO -0.00 0.40 -0.15 0.21 0.00 0.00 0.00 175.10 175.56 3kpo s ASN 83 N 0.44 1.72 0.02 3.32 2.47 -0.05 -0.02 114.94 122.85 3kpo s ASN 83 Ca -0.12 -0.52 -0.28 0.00 0.42 0.00 0.00 52.86 52.36 3kpo s ASN 83 Cb -0.15 -0.09 0.07 0.00 -1.45 0.00 0.00 41.25 39.63 3kpo s ASN 83 CO 0.04 0.00 0.66 -2.28 -3.72 0.00 0.00 177.10 171.80 3kpo s HIS 84 N -1.00 -0.61 0.42 0.43 5.65 -1.26 -1.49 115.29 117.44 3kpo s HIS 84 Ca 0.01 0.81 0.21 0.00 0.25 0.00 0.00 55.06 56.34 3kpo s HIS 84 Cb -0.09 0.47 1.17 0.00 -1.18 0.00 0.00 32.58 32.95 3kpo s HIS 84 CO 0.02 -0.69 1.78 -0.24 -0.65 0.00 0.00 174.74 174.96 3kpo h VAL 85 N 2.61 0.51 0.00 0.89 3.04 -1.96 -0.69 116.25 120.65 3kpo h VAL 85 Ca -0.29 -0.11 0.00 0.00 -1.01 0.00 0.00 66.70 65.28 3kpo h VAL 85 Cb 1.20 0.15 0.00 0.00 -2.01 0.00 0.00 31.29 30.63 3kpo h VAL 85 CO 0.38 0.06 0.00 0.71 -1.01 0.00 0.00 177.57 177.71 3kpo h THR 86 N 0.33 0.00 -3.37 3.17 1.35 -1.91 -3.43 112.91 109.05 3kpo h THR 86 Ca 0.59 -0.28 -0.63 0.00 -0.55 0.00 0.00 66.41 65.53 3kpo h THR 86 Cb 1.61 1.14 -0.19 0.00 -1.73 0.00 0.00 68.15 68.97 3kpo h THR 86 CO -0.25 0.00 -0.61 -0.76 -0.25 0.00 0.00 175.52 173.65 3kpo s LEU 87 N -5.45 3.55 0.28 3.87 1.43 -0.27 -4.99 118.68 117.10 3kpo s LEU 87 Ca 0.01 -0.05 0.08 0.00 -1.03 0.00 0.00 54.13 53.14 3kpo s LEU 87 Cb 0.09 -1.90 0.41 0.00 0.03 0.00 0.00 46.19 44.83 3kpo s LEU 87 CO 0.43 0.13 1.65 0.77 0.23 0.00 0.00 176.35 179.56 3kpo h SER 88 N 7.04 0.13 -3.92 2.29 4.64 -1.84 -3.43 113.55 118.46 3kpo h SER 88 Ca -0.35 -0.07 -0.50 0.00 -0.47 0.00 0.00 61.79 60.40 3kpo h SER 88 Cb 1.18 -0.04 -0.19 0.00 -0.31 0.00 0.00 62.40 63.04 3kpo h SER 88 CO 0.65 0.64 -0.79 -1.10 -0.87 0.00 0.00 176.83 175.36 3kpo s GLN 89 N -3.87 1.13 0.27 4.77 -0.21 -1.26 -5.13 119.66 115.36 3kpo s GLN 89 Ca -0.03 -1.26 -0.30 0.00 0.02 0.00 0.00 55.36 53.79 3kpo s GLN 89 Cb 0.13 -1.20 -0.13 0.00 1.00 0.00 0.00 33.01 32.80 3kpo s GLN 89 CO 0.77 0.25 1.27 -2.30 -2.12 0.00 0.00 175.29 173.16 3kpo n PRO 90 N 0.65 1.83 -3.74 2.91 -0.02 -1.26 -4.90 135.00 130.47 3kpo n PRO 90 Ca -0.16 0.65 -0.36 0.00 -2.02 0.00 0.00 63.50 61.61 3kpo n PRO 90 Cb 0.56 -2.21 -0.09 0.00 -0.02 0.00 0.00 33.50 31.74 3kpo n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kpo s LYS 91 N -1.02 4.09 -0.14 -0.52 2.47 0.98 -4.90 119.74 120.70 3kpo s LYS 91 Ca 0.63 -0.27 -0.06 0.00 -1.56 0.00 0.00 55.97 54.72 3kpo s LYS 91 Cb -0.66 -3.44 -0.04 0.00 -1.46 0.00 0.00 37.83 32.23 3kpo s LYS 91 CO 0.55 0.18 0.06 0.42 0.16 0.00 0.00 175.35 176.73 3kpo s ILE 92 N 0.70 4.84 -0.10 5.43 1.01 -1.26 -0.82 121.20 131.00 3kpo s ILE 92 Ca 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 60.65 60.68 3kpo s ILE 92 Cb -0.12 -3.13 0.03 0.00 0.01 0.00 0.00 42.46 39.24 3kpo s ILE 92 CO 0.01 0.53 -0.05 -0.69 0.00 0.00 0.00 174.94 174.74 3kpo s VAL 93 N -0.25 0.82 0.36 2.92 1.01 -0.63 -5.01 120.40 119.62 3kpo s VAL 93 Ca 0.08 -0.16 -0.25 0.00 0.00 0.00 0.00 61.98 61.65 3kpo s VAL 93 Cb -0.12 -0.88 -0.10 0.00 0.00 0.00 0.00 36.38 35.29 3kpo s VAL 93 CO 0.01 0.33 1.00 -0.54 0.00 0.00 0.00 175.10 175.90 3kpo s LYS 94 N 1.78 4.39 0.12 2.72 1.02 -1.26 -1.02 119.74 127.49 3kpo s LYS 94 Ca 0.05 1.41 -0.30 0.00 0.02 0.00 0.00 55.97 57.15 3kpo s LYS 94 Cb -0.12 -2.66 -0.07 0.00 -0.52 0.00 0.00 37.83 34.45 3kpo s LYS 94 CO -0.07 0.08 1.21 -0.46 -0.92 0.00 0.00 175.35 175.19 3kpo s TRP 95 N -1.66 3.42 -0.15 3.18 -0.00 0.29 -4.82 118.94 119.21 3kpo s TRP 95 Ca 0.54 1.33 -0.03 0.00 -0.00 0.00 0.00 56.10 57.94 3kpo s TRP 95 Cb -0.20 -3.44 0.05 0.00 -0.00 0.00 0.00 33.47 29.88 3kpo s TRP 95 CO 0.25 -1.33 0.04 0.34 -0.00 0.00 0.00 176.95 176.25 3kpo s ASP 96 N 0.64 2.35 0.59 5.86 -1.08 -1.26 -4.71 116.67 119.05 3kpo s ASP 96 Ca 0.57 -0.53 0.35 0.00 -0.52 0.00 0.00 52.55 52.41 3kpo s ASP 96 Cb -0.31 -0.46 1.91 0.00 -1.46 0.00 0.00 42.92 42.59 3kpo s ASP 96 CO 0.32 -0.28 2.07 0.08 0.52 0.00 0.00 175.17 177.89 3kpo h ARG 97 N 8.31 0.00 -0.38 4.34 0.11 -1.95 0.66 114.38 125.48 3kpo h ARG 97 Ca -0.17 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.91 3kpo h ARG 97 Cb 1.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.21 3kpo h ARG 97 CO 0.30 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.12 3kpo n ASP 98 N -2.83 2.67 0.00 0.08 8.00 -1.26 -4.80 116.55 118.42 3kpo n ASP 98 Ca -0.02 -1.91 0.00 0.00 0.71 0.00 0.00 54.79 53.56 3kpo n ASP 98 Cb 0.16 -0.25 0.00 0.00 -0.02 0.00 0.00 41.12 41.02 3kpo n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04