#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 0.02 -0.20 0.00 1.01 -1.26 -5.15 120.40 114.82 3kfd s VAL 22 Ca 0.00 -0.20 -0.07 0.00 0.00 0.00 0.00 61.98 61.71 3kfd s VAL 22 Cb 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 36.38 36.26 3kfd s VAL 22 CO 0.00 -0.11 0.06 -1.59 0.00 0.00 0.00 175.10 173.46 3kfd s LYS 23 N -0.31 3.84 0.07 2.72 0.00 -1.26 -5.10 119.74 119.70 3kfd s LYS 23 Ca -0.03 -0.40 0.07 0.00 0.00 0.00 0.00 55.97 55.61 3kfd s LYS 23 Cb -0.02 -3.24 -0.04 0.00 0.00 0.00 0.00 37.83 34.54 3kfd s LYS 23 CO -0.00 0.11 -0.16 -0.06 0.00 0.00 0.00 175.35 175.24 3kfd s PHE 24 N 0.81 2.60 1.03 1.78 2.99 -1.26 -4.93 117.98 121.00 3kfd s PHE 24 Ca 0.03 -0.23 -0.11 0.00 0.00 0.00 0.00 56.93 56.62 3kfd s PHE 24 Cb -0.14 -1.43 0.21 0.00 0.00 0.00 0.00 43.02 41.66 3kfd s PHE 24 CO 0.02 0.33 1.09 -1.25 -0.00 0.00 0.00 175.22 175.40 3kfd s PRO 25 N -1.75 0.12 0.25 0.24 0.04 -1.26 -4.92 135.00 127.72 3kfd s PRO 25 Ca 0.17 1.17 0.11 0.00 0.04 0.00 0.00 61.00 62.48 3kfd s PRO 25 Cb -0.11 -1.65 -0.05 0.00 0.04 0.00 0.00 34.50 32.74 3kfd s PRO 25 CO 0.08 -3.12 -0.12 1.14 0.04 0.00 0.00 177.00 175.02 3kfd s GLN 26 N -4.58 1.93 0.29 4.56 -2.07 -1.26 -4.90 119.66 113.63 3kfd s GLN 26 Ca 0.67 -1.55 -0.29 0.00 -1.82 0.00 0.00 55.36 52.37 3kfd s GLN 26 Cb -0.23 -1.97 -0.09 0.00 -1.09 0.00 0.00 33.01 29.62 3kfd s GLN 26 CO 0.61 0.36 1.09 -0.51 -1.32 0.00 0.00 175.29 175.53 3kfd s LEU 27 N -3.38 4.53 -0.01 2.60 1.43 -1.26 -2.78 118.68 119.80 3kfd s LEU 27 Ca 0.29 2.25 -0.08 0.00 -1.03 0.00 0.00 54.13 55.55 3kfd s LEU 27 Cb -0.06 -3.67 0.01 0.00 0.03 0.00 0.00 46.19 42.50 3kfd s LEU 27 CO 0.16 -0.16 0.17 0.00 0.23 0.00 0.00 176.35 176.75 3kfd s LYS 29 N -1.08 4.22 -0.40 0.00 -0.14 -1.26 -0.26 119.74 120.82 3kfd s LYS 29 Ca -0.12 2.40 0.08 0.00 -1.36 0.00 0.00 55.97 56.98 3kfd s LYS 29 Cb -0.06 -3.04 0.26 0.00 -1.68 0.00 0.00 37.83 33.31 3kfd s LYS 29 CO 0.02 -0.42 0.58 0.34 -0.76 0.00 0.00 175.35 175.11 3kfd n PHE 30 N 1.32 -0.56 0.55 3.18 -0.00 -0.83 -3.24 117.46 117.88 3kfd n PHE 30 Ca 0.03 -3.44 0.06 0.00 -0.00 0.00 0.00 57.45 54.11 3kfd n PHE 30 Cb 0.40 -0.19 -0.00 0.00 -0.00 0.00 0.00 39.48 39.69 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 -0.19 -2.60 -4.62 0.00 8.00 -0.16 -4.54 116.55 112.45 3kfd n ASP 32 Ca 0.05 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.12 3kfd n ASP 32 Cb 0.26 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.34 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 3.59 0.28 2.53 1.01 -1.26 -2.51 120.40 124.03 3kfd s VAL 33 Ca 0.00 0.64 0.04 0.00 0.00 0.00 0.00 61.98 62.66 3kfd s VAL 33 Cb 0.00 -3.68 -0.06 0.00 0.00 0.00 0.00 36.38 32.65 3kfd s VAL 33 CO 0.00 -0.35 0.02 -0.13 0.00 0.00 0.00 175.10 174.64 3kfd s ARG 34 N 5.08 1.49 0.68 2.72 1.81 -0.69 -4.91 118.95 125.13 3kfd s ARG 34 Ca 0.75 -1.79 -0.13 0.00 -1.72 0.00 0.00 55.73 52.84 3kfd s ARG 34 Cb -0.24 -0.77 0.01 0.00 -0.45 0.00 0.00 34.95 33.50 3kfd s ARG 34 CO 0.32 -0.12 1.09 0.12 -0.68 0.00 0.00 175.30 176.02 3kfd s PHE 35 N -3.33 2.73 0.16 -0.53 2.19 -1.26 0.10 117.98 118.03 3kfd s PHE 35 Ca 0.32 1.53 -0.20 0.00 0.33 0.00 0.00 56.93 58.91 3kfd s PHE 35 Cb 0.07 -3.07 0.05 0.00 -1.31 0.00 0.00 43.02 38.75 3kfd s PHE 35 CO 0.12 -1.57 0.53 0.45 1.83 0.00 0.00 175.22 176.58 3kfd s SER 36 N -2.99 -0.40 0.00 6.13 0.15 -0.26 -4.63 113.70 111.70 3kfd s SER 36 Ca 0.64 -0.19 0.04 0.00 0.70 0.00 0.00 55.95 57.14 3kfd s SER 36 Cb -0.18 0.56 0.07 0.00 -1.71 0.00 0.00 66.02 64.76 3kfd s SER 36 CO 0.46 -0.96 1.01 0.35 1.20 0.00 0.00 173.24 175.30 3kfd n THR 37 N -0.33 0.00 -2.28 6.45 -2.24 -1.26 -4.22 114.28 110.40 3kfd n THR 37 Ca -0.15 -0.16 -0.38 0.00 -2.27 0.00 0.00 64.05 61.08 3kfd n THR 37 Cb 0.64 0.56 -0.03 0.00 -2.10 0.00 0.00 70.33 69.40 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 6.15 1.93 -1.16 0.00 -1.08 -1.26 -4.79 116.67 116.46 3kfd s ASP 39 Ca 0.53 -0.32 -0.11 0.00 -0.52 0.00 0.00 52.55 52.13 3kfd s ASP 39 Cb -0.09 -0.20 0.11 0.00 -1.46 0.00 0.00 42.92 41.28 3kfd s ASP 39 CO 0.13 0.19 0.28 0.59 0.52 0.00 0.00 175.17 176.87 3kfd n ASN 40 N 2.57 -0.66 -4.46 -0.34 4.13 -1.26 -4.89 115.26 110.34 3kfd n ASN 40 Ca -0.15 -0.81 -0.30 0.00 1.68 0.00 0.00 54.58 54.99 3kfd n ASN 40 Cb 0.54 -1.03 -0.12 0.00 -1.54 0.00 0.00 39.78 37.63 3kfd n ASN 40 CO 0.00 0.00 0.00 -1.10 0.28 0.00 0.00 177.26 176.44 3kfd s GLN 41 N -5.26 2.01 0.06 3.52 -0.21 -1.26 -5.05 119.66 113.47 3kfd s GLN 41 Ca 0.39 -1.02 -0.17 0.00 0.02 0.00 0.00 55.36 54.58 3kfd s GLN 41 Cb -0.23 -2.17 -0.06 0.00 1.00 0.00 0.00 33.01 31.55 3kfd s GLN 41 CO 0.66 0.53 1.27 0.87 -2.12 0.00 0.00 175.29 176.50 3kfd h LYS 42 N 4.41 -0.27 -5.15 2.91 1.57 -1.97 -3.45 116.57 114.62 3kfd h LYS 42 Ca -0.48 0.02 -0.36 0.00 -1.87 0.00 0.00 60.65 57.96 3kfd h LYS 42 Cb 1.16 0.06 -0.14 0.00 0.08 0.00 0.00 32.23 33.38 3kfd h LYS 42 CO 0.47 -0.18 -0.70 -1.54 -0.57 0.00 0.00 179.45 176.93 3kfd s SER 43 N -3.72 1.94 0.29 0.86 1.04 -1.26 -2.24 113.70 110.60 3kfd s SER 43 Ca -0.08 -1.07 -0.03 0.00 0.48 0.00 0.00 55.95 55.26 3kfd s SER 43 Cb 0.04 -0.03 -0.01 0.00 0.10 0.00 0.00 66.02 66.12 3kfd s SER 43 CO 0.30 -0.35 0.38 0.00 0.98 0.00 0.00 173.24 174.55 3kfd s MET 45 N -3.55 3.25 0.62 0.00 -1.94 -1.26 -3.15 119.30 113.27 3kfd s MET 45 Ca 0.32 -0.75 0.33 0.00 -1.71 0.00 0.00 55.69 53.88 3kfd s MET 45 Cb 0.01 -2.56 1.88 0.00 2.01 0.00 0.00 34.83 36.17 3kfd s MET 45 CO 0.17 0.13 2.18 0.66 -0.01 0.00 0.00 175.02 178.15 3kfd h SER 46 N 6.93 0.00 -5.30 3.03 4.64 -1.51 -3.45 113.55 117.88 3kfd h SER 46 Ca -0.27 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 60.83 3kfd h SER 46 Cb 1.21 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 63.20 3kfd h SER 46 CO 0.54 0.00 -0.34 -0.46 -0.87 0.00 0.00 176.83 175.70 3kfd n ASN 47 N -3.54 -0.03 -4.51 4.97 6.94 -1.26 -4.89 115.26 112.94 3kfd n ASN 47 Ca -0.01 -0.46 -0.35 0.00 -0.02 0.00 0.00 54.58 53.74 3kfd n ASN 47 Cb 0.22 -0.58 -0.12 0.00 -2.36 0.00 0.00 39.78 36.94 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 7.21 0.04 -3.41 0.00 4.64 -2.00 -3.41 113.55 116.63 3kfd h SER 49 Ca -0.35 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.42 3kfd h SER 49 Cb 1.18 -0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 63.19 3kfd h SER 49 CO 0.63 0.02 0.95 -0.63 -0.87 0.00 0.00 176.83 176.93 3kfd s ILE 50 N -5.03 4.10 -0.23 0.95 1.01 -1.26 -5.00 121.20 115.74 3kfd s ILE 50 Ca -0.05 1.02 -0.04 0.00 0.00 0.00 0.00 60.65 61.58 3kfd s ILE 50 Cb 0.21 -4.68 -0.01 0.00 0.01 0.00 0.00 42.46 38.00 3kfd s ILE 50 CO 0.76 -1.21 -0.02 -0.89 0.00 0.00 0.00 174.94 173.58 3kfd s THR 51 N 4.74 3.48 0.21 2.92 2.01 -1.26 -1.97 115.64 125.78 3kfd s THR 51 Ca 0.45 -0.51 0.11 0.00 0.31 0.00 0.00 61.69 62.05 3kfd s THR 51 Cb -0.07 -2.62 -0.05 0.00 0.01 0.00 0.00 72.50 69.78 3kfd s THR 51 CO 0.28 0.38 -0.22 -0.94 -0.69 0.00 0.00 174.62 173.43 3kfd s SER 52 N 1.49 3.36 -0.42 3.53 1.04 0.64 -4.92 113.70 118.42 3kfd s SER 52 Ca 0.05 -0.92 -0.23 0.00 0.48 0.00 0.00 55.95 55.34 3kfd s SER 52 Cb -0.15 -0.25 0.02 0.00 0.10 0.00 0.00 66.02 65.74 3kfd s SER 52 CO -0.02 0.07 0.76 -0.63 0.98 0.00 0.00 173.24 174.40 3kfd s ILE 53 N -1.98 4.71 0.24 -1.02 1.01 -1.26 -0.79 121.20 122.10 3kfd s ILE 53 Ca 0.23 0.54 -0.30 0.00 0.00 0.00 0.00 60.65 61.12 3kfd s ILE 53 Cb -0.07 -4.26 -0.14 0.00 0.01 0.00 0.00 42.46 38.00 3kfd s ILE 53 CO 0.11 -0.60 1.16 0.00 0.00 0.00 0.00 174.94 175.61 3kfd h GLU 55 N 2.94 0.52 -5.47 0.00 5.08 -1.95 -3.43 114.58 112.28 3kfd h GLU 55 Ca -0.42 -0.10 -0.62 0.00 -1.00 0.00 0.00 59.36 57.22 3kfd h GLU 55 Cb 1.33 -0.08 -0.10 0.00 0.50 0.00 0.00 28.75 30.39 3kfd h GLU 55 CO 0.67 0.51 -0.43 0.15 -1.00 0.00 0.00 179.01 178.91 3kfd s LYS 56 N -5.55 3.98 0.24 2.33 1.02 -1.26 -4.97 119.74 115.53 3kfd s LYS 56 Ca -0.13 -0.08 -0.05 0.00 0.02 0.00 0.00 55.97 55.73 3kfd s LYS 56 Cb 0.09 -3.34 0.36 0.00 -0.52 0.00 0.00 37.83 34.42 3kfd s LYS 56 CO 0.74 0.45 1.83 -1.00 -0.92 0.00 0.00 175.35 176.45 3kfd h PRO 57 N 6.07 0.87 0.00 -1.68 0.13 -1.91 -1.88 132.00 133.60 3kfd h PRO 57 Ca -0.46 -0.05 -0.00 0.00 -0.87 0.00 0.00 66.00 64.62 3kfd h PRO 57 Cb 1.18 -0.20 -0.00 0.00 0.13 0.00 0.00 31.00 32.11 3kfd h PRO 57 CO 0.70 0.58 -0.01 1.96 -0.23 0.00 0.00 178.00 181.00 3kfd h GLN 58 N 0.90 0.00 -7.03 0.86 1.08 -1.94 -3.43 115.11 105.54 3kfd h GLN 58 Ca 0.39 0.00 -0.52 0.00 -1.45 0.00 0.00 58.65 57.06 3kfd h GLN 58 Cb 0.26 0.00 0.09 0.00 -0.05 0.00 0.00 27.48 27.78 3kfd h GLN 58 CO -0.20 0.01 0.52 -1.21 -0.95 0.00 0.00 178.83 176.99 3kfd s GLU 59 N -3.87 3.45 0.42 1.46 2.02 -0.71 -4.45 118.70 117.02 3kfd s GLU 59 Ca -0.01 1.93 0.01 0.00 0.02 0.00 0.00 54.97 56.91 3kfd s GLU 59 Cb 0.11 -2.29 -0.00 0.00 0.10 0.00 0.00 34.13 32.05 3kfd s GLU 59 CO 0.49 -0.85 0.03 1.33 0.02 0.00 0.00 175.26 176.29 3kfd n VAL 60 N -0.82 0.00 -3.14 2.63 0.24 0.02 -4.70 118.33 112.55 3kfd n VAL 60 Ca 0.09 -2.07 -0.34 0.00 -2.04 0.00 0.00 64.34 59.98 3kfd n VAL 60 Cb 0.47 0.50 -0.06 0.00 -1.47 0.00 0.00 33.84 33.29 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 -1.77 0.05 -0.10 0.00 1.01 -0.21 -2.99 120.40 116.39 3kfd s VAL 62 Ca 0.49 -0.38 -0.04 0.00 0.00 0.00 0.00 61.98 62.05 3kfd s VAL 62 Cb -0.13 -0.31 0.05 0.00 0.00 0.00 0.00 36.38 35.99 3kfd s VAL 62 CO 0.19 -0.21 0.20 0.00 0.00 0.00 0.00 175.10 175.28 3kfd s ALA 63 N -0.69 -0.31 -0.04 5.51 0.00 -1.01 -2.04 121.76 123.18 3kfd s ALA 63 Ca -0.08 0.70 -0.00 0.00 0.00 0.00 0.00 51.96 52.58 3kfd s ALA 63 Cb -0.05 -0.89 -0.03 0.00 0.00 0.00 0.00 23.12 22.15 3kfd s ALA 63 CO 0.01 -0.59 0.01 0.08 0.00 0.00 0.00 175.76 175.26 3kfd s VAL 64 N 2.34 4.25 -0.10 0.00 1.01 -0.31 -2.39 120.40 125.20 3kfd s VAL 64 Ca 0.02 -0.43 0.02 0.00 0.00 0.00 0.00 61.98 61.59 3kfd s VAL 64 Cb -0.12 -2.85 0.02 0.00 0.00 0.00 0.00 36.38 33.43 3kfd s VAL 64 CO -0.07 0.48 -0.14 0.86 0.00 0.00 0.00 175.10 176.24 3kfd s TRP 65 N -1.00 1.80 0.01 5.22 -0.00 0.91 -1.59 118.94 124.28 3kfd s TRP 65 Ca 0.17 -0.81 0.00 0.00 -0.00 0.00 0.00 56.10 55.46 3kfd s TRP 65 Cb -0.11 -1.32 -0.01 0.00 -0.00 0.00 0.00 33.47 32.03 3kfd s TRP 65 CO 0.07 -0.43 -0.01 1.03 -0.00 0.00 0.00 176.95 177.60 3kfd s ARG 66 N 1.00 0.12 -0.41 5.86 0.52 -1.22 -1.34 118.95 123.47 3kfd s ARG 66 Ca -0.07 -0.19 0.04 0.00 -0.52 0.00 0.00 55.73 54.98 3kfd s ARG 66 Cb -0.15 0.00 0.17 0.00 0.52 0.00 0.00 34.95 35.49 3kfd s ARG 66 CO -0.01 -0.01 0.41 0.21 0.02 0.00 0.00 175.30 175.92 3kfd s LYS 67 N -0.44 0.80 0.00 3.54 2.20 -1.24 -0.55 119.74 124.05 3kfd s LYS 67 Ca -0.05 -1.39 0.00 0.00 -0.36 0.00 0.00 55.97 54.18 3kfd s LYS 67 Cb -0.03 -0.91 0.00 0.00 -1.51 0.00 0.00 37.83 35.38 3kfd s LYS 67 CO -0.00 -1.29 0.85 0.27 -0.36 0.00 0.00 175.35 174.82 3kfd n ASN 68 N 3.50 0.00 0.14 1.43 6.94 -1.25 -3.70 115.26 122.30 3kfd n ASN 68 Ca 0.19 0.85 0.00 0.00 -0.02 0.00 0.00 54.58 55.61 3kfd n ASN 68 Cb 0.47 -0.35 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 -1.62 -0.58 -1.04 0.53 9.92 -1.26 -4.60 116.55 117.90 3kfd n ASP 69 Ca 0.00 0.47 -0.03 0.00 -0.53 0.00 0.00 54.79 54.70 3kfd n ASP 69 Cb 0.00 0.73 0.15 0.00 -0.64 0.00 0.00 41.12 41.36 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 -3.34 2.21 -4.00 -1.24 -0.00 -1.26 -5.04 120.64 107.97 3kfd n GLU 70 Ca 0.00 -3.57 0.03 0.00 -0.00 0.00 0.00 57.16 53.62 3kfd n GLU 70 Cb 0.00 -1.82 0.01 0.00 -0.00 0.00 0.00 31.44 29.63 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 -3.35 0.00 -0.02 -1.84 2.20 -1.26 -5.17 114.94 105.50 3kfd s ASN 71 Ca 0.42 -0.18 0.00 0.00 -0.94 0.00 0.00 52.86 52.16 3kfd s ASN 71 Cb 0.38 0.13 0.02 0.00 -2.00 0.00 0.00 41.25 39.78 3kfd s ASN 71 CO -0.04 -0.26 0.00 -0.63 -2.94 0.00 0.00 177.10 173.24 3kfd s ILE 72 N -2.02 0.13 0.46 0.54 1.01 -1.26 -3.97 121.20 116.09 3kfd s ILE 72 Ca 0.30 0.08 0.07 0.00 0.00 0.00 0.00 60.65 61.10 3kfd s ILE 72 Cb -0.01 -0.21 -0.00 0.00 0.01 0.00 0.00 42.46 42.25 3kfd s ILE 72 CO -0.01 0.12 0.37 0.42 0.00 0.00 0.00 174.94 175.84 3kfd s THR 73 N 0.83 2.26 -0.29 2.92 -4.23 0.28 -1.10 115.64 116.31 3kfd s THR 73 Ca -0.08 -1.44 0.01 0.00 -1.18 0.00 0.00 61.69 59.00 3kfd s THR 73 Cb -0.11 -2.69 0.20 0.00 1.34 0.00 0.00 72.50 71.23 3kfd s THR 73 CO -0.02 0.00 0.73 -0.22 -0.54 0.00 0.00 174.62 174.57 3kfd s LEU 74 N -4.16 -1.27 0.02 4.79 2.96 0.11 -3.41 118.68 117.73 3kfd s LEU 74 Ca 0.43 0.15 -0.14 0.00 -0.22 0.00 0.00 54.13 54.35 3kfd s LEU 74 Cb -0.02 1.81 -0.06 0.00 0.50 0.00 0.00 46.19 48.42 3kfd s LEU 74 CO 0.25 -0.23 0.42 -0.70 -1.32 0.00 0.00 176.35 174.77 3kfd s GLU 75 N 2.87 3.89 -0.15 1.98 2.12 -0.62 -1.70 118.70 127.09 3kfd s GLU 75 Ca 0.15 0.38 -0.04 0.00 0.36 0.00 0.00 54.97 55.82 3kfd s GLU 75 Cb -0.08 -3.16 0.07 0.00 0.26 0.00 0.00 34.13 31.22 3kfd s GLU 75 CO -0.25 0.66 0.15 0.95 -0.54 0.00 0.00 175.26 176.23 3kfd s THR 76 N -1.16 -0.22 0.34 -1.70 -4.23 -1.04 -1.16 115.64 106.46 3kfd s THR 76 Ca 0.26 0.04 -0.05 0.00 -1.18 0.00 0.00 61.69 60.77 3kfd s THR 76 Cb -0.16 -0.50 0.01 0.00 1.34 0.00 0.00 72.50 73.19 3kfd s THR 76 CO 0.15 -0.10 0.50 0.68 -0.54 0.00 0.00 174.62 175.31 3kfd s VAL 77 N 2.25 0.00 0.44 2.29 -7.23 -0.86 -0.99 120.40 116.30 3kfd s VAL 77 Ca 0.04 -1.52 0.02 0.00 -1.81 0.00 0.00 61.98 58.71 3kfd s VAL 77 Cb -0.14 -2.63 0.00 0.00 0.56 0.00 0.00 36.38 34.17 3kfd s VAL 77 CO -0.09 0.00 0.64 0.00 -0.31 0.00 0.00 175.10 175.35 3kfd s HIS 79 N -2.50 -0.11 -0.20 0.00 5.04 -0.14 -4.84 115.29 112.54 3kfd s HIS 79 Ca 0.50 0.25 -0.29 0.00 -1.54 0.00 0.00 55.06 53.98 3kfd s HIS 79 Cb -0.10 0.26 -0.02 0.00 0.04 0.00 0.00 32.58 32.76 3kfd s HIS 79 CO 0.36 -0.06 1.49 0.34 -2.34 0.00 0.00 174.74 174.54 3kfd s ASP 80 N 0.60 6.60 0.60 9.88 -1.08 -1.26 -0.80 116.67 131.20 3kfd s ASP 80 Ca -0.01 1.66 0.29 0.00 -0.52 0.00 0.00 52.55 53.96 3kfd s ASP 80 Cb -0.04 -2.53 1.49 0.00 -1.46 0.00 0.00 42.92 40.37 3kfd s ASP 80 CO -0.12 -1.07 1.90 1.55 0.52 0.00 0.00 175.17 177.95 3kfd h PRO 81 N 9.74 0.00 -0.25 4.34 0.13 -1.95 -2.16 132.00 141.84 3kfd h PRO 81 Ca -0.32 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 64.85 3kfd h PRO 81 Cb 1.14 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.23 3kfd h PRO 81 CO 0.99 0.00 0.04 0.87 -0.23 0.00 0.00 178.00 179.67 3kfd h LYS 82 N 0.00 0.12 -7.29 0.86 1.57 -1.93 -3.37 116.57 106.53 3kfd h LYS 82 Ca 0.19 -0.01 -0.52 0.00 -1.87 0.00 0.00 60.65 58.45 3kfd h LYS 82 Cb 1.13 -0.03 0.15 0.00 0.08 0.00 0.00 32.23 33.55 3kfd h LYS 82 CO -0.00 0.08 0.30 -0.51 -0.57 0.00 0.00 179.45 178.75 3kfd s LEU 83 N -10.34 3.01 -1.14 2.94 1.43 -0.82 -4.94 118.68 108.83 3kfd s LEU 83 Ca -0.13 1.94 -0.03 0.00 -1.03 0.00 0.00 54.13 54.88 3kfd s LEU 83 Cb 0.11 -4.54 0.25 0.00 0.03 0.00 0.00 46.19 42.03 3kfd s LEU 83 CO 0.69 -2.29 1.98 -2.65 0.23 0.00 0.00 176.35 174.31 3kfd n PRO 84 N -3.62 4.98 -1.44 1.29 -0.02 -1.26 -4.35 135.00 130.58 3kfd n PRO 84 Ca 0.10 -4.20 -0.59 0.00 -2.02 0.00 0.00 63.50 56.78 3kfd n PRO 84 Cb 0.53 -2.55 -0.10 0.00 -0.02 0.00 0.00 33.50 31.35 3kfd n PRO 84 CO 0.00 0.00 0.00 0.98 1.98 0.00 0.00 175.50 178.46 3kfd n TYR 85 N 0.88 1.48 -3.26 6.00 9.36 -1.24 -1.25 117.16 129.12 3kfd n TYR 85 Ca 0.49 0.70 -0.14 0.00 3.32 0.00 0.00 57.90 62.28 3kfd n TYR 85 Cb 0.27 -2.35 0.05 0.00 -0.63 0.00 0.00 39.34 36.68 3kfd n TYR 85 CO 0.00 0.00 0.00 0.72 0.22 0.00 0.00 176.86 177.80 3kfd n HIS 86 N 7.13 -2.52 -4.10 2.98 8.25 -1.26 -2.99 115.22 122.71 3kfd n HIS 86 Ca 0.44 0.88 -0.32 0.00 -0.26 0.00 0.00 57.72 58.46 3kfd n HIS 86 Cb 0.04 -4.04 -0.08 0.00 1.12 0.00 0.00 29.99 27.03 3kfd n HIS 86 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3kfd n ASP 87 N -2.85 -0.44 -3.18 0.41 2.03 -0.38 -4.87 116.55 107.26 3kfd n ASP 87 Ca -0.06 -1.09 0.01 0.00 0.52 0.00 0.00 54.79 54.17 3kfd n ASP 87 Cb 0.59 -1.37 -0.01 0.00 -0.72 0.00 0.00 41.12 39.61 3kfd n ASP 87 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 3kfd s PHE 88 N -3.53 -1.70 0.05 -0.67 0.08 -1.16 -5.12 117.98 105.93 3kfd s PHE 88 Ca 0.38 0.92 -0.32 0.00 0.12 0.00 0.00 56.93 58.03 3kfd s PHE 88 Cb -0.22 0.23 -0.11 0.00 -0.57 0.00 0.00 43.02 42.35 3kfd s PHE 88 CO 0.88 -1.07 1.85 -0.89 -0.10 0.00 0.00 175.22 175.88 3kfd n ILE 89 N 5.37 0.47 -1.51 0.64 2.08 -1.26 -3.65 119.36 121.50 3kfd n ILE 89 Ca 0.04 -0.08 -0.43 0.00 0.56 0.00 0.00 62.75 62.84 3kfd n ILE 89 Cb 0.53 -2.02 -0.07 0.00 -0.75 0.00 0.00 39.64 37.33 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 6.05 1.92 0.17 1.39 4.77 -1.26 -4.83 117.00 125.21 3kfd n LEU 90 Ca 0.20 0.01 -0.10 0.00 -0.03 0.00 0.00 56.01 56.09 3kfd n LEU 90 Cb 0.35 -1.34 -0.05 0.00 -2.33 0.00 0.00 43.42 40.05 3kfd n LEU 90 CO 0.68 -1.04 0.28 -0.33 -1.33 0.00 0.00 177.39 175.65 3kfd h GLU 91 N 15.21 -0.49 -1.98 3.23 3.07 -1.94 -3.33 114.58 128.36 3kfd h GLU 91 Ca -0.23 0.03 -0.66 0.00 -0.50 0.00 0.00 59.36 58.00 3kfd h GLU 91 Cb 1.29 0.11 -0.23 0.00 -0.84 0.00 0.00 28.75 29.08 3kfd h GLU 91 CO 1.14 -0.25 0.80 -0.40 -1.40 0.00 0.00 179.01 178.91 3kfd n ASP 92 N -5.12 7.13 0.28 1.42 5.75 -1.26 -4.62 116.55 120.14 3kfd n ASP 92 Ca -0.07 -3.59 0.18 0.00 -0.01 0.00 0.00 54.79 51.29 3kfd n ASP 92 Cb 0.24 -1.13 0.75 0.00 -1.03 0.00 0.00 41.12 39.95 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 2.96 1.00 -0.13 2.12 0.00 -1.85 -2.21 119.26 121.15 3kfd h ALA 93 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.41 3kfd h ALA 93 Cb 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.10 3kfd h ALA 93 CO 1.22 0.00 0.00 0.00 0.00 0.00 0.00 179.25 180.47 3kfd n ALA 94 N -2.07 2.44 -1.77 0.00 0.00 -1.26 -3.41 120.51 114.44 3kfd n ALA 94 Ca 0.00 -0.76 -0.37 0.00 0.00 0.00 0.00 53.44 52.31 3kfd n ALA 94 Cb 0.27 -0.69 0.00 0.00 0.00 0.00 0.00 19.45 19.03 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 -1.55 5.93 0.02 0.00 0.15 -0.83 -4.56 113.70 112.86 3kfd s SER 95 Ca 0.26 2.42 -0.25 0.00 0.70 0.00 0.00 55.95 59.08 3kfd s SER 95 Cb 0.18 -2.61 -0.18 0.00 -1.71 0.00 0.00 66.02 61.69 3kfd s SER 95 CO 0.26 -1.09 1.42 1.55 1.20 0.00 0.00 173.24 176.58 3kfd h PRO 96 N 1.88 -0.07 -6.52 5.44 0.13 -1.89 -0.30 132.00 130.66 3kfd h PRO 96 Ca -0.50 0.00 -0.45 0.00 -0.87 0.00 0.00 66.00 64.19 3kfd h PRO 96 Cb 1.26 0.02 0.02 0.00 0.13 0.00 0.00 31.00 32.43 3kfd h PRO 96 CO 0.59 0.23 -0.20 0.15 -0.23 0.00 0.00 178.00 178.55 3kfd s LYS 97 N -4.96 2.62 -1.16 0.86 1.02 -1.26 -4.27 119.74 112.59 3kfd s LYS 97 Ca -0.15 -1.41 -0.09 0.00 0.02 0.00 0.00 55.97 54.35 3kfd s LYS 97 Cb 0.03 -2.71 0.24 0.00 -0.52 0.00 0.00 37.83 34.88 3kfd s LYS 97 CO 0.65 -0.51 1.42 0.00 -0.92 0.00 0.00 175.35 176.00 3kfd s ILE 99 N -0.80 3.27 -0.91 0.00 -4.36 -1.26 -2.51 121.20 114.62 3kfd s ILE 99 Ca 0.35 0.22 -0.25 0.00 -0.26 0.00 0.00 60.65 60.71 3kfd s ILE 99 Cb -0.01 -3.50 -0.09 0.00 1.25 0.00 0.00 42.46 40.10 3kfd s ILE 99 CO 0.00 -0.42 2.11 -0.04 0.24 0.00 0.00 174.94 176.84 3kfd s MET 100 N 6.77 2.13 0.51 0.37 -1.94 -0.70 -4.54 119.30 121.90 3kfd s MET 100 Ca 0.83 -0.13 -0.07 0.00 -1.71 0.00 0.00 55.69 54.61 3kfd s MET 100 Cb -0.20 -4.98 -0.04 0.00 2.01 0.00 0.00 34.83 31.62 3kfd s MET 100 CO 0.28 -3.95 0.84 0.15 -0.01 0.00 0.00 175.02 172.33 3kfd s LYS 101 N 7.69 3.56 0.18 2.03 1.02 -0.88 -4.61 119.74 128.72 3kfd s LYS 101 Ca 0.78 0.33 0.06 0.00 0.02 0.00 0.00 55.97 57.16 3kfd s LYS 101 Cb -0.08 -2.31 -0.04 0.00 -0.52 0.00 0.00 37.83 34.89 3kfd s LYS 101 CO 0.05 -0.29 0.11 -2.00 -0.92 0.00 0.00 175.35 172.30 3kfd s GLU 102 N -4.85 2.78 -0.08 1.68 2.12 -1.26 -1.40 118.70 117.70 3kfd s GLU 102 Ca 0.49 -0.96 -0.04 0.00 0.36 0.00 0.00 54.97 54.82 3kfd s GLU 102 Cb -0.10 -2.56 0.04 0.00 0.26 0.00 0.00 34.13 31.76 3kfd s GLU 102 CO 0.47 0.46 0.18 0.15 -0.54 0.00 0.00 175.26 175.98 3kfd s LYS 103 N -3.19 0.14 -0.08 4.30 1.02 0.11 -4.90 119.74 117.14 3kfd s LYS 103 Ca 0.30 0.39 -0.29 0.00 0.02 0.00 0.00 55.97 56.40 3kfd s LYS 103 Cb -0.09 -0.12 -0.02 0.00 -0.52 0.00 0.00 37.83 37.07 3kfd s LYS 103 CO 0.22 -0.14 0.95 0.15 -0.92 0.00 0.00 175.35 175.62 3kfd s LYS 104 N 1.03 4.44 0.00 1.68 1.02 -1.26 -3.56 119.74 123.10 3kfd s LYS 104 Ca -0.08 1.31 0.00 0.00 0.02 0.00 0.00 55.97 57.23 3kfd s LYS 104 Cb -0.10 -3.52 -0.00 0.00 -0.52 0.00 0.00 37.83 33.69 3kfd s LYS 104 CO -0.06 -0.22 -0.02 0.15 -0.92 0.00 0.00 175.35 174.29 3kfd s LYS 105 N 1.67 0.13 0.01 1.68 -0.14 -1.26 -5.03 119.74 116.79 3kfd s LYS 105 Ca 0.47 -0.12 -0.32 0.00 -1.36 0.00 0.00 55.97 54.65 3kfd s LYS 105 Cb -0.19 -0.08 -0.10 0.00 -1.68 0.00 0.00 37.83 35.78 3kfd s LYS 105 CO 0.20 0.02 1.93 -0.35 -0.76 0.00 0.00 175.35 176.39 3kfd n PRO 106 N 2.86 2.64 -1.71 -1.68 -0.04 -1.26 -2.67 135.00 133.15 3kfd n PRO 106 Ca -0.14 0.97 -0.10 0.00 -0.04 0.00 0.00 63.50 64.19 3kfd n PRO 106 Cb 0.59 -2.88 -0.03 0.00 -0.04 0.00 0.00 33.50 31.14 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 4.47 0.60 3.59 0.55 0.00 -1.26 -4.99 105.19 108.14 3kfd n GLY 107 Ca 0.21 -0.53 -0.11 0.00 0.00 0.00 0.00 46.02 45.59 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 -3.61 0.62 0.31 1.61 -1.05 -1.09 -4.74 118.70 110.75 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 0.29 -0.10 0.00 -0.44 0.00 0.00 34.13 33.89 3kfd s GLU 108 CO 0.00 -0.17 0.87 0.95 0.95 0.00 0.00 175.26 177.86 3kfd s THR 109 N -0.81 4.36 -0.28 1.83 -4.23 -1.24 -3.98 115.64 111.29 3kfd s THR 109 Ca -0.02 1.59 -0.03 0.00 -1.18 0.00 0.00 61.69 62.05 3kfd s THR 109 Cb -0.01 -3.90 0.10 0.00 1.34 0.00 0.00 72.50 70.03 3kfd s THR 109 CO 0.01 0.08 0.17 0.12 -0.54 0.00 0.00 174.62 174.46 3kfd s PHE 110 N -1.68 0.12 -0.18 3.99 2.19 -1.23 -3.70 117.98 117.47 3kfd s PHE 110 Ca 0.50 -0.64 -0.05 0.00 0.33 0.00 0.00 56.93 57.07 3kfd s PHE 110 Cb -0.16 -0.77 -0.03 0.00 -1.31 0.00 0.00 43.02 40.75 3kfd s PHE 110 CO 0.21 -0.82 -0.00 -0.06 1.83 0.00 0.00 175.22 176.38 3kfd s PHE 111 N 2.17 3.07 0.08 10.12 0.40 -0.45 0.10 117.98 133.46 3kfd s PHE 111 Ca 0.08 -0.32 0.03 0.00 -0.60 0.00 0.00 56.93 56.12 3kfd s PHE 111 Cb -0.16 -2.04 -0.03 0.00 0.51 0.00 0.00 43.02 41.30 3kfd s PHE 111 CO -0.33 -0.12 -0.10 1.41 0.70 0.00 0.00 175.22 176.78 3kfd s MET 112 N 0.71 0.75 0.17 0.44 1.75 -0.49 -0.06 119.30 122.56 3kfd s MET 112 Ca -0.00 -1.03 -0.17 0.00 -1.25 0.00 0.00 55.69 53.24 3kfd s MET 112 Cb -0.14 -0.49 0.03 0.00 2.84 0.00 0.00 34.83 37.07 3kfd s MET 112 CO 0.02 0.08 0.49 0.00 -0.65 0.00 0.00 175.02 174.96 3kfd s SER 114 N -2.84 0.01 0.14 0.00 1.04 -1.26 -2.41 113.70 108.38 3kfd s SER 114 Ca 0.07 -0.98 -0.24 0.00 0.48 0.00 0.00 55.95 55.27 3kfd s SER 114 Cb -0.00 0.61 0.08 0.00 0.10 0.00 0.00 66.02 66.81 3kfd s SER 114 CO -0.06 -1.19 1.07 0.00 0.98 0.00 0.00 173.24 174.03 3kfd n SER 116 N -1.00 0.79 -4.86 0.00 3.41 -0.12 -3.06 113.62 108.78 3kfd n SER 116 Ca -0.03 -1.20 -0.22 0.00 -0.26 0.00 0.00 58.87 57.16 3kfd n SER 116 Cb 0.60 0.00 0.07 0.00 -0.26 0.00 0.00 64.21 64.62 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 -0.20 4.87 0.15 4.04 1.04 -1.26 -4.99 113.70 117.35 3kfd s SER 117 Ca 0.00 -0.35 -0.27 0.00 0.48 0.00 0.00 55.95 55.81 3kfd s SER 117 Cb 0.00 -0.27 -0.07 0.00 0.10 0.00 0.00 66.02 65.78 3kfd s SER 117 CO 0.00 -1.46 0.84 -1.81 0.98 0.00 0.00 173.24 171.79 3kfd s ASP 118 N -4.60 7.44 -1.42 7.02 1.01 -1.26 -3.66 116.67 121.19 3kfd s ASP 118 Ca 0.62 1.70 0.00 0.00 0.71 0.00 0.00 52.55 55.58 3kfd s ASP 118 Cb -0.07 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.32 3kfd s ASP 118 CO 0.41 0.11 0.00 -0.62 0.21 0.00 0.00 175.17 175.28 3kfd n GLU 119 N 2.01 -1.81 0.08 8.23 1.02 -0.49 -4.85 120.64 124.83 3kfd n GLU 119 Ca -0.03 0.80 -0.02 0.00 -0.02 0.00 0.00 57.16 57.89 3kfd n GLU 119 Cb 0.49 -5.31 0.22 0.00 -0.02 0.00 0.00 31.44 26.81 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 -4.05 0.00 0.09 0.00 6.94 -1.26 -3.11 115.26 113.87 3kfd n ASN 121 Ca -0.01 -1.84 0.02 0.00 -0.02 0.00 0.00 54.58 52.73 3kfd n ASN 121 Cb 0.46 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 37.86 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 -3.69 0.53 1.82 -1.90 -3.44 116.42 109.74 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 -0.38 0.00 0.68 0.00 0.00 39.33 39.63 3kfd h ASP 122 CO 0.00 0.50 -0.77 0.21 -1.61 0.00 0.00 179.24 177.57 3kfd s ASN 123 N -6.06 4.29 0.21 2.28 3.84 -1.18 -1.35 114.94 116.98 3kfd s ASN 123 Ca 0.00 -1.53 -0.21 0.00 0.21 0.00 0.00 52.86 51.33 3kfd s ASN 123 Cb 0.08 -1.39 -0.08 0.00 -0.55 0.00 0.00 41.25 39.31 3kfd s ASN 123 CO 0.78 -0.27 0.75 0.27 -2.79 0.00 0.00 177.10 175.84 3kfd s ILE 124 N 1.19 4.50 -0.54 -5.21 -4.36 -1.19 -4.41 121.20 111.19 3kfd s ILE 124 Ca -0.02 1.42 0.04 0.00 -0.26 0.00 0.00 60.65 61.83 3kfd s ILE 124 Cb -0.19 -3.93 0.15 0.00 1.25 0.00 0.00 42.46 39.74 3kfd s ILE 124 CO -0.08 0.28 0.34 -0.63 0.24 0.00 0.00 174.94 175.10 3kfd s ILE 125 N -1.43 1.91 -1.75 8.37 1.09 -1.04 -3.67 121.20 124.67 3kfd s ILE 125 Ca 0.41 -3.27 0.00 0.00 -1.10 0.00 0.00 60.65 56.70 3kfd s ILE 125 Cb -0.18 -2.30 0.00 0.00 -1.06 0.00 0.00 42.46 38.92 3kfd s ILE 125 CO 0.22 -0.97 0.44 0.49 -0.10 0.00 0.00 174.94 175.02