#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kif h TRP 14 N 0.00 -0.07 -0.75 -2.53 7.01 -2.05 -2.93 115.95 114.64 3kif h TRP 14 Ca 0.00 0.01 0.07 0.00 2.11 0.00 0.00 58.89 61.07 3kif h TRP 14 Cb 0.00 0.04 -0.05 0.00 -2.10 0.00 0.00 29.16 27.05 3kif h TRP 14 CO 0.00 -0.05 0.49 0.52 -2.79 0.00 0.00 178.44 176.61 3kif h MET 15 N -0.02 0.77 -0.35 2.65 2.86 -2.05 -2.41 114.93 116.37 3kif h MET 15 Ca 0.04 -0.05 -0.12 0.00 -2.06 0.00 0.00 59.70 57.51 3kif h MET 15 Cb 0.08 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.56 3kif h MET 15 CO -0.09 0.51 -0.25 0.78 1.06 0.00 0.00 176.91 178.92 3kif h GLY 16 N 0.79 0.85 -0.16 8.32 0.00 -2.01 -2.54 103.07 108.32 3kif h GLY 16 Ca 0.32 -0.81 0.00 0.00 0.00 0.00 0.00 47.33 46.84 3kif h GLY 16 CO -0.11 0.74 0.00 -0.96 0.00 0.00 0.00 176.54 176.20 3kif n ARG 17 N -4.24 1.32 -2.82 4.80 1.85 -1.11 -4.95 116.66 111.51 3kif n ARG 17 Ca -0.03 -0.49 -0.36 0.00 -1.00 0.00 0.00 57.85 55.97 3kif n ARG 17 Cb 0.45 -1.28 -0.07 0.00 -1.05 0.00 0.00 32.46 30.52 3kif n ARG 17 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kif s ALA 18 N -1.88 3.20 -0.07 2.89 0.00 -0.93 -5.02 121.76 119.95 3kif s ALA 18 Ca 0.25 0.47 -0.26 0.00 0.00 0.00 0.00 51.96 52.41 3kif s ALA 18 Cb 0.12 -3.15 -0.03 0.00 0.00 0.00 0.00 23.12 20.07 3kif s ALA 18 CO 0.19 0.18 0.83 0.21 0.00 0.00 0.00 175.76 177.17 3kif s LYS 19 N -2.26 4.45 -0.42 0.00 2.47 -1.26 -5.01 119.74 117.71 3kif s LYS 19 Ca 0.52 1.10 -0.28 0.00 -1.56 0.00 0.00 55.97 55.74 3kif s LYS 19 Cb -0.17 -3.48 0.02 0.00 -1.46 0.00 0.00 37.83 32.75 3kif s LYS 19 CO 0.22 -0.07 1.08 -2.00 0.16 0.00 0.00 175.35 174.73 3kif s GLU 20 N 1.20 3.82 0.00 4.03 2.12 -1.26 -4.90 118.70 123.71 3kif s GLU 20 Ca 0.43 0.67 0.12 0.00 0.36 0.00 0.00 54.97 56.55 3kif s GLU 20 Cb -0.19 -3.85 0.22 0.00 0.26 0.00 0.00 34.13 30.58 3kif s GLU 20 CO 0.20 -1.18 1.09 0.44 -0.54 0.00 0.00 175.26 175.27 3kif n ILE 21 N 6.43 0.50 -3.58 -3.70 -5.35 -1.26 -3.71 119.36 108.69 3kif n ILE 21 Ca 0.11 -0.75 -0.06 0.00 -0.27 0.00 0.00 62.75 61.78 3kif n ILE 21 Cb 0.48 0.88 -0.03 0.00 -1.74 0.00 0.00 39.64 39.24 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 -1.03 -0.26 0.00 3.28 0.00 -1.26 -3.72 107.32 104.33 3kif s GLY 22 Ca 0.20 1.75 0.00 0.00 0.00 0.00 0.00 44.72 46.68 3kif s GLY 22 CO 0.17 0.67 0.24 -2.01 0.00 0.00 0.00 173.10 172.17 3kif n ASN 23 N 0.12 0.48 -3.72 1.64 5.15 -1.26 -4.93 115.26 112.75 3kif n ASN 23 Ca -0.03 -0.81 -0.07 0.00 -0.60 0.00 0.00 54.58 53.07 3kif n ASN 23 Cb 0.59 0.20 -0.02 0.00 -0.53 0.00 0.00 39.78 40.02 3kif n ASN 23 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3kif s GLY 24 N -0.20 -0.26 0.00 8.20 0.00 -1.26 -4.99 107.32 108.80 3kif s GLY 24 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 44.72 44.78 3kif s GLY 24 CO 0.00 0.02 0.00 0.61 0.00 0.00 0.00 173.10 173.73 3kif n GLY 25 N -0.43 2.27 0.28 0.20 0.00 -1.26 -4.89 105.19 101.36 3kif n GLY 25 Ca -0.08 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.13 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 0.00 1.61 4.06 -1.95 -2.85 115.95 116.82 3kif h TRP 26 Ca 0.00 0.00 -0.03 0.00 2.06 0.00 0.00 58.89 60.92 3kif h TRP 26 Cb 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 28.16 3kif h TRP 26 CO 0.00 0.00 -0.15 0.38 -3.56 0.00 0.00 178.44 175.11 3kif h ASP 27 N 0.00 0.00 0.92 -3.49 3.04 -2.02 -3.26 116.42 111.61 3kif h ASP 27 Ca 0.00 0.00 -0.01 0.00 -3.24 0.00 0.00 57.03 53.78 3kif h ASP 27 Cb 0.24 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 38.53 3kif h ASP 27 CO 0.00 0.15 -0.03 0.06 -2.04 0.00 0.00 179.24 177.38 3kif h GLN 28 N 0.00 0.00 -6.90 4.15 3.07 -1.92 -3.45 115.11 110.06 3kif h GLN 28 Ca -0.00 0.00 -0.49 0.00 0.09 0.00 0.00 58.65 58.25 3kif h GLN 28 Cb 0.93 0.00 0.01 0.00 0.08 0.00 0.00 27.48 28.50 3kif h GLN 28 CO 0.02 0.03 0.41 -0.06 0.09 0.00 0.00 178.83 179.32 3kif s PHE 29 N -3.72 3.45 -0.09 0.06 0.08 -1.23 -4.70 117.98 111.83 3kif s PHE 29 Ca 0.01 1.70 0.21 0.00 0.12 0.00 0.00 56.93 58.96 3kif s PHE 29 Cb 0.09 -3.12 -0.28 0.00 -0.57 0.00 0.00 43.02 39.15 3kif s PHE 29 CO 0.55 -0.40 0.45 0.94 -0.10 0.00 0.00 175.22 176.65 3kif n GLN 30 N 0.41 0.66 -4.04 0.44 7.27 -0.21 -4.94 117.38 116.98 3kif n GLN 30 Ca 0.03 -0.10 -0.08 0.00 0.07 0.00 0.00 57.00 56.92 3kif n GLN 30 Cb 0.48 -1.56 -0.10 0.00 2.41 0.00 0.00 30.24 31.47 3kif n GLN 30 CO 0.00 0.00 0.00 -0.06 0.07 0.00 0.00 177.06 177.07 3kif s PHE 31 N -3.23 0.41 -0.30 3.69 0.08 -1.25 -4.97 117.98 112.41 3kif s PHE 31 Ca -0.08 -0.87 -0.12 0.00 0.12 0.00 0.00 56.93 55.99 3kif s PHE 31 Cb 0.11 -0.31 0.17 0.00 -0.57 0.00 0.00 43.02 42.43 3kif s PHE 31 CO 0.88 -0.34 0.94 -1.17 -0.10 0.00 0.00 175.22 175.43 3kif s LEU 32 N -2.50 -0.67 0.11 -0.37 2.96 -1.25 -2.54 118.68 114.41 3kif s LEU 32 Ca 0.00 0.63 -0.25 0.00 -0.22 0.00 0.00 54.13 54.29 3kif s LEU 32 Cb 0.03 1.65 0.07 0.00 0.50 0.00 0.00 46.19 48.44 3kif s LEU 32 CO -0.07 -0.13 0.79 0.72 -1.32 0.00 0.00 176.35 176.34 3kif s PHE 33 N 2.72 -0.35 0.18 5.38 -0.71 -0.65 -4.99 117.98 119.55 3kif s PHE 33 Ca 0.02 0.12 -0.03 0.00 -1.04 0.00 0.00 56.93 55.99 3kif s PHE 33 Cb -0.09 0.58 -0.05 0.00 -1.21 0.00 0.00 43.02 42.25 3kif s PHE 33 CO -0.16 -0.78 0.40 -0.06 -1.34 0.00 0.00 175.22 173.28 3kif s PHE 34 N -3.45 3.48 0.44 3.49 0.08 -1.26 0.36 117.98 121.12 3kif s PHE 34 Ca 0.06 0.49 0.03 0.00 0.12 0.00 0.00 56.93 57.64 3kif s PHE 34 Cb -0.02 -1.97 0.01 0.00 -0.57 0.00 0.00 43.02 40.47 3kif s PHE 34 CO -0.06 0.39 0.63 0.16 -0.10 0.00 0.00 175.22 176.23 3kif s ASP 35 N -2.75 5.70 0.48 1.36 1.47 -0.77 -4.63 116.67 117.53 3kif s ASP 35 Ca 0.40 -0.03 0.33 0.00 1.18 0.00 0.00 52.55 54.43 3kif s ASP 35 Cb -0.12 -1.14 1.70 0.00 -0.34 0.00 0.00 42.92 43.02 3kif s ASP 35 CO 0.27 -0.75 1.99 -0.65 0.68 0.00 0.00 175.17 176.71 3kif h PRO 36 N 0.48 0.00 -0.00 2.11 0.11 -1.87 0.65 132.00 133.48 3kif h PRO 36 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 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 0.53 0.00 -0.15 0.09 -0.21 0.00 0.00 178.00 178.26 3kif n ASN 37 N -2.68 0.34 0.00 -2.05 5.03 -1.26 -4.94 115.26 109.70 3kif n ASN 37 Ca -0.02 -0.23 0.00 0.00 0.87 0.00 0.00 54.58 55.21 3kif n ASN 37 Cb 0.09 -0.13 0.00 0.00 -1.02 0.00 0.00 39.78 38.73 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 1.38 0.55 3.81 7.41 0.00 0.22 -5.08 105.19 113.48 3kif n GLY 38 Ca 0.11 -0.83 -0.34 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.00 3.46 -0.12 1.61 2.02 -1.26 -4.41 117.35 116.65 3kif s TYR 39 Ca 0.00 1.64 -0.15 0.00 -0.37 0.00 0.00 57.07 58.20 3kif s TYR 39 Cb 0.00 -2.85 -0.05 0.00 -0.40 0.00 0.00 41.96 38.66 3kif s TYR 39 CO 0.00 0.03 0.35 -1.17 -1.57 0.00 0.00 175.55 173.19 3kif s LEU 40 N -2.73 4.30 -0.04 -1.29 2.96 0.22 -1.85 118.68 120.25 3kif s LEU 40 Ca 0.57 0.65 0.04 0.00 -0.22 0.00 0.00 54.13 55.17 3kif s LEU 40 Cb -0.13 -2.47 -0.03 0.00 0.50 0.00 0.00 46.19 44.07 3kif s LEU 40 CO 0.17 0.13 -0.15 -0.31 -1.32 0.00 0.00 176.35 174.87 3kif s TYR 41 N 0.18 2.69 -0.02 5.38 1.51 0.16 -2.27 117.35 124.98 3kif s TYR 41 Ca 0.20 -0.17 -0.05 0.00 -1.01 0.00 0.00 57.07 56.04 3kif s TYR 41 Cb -0.14 -1.61 0.01 0.00 -0.11 0.00 0.00 41.96 40.10 3kif s TYR 41 CO 0.07 0.19 0.11 0.00 -1.11 0.00 0.00 175.55 174.81 3kif s ALA 42 N -0.75 -0.26 -0.10 3.71 0.00 0.02 -1.64 121.76 122.72 3kif s ALA 42 Ca 0.12 0.10 0.00 0.00 0.00 0.00 0.00 51.96 52.18 3kif s ALA 42 Cb -0.11 -0.07 -0.02 0.00 0.00 0.00 0.00 23.12 22.92 3kif s ALA 42 CO 0.01 -0.11 -0.09 0.08 0.00 0.00 0.00 175.76 175.64 3kif s VAL 43 N -0.53 3.44 -0.24 0.00 1.01 -1.05 -0.38 120.40 122.65 3kif s VAL 43 Ca -0.06 -0.55 -0.19 0.00 0.00 0.00 0.00 61.98 61.18 3kif s VAL 43 Cb -0.04 -2.43 0.07 0.00 0.00 0.00 0.00 36.38 33.98 3kif s VAL 43 CO 0.00 0.55 0.62 -0.55 0.00 0.00 0.00 175.10 175.73 3kif s SER 44 N -0.21 -0.72 -1.68 3.32 0.15 -0.39 -1.04 113.70 113.13 3kif s SER 44 Ca 0.02 1.29 -0.20 0.00 0.70 0.00 0.00 55.95 57.76 3kif s SER 44 Cb -0.13 1.25 0.19 0.00 -1.71 0.00 0.00 66.02 65.62 3kif s SER 44 CO 0.03 -0.22 0.64 0.59 1.20 0.00 0.00 173.24 175.47 3kif n ASN 45 N 3.38 -2.48 0.00 5.45 3.02 -1.26 -0.56 115.26 122.82 3kif n ASN 45 Ca -0.17 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.37 3kif n ASN 45 Cb 0.57 -2.09 0.00 0.00 -0.61 0.00 0.00 39.78 37.64 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 -2.47 -2.40 -4.68 6.41 2.03 -1.26 -4.97 116.55 109.21 3kif n ASP 46 Ca 0.09 0.00 -0.28 0.00 0.52 0.00 0.00 54.79 55.12 3kif n ASP 46 Cb 0.47 -0.76 -0.08 0.00 -0.72 0.00 0.00 41.12 40.04 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 -0.24 2.47 -0.18 -0.67 1.02 0.28 -2.61 119.74 119.80 3kif s LYS 47 Ca 0.00 -1.00 -0.05 0.00 0.02 0.00 0.00 55.97 54.94 3kif s LYS 47 Cb 0.00 -2.43 -0.03 0.00 -0.52 0.00 0.00 37.83 34.85 3kif s LYS 47 CO 0.00 0.49 -0.01 -1.17 -0.92 0.00 0.00 175.35 173.74 3kif s LEU 48 N -2.72 3.32 0.11 3.17 2.96 -0.40 -1.26 118.68 123.87 3kif s LEU 48 Ca 0.27 -0.14 0.08 0.00 -0.22 0.00 0.00 54.13 54.11 3kif s LEU 48 Cb -0.10 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 3kif s LEU 48 CO 0.19 0.12 -0.19 -0.31 -1.32 0.00 0.00 176.35 174.83 3kif s TYR 49 N 0.69 1.69 -0.21 5.38 2.02 0.49 -0.84 117.35 126.57 3kif s TYR 49 Ca -0.00 -0.44 -0.13 0.00 -0.37 0.00 0.00 57.07 56.12 3kif s TYR 49 Cb -0.14 -0.91 0.06 0.00 -0.40 0.00 0.00 41.96 40.58 3kif s TYR 49 CO 0.02 0.21 0.53 0.21 -1.57 0.00 0.00 175.55 174.95 3kif s LYS 50 N -2.13 0.54 0.02 -0.62 2.20 -0.93 -0.80 119.74 118.02 3kif s LYS 50 Ca 0.07 0.93 -0.29 0.00 -0.36 0.00 0.00 55.97 56.32 3kif s LYS 50 Cb -0.09 0.09 0.10 0.00 -1.51 0.00 0.00 37.83 36.43 3kif s LYS 50 CO 0.04 -0.14 1.16 0.00 -0.36 0.00 0.00 175.35 176.05 3kif s ALA 51 N 1.27 -2.02 0.53 3.13 0.00 -0.96 -1.56 121.76 122.16 3kif s ALA 51 Ca -0.08 0.64 -0.20 0.00 0.00 0.00 0.00 51.96 52.32 3kif s ALA 51 Cb -0.06 0.40 -0.06 0.00 0.00 0.00 0.00 23.12 23.39 3kif s ALA 51 CO -0.13 -0.98 1.15 -1.54 0.00 0.00 0.00 175.76 174.27 3kif s SER 52 N -2.85 5.72 0.89 0.00 1.04 -1.26 0.71 113.70 117.95 3kif s SER 52 Ca 0.12 2.25 -0.13 0.00 0.48 0.00 0.00 55.95 58.68 3kif s SER 52 Cb 0.02 -2.59 0.06 0.00 0.10 0.00 0.00 66.02 63.61 3kif s SER 52 CO -0.02 -1.23 0.70 -0.81 0.98 0.00 0.00 173.24 172.86 3kif n PRO 53 N -1.18 -0.18 -2.26 4.02 -0.04 -1.26 -4.70 135.00 129.40 3kif n PRO 53 Ca 0.11 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.30 3kif n PRO 53 Cb 0.50 -2.05 0.16 0.00 -0.04 0.00 0.00 33.50 32.07 3kif n PRO 53 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 3kif s PRO 54 N -3.80 0.97 0.00 0.54 0.04 -1.26 -5.02 135.00 126.46 3kif s PRO 54 Ca 0.63 -0.84 0.00 0.00 0.04 0.00 0.00 61.00 60.83 3kif s PRO 54 Cb -0.25 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.23 3kif s PRO 54 CO 0.62 -2.07 0.11 0.00 0.04 0.00 0.00 177.00 175.70 3kif n GLN 55 N -3.38 0.76 -3.61 4.56 10.64 -1.26 -4.94 117.38 120.14 3kif n GLN 55 Ca 0.16 -0.11 -0.08 0.00 -1.83 0.00 0.00 57.00 55.14 3kif n GLN 55 Cb 0.60 -0.49 -0.02 0.00 -0.86 0.00 0.00 30.24 29.47 3kif n GLN 55 CO 0.00 0.00 0.00 -1.54 -1.83 0.00 0.00 177.06 173.69 3kif s SER 56 N -0.14 -0.36 0.00 2.61 1.04 -1.24 -4.81 113.70 110.80 3kif s SER 56 Ca 0.00 -0.22 0.00 0.00 0.48 0.00 0.00 55.95 56.21 3kif s SER 56 Cb 0.00 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.66 3kif s SER 56 CO 0.00 -0.93 0.87 0.47 0.98 0.00 0.00 173.24 174.63 3kif n ASP 57 N -0.38 0.00 -0.18 7.02 8.00 -1.24 -1.77 116.55 128.00 3kif n ASP 57 Ca -0.09 0.37 0.08 0.00 0.71 0.00 0.00 54.79 55.85 3kif n ASP 57 Cb 0.62 -0.37 -0.05 0.00 -0.02 0.00 0.00 41.12 41.31 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 -1.37 0.00 -2.34 -3.53 -2.24 -1.26 -4.61 114.28 98.93 3kif n THR 58 Ca 0.00 -0.23 -0.35 0.00 -2.27 0.00 0.00 64.05 61.20 3kif n THR 58 Cb 0.13 1.09 -0.04 0.00 -2.10 0.00 0.00 70.33 69.42 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 -2.19 5.94 -1.04 3.42 -1.08 -0.73 -4.90 116.67 116.10 3kif s ASP 59 Ca 0.10 -1.25 -0.27 0.00 -0.52 0.00 0.00 52.55 50.61 3kif s ASP 59 Cb 0.12 -2.57 -0.22 0.00 -1.46 0.00 0.00 42.92 38.80 3kif s ASP 59 CO 0.52 -2.03 2.17 0.21 0.52 0.00 0.00 175.17 176.56 3kif s ASN 60 N 6.14 3.45 0.15 -0.34 3.84 -1.26 -4.81 114.94 122.12 3kif s ASN 60 Ca 0.57 -0.81 -0.16 0.00 0.21 0.00 0.00 52.86 52.67 3kif s ASN 60 Cb -0.02 -2.59 0.02 0.00 -0.55 0.00 0.00 41.25 38.10 3kif s ASN 60 CO -0.04 -4.68 1.81 -0.25 -2.79 0.00 0.00 177.10 171.15 3kif h TRP 61 N 11.81 0.52 0.00 0.43 7.01 -1.95 -2.73 115.95 131.04 3kif h TRP 61 Ca 0.01 0.01 -0.07 0.00 2.11 0.00 0.00 58.89 60.95 3kif h TRP 61 Cb 1.00 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 27.87 3kif h TRP 61 CO 1.04 0.34 -0.33 0.97 -2.79 0.00 0.00 178.44 177.66 3kif h ILE 62 N 0.55 0.85 0.00 2.65 6.09 -1.96 -2.02 117.51 123.68 3kif h ILE 62 Ca 0.15 -1.36 0.00 0.00 -1.37 0.00 0.00 64.86 62.28 3kif h ILE 62 Cb -0.05 1.83 0.00 0.00 0.47 0.00 0.00 36.82 39.07 3kif h ILE 62 CO -0.03 0.33 0.00 0.00 -3.07 0.00 0.00 178.15 175.37 3kif h ALA 63 N 1.67 1.00 -0.28 0.18 0.00 -1.89 -3.08 119.26 116.86 3kif h ALA 63 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kif h ALA 63 Cb 0.80 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.59 3kif h ALA 63 CO 0.04 0.00 0.00 2.89 0.00 0.00 0.00 179.25 182.18 3kif n ARG 64 N -3.07 2.08 -2.68 0.00 1.85 -1.01 -5.01 116.66 108.82 3kif n ARG 64 Ca 0.02 -1.88 -0.40 0.00 -1.00 0.00 0.00 57.85 54.59 3kif n ARG 64 Cb 0.40 -1.33 -0.05 0.00 -1.05 0.00 0.00 32.46 30.42 3kif n ARG 64 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kif s ALA 65 N -1.11 3.35 0.09 2.89 0.00 -0.79 -4.90 121.76 121.28 3kif s ALA 65 Ca 0.25 0.68 -0.30 0.00 0.00 0.00 0.00 51.96 52.59 3kif s ALA 65 Cb 0.15 -3.24 -0.05 0.00 0.00 0.00 0.00 23.12 19.97 3kif s ALA 65 CO 0.20 0.10 1.03 0.99 0.00 0.00 0.00 175.76 178.08 3kif s THR 66 N -1.04 4.40 -0.84 0.00 2.01 -0.60 -4.81 115.64 114.76 3kif s THR 66 Ca 0.42 1.89 -0.24 0.00 0.31 0.00 0.00 61.69 64.07 3kif s THR 66 Cb -0.27 -4.21 0.05 0.00 0.01 0.00 0.00 72.50 68.08 3kif s THR 66 CO 0.34 0.24 1.28 -0.70 -0.69 0.00 0.00 174.62 175.09 3kif s GLU 67 N 0.33 3.35 0.00 4.92 2.12 -1.26 -2.18 118.70 125.99 3kif s GLU 67 Ca 0.50 -0.77 0.25 0.00 0.36 0.00 0.00 54.97 55.31 3kif s GLU 67 Cb -0.25 -4.66 0.44 0.00 0.26 0.00 0.00 34.13 29.92 3kif s GLU 67 CO 0.30 -2.09 1.37 0.44 -0.54 0.00 0.00 175.26 174.74 3kif n ILE 68 N 6.40 0.00 -3.71 -3.70 -5.35 -0.02 -3.29 119.36 109.70 3kif n ILE 68 Ca 0.14 -0.00 -0.18 0.00 -0.27 0.00 0.00 62.75 62.44 3kif n ILE 68 Cb 0.49 0.31 -0.17 0.00 -1.74 0.00 0.00 39.64 38.53 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 -3.00 0.18 0.00 3.28 0.00 -1.06 -3.11 107.32 103.61 3kif s GLY 69 Ca 0.11 0.22 0.12 0.00 0.00 0.00 0.00 44.72 45.16 3kif s GLY 69 CO 0.72 1.14 1.02 -1.14 0.00 0.00 0.00 173.10 174.83 3kif n SER 70 N 4.91 2.34 -3.55 1.64 3.41 -1.26 -1.28 113.62 119.83 3kif n SER 70 Ca -0.12 -1.67 -0.10 0.00 -0.26 0.00 0.00 58.87 56.72 3kif n SER 70 Cb 0.50 -0.09 -0.04 0.00 -0.26 0.00 0.00 64.21 64.32 3kif n SER 70 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3kif s GLY 71 N -0.99 -0.34 -0.53 5.00 0.00 -1.18 -4.72 107.32 104.57 3kif s GLY 71 Ca 0.18 1.64 0.00 0.00 0.00 0.00 0.00 44.72 46.54 3kif s GLY 71 CO 0.15 0.76 0.00 0.61 0.00 0.00 0.00 173.10 174.63 3kif n GLY 72 N 0.35 0.71 0.06 0.20 0.00 -1.22 -4.86 105.19 100.43 3kif n GLY 72 Ca -0.09 -0.29 0.13 0.00 0.00 0.00 0.00 46.02 45.76 3kif n GLY 72 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 3kif n TRP 73 N -2.62 0.51 1.03 1.61 7.02 -1.07 -3.04 117.44 120.87 3kif n TRP 73 Ca -0.05 0.15 0.13 0.00 -1.02 0.00 0.00 57.50 56.72 3kif n TRP 73 Cb 0.28 -0.75 0.50 0.00 -2.42 0.00 0.00 31.31 28.92 3kif n TRP 73 CO 0.00 0.00 0.00 -1.13 -2.02 0.00 0.00 177.69 174.54 3kif n SER 74 N -1.92 0.18 -0.37 -0.99 3.41 -1.26 -3.64 113.62 109.03 3kif n SER 74 Ca 0.06 0.19 0.07 0.00 -0.26 0.00 0.00 58.87 58.93 3kif n SER 74 Cb 0.37 -0.24 0.26 0.00 -0.26 0.00 0.00 64.21 64.35 3kif n SER 74 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kif n GLY 75 N 1.48 -0.09 3.86 5.00 0.00 -1.17 -4.85 105.19 109.42 3kif n GLY 75 Ca 0.07 -0.27 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.79 3.61 -0.13 1.61 0.08 -1.24 -4.45 117.98 115.67 3kif s PHE 76 Ca 0.22 0.91 -0.13 0.00 0.12 0.00 0.00 56.93 58.05 3kif s PHE 76 Cb 0.12 -2.25 -0.25 0.00 -0.57 0.00 0.00 43.02 40.06 3kif s PHE 76 CO 0.17 0.50 0.43 -0.22 -0.10 0.00 0.00 175.22 175.99 3kif h LYS 77 N 3.75 0.21 -6.00 0.44 3.11 -0.79 -3.47 116.57 113.82 3kif h LYS 77 Ca -0.49 -0.36 -0.54 0.00 -2.81 0.00 0.00 60.65 56.45 3kif h LYS 77 Cb 1.20 0.14 -0.23 0.00 -1.00 0.00 0.00 32.23 32.33 3kif h LYS 77 CO 0.66 1.17 -0.82 -0.06 -2.81 0.00 0.00 179.45 177.59 3kif s PHE 78 N -2.49 1.70 -0.25 1.91 0.08 -1.20 -4.96 117.98 112.77 3kif s PHE 78 Ca -0.22 -0.41 -0.02 0.00 0.12 0.00 0.00 56.93 56.40 3kif s PHE 78 Cb 0.06 -0.96 0.14 0.00 -0.57 0.00 0.00 43.02 41.69 3kif s PHE 78 CO 0.74 0.15 0.40 -1.17 -0.10 0.00 0.00 175.22 175.23 3kif s LEU 79 N -1.64 -0.70 0.21 -0.37 2.96 -1.26 -1.35 118.68 116.53 3kif s LEU 79 Ca 0.05 0.19 -0.15 0.00 -0.22 0.00 0.00 54.13 54.00 3kif s LEU 79 Cb -0.10 1.19 0.01 0.00 0.50 0.00 0.00 46.19 47.79 3kif s LEU 79 CO 0.03 -0.30 0.50 0.72 -1.32 0.00 0.00 176.35 175.97 3kif s PHE 80 N 2.57 0.08 -0.13 5.38 -0.71 -0.69 -4.97 117.98 119.50 3kif s PHE 80 Ca 0.13 -0.44 -0.07 0.00 -1.04 0.00 0.00 56.93 55.51 3kif s PHE 80 Cb -0.15 0.30 -0.04 0.00 -1.21 0.00 0.00 43.02 41.92 3kif s PHE 80 CO -0.18 -0.94 0.12 -0.06 -1.34 0.00 0.00 175.22 172.82 3kif s PHE 81 N -3.93 3.51 0.35 3.49 0.08 -1.26 -0.67 117.98 119.54 3kif s PHE 81 Ca 0.14 0.44 -0.24 0.00 0.12 0.00 0.00 56.93 57.39 3kif s PHE 81 Cb -0.01 -1.97 -0.10 0.00 -0.57 0.00 0.00 43.02 40.37 3kif s PHE 81 CO 0.02 0.61 0.94 -1.58 -0.10 0.00 0.00 175.22 175.10 3kif s HIS 82 N -0.71 3.58 0.65 0.36 5.65 -0.52 -4.94 115.29 119.36 3kif s HIS 82 Ca 0.13 1.72 0.31 0.00 0.25 0.00 0.00 55.06 57.46 3kif s HIS 82 Cb -0.12 -2.89 1.66 0.00 -1.18 0.00 0.00 32.58 30.06 3kif s HIS 82 CO 0.03 0.12 1.96 -1.00 -0.65 0.00 0.00 174.74 175.19 3kif h PRO 83 N 2.80 0.00 0.00 2.88 0.13 -1.99 0.27 132.00 136.09 3kif h PRO 83 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 3kif h PRO 83 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 3kif h PRO 83 CO 0.64 0.00 0.00 0.27 -0.23 0.00 0.00 178.00 178.68 3kif n ASN 84 N -3.06 0.00 0.00 1.44 0.23 -1.26 -4.82 115.26 107.79 3kif n ASN 84 Ca -0.01 -1.26 0.00 0.00 -0.53 0.00 0.00 54.58 52.78 3kif n ASN 84 Cb 0.39 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.09 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 0.73 0.88 3.76 4.83 0.00 0.08 -5.04 105.19 110.43 3kif n GLY 85 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.71 3.61 -0.26 1.61 1.51 -1.26 -4.49 117.35 115.36 3kif s TYR 86 Ca 0.00 1.72 -0.17 0.00 -1.01 0.00 0.00 57.07 57.61 3kif s TYR 86 Cb 0.00 -3.26 -0.03 0.00 -0.11 0.00 0.00 41.96 38.56 3kif s TYR 86 CO 0.00 -0.47 0.47 -1.17 -1.11 0.00 0.00 175.55 173.28 3kif s LEU 87 N -1.45 4.05 0.05 -1.29 2.96 -0.08 -1.43 118.68 121.50 3kif s LEU 87 Ca 0.44 0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 54.80 3kif s LEU 87 Cb -0.31 -2.60 -0.04 0.00 0.50 0.00 0.00 46.19 43.74 3kif s LEU 87 CO 0.40 -0.25 0.23 -0.31 -1.32 0.00 0.00 176.35 175.11 3kif s TYR 88 N 2.18 3.53 -0.07 5.38 1.51 0.15 -2.22 117.35 127.82 3kif s TYR 88 Ca 0.20 0.35 -0.09 0.00 -1.01 0.00 0.00 57.07 56.52 3kif s TYR 88 Cb -0.16 -1.83 0.02 0.00 -0.11 0.00 0.00 41.96 39.88 3kif s TYR 88 CO 0.09 0.58 0.24 0.00 -1.11 0.00 0.00 175.55 175.35 3kif s ALA 89 N -1.46 -0.58 -0.13 3.71 0.00 0.74 -1.71 121.76 122.32 3kif s ALA 89 Ca 0.33 0.50 -0.01 0.00 0.00 0.00 0.00 51.96 52.79 3kif s ALA 89 Cb -0.13 -0.25 -0.02 0.00 0.00 0.00 0.00 23.12 22.72 3kif s ALA 89 CO 0.24 -0.15 -0.12 0.08 0.00 0.00 0.00 175.76 175.81 3kif s VAL 90 N -0.32 3.16 -0.17 0.00 1.01 -0.46 -0.36 120.40 123.27 3kif s VAL 90 Ca -0.04 -0.62 -0.04 0.00 0.00 0.00 0.00 61.98 61.28 3kif s VAL 90 Cb -0.03 -2.33 0.06 0.00 0.00 0.00 0.00 36.38 34.07 3kif s VAL 90 CO 0.01 0.52 0.06 -0.60 0.00 0.00 0.00 175.10 175.09 3kif s ARG 91 N 0.33 0.33 6.01 2.72 3.52 -0.03 -0.04 118.95 131.80 3kif s ARG 91 Ca -0.10 -0.18 0.00 0.00 -0.13 0.00 0.00 55.73 55.32 3kif s ARG 91 Cb -0.16 -1.82 0.00 0.00 -1.56 0.00 0.00 34.95 31.42 3kif s ARG 91 CO 0.05 -0.62 0.00 0.41 -0.81 0.00 0.00 175.30 174.34 3kif n GLY 92 N 5.18 2.87 0.30 8.12 0.00 -1.26 -1.34 105.19 119.05 3kif n GLY 92 Ca -0.08 -0.38 0.15 0.00 0.00 0.00 0.00 46.02 45.71 3kif n GLY 92 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 3kif h GLN 93 N 0.00 0.00 -6.14 1.61 1.08 -2.00 -3.46 115.11 106.19 3kif h GLN 93 Ca 0.00 0.00 -0.50 0.00 -1.45 0.00 0.00 58.65 56.70 3kif h GLN 93 Cb 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 3kif h GLN 93 CO 0.00 0.00 -0.46 1.03 -0.95 0.00 0.00 178.83 178.45 3kif s ARG 94 N -4.64 3.35 -0.06 1.46 0.52 -0.45 -5.10 118.95 114.03 3kif s ARG 94 Ca -0.05 -0.73 0.05 0.00 -0.52 0.00 0.00 55.73 54.48 3kif s ARG 94 Cb 0.15 -2.87 -0.01 0.00 0.52 0.00 0.00 34.95 32.74 3kif s ARG 94 CO 0.55 0.47 -0.21 0.12 0.02 0.00 0.00 175.30 176.24 3kif s PHE 95 N -1.89 2.14 0.17 -0.53 5.36 -1.26 -0.85 117.98 121.12 3kif s PHE 95 Ca 0.34 -0.67 -0.04 0.00 -0.96 0.00 0.00 56.93 55.60 3kif s PHE 95 Cb -0.10 -1.42 -0.03 0.00 -0.34 0.00 0.00 43.02 41.13 3kif s PHE 95 CO 0.28 -0.22 0.18 0.71 -1.46 0.00 0.00 175.22 174.70 3kif s TYR 96 N -0.00 0.75 0.01 10.12 1.51 0.51 -4.98 117.35 125.26 3kif s TYR 96 Ca -0.06 -1.08 -0.24 0.00 -1.01 0.00 0.00 57.07 54.68 3kif s TYR 96 Cb -0.13 -0.32 0.05 0.00 -0.11 0.00 0.00 41.96 41.45 3kif s TYR 96 CO 0.04 -0.65 0.54 -1.59 -1.11 0.00 0.00 175.55 172.78 3kif s LYS 97 N -4.05 0.99 -0.18 -0.62 0.00 -1.26 -0.19 119.74 114.43 3kif s LYS 97 Ca 0.25 -0.06 -0.35 0.00 0.00 0.00 0.00 55.97 55.81 3kif s LYS 97 Cb 0.05 0.46 0.14 0.00 0.00 0.00 0.00 37.83 38.48 3kif s LYS 97 CO 0.04 -0.33 1.24 0.00 0.00 0.00 0.00 175.35 176.30 3kif s ALA 98 N -1.85 -2.10 0.43 0.59 0.00 -0.94 -5.00 121.76 112.88 3kif s ALA 98 Ca -0.09 1.55 -0.26 0.00 0.00 0.00 0.00 51.96 53.16 3kif s ALA 98 Cb -0.01 -0.10 -0.09 0.00 0.00 0.00 0.00 23.12 22.91 3kif s ALA 98 CO 0.03 -0.63 1.46 1.28 0.00 0.00 0.00 175.76 177.90 3kif n LEU 99 N -0.12 5.06 -4.70 0.00 4.77 -1.26 -0.90 117.00 119.85 3kif n LEU 99 Ca 0.00 1.16 -0.31 0.00 -0.03 0.00 0.00 56.01 56.84 3kif n LEU 99 Cb 0.58 -1.62 0.14 0.00 -2.33 0.00 0.00 43.42 40.20 3kif n LEU 99 CO 0.09 -0.02 0.67 -2.16 -1.33 0.00 0.00 177.39 174.65 3kif s PRO 100 N -2.34 1.36 0.74 3.23 0.04 -1.26 -4.82 135.00 131.95 3kif s PRO 100 Ca 0.58 1.26 -0.10 0.00 0.04 0.00 0.00 61.00 62.78 3kif s PRO 100 Cb -0.46 -1.79 0.05 0.00 0.04 0.00 0.00 34.50 32.35 3kif s PRO 100 CO 0.60 -2.30 1.10 -1.25 0.04 0.00 0.00 177.00 175.19 3kif s PRO 101 N -4.77 2.38 0.00 0.56 0.04 -1.26 -4.96 135.00 127.00 3kif s PRO 101 Ca 0.64 0.15 0.00 0.00 0.04 0.00 0.00 61.00 61.83 3kif s PRO 101 Cb -0.20 -2.04 0.00 0.00 0.04 0.00 0.00 34.50 32.30 3kif s PRO 101 CO 0.58 -1.27 0.49 1.55 0.04 0.00 0.00 177.00 178.39 3kif n VAL 102 N -3.08 0.09 -3.55 -0.36 3.14 -1.26 -4.94 118.33 108.37 3kif n VAL 102 Ca 0.07 -0.48 -0.09 0.00 -2.96 0.00 0.00 64.34 60.88 3kif n VAL 102 Cb 0.59 1.07 -0.04 0.00 -1.06 0.00 0.00 33.84 34.41 3kif n VAL 102 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 3kif s SER 103 N -0.09 -0.35 0.00 6.55 0.15 -1.26 -4.91 113.70 113.78 3kif s SER 103 Ca 0.00 0.21 0.29 0.00 0.70 0.00 0.00 55.95 57.15 3kif s SER 103 Cb 0.00 0.32 1.20 0.00 -1.71 0.00 0.00 66.02 65.84 3kif s SER 103 CO 0.00 -0.45 1.84 -0.46 1.20 0.00 0.00 173.24 175.38 3kif n ASN 104 N 0.27 0.50 0.00 5.45 2.04 -1.18 -4.57 115.26 117.76 3kif n ASN 104 Ca -0.09 -0.58 0.00 0.00 -0.44 0.00 0.00 54.58 53.47 3kif n ASN 104 Cb 0.59 -0.06 0.00 0.00 -2.53 0.00 0.00 39.78 37.78 3kif n ASN 104 CO 0.00 0.00 0.00 1.67 -0.44 0.00 0.00 177.26 178.49