#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 1.99 -0.38 0.00 1.01 -1.26 -5.11 120.40 116.66 3kfd s VAL 22 Ca 0.00 -1.25 -0.02 0.00 0.00 0.00 0.00 61.98 60.71 3kfd s VAL 22 Cb 0.00 -1.69 0.10 0.00 0.00 0.00 0.00 36.38 34.79 3kfd s VAL 22 CO 0.00 0.40 0.15 -0.54 0.00 0.00 0.00 175.10 175.11 3kfd s LYS 23 N -1.01 2.00 0.17 2.72 1.02 -1.26 -5.09 119.74 118.28 3kfd s LYS 23 Ca 0.10 -1.74 -0.13 0.00 0.02 0.00 0.00 55.97 54.22 3kfd s LYS 23 Cb -0.10 -3.47 -0.07 0.00 -0.52 0.00 0.00 37.83 33.67 3kfd s LYS 23 CO 0.01 -0.98 0.55 -0.06 -0.92 0.00 0.00 175.35 173.95 3kfd s PHE 24 N 1.13 3.56 0.33 3.18 0.40 -1.26 -4.81 117.98 120.51 3kfd s PHE 24 Ca 0.07 1.03 -0.29 0.00 -0.60 0.00 0.00 56.93 57.14 3kfd s PHE 24 Cb -0.22 -2.35 -0.10 0.00 0.51 0.00 0.00 43.02 40.86 3kfd s PHE 24 CO -0.04 0.39 1.29 -1.25 0.70 0.00 0.00 175.22 176.30 3kfd s PRO 25 N -2.16 4.35 0.46 0.24 0.04 -1.26 -4.91 135.00 131.75 3kfd s PRO 25 Ca 0.40 2.17 0.08 0.00 0.04 0.00 0.00 61.00 63.70 3kfd s PRO 25 Cb -0.14 -3.05 0.03 0.00 0.04 0.00 0.00 34.50 31.37 3kfd s PRO 25 CO 0.20 -0.18 0.61 1.14 0.04 0.00 0.00 177.00 178.81 3kfd s GLN 26 N -1.81 2.68 0.02 4.56 -2.07 -1.26 -4.83 119.66 116.97 3kfd s GLN 26 Ca 0.49 -1.36 -0.18 0.00 -1.82 0.00 0.00 55.36 52.49 3kfd s GLN 26 Cb -0.39 -2.70 -0.06 0.00 -1.09 0.00 0.00 33.01 28.77 3kfd s GLN 26 CO 0.52 -0.41 0.51 -0.51 -1.32 0.00 0.00 175.29 174.08 3kfd s LEU 27 N -4.41 4.48 0.03 2.60 1.43 -1.26 -2.90 118.68 118.65 3kfd s LEU 27 Ca 0.56 1.12 -0.03 0.00 -1.03 0.00 0.00 54.13 54.75 3kfd s LEU 27 Cb -0.09 -2.78 -0.02 0.00 0.03 0.00 0.00 46.19 43.33 3kfd s LEU 27 CO 0.34 0.25 0.04 0.00 0.23 0.00 0.00 176.35 177.20 3kfd s LYS 29 N -2.46 4.15 -0.41 0.00 -0.14 -1.26 -1.61 119.74 118.00 3kfd s LYS 29 Ca -0.06 2.00 0.08 0.00 -1.36 0.00 0.00 55.97 56.63 3kfd s LYS 29 Cb -0.02 -2.83 0.29 0.00 -1.68 0.00 0.00 37.83 33.59 3kfd s LYS 29 CO -0.04 -0.29 0.74 0.34 -0.76 0.00 0.00 175.35 175.34 3kfd n PHE 30 N 0.34 -1.14 0.30 3.18 -0.00 -0.81 -2.97 117.46 116.35 3kfd n PHE 30 Ca 0.03 -3.08 0.08 0.00 -0.00 0.00 0.00 57.45 54.48 3kfd n PHE 30 Cb 0.45 0.28 0.13 0.00 -0.00 0.00 0.00 39.48 40.34 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 0.95 0.00 -4.55 0.00 8.00 -0.84 -4.48 116.55 115.62 3kfd n ASP 32 Ca 0.13 0.00 -0.40 0.00 0.71 0.00 0.00 54.79 55.22 3kfd n ASP 32 Cb 0.45 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.45 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 5.20 0.13 2.53 1.01 -1.26 -1.98 120.40 126.03 3kfd s VAL 33 Ca 0.00 0.09 0.08 0.00 0.00 0.00 0.00 61.98 62.15 3kfd s VAL 33 Cb 0.00 -3.76 -0.04 0.00 0.00 0.00 0.00 36.38 32.58 3kfd s VAL 33 CO 0.00 -0.02 -0.18 -0.13 0.00 0.00 0.00 175.10 174.77 3kfd s ARG 34 N 1.96 1.16 0.30 2.72 1.81 -0.73 -4.98 118.95 121.19 3kfd s ARG 34 Ca 0.11 -1.27 -0.30 0.00 -1.72 0.00 0.00 55.73 52.55 3kfd s ARG 34 Cb -0.16 -1.25 -0.11 0.00 -0.45 0.00 0.00 34.95 32.98 3kfd s ARG 34 CO 0.11 0.26 1.53 -0.06 -0.68 0.00 0.00 175.30 176.46 3kfd s PHE 35 N -1.74 2.80 0.51 -0.53 0.08 -1.26 -1.94 117.98 115.90 3kfd s PHE 35 Ca 0.11 0.94 0.01 0.00 0.12 0.00 0.00 56.93 58.10 3kfd s PHE 35 Cb -0.07 -3.99 -0.01 0.00 -0.57 0.00 0.00 43.02 38.38 3kfd s PHE 35 CO 0.05 -3.19 0.00 0.45 -0.10 0.00 0.00 175.22 172.43 3kfd s SER 36 N 0.30 4.11 0.00 1.36 0.15 -0.56 -4.82 113.70 114.24 3kfd s SER 36 Ca 0.60 -1.65 0.00 0.00 0.70 0.00 0.00 55.95 55.60 3kfd s SER 36 Cb -0.46 0.51 0.00 0.00 -1.71 0.00 0.00 66.02 64.36 3kfd s SER 36 CO 0.50 -0.85 0.08 0.35 1.20 0.00 0.00 173.24 174.52 3kfd n THR 37 N -1.25 0.00 -1.94 6.45 -2.24 -1.26 -4.64 114.28 109.40 3kfd n THR 37 Ca -0.19 -0.11 -0.42 0.00 -2.27 0.00 0.00 64.05 61.06 3kfd n THR 37 Cb 0.67 1.53 -0.03 0.00 -2.10 0.00 0.00 70.33 70.40 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 1.78 -0.34 -0.93 0.00 2.15 -1.26 -4.98 116.67 113.09 3kfd s ASP 39 Ca 0.72 0.20 -0.09 0.00 0.43 0.00 0.00 52.55 53.81 3kfd s ASP 39 Cb -0.42 0.31 0.08 0.00 -0.30 0.00 0.00 42.92 42.60 3kfd s ASP 39 CO 0.32 -0.43 0.29 0.59 -0.17 0.00 0.00 175.17 175.77 3kfd n ASN 40 N 0.27 -2.15 -4.37 -0.34 4.13 -1.26 -4.91 115.26 106.63 3kfd n ASN 40 Ca -0.08 -0.23 -0.25 0.00 1.68 0.00 0.00 54.58 55.70 3kfd n ASN 40 Cb 0.59 -1.88 -0.12 0.00 -1.54 0.00 0.00 39.78 36.84 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 -5.88 1.38 0.42 3.52 -0.21 -1.26 -5.02 119.66 112.62 3kfd s GLN 41 Ca 0.33 -1.44 0.20 0.00 0.02 0.00 0.00 55.36 54.46 3kfd s GLN 41 Cb -0.19 -1.59 0.93 0.00 1.00 0.00 0.00 33.01 33.16 3kfd s GLN 41 CO 0.41 0.34 1.87 0.87 -2.12 0.00 0.00 175.29 176.66 3kfd h LYS 42 N 3.30 0.00 -1.63 2.91 1.57 -1.93 -3.45 116.57 117.35 3kfd h LYS 42 Ca -0.45 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.39 3kfd h LYS 42 Cb 1.20 0.00 -0.26 0.00 0.08 0.00 0.00 32.23 33.26 3kfd h LYS 42 CO 0.48 0.29 0.42 -1.54 -0.57 0.00 0.00 179.45 178.53 3kfd s SER 43 N -6.51 -0.48 0.40 0.86 1.04 -1.26 -1.50 113.70 106.25 3kfd s SER 43 Ca -0.02 0.92 0.07 0.00 0.48 0.00 0.00 55.95 57.40 3kfd s SER 43 Cb 0.13 0.95 -0.07 0.00 0.10 0.00 0.00 66.02 67.12 3kfd s SER 43 CO 0.67 -0.16 0.04 0.00 0.98 0.00 0.00 173.24 174.77 3kfd s MET 45 N -3.74 1.97 0.00 0.00 1.75 -1.26 -2.60 119.30 115.41 3kfd s MET 45 Ca 0.36 -2.62 0.00 0.00 -1.25 0.00 0.00 55.69 52.18 3kfd s MET 45 Cb 0.08 -3.30 0.00 0.00 2.84 0.00 0.00 34.83 34.45 3kfd s MET 45 CO 0.19 -1.11 0.00 0.45 -0.65 0.00 0.00 175.02 173.90 3kfd n SER 46 N 3.10 0.00 -3.92 1.11 2.88 -0.50 -4.75 113.62 111.54 3kfd n SER 46 Ca 0.05 0.00 -0.38 0.00 -1.33 0.00 0.00 58.87 57.22 3kfd n SER 46 Cb 0.32 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.80 3kfd n SER 46 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 3kfd n ASN 47 N -2.56 -3.94 -4.66 -3.46 0.23 -1.26 -4.97 115.26 94.63 3kfd n ASN 47 Ca 0.00 -1.16 -0.38 0.00 -0.53 0.00 0.00 54.58 52.51 3kfd n ASN 47 Cb 0.00 -2.50 -0.08 0.00 -2.08 0.00 0.00 39.78 35.12 3kfd n ASN 47 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3kfd n SER 49 N 4.50 2.00 -3.86 0.00 7.64 -1.26 -4.66 113.62 117.98 3kfd n SER 49 Ca -0.10 -2.20 -0.30 0.00 1.01 0.00 0.00 58.87 57.29 3kfd n SER 49 Cb 0.51 -0.53 -0.16 0.00 -1.01 0.00 0.00 64.21 63.02 3kfd n SER 49 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 3kfd s ILE 50 N -1.39 1.26 -0.20 0.44 1.01 -1.26 -5.10 121.20 115.96 3kfd s ILE 50 Ca 0.12 -1.23 -0.06 0.00 0.00 0.00 0.00 60.65 59.48 3kfd s ILE 50 Cb 0.09 -1.70 -0.03 0.00 0.01 0.00 0.00 42.46 40.83 3kfd s ILE 50 CO 0.03 -0.29 0.02 -0.89 0.00 0.00 0.00 174.94 173.81 3kfd s THR 51 N 1.49 4.09 0.17 2.92 2.01 -1.26 -1.93 115.64 123.12 3kfd s THR 51 Ca -0.00 -0.27 0.06 0.00 0.31 0.00 0.00 61.69 61.80 3kfd s THR 51 Cb -0.18 -2.85 -0.04 0.00 0.01 0.00 0.00 72.50 69.43 3kfd s THR 51 CO -0.11 0.42 -0.13 -0.94 -0.69 0.00 0.00 174.62 173.17 3kfd s SER 52 N 1.00 2.22 -0.26 3.53 1.04 -0.63 -4.95 113.70 115.65 3kfd s SER 52 Ca 0.02 -0.98 -0.20 0.00 0.48 0.00 0.00 55.95 55.28 3kfd s SER 52 Cb -0.14 -0.08 -0.02 0.00 0.10 0.00 0.00 66.02 65.87 3kfd s SER 52 CO 0.02 -0.21 0.59 -0.63 0.98 0.00 0.00 173.24 173.99 3kfd s ILE 53 N -2.91 5.01 0.21 -1.02 1.01 -1.26 -1.68 121.20 120.56 3kfd s ILE 53 Ca 0.18 1.05 -0.32 0.00 0.00 0.00 0.00 60.65 61.55 3kfd s ILE 53 Cb -0.01 -3.90 -0.12 0.00 0.01 0.00 0.00 42.46 38.44 3kfd s ILE 53 CO 0.04 0.04 1.67 0.00 0.00 0.00 0.00 174.94 176.69 3kfd h GLU 55 N 6.29 -0.44 -5.76 0.00 5.08 -1.96 -3.39 114.58 114.40 3kfd h GLU 55 Ca -0.44 0.03 -0.60 0.00 -1.00 0.00 0.00 59.36 57.35 3kfd h GLU 55 Cb 1.22 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 30.47 3kfd h GLU 55 CO 0.92 -0.29 0.43 0.15 -1.00 0.00 0.00 179.01 179.22 3kfd s LYS 56 N -5.95 4.14 0.64 2.33 3.01 -1.26 -4.94 119.74 117.71 3kfd s LYS 56 Ca -0.15 0.84 0.33 0.00 -1.01 0.00 0.00 55.97 55.97 3kfd s LYS 56 Cb 0.10 -3.66 1.79 0.00 -1.01 0.00 0.00 37.83 35.05 3kfd s LYS 56 CO 0.65 -0.54 2.06 -1.00 0.51 0.00 0.00 175.35 177.03 3kfd h PRO 57 N 7.78 0.00 0.00 -1.68 0.13 -1.87 -0.29 132.00 136.07 3kfd h PRO 57 Ca -0.24 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.88 3kfd h PRO 57 Cb 1.10 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.22 3kfd h PRO 57 CO 0.87 0.00 -0.67 1.96 -0.23 0.00 0.00 178.00 179.93 3kfd h GLN 58 N 0.00 0.00 -7.09 0.86 7.50 -1.91 -3.37 115.11 111.10 3kfd h GLN 58 Ca 0.04 0.00 -0.48 0.00 0.50 0.00 0.00 58.65 58.71 3kfd h GLN 58 Cb 0.54 0.00 0.21 0.00 0.05 0.00 0.00 27.48 28.28 3kfd h GLN 58 CO -0.00 0.05 -0.11 0.39 -1.50 0.00 0.00 178.83 177.66 3kfd n GLU 59 N -2.87 -1.43 -4.32 1.46 1.02 -0.12 -4.63 120.64 109.75 3kfd n GLU 59 Ca 0.01 -0.37 -0.19 0.00 -0.02 0.00 0.00 57.16 56.58 3kfd n GLU 59 Cb 0.58 -2.16 -0.09 0.00 -0.02 0.00 0.00 31.44 29.75 3kfd n GLU 59 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3kfd s VAL 60 N -2.47 0.14 0.41 2.62 -7.23 0.30 -4.77 120.40 109.39 3kfd s VAL 60 Ca 0.65 -2.00 -0.11 0.00 -1.81 0.00 0.00 61.98 58.71 3kfd s VAL 60 Cb -0.23 -2.48 -0.07 0.00 0.56 0.00 0.00 36.38 34.17 3kfd s VAL 60 CO 0.63 0.00 0.78 0.00 -0.31 0.00 0.00 175.10 176.20 3kfd s VAL 62 N -2.36 0.10 -0.12 0.00 1.01 -0.36 -2.60 120.40 116.07 3kfd s VAL 62 Ca 0.52 -0.81 -0.04 0.00 0.00 0.00 0.00 61.98 61.65 3kfd s VAL 62 Cb -0.10 -0.25 0.06 0.00 0.00 0.00 0.00 36.38 36.09 3kfd s VAL 62 CO 0.30 -0.45 0.14 0.00 0.00 0.00 0.00 175.10 175.10 3kfd s ALA 63 N -1.32 0.03 -0.20 5.51 0.00 -0.41 -2.81 121.76 122.56 3kfd s ALA 63 Ca -0.14 0.22 -0.03 0.00 0.00 0.00 0.00 51.96 52.00 3kfd s ALA 63 Cb -0.09 -0.94 -0.01 0.00 0.00 0.00 0.00 23.12 22.08 3kfd s ALA 63 CO -0.01 -0.84 -0.07 0.08 0.00 0.00 0.00 175.76 174.93 3kfd s VAL 64 N 2.24 3.23 -0.53 0.00 1.01 0.41 -2.10 120.40 124.66 3kfd s VAL 64 Ca 0.04 -0.55 -0.05 0.00 0.00 0.00 0.00 61.98 61.42 3kfd s VAL 64 Cb -0.14 -2.45 0.14 0.00 0.00 0.00 0.00 36.38 33.94 3kfd s VAL 64 CO -0.07 0.45 0.35 0.86 0.00 0.00 0.00 175.10 176.69 3kfd s TRP 65 N 1.28 3.50 -0.41 5.22 -0.00 -0.52 -0.18 118.94 127.83 3kfd s TRP 65 Ca 0.03 -2.42 -0.09 0.00 -0.00 0.00 0.00 56.10 53.63 3kfd s TRP 65 Cb -0.14 -3.30 0.08 0.00 -0.00 0.00 0.00 33.47 30.11 3kfd s TRP 65 CO -0.03 -0.93 0.24 1.03 -0.00 0.00 0.00 176.95 177.27 3kfd s ARG 66 N 0.65 2.57 -0.52 5.86 0.52 -0.43 -2.70 118.95 124.89 3kfd s ARG 66 Ca 0.12 -1.46 -0.18 0.00 -0.52 0.00 0.00 55.73 53.68 3kfd s ARG 66 Cb -0.22 -3.74 0.07 0.00 0.52 0.00 0.00 34.95 31.58 3kfd s ARG 66 CO -0.03 -0.94 0.60 0.21 0.02 0.00 0.00 175.30 175.15 3kfd s LYS 67 N 1.40 3.08 0.00 3.54 2.20 -1.21 -1.85 119.74 126.90 3kfd s LYS 67 Ca 0.03 -1.07 0.00 0.00 -0.36 0.00 0.00 55.97 54.57 3kfd s LYS 67 Cb -0.23 -4.14 0.00 0.00 -1.51 0.00 0.00 37.83 31.95 3kfd s LYS 67 CO 0.02 -1.25 0.00 -1.71 -0.36 0.00 0.00 175.35 172.05 3kfd n ASN 68 N 6.00 0.00 -0.02 1.43 5.15 -0.77 -3.17 115.26 123.88 3kfd n ASN 68 Ca -0.08 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 53.87 3kfd n ASN 68 Cb 0.44 0.00 -0.01 0.00 -0.53 0.00 0.00 39.78 39.69 3kfd n ASN 68 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 3kfd n ASP 69 N 0.00 0.54 -0.11 1.20 8.00 -1.26 -4.64 116.55 120.28 3kfd n ASP 69 Ca 0.00 0.11 -0.13 0.00 0.71 0.00 0.00 54.79 55.48 3kfd n ASP 69 Cb 0.00 -0.57 -0.12 0.00 -0.02 0.00 0.00 41.12 40.41 3kfd n ASP 69 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kfd n GLU 70 N -3.04 0.77 -3.54 -1.24 1.02 -1.26 -4.99 120.64 108.36 3kfd n GLU 70 Ca -0.04 0.07 -0.33 0.00 -0.02 0.00 0.00 57.16 56.84 3kfd n GLU 70 Cb 0.14 -1.47 -0.05 0.00 -0.02 0.00 0.00 31.44 30.04 3kfd n GLU 70 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3kfd s ASN 71 N -5.83 6.63 -0.01 1.62 2.20 -1.26 -5.10 114.94 113.19 3kfd s ASN 71 Ca -0.22 0.81 0.07 0.00 -0.94 0.00 0.00 52.86 52.58 3kfd s ASN 71 Cb 0.07 -2.18 -0.02 0.00 -2.00 0.00 0.00 41.25 37.11 3kfd s ASN 71 CO 0.63 0.09 -0.23 -0.63 -2.94 0.00 0.00 177.10 174.01 3kfd s ILE 72 N -1.55 2.34 -0.03 0.54 1.01 -1.26 -1.85 121.20 120.40 3kfd s ILE 72 Ca 0.38 -1.10 0.02 0.00 0.00 0.00 0.00 60.65 59.96 3kfd s ILE 72 Cb -0.13 -1.87 0.00 0.00 0.01 0.00 0.00 42.46 40.47 3kfd s ILE 72 CO 0.20 0.52 -0.09 0.42 0.00 0.00 0.00 174.94 175.98 3kfd s THR 73 N -0.71 0.81 -0.08 2.92 -4.23 -0.77 -1.50 115.64 112.08 3kfd s THR 73 Ca 0.11 -0.37 0.01 0.00 -1.18 0.00 0.00 61.69 60.26 3kfd s THR 73 Cb -0.10 -0.73 -0.03 0.00 1.34 0.00 0.00 72.50 72.98 3kfd s THR 73 CO 0.01 0.26 -0.09 -0.22 -0.54 0.00 0.00 174.62 174.03 3kfd s LEU 74 N 0.23 2.99 -0.13 4.79 2.96 -0.82 -1.31 118.68 127.40 3kfd s LEU 74 Ca -0.04 -0.12 0.01 0.00 -0.22 0.00 0.00 54.13 53.76 3kfd s LEU 74 Cb -0.09 -1.65 0.02 0.00 0.50 0.00 0.00 46.19 44.96 3kfd s LEU 74 CO 0.01 0.31 -0.16 -0.70 -1.32 0.00 0.00 176.35 174.49 3kfd s GLU 75 N -0.49 2.39 -0.14 1.98 2.12 0.75 -1.77 118.70 123.55 3kfd s GLU 75 Ca 0.07 -0.61 0.00 0.00 0.36 0.00 0.00 54.97 54.79 3kfd s GLU 75 Cb -0.12 -2.09 0.02 0.00 0.26 0.00 0.00 34.13 32.20 3kfd s GLU 75 CO 0.02 -0.14 -0.13 0.95 -0.54 0.00 0.00 175.26 175.41 3kfd s THR 76 N 1.21 1.47 0.25 -1.70 -4.23 -0.84 -0.45 115.64 111.35 3kfd s THR 76 Ca -0.01 -0.57 -0.13 0.00 -1.18 0.00 0.00 61.69 59.80 3kfd s THR 76 Cb -0.14 -1.38 -0.00 0.00 1.34 0.00 0.00 72.50 72.31 3kfd s THR 76 CO -0.06 0.44 0.48 0.68 -0.54 0.00 0.00 174.62 175.62 3kfd s VAL 77 N 1.45 0.00 0.19 2.29 -7.23 -1.12 -1.90 120.40 114.08 3kfd s VAL 77 Ca 0.03 -1.41 -0.10 0.00 -1.81 0.00 0.00 61.98 58.69 3kfd s VAL 77 Cb -0.13 -2.21 -0.07 0.00 0.56 0.00 0.00 36.38 34.53 3kfd s VAL 77 CO -0.09 0.00 0.52 0.00 -0.31 0.00 0.00 175.10 175.22 3kfd s HIS 79 N -1.70 -0.66 -0.20 0.00 5.04 -0.13 -4.94 115.29 112.69 3kfd s HIS 79 Ca 0.44 1.53 -0.29 0.00 -1.54 0.00 0.00 55.06 55.19 3kfd s HIS 79 Cb -0.12 0.33 -0.01 0.00 0.04 0.00 0.00 32.58 32.81 3kfd s HIS 79 CO 0.21 -0.37 1.26 0.34 -2.34 0.00 0.00 174.74 173.84 3kfd s ASP 80 N 0.01 6.88 0.55 9.88 -1.08 -1.26 -0.54 116.67 131.11 3kfd s ASP 80 Ca -0.01 1.55 0.27 0.00 -0.52 0.00 0.00 52.55 53.84 3kfd s ASP 80 Cb -0.04 -2.54 1.45 0.00 -1.46 0.00 0.00 42.92 40.33 3kfd s ASP 80 CO 0.00 -0.84 1.97 1.55 0.52 0.00 0.00 175.17 178.38 3kfd h PRO 81 N 8.47 0.00 0.00 4.34 0.13 -1.93 -1.19 132.00 141.83 3kfd h PRO 81 Ca -0.26 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.87 3kfd h PRO 81 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 3kfd h PRO 81 CO 0.99 0.00 0.00 1.63 -0.23 0.00 0.00 178.00 180.39 3kfd n LYS 82 N -4.18 0.37 -4.40 0.86 5.02 -1.26 -4.32 118.16 110.25 3kfd n LYS 82 Ca 0.10 0.04 -0.25 0.00 -2.02 0.00 0.00 58.31 56.18 3kfd n LYS 82 Cb 0.64 -1.50 -0.09 0.00 -0.02 0.00 0.00 35.03 34.06 3kfd n LYS 82 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kfd s LEU 83 N -2.13 2.88 -0.25 -0.35 1.02 -0.45 -5.07 118.68 114.33 3kfd s LEU 83 Ca 0.19 -1.00 -0.12 0.00 0.02 0.00 0.00 54.13 53.21 3kfd s LEU 83 Cb 0.09 -1.28 -0.05 0.00 0.02 0.00 0.00 46.19 44.98 3kfd s LEU 83 CO 0.17 -0.15 0.24 -2.16 0.02 0.00 0.00 176.35 174.47 3kfd s PRO 84 N -3.65 4.04 -0.36 1.29 0.04 -1.26 -4.20 135.00 130.90 3kfd s PRO 84 Ca 0.33 -0.15 -0.15 0.00 0.04 0.00 0.00 61.00 61.07 3kfd s PRO 84 Cb -0.01 -3.59 -0.00 0.00 0.04 0.00 0.00 34.50 30.93 3kfd s PRO 84 CO 0.18 -0.08 0.34 -0.47 0.04 0.00 0.00 177.00 177.01 3kfd s TYR 85 N 1.48 3.21 -1.29 0.56 5.04 -0.77 -4.06 117.35 121.51 3kfd s TYR 85 Ca 0.11 -0.17 0.00 0.00 -2.44 0.00 0.00 57.07 54.56 3kfd s TYR 85 Cb -0.15 -2.66 0.00 0.00 0.35 0.00 0.00 41.96 39.50 3kfd s TYR 85 CO 0.08 -0.48 0.00 0.72 -1.34 0.00 0.00 175.55 174.53 3kfd n HIS 86 N 5.34 -0.06 -1.74 4.97 8.25 -1.26 -3.13 115.22 127.59 3kfd n HIS 86 Ca -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.36 3kfd n HIS 86 Cb 0.49 -2.32 0.00 0.00 1.12 0.00 0.00 29.99 29.27 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 -0.04 -1.25 -3.90 0.41 8.00 -1.26 -5.09 116.55 113.41 3kfd n ASP 87 Ca -0.13 0.00 -0.16 0.00 0.71 0.00 0.00 54.79 55.22 3kfd n ASP 87 Cb 0.43 -0.37 -0.15 0.00 -0.02 0.00 0.00 41.12 41.01 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 -2.52 0.36 -0.11 1.24 0.08 -1.18 -5.07 117.98 110.78 3kfd s PHE 88 Ca 0.00 -0.06 -0.29 0.00 0.12 0.00 0.00 56.93 56.71 3kfd s PHE 88 Cb 0.00 -0.29 -0.01 0.00 -0.57 0.00 0.00 43.02 42.14 3kfd s PHE 88 CO 0.00 -0.05 0.96 0.42 -0.10 0.00 0.00 175.22 176.45 3kfd s ILE 89 N 0.24 4.82 -1.12 0.64 1.01 -1.26 -1.85 121.20 123.67 3kfd s ILE 89 Ca -0.02 1.95 -0.22 0.00 0.00 0.00 0.00 60.65 62.35 3kfd s ILE 89 Cb -0.05 -4.27 -0.04 0.00 0.01 0.00 0.00 42.46 38.10 3kfd s ILE 89 CO -0.00 0.03 1.87 -0.76 0.00 0.00 0.00 174.94 176.07 3kfd s LEU 90 N 1.94 3.24 0.13 2.97 1.43 -1.26 -4.69 118.68 122.44 3kfd s LEU 90 Ca 0.46 -1.54 0.13 0.00 -1.03 0.00 0.00 54.13 52.15 3kfd s LEU 90 Cb -0.18 -2.58 -0.11 0.00 0.03 0.00 0.00 46.19 43.35 3kfd s LEU 90 CO 0.17 -2.57 1.14 -0.33 0.23 0.00 0.00 176.35 174.99 3kfd h GLU 91 N 9.76 0.00 -0.61 1.70 4.39 -1.92 -3.26 114.58 124.64 3kfd h GLU 91 Ca 0.22 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.92 3kfd h GLU 91 Cb 0.95 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.60 3kfd h GLU 91 CO 1.27 0.61 0.00 -0.40 -1.16 0.00 0.00 179.01 179.33 3kfd n ASP 92 N -3.16 3.55 -0.24 1.42 5.68 -1.26 -4.49 116.55 118.05 3kfd n ASP 92 Ca -0.04 -2.27 0.00 0.00 -0.50 0.00 0.00 54.79 51.98 3kfd n ASP 92 Cb 0.87 -0.47 0.00 0.00 -1.14 0.00 0.00 41.12 40.38 3kfd n ASP 92 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3kfd n ALA 93 N 0.86 2.21 0.23 2.12 0.00 -1.23 -2.26 120.51 122.43 3kfd n ALA 93 Ca 0.19 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.66 3kfd n ALA 93 Cb 0.65 -1.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.09 3kfd n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfd n ALA 94 N -0.21 2.62 -1.77 0.00 0.00 -1.26 -4.34 120.51 115.55 3kfd n ALA 94 Ca 0.00 -0.21 -0.37 0.00 0.00 0.00 0.00 53.44 52.85 3kfd n ALA 94 Cb 0.09 -0.18 -0.04 0.00 0.00 0.00 0.00 19.45 19.32 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 -1.30 6.83 0.50 0.00 0.15 -0.96 -4.64 113.70 114.28 3kfd s SER 95 Ca 0.03 2.12 0.29 0.00 0.70 0.00 0.00 55.95 59.09 3kfd s SER 95 Cb 0.04 -2.60 0.97 0.00 -1.71 0.00 0.00 66.02 62.72 3kfd s SER 95 CO 0.18 -0.44 1.84 1.55 1.20 0.00 0.00 173.24 177.57 3kfd h PRO 96 N 2.79 0.00 -6.01 5.44 0.13 -1.91 0.25 132.00 132.68 3kfd h PRO 96 Ca -0.48 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.07 3kfd h PRO 96 Cb 1.22 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.24 3kfd h PRO 96 CO 0.63 0.04 -0.61 0.15 -0.23 0.00 0.00 178.00 177.98 3kfd s LYS 97 N -3.51 2.08 -0.77 0.86 1.02 -1.26 -4.41 119.74 113.76 3kfd s LYS 97 Ca 0.03 -1.75 -0.05 0.00 0.02 0.00 0.00 55.97 54.22 3kfd s LYS 97 Cb 0.08 -1.93 0.20 0.00 -0.52 0.00 0.00 37.83 35.66 3kfd s LYS 97 CO 0.60 0.13 0.64 0.00 -0.92 0.00 0.00 175.35 175.80 3kfd s ILE 99 N -0.45 5.02 -0.31 0.00 -4.36 -1.26 -0.73 121.20 119.10 3kfd s ILE 99 Ca 0.21 0.26 -0.28 0.00 -0.26 0.00 0.00 60.65 60.58 3kfd s ILE 99 Cb -0.14 -3.97 -0.04 0.00 1.25 0.00 0.00 42.46 39.55 3kfd s ILE 99 CO -0.07 -0.24 2.13 -0.04 0.24 0.00 0.00 174.94 176.96 3kfd s MET 100 N 2.37 2.98 -0.78 0.37 -1.94 0.93 -4.46 119.30 118.75 3kfd s MET 100 Ca 0.18 1.71 -0.17 0.00 -1.71 0.00 0.00 55.69 55.70 3kfd s MET 100 Cb -0.16 -4.37 0.16 0.00 2.01 0.00 0.00 34.83 32.47 3kfd s MET 100 CO 0.13 -2.28 0.85 0.15 -0.01 0.00 0.00 175.02 173.87 3kfd s LYS 101 N 6.55 3.43 0.35 2.03 1.02 -1.08 -4.79 119.74 127.25 3kfd s LYS 101 Ca 0.93 -1.91 -0.25 0.00 0.02 0.00 0.00 55.97 54.77 3kfd s LYS 101 Cb -0.27 -4.53 -0.14 0.00 -0.52 0.00 0.00 37.83 32.38 3kfd s LYS 101 CO 0.32 -1.51 0.67 -1.91 -0.92 0.00 0.00 175.35 172.01 3kfd n GLU 102 N 5.45 0.70 -4.68 1.68 2.13 -1.26 -3.70 120.64 120.95 3kfd n GLU 102 Ca 0.10 0.25 -0.31 0.00 0.66 0.00 0.00 57.16 57.86 3kfd n GLU 102 Cb 0.46 -1.52 -0.07 0.00 0.27 0.00 0.00 31.44 30.57 3kfd n GLU 102 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 3kfd s LYS 103 N -1.48 2.13 -0.23 5.31 -0.14 0.68 -4.92 119.74 121.09 3kfd s LYS 103 Ca 0.62 -2.35 -0.05 0.00 -1.36 0.00 0.00 55.97 52.83 3kfd s LYS 103 Cb -0.68 -1.16 -0.01 0.00 -1.68 0.00 0.00 37.83 34.30 3kfd s LYS 103 CO 0.58 -0.44 -0.01 0.15 -0.76 0.00 0.00 175.35 174.87 3kfd s LYS 104 N -3.81 3.46 -0.06 1.68 1.02 -1.26 -4.31 119.74 116.46 3kfd s LYS 104 Ca 0.10 -0.58 -0.04 0.00 0.02 0.00 0.00 55.97 55.47 3kfd s LYS 104 Cb 0.01 -3.09 0.02 0.00 -0.52 0.00 0.00 37.83 34.25 3kfd s LYS 104 CO 0.07 -0.19 0.14 0.21 -0.92 0.00 0.00 175.35 174.66 3kfd s LYS 105 N 1.50 0.13 0.55 1.68 2.20 -1.26 -5.07 119.74 119.47 3kfd s LYS 105 Ca 0.06 0.27 -0.20 0.00 -0.36 0.00 0.00 55.97 55.74 3kfd s LYS 105 Cb -0.14 -0.04 -0.07 0.00 -1.51 0.00 0.00 37.83 36.07 3kfd s LYS 105 CO -0.01 -0.08 0.90 -2.30 -0.36 0.00 0.00 175.35 173.50 3kfd n PRO 106 N 3.54 0.95 -2.05 4.03 -0.02 -1.26 -3.44 135.00 136.75 3kfd n PRO 106 Ca -0.19 0.36 -0.15 0.00 -2.02 0.00 0.00 63.50 61.50 3kfd n PRO 106 Cb 0.56 -2.06 -0.03 0.00 -0.02 0.00 0.00 33.50 31.95 3kfd n PRO 106 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kfd n GLY 107 N 1.34 0.23 0.00 -1.23 0.00 -1.26 -4.87 105.19 99.40 3kfd n GLY 107 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 3kfd n GLY 107 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 3kfd n GLU 108 N -2.54 0.00 -3.21 1.61 0.28 -1.22 -4.74 120.64 110.81 3kfd n GLU 108 Ca -0.17 0.00 -0.31 0.00 -0.16 0.00 0.00 57.16 56.52 3kfd n GLU 108 Cb 0.58 0.00 -0.05 0.00 1.43 0.00 0.00 31.44 33.40 3kfd n GLU 108 CO 0.00 0.00 0.00 0.95 -0.16 0.00 0.00 177.13 177.92 3kfd s THR 109 N -2.00 4.83 -0.21 3.84 -4.23 -1.19 -4.44 115.64 112.24 3kfd s THR 109 Ca 0.00 0.60 -0.04 0.00 -1.18 0.00 0.00 61.69 61.07 3kfd s THR 109 Cb 0.00 -3.65 0.11 0.00 1.34 0.00 0.00 72.50 70.30 3kfd s THR 109 CO 0.00 -0.22 0.30 0.12 -0.54 0.00 0.00 174.62 174.28 3kfd s PHE 110 N -2.01 -0.56 0.04 3.99 2.19 -1.26 -3.30 117.98 117.07 3kfd s PHE 110 Ca 0.50 0.63 0.06 0.00 0.33 0.00 0.00 56.93 58.45 3kfd s PHE 110 Cb -0.11 -0.13 -0.03 0.00 -1.31 0.00 0.00 43.02 41.44 3kfd s PHE 110 CO 0.23 -0.62 -0.12 -0.06 1.83 0.00 0.00 175.22 176.47 3kfd s PHE 111 N 2.45 2.72 -0.21 10.12 0.40 -1.10 -0.23 117.98 132.13 3kfd s PHE 111 Ca 0.08 -0.15 -0.08 0.00 -0.60 0.00 0.00 56.93 56.18 3kfd s PHE 111 Cb -0.15 -1.52 0.09 0.00 0.51 0.00 0.00 43.02 41.95 3kfd s PHE 111 CO -0.13 0.33 0.46 1.41 0.70 0.00 0.00 175.22 177.98 3kfd s MET 112 N -1.54 0.39 0.30 0.44 1.75 -1.24 -1.43 119.30 117.96 3kfd s MET 112 Ca 0.17 1.04 0.08 0.00 -1.25 0.00 0.00 55.69 55.73 3kfd s MET 112 Cb -0.11 0.31 -0.06 0.00 2.84 0.00 0.00 34.83 37.81 3kfd s MET 112 CO 0.07 -0.22 -0.09 0.00 -0.65 0.00 0.00 175.02 174.13 3kfd s SER 114 N -3.51 -0.65 0.27 0.00 1.04 -1.26 -1.29 113.70 108.29 3kfd s SER 114 Ca 0.30 1.17 0.02 0.00 0.48 0.00 0.00 55.95 57.92 3kfd s SER 114 Cb 0.02 1.12 -0.04 0.00 0.10 0.00 0.00 66.02 67.23 3kfd s SER 114 CO 0.14 -0.20 0.16 0.00 0.98 0.00 0.00 173.24 174.31 3kfd n SER 116 N -0.72 2.33 -3.65 0.00 3.41 0.88 -1.65 113.62 114.22 3kfd n SER 116 Ca 0.02 -3.12 -0.08 0.00 -0.26 0.00 0.00 58.87 55.44 3kfd n SER 116 Cb 0.65 -0.66 -0.08 0.00 -0.26 0.00 0.00 64.21 63.86 3kfd n SER 116 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 3kfd s SER 117 N -1.79 -0.85 -0.47 4.04 0.15 -1.26 -4.66 113.70 108.86 3kfd s SER 117 Ca 0.36 1.37 -0.43 0.00 0.70 0.00 0.00 55.95 57.95 3kfd s SER 117 Cb 0.12 1.29 -0.18 0.00 -1.71 0.00 0.00 66.02 65.54 3kfd s SER 117 CO -0.07 -0.23 2.00 0.47 1.20 0.00 0.00 173.24 176.61 3kfd n ASP 118 N 4.38 1.12 -1.97 5.45 8.00 -1.26 0.46 116.55 132.73 3kfd n ASP 118 Ca -0.20 0.79 -0.15 0.00 0.71 0.00 0.00 54.79 55.93 3kfd n ASP 118 Cb 0.58 -0.95 0.01 0.00 -0.02 0.00 0.00 41.12 40.73 3kfd n ASP 118 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kfd n GLU 119 N 6.68 -2.58 0.22 -1.24 1.02 0.58 -4.91 120.64 120.41 3kfd n GLU 119 Ca 0.46 0.65 0.10 0.00 -0.02 0.00 0.00 57.16 58.36 3kfd n GLU 119 Cb -0.00 -4.94 0.39 0.00 -0.02 0.00 0.00 31.44 26.87 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 -3.28 1.80 0.08 0.00 6.94 -1.26 -3.47 115.26 116.07 3kfd n ASN 121 Ca 0.01 -2.04 0.03 0.00 -0.02 0.00 0.00 54.58 52.56 3kfd n ASN 121 Cb 0.47 -0.24 -0.03 0.00 -2.36 0.00 0.00 39.78 37.62 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 1.80 0.00 -3.51 0.53 3.58 -1.91 -3.42 116.42 113.49 3kfd h ASP 122 Ca 0.00 0.00 -0.62 0.00 0.42 0.00 0.00 57.03 56.83 3kfd h ASP 122 Cb 0.49 0.00 -0.41 0.00 1.72 0.00 0.00 39.33 41.13 3kfd h ASP 122 CO 0.02 0.45 -0.68 0.21 -2.88 0.00 0.00 179.24 176.36 3kfd s ASN 123 N -5.95 4.00 0.48 2.28 3.04 -1.23 -1.41 114.94 116.16 3kfd s ASN 123 Ca -0.00 -3.19 -0.20 0.00 0.04 0.00 0.00 52.86 49.51 3kfd s ASN 123 Cb 0.08 -1.35 -0.08 0.00 -1.54 0.00 0.00 41.25 38.36 3kfd s ASN 123 CO 0.78 -0.19 1.04 0.27 -3.04 0.00 0.00 177.10 175.97 3kfd s ILE 124 N -0.46 3.76 0.07 -5.21 -4.36 -1.07 -4.53 121.20 109.40 3kfd s ILE 124 Ca 0.21 1.12 0.06 0.00 -0.26 0.00 0.00 60.65 61.78 3kfd s ILE 124 Cb -0.15 -3.46 -0.03 0.00 1.25 0.00 0.00 42.46 40.07 3kfd s ILE 124 CO -0.07 -0.22 -0.16 -0.63 0.24 0.00 0.00 174.94 174.09 3kfd s ILE 125 N -1.95 1.31 0.00 8.37 1.01 0.09 -2.91 121.20 127.12 3kfd s ILE 125 Ca 0.67 -1.25 0.00 0.00 0.00 0.00 0.00 60.65 60.07 3kfd s ILE 125 Cb -0.17 -1.20 0.00 0.00 0.01 0.00 0.00 42.46 41.10 3kfd s ILE 125 CO 0.21 -0.07 0.39 0.49 0.00 0.00 0.00 174.94 175.96 3kfd n PHE 126 N 1.49 0.00 0.00 3.97 3.01 -0.56 -0.05 117.46 125.32 3kfd n PHE 126 Ca -0.19 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.27 3kfd n PHE 126 Cb 0.54 0.03 0.00 0.00 -0.01 0.00 0.00 39.48 40.04 3kfd n PHE 126 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 3kfd n SER 127 N 0.00 0.00 0.00 4.37 3.41 -0.87 -4.96 113.62 115.57 3kfd n SER 127 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3kfd n SER 127 Cb 0.49 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 3kfd n SER 127 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26