#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 2.70 0.49 -0.14 0.04 -1.26 -5.00 135.00 131.83 3khf s PRO 949 Ca 0.00 1.12 -0.21 0.00 0.04 0.00 0.00 61.00 61.95 3khf s PRO 949 Cb 0.00 -1.95 -0.08 0.00 0.04 0.00 0.00 34.50 32.51 3khf s PRO 949 CO 0.00 -1.30 1.08 -1.25 0.04 0.00 0.00 177.00 175.58 3khf s PRO 950 N -4.77 3.69 -0.08 0.56 0.04 -1.26 -4.88 135.00 128.31 3khf s PRO 950 Ca 0.61 1.51 -0.30 0.00 0.04 0.00 0.00 61.00 62.86 3khf s PRO 950 Cb -0.16 -2.15 -0.02 0.00 0.04 0.00 0.00 34.50 32.21 3khf s PRO 950 CO 0.52 -0.55 1.12 0.42 0.04 0.00 0.00 177.00 178.54 3khf s ILE 951 N -1.82 4.47 -0.30 0.56 1.01 0.25 -4.84 121.20 120.53 3khf s ILE 951 Ca 0.68 1.77 -0.04 0.00 0.00 0.00 0.00 60.65 63.06 3khf s ILE 951 Cb -0.21 -4.14 0.03 0.00 0.01 0.00 0.00 42.46 38.15 3khf s ILE 951 CO 0.25 -0.00 0.04 -0.69 0.00 0.00 0.00 174.94 174.53 3khf s VAL 952 N 2.15 3.46 -0.07 2.92 1.01 -1.26 -0.51 120.40 128.10 3khf s VAL 952 Ca 0.53 -1.05 -0.10 0.00 0.00 0.00 0.00 61.98 61.36 3khf s VAL 952 Cb -0.22 -2.87 -0.05 0.00 0.00 0.00 0.00 36.38 33.24 3khf s VAL 952 CO 0.20 -0.01 0.25 -0.63 0.00 0.00 0.00 175.10 174.91 3khf s ILE 953 N 1.38 5.32 -0.20 2.22 1.01 -0.18 -4.88 121.20 125.85 3khf s ILE 953 Ca -0.01 0.45 0.01 0.00 0.00 0.00 0.00 60.65 61.10 3khf s ILE 953 Cb -0.18 -3.53 0.05 0.00 0.01 0.00 0.00 42.46 38.81 3khf s ILE 953 CO 0.00 0.59 -0.09 -2.28 0.00 0.00 0.00 174.94 173.17 3khf s HIS 954 N -1.06 2.37 0.00 3.97 2.46 -1.26 -1.86 115.29 119.92 3khf s HIS 954 Ca 0.19 -1.60 0.00 0.00 0.47 0.00 0.00 55.06 54.12 3khf s HIS 954 Cb -0.14 -1.61 0.00 0.00 -0.13 0.00 0.00 32.58 30.70 3khf s HIS 954 CO 0.08 -0.74 0.00 -1.13 -2.47 0.00 0.00 174.74 170.48 3khf n SER 955 N 4.69 0.00 -1.16 9.88 3.41 0.24 -4.75 113.62 125.93 3khf n SER 955 Ca -0.14 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.45 3khf n SER 955 Cb 0.46 0.00 0.10 0.00 -0.26 0.00 0.00 64.21 64.51 3khf n SER 955 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3khf n GLY 957 N 5.00 2.37 0.59 5.00 0.00 -1.26 -4.73 105.19 112.16 3khf n GLY 957 Ca 0.00 -0.32 -0.05 0.00 0.00 0.00 0.00 46.02 45.65 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 0.09 1.56 -1.61 1.61 -0.00 -1.26 -5.07 118.16 113.49 3khf n LYS 958 Ca 0.14 -0.60 -0.39 0.00 -0.00 0.00 0.00 58.31 57.46 3khf n LYS 958 Cb 0.71 0.20 0.04 0.00 -0.00 0.00 0.00 35.03 35.98 3khf n LYS 958 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 3khf n LYS 959 N -0.19 1.02 0.09 -1.58 4.76 -1.26 -4.91 118.16 116.08 3khf n LYS 959 Ca -0.03 0.38 -0.02 0.00 -2.87 0.00 0.00 58.31 55.77 3khf n LYS 959 Cb 0.11 -2.11 0.22 0.00 -1.84 0.00 0.00 35.03 31.40 3khf n LYS 959 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 3khf h TYR 960 N 0.78 0.31 -0.11 2.13 0.05 -1.98 -3.44 116.97 114.70 3khf h TYR 960 Ca -0.47 -0.08 0.00 0.00 0.05 0.00 0.00 58.73 58.22 3khf h TYR 960 Cb 1.36 -0.07 0.00 0.00 1.01 0.00 0.00 36.73 39.03 3khf h TYR 960 CO 0.39 0.63 0.00 0.41 -1.05 0.00 0.00 178.16 178.54 3khf n GLY 961 N -0.18 1.23 3.16 3.88 0.00 -1.26 -1.27 105.19 110.75 3khf n GLY 961 Ca -0.01 -0.12 -0.09 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.11 0.61 0.21 1.61 -0.12 -1.26 -0.38 117.98 116.54 3khf s PHE 962 Ca 0.00 -1.05 0.11 0.00 -0.05 0.00 0.00 56.93 55.94 3khf s PHE 962 Cb 0.00 -0.35 -0.04 0.00 -0.63 0.00 0.00 43.02 42.00 3khf s PHE 962 CO 0.00 -0.51 -0.18 -1.54 -0.05 0.00 0.00 175.22 172.95 3khf s SER 963 N -2.98 3.77 0.03 1.98 1.04 -0.17 -4.99 113.70 112.38 3khf s SER 963 Ca 0.16 -0.79 -0.04 0.00 0.48 0.00 0.00 55.95 55.76 3khf s SER 963 Cb 0.07 -0.44 -0.02 0.00 0.10 0.00 0.00 66.02 65.73 3khf s SER 963 CO -0.04 0.10 0.05 -1.48 0.98 0.00 0.00 173.24 172.85 3khf s LEU 964 N -2.91 1.99 0.10 2.42 2.34 -1.26 -0.51 118.68 120.86 3khf s LEU 964 Ca 0.24 -0.55 0.09 0.00 0.06 0.00 0.00 54.13 53.96 3khf s LEU 964 Cb -0.08 0.42 -0.04 0.00 -0.56 0.00 0.00 46.19 45.93 3khf s LEU 964 CO 0.13 -0.45 -0.18 -0.13 -1.06 0.00 0.00 176.35 174.66 3khf s ARG 965 N -2.34 1.83 -0.36 1.48 0.52 -0.32 -4.88 118.95 114.87 3khf s ARG 965 Ca -0.07 -1.15 -0.16 0.00 -0.52 0.00 0.00 55.73 53.83 3khf s ARG 965 Cb -0.03 -2.12 -0.00 0.00 0.52 0.00 0.00 34.95 33.31 3khf s ARG 965 CO -0.04 0.49 0.41 0.00 0.02 0.00 0.00 175.30 176.18 3khf s ALA 966 N -1.11 3.48 -0.25 2.13 0.00 -1.26 -1.15 121.76 123.60 3khf s ALA 966 Ca 0.17 -1.24 -0.13 0.00 0.00 0.00 0.00 51.96 50.77 3khf s ALA 966 Cb -0.11 -2.91 -0.04 0.00 0.00 0.00 0.00 23.12 20.06 3khf s ALA 966 CO 0.09 -1.21 0.26 0.42 0.00 0.00 0.00 175.76 175.32 3khf s ILE 967 N 2.11 5.27 -0.49 0.00 -1.09 0.10 -4.89 121.20 122.23 3khf s ILE 967 Ca 0.13 0.36 -0.29 0.00 -2.23 0.00 0.00 60.65 58.63 3khf s ILE 967 Cb -0.16 -3.60 0.02 0.00 -1.58 0.00 0.00 42.46 37.14 3khf s ILE 967 CO 0.12 0.25 1.23 -0.13 -1.23 0.00 0.00 174.94 175.18 3khf s ARG 968 N 1.57 3.63 -0.44 2.79 0.52 -1.26 -1.08 118.95 124.68 3khf s ARG 968 Ca 0.11 0.58 -0.16 0.00 -0.52 0.00 0.00 55.73 55.74 3khf s ARG 968 Cb -0.15 -3.97 0.03 0.00 0.52 0.00 0.00 34.95 31.39 3khf s ARG 968 CO 0.08 -1.51 0.40 0.08 0.02 0.00 0.00 175.30 174.37 3khf s VAL 969 N 4.87 5.15 0.45 3.52 1.01 -0.81 -4.94 120.40 129.64 3khf s VAL 969 Ca 0.50 -0.61 -0.12 0.00 0.00 0.00 0.00 61.98 61.76 3khf s VAL 969 Cb -0.09 -4.05 -0.06 0.00 0.00 0.00 0.00 36.38 32.18 3khf s VAL 969 CO 0.31 -0.45 0.83 -0.31 0.00 0.00 0.00 175.10 175.48 3khf s TYR 970 N 1.94 3.48 -0.54 5.22 2.02 -1.26 -1.76 117.35 126.45 3khf s TYR 970 Ca 0.08 1.15 0.08 0.00 -0.37 0.00 0.00 57.07 58.00 3khf s TYR 970 Cb -0.19 -2.53 -0.04 0.00 -0.40 0.00 0.00 41.96 38.80 3khf s TYR 970 CO 0.11 -0.21 0.44 0.00 -1.57 0.00 0.00 175.55 174.32 3khf n MET 971 N -1.49 3.36 0.00 -0.62 3.85 -1.26 -5.02 117.12 115.94 3khf n MET 971 Ca 0.03 -0.28 0.00 0.00 -1.00 0.00 0.00 57.70 56.46 3khf n MET 971 Cb 0.54 -0.93 0.00 0.00 -1.05 0.00 0.00 33.22 31.78 3khf n MET 971 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 3khf n GLY 972 N 0.97 3.00 0.90 3.17 0.00 -1.26 -5.04 105.19 106.93 3khf n GLY 972 Ca 0.02 -0.50 0.11 0.00 0.00 0.00 0.00 46.02 45.65 3khf n GLY 972 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3khf n ASP 973 N 0.00 2.69 -4.95 1.61 8.00 -1.26 -4.93 116.55 117.71 3khf n ASP 973 Ca 0.00 -1.88 -0.24 0.00 0.71 0.00 0.00 54.79 53.38 3khf n ASP 973 Cb 0.00 -0.19 0.01 0.00 -0.02 0.00 0.00 41.12 40.92 3khf n ASP 973 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 3khf s SER 974 N -1.50 5.85 -1.36 -2.24 0.01 -1.26 -4.99 113.70 108.21 3khf s SER 974 Ca 0.36 0.37 -0.12 0.00 1.31 0.00 0.00 55.95 57.86 3khf s SER 974 Cb 0.20 -1.61 0.11 0.00 0.21 0.00 0.00 66.02 64.93 3khf s SER 974 CO 0.29 -0.72 2.03 -0.67 0.41 0.00 0.00 173.24 174.58 3khf n ASP 975 N -2.13 4.53 -3.76 2.44 -0.08 -1.26 -4.83 116.55 111.46 3khf n ASP 975 Ca 0.01 -2.98 -0.15 0.00 -1.51 0.00 0.00 54.79 50.16 3khf n ASP 975 Cb 0.57 -1.57 -0.16 0.00 2.34 0.00 0.00 41.12 42.31 3khf n ASP 975 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 3khf s VAL 976 N 1.78 -0.06 0.08 5.18 1.01 -1.26 -5.16 120.40 121.97 3khf s VAL 976 Ca 0.43 0.22 -0.22 0.00 0.00 0.00 0.00 61.98 62.41 3khf s VAL 976 Cb 0.11 -0.12 0.06 0.00 0.00 0.00 0.00 36.38 36.43 3khf s VAL 976 CO -0.04 0.09 0.54 -0.72 0.00 0.00 0.00 175.10 174.98 3khf s TYR 977 N 1.16 -0.45 -0.20 5.22 1.13 -1.26 -4.27 117.35 118.68 3khf s TYR 977 Ca -0.08 0.41 -0.05 0.00 -1.41 0.00 0.00 57.07 55.93 3khf s TYR 977 Cb -0.13 0.40 -0.03 0.00 -1.10 0.00 0.00 41.96 41.11 3khf s TYR 977 CO -0.04 -0.71 0.00 0.99 -2.51 0.00 0.00 175.55 173.29 3khf s THR 978 N -2.92 4.03 -0.01 -3.49 2.01 -0.72 -4.90 115.64 109.64 3khf s THR 978 Ca -0.03 -0.29 -0.30 0.00 0.31 0.00 0.00 61.69 61.38 3khf s THR 978 Cb -0.00 -2.82 -0.03 0.00 0.01 0.00 0.00 72.50 69.65 3khf s THR 978 CO -0.06 0.43 1.07 -0.69 -0.69 0.00 0.00 174.62 174.69 3khf s VAL 979 N 0.90 4.57 -0.07 3.82 1.01 -1.26 -1.92 120.40 127.44 3khf s VAL 979 Ca 0.01 1.84 0.04 0.00 0.00 0.00 0.00 61.98 63.88 3khf s VAL 979 Cb -0.14 -4.18 -0.01 0.00 0.00 0.00 0.00 36.38 32.04 3khf s VAL 979 CO 0.02 0.11 -0.22 -1.00 0.00 0.00 0.00 175.10 174.01 3khf s HIS 980 N 1.32 2.55 -0.34 5.22 3.76 -0.24 -0.63 115.29 126.92 3khf s HIS 980 Ca 0.54 -0.69 -0.11 0.00 -0.15 0.00 0.00 55.06 54.65 3khf s HIS 980 Cb -0.23 -1.66 0.01 0.00 1.11 0.00 0.00 32.58 31.81 3khf s HIS 980 CO 0.26 -0.20 0.19 -1.01 -0.85 0.00 0.00 174.74 173.13 3khf s HIS 981 N -0.07 3.21 -0.11 1.40 3.76 -1.26 0.03 115.29 122.25 3khf s HIS 981 Ca -0.05 -0.71 0.03 0.00 -0.15 0.00 0.00 55.06 54.18 3khf s HIS 981 Cb -0.14 -2.41 0.00 0.00 1.11 0.00 0.00 32.58 31.14 3khf s HIS 981 CO 0.04 -0.53 -0.22 0.08 -0.85 0.00 0.00 174.74 173.27 3khf s VAL 982 N 1.60 1.91 0.03 -0.90 1.01 -0.30 -0.72 120.40 123.03 3khf s VAL 982 Ca 0.04 -0.92 -0.30 0.00 0.00 0.00 0.00 61.98 60.79 3khf s VAL 982 Cb -0.18 -1.67 -0.07 0.00 0.00 0.00 0.00 36.38 34.46 3khf s VAL 982 CO 0.07 0.53 1.49 -0.69 0.00 0.00 0.00 175.10 176.50 3khf s VAL 983 N 0.53 3.45 -0.15 2.92 1.01 0.20 -1.18 120.40 127.18 3khf s VAL 983 Ca -0.15 0.87 0.18 0.00 0.00 0.00 0.00 61.98 62.88 3khf s VAL 983 Cb -0.17 -3.56 -0.26 0.00 0.00 0.00 0.00 36.38 32.39 3khf s VAL 983 CO 0.05 -0.00 0.17 1.87 0.00 0.00 0.00 175.10 177.19 3khf n TRP 984 N 5.42 0.00 -3.53 5.22 -0.00 0.34 -0.20 117.44 124.69 3khf n TRP 984 Ca 0.14 0.00 -0.15 0.00 -0.00 0.00 0.00 57.50 57.49 3khf n TRP 984 Cb 0.42 -0.85 -0.05 0.00 -0.00 0.00 0.00 31.31 30.83 3khf n TRP 984 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 177.69 176.15 3khf s SER 985 N -5.18 -0.54 -0.04 5.87 1.04 -1.21 -4.71 113.70 108.93 3khf s SER 985 Ca -0.09 0.34 0.02 0.00 0.48 0.00 0.00 55.95 56.70 3khf s SER 985 Cb 0.08 0.52 0.01 0.00 0.10 0.00 0.00 66.02 66.73 3khf s SER 985 CO 0.83 -0.72 -0.08 -0.69 0.98 0.00 0.00 173.24 173.55 3khf s VAL 986 N -2.20 0.78 0.20 5.02 1.01 -1.26 -1.00 120.40 122.94 3khf s VAL 986 Ca -0.06 -0.32 -0.30 0.00 0.00 0.00 0.00 61.98 61.30 3khf s VAL 986 Cb -0.01 -0.73 -0.08 0.00 0.00 0.00 0.00 36.38 35.57 3khf s VAL 986 CO 0.01 0.26 1.02 -0.70 0.00 0.00 0.00 175.10 175.69 3khf s GLU 987 N 0.47 4.70 0.28 2.72 2.12 0.49 -4.97 118.70 124.51 3khf s GLU 987 Ca -0.08 1.60 -0.30 0.00 0.36 0.00 0.00 54.97 56.56 3khf s GLU 987 Cb -0.12 -3.29 -0.11 0.00 0.26 0.00 0.00 34.13 30.88 3khf s GLU 987 CO 0.01 0.26 1.54 -0.51 -0.54 0.00 0.00 175.26 176.02 3khf s ASP 988 N -0.51 6.46 -0.07 -1.70 1.01 -1.26 -2.35 116.67 118.25 3khf s ASP 988 Ca 0.46 2.86 0.00 0.00 0.71 0.00 0.00 52.55 56.58 3khf s ASP 988 Cb -0.27 -2.63 0.00 0.00 1.01 0.00 0.00 42.92 41.02 3khf s ASP 988 CO 0.34 -0.85 0.00 0.61 0.21 0.00 0.00 175.17 175.48 3khf n GLY 989 N 2.13 0.42 3.94 0.21 0.00 -1.26 -5.01 105.19 105.62 3khf n GLY 989 Ca 0.08 -0.09 -0.24 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.11 5.61 0.33 1.61 1.04 -0.99 -4.90 113.70 114.29 3khf s SER 990 Ca 0.00 0.45 0.05 0.00 0.48 0.00 0.00 55.95 56.93 3khf s SER 990 Cb 0.00 -1.51 0.68 0.00 0.10 0.00 0.00 66.02 65.28 3khf s SER 990 CO 0.00 -0.96 1.91 -0.65 0.98 0.00 0.00 173.24 174.52 3khf h PRO 991 N 0.05 0.82 -0.28 4.02 0.11 -1.84 -0.99 132.00 133.89 3khf h PRO 991 Ca -0.45 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.55 3khf h PRO 991 Cb 1.26 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 3khf h PRO 991 CO 0.58 0.55 -0.05 0.00 -0.21 0.00 0.00 178.00 178.87 3khf h ALA 992 N 1.56 0.39 -0.26 -0.75 0.00 -1.46 -2.04 119.26 116.70 3khf h ALA 992 Ca 0.39 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3khf h ALA 992 Cb 0.39 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3khf h ALA 992 CO -0.16 0.18 0.13 0.37 0.00 0.00 0.00 179.25 179.77 3khf h GLN 993 N 0.30 0.38 -0.71 0.00 4.15 -1.68 -2.25 115.11 115.30 3khf h GLN 993 Ca 0.07 -0.05 0.07 0.00 0.77 0.00 0.00 58.65 59.51 3khf h GLN 993 Cb 0.51 -0.07 -0.05 0.00 0.21 0.00 0.00 27.48 28.09 3khf h GLN 993 CO 0.02 0.36 0.47 0.93 -1.93 0.00 0.00 178.83 178.69 3khf h GLU 994 N 0.30 0.68 0.00 1.69 5.08 -1.10 -1.72 114.58 119.51 3khf h GLU 994 Ca 0.09 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3khf h GLU 994 Cb 0.11 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.20 3khf h GLU 994 CO -0.01 0.45 -0.01 0.00 -1.00 0.00 0.00 179.01 178.43 3khf n ALA 995 N -2.46 2.33 -0.09 3.43 0.00 -0.77 -4.93 120.51 118.01 3khf n ALA 995 Ca 0.11 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3khf n ALA 995 Cb 0.26 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.25 3khf n ALA 995 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khf n GLY 996 N 1.40 0.95 3.77 0.00 0.00 -0.65 -4.81 105.19 105.86 3khf n GLY 996 Ca 0.06 -0.02 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 3khf n GLY 996 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3khf s LEU 997 N 0.00 4.33 0.02 0.99 2.96 -0.87 -5.02 118.68 121.09 3khf s LEU 997 Ca 0.00 2.70 0.04 0.00 -0.22 0.00 0.00 54.13 56.65 3khf s LEU 997 Cb 0.00 -3.76 -0.02 0.00 0.50 0.00 0.00 46.19 42.91 3khf s LEU 997 CO 0.00 -0.69 -0.13 -0.13 -1.32 0.00 0.00 176.35 174.08 3khf s ARG 998 N -2.01 0.90 0.20 1.98 0.52 -1.26 -4.58 118.95 114.69 3khf s ARG 998 Ca 0.53 -0.65 -0.32 0.00 -0.52 0.00 0.00 55.73 54.76 3khf s ARG 998 Cb -0.39 -0.89 -0.15 0.00 0.52 0.00 0.00 34.95 34.04 3khf s ARG 998 CO 0.52 0.22 1.26 0.00 0.02 0.00 0.00 175.30 177.32 3khf n ALA 999 N 2.15 -0.06 0.00 2.13 0.00 -1.26 -1.85 120.51 121.62 3khf n ALA 999 Ca -0.17 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.71 3khf n ALA 999 Cb 0.55 -2.12 0.00 0.00 0.00 0.00 0.00 19.45 17.88 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 2.08 0.39 3.72 0.00 0.00 0.72 -4.96 105.19 107.15 3khf n GLY 1000Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.04 6.97 -0.19 1.61 1.01 -0.77 -4.72 116.67 118.54 3khf s ASP 1001Ca 0.00 2.17 -0.26 0.00 0.71 0.00 0.00 52.55 55.18 3khf s ASP 1001Cb 0.00 -2.59 -0.01 0.00 1.01 0.00 0.00 42.92 41.33 3khf s ASP 1001CO 0.00 -0.53 0.85 -0.22 0.21 0.00 0.00 175.17 175.48 3khf s LEU 1002N 0.89 4.15 -0.27 1.23 2.96 0.15 -0.63 118.68 127.16 3khf s LEU 1002Ca 0.60 1.17 -0.23 0.00 -0.22 0.00 0.00 54.13 55.45 3khf s LEU 1002Cb -0.33 -3.26 -0.01 0.00 0.50 0.00 0.00 46.19 43.10 3khf s LEU 1002CO 0.31 -0.45 0.77 -0.63 -1.32 0.00 0.00 176.35 175.03 3khf s ILE 1003N 2.39 4.85 -0.17 6.68 1.01 0.10 -1.13 121.20 134.93 3khf s ILE 1003Ca 0.38 1.31 0.18 0.00 0.00 0.00 0.00 60.65 62.52 3khf s ILE 1003Cb -0.16 -4.09 -0.25 0.00 0.01 0.00 0.00 42.46 37.97 3khf s ILE 1003CO 0.11 -0.13 0.12 0.35 0.00 0.00 0.00 174.94 175.39 3khf n THR 1004N 5.36 1.14 -3.85 2.92 -2.24 0.08 -4.50 114.28 113.20 3khf n THR 1004Ca 0.03 -0.77 -0.12 0.00 -2.27 0.00 0.00 64.05 60.93 3khf n THR 1004Cb 0.48 -0.42 -0.12 0.00 -2.10 0.00 0.00 70.33 68.17 3khf n THR 1004CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 3khf s HIS 1005N -2.59 -0.07 -0.15 4.78 3.76 -1.15 -1.08 115.29 118.78 3khf s HIS 1005Ca -0.09 0.18 0.00 0.00 -0.15 0.00 0.00 55.06 55.00 3khf s HIS 1005Cb 0.07 0.01 0.03 0.00 1.11 0.00 0.00 32.58 33.79 3khf s HIS 1005CO 0.79 -0.14 -0.12 0.42 -0.85 0.00 0.00 174.74 174.84 3khf s ILE 1006N -0.44 1.48 -1.56 0.60 1.01 -0.31 -1.63 121.20 120.35 3khf s ILE 1006Ca -0.05 -0.64 -0.14 0.00 0.00 0.00 0.00 60.65 59.82 3khf s ILE 1006Cb -0.03 -1.44 0.10 0.00 0.01 0.00 0.00 42.46 41.09 3khf s ILE 1006CO 0.01 0.39 0.90 0.59 0.00 0.00 0.00 174.94 176.83 3khf n ASN 1007N 4.79 -4.10 0.00 3.58 3.02 0.68 -1.49 115.26 121.74 3khf n ASN 1007Ca -0.16 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.55 3khf n ASN 1007Cb 0.49 -3.58 0.00 0.00 -0.61 0.00 0.00 39.78 36.08 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 -1.62 2.18 3.70 7.41 0.00 -1.26 -5.02 105.19 110.58 3khf n GLY 1008Ca 0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 3khf n GLY 1008CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3khf s GLU 1009N -0.24 4.29 0.21 1.61 2.12 -0.55 -5.03 118.70 121.10 3khf s GLU 1009Ca 0.00 0.42 -0.32 0.00 0.36 0.00 0.00 54.97 55.44 3khf s GLU 1009Cb 0.00 -3.48 -0.11 0.00 0.26 0.00 0.00 34.13 30.80 3khf s GLU 1009CO 0.00 0.06 1.66 0.45 -0.54 0.00 0.00 175.26 176.89 3khf s SER 1010N 0.79 6.43 0.00 -1.70 0.15 -1.26 -1.16 113.70 116.95 3khf s SER 1010Ca 0.25 2.81 0.03 0.00 0.70 0.00 0.00 55.95 59.75 3khf s SER 1010Cb -0.15 -2.60 -0.00 0.00 -1.71 0.00 0.00 66.02 61.55 3khf s SER 1010CO 0.10 -0.92 0.38 1.33 1.20 0.00 0.00 173.24 175.32 3khf n VAL 1011N 3.73 0.00 -1.69 4.45 0.24 -0.24 -4.91 118.33 119.92 3khf n VAL 1011Ca 0.14 -0.47 -0.45 0.00 -2.04 0.00 0.00 64.34 61.53 3khf n VAL 1011Cb 0.36 1.04 -0.03 0.00 -1.47 0.00 0.00 33.84 33.74 3khf n VAL 1011CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3khf n LEU 1012N -0.41 3.38 0.00 1.34 7.99 -1.24 -1.83 117.00 126.22 3khf n LEU 1012Ca 0.01 1.09 0.00 0.00 -0.01 0.00 0.00 56.01 57.11 3khf n LEU 1012Cb 0.07 -1.47 0.00 0.00 -0.11 0.00 0.00 43.42 41.91 3khf n LEU 1012CO 0.04 -0.19 0.00 0.61 -1.51 0.00 0.00 177.39 176.34 3khf n GLY 1013N 3.20 2.27 3.77 -0.72 0.00 0.20 -4.98 105.19 108.94 3khf n GLY 1013Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 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 4.02 0.76 0.99 1.43 -0.76 -4.40 118.68 120.71 3khf s LEU 1014Ca 0.00 2.26 -0.11 0.00 -1.03 0.00 0.00 54.13 55.25 3khf s LEU 1014Cb 0.00 -4.25 0.05 0.00 0.03 0.00 0.00 46.19 42.02 3khf s LEU 1014CO 0.00 -0.86 1.09 0.68 0.23 0.00 0.00 176.35 177.49 3khf s VAL 1015N -1.58 3.36 0.18 -1.59 -7.23 -1.26 -4.73 120.40 107.55 3khf s VAL 1015Ca 0.63 0.46 -0.18 0.00 -1.81 0.00 0.00 61.98 61.08 3khf s VAL 1015Cb -0.27 -2.96 0.13 0.00 0.56 0.00 0.00 36.38 33.83 3khf s VAL 1015CO 0.33 -0.56 1.63 -0.74 -0.31 0.00 0.00 175.10 175.46 3khf h HIS 1016N -0.98 -0.47 0.00 2.82 2.76 -1.95 -1.73 115.15 115.60 3khf h HIS 1016Ca -0.44 0.05 -0.02 0.00 -2.20 0.00 0.00 60.37 57.76 3khf h HIS 1016Cb 1.23 0.28 -0.00 0.00 1.55 0.00 0.00 27.41 30.46 3khf h HIS 1016CO 0.58 -0.27 -0.11 0.52 -1.30 0.00 0.00 177.93 177.34 3khf h MET 1017N -0.09 0.00 -0.55 5.26 2.86 -1.99 -0.54 114.93 119.88 3khf h MET 1017Ca 0.22 0.00 -0.10 0.00 -2.06 0.00 0.00 59.70 57.76 3khf h MET 1017Cb 0.43 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.07 3khf h MET 1017CO -0.52 0.11 -0.05 -0.44 1.06 0.00 0.00 176.91 177.07 3khf h ASP 1018N 0.00 0.99 -0.21 1.22 3.32 -1.69 -0.97 116.42 119.08 3khf h ASP 1018Ca -0.00 -0.30 -0.16 0.00 0.02 0.00 0.00 57.03 56.59 3khf h ASP 1018Cb 0.75 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 40.03 3khf h ASP 1018CO 0.01 1.07 -0.50 0.58 -1.72 0.00 0.00 179.24 178.68 3khf h VAL 1019N 0.90 1.31 -0.74 -1.35 2.07 -1.10 -2.34 116.25 115.00 3khf h VAL 1019Ca 0.15 -1.72 0.08 0.00 0.82 0.00 0.00 66.70 66.03 3khf h VAL 1019Cb 0.60 1.83 -0.06 0.00 -1.52 0.00 0.00 31.29 32.14 3khf h VAL 1019CO 0.04 0.54 0.42 0.58 0.02 0.00 0.00 177.57 179.17 3khf h VAL 1020N 0.43 0.94 -0.56 2.57 2.07 -1.06 -1.58 116.25 119.06 3khf h VAL 1020Ca -0.00 -0.25 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 3khf h VAL 1020Cb 1.11 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 30.99 3khf h VAL 1020CO 0.11 0.13 0.27 -0.08 0.02 0.00 0.00 177.57 178.03 3khf h GLU 1021N 0.73 0.80 -0.92 1.57 4.81 -1.06 0.84 114.58 121.34 3khf h GLU 1021Ca 0.35 -0.11 0.03 0.00 -0.13 0.00 0.00 59.36 59.50 3khf h GLU 1021Cb 0.27 -0.15 -0.05 0.00 0.63 0.00 0.00 28.75 29.45 3khf h GLU 1021CO -0.22 0.65 0.61 -0.07 -0.73 0.00 0.00 179.01 179.25 3khf h LEU 1022N 0.75 1.00 -0.14 1.64 3.38 -0.83 -1.21 115.31 119.91 3khf h LEU 1022Ca 0.19 -0.01 -0.05 0.00 0.09 0.00 0.00 57.88 58.10 3khf h LEU 1022Cb 0.11 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 3khf h LEU 1022CO -0.03 0.69 -0.11 -0.07 0.09 0.00 0.00 178.44 179.02 3khf h LEU 1023N 1.17 0.34 -1.37 1.67 3.38 -0.78 -2.60 115.31 117.11 3khf h LEU 1023Ca 0.37 -0.46 0.05 0.00 0.09 0.00 0.00 57.88 57.93 3khf h LEU 1023Cb 0.01 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.62 3khf h LEU 1023CO -0.11 0.72 0.47 -0.07 0.09 0.00 0.00 178.44 179.54 3khf h LEU 1024N -0.04 0.69 -0.20 1.67 3.38 -0.48 -2.89 115.31 117.43 3khf h LEU 1024Ca 0.03 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3khf h LEU 1024Cb 0.62 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.21 3khf h LEU 1024CO 0.03 0.47 -0.45 0.29 0.09 0.00 0.00 178.44 178.86 3khf n LYS 1025N -4.47 0.33 -1.20 1.13 4.01 -0.49 -4.90 118.16 112.57 3khf n LYS 1025Ca 0.10 -0.20 -0.31 0.00 -0.51 0.00 0.00 58.31 57.39 3khf n LYS 1025Cb 0.17 -1.50 0.11 0.00 -0.51 0.00 0.00 35.03 33.31 3khf n LYS 1025CO 0.00 0.00 0.00 -1.54 -1.11 0.00 0.00 177.40 174.75 3khf s SER 1026N -2.81 4.06 0.00 4.39 1.04 -0.98 -5.06 113.70 114.34 3khf s SER 1026Ca 0.16 1.74 0.00 0.00 0.48 0.00 0.00 55.95 58.33 3khf s SER 1026Cb 0.18 -2.42 0.00 0.00 0.10 0.00 0.00 66.02 63.88 3khf s SER 1026CO 0.65 -2.30 0.00 0.61 0.98 0.00 0.00 173.24 173.17 3khf n GLY 1027N -1.08 0.53 0.27 7.32 0.00 -1.26 -4.94 105.19 106.03 3khf n GLY 1027Ca 0.09 -1.74 0.08 0.00 0.00 0.00 0.00 46.02 44.45 3khf n GLY 1027CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3khf h ASN 1028N 0.00 0.02 -3.31 1.61 2.35 -1.94 -3.42 115.58 110.89 3khf h ASN 1028Ca 0.00 -0.00 -0.67 0.00 -0.55 0.00 0.00 56.30 55.08 3khf h ASN 1028Cb 0.00 -0.00 -0.16 0.00 0.05 0.00 0.00 38.32 38.21 3khf h ASN 1028CO 0.00 0.01 -0.62 -0.54 -1.65 0.00 0.00 177.43 174.63 3khf s LYS 1029N -5.08 3.15 -0.00 0.81 1.02 -1.26 0.80 119.74 119.16 3khf s LYS 1029Ca -0.05 -0.41 -0.02 0.00 0.02 0.00 0.00 55.97 55.51 3khf s LYS 1029Cb 0.17 -2.85 -0.00 0.00 -0.52 0.00 0.00 37.83 34.63 3khf s LYS 1029CO 0.67 0.62 0.04 -1.50 -0.92 0.00 0.00 175.35 174.27 3khf s ILE 1030N -0.65 0.05 -0.19 2.17 2.07 -0.78 -4.99 121.20 118.89 3khf s ILE 1030Ca 0.10 -0.41 -0.03 0.00 -1.41 0.00 0.00 60.65 58.91 3khf s ILE 1030Cb -0.12 -0.21 -0.01 0.00 0.13 0.00 0.00 42.46 42.26 3khf s ILE 1030CO 0.02 -0.23 -0.07 -0.44 -1.91 0.00 0.00 174.94 172.31 3khf s SER 1031N -0.70 4.18 -0.14 4.50 0.01 -1.26 -1.02 113.70 119.29 3khf s SER 1031Ca -0.08 -0.38 0.02 0.00 1.31 0.00 0.00 55.95 56.82 3khf s SER 1031Cb -0.05 -1.70 0.00 0.00 0.21 0.00 0.00 66.02 64.49 3khf s SER 1031CO -0.00 0.03 -0.19 -0.76 0.41 0.00 0.00 173.24 172.73 3khf s LEU 1032N 1.16 2.29 -0.11 2.44 1.43 0.34 -0.23 118.68 126.00 3khf s LEU 1032Ca 0.02 -0.52 -0.18 0.00 -1.03 0.00 0.00 54.13 52.42 3khf s LEU 1032Cb -0.14 -1.50 -0.04 0.00 0.03 0.00 0.00 46.19 44.54 3khf s LEU 1032CO -0.02 0.10 0.46 -0.13 0.23 0.00 0.00 176.35 177.00 3khf s ARG 1033N 0.69 4.31 0.09 1.70 0.52 -0.65 -0.58 118.95 125.03 3khf s ARG 1033Ca -0.09 0.43 0.01 0.00 -0.52 0.00 0.00 55.73 55.57 3khf s ARG 1033Cb -0.16 -3.42 -0.04 0.00 0.52 0.00 0.00 34.95 31.85 3khf s ARG 1033CO 0.01 0.21 -0.06 0.95 0.02 0.00 0.00 175.30 176.43 3khf s THR 1034N 0.47 0.60 -0.04 0.02 -4.23 -1.26 -0.74 115.64 110.47 3khf s THR 1034Ca 0.25 -1.87 -0.03 0.00 -1.18 0.00 0.00 61.69 58.86 3khf s THR 1034Cb -0.15 -1.60 0.01 0.00 1.34 0.00 0.00 72.50 72.09 3khf s THR 1034CO 0.10 -0.87 0.10 0.28 -0.54 0.00 0.00 174.62 173.68 3khf s THR 1035N -3.58 -0.00 0.02 3.99 -1.32 -0.29 -4.95 115.64 109.52 3khf s THR 1035Ca 0.10 0.00 0.02 0.00 -1.21 0.00 0.00 61.69 60.60 3khf s THR 1035Cb 0.05 -0.14 -0.02 0.00 -1.51 0.00 0.00 72.50 70.88 3khf s THR 1035CO -0.05 0.00 -0.06 0.00 -2.21 0.00 0.00 174.62 172.30 3khf s ALA 1036N 0.07 0.46 0.00 11.08 0.00 -1.26 -0.67 121.76 131.43 3khf s ALA 1036Ca -0.00 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.44 3khf s ALA 1036Cb -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23.12 23.11 3khf s ALA 1036CO 0.00 0.02 0.00 1.28 0.00 0.00 0.00 175.76 177.06 3khf n LEU 1037N 2.10 0.00 -4.77 0.00 4.77 -1.26 -4.99 117.00 112.85 3khf n LEU 1037Ca -0.19 0.00 -0.40 0.00 -0.03 0.00 0.00 56.01 55.39 3khf n LEU 1037Cb 0.56 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.64 3khf n LEU 1037CO 0.23 0.00 1.03 -1.61 -1.33 0.00 0.00 177.39 175.71 3khf s GLU 1038N 1.09 4.13 0.00 3.23 0.41 -1.26 -4.88 118.70 121.42 3khf s GLU 1038Ca 0.00 2.33 0.27 0.00 -0.41 0.00 0.00 54.97 57.16 3khf s GLU 1038Cb 0.00 -2.93 1.53 0.00 -1.78 0.00 0.00 34.13 30.95 3khf s GLU 1038CO 0.00 -0.42 1.99 0.27 -0.49 0.00 0.00 175.26 176.61 3khf n ASN 1039N 0.45 0.18 -3.78 -0.19 0.23 -1.26 -4.79 115.26 106.10 3khf n ASN 1039Ca 0.02 -1.21 -0.11 0.00 -0.53 0.00 0.00 54.58 52.75 3khf n ASN 1039Cb 0.41 -0.00 -0.07 0.00 -2.08 0.00 0.00 39.78 38.04 3khf n ASN 1039CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 3khf s THR 1040N -1.99 0.10 0.76 5.53 -4.23 -1.26 -5.06 115.64 109.48 3khf s THR 1040Ca 0.40 -0.80 -0.11 0.00 -1.18 0.00 0.00 61.69 60.00 3khf s THR 1040Cb 0.19 -1.03 0.05 0.00 1.34 0.00 0.00 72.50 73.05 3khf s THR 1040CO 0.31 -0.44 1.10 -1.83 -0.54 0.00 0.00 174.62 173.22 3khf s GLU 1041N -2.91 2.38 -0.14 3.99 1.03 -1.26 -5.09 118.70 116.70 3khf s GLU 1041Ca -0.02 0.55 0.01 0.00 0.03 0.00 0.00 54.97 55.54 3khf s GLU 1041Cb 0.00 -1.96 -0.00 0.00 -0.80 0.00 0.00 34.13 31.37 3khf s GLU 1041CO -0.06 -1.39 -0.18 0.99 -1.33 0.00 0.00 175.26 173.29 3khf s THR 1042N -3.25 2.51 -0.05 1.83 2.01 -1.26 -5.11 115.64 112.32 3khf s THR 1042Ca 0.60 -0.84 -0.26 0.00 0.31 0.00 0.00 61.69 61.50 3khf s THR 1042Cb -0.13 -2.03 -0.03 0.00 0.01 0.00 0.00 72.50 70.32 3khf s THR 1042CO 0.53 0.53 0.83 -0.55 -0.69 0.00 0.00 174.62 175.27 3khf s SER 1043N 0.63 7.15 0.00 3.53 0.15 -1.26 -5.34 113.70 118.56 3khf s SER 1043Ca -0.09 1.39 0.00 0.00 0.70 0.00 0.00 55.95 57.94 3khf s SER 1043Cb -0.16 -2.48 0.00 0.00 -1.71 0.00 0.00 66.02 61.67 3khf s SER 1043CO 0.03 -0.21 0.19 1.33 1.20 0.00 0.00 173.24 175.78