#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfd s VAL 22 N 0.00 0.01 -0.20 0.00 1.01 -1.26 -5.15 120.40 114.81 3kfd s VAL 22 Ca 0.00 -0.11 -0.08 0.00 0.00 0.00 0.00 61.98 61.79 3kfd s VAL 22 Cb 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 36.38 36.12 3kfd s VAL 22 CO 0.00 -0.06 0.08 -1.59 0.00 0.00 0.00 175.10 173.53 3kfd s LYS 23 N -0.15 3.95 0.05 2.72 0.00 -1.26 -5.10 119.74 119.95 3kfd s LYS 23 Ca -0.02 -0.35 0.07 0.00 0.00 0.00 0.00 55.97 55.67 3kfd s LYS 23 Cb -0.02 -3.29 -0.03 0.00 0.00 0.00 0.00 37.83 34.49 3kfd s LYS 23 CO 0.00 0.17 -0.18 -0.06 0.00 0.00 0.00 175.35 175.28 3kfd s PHE 24 N 0.67 2.54 1.24 1.78 2.99 -1.26 -4.93 117.98 121.01 3kfd s PHE 24 Ca 0.04 -0.27 -0.15 0.00 0.00 0.00 0.00 56.93 56.56 3kfd s PHE 24 Cb -0.13 -1.44 0.30 0.00 0.00 0.00 0.00 43.02 41.75 3kfd s PHE 24 CO 0.02 0.26 0.90 -0.35 -0.00 0.00 0.00 175.22 176.05 3kfd n PRO 25 N 1.47 -2.96 -4.51 0.24 -0.04 -1.26 -4.92 135.00 123.01 3kfd n PRO 25 Ca -0.16 -0.85 -0.24 0.00 -0.04 0.00 0.00 63.50 62.21 3kfd n PRO 25 Cb 0.52 -2.07 -0.11 0.00 -0.04 0.00 0.00 33.50 31.80 3kfd n PRO 25 CO 0.00 0.00 0.00 1.14 -0.04 0.00 0.00 175.50 176.60 3kfd s GLN 26 N -4.40 1.75 0.11 0.54 -2.07 -1.26 -4.93 119.66 109.40 3kfd s GLN 26 Ca 0.67 -1.95 -0.27 0.00 -1.82 0.00 0.00 55.36 52.00 3kfd s GLN 26 Cb -0.23 -1.34 -0.06 0.00 -1.09 0.00 0.00 33.01 30.29 3kfd s GLN 26 CO 0.64 -0.03 0.85 -0.51 -1.32 0.00 0.00 175.29 174.93 3kfd s LEU 27 N -3.57 4.52 0.02 2.60 1.43 -1.26 -2.47 118.68 119.94 3kfd s LEU 27 Ca 0.33 1.66 -0.04 0.00 -1.03 0.00 0.00 54.13 55.05 3kfd s LEU 27 Cb 0.07 -3.41 -0.01 0.00 0.03 0.00 0.00 46.19 42.87 3kfd s LEU 27 CO 0.16 0.04 0.07 0.00 0.23 0.00 0.00 176.35 176.85 3kfd s LYS 29 N -1.83 4.33 -0.43 0.00 -0.14 -1.26 -0.41 119.74 120.00 3kfd s LYS 29 Ca -0.12 2.16 0.06 0.00 -1.36 0.00 0.00 55.97 56.72 3kfd s LYS 29 Cb -0.06 -3.16 0.22 0.00 -1.68 0.00 0.00 37.83 33.14 3kfd s LYS 29 CO -0.01 -0.35 0.47 0.34 -0.76 0.00 0.00 175.35 175.04 3kfd n PHE 30 N 2.68 -0.10 0.42 3.18 -0.00 -0.94 -2.93 117.46 119.77 3kfd n PHE 30 Ca 0.07 -3.55 0.05 0.00 -0.00 0.00 0.00 57.45 54.02 3kfd n PHE 30 Cb 0.42 -0.16 0.00 0.00 -0.00 0.00 0.00 39.48 39.74 3kfd n PHE 30 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kfd n ASP 32 N -0.15 -1.52 -4.63 0.00 8.00 -0.63 -4.54 116.55 113.07 3kfd n ASP 32 Ca 0.04 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.11 3kfd n ASP 32 Cb 0.21 0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.28 3kfd n ASP 32 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3kfd s VAL 33 N 0.00 4.06 0.19 2.53 1.01 -1.26 -2.27 120.40 124.65 3kfd s VAL 33 Ca 0.00 1.19 0.03 0.00 0.00 0.00 0.00 61.98 63.21 3kfd s VAL 33 Cb 0.00 -4.09 -0.05 0.00 0.00 0.00 0.00 36.38 32.24 3kfd s VAL 33 CO 0.00 -0.47 -0.03 -0.13 0.00 0.00 0.00 175.10 174.47 3kfd s ARG 34 N 4.29 1.18 0.77 2.72 1.81 -0.59 -4.93 118.95 124.20 3kfd s ARG 34 Ca 0.59 -1.56 -0.13 0.00 -1.72 0.00 0.00 55.73 52.91 3kfd s ARG 34 Cb -0.18 -0.52 0.06 0.00 -0.45 0.00 0.00 34.95 33.86 3kfd s ARG 34 CO 0.25 -0.05 1.14 -0.06 -0.68 0.00 0.00 175.30 175.89 3kfd s PHE 35 N -3.46 2.21 0.17 -0.53 0.08 -1.26 0.25 117.98 115.45 3kfd s PHE 35 Ca 0.23 1.63 -0.19 0.00 0.12 0.00 0.00 56.93 58.72 3kfd s PHE 35 Cb 0.05 -3.26 0.04 0.00 -0.57 0.00 0.00 43.02 39.28 3kfd s PHE 35 CO 0.05 -2.24 0.53 0.45 -0.10 0.00 0.00 175.22 173.91 3kfd s SER 36 N -2.67 -0.37 0.00 1.36 0.15 -0.53 -4.61 113.70 107.03 3kfd s SER 36 Ca 0.67 -0.27 0.00 0.00 0.70 0.00 0.00 55.95 57.06 3kfd s SER 36 Cb -0.22 0.57 0.00 0.00 -1.71 0.00 0.00 66.02 64.65 3kfd s SER 36 CO 0.50 -0.98 0.02 0.35 1.20 0.00 0.00 173.24 174.33 3kfd n THR 37 N -0.33 0.00 -1.43 6.45 -2.24 -1.26 -4.26 114.28 111.21 3kfd n THR 37 Ca -0.14 -0.07 -0.49 0.00 -2.27 0.00 0.00 64.05 61.08 3kfd n THR 37 Cb 0.64 1.30 -0.08 0.00 -2.10 0.00 0.00 70.33 70.08 3kfd n THR 37 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kfd s ASP 39 N 7.88 0.07 -1.61 0.00 -1.08 -1.26 -4.87 116.67 115.81 3kfd s ASP 39 Ca 1.13 -0.15 -0.06 0.00 -0.52 0.00 0.00 52.55 52.95 3kfd s ASP 39 Cb -0.93 0.06 0.06 0.00 -1.46 0.00 0.00 42.92 40.65 3kfd s ASP 39 CO 0.49 -0.11 0.21 0.59 0.52 0.00 0.00 175.17 176.87 3kfd n ASN 40 N 2.53 0.01 -4.25 -0.34 5.03 -1.26 -4.94 115.26 112.05 3kfd n ASN 40 Ca -0.16 -1.23 -0.15 0.00 0.87 0.00 0.00 54.58 53.91 3kfd n ASN 40 Cb 0.58 -1.83 -0.10 0.00 -1.02 0.00 0.00 39.78 37.41 3kfd n ASN 40 CO 0.00 0.00 0.00 -1.10 -1.83 0.00 0.00 177.26 174.33 3kfd s GLN 41 N -7.24 1.04 0.03 3.52 -0.21 -1.26 -5.07 119.66 110.48 3kfd s GLN 41 Ca 0.21 -1.38 -0.31 0.00 0.02 0.00 0.00 55.36 53.91 3kfd s GLN 41 Cb -0.12 -0.71 -0.17 0.00 1.00 0.00 0.00 33.01 33.01 3kfd s GLN 41 CO 0.99 0.10 1.30 1.57 -2.12 0.00 0.00 175.29 177.14 3kfd h LYS 42 N 3.02 -1.00 -4.49 2.91 2.10 -1.97 -3.44 116.57 113.69 3kfd h LYS 42 Ca -0.37 0.07 -0.24 0.00 -2.00 0.00 0.00 60.65 58.10 3kfd h LYS 42 Cb 1.19 0.23 -0.19 0.00 -0.90 0.00 0.00 32.23 32.56 3kfd h LYS 42 CO 0.59 -0.65 -0.72 -1.54 -2.00 0.00 0.00 179.45 175.13 3kfd s SER 43 N -4.36 0.82 0.23 7.07 1.04 -1.26 -1.73 113.70 115.52 3kfd s SER 43 Ca -0.16 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.60 3kfd s SER 43 Cb 0.02 0.07 -0.04 0.00 0.10 0.00 0.00 66.02 66.17 3kfd s SER 43 CO 0.50 -0.29 0.19 0.00 0.98 0.00 0.00 173.24 174.62 3kfd s MET 45 N -3.98 3.66 0.60 0.00 -1.94 -1.26 -3.46 119.30 112.92 3kfd s MET 45 Ca 0.38 -0.49 0.29 0.00 -1.71 0.00 0.00 55.69 54.16 3kfd s MET 45 Cb 0.05 -3.15 1.53 0.00 2.01 0.00 0.00 34.83 35.28 3kfd s MET 45 CO 0.15 -0.01 1.95 0.66 -0.01 0.00 0.00 175.02 177.76 3kfd h SER 46 N 7.58 0.00 -5.41 3.03 4.64 -1.65 -3.45 113.55 118.29 3kfd h SER 46 Ca -0.36 0.00 -0.30 0.00 -0.47 0.00 0.00 61.79 60.65 3kfd h SER 46 Cb 1.18 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.11 3kfd h SER 46 CO 0.61 0.00 -0.45 -0.46 -0.87 0.00 0.00 176.83 175.66 3kfd n ASN 47 N -3.67 -0.35 -4.62 4.97 6.94 -1.26 -4.89 115.26 112.38 3kfd n ASN 47 Ca 0.06 -0.61 -0.35 0.00 -0.02 0.00 0.00 54.58 53.66 3kfd n ASN 47 Cb 0.56 -0.77 -0.10 0.00 -2.36 0.00 0.00 39.78 37.11 3kfd n ASN 47 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3kfd h SER 49 N 7.00 0.00 -3.65 0.00 4.64 -1.99 -3.41 113.55 116.13 3kfd h SER 49 Ca -0.37 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.39 3kfd h SER 49 Cb 1.17 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 63.19 3kfd h SER 49 CO 0.69 0.00 0.93 -0.63 -0.87 0.00 0.00 176.83 176.94 3kfd s ILE 50 N -4.82 4.18 -0.21 0.95 1.01 -1.26 -5.00 121.20 116.05 3kfd s ILE 50 Ca -0.05 1.17 -0.02 0.00 0.00 0.00 0.00 60.65 61.75 3kfd s ILE 50 Cb 0.17 -4.62 0.01 0.00 0.01 0.00 0.00 42.46 38.03 3kfd s ILE 50 CO 0.63 -1.06 -0.09 -0.89 0.00 0.00 0.00 174.94 173.53 3kfd s THR 51 N 4.51 2.88 0.25 2.92 2.01 -1.26 -2.21 115.64 124.74 3kfd s THR 51 Ca 0.47 -0.72 0.12 0.00 0.31 0.00 0.00 61.69 61.87 3kfd s THR 51 Cb -0.07 -2.31 -0.05 0.00 0.01 0.00 0.00 72.50 70.08 3kfd s THR 51 CO 0.31 0.42 -0.21 -0.94 -0.69 0.00 0.00 174.62 173.52 3kfd s SER 52 N 1.40 3.57 -0.41 3.53 1.04 0.45 -4.92 113.70 118.36 3kfd s SER 52 Ca 0.05 -0.96 -0.22 0.00 0.48 0.00 0.00 55.95 55.30 3kfd s SER 52 Cb -0.14 -0.31 0.02 0.00 0.10 0.00 0.00 66.02 65.69 3kfd s SER 52 CO -0.07 0.07 0.70 -0.63 0.98 0.00 0.00 173.24 174.29 3kfd s ILE 53 N -2.21 4.79 0.20 -1.02 1.01 -1.26 -1.12 121.20 121.58 3kfd s ILE 53 Ca 0.27 0.44 -0.32 0.00 0.00 0.00 0.00 60.65 61.04 3kfd s ILE 53 Cb -0.06 -4.20 -0.14 0.00 0.01 0.00 0.00 42.46 38.07 3kfd s ILE 53 CO 0.13 -0.52 1.35 0.00 0.00 0.00 0.00 174.94 175.91 3kfd h GLU 55 N 4.21 0.07 -5.61 0.00 5.08 -1.95 -3.42 114.58 112.95 3kfd h GLU 55 Ca -0.45 -0.00 -0.59 0.00 -1.00 0.00 0.00 59.36 57.32 3kfd h GLU 55 Cb 1.30 -0.02 -0.09 0.00 0.50 0.00 0.00 28.75 30.44 3kfd h GLU 55 CO 0.76 0.05 -0.27 0.15 -1.00 0.00 0.00 179.01 178.69 3kfd s LYS 56 N -6.19 4.20 0.29 2.33 1.02 -1.26 -4.95 119.74 115.20 3kfd s LYS 56 Ca -0.13 0.20 0.01 0.00 0.02 0.00 0.00 55.97 56.08 3kfd s LYS 56 Cb 0.07 -3.39 0.55 0.00 -0.52 0.00 0.00 37.83 34.54 3kfd s LYS 56 CO 0.67 0.29 1.87 -1.00 -0.92 0.00 0.00 175.35 176.27 3kfd h PRO 57 N 6.39 0.97 0.00 -1.68 0.13 -1.91 -1.37 132.00 134.53 3kfd h PRO 57 Ca -0.43 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 3kfd h PRO 57 Cb 1.18 -0.22 0.00 0.00 0.13 0.00 0.00 31.00 32.09 3kfd h PRO 57 CO 0.73 0.64 0.00 1.96 -0.23 0.00 0.00 178.00 181.11 3kfd h GLN 58 N 1.00 0.00 -6.95 0.86 4.20 -1.94 -3.42 115.11 108.86 3kfd h GLN 58 Ca 0.45 0.00 -0.50 0.00 0.06 0.00 0.00 58.65 58.65 3kfd h GLN 58 Cb 0.37 0.00 0.05 0.00 0.30 0.00 0.00 27.48 28.20 3kfd h GLN 58 CO -0.20 0.00 0.48 -1.21 -0.67 0.00 0.00 178.83 177.23 3kfd s GLU 59 N -3.37 4.04 0.31 1.46 2.02 -0.52 -4.39 118.70 118.25 3kfd s GLU 59 Ca 0.03 1.77 0.00 0.00 0.02 0.00 0.00 54.97 56.80 3kfd s GLU 59 Cb 0.09 -2.62 -0.00 0.00 0.10 0.00 0.00 34.13 31.70 3kfd s GLU 59 CO 0.39 -0.31 0.01 1.33 0.02 0.00 0.00 175.26 176.70 3kfd n VAL 60 N -0.01 0.00 -3.29 2.63 0.24 -1.00 -4.69 118.33 112.21 3kfd n VAL 60 Ca 0.05 -1.48 -0.36 0.00 -2.04 0.00 0.00 64.34 60.51 3kfd n VAL 60 Cb 0.47 0.32 -0.06 0.00 -1.47 0.00 0.00 33.84 33.10 3kfd n VAL 60 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kfd s VAL 62 N -1.38 0.01 -0.05 0.00 1.01 -0.09 -2.47 120.40 117.43 3kfd s VAL 62 Ca 0.36 -0.06 -0.02 0.00 0.00 0.00 0.00 61.98 62.27 3kfd s VAL 62 Cb -0.16 -0.13 0.03 0.00 0.00 0.00 0.00 36.38 36.12 3kfd s VAL 62 CO 0.19 -0.03 0.07 0.00 0.00 0.00 0.00 175.10 175.34 3kfd s ALA 63 N -0.06 0.15 -0.08 5.51 0.00 -1.00 -1.77 121.76 124.52 3kfd s ALA 63 Ca -0.01 0.26 -0.00 0.00 0.00 0.00 0.00 51.96 52.21 3kfd s ALA 63 Cb -0.01 -0.62 -0.03 0.00 0.00 0.00 0.00 23.12 22.46 3kfd s ALA 63 CO 0.00 -0.47 -0.05 0.08 0.00 0.00 0.00 175.76 175.33 3kfd s VAL 64 N 2.09 3.88 -0.10 0.00 1.01 -0.36 -1.93 120.40 124.99 3kfd s VAL 64 Ca 0.03 -0.41 0.02 0.00 0.00 0.00 0.00 61.98 61.62 3kfd s VAL 64 Cb -0.12 -2.60 0.01 0.00 0.00 0.00 0.00 36.38 33.67 3kfd s VAL 64 CO -0.03 0.60 -0.15 0.86 0.00 0.00 0.00 175.10 176.37 3kfd s TRP 65 N -0.78 1.88 0.01 5.22 -0.00 0.60 -1.10 118.94 124.77 3kfd s TRP 65 Ca 0.12 -0.83 0.01 0.00 -0.00 0.00 0.00 56.10 55.40 3kfd s TRP 65 Cb -0.11 -1.35 -0.01 0.00 -0.00 0.00 0.00 33.47 32.00 3kfd s TRP 65 CO 0.02 -0.42 -0.03 1.03 -0.00 0.00 0.00 176.95 177.55 3kfd s ARG 66 N 0.85 0.23 -0.39 5.86 0.52 -1.20 -1.59 118.95 123.23 3kfd s ARG 66 Ca -0.10 -0.29 0.03 0.00 -0.52 0.00 0.00 55.73 54.86 3kfd s ARG 66 Cb -0.15 -0.09 0.16 0.00 0.52 0.00 0.00 34.95 35.39 3kfd s ARG 66 CO 0.01 0.01 0.37 0.21 0.02 0.00 0.00 175.30 175.92 3kfd s LYS 67 N -0.60 0.74 0.00 3.54 2.20 -1.24 -0.34 119.74 124.04 3kfd s LYS 67 Ca -0.05 -1.32 0.00 0.00 -0.36 0.00 0.00 55.97 54.24 3kfd s LYS 67 Cb -0.04 -0.96 0.00 0.00 -1.51 0.00 0.00 37.83 35.32 3kfd s LYS 67 CO -0.00 -1.27 0.83 0.27 -0.36 0.00 0.00 175.35 174.82 3kfd n ASN 68 N 3.68 0.00 0.14 1.43 6.94 -1.25 -3.72 115.26 122.49 3kfd n ASN 68 Ca 0.17 0.83 0.00 0.00 -0.02 0.00 0.00 54.58 55.56 3kfd n ASN 68 Cb 0.45 -0.33 0.00 0.00 -2.36 0.00 0.00 39.78 37.54 3kfd n ASN 68 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 3kfd n ASP 69 N -1.51 -0.50 -0.96 0.53 9.92 -1.26 -4.62 116.55 118.15 3kfd n ASP 69 Ca 0.00 0.50 -0.01 0.00 -0.53 0.00 0.00 54.79 54.74 3kfd n ASP 69 Cb 0.00 0.68 0.17 0.00 -0.64 0.00 0.00 41.12 41.33 3kfd n ASP 69 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 3kfd n GLU 70 N -3.41 2.07 -3.97 -1.24 -0.00 -1.26 -5.04 120.64 107.78 3kfd n GLU 70 Ca 0.00 -3.50 0.02 0.00 -0.00 0.00 0.00 57.16 53.68 3kfd n GLU 70 Cb 0.00 -1.78 0.01 0.00 -0.00 0.00 0.00 31.44 29.67 3kfd n GLU 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 3kfd s ASN 71 N -3.28 0.01 -0.03 -1.84 2.20 -1.26 -5.17 114.94 105.56 3kfd s ASN 71 Ca 0.41 -0.27 0.00 0.00 -0.94 0.00 0.00 52.86 52.07 3kfd s ASN 71 Cb 0.38 0.20 0.03 0.00 -2.00 0.00 0.00 41.25 39.85 3kfd s ASN 71 CO -0.04 -0.39 -0.00 -0.63 -2.94 0.00 0.00 177.10 173.09 3kfd s ILE 72 N -2.04 0.20 0.41 0.54 1.01 -1.26 -3.95 121.20 116.11 3kfd s ILE 72 Ca 0.28 0.06 0.08 0.00 0.00 0.00 0.00 60.65 61.07 3kfd s ILE 72 Cb -0.01 -0.28 -0.02 0.00 0.01 0.00 0.00 42.46 42.16 3kfd s ILE 72 CO 0.00 0.14 0.39 0.42 0.00 0.00 0.00 174.94 175.89 3kfd s THR 73 N 0.95 2.71 -0.30 2.92 -4.23 0.54 -1.46 115.64 116.78 3kfd s THR 73 Ca -0.10 -1.32 0.01 0.00 -1.18 0.00 0.00 61.69 59.10 3kfd s THR 73 Cb -0.13 -3.01 0.19 0.00 1.34 0.00 0.00 72.50 70.90 3kfd s THR 73 CO -0.02 -0.01 0.66 -0.22 -0.54 0.00 0.00 174.62 174.50 3kfd s LEU 74 N -4.14 -1.37 -0.06 4.79 2.96 0.14 -3.28 118.68 117.72 3kfd s LEU 74 Ca 0.48 0.45 -0.05 0.00 -0.22 0.00 0.00 54.13 54.79 3kfd s LEU 74 Cb -0.04 1.98 -0.04 0.00 0.50 0.00 0.00 46.19 48.60 3kfd s LEU 74 CO 0.28 -0.25 0.17 -0.70 -1.32 0.00 0.00 176.35 174.53 3kfd s GLU 75 N 2.86 3.45 -0.13 1.98 2.12 -0.26 -1.54 118.70 127.17 3kfd s GLU 75 Ca 0.15 -0.21 -0.04 0.00 0.36 0.00 0.00 54.97 55.23 3kfd s GLU 75 Cb -0.11 -3.14 0.06 0.00 0.26 0.00 0.00 34.13 31.20 3kfd s GLU 75 CO -0.23 0.73 0.17 0.95 -0.54 0.00 0.00 175.26 176.34 3kfd s THR 76 N -1.17 -0.25 0.30 -1.70 -4.23 -0.96 -1.22 115.64 106.39 3kfd s THR 76 Ca 0.21 0.13 -0.08 0.00 -1.18 0.00 0.00 61.69 60.77 3kfd s THR 76 Cb -0.12 -0.45 0.00 0.00 1.34 0.00 0.00 72.50 73.26 3kfd s THR 76 CO 0.11 -0.03 0.48 0.68 -0.54 0.00 0.00 174.62 175.33 3kfd s VAL 77 N 2.28 0.00 0.39 2.29 -7.23 -0.73 -1.60 120.40 115.80 3kfd s VAL 77 Ca 0.04 -1.49 0.00 0.00 -1.81 0.00 0.00 61.98 58.73 3kfd s VAL 77 Cb -0.14 -2.46 -0.02 0.00 0.56 0.00 0.00 36.38 34.32 3kfd s VAL 77 CO -0.08 0.00 0.60 0.00 -0.31 0.00 0.00 175.10 175.31 3kfd s HIS 79 N -2.42 -0.28 -0.03 0.00 5.04 -0.56 -4.87 115.29 112.16 3kfd s HIS 79 Ca 0.43 0.51 -0.30 0.00 -1.54 0.00 0.00 55.06 54.16 3kfd s HIS 79 Cb -0.10 0.17 -0.07 0.00 0.04 0.00 0.00 32.58 32.62 3kfd s HIS 79 CO 0.37 -0.14 1.91 0.34 -2.34 0.00 0.00 174.74 174.88 3kfd s ASP 80 N 1.90 6.36 0.58 9.88 -1.08 -1.26 -2.37 116.67 130.68 3kfd s ASP 80 Ca -0.03 2.41 0.28 0.00 -0.52 0.00 0.00 52.55 54.70 3kfd s ASP 80 Cb -0.03 -2.53 1.53 0.00 -1.46 0.00 0.00 42.92 40.43 3kfd s ASP 80 CO -0.15 -1.16 1.97 1.55 0.52 0.00 0.00 175.17 177.90 3kfd h PRO 81 N 10.98 0.00 -0.39 4.34 0.13 -1.95 -2.11 132.00 143.00 3kfd h PRO 81 Ca -0.45 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.74 3kfd h PRO 81 Cb 1.22 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.30 3kfd h PRO 81 CO 0.95 0.00 0.07 0.87 -0.23 0.00 0.00 178.00 179.66 3kfd h LYS 82 N 0.00 0.19 -7.19 0.86 1.57 -1.92 -3.37 116.57 106.71 3kfd h LYS 82 Ca 0.18 -0.01 -0.48 0.00 -1.87 0.00 0.00 60.65 58.47 3kfd h LYS 82 Cb 0.94 -0.04 0.03 0.00 0.08 0.00 0.00 32.23 33.24 3kfd h LYS 82 CO -0.00 0.13 0.38 -0.51 -0.57 0.00 0.00 179.45 178.87 3kfd s LEU 83 N -10.41 3.59 -0.25 2.94 1.43 -0.79 -4.94 118.68 110.25 3kfd s LEU 83 Ca -0.13 1.65 -0.14 0.00 -1.03 0.00 0.00 54.13 54.48 3kfd s LEU 83 Cb 0.13 -4.52 -0.04 0.00 0.03 0.00 0.00 46.19 41.79 3kfd s LEU 83 CO 0.71 -0.77 0.31 -2.16 0.23 0.00 0.00 176.35 174.68 3kfd s PRO 84 N -4.05 4.05 -0.45 1.29 0.04 -1.26 -4.41 135.00 130.20 3kfd s PRO 84 Ca 0.61 -0.04 -0.24 0.00 0.04 0.00 0.00 61.00 61.36 3kfd s PRO 84 Cb -0.12 -3.61 0.03 0.00 0.04 0.00 0.00 34.50 30.84 3kfd s PRO 84 CO 0.33 -0.15 0.87 -0.47 0.04 0.00 0.00 177.00 177.61 3kfd s TYR 85 N 1.69 2.95 -0.92 0.56 5.04 -1.18 -3.96 117.35 121.54 3kfd s TYR 85 Ca 0.13 0.29 -0.04 0.00 -2.44 0.00 0.00 57.07 55.02 3kfd s TYR 85 Cb -0.15 -3.83 0.00 0.00 0.35 0.00 0.00 41.96 38.33 3kfd s TYR 85 CO 0.09 -1.05 0.79 0.72 -1.34 0.00 0.00 175.55 174.76 3kfd n HIS 86 N 6.97 -1.86 -3.47 4.97 8.25 -1.26 -3.32 115.22 125.50 3kfd n HIS 86 Ca 0.04 0.70 -0.18 0.00 -0.26 0.00 0.00 57.72 58.02 3kfd n HIS 86 Cb 0.48 -3.98 0.08 0.00 1.12 0.00 0.00 29.99 27.70 3kfd n HIS 86 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 3kfd n ASP 87 N -2.00 -2.32 -3.25 0.41 8.00 -1.25 -5.00 116.55 111.14 3kfd n ASP 87 Ca -0.07 -0.63 -0.05 0.00 0.71 0.00 0.00 54.79 54.75 3kfd n ASP 87 Cb 0.57 -5.01 -0.04 0.00 -0.02 0.00 0.00 41.12 36.63 3kfd n ASP 87 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3kfd s PHE 88 N -3.39 -1.29 0.03 1.24 0.08 -1.21 -5.11 117.98 108.34 3kfd s PHE 88 Ca 0.05 0.35 -0.34 0.00 0.12 0.00 0.00 56.93 57.11 3kfd s PHE 88 Cb -0.02 0.03 -0.13 0.00 -0.57 0.00 0.00 43.02 42.33 3kfd s PHE 88 CO 0.74 -1.05 1.75 -0.89 -0.10 0.00 0.00 175.22 175.67 3kfd n ILE 89 N 5.02 0.33 -1.51 0.64 2.08 -1.26 -3.10 119.36 121.56 3kfd n ILE 89 Ca 0.05 -0.06 -0.44 0.00 0.56 0.00 0.00 62.75 62.86 3kfd n ILE 89 Cb 0.52 -1.75 -0.06 0.00 -0.75 0.00 0.00 39.64 37.59 3kfd n ILE 89 CO 0.00 0.00 0.00 0.18 0.56 0.00 0.00 176.55 177.29 3kfd n LEU 90 N 5.26 2.27 0.13 1.39 4.77 -1.26 -4.84 117.00 124.73 3kfd n LEU 90 Ca 0.20 0.11 -0.09 0.00 -0.03 0.00 0.00 56.01 56.21 3kfd n LEU 90 Cb 0.30 -1.38 -0.05 0.00 -2.33 0.00 0.00 43.42 39.96 3kfd n LEU 90 CO 0.69 -0.93 0.27 -0.33 -1.33 0.00 0.00 177.39 175.76 3kfd h GLU 91 N 14.77 -0.39 -1.88 3.23 3.07 -1.94 -3.33 114.58 128.11 3kfd h GLU 91 Ca -0.28 0.03 -0.71 0.00 -0.50 0.00 0.00 59.36 57.90 3kfd h GLU 91 Cb 1.29 0.09 -0.26 0.00 -0.84 0.00 0.00 28.75 29.03 3kfd h GLU 91 CO 1.07 -0.14 0.93 -0.40 -1.40 0.00 0.00 179.01 179.08 3kfd n ASP 92 N -5.05 7.38 0.15 1.42 5.75 -1.26 -4.62 116.55 120.32 3kfd n ASP 92 Ca -0.07 -3.72 0.13 0.00 -0.01 0.00 0.00 54.79 51.11 3kfd n ASP 92 Cb 0.22 -1.08 0.52 0.00 -1.03 0.00 0.00 41.12 39.75 3kfd n ASP 92 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3kfd h ALA 93 N 2.86 1.00 -0.15 2.12 0.00 -1.83 -2.05 119.26 121.21 3kfd h ALA 93 Ca 0.54 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.45 3kfd h ALA 93 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kfd h ALA 93 CO 1.36 0.00 0.00 0.00 0.00 0.00 0.00 179.25 180.61 3kfd n ALA 94 N -1.82 2.41 -1.77 0.00 0.00 -1.26 -3.56 120.51 114.52 3kfd n ALA 94 Ca 0.02 -0.78 -0.38 0.00 0.00 0.00 0.00 53.44 52.30 3kfd n ALA 94 Cb 0.24 -0.56 -0.01 0.00 0.00 0.00 0.00 19.45 19.12 3kfd n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3kfd s SER 95 N -1.23 6.18 0.08 0.00 0.15 -0.77 -4.59 113.70 113.51 3kfd s SER 95 Ca 0.22 2.38 -0.19 0.00 0.70 0.00 0.00 55.95 59.06 3kfd s SER 95 Cb 0.14 -2.61 -0.09 0.00 -1.71 0.00 0.00 66.02 61.75 3kfd s SER 95 CO 0.20 -0.92 1.49 1.55 1.20 0.00 0.00 173.24 176.77 3kfd h PRO 96 N 2.16 0.42 -6.32 5.44 0.13 -1.90 0.16 132.00 132.09 3kfd h PRO 96 Ca -0.49 -0.14 -0.47 0.00 -0.87 0.00 0.00 66.00 64.02 3kfd h PRO 96 Cb 1.25 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 3kfd h PRO 96 CO 0.61 0.62 -0.29 0.15 -0.23 0.00 0.00 178.00 178.86 3kfd s LYS 97 N -4.89 2.59 -1.15 0.86 1.02 -1.26 -4.24 119.74 112.67 3kfd s LYS 97 Ca -0.14 -1.48 -0.07 0.00 0.02 0.00 0.00 55.97 54.30 3kfd s LYS 97 Cb 0.07 -2.54 0.26 0.00 -0.52 0.00 0.00 37.83 35.10 3kfd s LYS 97 CO 0.75 -0.35 1.52 0.00 -0.92 0.00 0.00 175.35 176.35 3kfd s ILE 99 N -1.34 3.21 -0.80 0.00 -4.36 -1.26 -1.91 121.20 114.74 3kfd s ILE 99 Ca 0.34 0.15 -0.26 0.00 -0.26 0.00 0.00 60.65 60.62 3kfd s ILE 99 Cb 0.03 -3.46 -0.11 0.00 1.25 0.00 0.00 42.46 40.17 3kfd s ILE 99 CO 0.04 -0.41 2.28 -0.04 0.24 0.00 0.00 174.94 177.05 3kfd s MET 100 N 7.27 1.88 0.49 0.37 -1.94 0.96 -4.60 119.30 123.73 3kfd s MET 100 Ca 0.84 0.34 -0.05 0.00 -1.71 0.00 0.00 55.69 55.11 3kfd s MET 100 Cb -0.17 -4.84 -0.03 0.00 2.01 0.00 0.00 34.83 31.80 3kfd s MET 100 CO 0.26 -4.10 0.78 0.15 -0.01 0.00 0.00 175.02 172.10 3kfd s LYS 101 N 8.36 3.44 0.14 2.03 1.02 -1.06 -4.59 119.74 129.09 3kfd s LYS 101 Ca 0.87 0.12 0.05 0.00 0.02 0.00 0.00 55.97 57.03 3kfd s LYS 101 Cb -0.12 -2.38 -0.04 0.00 -0.52 0.00 0.00 37.83 34.77 3kfd s LYS 101 CO 0.07 -0.25 0.09 -2.00 -0.92 0.00 0.00 175.35 172.34 3kfd s GLU 102 N -4.74 2.78 -0.09 1.68 2.12 -1.26 -1.82 118.70 117.36 3kfd s GLU 102 Ca 0.48 -0.88 -0.04 0.00 0.36 0.00 0.00 54.97 54.89 3kfd s GLU 102 Cb -0.10 -2.60 0.04 0.00 0.26 0.00 0.00 34.13 31.73 3kfd s GLU 102 CO 0.44 0.50 0.21 0.15 -0.54 0.00 0.00 175.26 176.03 3kfd s LYS 103 N -2.87 0.17 -0.07 4.30 1.02 0.52 -4.92 119.74 117.88 3kfd s LYS 103 Ca 0.30 0.49 -0.29 0.00 0.02 0.00 0.00 55.97 56.49 3kfd s LYS 103 Cb -0.10 -0.14 -0.02 0.00 -0.52 0.00 0.00 37.83 37.05 3kfd s LYS 103 CO 0.22 -0.17 0.96 0.15 -0.92 0.00 0.00 175.35 175.59 3kfd s LYS 104 N 1.29 4.46 -0.00 1.68 1.02 -1.26 -3.58 119.74 123.34 3kfd s LYS 104 Ca -0.09 1.33 0.00 0.00 0.02 0.00 0.00 55.97 57.23 3kfd s LYS 104 Cb -0.11 -3.51 0.00 0.00 -0.52 0.00 0.00 37.83 33.69 3kfd s LYS 104 CO -0.08 -0.20 0.00 0.15 -0.92 0.00 0.00 175.35 174.31 3kfd s LYS 105 N 1.60 0.00 -0.03 1.68 -0.14 -1.26 -5.03 119.74 116.56 3kfd s LYS 105 Ca 0.48 0.01 -0.33 0.00 -1.36 0.00 0.00 55.97 54.77 3kfd s LYS 105 Cb -0.19 -0.03 -0.11 0.00 -1.68 0.00 0.00 37.83 35.82 3kfd s LYS 105 CO 0.21 -0.01 1.89 -0.35 -0.76 0.00 0.00 175.35 176.32 3kfd n PRO 106 N 3.18 2.39 -1.56 -1.68 -0.04 -1.26 -2.54 135.00 133.48 3kfd n PRO 106 Ca -0.13 0.87 -0.10 0.00 -0.04 0.00 0.00 63.50 64.10 3kfd n PRO 106 Cb 0.59 -2.75 -0.03 0.00 -0.04 0.00 0.00 33.50 31.27 3kfd n PRO 106 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kfd n GLY 107 N 4.38 0.79 3.57 0.55 0.00 -1.26 -4.99 105.19 108.24 3kfd n GLY 107 Ca 0.21 -0.54 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 3kfd n GLY 107 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kfd s GLU 108 N -3.34 0.73 0.28 1.61 -1.05 -1.05 -4.75 118.70 111.13 3kfd s GLU 108 Ca 0.00 0.26 -0.23 0.00 -0.15 0.00 0.00 54.97 54.85 3kfd s GLU 108 Cb 0.00 0.35 -0.09 0.00 -0.44 0.00 0.00 34.13 33.95 3kfd s GLU 108 CO 0.00 -0.21 0.84 0.95 0.95 0.00 0.00 175.26 177.79 3kfd s THR 109 N -0.94 4.38 -0.31 1.83 -4.23 -1.24 -3.99 115.64 111.14 3kfd s THR 109 Ca -0.04 1.55 -0.02 0.00 -1.18 0.00 0.00 61.69 62.00 3kfd s THR 109 Cb -0.01 -3.92 0.12 0.00 1.34 0.00 0.00 72.50 70.03 3kfd s THR 109 CO 0.03 0.14 0.19 0.12 -0.54 0.00 0.00 174.62 174.56 3kfd s PHE 110 N -1.61 0.22 -0.17 3.99 2.19 -1.23 -3.68 117.98 117.68 3kfd s PHE 110 Ca 0.48 -0.89 -0.06 0.00 0.33 0.00 0.00 56.93 56.78 3kfd s PHE 110 Cb -0.17 -0.79 -0.04 0.00 -1.31 0.00 0.00 43.02 40.71 3kfd s PHE 110 CO 0.22 -0.85 0.03 -0.06 1.83 0.00 0.00 175.22 176.39 3kfd s PHE 111 N 1.91 3.19 0.02 10.12 0.40 -0.62 -0.35 117.98 132.65 3kfd s PHE 111 Ca 0.11 -0.04 0.00 0.00 -0.60 0.00 0.00 56.93 56.41 3kfd s PHE 111 Cb -0.17 -2.05 -0.02 0.00 0.51 0.00 0.00 43.02 41.29 3kfd s PHE 111 CO -0.27 0.10 -0.04 1.41 0.70 0.00 0.00 175.22 177.12 3kfd s MET 112 N 0.37 0.35 0.22 0.44 1.75 -0.75 -0.29 119.30 121.39 3kfd s MET 112 Ca 0.01 -0.65 -0.11 0.00 -1.25 0.00 0.00 55.69 53.69 3kfd s MET 112 Cb -0.13 0.05 -0.01 0.00 2.84 0.00 0.00 34.83 37.58 3kfd s MET 112 CO 0.01 -0.04 0.39 0.00 -0.65 0.00 0.00 175.02 174.73 3kfd s SER 114 N -3.01 -0.33 0.29 0.00 1.04 -1.26 -2.38 113.70 108.04 3kfd s SER 114 Ca 0.22 -0.40 -0.19 0.00 0.48 0.00 0.00 55.95 56.06 3kfd s SER 114 Cb 0.01 0.62 0.06 0.00 0.10 0.00 0.00 66.02 66.82 3kfd s SER 114 CO 0.06 -1.11 0.90 0.00 0.98 0.00 0.00 173.24 174.07 3kfd n SER 116 N -1.25 0.98 -5.01 0.00 3.41 0.05 -2.87 113.62 108.93 3kfd n SER 116 Ca -0.06 -1.38 -0.18 0.00 -0.26 0.00 0.00 58.87 56.99 3kfd n SER 116 Cb 0.60 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 64.56 3kfd n SER 116 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3kfd s SER 117 N -0.38 5.57 0.14 4.04 1.04 -1.26 -4.99 113.70 117.85 3kfd s SER 117 Ca 0.00 -0.43 -0.30 0.00 0.48 0.00 0.00 55.95 55.69 3kfd s SER 117 Cb 0.00 -0.57 -0.07 0.00 0.10 0.00 0.00 66.02 65.48 3kfd s SER 117 CO 0.00 -0.86 1.22 -1.81 0.98 0.00 0.00 173.24 172.77 3kfd s ASP 118 N -4.39 7.05 -1.18 7.02 1.01 -1.26 -3.45 116.67 121.47 3kfd s ASP 118 Ca 0.56 2.19 -0.05 0.00 0.71 0.00 0.00 52.55 55.96 3kfd s ASP 118 Cb -0.10 -2.60 0.04 0.00 1.01 0.00 0.00 42.92 41.27 3kfd s ASP 118 CO 0.34 -0.43 0.29 -0.62 0.21 0.00 0.00 175.17 174.96 3kfd n GLU 119 N 3.06 -3.04 0.08 8.23 1.02 0.13 -4.85 120.64 125.28 3kfd n GLU 119 Ca 0.06 0.55 -0.05 0.00 -0.02 0.00 0.00 57.16 57.70 3kfd n GLU 119 Cb 0.45 -5.22 0.11 0.00 -0.02 0.00 0.00 31.44 26.76 3kfd n GLU 119 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kfd n ASN 121 N -3.86 0.00 0.11 0.00 6.94 -1.26 -2.90 115.26 114.30 3kfd n ASN 121 Ca -0.02 -1.45 0.03 0.00 -0.02 0.00 0.00 54.58 53.12 3kfd n ASN 121 Cb 0.63 0.00 -0.00 0.00 -2.36 0.00 0.00 39.78 38.05 3kfd n ASN 121 CO 0.00 0.00 0.00 -0.78 -1.03 0.00 0.00 177.26 175.45 3kfd h ASP 122 N 0.00 0.00 -3.57 0.53 1.82 -1.92 -3.43 116.42 109.85 3kfd h ASP 122 Ca 0.00 0.00 -0.64 0.00 -0.39 0.00 0.00 57.03 56.00 3kfd h ASP 122 Cb 0.00 0.00 -0.40 0.00 0.68 0.00 0.00 39.33 39.61 3kfd h ASP 122 CO 0.00 0.48 -0.73 0.21 -1.61 0.00 0.00 179.24 177.59 3kfd s ASN 123 N -6.20 4.60 0.54 2.28 3.84 -1.14 -1.77 114.94 117.09 3kfd s ASN 123 Ca 0.02 -2.04 -0.20 0.00 0.21 0.00 0.00 52.86 50.86 3kfd s ASN 123 Cb 0.08 -1.46 -0.06 0.00 -0.55 0.00 0.00 41.25 39.26 3kfd s ASN 123 CO 0.76 -0.39 1.14 0.27 -2.79 0.00 0.00 177.10 176.10 3kfd s ILE 124 N 1.06 3.10 -0.55 -5.21 -4.36 -1.22 -4.47 121.20 109.56 3kfd s ILE 124 Ca 0.11 0.70 0.05 0.00 -0.26 0.00 0.00 60.65 61.24 3kfd s ILE 124 Cb -0.19 -3.29 0.18 0.00 1.25 0.00 0.00 42.46 40.41 3kfd s ILE 124 CO -0.12 -0.13 0.44 -0.38 0.24 0.00 0.00 174.94 174.99 3kfd n ILE 125 N -1.24 0.20 0.55 8.37 5.41 -0.80 -4.16 119.36 127.69 3kfd n ILE 125 Ca 0.11 -4.16 0.04 0.00 1.00 0.00 0.00 62.75 59.75 3kfd n ILE 125 Cb 0.50 -1.92 0.26 0.00 -0.71 0.00 0.00 39.64 37.78 3kfd n ILE 125 CO 0.00 0.00 0.00 0.49 0.00 0.00 0.00 176.55 177.04