#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfd n LEU 10 N 0.00 0.00 -3.15 0.00 7.94 -0.74 -4.99 117.00 116.06 3kfd n LEU 10 Ca 0.00 0.00 0.05 0.00 -1.11 0.00 0.00 56.01 54.95 3kfd n LEU 10 Cb 0.00 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 43.94 3kfd n LEU 10 CO 0.00 -0.18 0.59 -1.58 -1.11 0.00 0.00 177.39 175.11 3kfd s GLN 11 N -0.22 0.16 0.47 1.96 0.74 -1.26 -4.36 119.66 117.16 3kfd s GLN 11 Ca 0.00 0.25 0.06 0.00 0.05 0.00 0.00 55.36 55.71 3kfd s GLN 11 Cb 0.00 0.13 -0.01 0.00 1.10 0.00 0.00 33.01 34.23 3kfd s GLN 11 CO 0.00 -0.21 0.23 0.00 -0.55 0.00 0.00 175.29 174.76 3kfd s PHE 13 N -2.70 3.32 0.12 0.00 2.19 -1.26 -1.96 117.98 117.68 3kfd s PHE 13 Ca 0.32 0.49 0.05 0.00 0.33 0.00 0.00 56.93 58.12 3kfd s PHE 13 Cb 0.01 -2.50 -0.04 0.00 -1.31 0.00 0.00 43.02 39.18 3kfd s PHE 13 CO 0.19 -0.07 0.02 0.00 1.83 0.00 0.00 175.22 177.19 3kfd n HIS 15 N 0.28 0.00 1.33 0.00 -0.00 -1.11 -4.11 115.22 111.61 3kfd n HIS 15 Ca -0.10 0.00 0.14 0.00 0.46 0.00 0.00 57.72 58.22 3kfd n HIS 15 Cb 0.53 -0.97 0.55 0.00 -0.12 0.00 0.00 29.99 29.98 3kfd n HIS 15 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 3kfd n LEU 16 N -3.67 0.52 -3.07 0.27 4.77 -1.26 -4.46 117.00 110.10 3kfd n LEU 16 Ca -0.48 0.00 -0.29 0.00 -0.03 0.00 0.00 56.01 55.21 3kfd n LEU 16 Cb 0.93 -0.20 -0.04 0.00 -2.33 0.00 0.00 43.42 41.78 3kfd n LEU 16 CO 0.15 0.10 2.78 0.00 -1.33 0.00 0.00 177.39 179.09 3kfd n THR 18 N 3.61 0.00 -0.57 0.00 -1.04 -1.26 -1.63 114.28 113.39 3kfd n THR 18 Ca 0.61 1.04 -0.04 0.00 -2.04 0.00 0.00 64.05 63.62 3kfd n THR 18 Cb 0.28 -1.62 -0.05 0.00 -1.82 0.00 0.00 70.33 67.12 3kfd n THR 18 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 3kfd n LYS 19 N -1.07 1.14 -2.35 -2.82 4.01 -1.26 -3.36 118.16 112.45 3kfd n LYS 19 Ca 0.00 -0.32 -0.00 0.00 -0.51 0.00 0.00 58.31 57.48 3kfd n LYS 19 Cb 0.00 -1.41 0.05 0.00 -0.51 0.00 0.00 35.03 33.16 3kfd n LYS 19 CO 0.00 0.00 0.00 -0.25 -1.11 0.00 0.00 177.40 176.04 3kfd n ASP 20 N 1.98 0.60 -3.00 4.39 9.92 -0.65 -4.99 116.55 124.81 3kfd n ASP 20 Ca 0.14 -2.05 -0.14 0.00 -0.53 0.00 0.00 54.79 52.21 3kfd n ASP 20 Cb 0.54 -0.13 -0.02 0.00 -0.64 0.00 0.00 41.12 40.87 3kfd n ASP 20 CO 0.00 0.00 0.00 -0.46 0.13 0.00 0.00 177.20 176.87 3kfd n ASN 21 N -0.50 -2.12 -3.86 -2.24 6.94 -1.21 -2.18 115.26 110.09 3kfd n ASN 21 Ca -0.01 -0.01 -0.24 0.00 -0.02 0.00 0.00 54.58 54.29 3kfd n ASN 21 Cb 0.88 -1.86 0.00 0.00 -2.36 0.00 0.00 39.78 36.44 3kfd n ASN 21 CO 0.00 0.00 0.00 0.49 -1.03 0.00 0.00 177.26 176.72 3kfd n PHE 22 N -3.18 -1.78 -4.12 -2.53 3.01 -0.91 -4.95 117.46 103.00 3kfd n PHE 22 Ca -0.01 0.79 -0.15 0.00 1.01 0.00 0.00 57.45 59.10 3kfd n PHE 22 Cb 0.52 -3.99 -0.05 0.00 -0.01 0.00 0.00 39.48 35.95 3kfd n PHE 22 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 3kfd n THR 23 N -4.36 0.00 -3.59 4.37 -2.24 -0.93 -1.89 114.28 105.64 3kfd n THR 23 Ca -0.28 -1.83 -0.05 0.00 -2.27 0.00 0.00 64.05 59.62 3kfd n THR 23 Cb 0.67 1.00 -0.02 0.00 -2.10 0.00 0.00 70.33 69.88 3kfd n THR 23 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kfd s VAL 25 N -2.26 1.64 0.00 0.00 -7.23 -1.26 0.18 120.40 111.47 3kfd s VAL 25 Ca 0.08 -0.76 0.00 0.00 -1.81 0.00 0.00 61.98 59.49 3kfd s VAL 25 Cb -0.01 -1.57 0.00 0.00 0.56 0.00 0.00 36.38 35.36 3kfd s VAL 25 CO -0.05 0.39 0.00 0.35 -0.31 0.00 0.00 175.10 175.49 3kfd n THR 26 N 4.74 0.00 -1.07 5.32 -2.24 -1.26 -4.86 114.28 114.90 3kfd n THR 26 Ca -0.17 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.61 3kfd n THR 26 Cb 0.49 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.72 3kfd n THR 26 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3kfd n ASP 27 N 0.00 0.00 0.00 3.42 5.75 -1.26 -1.79 116.55 122.66 3kfd n ASP 27 Ca 0.00 -1.00 0.00 0.00 -0.01 0.00 0.00 54.79 53.78 3kfd n ASP 27 Cb 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 3kfd n ASP 27 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3kfd n GLY 28 N 0.00 0.23 3.57 6.12 0.00 -1.19 -4.55 105.19 109.36 3kfd n GLY 28 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 3kfd n GLY 28 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kfd s LEU 29 N 0.00 0.52 -0.26 0.99 1.43 -1.19 -4.91 118.68 115.26 3kfd s LEU 29 Ca 0.00 -1.14 -0.09 0.00 -1.03 0.00 0.00 54.13 51.87 3kfd s LEU 29 Cb 0.00 1.76 -0.04 0.00 0.03 0.00 0.00 46.19 47.94 3kfd s LEU 29 CO 0.00 -1.24 0.12 0.00 0.23 0.00 0.00 176.35 175.46 3kfd s PHE 31 N 1.63 3.69 -0.15 0.00 5.36 -0.53 -2.67 117.98 125.32 3kfd s PHE 31 Ca 0.07 1.03 -0.13 0.00 -0.96 0.00 0.00 56.93 56.94 3kfd s PHE 31 Cb -0.15 -2.33 0.04 0.00 -0.34 0.00 0.00 43.02 40.24 3kfd s PHE 31 CO 0.06 0.56 0.39 0.14 -1.46 0.00 0.00 175.22 174.92 3kfd s VAL 32 N -1.23 -0.00 0.28 3.12 -7.23 -0.49 -1.88 120.40 112.97 3kfd s VAL 32 Ca 0.29 0.02 0.02 0.00 -1.81 0.00 0.00 61.98 60.50 3kfd s VAL 32 Cb -0.16 -0.56 -0.01 0.00 0.56 0.00 0.00 36.38 36.21 3kfd s VAL 32 CO 0.17 0.01 0.07 -1.54 -0.31 0.00 0.00 175.10 173.49 3kfd n SER 33 N 3.10 1.64 -3.30 4.85 3.41 -0.95 -1.02 113.62 121.34 3kfd n SER 33 Ca -0.15 -2.42 -0.13 0.00 -0.26 0.00 0.00 58.87 55.91 3kfd n SER 33 Cb 0.57 0.55 -0.03 0.00 -0.26 0.00 0.00 64.21 65.03 3kfd n SER 33 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 3kfd s VAL 34 N -2.44 0.00 0.00 -3.33 -7.23 -1.11 -4.02 120.40 102.27 3kfd s VAL 34 Ca 0.10 -1.49 0.00 0.00 -1.81 0.00 0.00 61.98 58.77 3kfd s VAL 34 Cb 0.00 -2.62 0.00 0.00 0.56 0.00 0.00 36.38 34.32 3kfd s VAL 34 CO 0.07 0.00 0.00 0.41 -0.31 0.00 0.00 175.10 175.27 3kfd n THR 35 N -0.53 0.00 -0.64 5.32 -1.04 -1.10 -3.95 114.28 112.34 3kfd n THR 35 Ca -0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.00 3kfd n THR 35 Cb 0.61 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.12 3kfd n THR 35 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 3kfd n ASP 39 N 0.00 -0.86 -3.43 8.00 -0.08 -1.26 -3.02 116.55 115.90 3kfd n ASP 39 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 3kfd n ASP 39 Cb 0.00 -0.43 0.00 0.00 2.34 0.00 0.00 41.12 43.03 3kfd n ASP 39 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3kfd n LYS 40 N 0.11 2.07 -3.65 -0.67 5.02 -1.26 -5.10 118.16 114.69 3kfd n LYS 40 Ca 0.00 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.23 3kfd n LYS 40 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 34.94 3kfd n LYS 40 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kfd s VAL 41 N 0.00 -0.28 0.21 -0.18 1.01 -1.26 -5.17 120.40 114.72 3kfd s VAL 41 Ca 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 61.98 61.95 3kfd s VAL 41 Cb 0.00 -0.96 -0.03 0.00 0.00 0.00 0.00 36.38 35.39 3kfd s VAL 41 CO 0.00 0.00 0.21 0.27 0.00 0.00 0.00 175.10 175.59 3kfd s ILE 42 N 1.98 0.01 0.16 2.22 -4.36 -1.26 -5.04 121.20 114.91 3kfd s ILE 42 Ca -0.09 -1.84 -0.24 0.00 -0.26 0.00 0.00 60.65 58.22 3kfd s ILE 42 Cb -0.07 -2.40 0.06 0.00 1.25 0.00 0.00 42.46 41.30 3kfd s ILE 42 CO -0.19 -0.02 0.74 -1.38 0.24 0.00 0.00 174.94 174.33 3kfd s HIS 43 N -4.12 -0.35 -0.01 1.37 -3.43 -1.26 -2.70 115.29 104.78 3kfd s HIS 43 Ca 0.34 0.08 0.03 0.00 -0.80 0.00 0.00 55.06 54.71 3kfd s HIS 43 Cb 0.05 0.60 -0.01 0.00 -1.43 0.00 0.00 32.58 31.80 3kfd s HIS 43 CO 0.11 -0.88 -0.10 1.21 -2.00 0.00 0.00 174.74 173.07 3kfd s ASN 44 N -2.77 1.23 0.15 7.38 2.47 -1.26 -4.97 114.94 117.19 3kfd s ASN 44 Ca 0.06 -0.19 0.11 0.00 0.42 0.00 0.00 52.86 53.26 3kfd s ASN 44 Cb -0.02 -0.18 -0.04 0.00 -1.45 0.00 0.00 41.25 39.55 3kfd s ASN 44 CO -0.05 0.12 -0.25 -0.44 -3.72 0.00 0.00 177.10 172.75 3kfd s SER 45 N -0.15 3.40 0.12 -4.21 0.01 -1.26 -2.24 113.70 109.38 3kfd s SER 45 Ca 0.02 -0.78 -0.25 0.00 1.31 0.00 0.00 55.95 56.25 3kfd s SER 45 Cb -0.05 -0.25 0.08 0.00 0.21 0.00 0.00 66.02 66.00 3kfd s SER 45 CO -0.00 0.16 1.07 0.00 0.41 0.00 0.00 173.24 174.87 3kfd s MET 46 N -2.31 1.05 0.17 12.44 0.23 -0.79 -2.75 119.30 127.33 3kfd s MET 46 Ca 0.17 -0.62 0.03 0.00 -1.03 0.00 0.00 55.69 54.23 3kfd s MET 46 Cb -0.09 0.33 -0.03 0.00 -1.53 0.00 0.00 34.83 33.50 3kfd s MET 46 CO 0.08 -0.48 0.30 0.00 -2.03 0.00 0.00 175.02 172.89 3kfd s ILE 48 N -1.79 -0.19 0.83 0.00 1.01 -1.16 -4.90 121.20 115.01 3kfd s ILE 48 Ca 0.35 -0.13 -0.13 0.00 0.00 0.00 0.00 60.65 60.73 3kfd s ILE 48 Cb -0.11 -0.61 0.08 0.00 0.01 0.00 0.00 42.46 41.83 3kfd s ILE 48 CO 0.29 -0.24 1.03 0.00 0.00 0.00 0.00 174.94 176.02 3kfd n ALA 49 N 5.30 -0.60 0.72 9.38 0.00 -1.26 -3.17 120.51 130.87 3kfd n ALA 49 Ca -0.06 -0.39 0.11 0.00 0.00 0.00 0.00 53.44 53.10 3kfd n ALA 49 Cb 0.49 -2.15 0.47 0.00 0.00 0.00 0.00 19.45 18.27 3kfd n ALA 49 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3kfd n GLU 50 N -2.99 0.05 0.08 0.00 2.13 -1.26 -2.02 120.64 116.63 3kfd n GLU 50 Ca 0.12 0.16 -0.05 0.00 0.66 0.00 0.00 57.16 58.05 3kfd n GLU 50 Cb 0.51 -1.58 -0.07 0.00 0.27 0.00 0.00 31.44 30.57 3kfd n GLU 50 CO 0.00 0.00 0.00 0.97 -0.41 0.00 0.00 177.13 177.69 3kfd h ILE 51 N 0.00 1.58 0.00 6.31 6.09 -1.96 -3.23 117.51 126.29 3kfd h ILE 51 Ca 0.00 -3.15 0.00 0.00 -1.37 0.00 0.00 64.86 60.34 3kfd h ILE 51 Cb 0.43 2.73 0.00 0.00 0.47 0.00 0.00 36.82 40.45 3kfd h ILE 51 CO 0.00 0.88 0.00 0.44 -3.07 0.00 0.00 178.15 176.40 3kfd h ASP 52 N 0.00 0.00 -0.45 2.19 3.32 -1.76 -3.40 116.42 116.31 3kfd h ASP 52 Ca -0.01 0.00 -0.40 0.00 0.02 0.00 0.00 57.03 56.64 3kfd h ASP 52 Cb 1.66 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 41.17 3kfd h ASP 52 CO 0.12 0.00 1.31 0.18 -1.72 0.00 0.00 179.24 179.13 3kfd n LEU 53 N -2.64 3.38 -4.24 1.55 4.77 -1.18 -4.89 117.00 113.75 3kfd n LEU 53 Ca 0.05 -3.23 -0.33 0.00 -0.03 0.00 0.00 56.01 52.46 3kfd n LEU 53 Cb 0.46 -1.68 -0.16 0.00 -2.33 0.00 0.00 43.42 39.71 3kfd n LEU 53 CO 0.31 -1.48 -0.51 -0.63 -1.33 0.00 0.00 177.39 173.75 3kfd s ILE 54 N 9.79 2.40 0.48 -0.08 -1.09 -1.26 -2.61 121.20 128.83 3kfd s ILE 54 Ca 0.66 -0.87 -0.12 0.00 -2.23 0.00 0.00 60.65 58.09 3kfd s ILE 54 Cb 0.01 -1.98 -0.06 0.00 -1.58 0.00 0.00 42.46 38.85 3kfd s ILE 54 CO 0.13 0.53 0.87 -2.16 -1.23 0.00 0.00 174.94 173.09 3kfd s PRO 55 N 0.68 3.77 0.08 2.79 0.04 -1.26 -2.28 135.00 138.82 3kfd s PRO 55 Ca -0.09 0.61 -0.30 0.00 0.04 0.00 0.00 61.00 61.27 3kfd s PRO 55 Cb -0.16 -2.27 -0.18 0.00 0.04 0.00 0.00 34.50 31.94 3kfd s PRO 55 CO 0.02 -0.21 1.66 -0.09 0.04 0.00 0.00 177.00 178.42 3kfd h ARG 56 N 0.78 -0.61 -0.76 4.56 1.12 -1.91 0.48 114.38 118.04 3kfd h ARG 56 Ca -0.47 0.04 0.22 0.00 -1.11 0.00 0.00 59.98 58.67 3kfd h ARG 56 Cb 1.19 0.14 -0.03 0.00 -0.01 0.00 0.00 29.97 31.26 3kfd h ARG 56 CO 0.63 -0.41 0.65 -0.44 -3.11 0.00 0.00 179.97 177.28 3kfd h ASP 57 N -0.64 0.00 -0.80 -3.80 5.19 -1.99 -3.30 116.42 111.08 3kfd h ASP 57 Ca -0.06 0.00 -0.10 0.00 -0.62 0.00 0.00 57.03 56.25 3kfd h ASP 57 Cb 0.49 0.00 -0.16 0.00 0.18 0.00 0.00 39.33 39.84 3kfd h ASP 57 CO 0.10 0.00 -0.40 -0.60 -3.12 0.00 0.00 179.24 175.22 3kfd s ARG 58 N -4.78 0.84 0.13 3.56 3.52 -0.88 -5.14 118.95 116.21 3kfd s ARG 58 Ca -0.04 -0.78 -0.33 0.00 -0.13 0.00 0.00 55.73 54.45 3kfd s ARG 58 Cb 0.19 -0.02 -0.13 0.00 -1.56 0.00 0.00 34.95 33.42 3kfd s ARG 58 CO 0.66 -1.05 1.67 -0.35 -0.81 0.00 0.00 175.30 175.42 3kfd n PRO 59 N 3.03 2.34 0.28 5.12 -0.04 0.16 -4.00 135.00 141.90 3kfd n PRO 59 Ca 0.16 0.85 0.14 0.00 -0.04 0.00 0.00 63.50 64.60 3kfd n PRO 59 Cb 0.58 -2.65 0.84 0.00 -0.04 0.00 0.00 33.50 32.23 3kfd n PRO 59 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 3kfd h PHE 60 N 6.81 0.00 0.00 0.54 -5.15 -1.70 -1.46 116.94 115.98 3kfd h PHE 60 Ca -0.45 0.00 -0.02 0.00 -0.20 0.00 0.00 57.97 57.30 3kfd h PHE 60 Cb 1.24 0.00 -0.00 0.00 0.22 0.00 0.00 35.95 37.41 3kfd h PHE 60 CO 0.68 0.04 -0.08 -0.39 -2.00 0.00 0.00 178.31 176.56 3kfd h VAL 61 N 0.00 0.26 -0.00 0.88 -1.51 -1.89 -3.12 116.25 110.87 3kfd h VAL 61 Ca -0.00 -0.61 0.00 0.00 -1.23 0.00 0.00 66.70 64.86 3kfd h VAL 61 Cb 0.11 1.48 0.00 0.00 -2.13 0.00 0.00 31.29 30.75 3kfd h VAL 61 CO 0.01 0.08 -0.65 0.00 -1.23 0.00 0.00 177.57 175.78 3kfd s ALA 63 N -2.30 0.08 0.00 0.00 0.00 -1.12 -4.79 121.76 113.64 3kfd s ALA 63 Ca 0.05 -1.00 0.00 0.00 0.00 0.00 0.00 51.96 51.02 3kfd s ALA 63 Cb 0.11 -1.74 0.00 0.00 0.00 0.00 0.00 23.12 21.49 3kfd s ALA 63 CO 0.56 -1.90 0.00 2.41 0.00 0.00 0.00 175.76 176.83 3kfd n THR 72 N 4.73 0.00 -4.19 0.00 -1.04 -1.17 -5.01 114.28 107.60 3kfd n THR 72 Ca 0.04 0.00 -0.27 0.00 -2.04 0.00 0.00 64.05 61.77 3kfd n THR 72 Cb 0.43 -0.94 -0.05 0.00 -1.82 0.00 0.00 70.33 67.95 3kfd n THR 72 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 3kfd s THR 73 N 0.00 1.79 -0.22 12.58 2.01 -1.25 -4.88 115.64 125.67 3kfd s THR 73 Ca 0.00 -1.69 -0.11 0.00 0.31 0.00 0.00 61.69 60.20 3kfd s THR 73 Cb 0.00 -2.49 0.08 0.00 0.01 0.00 0.00 72.50 70.10 3kfd s THR 73 CO 0.00 0.00 0.52 0.28 -0.69 0.00 0.00 174.62 174.73 3kfd s THR 74 N -2.73 -0.19 0.05 -0.82 -1.32 -1.26 -2.74 115.64 106.64 3kfd s THR 74 Ca 0.30 0.07 0.04 0.00 -1.21 0.00 0.00 61.69 60.89 3kfd s THR 74 Cb 0.01 -0.77 -0.02 0.00 -1.51 0.00 0.00 72.50 70.21 3kfd s THR 74 CO 0.17 0.03 -0.13 -0.31 -2.21 0.00 0.00 174.62 172.17 3kfd s TYR 75 N 1.77 1.11 -0.40 9.09 1.51 -0.19 -4.97 117.35 125.26 3kfd s TYR 75 Ca -0.08 -0.39 0.11 0.00 -1.01 0.00 0.00 57.07 55.70 3kfd s TYR 75 Cb -0.08 -0.65 0.41 0.00 -0.11 0.00 0.00 41.96 41.53 3kfd s TYR 75 CO -0.15 0.02 0.95 0.00 -1.11 0.00 0.00 175.55 175.25 3kfd n ASN 78 N 1.30 4.20 0.00 0.00 5.15 -1.26 -2.09 115.26 122.57 3kfd n ASN 78 Ca 0.08 -3.55 0.00 0.00 -0.60 0.00 0.00 54.58 50.51 3kfd n ASN 78 Cb 0.50 -0.65 0.00 0.00 -0.53 0.00 0.00 39.78 39.09 3kfd n ASN 78 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3kfd n GLN 79 N 0.42 0.00 -5.24 1.20 6.02 -1.26 -5.11 117.38 113.41 3kfd n GLN 79 Ca 0.31 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 56.98 3kfd n GLN 79 Cb 0.40 0.00 -0.17 0.00 1.02 0.00 0.00 30.24 31.49 3kfd n GLN 79 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 3kfd s ASP 80 N 1.62 3.11 -1.57 1.08 1.11 -1.26 -4.38 116.67 116.37 3kfd s ASP 80 Ca 0.00 -0.52 -0.03 0.00 0.18 0.00 0.00 52.55 52.19 3kfd s ASP 80 Cb 0.00 -1.00 0.03 0.00 1.07 0.00 0.00 42.92 43.02 3kfd s ASP 80 CO 0.00 0.22 0.11 1.41 1.18 0.00 0.00 175.17 178.09 3kfd n HIS 81 N 3.09 -1.29 -2.56 4.23 8.25 -1.04 -4.85 115.22 121.04 3kfd n HIS 81 Ca -0.18 0.63 -0.37 0.00 -0.26 0.00 0.00 57.72 57.55 3kfd n HIS 81 Cb 0.52 -2.80 0.01 0.00 1.12 0.00 0.00 29.99 28.84 3kfd n HIS 81 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kfd s ASN 83 N -1.92 5.10 0.75 0.00 -0.87 -1.26 -4.73 114.94 112.00 3kfd s ASN 83 Ca 0.44 -1.31 0.00 0.00 -1.57 0.00 0.00 52.86 50.42 3kfd s ASN 83 Cb 0.27 -1.79 0.00 0.00 -0.02 0.00 0.00 41.25 39.71 3kfd s ASN 83 CO -0.19 -0.32 0.00 0.29 -2.57 0.00 0.00 177.10 174.31 3kfd n LYS 84 N 4.69 -0.97 0.00 -0.60 5.02 -1.26 -5.12 118.16 119.92 3kfd n LYS 84 Ca -0.12 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.17 3kfd n LYS 84 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.45 3kfd n LYS 84 CO 0.00 0.00 0.00 0.44 -0.52 0.00 0.00 177.40 177.32