#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khf s PRO 949 N 0.00 3.15 0.64 5.56 0.04 -1.26 -4.91 135.00 138.22 3khf s PRO 949 Ca 0.00 1.68 -0.17 0.00 0.04 0.00 0.00 61.00 62.55 3khf s PRO 949 Cb 0.00 -1.97 -0.01 0.00 0.04 0.00 0.00 34.50 32.56 3khf s PRO 949 CO 0.00 -1.03 1.20 -1.25 0.04 0.00 0.00 177.00 175.96 3khf s PRO 950 N -3.37 2.70 0.07 0.56 0.04 -1.26 -4.82 135.00 128.92 3khf s PRO 950 Ca 0.74 1.77 0.09 0.00 0.04 0.00 0.00 61.00 63.64 3khf s PRO 950 Cb -0.26 -1.90 -0.03 0.00 0.04 0.00 0.00 34.50 32.35 3khf s PRO 950 CO 0.30 -1.41 -0.23 -1.50 0.04 0.00 0.00 177.00 174.21 3khf s ILE 951 N -1.78 1.90 -0.20 0.56 2.07 -0.69 -4.93 121.20 118.12 3khf s ILE 951 Ca 0.76 -1.43 -0.09 0.00 -1.41 0.00 0.00 60.65 58.47 3khf s ILE 951 Cb -0.29 -1.67 -0.05 0.00 0.13 0.00 0.00 42.46 40.58 3khf s ILE 951 CO 0.38 0.16 0.11 -0.69 -1.91 0.00 0.00 174.94 172.99 3khf s VAL 952 N -0.94 5.24 -0.12 4.00 1.01 -1.26 -1.52 120.40 126.82 3khf s VAL 952 Ca 0.09 0.13 0.01 0.00 0.00 0.00 0.00 61.98 62.21 3khf s VAL 952 Cb -0.10 -3.39 0.02 0.00 0.00 0.00 0.00 36.38 32.91 3khf s VAL 952 CO 0.03 0.44 -0.12 -0.63 0.00 0.00 0.00 175.10 174.82 3khf s ILE 953 N 0.42 1.29 -0.03 2.22 1.01 -0.31 -4.99 121.20 120.80 3khf s ILE 953 Ca 0.07 -0.48 -0.16 0.00 0.00 0.00 0.00 60.65 60.08 3khf s ILE 953 Cb -0.12 -1.23 -0.05 0.00 0.01 0.00 0.00 42.46 41.07 3khf s ILE 953 CO -0.01 0.41 0.42 -1.00 0.00 0.00 0.00 174.94 174.76 3khf s HIS 954 N 1.36 3.67 0.70 3.97 3.76 -1.26 -1.21 115.29 126.28 3khf s HIS 954 Ca 0.00 0.95 -0.13 0.00 -0.15 0.00 0.00 55.06 55.73 3khf s HIS 954 Cb -0.14 -2.36 0.02 0.00 1.11 0.00 0.00 32.58 31.22 3khf s HIS 954 CO -0.06 0.51 1.10 -1.54 -0.85 0.00 0.00 174.74 173.90 3khf s SER 955 N -0.59 4.85 -0.18 1.40 1.04 -0.47 -4.81 113.70 114.94 3khf s SER 955 Ca 0.24 1.94 0.01 0.00 0.48 0.00 0.00 55.95 58.62 3khf s SER 955 Cb -0.16 -2.54 0.02 0.00 0.10 0.00 0.00 66.02 63.44 3khf s SER 955 CO 0.12 -1.80 -0.19 -0.55 0.98 0.00 0.00 173.24 171.80 3khf s SER 956 N -2.88 3.18 -1.44 7.02 0.15 0.05 -4.67 113.70 115.11 3khf s SER 956 Ca 0.65 -0.69 -0.10 0.00 0.70 0.00 0.00 55.95 56.51 3khf s SER 956 Cb -0.19 -1.45 0.05 0.00 -1.71 0.00 0.00 66.02 62.71 3khf s SER 956 CO 0.47 -0.02 1.01 0.61 1.20 0.00 0.00 173.24 176.51 3khf n GLY 957 N 4.62 -0.48 2.51 9.45 0.00 -1.26 -2.05 105.19 117.98 3khf n GLY 957 Ca -0.20 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3khf n GLY 957 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3khf n LYS 958 N -4.70 -0.93 -4.62 1.61 -0.00 -1.26 -5.00 118.16 103.26 3khf n LYS 958 Ca -0.03 0.23 -0.23 0.00 -0.00 0.00 0.00 58.31 58.28 3khf n LYS 958 Cb 0.56 -3.94 -0.16 0.00 -0.00 0.00 0.00 35.03 31.49 3khf n LYS 958 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 3khf s LYS 959 N -0.94 1.40 0.31 -1.58 -0.14 -0.87 -4.99 119.74 112.92 3khf s LYS 959 Ca 0.00 -0.46 0.14 0.00 -1.36 0.00 0.00 55.97 54.29 3khf s LYS 959 Cb 0.00 -1.25 0.44 0.00 -1.68 0.00 0.00 37.83 35.34 3khf s LYS 959 CO 0.00 0.18 1.63 1.88 -0.76 0.00 0.00 175.35 178.28 3khf h TYR 960 N 6.34 0.00 0.00 3.18 0.05 -1.89 0.19 116.97 124.83 3khf h TYR 960 Ca -0.33 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.45 3khf h TYR 960 Cb 1.17 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.91 3khf h TYR 960 CO 0.44 0.53 0.00 0.41 -1.05 0.00 0.00 178.16 178.49 3khf n GLY 961 N 0.38 1.28 3.12 3.88 0.00 -1.26 -1.75 105.19 110.84 3khf n GLY 961 Ca -0.00 -0.37 -0.08 0.00 0.00 0.00 0.00 46.02 45.56 3khf n GLY 961 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3khf s PHE 962 N -2.00 0.67 0.14 1.61 -0.12 -1.26 -0.55 117.98 116.46 3khf s PHE 962 Ca 0.00 -1.14 0.08 0.00 -0.05 0.00 0.00 56.93 55.82 3khf s PHE 962 Cb 0.00 -0.43 -0.04 0.00 -0.63 0.00 0.00 43.02 41.92 3khf s PHE 962 CO 0.00 -0.44 -0.11 -1.12 -0.05 0.00 0.00 175.22 173.50 3khf s SER 963 N -2.98 4.27 0.10 1.98 0.01 -0.25 -4.99 113.70 111.84 3khf s SER 963 Ca 0.14 -0.49 0.04 0.00 1.31 0.00 0.00 55.95 56.96 3khf s SER 963 Cb 0.08 -0.75 -0.04 0.00 0.21 0.00 0.00 66.02 65.52 3khf s SER 963 CO -0.05 0.14 -0.11 -1.48 0.41 0.00 0.00 173.24 172.15 3khf s LEU 964 N -2.47 2.39 -0.03 2.44 2.34 -1.26 -0.25 118.68 121.85 3khf s LEU 964 Ca 0.22 -0.79 -0.03 0.00 0.06 0.00 0.00 54.13 53.60 3khf s LEU 964 Cb -0.10 -0.37 0.01 0.00 -0.56 0.00 0.00 46.19 45.17 3khf s LEU 964 CO 0.14 -0.22 0.07 -0.60 -1.06 0.00 0.00 176.35 174.68 3khf s ARG 965 N -2.64 0.12 0.20 1.48 3.52 -0.59 -4.84 118.95 116.20 3khf s ARG 965 Ca 0.05 0.05 -0.30 0.00 -0.13 0.00 0.00 55.73 55.40 3khf s ARG 965 Cb -0.04 0.05 -0.08 0.00 -1.56 0.00 0.00 34.95 33.33 3khf s ARG 965 CO 0.01 -0.02 1.01 0.00 -0.81 0.00 0.00 175.30 175.49 3khf s ALA 966 N -0.10 3.33 0.08 6.12 0.00 -1.26 -1.69 121.76 128.24 3khf s ALA 966 Ca -0.02 0.70 0.05 0.00 0.00 0.00 0.00 51.96 52.70 3khf s ALA 966 Cb -0.01 -3.28 -0.03 0.00 0.00 0.00 0.00 23.12 19.79 3khf s ALA 966 CO 0.00 -0.02 -0.14 0.96 0.00 0.00 0.00 175.76 176.56 3khf s ILE 967 N -0.62 1.12 0.16 0.00 -4.36 0.10 -4.99 121.20 112.62 3khf s ILE 967 Ca 0.45 -1.38 -0.30 0.00 -0.26 0.00 0.00 60.65 59.16 3khf s ILE 967 Cb -0.27 -1.15 -0.08 0.00 1.25 0.00 0.00 42.46 42.21 3khf s ILE 967 CO 0.34 -0.27 1.31 -0.60 0.24 0.00 0.00 174.94 175.95 3khf s ARG 968 N -1.93 4.38 0.03 0.37 3.52 -1.26 -1.34 118.95 122.73 3khf s ARG 968 Ca -0.00 2.02 0.03 0.00 -0.13 0.00 0.00 55.73 57.64 3khf s ARG 968 Cb -0.09 -3.23 -0.02 0.00 -1.56 0.00 0.00 34.95 30.06 3khf s ARG 968 CO 0.02 -0.29 -0.09 0.14 -0.81 0.00 0.00 175.30 174.27 3khf s VAL 969 N 0.45 0.69 -0.14 7.11 -7.23 -0.64 -4.89 120.40 115.74 3khf s VAL 969 Ca 0.59 -0.88 -0.18 0.00 -1.81 0.00 0.00 61.98 59.70 3khf s VAL 969 Cb -0.36 -0.68 -0.04 0.00 0.56 0.00 0.00 36.38 35.87 3khf s VAL 969 CO 0.35 -0.16 0.48 -0.47 -0.31 0.00 0.00 175.10 174.98 3khf s TYR 970 N -0.95 3.48 -0.32 2.82 5.04 -1.26 -0.27 117.35 125.89 3khf s TYR 970 Ca -0.04 0.85 -0.10 0.00 -2.44 0.00 0.00 57.07 55.34 3khf s TYR 970 Cb -0.08 -2.56 -0.01 0.00 0.35 0.00 0.00 41.96 39.66 3khf s TYR 970 CO 0.01 0.12 0.18 -1.64 -1.34 0.00 0.00 175.55 172.87 3khf s MET 971 N 0.82 3.34 0.40 4.97 -1.94 -0.01 -5.00 119.30 121.89 3khf s MET 971 Ca 0.25 -0.72 0.19 0.00 -1.71 0.00 0.00 55.69 53.70 3khf s MET 971 Cb -0.15 -3.64 0.81 0.00 2.01 0.00 0.00 34.83 33.87 3khf s MET 971 CO 0.10 -0.44 1.81 0.78 -0.01 0.00 0.00 175.02 177.25 3khf h GLY 972 N 8.39 0.00 0.54 -0.03 0.00 -1.97 0.15 103.07 110.15 3khf h GLY 972 Ca -0.31 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 46.94 3khf h GLY 972 CO 0.62 0.00 -0.27 1.29 0.00 0.00 0.00 176.54 178.18 3khf h ASP 973 N 0.00 0.28 0.57 0.19 2.03 -1.96 -3.33 116.42 114.20 3khf h ASP 973 Ca -0.00 -0.71 0.00 0.00 -0.73 0.00 0.00 57.03 55.58 3khf h ASP 973 Cb 0.76 -0.08 0.00 0.00 -0.83 0.00 0.00 39.33 39.18 3khf h ASP 973 CO 0.04 0.95 -0.63 -1.54 -1.03 0.00 0.00 179.24 177.04 3khf n SER 974 N -4.49 0.58 -3.49 4.15 3.41 -1.21 -4.98 113.62 107.59 3khf n SER 974 Ca -0.09 -0.16 -0.19 0.00 -0.26 0.00 0.00 58.87 58.16 3khf n SER 974 Cb 0.49 0.33 0.09 0.00 -0.26 0.00 0.00 64.21 64.86 3khf n SER 974 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3khf n ASP 975 N -1.74 -3.57 -4.17 4.04 2.03 0.52 -5.02 116.55 108.64 3khf n ASP 975 Ca 0.04 -0.59 -0.10 0.00 0.52 0.00 0.00 54.79 54.66 3khf n ASP 975 Cb 0.38 -5.09 -0.10 0.00 -0.72 0.00 0.00 41.12 35.59 3khf n ASP 975 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 3khf s VAL 976 N -3.35 0.54 -0.12 5.18 -7.23 -1.15 -4.99 120.40 109.28 3khf s VAL 976 Ca 0.21 -1.92 -0.13 0.00 -1.81 0.00 0.00 61.98 58.32 3khf s VAL 976 Cb -0.09 -1.78 -0.05 0.00 0.56 0.00 0.00 36.38 35.02 3khf s VAL 976 CO 0.73 -0.77 0.31 -0.31 -0.31 0.00 0.00 175.10 174.75 3khf s TYR 977 N -3.73 3.54 0.00 2.82 2.02 -1.26 -0.83 117.35 119.92 3khf s TYR 977 Ca 0.15 0.70 0.00 0.00 -0.37 0.00 0.00 57.07 57.54 3khf s TYR 977 Cb 0.06 -2.29 0.00 0.00 -0.40 0.00 0.00 41.96 39.33 3khf s TYR 977 CO -0.03 0.39 0.00 -2.37 -1.57 0.00 0.00 175.55 171.97 3khf n THR 978 N 2.97 0.00 -4.53 -0.71 5.66 0.63 -4.95 114.28 113.35 3khf n THR 978 Ca -0.13 0.00 -0.25 0.00 -3.05 0.00 0.00 64.05 60.62 3khf n THR 978 Cb 0.52 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.17 3khf n THR 978 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 3khf s VAL 979 N 0.23 1.69 0.27 1.08 0.11 -1.26 -1.63 120.40 120.89 3khf s VAL 979 Ca 0.00 -1.31 0.00 0.00 -2.93 0.00 0.00 61.98 57.74 3khf s VAL 979 Cb 0.00 -1.49 -0.03 0.00 -1.53 0.00 0.00 36.38 33.34 3khf s VAL 979 CO 0.00 0.12 0.28 -2.28 -3.33 0.00 0.00 175.10 169.89 3khf s HIS 980 N -0.91 1.25 0.03 1.54 5.04 -0.45 -0.65 115.29 121.14 3khf s HIS 980 Ca 0.07 -1.39 0.07 0.00 -1.54 0.00 0.00 55.06 52.27 3khf s HIS 980 Cb -0.09 -0.44 -0.02 0.00 0.04 0.00 0.00 32.58 32.06 3khf s HIS 980 CO 0.03 -0.85 -0.20 -1.01 -2.34 0.00 0.00 174.74 170.37 3khf s HIS 981 N -3.70 1.72 0.15 3.88 3.76 -1.26 -0.73 115.29 119.11 3khf s HIS 981 Ca 0.36 -0.36 0.10 0.00 -0.15 0.00 0.00 55.06 55.01 3khf s HIS 981 Cb 0.03 -1.05 -0.04 0.00 1.11 0.00 0.00 32.58 32.64 3khf s HIS 981 CO 0.18 0.05 -0.23 0.14 -0.85 0.00 0.00 174.74 174.04 3khf s VAL 982 N -0.71 2.06 -0.05 -0.90 -7.23 -0.68 -1.47 120.40 111.41 3khf s VAL 982 Ca 0.07 -1.81 -0.30 0.00 -1.81 0.00 0.00 61.98 58.13 3khf s VAL 982 Cb -0.08 -1.89 -0.05 0.00 0.56 0.00 0.00 36.38 34.91 3khf s VAL 982 CO 0.01 -0.08 1.62 -0.69 -0.31 0.00 0.00 175.10 175.65 3khf s VAL 983 N -1.44 3.61 -0.12 1.32 1.01 0.34 -1.54 120.40 123.58 3khf s VAL 983 Ca 0.14 0.76 -0.12 0.00 0.00 0.00 0.00 61.98 62.76 3khf s VAL 983 Cb -0.09 -3.49 -0.26 0.00 0.00 0.00 0.00 36.38 32.55 3khf s VAL 983 CO 0.07 -0.06 0.42 -0.25 0.00 0.00 0.00 175.10 175.27 3khf h TRP 984 N 9.35 0.41 -3.03 5.22 2.91 -0.94 0.67 115.95 130.53 3khf h TRP 984 Ca -0.38 -0.30 -0.05 0.00 1.13 0.00 0.00 58.89 59.29 3khf h TRP 984 Cb 1.17 -0.02 -0.14 0.00 -0.51 0.00 0.00 29.16 29.67 3khf h TRP 984 CO 0.87 1.66 0.04 -1.54 -1.03 0.00 0.00 178.44 178.45 3khf s SER 985 N -7.03 -0.41 -0.04 2.65 1.04 -1.21 -4.56 113.70 104.15 3khf s SER 985 Ca -0.22 -0.03 0.00 0.00 0.48 0.00 0.00 55.95 56.18 3khf s SER 985 Cb 0.06 0.51 0.03 0.00 0.10 0.00 0.00 66.02 66.72 3khf s SER 985 CO 0.74 -0.82 -0.01 -0.69 0.98 0.00 0.00 173.24 173.44 3khf s VAL 986 N -3.21 0.28 0.04 5.02 1.01 -1.26 -1.09 120.40 121.20 3khf s VAL 986 Ca -0.01 0.04 -0.30 0.00 0.00 0.00 0.00 61.98 61.71 3khf s VAL 986 Cb 0.00 -0.36 -0.04 0.00 0.00 0.00 0.00 36.38 35.98 3khf s VAL 986 CO -0.08 0.17 1.00 -1.61 0.00 0.00 0.00 175.10 174.58 3khf s GLU 987 N 1.06 4.59 0.35 2.72 2.02 0.29 -5.00 118.70 124.74 3khf s GLU 987 Ca -0.09 1.47 -0.28 0.00 0.02 0.00 0.00 54.97 56.09 3khf s GLU 987 Cb -0.14 -3.42 -0.12 0.00 0.10 0.00 0.00 34.13 30.55 3khf s GLU 987 CO -0.01 0.02 1.36 -0.25 0.02 0.00 0.00 175.26 176.39 3khf n ASP 988 N 3.52 3.12 0.00 -0.19 8.00 -1.26 -2.25 116.55 127.49 3khf n ASP 988 Ca 0.05 1.22 0.00 0.00 0.71 0.00 0.00 54.79 56.77 3khf n ASP 988 Cb 0.50 -1.53 0.00 0.00 -0.02 0.00 0.00 41.12 40.07 3khf n ASP 988 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3khf n GLY 989 N 0.66 1.29 3.91 0.44 0.00 -1.26 -5.03 105.19 105.21 3khf n GLY 989 Ca 0.04 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.78 3khf n GLY 989 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3khf s SER 990 N -3.16 5.43 0.28 1.61 1.04 -0.95 -4.94 113.70 113.00 3khf s SER 990 Ca 0.00 0.75 -0.02 0.00 0.48 0.00 0.00 55.95 57.16 3khf s SER 990 Cb 0.00 -1.65 0.42 0.00 0.10 0.00 0.00 66.02 64.89 3khf s SER 990 CO 0.00 -1.21 1.91 -0.65 0.98 0.00 0.00 173.24 174.27 3khf h PRO 991 N -0.34 1.14 -0.55 4.02 0.11 -1.87 -2.07 132.00 132.43 3khf h PRO 991 Ca -0.45 -0.07 0.07 0.00 0.11 0.00 0.00 66.00 65.66 3khf h PRO 991 Cb 1.27 -0.26 -0.06 0.00 0.11 0.00 0.00 31.00 32.06 3khf h PRO 991 CO 0.61 0.75 0.23 0.00 -0.21 0.00 0.00 178.00 179.39 3khf h ALA 992 N 1.46 0.70 -0.49 -0.75 0.00 -1.63 -0.74 119.26 117.81 3khf h ALA 992 Ca 0.40 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.34 3khf h ALA 992 Cb 0.09 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 3khf h ALA 992 CO -0.14 -0.15 0.22 0.37 0.00 0.00 0.00 179.25 179.55 3khf h GLN 993 N 0.44 0.72 -0.27 0.00 4.15 -1.66 -2.16 115.11 116.33 3khf h GLN 993 Ca 0.26 -0.12 -0.04 0.00 0.77 0.00 0.00 58.65 59.53 3khf h GLN 993 Cb 0.25 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.81 3khf h GLN 993 CO -0.23 0.62 0.01 1.49 -1.93 0.00 0.00 178.83 178.79 3khf h GLU 994 N 0.65 0.41 0.00 1.69 4.81 -0.84 -1.29 114.58 120.00 3khf h GLU 994 Ca 0.17 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.32 3khf h GLU 994 Cb 0.16 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.47 3khf h GLU 994 CO -0.02 0.43 0.00 0.00 -0.73 0.00 0.00 179.01 178.69 3khf h ALA 995 N 1.62 1.00 0.00 2.92 0.00 -0.83 -3.46 119.26 120.51 3khf h ALA 995 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3khf h ALA 995 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3khf h ALA 995 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 3khf n GLY 996 N -0.22 0.98 3.76 0.00 0.00 -0.49 -5.07 105.19 104.15 3khf n GLY 996 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 3khf n GLY 996 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3khf s LEU 997 N 0.00 4.47 0.03 0.99 1.43 -0.84 -5.03 118.68 119.73 3khf s LEU 997 Ca 0.00 2.51 0.02 0.00 -1.03 0.00 0.00 54.13 55.63 3khf s LEU 997 Cb 0.00 -3.64 -0.02 0.00 0.03 0.00 0.00 46.19 42.56 3khf s LEU 997 CO 0.00 -0.40 -0.07 -0.13 0.23 0.00 0.00 176.35 175.98 3khf s ARG 998 N -1.49 0.51 0.10 1.70 0.52 -1.26 -4.58 118.95 114.44 3khf s ARG 998 Ca 0.48 -0.62 -0.36 0.00 -0.52 0.00 0.00 55.73 54.71 3khf s ARG 998 Cb -0.37 -0.33 -0.17 0.00 0.52 0.00 0.00 34.95 34.61 3khf s ARG 998 CO 0.47 0.07 1.31 0.00 0.02 0.00 0.00 175.30 177.17 3khf n ALA 999 N 1.82 -0.98 0.00 2.13 0.00 -1.26 -1.68 120.51 120.54 3khf n ALA 999 Ca -0.20 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.75 3khf n ALA 999 Cb 0.55 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.94 3khf n ALA 999 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khf n GLY 1000N 2.44 1.32 3.76 0.00 0.00 0.23 -4.66 105.19 108.28 3khf n GLY 1000Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 3khf n GLY 1000CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3khf s ASP 1001N -1.62 6.68 0.03 1.61 1.01 -0.68 -4.63 116.67 119.07 3khf s ASP 1001Ca 0.00 2.73 -0.29 0.00 0.71 0.00 0.00 52.55 55.70 3khf s ASP 1001Cb 0.00 -2.65 -0.04 0.00 1.01 0.00 0.00 42.92 41.24 3khf s ASP 1001CO 0.00 -0.62 0.92 -0.22 0.21 0.00 0.00 175.17 175.46 3khf s LEU 1002N -1.47 4.41 -0.54 1.23 2.96 -1.26 -0.50 118.68 123.50 3khf s LEU 1002Ca 0.52 1.62 -0.17 0.00 -0.22 0.00 0.00 54.13 55.88 3khf s LEU 1002Cb -0.41 -3.49 0.10 0.00 0.50 0.00 0.00 46.19 42.90 3khf s LEU 1002CO 0.52 -0.17 0.55 -0.63 -1.32 0.00 0.00 176.35 175.30 3khf s ILE 1003N 0.62 5.07 0.03 6.68 1.01 -0.54 -1.40 121.20 132.66 3khf s ILE 1003Ca 0.48 -1.17 0.06 0.00 0.00 0.00 0.00 60.65 60.01 3khf s ILE 1003Cb -0.21 -4.33 -0.24 0.00 0.01 0.00 0.00 42.46 37.69 3khf s ILE 1003CO 0.27 -0.88 0.93 0.71 0.00 0.00 0.00 174.94 175.97 3khf h THR 1004N 5.87 1.23 -3.23 2.92 1.35 -1.39 -3.42 112.91 116.24 3khf h THR 1004Ca -0.29 -2.97 -0.16 0.00 -0.55 0.00 0.00 66.41 62.43 3khf h THR 1004Cb 1.10 2.67 -0.24 0.00 -1.73 0.00 0.00 68.15 69.94 3khf h THR 1004CO 1.02 0.76 -0.44 -1.00 -0.25 0.00 0.00 175.52 175.61 3khf s HIS 1005N -2.64 -0.19 -0.05 4.73 3.76 -1.10 -1.17 115.29 118.63 3khf s HIS 1005Ca -0.04 0.44 0.01 0.00 -0.15 0.00 0.00 55.06 55.32 3khf s HIS 1005Cb 0.08 0.06 0.02 0.00 1.11 0.00 0.00 32.58 33.85 3khf s HIS 1005CO 0.83 -0.18 -0.06 0.42 -0.85 0.00 0.00 174.74 174.90 3khf s ILE 1006N -0.31 0.68 -1.48 0.60 1.01 -0.57 -1.15 121.20 119.98 3khf s ILE 1006Ca -0.04 -0.21 -0.12 0.00 0.00 0.00 0.00 60.65 60.28 3khf s ILE 1006Cb -0.03 -0.68 0.07 0.00 0.01 0.00 0.00 42.46 41.83 3khf s ILE 1006CO 0.01 0.26 0.86 0.59 0.00 0.00 0.00 174.94 176.66 3khf n ASN 1007N 3.98 -4.93 0.00 3.58 3.02 0.15 -1.37 115.26 119.69 3khf n ASN 1007Ca -0.24 -0.62 0.00 0.00 -0.03 0.00 0.00 54.58 53.68 3khf n ASN 1007Cb 0.51 -3.96 0.00 0.00 -0.61 0.00 0.00 39.78 35.72 3khf n ASN 1007CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3khf n GLY 1008N -1.60 1.14 3.49 7.41 0.00 -1.26 -5.00 105.19 109.36 3khf n GLY 1008Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 3khf n GLY 1008CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3khf s GLU 1009N -0.17 2.49 0.23 1.61 2.02 -0.47 -5.09 118.70 119.32 3khf s GLU 1009Ca 0.00 -0.71 -0.30 0.00 0.02 0.00 0.00 54.97 53.98 3khf s GLU 1009Cb 0.00 -2.39 -0.09 0.00 0.10 0.00 0.00 34.13 31.75 3khf s GLU 1009CO 0.00 0.62 1.37 0.45 0.02 0.00 0.00 175.26 177.72 3khf s SER 1010N -0.82 6.78 -0.00 -0.19 0.15 -1.26 -1.52 113.70 116.83 3khf s SER 1010Ca 0.12 2.54 0.14 0.00 0.70 0.00 0.00 55.95 59.45 3khf s SER 1010Cb -0.11 -2.62 -0.20 0.00 -1.71 0.00 0.00 66.02 61.39 3khf s SER 1010CO 0.01 -0.61 0.74 0.58 1.20 0.00 0.00 173.24 175.17 3khf h VAL 1011N 3.60 0.77 -1.85 4.45 2.07 -1.40 -3.46 116.25 120.43 3khf h VAL 1011Ca -0.46 -2.50 -0.66 0.00 0.82 0.00 0.00 66.70 63.90 3khf h VAL 1011Cb 1.22 2.31 0.04 0.00 -1.52 0.00 0.00 31.29 33.34 3khf h VAL 1011CO 0.77 0.44 0.71 -0.11 0.02 0.00 0.00 177.57 179.39 3khf n LEU 1012N -3.01 2.39 0.00 2.57 7.94 -1.26 -1.67 117.00 123.96 3khf n LEU 1012Ca -0.14 1.08 0.00 0.00 -1.11 0.00 0.00 56.01 55.84 3khf n LEU 1012Cb 0.98 -1.27 0.00 0.00 0.53 0.00 0.00 43.42 43.67 3khf n LEU 1012CO 0.44 -0.61 0.00 0.61 -1.11 0.00 0.00 177.39 176.73 3khf n GLY 1013N 3.31 1.60 3.70 -3.96 0.00 0.18 -5.02 105.19 104.99 3khf n GLY 1013Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 3khf n GLY 1013CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3khf s LEU 1014N 0.00 4.32 0.86 0.99 1.43 -0.67 -4.74 118.68 120.87 3khf s LEU 1014Ca 0.00 1.49 -0.11 0.00 -1.03 0.00 0.00 54.13 54.48 3khf s LEU 1014Cb 0.00 -3.43 0.11 0.00 0.03 0.00 0.00 46.19 42.90 3khf s LEU 1014CO 0.00 -0.27 1.10 0.68 0.23 0.00 0.00 176.35 178.09 3khf s VAL 1015N 1.24 2.79 0.18 -1.59 -7.23 -1.26 -4.73 120.40 109.81 3khf s VAL 1015Ca 0.47 0.26 -0.13 0.00 -1.81 0.00 0.00 61.98 60.77 3khf s VAL 1015Cb -0.19 -2.62 0.08 0.00 0.56 0.00 0.00 36.38 34.21 3khf s VAL 1015CO 0.23 -0.34 1.79 -0.74 -0.31 0.00 0.00 175.10 175.73 3khf h HIS 1016N -1.49 0.48 -0.40 2.82 2.76 -1.97 -1.09 115.15 116.26 3khf h HIS 1016Ca -0.46 0.02 -0.04 0.00 -2.20 0.00 0.00 60.37 57.69 3khf h HIS 1016Cb 1.26 -0.14 -0.02 0.00 1.55 0.00 0.00 27.41 30.06 3khf h HIS 1016CO 0.50 0.23 0.06 1.98 -1.30 0.00 0.00 177.93 179.41 3khf h MET 1017N 0.51 0.61 -0.57 5.26 1.85 -1.99 -0.45 114.93 120.15 3khf h MET 1017Ca 0.23 -0.12 -0.06 0.00 -0.61 0.00 0.00 59.70 59.14 3khf h MET 1017Cb 0.14 -0.10 -0.03 0.00 0.43 0.00 0.00 31.60 32.05 3khf h MET 1017CO -0.16 0.59 0.11 -0.44 -0.40 0.00 0.00 176.91 176.60 3khf h ASP 1018N 0.59 0.86 -0.39 1.39 3.32 -1.58 -0.76 116.42 119.85 3khf h ASP 1018Ca 0.13 -0.18 -0.06 0.00 0.02 0.00 0.00 57.03 56.94 3khf h ASP 1018Cb 0.28 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 3khf h ASP 1018CO 0.00 0.86 -0.01 0.58 -1.72 0.00 0.00 179.24 178.95 3khf h VAL 1019N 0.86 1.26 -0.51 -1.35 2.07 -0.46 -1.08 116.25 117.04 3khf h VAL 1019Ca 0.18 -1.02 -0.01 0.00 0.82 0.00 0.00 66.70 66.67 3khf h VAL 1019Cb 0.36 1.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 3khf h VAL 1019CO 0.01 0.34 0.27 0.58 0.02 0.00 0.00 177.57 178.79 3khf h VAL 1020N 0.52 1.18 -0.78 2.57 2.07 -0.91 -0.59 116.25 120.32 3khf h VAL 1020Ca 0.11 -0.48 -0.04 0.00 0.82 0.00 0.00 66.70 67.11 3khf h VAL 1020Cb 0.49 0.56 -0.04 0.00 -1.52 0.00 0.00 31.29 30.78 3khf h VAL 1020CO 0.02 0.20 0.33 -0.33 0.02 0.00 0.00 177.57 177.81 3khf h GLU 1021N 0.69 1.14 -0.53 1.57 5.08 -1.07 -1.04 114.58 120.42 3khf h GLU 1021Ca 0.18 -0.19 -0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3khf h GLU 1021Cb 0.07 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.10 3khf h GLU 1021CO -0.03 0.91 0.33 1.25 -1.00 0.00 0.00 179.01 180.47 3khf h LEU 1022N 1.12 0.63 -0.56 1.33 5.85 -0.81 -1.31 115.31 121.56 3khf h LEU 1022Ca 0.26 -0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.88 3khf h LEU 1022Cb 0.18 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 3khf h LEU 1022CO -0.03 0.49 0.15 0.25 -0.34 0.00 0.00 178.44 178.96 3khf h LEU 1023N 0.71 0.84 -0.28 2.25 6.46 -0.83 -3.18 115.31 121.27 3khf h LEU 1023Ca 0.19 -0.23 -0.01 0.00 -0.12 0.00 0.00 57.88 57.72 3khf h LEU 1023Cb -0.03 -0.22 -0.00 0.00 -0.73 0.00 0.00 40.66 39.68 3khf h LEU 1023CO -0.04 0.85 -0.04 -0.07 -0.62 0.00 0.00 178.44 178.52 3khf h LEU 1024N 0.79 0.00 -1.03 2.25 3.38 -0.92 -3.33 115.31 116.45 3khf h LEU 1024Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 3khf h LEU 1024Cb 0.33 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.08 3khf h LEU 1024CO 0.00 0.04 0.00 0.07 0.09 0.00 0.00 178.44 178.64 3khf h LYS 1025N 0.00 0.00 -0.02 1.13 2.10 -1.22 -2.35 116.57 116.21 3khf h LYS 1025Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3khf h LYS 1025Cb 0.93 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.26 3khf h LYS 1025CO 0.00 0.00 0.00 -1.13 -2.00 0.00 0.00 179.45 176.32 3khf n SER 1026N -2.79 0.61 0.00 7.07 3.41 -1.25 -5.03 113.62 115.64 3khf n SER 1026Ca 0.02 -1.29 0.00 0.00 -0.26 0.00 0.00 58.87 57.34 3khf n SER 1026Cb 0.31 -0.01 0.00 0.00 -0.26 0.00 0.00 64.21 64.25 3khf n SER 1026CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3khf n GLY 1027N 1.03 0.99 1.06 5.00 0.00 -0.89 -4.09 105.19 108.30 3khf n GLY 1027Ca 0.20 -1.06 0.08 0.00 0.00 0.00 0.00 46.02 45.24 3khf n GLY 1027CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3khf n ASN 1028N 2.65 4.10 -3.99 1.61 5.03 -1.26 -4.90 115.26 118.50 3khf n ASN 1028Ca 0.00 -2.80 -0.08 0.00 0.87 0.00 0.00 54.58 52.56 3khf n ASN 1028Cb 0.00 -0.52 -0.10 0.00 -1.02 0.00 0.00 39.78 38.14 3khf n ASN 1028CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.26 173.84 3khf s LYS 1029N -2.46 0.55 0.13 3.52 -2.85 -1.26 -1.36 119.74 116.02 3khf s LYS 1029Ca 0.42 -0.89 0.03 0.00 -1.00 0.00 0.00 55.97 54.53 3khf s LYS 1029Cb 0.32 0.21 -0.04 0.00 -2.06 0.00 0.00 37.83 36.25 3khf s LYS 1029CO 0.12 -0.12 -0.08 0.96 0.10 0.00 0.00 175.35 176.33 3khf s ILE 1030N -2.89 0.96 0.09 3.79 -4.36 -0.35 -4.63 121.20 113.81 3khf s ILE 1030Ca -0.03 -2.01 0.05 0.00 -0.26 0.00 0.00 60.65 58.40 3khf s ILE 1030Cb 0.00 -1.82 -0.04 0.00 1.25 0.00 0.00 42.46 41.85 3khf s ILE 1030CO -0.06 -0.76 0.02 -0.94 0.24 0.00 0.00 174.94 173.44 3khf s SER 1031N -3.13 5.13 0.06 4.36 1.04 -1.26 -1.16 113.70 118.74 3khf s SER 1031Ca 0.16 -0.15 -0.16 0.00 0.48 0.00 0.00 55.95 56.28 3khf s SER 1031Cb 0.04 -1.26 0.03 0.00 0.10 0.00 0.00 66.02 64.93 3khf s SER 1031CO -0.01 0.17 0.36 -1.48 0.98 0.00 0.00 173.24 173.27 3khf s LEU 1032N -2.35 0.60 -0.09 2.42 2.34 -0.58 -0.68 118.68 120.35 3khf s LEU 1032Ca 0.27 -0.15 0.03 0.00 0.06 0.00 0.00 54.13 54.34 3khf s LEU 1032Cb -0.12 1.60 0.00 0.00 -0.56 0.00 0.00 46.19 47.12 3khf s LEU 1032CO 0.19 -0.68 -0.20 -0.13 -1.06 0.00 0.00 176.35 174.46 3khf s ARG 1033N -2.79 2.65 0.10 1.48 0.52 -0.30 -1.71 118.95 118.90 3khf s ARG 1033Ca -0.03 -0.74 0.04 0.00 -0.52 0.00 0.00 55.73 54.47 3khf s ARG 1033Cb -0.00 -2.04 -0.04 0.00 0.52 0.00 0.00 34.95 33.39 3khf s ARG 1033CO -0.05 0.12 -0.10 0.95 0.02 0.00 0.00 175.30 176.25 3khf s THR 1034N 0.46 0.98 0.60 0.02 -4.23 -1.26 -1.03 115.64 111.18 3khf s THR 1034Ca -0.17 -1.70 -0.19 0.00 -1.18 0.00 0.00 61.69 58.45 3khf s THR 1034Cb -0.17 -1.44 -0.03 0.00 1.34 0.00 0.00 72.50 72.20 3khf s THR 1034CO 0.07 -0.59 1.22 0.42 -0.54 0.00 0.00 174.62 175.20 3khf s THR 1035N -2.58 2.53 -0.19 3.99 -4.23 -0.49 -4.78 115.64 109.89 3khf s THR 1035Ca 0.07 0.33 0.01 0.00 -1.18 0.00 0.00 61.69 60.92 3khf s THR 1035Cb -0.02 -3.13 -0.21 0.00 1.34 0.00 0.00 72.50 70.48 3khf s THR 1035CO 0.00 -0.07 0.07 0.00 -0.54 0.00 0.00 174.62 174.08 3khf n ALA 1036N -1.65 1.26 -2.45 3.99 0.00 -1.26 -4.69 120.51 115.71 3khf n ALA 1036Ca 0.14 -0.93 -0.43 0.00 0.00 0.00 0.00 53.44 52.22 3khf n ALA 1036Cb 0.49 -0.36 -0.02 0.00 0.00 0.00 0.00 19.45 19.56 3khf n ALA 1036CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3khf s LEU 1037N -6.56 4.13 0.32 0.00 1.43 -1.26 -4.96 118.68 111.78 3khf s LEU 1037Ca -0.26 1.59 -0.29 0.00 -1.03 0.00 0.00 54.13 54.13 3khf s LEU 1037Cb 0.08 -3.54 -0.11 0.00 0.03 0.00 0.00 46.19 42.65 3khf s LEU 1037CO 0.70 -0.80 1.55 1.21 0.23 0.00 0.00 176.35 179.24 3khf n GLU 1038N 6.68 2.68 -3.23 1.70 2.13 -1.26 -4.95 120.64 124.39 3khf n GLU 1038Ca 0.14 0.95 -0.46 0.00 0.66 0.00 0.00 57.16 58.45 3khf n GLU 1038Cb 0.45 -2.71 -0.04 0.00 0.27 0.00 0.00 31.44 29.41 3khf n GLU 1038CO 0.00 0.00 0.00 -0.80 -0.41 0.00 0.00 177.13 175.92 3khf s ASN 1039N 0.25 6.29 0.66 4.31 0.01 -1.26 -5.05 114.94 120.15 3khf s ASN 1039Ca 0.60 -1.82 -0.07 0.00 -0.71 0.00 0.00 52.86 50.85 3khf s ASN 1039Cb -0.49 -2.25 0.03 0.00 0.41 0.00 0.00 41.25 38.96 3khf s ASN 1039CO 0.54 -0.91 0.98 0.42 -1.51 0.00 0.00 177.10 176.63 3khf s THR 1040N 1.77 3.03 -0.00 1.60 -4.23 -1.26 -4.65 115.64 111.90 3khf s THR 1040Ca 0.09 -0.03 0.00 0.00 -1.18 0.00 0.00 61.69 60.57 3khf s THR 1040Cb -0.24 -3.26 -0.04 0.00 1.34 0.00 0.00 72.50 70.30 3khf s THR 1040CO 0.02 -0.29 0.06 -0.70 -0.54 0.00 0.00 174.62 173.17 3khf s GLU 1041N -5.17 2.99 -0.03 3.99 2.12 -1.26 -5.12 118.70 116.21 3khf s GLU 1041Ca 0.57 -0.52 0.03 0.00 0.36 0.00 0.00 54.97 55.41 3khf s GLU 1041Cb -0.11 -2.81 0.00 0.00 0.26 0.00 0.00 34.13 31.48 3khf s GLU 1041CO 0.46 0.64 -0.11 0.99 -0.54 0.00 0.00 175.26 176.70 3khf s THR 1042N -1.17 0.95 0.00 -1.70 2.01 -1.26 -5.14 115.64 109.33 3khf s THR 1042Ca 0.22 -0.44 -0.20 0.00 0.31 0.00 0.00 61.69 61.58 3khf s THR 1042Cb -0.12 -0.84 -0.05 0.00 0.01 0.00 0.00 72.50 71.50 3khf s THR 1042CO 0.13 0.29 0.58 -0.44 -0.69 0.00 0.00 174.62 174.50 3khf s SER 1043N 0.22 6.97 0.00 3.53 0.01 -1.26 -5.36 113.70 117.82 3khf s SER 1043Ca -0.05 1.16 0.00 0.00 1.31 0.00 0.00 55.95 58.37 3khf s SER 1043Cb -0.10 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 63.77 3khf s SER 1043CO 0.01 0.13 0.09 1.33 0.41 0.00 0.00 173.24 175.21