#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kif h ASP 12 N 0.00 0.42 1.26 -3.46 3.32 -2.05 -2.42 116.42 113.49 3kif h ASP 12 Ca 0.00 -0.14 -0.03 0.00 0.02 0.00 0.00 57.03 56.88 3kif h ASP 12 Cb 0.00 -0.11 -0.00 0.00 0.22 0.00 0.00 39.33 39.43 3kif h ASP 12 CO 0.00 0.69 -0.75 -0.55 -1.72 0.00 0.00 179.24 176.91 3kif h ASN 13 N 0.37 0.00 0.04 6.45 -0.00 -2.05 -0.99 115.58 119.40 3kif h ASN 13 Ca 0.05 0.00 0.02 0.00 -0.00 0.00 0.00 56.30 56.37 3kif h ASN 13 Cb 0.68 0.00 -0.03 0.00 -0.00 0.00 0.00 38.32 38.97 3kif h ASN 13 CO 0.05 0.10 -0.17 -0.25 -0.00 0.00 0.00 177.43 177.16 3kif h TRP 14 N 0.00 -0.45 -0.77 4.14 7.01 -1.98 -0.59 115.95 123.31 3kif h TRP 14 Ca -0.02 0.01 0.04 0.00 2.11 0.00 0.00 58.89 61.04 3kif h TRP 14 Cb 1.09 0.19 -0.05 0.00 -2.10 0.00 0.00 29.16 28.30 3kif h TRP 14 CO 0.00 -0.25 0.51 0.52 -2.79 0.00 0.00 178.44 176.42 3kif h MET 15 N -0.30 0.88 -0.99 2.65 2.86 -1.38 0.23 114.93 118.87 3kif h MET 15 Ca 0.04 -0.05 0.02 0.00 -2.06 0.00 0.00 59.70 57.65 3kif h MET 15 Cb 0.35 -0.20 -0.05 0.00 0.06 0.00 0.00 31.60 31.76 3kif h MET 15 CO -0.13 0.58 0.65 0.78 1.06 0.00 0.00 176.91 179.85 3kif h GLY 16 N 0.91 1.40 0.81 8.32 0.00 -0.57 -2.61 103.07 111.34 3kif h GLY 16 Ca 0.31 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 47.14 3kif h GLY 16 CO -0.10 0.48 -0.69 0.54 0.00 0.00 0.00 176.54 176.77 3kif n ARG 17 N -4.42 0.10 -0.63 4.80 1.74 -0.28 -4.92 116.66 113.06 3kif n ARG 17 Ca 0.12 0.01 -0.30 0.00 -0.77 0.00 0.00 57.85 56.91 3kif n ARG 17 Cb 0.04 -1.55 0.21 0.00 -1.02 0.00 0.00 32.46 30.14 3kif n ARG 17 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kif s ALA 18 N -3.07 0.57 -0.21 7.54 0.00 0.74 -4.99 121.76 122.34 3kif s ALA 18 Ca 0.08 0.27 -0.22 0.00 0.00 0.00 0.00 51.96 52.09 3kif s ALA 18 Cb 0.16 -3.36 -0.02 0.00 0.00 0.00 0.00 23.12 19.90 3kif s ALA 18 CO 0.75 -3.26 0.72 0.21 0.00 0.00 0.00 175.76 174.17 3kif s LYS 19 N -4.56 4.20 -0.47 0.00 2.47 -1.26 -4.98 119.74 115.14 3kif s LYS 19 Ca 0.67 0.76 -0.29 0.00 -1.56 0.00 0.00 55.97 55.56 3kif s LYS 19 Cb -0.24 -3.61 0.02 0.00 -1.46 0.00 0.00 37.83 32.55 3kif s LYS 19 CO 0.61 -0.36 1.26 -2.00 0.16 0.00 0.00 175.35 175.03 3kif s GLU 20 N 2.29 3.62 0.00 4.03 2.12 -1.26 -4.83 118.70 124.67 3kif s GLU 20 Ca 0.32 0.66 0.10 0.00 0.36 0.00 0.00 54.97 56.40 3kif s GLU 20 Cb -0.16 -3.98 0.18 0.00 0.26 0.00 0.00 34.13 30.44 3kif s GLU 20 CO 0.10 -1.52 1.02 0.44 -0.54 0.00 0.00 175.26 174.76 3kif n ILE 21 N 6.93 0.48 -3.70 -3.70 -5.35 -1.26 -3.80 119.36 108.96 3kif n ILE 21 Ca 0.13 -0.74 -0.14 0.00 -0.27 0.00 0.00 62.75 61.73 3kif n ILE 21 Cb 0.49 0.87 -0.09 0.00 -1.74 0.00 0.00 39.64 39.17 3kif n ILE 21 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3kif s GLY 22 N -0.93 -0.33 0.00 3.28 0.00 -1.26 -3.68 107.32 104.40 3kif s GLY 22 Ca 0.17 1.08 0.00 0.00 0.00 0.00 0.00 44.72 45.96 3kif s GLY 22 CO 0.14 0.87 0.73 -2.01 0.00 0.00 0.00 173.10 172.83 3kif n ASN 23 N 2.25 0.93 -3.60 1.64 4.05 -1.26 -4.93 115.26 114.35 3kif n ASN 23 Ca -0.16 -1.46 -0.06 0.00 0.45 0.00 0.00 54.58 53.34 3kif n ASN 23 Cb 0.57 0.00 -0.04 0.00 1.23 0.00 0.00 39.78 41.53 3kif n ASN 23 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 177.26 173.38 3kif s GLY 24 N -0.46 -0.15 0.00 8.20 0.00 -1.26 -5.00 107.32 108.64 3kif s GLY 24 Ca 0.00 2.21 0.00 0.00 0.00 0.00 0.00 44.72 46.93 3kif s GLY 24 CO 0.00 0.95 0.00 0.61 0.00 0.00 0.00 173.10 174.66 3kif n GLY 25 N 0.49 0.72 0.13 0.20 0.00 -1.26 -4.94 105.19 100.53 3kif n GLY 25 Ca -0.05 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.02 3kif n GLY 25 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 3kif h TRP 26 N 0.00 0.00 -0.69 1.61 4.06 -1.97 -3.33 115.95 115.63 3kif h TRP 26 Ca 0.00 0.00 0.12 0.00 2.06 0.00 0.00 58.89 61.07 3kif h TRP 26 Cb 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 29.16 28.12 3kif h TRP 26 CO 0.00 0.36 0.46 -0.44 -3.56 0.00 0.00 178.44 175.26 3kif h ASP 27 N 0.00 0.42 0.84 -3.49 3.32 -2.03 -3.26 116.42 112.22 3kif h ASP 27 Ca -0.06 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.01 3kif h ASP 27 Cb 1.32 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.80 3kif h ASP 27 CO 0.04 0.24 0.00 0.00 -1.72 0.00 0.00 179.24 177.79 3kif n GLN 28 N -4.48 0.18 -2.36 3.56 0.00 -1.25 -4.82 117.38 108.20 3kif n GLN 28 Ca 0.12 0.35 -0.36 0.00 0.00 0.00 0.00 57.00 57.12 3kif n GLN 28 Cb 0.43 -1.81 -0.02 0.00 0.00 0.00 0.00 30.24 28.85 3kif n GLN 28 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.06 177.00 3kif s PHE 29 N -3.23 2.90 0.03 2.61 0.08 -1.23 -4.87 117.98 114.27 3kif s PHE 29 Ca 0.06 1.56 0.09 0.00 0.12 0.00 0.00 56.93 58.76 3kif s PHE 29 Cb 0.10 -3.25 -0.23 0.00 -0.57 0.00 0.00 43.02 39.08 3kif s PHE 29 CO 0.42 -1.24 0.94 1.96 -0.10 0.00 0.00 175.22 177.19 3kif h GLN 30 N 1.77 0.02 -3.87 0.44 1.08 -0.97 -3.47 115.11 110.10 3kif h GLN 30 Ca -0.49 -0.04 -0.17 0.00 -1.45 0.00 0.00 58.65 56.50 3kif h GLN 30 Cb 1.24 0.01 -0.21 0.00 -0.05 0.00 0.00 27.48 28.47 3kif h GLN 30 CO 0.59 0.77 -0.66 -0.06 -0.95 0.00 0.00 178.83 178.52 3kif s PHE 31 N -2.65 0.20 -0.31 2.96 0.08 -1.24 -4.94 117.98 112.08 3kif s PHE 31 Ca -0.03 -0.42 0.04 0.00 0.12 0.00 0.00 56.93 56.64 3kif s PHE 31 Cb 0.09 -0.15 0.17 0.00 -0.57 0.00 0.00 43.02 42.56 3kif s PHE 31 CO 0.82 -0.20 0.48 -1.17 -0.10 0.00 0.00 175.22 175.06 3kif s LEU 32 N -1.36 -1.03 0.17 -0.37 2.96 -1.26 -1.74 118.68 116.05 3kif s LEU 32 Ca -0.15 -0.39 -0.10 0.00 -0.22 0.00 0.00 54.13 53.27 3kif s LEU 32 Cb -0.09 1.40 -0.01 0.00 0.50 0.00 0.00 46.19 48.00 3kif s LEU 32 CO -0.00 -0.31 0.30 0.72 -1.32 0.00 0.00 176.35 175.74 3kif s PHE 33 N 2.44 0.37 -0.04 5.38 -0.71 -0.31 -4.97 117.98 120.14 3kif s PHE 33 Ca 0.11 -0.73 -0.03 0.00 -1.04 0.00 0.00 56.93 55.24 3kif s PHE 33 Cb -0.11 -0.03 -0.04 0.00 -1.21 0.00 0.00 43.02 41.64 3kif s PHE 33 CO -0.24 -0.74 0.12 -0.06 -1.34 0.00 0.00 175.22 172.96 3kif s PHE 34 N -3.97 3.44 0.81 3.49 0.08 -1.26 -0.61 117.98 119.96 3kif s PHE 34 Ca 0.17 0.34 -0.08 0.00 0.12 0.00 0.00 56.93 57.48 3kif s PHE 34 Cb 0.03 -1.82 0.13 0.00 -0.57 0.00 0.00 43.02 40.79 3kif s PHE 34 CO 0.00 0.62 1.12 0.16 -0.10 0.00 0.00 175.22 177.03 3kif s ASP 35 N -1.53 4.03 0.47 1.36 1.47 -0.02 -4.70 116.67 117.75 3kif s ASP 35 Ca 0.21 0.12 0.32 0.00 1.18 0.00 0.00 52.55 54.38 3kif s ASP 35 Cb -0.12 -0.45 1.42 0.00 -0.34 0.00 0.00 42.92 43.42 3kif s ASP 35 CO 0.12 -2.11 1.95 -0.65 0.68 0.00 0.00 175.17 175.15 3kif h PRO 36 N -0.97 0.00 -0.06 2.11 0.11 -1.87 -2.05 132.00 129.26 3kif h PRO 36 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3kif h PRO 36 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 3kif h PRO 36 CO 0.46 0.00 0.00 0.09 -0.21 0.00 0.00 178.00 178.34 3kif n ASN 37 N -2.79 0.93 0.00 -2.05 5.03 -1.26 -4.90 115.26 110.22 3kif n ASN 37 Ca 0.00 -1.47 0.00 0.00 0.87 0.00 0.00 54.58 53.99 3kif n ASN 37 Cb 0.23 -0.04 0.00 0.00 -1.02 0.00 0.00 39.78 38.95 3kif n ASN 37 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kif n GLY 38 N 1.03 0.74 3.74 7.41 0.00 -0.77 -5.06 105.19 112.28 3kif n GLY 38 Ca 0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 3kif n GLY 38 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kif s TYR 39 N -2.18 3.93 -0.04 1.61 2.02 -1.26 -4.48 117.35 116.95 3kif s TYR 39 Ca 0.00 1.88 -0.20 0.00 -0.37 0.00 0.00 57.07 58.38 3kif s TYR 39 Cb 0.00 -3.00 -0.05 0.00 -0.40 0.00 0.00 41.96 38.51 3kif s TYR 39 CO 0.00 0.38 0.58 -1.17 -1.57 0.00 0.00 175.55 173.76 3kif s LEU 40 N -0.80 4.36 0.04 -1.29 2.96 0.25 -0.84 118.68 123.36 3kif s LEU 40 Ca 0.43 1.07 0.08 0.00 -0.22 0.00 0.00 54.13 55.49 3kif s LEU 40 Cb -0.25 -2.88 -0.03 0.00 0.50 0.00 0.00 46.19 43.53 3kif s LEU 40 CO 0.31 0.04 -0.23 -0.31 -1.32 0.00 0.00 176.35 174.85 3kif s TYR 41 N 0.17 2.43 -0.00 5.38 1.51 0.22 -2.23 117.35 124.82 3kif s TYR 41 Ca 0.31 -0.34 0.00 0.00 -1.01 0.00 0.00 57.07 56.03 3kif s TYR 41 Cb -0.17 -1.43 -0.00 0.00 -0.11 0.00 0.00 41.96 40.25 3kif s TYR 41 CO 0.15 0.18 -0.01 0.00 -1.11 0.00 0.00 175.55 174.76 3kif s ALA 42 N -0.85 0.08 -0.19 3.71 0.00 -0.66 -1.16 121.76 122.69 3kif s ALA 42 Ca 0.13 -0.04 -0.04 0.00 0.00 0.00 0.00 51.96 52.00 3kif s ALA 42 Cb -0.10 -0.02 -0.02 0.00 0.00 0.00 0.00 23.12 22.97 3kif s ALA 42 CO 0.03 0.02 -0.02 0.08 0.00 0.00 0.00 175.76 175.87 3kif s VAL 43 N -0.03 3.82 0.02 0.00 1.01 -0.71 -0.24 120.40 124.27 3kif s VAL 43 Ca 0.00 -0.36 -0.04 0.00 0.00 0.00 0.00 61.98 61.58 3kif s VAL 43 Cb -0.00 -2.71 -0.01 0.00 0.00 0.00 0.00 36.38 33.65 3kif s VAL 43 CO -0.00 0.45 0.06 -0.55 0.00 0.00 0.00 175.10 175.05 3kif s SER 44 N 0.87 0.15 -1.18 3.32 0.15 -0.38 -0.30 113.70 116.33 3kif s SER 44 Ca 0.00 -0.39 -0.06 0.00 0.70 0.00 0.00 55.95 56.20 3kif s SER 44 Cb -0.14 0.16 0.01 0.00 -1.71 0.00 0.00 66.02 64.34 3kif s SER 44 CO 0.02 -0.36 0.12 0.59 1.20 0.00 0.00 173.24 174.81 3kif n ASN 45 N 1.40 -0.14 -0.47 5.45 3.02 -1.26 0.21 115.26 123.47 3kif n ASN 45 Ca -0.23 -1.03 -0.06 0.00 -0.03 0.00 0.00 54.58 53.24 3kif n ASN 45 Cb 0.56 -1.27 -0.03 0.00 -0.61 0.00 0.00 39.78 38.44 3kif n ASN 45 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 3kif n ASP 46 N -2.08 -5.69 -4.47 6.41 2.03 -1.26 -4.97 116.55 106.52 3kif n ASP 46 Ca -0.22 0.15 -0.32 0.00 0.52 0.00 0.00 54.79 54.92 3kif n ASP 46 Cb 0.53 -3.81 -0.13 0.00 -0.72 0.00 0.00 41.12 36.99 3kif n ASP 46 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 3kif s LYS 47 N -2.47 2.35 -0.20 -0.67 1.02 0.55 -1.65 119.74 118.68 3kif s LYS 47 Ca 0.00 -0.80 -0.18 0.00 0.02 0.00 0.00 55.97 55.01 3kif s LYS 47 Cb 0.00 -2.31 -0.03 0.00 -0.52 0.00 0.00 37.83 34.97 3kif s LYS 47 CO 0.00 0.59 0.49 -1.17 -0.92 0.00 0.00 175.35 174.35 3kif s LEU 48 N -1.00 4.14 0.07 3.17 2.96 -0.90 -1.25 118.68 125.87 3kif s LEU 48 Ca 0.13 0.64 0.08 0.00 -0.22 0.00 0.00 54.13 54.75 3kif s LEU 48 Cb -0.11 -2.67 -0.03 0.00 0.50 0.00 0.00 46.19 43.88 3kif s LEU 48 CO 0.02 -0.16 -0.18 -0.31 -1.32 0.00 0.00 176.35 174.40 3kif s TYR 49 N 1.60 2.54 -0.02 5.38 2.02 0.67 -1.16 117.35 128.37 3kif s TYR 49 Ca 0.23 -0.26 -0.04 0.00 -0.37 0.00 0.00 57.07 56.62 3kif s TYR 49 Cb -0.15 -1.42 0.00 0.00 -0.40 0.00 0.00 41.96 39.99 3kif s TYR 49 CO 0.09 0.30 0.10 0.21 -1.57 0.00 0.00 175.55 174.68 3kif s LYS 50 N -1.69 0.25 0.00 -0.62 2.20 -0.43 -1.66 119.74 117.79 3kif s LYS 50 Ca 0.16 -0.10 0.00 0.00 -0.36 0.00 0.00 55.97 55.66 3kif s LYS 50 Cb -0.10 0.11 0.00 0.00 -1.51 0.00 0.00 37.83 36.32 3kif s LYS 50 CO 0.07 -0.05 0.00 0.00 -0.36 0.00 0.00 175.35 175.01 3kif n ALA 51 N 2.39 0.00 -1.76 3.13 0.00 -0.95 -0.32 120.51 123.01 3kif n ALA 51 Ca -0.17 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 52.91 3kif n ALA 51 Cb 0.58 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.04 3kif n ALA 51 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3kif s SER 52 N 0.00 5.73 0.50 0.00 1.04 -1.26 -0.58 113.70 119.13 3kif s SER 52 Ca 0.00 2.38 -0.22 0.00 0.48 0.00 0.00 55.95 58.59 3kif s SER 52 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 3kif s SER 52 CO 0.00 -1.22 1.26 -2.16 0.98 0.00 0.00 173.24 172.10 3kif s PRO 53 N -2.97 3.46 0.73 4.02 0.04 -1.26 -4.79 135.00 134.23 3kif s PRO 53 Ca 0.69 2.01 -0.15 0.00 0.04 0.00 0.00 61.00 63.59 3kif s PRO 53 Cb -0.30 -2.34 0.04 0.00 0.04 0.00 0.00 34.50 31.94 3kif s PRO 53 CO 0.35 -0.87 1.21 -1.25 0.04 0.00 0.00 177.00 176.48 3kif s PRO 54 N -2.79 2.15 0.00 0.56 0.04 -1.26 -4.90 135.00 128.79 3kif s PRO 54 Ca 0.67 1.75 0.11 0.00 0.04 0.00 0.00 61.00 63.58 3kif s PRO 54 Cb -0.35 -1.83 -0.02 0.00 0.04 0.00 0.00 34.50 32.34 3kif s PRO 54 CO 0.41 -1.83 0.64 1.04 0.04 0.00 0.00 177.00 177.30 3kif n GLN 55 N -2.72 2.25 -3.43 4.56 1.13 -1.26 -4.97 117.38 112.94 3kif n GLN 55 Ca 0.13 -0.54 -0.12 0.00 -1.94 0.00 0.00 57.00 54.53 3kif n GLN 55 Cb 0.50 -1.10 -0.02 0.00 0.11 0.00 0.00 30.24 29.73 3kif n GLN 55 CO 0.00 0.00 0.00 -1.54 -1.44 0.00 0.00 177.06 174.08 3kif s SER 56 N -1.55 -0.57 0.43 1.08 1.04 -1.26 -4.87 113.70 108.00 3kif s SER 56 Ca 0.08 0.04 0.34 0.00 0.48 0.00 0.00 55.95 56.90 3kif s SER 56 Cb 0.09 0.60 1.44 0.00 0.10 0.00 0.00 66.02 68.24 3kif s SER 56 CO 0.31 -0.95 1.45 0.47 0.98 0.00 0.00 173.24 175.50 3kif n ASP 57 N -0.30 0.15 -0.60 7.02 8.00 -1.24 -1.41 116.55 128.16 3kif n ASP 57 Ca -0.17 1.20 0.12 0.00 0.71 0.00 0.00 54.79 56.65 3kif n ASP 57 Cb 0.65 -0.59 0.40 0.00 -0.02 0.00 0.00 41.12 41.55 3kif n ASP 57 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 3kif n THR 58 N -4.38 0.15 -3.21 -3.53 -2.24 -1.26 -4.57 114.28 95.24 3kif n THR 58 Ca 0.38 -0.36 -0.41 0.00 -2.27 0.00 0.00 64.05 61.40 3kif n THR 58 Cb 1.56 0.54 -0.07 0.00 -2.10 0.00 0.00 70.33 70.26 3kif n THR 58 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3kif s ASP 59 N -1.74 6.36 -1.14 3.42 2.15 -0.50 -4.96 116.67 120.25 3kif s ASP 59 Ca 0.35 0.08 -0.16 0.00 0.43 0.00 0.00 52.55 53.25 3kif s ASP 59 Cb 0.19 -2.28 0.14 0.00 -0.30 0.00 0.00 42.92 40.67 3kif s ASP 59 CO 0.29 -0.48 1.39 0.21 -0.17 0.00 0.00 175.17 176.41 3kif s ASN 60 N 1.74 6.91 0.15 -0.34 3.84 -1.26 -4.81 114.94 121.16 3kif s ASN 60 Ca 0.20 -2.62 -0.14 0.00 0.21 0.00 0.00 52.86 50.51 3kif s ASN 60 Cb -0.15 -2.43 0.03 0.00 -0.55 0.00 0.00 41.25 38.15 3kif s ASN 60 CO 0.13 -0.91 1.69 -0.25 -2.79 0.00 0.00 177.10 174.97 3kif h TRP 61 N 7.75 0.75 -0.08 0.43 7.01 -1.95 -1.18 115.95 128.68 3kif h TRP 61 Ca 0.29 -0.07 -0.08 0.00 2.11 0.00 0.00 58.89 61.14 3kif h TRP 61 Cb 0.92 -0.22 -0.01 0.00 -2.10 0.00 0.00 29.16 27.74 3kif h TRP 61 CO 1.16 0.65 -0.33 0.97 -2.79 0.00 0.00 178.44 178.10 3kif h ILE 62 N 0.64 1.27 -0.72 2.65 6.09 -1.96 -1.47 117.51 124.01 3kif h ILE 62 Ca 0.16 -1.28 0.03 0.00 -1.37 0.00 0.00 64.86 62.40 3kif h ILE 62 Cb 0.23 1.58 -0.05 0.00 0.47 0.00 0.00 36.82 39.05 3kif h ILE 62 CO -0.01 0.38 0.45 0.00 -3.07 0.00 0.00 178.15 175.90 3kif h ALA 63 N 1.52 0.95 0.00 0.18 0.00 -1.62 -3.21 119.26 117.07 3kif h ALA 63 Ca 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kif h ALA 63 Cb 0.66 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.22 3kif h ALA 63 CO 0.05 0.24 -0.69 0.07 0.00 0.00 0.00 179.25 178.92 3kif h ARG 64 N 0.89 0.00 -6.93 0.00 0.11 -1.17 -3.47 114.38 103.81 3kif h ARG 64 Ca 0.29 0.00 -0.53 0.00 0.10 0.00 0.00 59.98 59.84 3kif h ARG 64 Cb 0.02 0.00 0.09 0.00 1.11 0.00 0.00 29.97 31.19 3kif h ARG 64 CO -0.11 0.00 0.66 0.00 0.10 0.00 0.00 179.97 180.61 3kif s ALA 65 N -3.18 3.38 -0.11 0.08 0.00 -0.62 -4.94 121.76 116.37 3kif s ALA 65 Ca 0.06 1.32 -0.22 0.00 0.00 0.00 0.00 51.96 53.12 3kif s ALA 65 Cb 0.13 -3.52 -0.03 0.00 0.00 0.00 0.00 23.12 19.70 3kif s ALA 65 CO 0.73 -0.85 0.66 0.99 0.00 0.00 0.00 175.76 177.29 3kif s THR 66 N -1.20 5.05 -0.01 0.00 2.01 0.56 -4.82 115.64 117.25 3kif s THR 66 Ca 0.54 1.32 -0.30 0.00 0.31 0.00 0.00 61.69 63.56 3kif s THR 66 Cb -0.40 -3.99 -0.05 0.00 0.01 0.00 0.00 72.50 68.07 3kif s THR 66 CO 0.53 0.22 1.34 -0.70 -0.69 0.00 0.00 174.62 175.32 3kif s GLU 67 N 1.09 4.31 0.00 4.92 2.12 -1.26 -1.32 118.70 128.56 3kif s GLU 67 Ca 0.34 1.88 0.00 0.00 0.36 0.00 0.00 54.97 57.54 3kif s GLU 67 Cb -0.17 -3.55 0.00 0.00 0.26 0.00 0.00 34.13 30.67 3kif s GLU 67 CO 0.15 -0.52 0.00 0.44 -0.54 0.00 0.00 175.26 174.78 3kif n ILE 68 N 4.61 0.00 -3.88 -3.70 -5.35 -0.31 -4.98 119.36 105.74 3kif n ILE 68 Ca 0.12 -0.39 -0.19 0.00 -0.27 0.00 0.00 62.75 62.03 3kif n ILE 68 Cb 0.44 0.97 -0.17 0.00 -1.74 0.00 0.00 39.64 39.15 3kif n ILE 68 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3kif s GLY 69 N -0.86 0.31 -0.11 3.28 0.00 -1.15 -3.54 107.32 105.25 3kif s GLY 69 Ca 0.00 0.09 -0.07 0.00 0.00 0.00 0.00 44.72 44.73 3kif s GLY 69 CO 0.00 0.80 0.42 1.48 0.00 0.00 0.00 173.10 175.80 3kif h SER 70 N 7.63 0.44 -5.13 1.64 4.64 -1.89 -2.39 113.55 118.50 3kif h SER 70 Ca -0.33 -0.94 -0.07 0.00 -0.47 0.00 0.00 61.79 59.98 3kif h SER 70 Cb 1.13 -0.14 -0.13 0.00 -0.31 0.00 0.00 62.40 62.95 3kif h SER 70 CO 0.38 1.84 -0.20 -0.83 -0.87 0.00 0.00 176.83 177.16 3kif s GLY 71 N -5.51 -0.04 0.00 -0.77 0.00 -1.25 -4.61 107.32 95.14 3kif s GLY 71 Ca -0.21 -0.36 0.00 0.00 0.00 0.00 0.00 44.72 44.15 3kif s GLY 71 CO 0.78 -0.54 0.00 0.61 0.00 0.00 0.00 173.10 173.95 3kif n GLY 72 N -0.18 1.03 0.24 0.20 0.00 -1.10 -4.96 105.19 100.42 3kif n GLY 72 Ca -0.14 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.04 3kif n GLY 72 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 3kif h TRP 73 N 0.00 0.00 0.00 1.61 4.06 -1.67 -0.62 115.95 119.33 3kif h TRP 73 Ca 0.00 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.95 3kif h TRP 73 Cb 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.16 3kif h TRP 73 CO 0.00 0.00 0.00 0.77 -3.56 0.00 0.00 178.44 175.65 3kif h SER 74 N 0.00 0.00 0.99 -3.49 0.02 -1.94 -3.30 113.55 105.83 3kif h SER 74 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3kif h SER 74 Cb 0.45 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.99 3kif h SER 74 CO 0.00 0.00 -0.02 0.61 -1.14 0.00 0.00 176.83 176.28 3kif n GLY 75 N 1.08 -1.49 3.76 -3.77 0.00 -0.24 -4.80 105.19 99.73 3kif n GLY 75 Ca 0.05 -0.11 -0.39 0.00 0.00 0.00 0.00 46.02 45.57 3kif n GLY 75 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kif s PHE 76 N -3.00 3.67 0.09 1.61 0.08 -1.25 -4.59 117.98 114.59 3kif s PHE 76 Ca 0.14 1.20 -0.13 0.00 0.12 0.00 0.00 56.93 58.25 3kif s PHE 76 Cb 0.19 -2.63 -0.18 0.00 -0.57 0.00 0.00 43.02 39.83 3kif s PHE 76 CO 0.54 0.32 1.27 -0.22 -0.10 0.00 0.00 175.22 177.02 3kif h LYS 77 N 5.78 0.76 -6.51 0.44 3.64 -1.13 -3.45 116.57 116.10 3kif h LYS 77 Ca -0.45 -0.67 -0.65 0.00 -1.27 0.00 0.00 60.65 57.61 3kif h LYS 77 Cb 1.20 0.16 -0.25 0.00 -0.41 0.00 0.00 32.23 32.92 3kif h LYS 77 CO 0.70 1.27 -0.86 -0.06 -2.27 0.00 0.00 179.45 178.23 3kif s PHE 78 N -3.62 2.12 -0.23 1.91 0.08 -1.25 -4.96 117.98 112.02 3kif s PHE 78 Ca -0.10 -0.40 -0.03 0.00 0.12 0.00 0.00 56.93 56.52 3kif s PHE 78 Cb 0.08 -1.25 0.12 0.00 -0.57 0.00 0.00 43.02 41.40 3kif s PHE 78 CO 0.91 0.15 0.32 -1.17 -0.10 0.00 0.00 175.22 175.33 3kif s LEU 79 N -1.36 -0.45 0.14 -0.37 2.96 -1.26 -0.98 118.68 117.37 3kif s LEU 79 Ca 0.10 0.00 -0.24 0.00 -0.22 0.00 0.00 54.13 53.77 3kif s LEU 79 Cb -0.10 0.84 0.07 0.00 0.50 0.00 0.00 46.19 47.51 3kif s LEU 79 CO 0.03 -0.32 0.71 0.72 -1.32 0.00 0.00 176.35 176.17 3kif s PHE 80 N 2.46 -0.41 -0.16 5.38 -0.71 0.50 -4.99 117.98 120.05 3kif s PHE 80 Ca 0.11 0.17 -0.11 0.00 -1.04 0.00 0.00 56.93 56.06 3kif s PHE 80 Cb -0.15 0.58 -0.05 0.00 -1.21 0.00 0.00 43.02 42.19 3kif s PHE 80 CO -0.16 -0.84 0.21 -0.06 -1.34 0.00 0.00 175.22 173.02 3kif s PHE 81 N -3.60 3.49 0.40 3.49 0.08 -1.26 0.00 117.98 120.57 3kif s PHE 81 Ca 0.04 0.50 -0.24 0.00 0.12 0.00 0.00 56.93 57.36 3kif s PHE 81 Cb -0.02 -2.19 -0.09 0.00 -0.57 0.00 0.00 43.02 40.15 3kif s PHE 81 CO -0.08 0.39 1.02 -1.58 -0.10 0.00 0.00 175.22 174.87 3kif s HIS 82 N 0.02 3.33 0.60 0.36 5.65 0.14 -4.93 115.29 120.46 3kif s HIS 82 Ca 0.13 1.66 0.28 0.00 0.25 0.00 0.00 55.06 57.38 3kif s HIS 82 Cb -0.12 -3.06 1.22 0.00 -1.18 0.00 0.00 32.58 29.44 3kif s HIS 82 CO 0.02 -0.44 1.61 -1.00 -0.65 0.00 0.00 174.74 174.28 3kif h PRO 83 N 2.48 0.00 -0.36 2.88 0.13 -1.99 -0.31 132.00 134.83 3kif h PRO 83 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 3kif h PRO 83 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 3kif h PRO 83 CO 0.62 0.00 0.00 0.27 -0.23 0.00 0.00 178.00 178.66 3kif n ASN 84 N -3.46 1.66 0.00 1.44 0.23 -1.26 -4.81 115.26 109.06 3kif n ASN 84 Ca 0.16 -2.05 0.00 0.00 -0.53 0.00 0.00 54.58 52.16 3kif n ASN 84 Cb 1.09 -0.24 0.00 0.00 -2.08 0.00 0.00 39.78 38.55 3kif n ASN 84 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3kif n GLY 85 N 0.84 1.19 3.77 4.83 0.00 -0.13 -5.05 105.19 110.64 3kif n GLY 85 Ca 0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.73 3kif n GLY 85 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kif s TYR 86 N -2.70 3.46 -0.30 1.61 1.51 -1.25 -4.61 117.35 115.07 3kif s TYR 86 Ca 0.00 1.68 -0.19 0.00 -1.01 0.00 0.00 57.07 57.55 3kif s TYR 86 Cb 0.00 -3.23 -0.01 0.00 -0.11 0.00 0.00 41.96 38.61 3kif s TYR 86 CO 0.00 -0.59 0.57 -1.17 -1.11 0.00 0.00 175.55 173.25 3kif s LEU 87 N -1.90 4.15 -0.12 -1.29 2.96 -0.53 0.27 118.68 122.23 3kif s LEU 87 Ca 0.50 0.37 -0.07 0.00 -0.22 0.00 0.00 54.13 54.70 3kif s LEU 87 Cb -0.28 -2.72 -0.04 0.00 0.50 0.00 0.00 46.19 43.65 3kif s LEU 87 CO 0.36 -0.41 0.15 -0.31 -1.32 0.00 0.00 176.35 174.82 3kif s TYR 88 N 2.46 3.60 0.02 5.38 1.51 0.10 -2.40 117.35 128.02 3kif s TYR 88 Ca 0.22 0.55 -0.02 0.00 -1.01 0.00 0.00 57.07 56.81 3kif s TYR 88 Cb -0.15 -1.96 -0.01 0.00 -0.11 0.00 0.00 41.96 39.73 3kif s TYR 88 CO 0.11 0.73 0.02 0.00 -1.11 0.00 0.00 175.55 175.31 3kif s ALA 89 N -1.02 -0.02 -0.20 3.71 0.00 -0.88 -0.37 121.76 122.99 3kif s ALA 89 Ca 0.15 -0.46 -0.02 0.00 0.00 0.00 0.00 51.96 51.64 3kif s ALA 89 Cb -0.12 0.14 0.00 0.00 0.00 0.00 0.00 23.12 23.14 3kif s ALA 89 CO 0.04 -0.18 -0.11 0.08 0.00 0.00 0.00 175.76 175.60 3kif s VAL 90 N -1.47 2.87 -0.14 0.00 1.01 -0.15 -0.07 120.40 122.44 3kif s VAL 90 Ca -0.15 -0.67 0.02 0.00 0.00 0.00 0.00 61.98 61.18 3kif s VAL 90 Cb -0.09 -2.27 0.00 0.00 0.00 0.00 0.00 36.38 34.02 3kif s VAL 90 CO -0.00 0.47 -0.20 -0.60 0.00 0.00 0.00 175.10 174.77 3kif s ARG 91 N 1.34 3.10 4.49 2.72 3.52 0.19 -0.55 118.95 133.77 3kif s ARG 91 Ca 0.04 -0.82 0.00 0.00 -0.13 0.00 0.00 55.73 54.82 3kif s ARG 91 Cb -0.14 -2.48 0.00 0.00 -1.56 0.00 0.00 34.95 30.77 3kif s ARG 91 CO -0.06 0.04 0.00 0.41 -0.81 0.00 0.00 175.30 174.87 3kif n GLY 92 N 3.95 3.24 0.26 8.12 0.00 -1.26 0.29 105.19 119.79 3kif n GLY 92 Ca -0.19 0.05 0.14 0.00 0.00 0.00 0.00 46.02 46.01 3kif n GLY 92 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3kif n GLN 93 N 14.00 1.35 -4.43 1.61 3.00 -1.26 -4.94 117.38 126.72 3kif n GLN 93 Ca 0.00 -0.51 -0.31 0.00 -0.01 0.00 0.00 57.00 56.17 3kif n GLN 93 Cb 0.00 -1.46 -0.11 0.00 0.00 0.00 0.00 30.24 28.67 3kif n GLN 93 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.06 178.09 3kif s ARG 94 N -1.98 2.25 -0.10 -1.09 0.52 0.14 -5.12 118.95 113.58 3kif s ARG 94 Ca 0.40 -0.91 0.00 0.00 -0.52 0.00 0.00 55.73 54.70 3kif s ARG 94 Cb 0.20 -2.34 -0.02 0.00 0.52 0.00 0.00 34.95 33.31 3kif s ARG 94 CO 0.33 0.55 -0.10 0.12 0.02 0.00 0.00 175.30 176.22 3kif s PHE 95 N -1.06 2.87 0.21 -0.53 5.36 -1.26 0.56 117.98 124.13 3kif s PHE 95 Ca 0.18 -0.31 -0.00 0.00 -0.96 0.00 0.00 56.93 55.83 3kif s PHE 95 Cb -0.11 -1.79 -0.04 0.00 -0.34 0.00 0.00 43.02 40.74 3kif s PHE 95 CO 0.09 0.04 0.15 0.71 -1.46 0.00 0.00 175.22 174.74 3kif s TYR 96 N -0.14 1.20 -0.19 10.12 1.51 0.89 -4.99 117.35 125.75 3kif s TYR 96 Ca 0.00 -1.40 -0.28 0.00 -1.01 0.00 0.00 57.07 54.39 3kif s TYR 96 Cb -0.13 -0.57 0.08 0.00 -0.11 0.00 0.00 41.96 41.23 3kif s TYR 96 CO 0.03 -0.66 0.78 -1.59 -1.11 0.00 0.00 175.55 172.99 3kif s LYS 97 N -4.10 0.84 -0.05 -0.62 -2.85 -1.26 -2.06 119.74 109.65 3kif s LYS 97 Ca 0.39 0.61 -0.31 0.00 -1.00 0.00 0.00 55.97 55.66 3kif s LYS 97 Cb 0.07 0.41 0.12 0.00 -2.06 0.00 0.00 37.83 36.36 3kif s LYS 97 CO 0.13 -0.18 1.26 0.00 0.10 0.00 0.00 175.35 176.67 3kif s ALA 98 N -0.31 -2.19 0.68 0.59 0.00 -1.01 -5.01 121.76 114.51 3kif s ALA 98 Ca -0.03 0.86 -0.17 0.00 0.00 0.00 0.00 51.96 52.62 3kif s ALA 98 Cb -0.03 0.27 0.01 0.00 0.00 0.00 0.00 23.12 23.37 3kif s ALA 98 CO 0.03 -0.96 1.22 1.28 0.00 0.00 0.00 175.76 177.32 3kif n LEU 99 N -0.41 5.31 -4.69 0.00 4.77 -1.26 -1.45 117.00 119.27 3kif n LEU 99 Ca -0.07 0.77 -0.30 0.00 -0.03 0.00 0.00 56.01 56.37 3kif n LEU 99 Cb 0.62 -1.52 0.15 0.00 -2.33 0.00 0.00 43.42 40.34 3kif n LEU 99 CO 0.11 -1.30 0.66 -2.16 -1.33 0.00 0.00 177.39 173.37 3kif s PRO 100 N -3.45 1.18 1.17 3.23 0.04 -1.26 -4.79 135.00 131.11 3kif s PRO 100 Ca 0.80 1.18 -0.20 0.00 0.04 0.00 0.00 61.00 62.82 3kif s PRO 100 Cb -0.36 -1.77 0.29 0.00 0.04 0.00 0.00 34.50 32.70 3kif s PRO 100 CO 0.44 -2.40 1.03 -0.35 0.04 0.00 0.00 177.00 175.75 3kif n PRO 101 N -4.04 -3.11 0.00 0.56 -0.04 -1.26 -5.08 135.00 122.03 3kif n PRO 101 Ca 0.09 -1.64 0.00 0.00 -0.04 0.00 0.00 63.50 61.90 3kif n PRO 101 Cb 0.53 -1.56 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 3kif n PRO 101 CO 0.00 0.00 0.00 1.55 -0.04 0.00 0.00 175.50 177.01