#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr8 s THR 953 N 0.00 4.69 -0.07 2.61 2.01 -1.26 -4.56 115.64 119.06 3kr8 s THR 953 Ca 0.00 1.60 0.04 0.00 0.31 0.00 0.00 61.69 63.65 3kr8 s THR 953 Cb 0.00 -4.10 -0.02 0.00 0.01 0.00 0.00 72.50 68.39 3kr8 s THR 953 CO 0.00 0.39 -0.20 -0.63 -0.69 0.00 0.00 174.62 173.50 3kr8 s ILE 954 N -0.24 2.54 -0.16 1.82 1.01 0.04 -4.97 121.20 121.23 3kr8 s ILE 954 Ca 0.37 -0.89 -0.03 0.00 0.00 0.00 0.00 60.65 60.11 3kr8 s ILE 954 Cb -0.21 -1.98 -0.02 0.00 0.01 0.00 0.00 42.46 40.26 3kr8 s ILE 954 CO 0.23 0.57 -0.06 -0.76 0.00 0.00 0.00 174.94 174.92 3kr8 s LEU 955 N -0.21 3.05 -0.17 2.97 1.43 -1.26 -0.40 118.68 124.08 3kr8 s LEU 955 Ca -0.01 -0.23 -0.01 0.00 -1.03 0.00 0.00 54.13 52.85 3kr8 s LEU 955 Cb -0.13 -1.73 -0.00 0.00 0.03 0.00 0.00 46.19 44.35 3kr8 s LEU 955 CO 0.03 0.13 -0.11 -0.63 0.23 0.00 0.00 176.35 176.00 3kr8 s ILE 956 N 0.58 2.95 0.33 -0.59 -1.09 -0.81 -4.94 121.20 117.62 3kr8 s ILE 956 Ca -0.04 -0.66 -0.28 0.00 -2.23 0.00 0.00 60.65 57.44 3kr8 s ILE 956 Cb -0.15 -2.28 -0.09 0.00 -1.58 0.00 0.00 42.46 38.36 3kr8 s ILE 956 CO 0.03 0.49 1.13 -1.81 -1.23 0.00 0.00 174.94 173.54 3kr8 s ASP 957 N 0.99 6.99 -0.08 3.58 -0.00 -1.26 -0.45 116.67 126.44 3kr8 s ASP 957 Ca -0.01 2.30 -0.12 0.00 -0.00 0.00 0.00 52.55 54.71 3kr8 s ASP 957 Cb -0.15 -2.62 -0.05 0.00 -0.00 0.00 0.00 42.92 40.10 3kr8 s ASP 957 CO -0.01 -0.34 0.31 -0.76 -0.00 0.00 0.00 175.17 174.36 3kr8 s LEU 958 N -1.86 4.39 0.34 1.23 1.43 0.37 -4.87 118.68 119.70 3kr8 s LEU 958 Ca 0.49 0.70 -0.28 0.00 -1.03 0.00 0.00 54.13 54.02 3kr8 s LEU 958 Cb -0.31 -2.39 -0.10 0.00 0.03 0.00 0.00 46.19 43.42 3kr8 s LEU 958 CO 0.40 0.28 1.20 -0.55 0.23 0.00 0.00 176.35 177.91 3kr8 s SER 959 N -0.61 6.85 0.47 2.29 0.15 -1.26 -4.60 113.70 116.99 3kr8 s SER 959 Ca 0.19 2.46 0.32 0.00 0.70 0.00 0.00 55.95 59.62 3kr8 s SER 959 Cb -0.14 -2.63 1.71 0.00 -1.71 0.00 0.00 66.02 63.24 3kr8 s SER 959 CO 0.08 -0.45 1.98 -0.65 1.20 0.00 0.00 173.24 175.40 3kr8 h PRO 960 N 3.29 0.00 -0.00 5.44 0.11 -1.97 -0.50 132.00 138.37 3kr8 h PRO 960 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3kr8 h PRO 960 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3kr8 h PRO 960 CO 0.65 0.00 -0.19 -0.25 -0.21 0.00 0.00 178.00 178.00 3kr8 n ASP 961 N -2.64 0.50 -4.74 -2.05 8.00 -1.26 -4.66 116.55 109.70 3kr8 n ASP 961 Ca -0.02 -0.41 -0.40 0.00 0.71 0.00 0.00 54.79 54.67 3kr8 n ASP 961 Cb 0.07 -0.04 -0.05 0.00 -0.02 0.00 0.00 41.12 41.08 3kr8 n ASP 961 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kr8 s ASP 962 N -2.65 7.39 0.33 -2.24 -1.08 -0.20 -4.97 116.67 113.26 3kr8 s ASP 962 Ca 0.23 1.66 0.06 0.00 -0.52 0.00 0.00 52.55 53.98 3kr8 s ASP 962 Cb 0.19 -2.53 0.59 0.00 -1.46 0.00 0.00 42.92 39.71 3kr8 s ASP 962 CO 0.53 0.03 1.81 0.11 0.52 0.00 0.00 175.17 178.18 3kr8 h LYS 963 N 5.26 0.34 -0.61 4.34 1.57 -1.89 -2.01 116.57 123.58 3kr8 h LYS 963 Ca -0.44 -0.11 0.08 0.00 -1.87 0.00 0.00 60.65 58.31 3kr8 h LYS 963 Cb 1.21 -0.03 -0.06 0.00 0.08 0.00 0.00 32.23 33.42 3kr8 h LYS 963 CO 0.70 0.53 0.27 1.49 -0.57 0.00 0.00 179.45 181.87 3kr8 h GLU 964 N 0.31 0.47 -0.38 3.15 4.81 -1.93 0.21 114.58 121.23 3kr8 h GLU 964 Ca 0.05 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.25 3kr8 h GLU 964 Cb 0.54 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.79 3kr8 h GLU 964 CO 0.04 0.31 0.23 0.35 -0.73 0.00 0.00 179.01 179.21 3kr8 h PHE 965 N 0.49 0.49 -0.53 0.92 3.04 -1.68 -2.46 116.94 117.22 3kr8 h PHE 965 Ca 0.29 0.00 -0.07 0.00 3.98 0.00 0.00 57.97 62.17 3kr8 h PHE 965 Cb 0.30 -0.16 -0.02 0.00 2.56 0.00 0.00 35.95 38.63 3kr8 h PHE 965 CO -0.13 0.34 0.04 1.96 -2.02 0.00 0.00 178.31 178.50 3kr8 h GLN 966 N 0.50 0.86 -0.05 1.11 4.20 -0.66 -0.91 115.11 120.15 3kr8 h GLN 966 Ca 0.14 -0.22 -0.24 0.00 0.06 0.00 0.00 58.65 58.39 3kr8 h GLN 966 Cb -0.01 -0.11 0.01 0.00 0.30 0.00 0.00 27.48 27.68 3kr8 h GLN 966 CO -0.03 0.83 -0.92 0.66 -0.67 0.00 0.00 178.83 178.71 3kr8 h SER 967 N 0.81 0.79 -0.35 1.46 4.64 -0.89 -1.05 113.55 118.97 3kr8 h SER 967 Ca 0.16 -0.59 -0.01 0.00 -0.47 0.00 0.00 61.79 60.89 3kr8 h SER 967 Cb 0.42 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 62.26 3kr8 h SER 967 CO 0.01 1.38 0.19 0.58 -0.87 0.00 0.00 176.83 178.13 3kr8 h VAL 968 N 0.39 1.14 -0.55 0.95 2.07 -1.30 -1.03 116.25 117.91 3kr8 h VAL 968 Ca -0.09 -0.35 0.06 0.00 0.82 0.00 0.00 66.70 67.14 3kr8 h VAL 968 Cb 1.55 0.74 -0.05 0.00 -1.52 0.00 0.00 31.29 32.01 3kr8 h VAL 968 CO 0.18 0.14 0.26 -0.08 0.02 0.00 0.00 177.57 178.08 3kr8 h GLU 969 N 0.44 0.48 -0.20 1.57 4.81 -1.13 -0.80 114.58 119.75 3kr8 h GLU 969 Ca 0.12 -0.03 -0.10 0.00 -0.13 0.00 0.00 59.36 59.22 3kr8 h GLU 969 Cb 0.05 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 3kr8 h GLU 969 CO -0.02 0.32 -0.32 1.49 -0.73 0.00 0.00 179.01 179.75 3kr8 h GLU 970 N 0.49 0.42 -0.31 1.92 4.57 -0.83 0.11 114.58 120.95 3kr8 h GLU 970 Ca 0.25 -0.18 -0.00 0.00 -1.18 0.00 0.00 59.36 58.26 3kr8 h GLU 970 Cb 0.21 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.77 3kr8 h GLU 970 CO -0.20 0.69 0.19 1.49 -1.18 0.00 0.00 179.01 180.00 3kr8 h GLU 971 N 0.36 0.42 0.11 1.92 4.57 -0.86 0.12 114.58 121.22 3kr8 h GLU 971 Ca 0.05 -0.04 0.02 0.00 -1.18 0.00 0.00 59.36 58.21 3kr8 h GLU 971 Cb 0.74 -0.09 -0.05 0.00 -0.16 0.00 0.00 28.75 29.20 3kr8 h GLU 971 CO 0.06 0.31 -0.44 0.52 -1.18 0.00 0.00 179.01 178.28 3kr8 h MET 972 N 0.40 -0.64 -0.41 1.92 2.86 -0.47 -3.09 114.93 115.51 3kr8 h MET 972 Ca 0.11 0.04 -0.08 0.00 -2.06 0.00 0.00 59.70 57.71 3kr8 h MET 972 Cb 0.00 0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.79 3kr8 h MET 972 CO -0.02 -0.43 -0.06 1.96 1.06 0.00 0.00 176.91 179.42 3kr8 h GLN 973 N -0.67 0.76 0.00 1.72 1.08 -0.68 -3.16 115.11 114.17 3kr8 h GLN 973 Ca 0.02 -0.28 0.00 0.00 -1.45 0.00 0.00 58.65 56.94 3kr8 h GLN 973 Cb 0.69 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.07 3kr8 h GLN 973 CO -0.26 0.88 0.00 -1.13 -0.95 0.00 0.00 178.83 177.37 3kr8 n SER 974 N -4.36 0.48 -1.01 1.46 3.41 0.42 -3.07 113.62 110.94 3kr8 n SER 974 Ca -0.01 0.59 0.08 0.00 -0.26 0.00 0.00 58.87 59.27 3kr8 n SER 974 Cb 0.34 -0.70 0.26 0.00 -0.26 0.00 0.00 64.21 63.86 3kr8 n SER 974 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 3kr8 n THR 975 N -1.99 2.07 -2.41 6.66 -2.24 -1.17 -4.96 114.28 110.24 3kr8 n THR 975 Ca 0.04 -1.61 -0.41 0.00 -2.27 0.00 0.00 64.05 59.79 3kr8 n THR 975 Cb 0.29 -0.09 -0.03 0.00 -2.10 0.00 0.00 70.33 68.39 3kr8 n THR 975 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3kr8 s VAL 976 N -2.41 3.71 0.26 2.28 1.01 -1.17 -2.39 120.40 121.69 3kr8 s VAL 976 Ca 0.41 1.40 0.01 0.00 0.00 0.00 0.00 61.98 63.80 3kr8 s VAL 976 Cb 0.31 -3.90 -0.04 0.00 0.00 0.00 0.00 36.38 32.75 3kr8 s VAL 976 CO 0.12 0.21 0.14 0.00 0.00 0.00 0.00 175.10 175.57 3kr8 s ARG 977 N -0.04 1.42 0.41 2.72 1.70 -1.26 -5.00 118.95 118.89 3kr8 s ARG 977 Ca 0.53 -1.78 -0.24 0.00 -0.47 0.00 0.00 55.73 53.77 3kr8 s ARG 977 Cb -0.31 -0.01 -0.09 0.00 -0.57 0.00 0.00 34.95 33.97 3kr8 s ARG 977 CO 0.35 -0.39 1.05 -1.21 -1.08 0.00 0.00 175.30 174.01 3kr8 s GLU 978 N -3.97 4.14 0.06 3.89 2.02 -1.26 -4.95 118.70 118.63 3kr8 s GLU 978 Ca 0.38 1.50 0.09 0.00 0.02 0.00 0.00 54.97 56.95 3kr8 s GLU 978 Cb 0.06 -2.51 -0.03 0.00 0.10 0.00 0.00 34.13 31.75 3kr8 s GLU 978 CO 0.15 -0.16 -0.22 -1.01 0.02 0.00 0.00 175.26 174.04 3kr8 s HIS 979 N -1.69 2.44 -0.43 1.61 3.76 -1.26 -4.99 115.29 114.73 3kr8 s HIS 979 Ca 0.58 -0.33 0.24 0.00 -0.15 0.00 0.00 55.06 55.40 3kr8 s HIS 979 Cb -0.21 -1.39 1.02 0.00 1.11 0.00 0.00 32.58 33.10 3kr8 s HIS 979 CO 0.27 0.24 1.71 0.54 -0.85 0.00 0.00 174.74 176.65 3kr8 n ARG 980 N 1.44 0.20 -0.13 1.40 1.74 -1.26 -1.74 116.66 118.30 3kr8 n ARG 980 Ca -0.17 0.45 0.04 0.00 -0.77 0.00 0.00 57.85 57.41 3kr8 n ARG 980 Cb 0.52 -1.90 0.12 0.00 -1.02 0.00 0.00 32.46 30.18 3kr8 n ARG 980 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3kr8 n ASP 981 N -2.27 1.39 -0.91 0.55 5.75 -1.26 -4.92 116.55 114.88 3kr8 n ASP 981 Ca 0.02 -2.00 -0.12 0.00 -0.01 0.00 0.00 54.79 52.68 3kr8 n ASP 981 Cb 0.21 -0.17 -0.05 0.00 -1.03 0.00 0.00 41.12 40.07 3kr8 n ASP 981 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3kr8 n GLY 982 N 0.91 1.21 0.09 6.12 0.00 -0.71 -1.92 105.19 110.89 3kr8 n GLY 982 Ca 0.09 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.97 3kr8 n GLY 982 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr8 n GLY 983 N -0.50 0.45 0.23 -0.02 0.00 -1.26 -4.79 105.19 99.29 3kr8 n GLY 983 Ca -0.12 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.88 3kr8 n GLY 983 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3kr8 h HIS 984 N 0.00 -0.34 0.08 1.61 -0.00 -1.66 0.29 115.15 115.13 3kr8 h HIS 984 Ca 0.00 0.05 -0.14 0.00 -0.00 0.00 0.00 60.37 60.28 3kr8 h HIS 984 Cb 0.00 0.24 0.02 0.00 -0.00 0.00 0.00 27.41 27.66 3kr8 h HIS 984 CO 0.00 -0.25 -0.61 0.00 -0.00 0.00 0.00 177.93 177.06 3kr8 h ALA 985 N 1.49 -0.04 0.00 5.26 0.00 -1.85 -3.40 119.26 120.72 3kr8 h ALA 985 Ca 0.26 -0.62 0.00 0.00 0.00 0.00 0.00 54.91 54.55 3kr8 h ALA 985 Cb 0.42 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.27 3kr8 h ALA 985 CO -0.57 0.30 -0.94 0.41 0.00 0.00 0.00 179.25 178.45 3kr8 n GLY 986 N 1.48 -0.30 0.00 0.00 0.00 -1.20 -4.04 105.19 101.13 3kr8 n GLY 986 Ca -0.12 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.57 3kr8 n GLY 986 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr8 n GLY 987 N 1.47 1.48 3.39 -0.02 0.00 0.10 -4.62 105.19 106.99 3kr8 n GLY 987 Ca 0.01 -2.11 -0.38 0.00 0.00 0.00 0.00 46.02 43.54 3kr8 n GLY 987 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr8 s ILE 988 N -1.70 4.32 -0.15 -0.61 1.01 -1.26 -4.29 121.20 118.52 3kr8 s ILE 988 Ca 0.00 -0.58 -0.30 0.00 0.00 0.00 0.00 60.65 59.77 3kr8 s ILE 988 Cb 0.00 -3.23 0.13 0.00 0.01 0.00 0.00 42.46 39.36 3kr8 s ILE 988 CO 0.00 0.04 1.01 0.72 0.00 0.00 0.00 174.94 176.72 3kr8 s PHE 989 N 1.56 -0.34 -0.36 3.97 -0.12 -1.26 -4.53 117.98 116.90 3kr8 s PHE 989 Ca 0.03 0.54 0.06 0.00 -0.05 0.00 0.00 56.93 57.52 3kr8 s PHE 989 Cb -0.17 0.46 -0.06 0.00 -0.63 0.00 0.00 43.02 42.62 3kr8 s PHE 989 CO 0.05 -0.34 0.31 0.09 -0.05 0.00 0.00 175.22 175.28 3kr8 n ASN 990 N 0.59 0.42 -3.66 1.98 3.02 -1.26 -4.93 115.26 111.42 3kr8 n ASN 990 Ca -0.09 -0.71 -0.07 0.00 -0.03 0.00 0.00 54.58 53.68 3kr8 n ASN 990 Cb 0.58 0.91 -0.02 0.00 -0.61 0.00 0.00 39.78 40.65 3kr8 n ASN 990 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr8 s ARG 991 N -1.51 1.27 0.20 3.52 1.70 -1.26 -4.90 118.95 117.97 3kr8 s ARG 991 Ca 0.03 -0.62 0.08 0.00 -0.47 0.00 0.00 55.73 54.75 3kr8 s ARG 991 Cb 0.05 0.48 -0.04 0.00 -0.57 0.00 0.00 34.95 34.87 3kr8 s ARG 991 CO 0.25 -0.57 -0.03 0.71 -1.08 0.00 0.00 175.30 174.57 3kr8 s TYR 992 N -3.49 2.74 -0.43 5.89 2.02 -1.26 -1.68 117.35 121.13 3kr8 s TYR 992 Ca 0.08 -0.19 -0.17 0.00 -0.37 0.00 0.00 57.07 56.43 3kr8 s TYR 992 Cb -0.02 -1.30 0.03 0.00 -0.40 0.00 0.00 41.96 40.27 3kr8 s TYR 992 CO -0.02 0.54 0.42 1.21 -1.57 0.00 0.00 175.55 176.13 3kr8 s ASN 993 N -3.10 6.17 -0.18 2.29 2.47 0.26 -4.86 114.94 117.98 3kr8 s ASN 993 Ca 0.28 -0.82 -0.27 0.00 0.42 0.00 0.00 52.86 52.47 3kr8 s ASN 993 Cb -0.08 -2.21 -0.01 0.00 -1.45 0.00 0.00 41.25 37.50 3kr8 s ASN 993 CO 0.18 -0.59 0.93 -0.63 -3.72 0.00 0.00 177.10 173.27 3kr8 s ILE 994 N 2.03 4.80 -0.26 -5.21 -1.09 -1.26 -1.03 121.20 119.17 3kr8 s ILE 994 Ca 0.10 1.82 0.02 0.00 -2.23 0.00 0.00 60.65 60.36 3kr8 s ILE 994 Cb -0.18 -4.22 -0.17 0.00 -1.58 0.00 0.00 42.46 36.31 3kr8 s ILE 994 CO 0.12 -0.05 -0.23 0.18 -1.23 0.00 0.00 174.94 173.73 3kr8 n LEU 995 N 5.61 2.96 -3.64 2.97 4.77 0.37 -4.97 117.00 125.07 3kr8 n LEU 995 Ca 0.08 -0.13 -0.15 0.00 -0.03 0.00 0.00 56.01 55.77 3kr8 n LEU 995 Cb 0.48 -0.89 -0.07 0.00 -2.33 0.00 0.00 43.42 40.60 3kr8 n LEU 995 CO 0.50 0.93 0.23 -0.75 -1.33 0.00 0.00 177.39 176.96 3kr8 s LYS 996 N -2.51 0.87 -0.06 3.23 2.20 -0.89 -4.99 119.74 117.59 3kr8 s LYS 996 Ca -0.34 0.01 -0.00 0.00 -0.36 0.00 0.00 55.97 55.27 3kr8 s LYS 996 Cb 0.09 0.40 0.02 0.00 -1.51 0.00 0.00 37.83 36.83 3kr8 s LYS 996 CO 0.59 -0.26 -0.03 0.42 -0.36 0.00 0.00 175.35 175.71 3kr8 s ILE 997 N -1.35 0.52 -0.04 5.43 1.01 -1.26 -0.74 121.20 124.76 3kr8 s ILE 997 Ca -0.12 -0.04 0.06 0.00 0.00 0.00 0.00 60.65 60.55 3kr8 s ILE 997 Cb -0.02 -0.60 -0.02 0.00 0.01 0.00 0.00 42.46 41.83 3kr8 s ILE 997 CO 0.06 0.25 -0.24 -1.10 0.00 0.00 0.00 174.94 173.91 3kr8 s GLN 998 N 1.39 2.40 -0.06 2.79 -0.21 -0.25 -0.48 119.66 125.25 3kr8 s GLN 998 Ca -0.03 -0.89 -0.30 0.00 0.02 0.00 0.00 55.36 54.16 3kr8 s GLN 998 Cb -0.13 -2.15 -0.03 0.00 1.00 0.00 0.00 33.01 31.70 3kr8 s GLN 998 CO -0.03 0.47 1.11 0.21 -2.12 0.00 0.00 175.29 174.92 3kr8 s LYS 999 N -0.37 4.40 -0.34 2.91 2.20 0.41 -0.75 119.74 128.21 3kr8 s LYS 999 Ca 0.03 1.55 -0.21 0.00 -0.36 0.00 0.00 55.97 56.97 3kr8 s LYS 999 Cb -0.12 -3.53 0.00 0.00 -1.51 0.00 0.00 37.83 32.67 3kr8 s LYS 999 CO 0.02 -0.35 0.68 0.08 -0.36 0.00 0.00 175.35 175.42 3kr8 s VAL 1000N 1.95 4.86 -0.13 4.02 1.01 0.22 -1.93 120.40 130.39 3kr8 s VAL 1000Ca 0.53 0.79 0.02 0.00 0.00 0.00 0.00 61.98 63.32 3kr8 s VAL 1000Cb -0.22 -4.09 0.00 0.00 0.00 0.00 0.00 36.38 32.07 3kr8 s VAL 1000CO 0.21 -0.28 -0.20 0.00 0.00 0.00 0.00 175.10 174.83 3kr8 s ASN 1002N 0.59 -1.49 0.11 0.00 3.84 -1.26 -0.78 114.94 115.95 3kr8 s ASN 1002Ca -0.11 0.59 -0.20 0.00 0.21 0.00 0.00 52.86 53.35 3kr8 s ASN 1002Cb -0.16 2.11 -0.07 0.00 -0.55 0.00 0.00 41.25 42.57 3kr8 s ASN 1002CO 0.03 -0.28 1.73 0.50 -2.79 0.00 0.00 177.10 176.29 3kr8 h LYS 1003N 8.00 0.28 -0.11 0.43 3.64 -1.97 0.18 116.57 127.01 3kr8 h LYS 1003Ca -0.14 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.24 3kr8 h LYS 1003Cb 1.17 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.91 3kr8 h LYS 1003CO 0.21 0.24 -0.07 -0.22 -2.27 0.00 0.00 179.45 177.35 3kr8 h LYS 1004N 0.24 -0.06 -0.21 1.90 3.64 -1.97 0.81 116.57 120.92 3kr8 h LYS 1004Ca 0.07 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.37 3kr8 h LYS 1004Cb 0.04 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 3kr8 h LYS 1004CO -0.01 -0.04 -0.26 -0.07 -2.27 0.00 0.00 179.45 176.79 3kr8 h LEU 1005N -0.07 0.39 -0.53 5.20 3.38 -1.95 -1.82 115.31 119.91 3kr8 h LEU 1005Ca 0.07 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.88 3kr8 h LEU 1005Cb 0.17 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 3kr8 h LEU 1005CO -0.15 0.65 0.23 -0.25 0.09 0.00 0.00 178.44 179.01 3kr8 h TRP 1006N 0.35 0.79 -0.39 1.13 2.91 -0.01 -1.80 115.95 118.93 3kr8 h TRP 1006Ca 0.05 -0.05 -0.13 0.00 1.13 0.00 0.00 58.89 59.89 3kr8 h TRP 1006Cb 0.65 -0.24 -0.01 0.00 -0.51 0.00 0.00 29.16 29.05 3kr8 h TRP 1006CO 0.02 0.64 -0.29 0.93 -1.03 0.00 0.00 178.44 178.70 3kr8 h GLU 1007N 0.72 0.84 -0.55 2.65 5.08 -0.43 0.20 114.58 123.09 3kr8 h GLU 1007Ca 0.18 -0.38 0.06 0.00 -1.00 0.00 0.00 59.36 58.22 3kr8 h GLU 1007Cb 0.16 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.34 3kr8 h GLU 1007CO -0.02 1.02 0.25 -0.09 -1.00 0.00 0.00 179.01 179.17 3kr8 h ARG 1008N 0.71 0.45 0.07 2.33 2.43 -1.27 -1.24 114.38 117.86 3kr8 h ARG 1008Ca 0.08 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.22 3kr8 h ARG 1008Cb 0.84 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.29 3kr8 h ARG 1008CO 0.07 0.30 -0.03 -0.92 -1.51 0.00 0.00 179.97 177.88 3kr8 h TYR 1009N 0.47 -0.08 0.00 2.20 5.03 -0.79 -2.49 116.97 121.31 3kr8 h TYR 1009Ca 0.26 -0.00 -0.06 0.00 2.58 0.00 0.00 58.73 61.50 3kr8 h TYR 1009Cb 0.23 0.03 -0.01 0.00 1.55 0.00 0.00 36.73 38.53 3kr8 h TYR 1009CO -0.13 0.06 -0.29 1.79 -1.32 0.00 0.00 178.16 178.28 3kr8 h THR 1010N -0.21 0.98 -0.01 1.81 1.35 -0.75 -0.68 112.91 115.41 3kr8 h THR 1010Ca -0.01 -1.08 -0.01 0.00 -0.55 0.00 0.00 66.41 64.77 3kr8 h THR 1010Cb 0.18 1.62 0.00 0.00 -1.73 0.00 0.00 68.15 68.22 3kr8 h THR 1010CO 0.02 0.28 -0.02 -0.74 -0.25 0.00 0.00 175.52 174.80 3kr8 h HIS 1011N 0.00 0.03 -0.97 4.73 -0.00 -1.20 -2.36 115.15 115.39 3kr8 h HIS 1011Ca -0.00 -0.02 0.10 0.00 -0.00 0.00 0.00 60.37 60.45 3kr8 h HIS 1011Cb 0.60 -0.01 -0.07 0.00 -0.00 0.00 0.00 27.41 27.93 3kr8 h HIS 1011CO 0.00 0.68 0.62 -0.09 -0.00 0.00 0.00 177.93 179.14 3kr8 h ARG 1012N -0.62 0.99 -0.74 5.26 9.65 -1.28 -2.12 114.38 125.51 3kr8 h ARG 1012Ca -0.00 -0.06 -0.06 0.00 -1.10 0.00 0.00 59.98 58.76 3kr8 h ARG 1012Cb 0.68 -0.22 -0.03 0.00 -1.39 0.00 0.00 29.97 29.01 3kr8 h ARG 1012CO 0.01 0.65 0.21 -0.09 2.80 0.00 0.00 179.97 183.55 3kr8 h ARG 1013N 1.02 1.16 -0.03 0.20 2.43 -1.00 -1.21 114.38 116.94 3kr8 h ARG 1013Ca 0.45 -0.26 -0.00 0.00 -0.81 0.00 0.00 59.98 59.36 3kr8 h ARG 1013Cb 0.36 -0.16 -0.00 0.00 -0.42 0.00 0.00 29.97 29.75 3kr8 h ARG 1013CO -0.21 1.00 0.02 -0.22 -1.51 0.00 0.00 179.97 179.05 3kr8 h LYS 1014N 1.11 0.04 -0.46 0.20 3.64 -1.09 0.48 116.57 120.49 3kr8 h LYS 1014Ca 0.24 -0.00 0.05 0.00 -1.27 0.00 0.00 60.65 59.66 3kr8 h LYS 1014Cb 0.34 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.10 3kr8 h LYS 1014CO -0.00 0.10 0.19 0.93 -2.27 0.00 0.00 179.45 178.40 3kr8 h GLU 1015N -0.03 0.38 -0.42 1.90 5.08 -0.94 -0.57 114.58 119.99 3kr8 h GLU 1015Ca 0.01 -0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.25 3kr8 h GLU 1015Cb 0.07 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 3kr8 h GLU 1015CO -0.00 0.25 -0.12 0.28 -1.00 0.00 0.00 179.01 178.42 3kr8 h VAL 1016N 0.39 1.28 -0.34 3.13 2.07 -1.03 -1.77 116.25 119.97 3kr8 h VAL 1016Ca 0.21 -1.23 0.05 0.00 0.82 0.00 0.00 66.70 66.55 3kr8 h VAL 1016Cb 0.18 1.21 -0.05 0.00 -1.52 0.00 0.00 31.29 31.11 3kr8 h VAL 1016CO -0.19 0.42 0.07 -1.28 0.02 0.00 0.00 177.57 176.60 3kr8 h SER 1017N 0.64 0.01 -0.30 0.57 0.87 0.41 -0.53 113.55 115.22 3kr8 h SER 1017Ca 0.10 0.06 -0.14 0.00 -1.23 0.00 0.00 61.79 60.58 3kr8 h SER 1017Cb 0.66 0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.68 3kr8 h SER 1017CO 0.05 0.04 -0.31 -0.33 -0.53 0.00 0.00 176.83 175.75 3kr8 h GLU 1018N 0.18 0.82 0.00 2.24 5.08 -1.02 0.32 114.58 122.20 3kr8 h GLU 1018Ca 0.16 -0.38 -0.01 0.00 -1.00 0.00 0.00 59.36 58.13 3kr8 h GLU 1018Cb 0.18 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.42 3kr8 h GLU 1018CO -0.21 1.01 -0.05 0.93 -1.00 0.00 0.00 179.01 179.69 3kr8 h GLU 1019N 0.69 0.00 -0.65 2.33 5.08 -1.06 -3.02 114.58 117.95 3kr8 h GLU 1019Ca 0.08 0.00 -0.35 0.00 -1.00 0.00 0.00 59.36 58.09 3kr8 h GLU 1019Cb 0.85 0.00 -0.21 0.00 0.50 0.00 0.00 28.75 29.90 3kr8 h GLU 1019CO 0.07 0.05 0.22 -1.71 -1.00 0.00 0.00 179.01 176.65 3kr8 n ASN 1020N -3.19 3.30 -3.42 1.42 5.15 -0.23 -4.94 115.26 113.35 3kr8 n ASN 1020Ca -0.00 -3.73 -0.19 0.00 -0.60 0.00 0.00 54.58 50.06 3kr8 n ASN 1020Cb 0.29 -0.72 0.07 0.00 -0.53 0.00 0.00 39.78 38.89 3kr8 n ASN 1020CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 3kr8 n HIS 1021N -1.11 -2.24 -3.53 1.20 8.25 -1.07 -2.99 115.22 113.73 3kr8 n HIS 1021Ca 0.45 0.82 -0.21 0.00 -0.26 0.00 0.00 57.72 58.53 3kr8 n HIS 1021Cb 1.26 -4.31 0.08 0.00 1.12 0.00 0.00 29.99 28.14 3kr8 n HIS 1021CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 3kr8 n ASN 1022N -3.10 -3.96 -3.45 0.41 3.02 0.11 -5.00 115.26 103.28 3kr8 n ASN 1022Ca -0.16 -0.60 -0.21 0.00 -0.03 0.00 0.00 54.58 53.58 3kr8 n ASN 1022Cb 0.64 -5.01 -0.11 0.00 -0.61 0.00 0.00 39.78 34.68 3kr8 n ASN 1022CO 0.00 0.00 0.00 -2.28 -2.62 0.00 0.00 177.26 172.36 3kr8 s HIS 1023N -3.35 -0.18 0.41 3.10 2.46 -0.87 -4.98 115.29 111.87 3kr8 s HIS 1023Ca 0.27 -0.44 0.14 0.00 0.47 0.00 0.00 55.06 55.50 3kr8 s HIS 1023Cb -0.12 -0.62 0.88 0.00 -0.13 0.00 0.00 32.58 32.59 3kr8 s HIS 1023CO 0.74 -0.89 1.92 0.00 -2.47 0.00 0.00 174.74 174.04 3kr8 h ALA 1024N 8.29 1.57 -5.82 1.58 0.00 -1.87 -3.42 119.26 119.60 3kr8 h ALA 1024Ca -0.15 -0.24 -0.34 0.00 0.00 0.00 0.00 54.91 54.17 3kr8 h ALA 1024Cb 1.05 -0.04 0.13 0.00 0.00 0.00 0.00 17.79 18.93 3kr8 h ALA 1024CO 0.37 0.33 -0.86 -1.71 0.00 0.00 0.00 179.25 177.38 3kr8 n ASN 1025N -4.23 -4.45 -4.76 0.00 5.15 -1.26 -0.82 115.26 104.89 3kr8 n ASN 1025Ca -0.02 -0.80 -0.38 0.00 -0.60 0.00 0.00 54.58 52.78 3kr8 n ASN 1025Cb 0.31 -4.48 -0.06 0.00 -0.53 0.00 0.00 39.78 35.02 3kr8 n ASN 1025CO 0.00 0.00 0.00 -0.70 1.40 0.00 0.00 177.26 177.96 3kr8 s GLU 1026N -5.28 4.21 0.38 1.20 2.12 -1.26 -1.93 118.70 118.14 3kr8 s GLU 1026Ca 0.30 0.46 0.07 0.00 0.36 0.00 0.00 54.97 56.16 3kr8 s GLU 1026Cb -0.07 -3.36 -0.07 0.00 0.26 0.00 0.00 34.13 30.89 3kr8 s GLU 1026CO 0.79 0.35 -0.01 1.03 -0.54 0.00 0.00 175.26 176.88 3kr8 s ARG 1027N -0.02 1.86 -0.21 4.30 1.81 0.18 -4.96 118.95 121.90 3kr8 s ARG 1027Ca 0.25 -2.03 -0.04 0.00 -1.72 0.00 0.00 55.73 52.20 3kr8 s ARG 1027Cb -0.16 -1.51 -0.01 0.00 -0.45 0.00 0.00 34.95 32.82 3kr8 s ARG 1027CO 0.12 -0.03 -0.04 -1.64 -0.68 0.00 0.00 175.30 173.03 3kr8 s MET 1028N -3.72 3.44 0.02 3.54 -1.94 -1.26 -1.15 119.30 118.23 3kr8 s MET 1028Ca 0.34 -0.60 -0.01 0.00 -1.71 0.00 0.00 55.69 53.71 3kr8 s MET 1028Cb 0.08 -3.00 -0.02 0.00 2.01 0.00 0.00 34.83 33.90 3kr8 s MET 1028CO 0.17 -0.12 -0.01 -0.51 -0.01 0.00 0.00 175.02 174.54 3kr8 s LEU 1029N 1.29 2.18 0.32 -0.03 1.43 -0.44 -4.93 118.68 118.51 3kr8 s LEU 1029Ca 0.04 -0.50 -0.19 0.00 -1.03 0.00 0.00 54.13 52.45 3kr8 s LEU 1029Cb -0.14 0.17 -0.09 0.00 0.03 0.00 0.00 46.19 46.15 3kr8 s LEU 1029CO -0.01 -0.33 0.81 -0.36 0.23 0.00 0.00 176.35 176.69 3kr8 s PHE 1030N -1.60 3.47 -0.03 0.29 0.08 0.46 -0.96 117.98 119.70 3kr8 s PHE 1030Ca -0.15 1.43 -0.00 0.00 0.12 0.00 0.00 56.93 58.33 3kr8 s PHE 1030Cb -0.09 -2.68 0.03 0.00 -0.57 0.00 0.00 43.02 39.71 3kr8 s PHE 1030CO -0.01 0.12 0.02 -1.58 -0.10 0.00 0.00 175.22 173.68 3kr8 s HIS 1031N -1.86 0.19 0.04 0.36 5.65 0.59 -1.54 115.29 118.71 3kr8 s HIS 1031Ca 0.53 0.09 0.02 0.00 0.25 0.00 0.00 55.06 55.95 3kr8 s HIS 1031Cb -0.13 -0.40 -0.04 0.00 -1.18 0.00 0.00 32.58 30.83 3kr8 s HIS 1031CO 0.18 -0.15 0.02 0.20 -0.65 0.00 0.00 174.74 174.34 3kr8 s GLY 1032N 1.40 1.92 -0.23 1.59 0.00 -1.25 -0.98 107.32 109.76 3kr8 s GLY 1032Ca -0.05 -1.00 -0.28 0.00 0.00 0.00 0.00 44.72 43.40 3kr8 s GLY 1032CO -0.03 -0.91 1.08 -0.45 0.00 0.00 0.00 173.10 172.79 3kr8 s SER 1033N -1.90 -0.34 0.55 1.64 0.15 -1.23 -4.66 113.70 107.90 3kr8 s SER 1033Ca 0.23 0.53 0.37 0.00 0.70 0.00 0.00 55.95 57.77 3kr8 s SER 1033Cb -0.12 0.49 2.01 0.00 -1.71 0.00 0.00 66.02 66.69 3kr8 s SER 1033CO 0.14 -0.21 2.13 -0.65 1.20 0.00 0.00 173.24 175.85 3kr8 h PRO 1034N 3.22 0.00 -0.71 5.44 0.11 -1.57 -2.86 132.00 135.62 3kr8 h PRO 1034Ca -0.22 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.89 3kr8 h PRO 1034Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3kr8 h PRO 1034CO 0.21 0.00 0.00 1.19 -0.21 0.00 0.00 178.00 179.19 3kr8 n PHE 1035N -2.80 1.15 -0.33 0.65 3.72 -1.26 -4.61 117.46 113.98 3kr8 n PHE 1035Ca -0.02 -0.53 0.28 0.00 -0.05 0.00 0.00 57.45 57.12 3kr8 n PHE 1035Cb 0.06 -0.08 0.53 0.00 -0.94 0.00 0.00 39.48 39.06 3kr8 n PHE 1035CO 0.00 0.00 0.00 -0.24 -0.05 0.00 0.00 176.76 176.47 3kr8 h VAL 1036N 4.25 0.11 0.00 -4.37 3.04 -1.90 0.20 116.25 117.58 3kr8 h VAL 1036Ca 0.00 -0.04 -0.10 0.00 -1.01 0.00 0.00 66.70 65.55 3kr8 h VAL 1036Cb 1.14 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 30.39 3kr8 h VAL 1036CO 0.07 0.02 -0.46 0.78 -1.01 0.00 0.00 177.57 176.97 3kr8 h ASN 1037N 0.12 0.00 0.27 3.17 2.35 -1.88 -2.57 115.58 117.04 3kr8 h ASN 1037Ca 0.79 0.00 -0.27 0.00 -0.55 0.00 0.00 56.30 56.27 3kr8 h ASN 1037Cb 1.98 0.00 0.02 0.00 0.05 0.00 0.00 38.32 40.36 3kr8 h ASN 1037CO -0.72 0.46 -1.16 0.00 -1.65 0.00 0.00 177.43 174.37 3kr8 h ALA 1038N 1.54 0.12 -0.38 -0.83 0.00 -1.01 -3.34 119.26 115.36 3kr8 h ALA 1038Ca -0.00 -0.77 -0.02 0.00 0.00 0.00 0.00 54.91 54.12 3kr8 h ALA 1038Cb 0.99 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 3kr8 h ALA 1038CO 0.06 0.78 0.18 0.82 0.00 0.00 0.00 179.25 181.08 3kr8 h ILE 1039N 0.23 1.18 0.00 0.00 2.04 -0.95 0.18 117.51 120.19 3kr8 h ILE 1039Ca -0.15 -0.51 -0.01 0.00 1.00 0.00 0.00 64.86 65.20 3kr8 h ILE 1039Cb 1.83 0.80 -0.00 0.00 -0.74 0.00 0.00 36.82 38.71 3kr8 h ILE 1039CO 0.21 0.19 -0.03 0.16 0.00 0.00 0.00 178.15 178.68 3kr8 h ILE 1040N 0.48 0.12 0.00 -0.67 3.07 -1.60 0.31 117.51 119.22 3kr8 h ILE 1040Ca 0.13 -0.38 -0.36 0.00 1.55 0.00 0.00 64.86 65.80 3kr8 h ILE 1040Cb 0.14 1.33 -0.07 0.00 -0.27 0.00 0.00 36.82 37.95 3kr8 h ILE 1040CO -0.02 0.03 -2.36 1.41 -1.05 0.00 0.00 178.15 176.16 3kr8 n HIS 1041N -3.20 0.00 0.30 0.16 8.25 -1.04 -4.67 115.22 115.02 3kr8 n HIS 1041Ca -0.01 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.48 3kr8 n HIS 1041Cb 0.22 -0.96 -0.02 0.00 1.12 0.00 0.00 29.99 30.36 3kr8 n HIS 1041CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3kr8 n LYS 1042N -2.92 3.38 0.00 -0.41 5.02 0.61 -4.62 118.16 119.23 3kr8 n LYS 1042Ca -0.36 -0.29 0.00 0.00 -2.02 0.00 0.00 58.31 55.64 3kr8 n LYS 1042Cb 1.07 -0.90 0.00 0.00 -0.02 0.00 0.00 35.03 35.18 3kr8 n LYS 1042CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr8 n GLY 1043N 0.91 -1.28 3.78 0.72 0.00 0.11 -4.89 105.19 104.54 3kr8 n GLY 1043Ca 0.02 -1.60 -0.37 0.00 0.00 0.00 0.00 46.02 44.07 3kr8 n GLY 1043CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kr8 s PHE 1044N -2.04 3.31 0.21 1.61 0.08 -1.26 -4.56 117.98 115.32 3kr8 s PHE 1044Ca 0.00 1.65 -0.06 0.00 0.12 0.00 0.00 56.93 58.63 3kr8 s PHE 1044Cb 0.00 -3.19 0.03 0.00 -0.57 0.00 0.00 43.02 39.29 3kr8 s PHE 1044CO 0.00 -0.69 0.38 -0.40 -0.10 0.00 0.00 175.22 174.42 3kr8 n ASP 1045N 0.19 -1.11 -0.23 1.36 5.68 -1.26 -4.37 116.55 116.80 3kr8 n ASP 1045Ca 0.04 -1.89 0.14 0.00 -0.50 0.00 0.00 54.79 52.58 3kr8 n ASP 1045Cb 0.48 1.89 0.26 0.00 -1.14 0.00 0.00 41.12 42.61 3kr8 n ASP 1045CO 0.00 0.00 0.00 -1.84 -1.33 0.00 0.00 177.20 174.03 3kr8 n GLU 1046N -0.29 -0.05 0.26 0.11 0.28 -1.26 0.34 120.64 120.03 3kr8 n GLU 1046Ca -0.04 0.99 0.17 0.00 -0.16 0.00 0.00 57.16 58.13 3kr8 n GLU 1046Cb 0.32 -1.63 0.92 0.00 1.43 0.00 0.00 31.44 32.47 3kr8 n GLU 1046CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3kr8 h ARG 1047N 0.00 0.00 -0.15 3.44 3.08 -1.99 -2.52 114.38 116.24 3kr8 h ARG 1047Ca 0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.51 3kr8 h ARG 1047Cb 1.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.10 3kr8 h ARG 1047CO -0.60 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 179.02 3kr8 n HIS 1048N -3.63 0.17 -2.15 3.04 8.25 0.15 -4.95 115.22 116.11 3kr8 n HIS 1048Ca -0.01 -0.09 -0.33 0.00 -0.26 0.00 0.00 57.72 57.04 3kr8 n HIS 1048Cb 0.22 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.33 3kr8 n HIS 1048CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kr8 s ALA 1049N -1.83 2.77 -0.69 -1.41 0.00 -0.95 -4.76 121.76 114.89 3kr8 s ALA 1049Ca 0.34 0.43 -0.15 0.00 0.00 0.00 0.00 51.96 52.58 3kr8 s ALA 1049Cb 0.20 -3.23 0.17 0.00 0.00 0.00 0.00 23.12 20.26 3kr8 s ALA 1049CO 0.30 -0.71 0.66 -0.47 0.00 0.00 0.00 175.76 175.55 3kr8 s TYR 1050N -2.36 3.46 0.17 0.00 6.04 0.10 -4.93 117.35 119.83 3kr8 s TYR 1050Ca 0.64 -1.59 -0.15 0.00 0.04 0.00 0.00 57.07 56.01 3kr8 s TYR 1050Cb -0.16 -3.85 0.08 0.00 -1.04 0.00 0.00 41.96 37.00 3kr8 s TYR 1050CO 0.34 -1.05 1.79 0.82 -1.54 0.00 0.00 175.55 175.91 3kr8 h ILE 1051N 5.38 1.01 -0.35 3.14 1.08 -1.87 -1.44 117.51 124.46 3kr8 h ILE 1051Ca -0.09 -0.17 -0.12 0.00 -0.39 0.00 0.00 64.86 64.09 3kr8 h ILE 1051Cb 1.07 0.47 -0.07 0.00 -3.07 0.00 0.00 36.82 35.22 3kr8 h ILE 1051CO 0.91 0.09 0.15 0.61 -0.69 0.00 0.00 178.15 179.23 3kr8 n GLY 1052N -1.23 2.65 3.74 5.37 0.00 -1.26 -3.10 105.19 111.36 3kr8 n GLY 1052Ca 0.03 -0.44 -0.35 0.00 0.00 0.00 0.00 46.02 45.26 3kr8 n GLY 1052CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3kr8 s GLY 1053N -0.15 2.54 0.61 -0.02 0.00 -0.54 -4.92 107.32 104.84 3kr8 s GLY 1053Ca 0.24 0.93 0.39 0.00 0.00 0.00 0.00 44.72 46.28 3kr8 s GLY 1053CO 0.06 1.32 2.18 -0.33 0.00 0.00 0.00 173.10 176.33 3kr8 h MET 1054N 0.36 0.00 -0.62 2.90 2.86 -1.92 -2.47 114.93 116.03 3kr8 h MET 1054Ca -0.49 0.00 -0.44 0.00 -2.06 0.00 0.00 59.70 56.71 3kr8 h MET 1054Cb 1.29 0.00 -0.31 0.00 0.06 0.00 0.00 31.60 32.64 3kr8 h MET 1054CO 0.53 0.00 -0.48 1.19 1.06 0.00 0.00 176.91 179.21 3kr8 n PHE 1055N -3.05 2.19 0.00 -0.22 3.72 -1.26 -5.08 117.46 113.76 3kr8 n PHE 1055Ca -0.01 -2.14 0.00 0.00 -0.05 0.00 0.00 57.45 55.25 3kr8 n PHE 1055Cb 0.17 -0.48 0.00 0.00 -0.94 0.00 0.00 39.48 38.23 3kr8 n PHE 1055CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3kr8 n GLY 1056N -0.85 -0.97 3.56 1.37 0.00 -0.93 -4.76 105.19 102.61 3kr8 n GLY 1056Ca 0.41 -1.64 -0.25 0.00 0.00 0.00 0.00 46.02 44.54 3kr8 n GLY 1056CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kr8 s ALA 1057N -2.26 1.40 0.09 4.61 0.00 -1.18 -4.18 121.76 120.24 3kr8 s ALA 1057Ca 0.00 -0.98 0.02 0.00 0.00 0.00 0.00 51.96 51.00 3kr8 s ALA 1057Cb 0.00 -4.50 -0.01 0.00 0.00 0.00 0.00 23.12 18.61 3kr8 s ALA 1057CO 0.00 -5.02 0.08 0.41 0.00 0.00 0.00 175.76 171.23 3kr8 n GLY 1058N 6.58 3.67 3.60 0.00 0.00 -1.24 -2.45 105.19 115.35 3kr8 n GLY 1058Ca 0.39 -1.70 -0.36 0.00 0.00 0.00 0.00 46.02 44.35 3kr8 n GLY 1058CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr8 s ILE 1059N -2.36 4.96 -0.05 -0.61 1.01 -0.04 0.00 121.20 124.12 3kr8 s ILE 1059Ca 0.10 0.04 -0.01 0.00 0.00 0.00 0.00 60.65 60.78 3kr8 s ILE 1059Cb 0.00 -3.30 -0.04 0.00 0.01 0.00 0.00 42.46 39.14 3kr8 s ILE 1059CO 0.07 0.36 0.04 -0.31 0.00 0.00 0.00 174.94 175.10 3kr8 s TYR 1060N 1.08 3.21 0.07 3.97 2.02 -1.26 -1.46 117.35 124.98 3kr8 s TYR 1060Ca 0.06 0.20 0.01 0.00 -0.37 0.00 0.00 57.07 56.97 3kr8 s TYR 1060Cb -0.14 -1.76 -0.04 0.00 -0.40 0.00 0.00 41.96 39.63 3kr8 s TYR 1060CO 0.04 0.51 -0.06 -0.06 -1.57 0.00 0.00 175.55 174.42 3kr8 s PHE 1061N -1.03 0.71 0.01 2.71 0.08 0.49 -4.81 117.98 116.15 3kr8 s PHE 1061Ca 0.18 -0.84 0.02 0.00 0.12 0.00 0.00 56.93 56.41 3kr8 s PHE 1061Cb -0.12 -0.44 -0.01 0.00 -0.57 0.00 0.00 43.02 41.88 3kr8 s PHE 1061CO 0.08 -0.19 -0.06 0.00 -0.10 0.00 0.00 175.22 174.94 3kr8 s ALA 1062N -3.07 0.49 0.23 5.36 0.00 -0.59 -0.07 121.76 124.12 3kr8 s ALA 1062Ca 0.04 -0.43 0.05 0.00 0.00 0.00 0.00 51.96 51.63 3kr8 s ALA 1062Cb 0.02 -0.05 0.22 0.00 0.00 0.00 0.00 23.12 23.30 3kr8 s ALA 1062CO -0.05 0.06 1.53 0.93 0.00 0.00 0.00 175.76 178.24 3kr8 h GLU 1063N 5.46 0.17 -5.97 0.00 5.08 -1.77 0.13 114.58 117.68 3kr8 h GLU 1063Ca -0.31 -0.13 -0.59 0.00 -1.00 0.00 0.00 59.36 57.33 3kr8 h GLU 1063Cb 1.20 0.02 -0.09 0.00 0.50 0.00 0.00 28.75 30.38 3kr8 h GLU 1063CO 0.47 0.77 0.55 -0.80 -1.00 0.00 0.00 179.01 178.99 3kr8 s ASN 1064N -6.89 6.72 0.45 1.42 0.02 -1.26 -4.84 114.94 110.57 3kr8 s ASN 1064Ca -0.03 0.71 0.13 0.00 -1.02 0.00 0.00 52.86 52.65 3kr8 s ASN 1064Cb 0.12 -2.45 1.05 0.00 0.02 0.00 0.00 41.25 39.98 3kr8 s ASN 1064CO 0.80 -0.74 2.04 0.77 0.02 0.00 0.00 177.10 179.99 3kr8 h SER 1065N 8.22 0.30 1.20 -1.22 4.64 -1.73 -1.99 113.55 122.96 3kr8 h SER 1065Ca -0.23 -0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.97 3kr8 h SER 1065Cb 1.08 -0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 63.09 3kr8 h SER 1065CO 0.94 0.20 -0.54 0.77 -0.87 0.00 0.00 176.83 177.33 3kr8 h SER 1066N 0.35 0.00 0.40 4.97 4.64 -1.88 -0.30 113.55 121.73 3kr8 h SER 1066Ca 0.17 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.48 3kr8 h SER 1066Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 3kr8 h SER 1066CO -0.04 0.54 -0.19 0.50 -0.87 0.00 0.00 176.83 176.77 3kr8 h LYS 1067N 0.00 -0.52 -0.91 4.77 1.63 -1.66 -3.13 116.57 116.75 3kr8 h LYS 1067Ca -0.01 0.04 0.10 0.00 -0.85 0.00 0.00 60.65 59.93 3kr8 h LYS 1067Cb 1.29 0.12 -0.07 0.00 -0.60 0.00 0.00 32.23 32.97 3kr8 h LYS 1067CO 0.07 -0.25 0.59 0.77 -3.45 0.00 0.00 179.45 177.17 3kr8 h SER 1068N -0.72 0.82 -0.95 4.20 0.02 -1.36 -1.37 113.55 114.19 3kr8 h SER 1068Ca -0.06 0.03 0.25 0.00 -0.84 0.00 0.00 61.79 61.17 3kr8 h SER 1068Cb 0.51 -0.14 -0.06 0.00 0.14 0.00 0.00 62.40 62.85 3kr8 h SER 1068CO 0.09 0.48 0.65 -1.13 -1.14 0.00 0.00 176.83 175.78 3kr8 h ASN 1069N 0.90 0.21 0.00 3.07 -1.24 -1.02 -1.55 115.58 115.96 3kr8 h ASN 1069Ca 0.42 0.03 0.00 0.00 0.71 0.00 0.00 56.30 57.46 3kr8 h ASN 1069Cb 0.42 -0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.46 3kr8 h ASN 1069CO -0.19 0.07 0.08 1.56 -1.29 0.00 0.00 177.43 177.66 3kr8 h GLN 1070N 0.20 0.00 -0.10 6.67 4.20 -1.19 -2.98 115.11 121.91 3kr8 h GLN 1070Ca 0.49 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.20 3kr8 h GLN 1070Cb 1.55 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.33 3kr8 h GLN 1070CO -0.12 0.00 0.00 0.66 -0.67 0.00 0.00 178.83 178.70 3kr8 n TYR 1071N -2.80 0.12 -0.32 2.96 4.01 -0.58 -1.77 117.16 118.77 3kr8 n TYR 1071Ca -0.02 -0.12 -0.03 0.00 -0.16 0.00 0.00 57.90 57.56 3kr8 n TYR 1071Cb 0.13 -0.01 0.09 0.00 -0.31 0.00 0.00 39.34 39.25 3kr8 n TYR 1071CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 3kr8 h VAL 1072N 2.25 1.22 -0.61 -0.72 2.07 -1.60 0.47 116.25 119.32 3kr8 h VAL 1072Ca 0.00 -0.40 -0.20 0.00 0.82 0.00 0.00 66.70 66.92 3kr8 h VAL 1072Cb 0.55 -0.06 -0.12 0.00 -1.52 0.00 0.00 31.29 30.14 3kr8 h VAL 1072CO 0.00 0.21 0.20 -1.22 0.02 0.00 0.00 177.57 176.78 3kr8 n TYR 1073N -4.48 2.00 0.00 1.57 4.01 -1.26 -3.43 117.16 115.57 3kr8 n TYR 1073Ca 0.10 -1.28 0.00 0.00 -0.16 0.00 0.00 57.90 56.56 3kr8 n TYR 1073Cb 0.02 -0.61 0.00 0.00 -0.31 0.00 0.00 39.34 38.44 3kr8 n TYR 1073CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3kr8 n GLY 1074N -0.48 0.81 3.64 2.72 0.00 0.15 -2.44 105.19 109.60 3kr8 n GLY 1074Ca 0.38 -2.15 -0.47 0.00 0.00 0.00 0.00 46.02 43.78 3kr8 n GLY 1074CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kr8 n ILE 1075N 0.05 0.55 -1.12 -0.61 5.41 -1.26 -0.69 119.36 121.69 3kr8 n ILE 1075Ca 0.00 -0.14 -0.04 0.00 1.00 0.00 0.00 62.75 63.57 3kr8 n ILE 1075Cb 0.00 -1.30 -0.02 0.00 -0.71 0.00 0.00 39.64 37.61 3kr8 n ILE 1075CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3kr8 n GLY 1076N 2.53 0.43 1.30 7.39 0.00 -1.26 -1.63 105.19 113.95 3kr8 n GLY 1076Ca 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.15 3kr8 n GLY 1076CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr8 n GLY 1077N 0.49 0.73 7.00 -0.02 0.00 0.14 -4.38 105.19 109.15 3kr8 n GLY 1077Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 3kr8 n GLY 1077CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr8 n GLY 1078N -2.44 2.68 1.38 -0.02 0.00 -0.65 -0.78 105.19 105.37 3kr8 n GLY 1078Ca 0.00 0.10 0.06 0.00 0.00 0.00 0.00 46.02 46.18 3kr8 n GLY 1078CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kr8 n THR 1079N 0.00 2.55 -4.26 2.61 -2.24 -1.26 -5.01 114.28 106.67 3kr8 n THR 1079Ca 0.00 -1.73 0.00 0.00 -2.27 0.00 0.00 64.05 60.05 3kr8 n THR 1079Cb 0.00 -0.28 0.00 0.00 -2.10 0.00 0.00 70.33 67.95 3kr8 n THR 1079CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kr8 n GLY 1080N -0.09 -0.52 3.75 3.38 0.00 0.04 -3.37 105.19 108.38 3kr8 n GLY 1080Ca 0.26 -1.10 -0.38 0.00 0.00 0.00 0.00 46.02 44.80 3kr8 n GLY 1080CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kr8 h PRO 1082N 1.53 0.67 0.14 0.00 0.11 -1.93 0.10 132.00 132.62 3kr8 h PRO 1082Ca -0.51 -0.04 -0.22 0.00 0.11 0.00 0.00 66.00 65.34 3kr8 h PRO 1082Cb 1.30 -0.15 0.02 0.00 0.11 0.00 0.00 31.00 32.27 3kr8 h PRO 1082CO 0.58 0.45 -1.02 0.28 -0.21 0.00 0.00 178.00 178.07 3kr8 h VAL 1083N 0.69 1.37 -0.01 3.15 2.07 -1.98 -3.37 116.25 118.17 3kr8 h VAL 1083Ca 0.26 -2.52 0.00 0.00 0.82 0.00 0.00 66.70 65.26 3kr8 h VAL 1083Cb 0.15 3.07 0.00 0.00 -1.52 0.00 0.00 31.29 32.99 3kr8 h VAL 1083CO -0.07 0.72 -0.13 1.41 0.02 0.00 0.00 177.57 179.52 3kr8 n HIS 1084N -4.04 0.00 -3.95 1.57 8.25 -1.24 -5.00 115.22 110.80 3kr8 n HIS 1084Ca -0.17 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.04 3kr8 n HIS 1084Cb 0.86 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.95 3kr8 n HIS 1084CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3kr8 n LYS 1085N 0.25 -3.33 -3.84 -0.41 4.76 0.35 -4.92 118.16 111.01 3kr8 n LYS 1085Ca 0.06 0.41 -0.28 0.00 -2.87 0.00 0.00 58.31 55.63 3kr8 n LYS 1085Cb 0.29 -4.56 -0.16 0.00 -1.84 0.00 0.00 35.03 28.75 3kr8 n LYS 1085CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3kr8 s ASP 1086N -4.34 3.01 0.57 4.39 -1.08 -1.22 -4.67 116.67 113.34 3kr8 s ASP 1086Ca 0.03 -0.79 0.34 0.00 -0.52 0.00 0.00 52.55 51.60 3kr8 s ASP 1086Cb -0.01 -0.84 1.73 0.00 -1.46 0.00 0.00 42.92 42.34 3kr8 s ASP 1086CO 0.89 -0.24 2.14 0.03 0.52 0.00 0.00 175.17 178.51 3kr8 h ARG 1087N 8.14 0.00 -0.57 4.34 3.08 -1.88 -2.11 114.38 125.37 3kr8 h ARG 1087Ca -0.20 0.00 -0.26 0.00 0.07 0.00 0.00 59.98 59.59 3kr8 h ARG 1087Cb 1.11 0.00 -0.15 0.00 0.08 0.00 0.00 29.97 31.00 3kr8 h ARG 1087CO 0.37 0.05 0.18 0.45 -1.07 0.00 0.00 179.97 179.95 3kr8 n SER 1088N -3.34 3.29 -4.71 7.04 2.88 -1.26 -3.17 113.62 114.35 3kr8 n SER 1088Ca -0.02 -3.58 -0.42 0.00 -1.33 0.00 0.00 58.87 53.53 3kr8 n SER 1088Cb 0.20 -0.70 -0.03 0.00 -0.75 0.00 0.00 64.21 62.94 3kr8 n SER 1088CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3kr8 n TYR 1090N 4.51 0.00 -0.14 0.00 4.01 -1.26 -4.55 117.16 119.73 3kr8 n TYR 1090Ca 0.16 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.61 3kr8 n TYR 1090Cb 0.37 -0.02 -0.10 0.00 -0.31 0.00 0.00 39.34 39.27 3kr8 n TYR 1090CO 0.00 0.00 0.00 -0.89 -0.46 0.00 0.00 176.86 175.51 3kr8 n ILE 1091N 0.36 1.53 -2.88 -0.72 5.41 -1.26 -4.77 119.36 117.03 3kr8 n ILE 1091Ca 0.13 -0.36 -0.33 0.00 1.00 0.00 0.00 62.75 63.19 3kr8 n ILE 1091Cb 0.47 -1.89 -0.06 0.00 -0.71 0.00 0.00 39.64 37.44 3kr8 n ILE 1091CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3kr8 s HIS 1093N -2.16 3.68 0.24 0.00 3.76 -1.26 -4.71 115.29 114.84 3kr8 s HIS 1093Ca 0.60 1.55 0.07 0.00 -0.15 0.00 0.00 55.06 57.13 3kr8 s HIS 1093Cb -0.09 -2.96 -0.04 0.00 1.11 0.00 0.00 32.58 30.60 3kr8 s HIS 1093CO 0.16 0.12 0.16 1.03 -0.85 0.00 0.00 174.74 175.35 3kr8 s ARG 1094N 0.54 2.83 0.03 1.40 0.52 0.33 -4.92 118.95 119.68 3kr8 s ARG 1094Ca 0.44 -1.08 0.06 0.00 -0.52 0.00 0.00 55.73 54.64 3kr8 s ARG 1094Cb -0.20 -2.52 -0.02 0.00 0.52 0.00 0.00 34.95 32.73 3kr8 s ARG 1094CO 0.25 0.41 -0.18 -0.65 0.02 0.00 0.00 175.30 175.14 3kr8 s GLN 1095N -3.71 1.28 0.10 3.54 -0.21 -1.26 -0.66 119.66 118.75 3kr8 s GLN 1095Ca 0.32 -0.83 0.05 0.00 0.02 0.00 0.00 55.36 54.93 3kr8 s GLN 1095Cb -0.08 -1.34 -0.03 0.00 1.00 0.00 0.00 33.01 32.56 3kr8 s GLN 1095CO 0.24 0.35 -0.14 -0.51 -2.12 0.00 0.00 175.29 173.11 3kr8 s LEU 1096N -1.00 2.36 -0.05 2.90 1.43 -0.03 -4.74 118.68 119.53 3kr8 s LEU 1096Ca 0.06 -0.74 -0.07 0.00 -1.03 0.00 0.00 54.13 52.35 3kr8 s LEU 1096Cb -0.08 -0.51 -0.04 0.00 0.03 0.00 0.00 46.19 45.58 3kr8 s LEU 1096CO 0.01 -0.13 0.22 -0.76 0.23 0.00 0.00 176.35 175.92 3kr8 s LEU 1097N -2.18 4.39 -0.25 1.79 1.43 -0.16 -0.64 118.68 123.06 3kr8 s LEU 1097Ca 0.04 0.54 -0.00 0.00 -1.03 0.00 0.00 54.13 53.69 3kr8 s LEU 1097Cb -0.07 -2.38 0.04 0.00 0.03 0.00 0.00 46.19 43.81 3kr8 s LEU 1097CO 0.02 0.34 -0.08 0.12 0.23 0.00 0.00 176.35 176.98 3kr8 s PHE 1098N -1.15 3.11 0.14 0.29 5.36 -0.51 -0.30 117.98 124.92 3kr8 s PHE 1098Ca 0.21 -1.80 0.10 0.00 -0.96 0.00 0.00 56.93 54.49 3kr8 s PHE 1098Cb -0.13 -2.02 -0.04 0.00 -0.34 0.00 0.00 43.02 40.49 3kr8 s PHE 1098CO 0.11 -0.79 -0.22 0.00 -1.46 0.00 0.00 175.22 172.86 3kr8 s ARG 1100N -2.23 4.25 -0.11 0.00 3.52 0.42 -1.32 118.95 123.48 3kr8 s ARG 1100Ca 0.17 0.79 0.02 0.00 -0.13 0.00 0.00 55.73 56.58 3kr8 s ARG 1100Cb -0.10 -3.57 0.01 0.00 -1.56 0.00 0.00 34.95 29.73 3kr8 s ARG 1100CO 0.09 -0.26 -0.16 0.08 -0.81 0.00 0.00 175.30 174.24 3kr8 s VAL 1101N 1.96 1.53 -0.41 7.11 1.01 -0.30 -0.09 120.40 131.21 3kr8 s VAL 1101Ca 0.33 -0.67 -0.21 0.00 0.00 0.00 0.00 61.98 61.44 3kr8 s VAL 1101Cb -0.16 -1.39 0.02 0.00 0.00 0.00 0.00 36.38 34.85 3kr8 s VAL 1101CO 0.11 0.45 0.65 -0.89 0.00 0.00 0.00 175.10 175.41 3kr8 s THR 1102N 0.92 4.84 -0.05 3.92 2.01 0.69 -0.65 115.64 127.32 3kr8 s THR 1102Ca -0.08 0.27 0.13 0.00 0.31 0.00 0.00 61.69 62.32 3kr8 s THR 1102Cb -0.15 -4.17 -0.21 0.00 0.01 0.00 0.00 72.50 67.98 3kr8 s THR 1102CO -0.01 -0.51 0.75 -0.07 -0.69 0.00 0.00 174.62 174.09 3kr8 h LEU 1103N 9.61 0.00 0.00 4.42 3.38 -1.31 -3.47 115.31 127.95 3kr8 h LEU 1103Ca -0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.71 3kr8 h LEU 1103Cb 1.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.85 3kr8 h LEU 1103CO 0.88 0.92 0.00 0.61 0.09 0.00 0.00 178.44 180.94 3kr8 n GLY 1104N 1.51 1.44 3.62 0.83 0.00 -0.00 -3.32 105.19 109.27 3kr8 n GLY 1104Ca -0.14 -0.59 -0.43 0.00 0.00 0.00 0.00 46.02 44.86 3kr8 n GLY 1104CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kr8 s LYS 1105N 0.00 3.75 -0.18 1.61 2.20 -1.26 -4.70 119.74 121.17 3kr8 s LYS 1105Ca 0.00 1.37 -0.08 0.00 -0.36 0.00 0.00 55.97 56.89 3kr8 s LYS 1105Cb 0.00 -4.00 -0.04 0.00 -1.51 0.00 0.00 37.83 32.28 3kr8 s LYS 1105CO 0.00 -1.34 0.10 0.45 -0.36 0.00 0.00 175.35 174.21 3kr8 s SER 1106N 3.86 5.98 -0.17 1.43 0.15 -1.26 -0.26 113.70 123.43 3kr8 s SER 1106Ca 0.65 0.20 -0.28 0.00 0.70 0.00 0.00 55.95 57.22 3kr8 s SER 1106Cb -0.20 -2.02 -0.00 0.00 -1.71 0.00 0.00 66.02 62.09 3kr8 s SER 1106CO 0.28 0.21 0.97 0.12 1.20 0.00 0.00 173.24 176.03 3kr8 s PHE 1107N 0.16 3.42 -0.42 3.44 5.36 -0.15 -4.80 117.98 124.99 3kr8 s PHE 1107Ca 0.07 1.45 -0.25 0.00 -0.96 0.00 0.00 56.93 57.25 3kr8 s PHE 1107Cb -0.12 -3.17 0.02 0.00 -0.34 0.00 0.00 43.02 39.41 3kr8 s PHE 1107CO -0.00 -0.33 0.90 -1.17 -1.46 0.00 0.00 175.22 173.15 3kr8 s LEU 1108N 2.50 4.04 -0.21 6.12 2.96 -1.26 -0.98 118.68 131.85 3kr8 s LEU 1108Ca 0.44 0.25 -0.04 0.00 -0.22 0.00 0.00 54.13 54.56 3kr8 s LEU 1108Cb -0.17 -3.17 -0.01 0.00 0.50 0.00 0.00 46.19 43.34 3kr8 s LEU 1108CO 0.12 -0.95 -0.03 -1.58 -1.32 0.00 0.00 176.35 172.59 3kr8 s GLN 1109N 3.56 3.46 0.07 1.98 2.00 0.77 -4.96 119.66 126.55 3kr8 s GLN 1109Ca 0.36 -0.59 -0.21 0.00 -2.00 0.00 0.00 55.36 52.91 3kr8 s GLN 1109Cb -0.11 -3.00 -0.07 0.00 0.80 0.00 0.00 33.01 30.63 3kr8 s GLN 1109CO 0.23 -0.09 0.64 -0.06 -0.50 0.00 0.00 175.29 175.51 3kr8 s PHE 1110N 1.21 3.80 -0.05 1.67 0.08 -1.26 -0.54 117.98 122.88 3kr8 s PHE 1110Ca 0.03 1.35 0.01 0.00 0.12 0.00 0.00 56.93 58.44 3kr8 s PHE 1110Cb -0.14 -2.61 0.02 0.00 -0.57 0.00 0.00 43.02 39.72 3kr8 s PHE 1110CO -0.00 0.49 -0.05 -1.54 -0.10 0.00 0.00 175.22 174.02 3kr8 s SER 1111N -0.83 1.20 0.64 1.36 1.04 -0.82 -4.88 113.70 111.41 3kr8 s SER 1111Ca 0.32 -0.15 0.34 0.00 0.48 0.00 0.00 55.95 56.94 3kr8 s SER 1111Cb -0.20 -0.51 1.88 0.00 0.10 0.00 0.00 66.02 67.30 3kr8 s SER 1111CO 0.21 -0.07 2.12 0.00 0.98 0.00 0.00 173.24 176.47 3kr8 h ALA 1112N 7.40 1.41 -3.00 5.32 0.00 -1.97 -2.23 119.26 126.19 3kr8 h ALA 1112Ca -0.34 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.57 3kr8 h ALA 1112Cb 1.15 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.95 3kr8 h ALA 1112CO 0.43 -0.23 0.00 0.00 0.00 0.00 0.00 179.25 179.45 3kr8 n MET 1113N -3.27 0.00 0.00 0.00 -0.00 -1.26 -4.19 117.12 108.40 3kr8 n MET 1113Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.70 57.69 3kr8 n MET 1113Cb 0.28 -0.63 0.00 0.00 -0.00 0.00 0.00 33.22 32.86 3kr8 n MET 1113CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3kr8 n ALA 1116N -1.43 0.00 -2.42 3.17 0.00 -1.03 -3.30 120.51 115.51 3kr8 n ALA 1116Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.16 3kr8 n ALA 1116Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 3kr8 n ALA 1116CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 3kr8 s HIS 1117N -2.22 2.23 0.73 0.00 0.09 -1.26 -4.85 115.29 110.01 3kr8 s HIS 1117Ca 0.00 -0.38 -0.16 0.00 -0.00 0.00 0.00 55.06 54.52 3kr8 s HIS 1117Cb 0.00 -1.18 0.04 0.00 -0.00 0.00 0.00 32.58 31.44 3kr8 s HIS 1117CO 0.00 0.37 1.25 -1.12 -0.00 0.00 0.00 174.74 175.24 3kr8 s SER 1118N -2.23 4.07 0.58 1.40 0.01 -1.26 -4.95 113.70 111.32 3kr8 s SER 1118Ca 0.15 2.49 -0.19 0.00 1.31 0.00 0.00 55.95 59.71 3kr8 s SER 1118Cb -0.09 -2.60 -0.05 0.00 0.21 0.00 0.00 66.02 63.48 3kr8 s SER 1118CO 0.07 -2.36 1.07 -2.65 0.41 0.00 0.00 173.24 169.78 3kr8 n PRO 1119N -2.63 1.09 -1.67 12.44 -0.02 -1.26 -4.85 135.00 138.11 3kr8 n PRO 1119Ca 0.15 0.42 -0.46 0.00 -2.02 0.00 0.00 63.50 61.58 3kr8 n PRO 1119Cb 0.49 -2.26 -0.04 0.00 -0.02 0.00 0.00 33.50 31.67 3kr8 n PRO 1119CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3kr8 n PRO 1120N -1.00 2.13 -0.61 0.52 -0.02 -1.26 -0.18 135.00 134.58 3kr8 n PRO 1120Ca 0.13 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 3kr8 n PRO 1120Cb 0.46 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 3kr8 n PRO 1120CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr8 n GLY 1121N 3.35 1.09 3.93 -1.23 0.00 -1.26 -5.01 105.19 106.05 3kr8 n GLY 1121Ca 0.17 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.97 3kr8 n GLY 1121CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kr8 s HIS 1122N -2.90 3.35 -0.02 1.61 3.76 0.75 -4.83 115.29 117.01 3kr8 s HIS 1122Ca 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 55.06 54.87 3kr8 s HIS 1122Cb 0.00 -1.52 -0.00 0.00 1.11 0.00 0.00 32.58 32.17 3kr8 s HIS 1122CO 0.00 0.47 0.10 0.72 -0.85 0.00 0.00 174.74 175.18 3kr8 n HIS 1123N -1.33 0.00 -3.83 1.40 8.25 0.64 -4.57 115.22 115.77 3kr8 n HIS 1123Ca -0.09 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.32 3kr8 n HIS 1123Cb 0.57 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.69 3kr8 n HIS 1123CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 3kr8 s SER 1124N -0.84 -0.05 -0.04 0.41 1.04 -1.18 -4.51 113.70 108.53 3kr8 s SER 1124Ca 0.00 -0.78 0.05 0.00 0.48 0.00 0.00 55.95 55.71 3kr8 s SER 1124Cb 0.00 0.63 -0.01 0.00 0.10 0.00 0.00 66.02 66.75 3kr8 s SER 1124CO 0.01 -1.24 -0.21 -0.69 0.98 0.00 0.00 173.24 172.10 3kr8 s VAL 1125N -2.56 1.68 -0.33 5.02 1.01 -0.22 -0.98 120.40 124.02 3kr8 s VAL 1125Ca 0.17 -0.87 -0.10 0.00 0.00 0.00 0.00 61.98 61.18 3kr8 s VAL 1125Cb -0.03 -1.42 -0.00 0.00 0.00 0.00 0.00 36.38 34.92 3kr8 s VAL 1125CO 0.07 0.48 0.17 -0.89 0.00 0.00 0.00 175.10 174.92 3kr8 s THR 1126N -0.16 4.65 -0.44 3.92 2.01 -0.15 -1.05 115.64 124.43 3kr8 s THR 1126Ca -0.01 -0.49 -0.18 0.00 0.31 0.00 0.00 61.69 61.33 3kr8 s THR 1126Cb -0.11 -3.42 0.03 0.00 0.01 0.00 0.00 72.50 69.01 3kr8 s THR 1126CO 0.02 0.00 0.47 -0.83 -0.69 0.00 0.00 174.62 173.59 3kr8 s GLY 1127N 1.61 1.88 -0.36 4.40 0.00 0.13 -0.17 107.32 114.81 3kr8 s GLY 1127Ca 0.04 -1.58 -0.09 0.00 0.00 0.00 0.00 44.72 43.09 3kr8 s GLY 1127CO 0.07 1.22 0.16 0.50 0.00 0.00 0.00 173.10 175.05 3kr8 s ARG 1128N 2.20 2.70 0.05 2.90 0.52 0.30 -1.57 118.95 126.04 3kr8 s ARG 1128Ca 0.12 -1.17 -0.35 0.00 -0.52 0.00 0.00 55.73 53.82 3kr8 s ARG 1128Cb -0.18 -3.60 -0.14 0.00 0.52 0.00 0.00 34.95 31.55 3kr8 s ARG 1128CO 0.13 -0.71 1.61 -2.30 0.02 0.00 0.00 175.30 174.05 3kr8 n PRO 1129N 4.90 1.84 -0.07 3.54 -0.02 -1.26 -1.94 135.00 141.98 3kr8 n PRO 1129Ca -0.12 0.67 -0.04 0.00 -2.02 0.00 0.00 63.50 61.99 3kr8 n PRO 1129Cb 0.45 -2.42 -0.16 0.00 -0.02 0.00 0.00 33.50 31.35 3kr8 n PRO 1129CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 3kr8 n SER 1130N 4.13 0.12 -0.04 2.55 3.41 -0.84 -4.73 113.62 118.23 3kr8 n SER 1130Ca 0.19 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.78 3kr8 n SER 1130Cb 0.25 1.26 -0.01 0.00 -0.26 0.00 0.00 64.21 65.46 3kr8 n SER 1130CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 3kr8 h VAL 1131N 0.00 0.00 -2.37 -3.33 2.07 -1.72 -3.45 116.25 107.46 3kr8 h VAL 1131Ca -0.39 -0.54 -0.53 0.00 0.82 0.00 0.00 66.70 66.06 3kr8 h VAL 1131Cb 1.87 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.60 3kr8 h VAL 1131CO 0.02 0.00 1.25 0.21 0.02 0.00 0.00 177.57 179.08 3kr8 s ASN 1132N -4.65 5.67 0.27 0.57 3.84 -1.21 -4.85 114.94 114.59 3kr8 s ASN 1132Ca -0.06 0.47 0.23 0.00 0.21 0.00 0.00 52.86 53.70 3kr8 s ASN 1132Cb 0.01 -2.53 1.03 0.00 -0.55 0.00 0.00 41.25 39.21 3kr8 s ASN 1132CO 0.09 -2.04 1.68 0.61 -2.79 0.00 0.00 177.10 174.66 3kr8 n GLY 1133N 5.51 -1.13 0.01 1.21 0.00 -1.26 -1.60 105.19 107.94 3kr8 n GLY 1133Ca 0.18 0.12 0.11 0.00 0.00 0.00 0.00 46.02 46.43 3kr8 n GLY 1133CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kr8 n LEU 1134N -2.23 0.68 -4.68 0.99 4.77 -1.26 -4.92 117.00 110.34 3kr8 n LEU 1134Ca 0.01 -0.18 -0.43 0.00 -0.03 0.00 0.00 56.01 55.38 3kr8 n LEU 1134Cb 0.16 -0.08 -0.02 0.00 -2.33 0.00 0.00 43.42 41.14 3kr8 n LEU 1134CO 0.16 0.13 0.84 0.00 -1.33 0.00 0.00 177.39 177.19 3kr8 s ALA 1135N -3.12 3.47 1.03 -1.18 0.00 -0.63 -5.03 121.76 116.31 3kr8 s ALA 1135Ca 0.06 0.38 -0.17 0.00 0.00 0.00 0.00 51.96 52.23 3kr8 s ALA 1135Cb 0.15 -3.47 0.22 0.00 0.00 0.00 0.00 23.12 20.02 3kr8 s ALA 1135CO 0.82 -0.72 1.24 -0.51 0.00 0.00 0.00 175.76 176.58 3kr8 s LEU 1136N 2.29 2.02 0.54 0.00 1.43 -1.26 -4.58 118.68 119.12 3kr8 s LEU 1136Ca 0.49 0.43 -0.11 0.00 -1.03 0.00 0.00 54.13 53.91 3kr8 s LEU 1136Cb -0.19 -2.40 -0.05 0.00 0.03 0.00 0.00 46.19 43.58 3kr8 s LEU 1136CO 0.16 -3.16 0.94 0.00 0.23 0.00 0.00 176.35 174.53 3kr8 s ALA 1137N -3.56 3.19 0.03 4.21 0.00 -1.26 -4.52 121.76 119.84 3kr8 s ALA 1137Ca 0.72 -0.14 0.07 0.00 0.00 0.00 0.00 51.96 52.61 3kr8 s ALA 1137Cb -0.06 -2.94 -0.02 0.00 0.00 0.00 0.00 23.12 20.09 3kr8 s ALA 1137CO 0.54 -0.44 -0.20 -1.21 0.00 0.00 0.00 175.76 174.45 3kr8 s GLU 1138N -4.70 1.36 0.03 0.00 2.02 -0.61 -2.25 118.70 114.55 3kr8 s GLU 1138Ca 0.54 -0.89 0.04 0.00 0.02 0.00 0.00 54.97 54.68 3kr8 s GLU 1138Cb -0.11 -1.44 -0.02 0.00 0.10 0.00 0.00 34.13 32.66 3kr8 s GLU 1138CO 0.45 0.37 -0.12 0.71 0.02 0.00 0.00 175.26 176.69 3kr8 s TYR 1139N -0.76 1.08 -0.11 1.61 2.02 0.91 0.19 117.35 122.28 3kr8 s TYR 1139Ca 0.07 -0.34 0.02 0.00 -0.37 0.00 0.00 57.07 56.45 3kr8 s TYR 1139Cb -0.08 -0.65 0.01 0.00 -0.40 0.00 0.00 41.96 40.84 3kr8 s TYR 1139CO 0.01 0.01 -0.17 0.08 -1.57 0.00 0.00 175.55 173.92 3kr8 s VAL 1140N -0.81 1.63 0.17 0.71 1.01 -0.21 -0.38 120.40 122.52 3kr8 s VAL 1140Ca 0.00 -0.72 0.06 0.00 0.00 0.00 0.00 61.98 61.32 3kr8 s VAL 1140Cb -0.07 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 34.79 3kr8 s VAL 1140CO 0.01 0.47 0.09 0.27 0.00 0.00 0.00 175.10 175.93 3kr8 s ILE 1141N 0.93 4.19 -1.09 2.22 -4.36 -0.54 -1.06 121.20 121.50 3kr8 s ILE 1141Ca -0.07 -1.23 0.11 0.00 -0.26 0.00 0.00 60.65 59.19 3kr8 s ILE 1141Cb -0.15 -3.14 0.21 0.00 1.25 0.00 0.00 42.46 40.63 3kr8 s ILE 1141CO -0.01 -0.12 1.08 -1.22 0.24 0.00 0.00 174.94 174.90 3kr8 n TYR 1142N -0.31 0.26 -3.90 1.37 4.01 -1.26 -0.86 117.16 116.47 3kr8 n TYR 1142Ca -0.09 -0.29 -0.17 0.00 -0.16 0.00 0.00 57.90 57.19 3kr8 n TYR 1142Cb 0.55 -0.02 -0.16 0.00 -0.31 0.00 0.00 39.34 39.40 3kr8 n TYR 1142CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 3kr8 s ARG 1143N -0.96 0.29 0.55 -0.72 0.52 -1.26 -4.92 118.95 112.45 3kr8 s ARG 1143Ca 0.18 0.10 0.28 0.00 -0.52 0.00 0.00 55.73 55.77 3kr8 s ARG 1143Cb 0.11 -0.51 1.60 0.00 0.52 0.00 0.00 34.95 36.67 3kr8 s ARG 1143CO 0.15 -0.16 2.15 0.78 0.02 0.00 0.00 175.30 178.24 3kr8 h GLY 1144N 7.38 0.00 2.00 -3.53 0.00 -1.90 -2.46 103.07 104.56 3kr8 h GLY 1144Ca -0.40 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.93 3kr8 h GLY 1144CO 0.44 0.00 0.00 1.18 0.00 0.00 0.00 176.54 178.16 3kr8 n GLU 1145N -3.74 0.12 -0.05 4.80 4.71 -1.26 -2.29 120.64 122.93 3kr8 n GLU 1145Ca -0.02 0.52 0.11 0.00 -0.01 0.00 0.00 57.16 57.76 3kr8 n GLU 1145Cb 0.17 -1.81 0.46 0.00 -1.01 0.00 0.00 31.44 29.25 3kr8 n GLU 1145CO 0.00 0.00 0.00 1.04 0.09 0.00 0.00 177.13 178.26 3kr8 n GLN 1146N -2.05 1.50 -4.44 3.49 6.02 -0.93 -4.23 117.38 116.75 3kr8 n GLN 1146Ca 0.00 -0.75 -0.20 0.00 -0.01 0.00 0.00 57.00 56.05 3kr8 n GLN 1146Cb 0.09 -1.38 -0.15 0.00 1.02 0.00 0.00 30.24 29.83 3kr8 n GLN 1146CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3kr8 s ALA 1147N -1.88 0.91 -0.11 -1.58 0.00 -0.97 -0.22 121.76 117.91 3kr8 s ALA 1147Ca 0.32 -0.51 0.02 0.00 0.00 0.00 0.00 51.96 51.79 3kr8 s ALA 1147Cb 0.17 -0.21 0.02 0.00 0.00 0.00 0.00 23.12 23.09 3kr8 s ALA 1147CO 0.26 0.21 -0.15 -0.47 0.00 0.00 0.00 175.76 175.62 3kr8 s TYR 1148N -0.35 1.96 -1.10 0.00 5.04 0.88 -4.65 117.35 119.13 3kr8 s TYR 1148Ca 0.03 -0.93 -0.22 0.00 -2.44 0.00 0.00 57.07 53.52 3kr8 s TYR 1148Cb -0.05 -1.42 0.04 0.00 0.35 0.00 0.00 41.96 40.89 3kr8 s TYR 1148CO -0.00 -0.48 1.61 -1.25 -1.34 0.00 0.00 175.55 174.08 3kr8 s PRO 1149N 1.02 3.57 0.03 4.97 0.04 -1.26 -0.44 135.00 142.92 3kr8 s PRO 1149Ca -0.06 -1.31 -0.25 0.00 0.04 0.00 0.00 61.00 59.42 3kr8 s PRO 1149Cb -0.15 -5.38 -0.18 0.00 0.04 0.00 0.00 34.50 28.83 3kr8 s PRO 1149CO -0.02 -2.42 1.46 0.93 0.04 0.00 0.00 177.00 176.99 3kr8 h GLU 1150N 9.26 -0.10 -6.33 4.56 4.39 -1.81 -3.39 114.58 121.15 3kr8 h GLU 1150Ca 0.27 0.01 -0.69 0.00 0.34 0.00 0.00 59.36 59.28 3kr8 h GLU 1150Cb 0.96 0.02 -0.26 0.00 -0.10 0.00 0.00 28.75 29.37 3kr8 h GLU 1150CO 1.41 0.17 -0.82 0.71 -1.16 0.00 0.00 179.01 179.32 3kr8 s TYR 1151N -5.13 2.56 -0.22 4.33 2.02 -0.44 0.69 117.35 121.17 3kr8 s TYR 1151Ca -0.15 -0.33 -0.04 0.00 -0.37 0.00 0.00 57.07 56.18 3kr8 s TYR 1151Cb 0.03 -1.60 -0.01 0.00 -0.40 0.00 0.00 41.96 39.99 3kr8 s TYR 1151CO 0.65 0.05 -0.03 -1.17 -1.57 0.00 0.00 175.55 173.48 3kr8 s LEU 1152N -0.58 2.98 -0.19 -1.29 2.96 0.07 -1.42 118.68 121.22 3kr8 s LEU 1152Ca 0.08 -0.36 -0.01 0.00 -0.22 0.00 0.00 54.13 53.62 3kr8 s LEU 1152Cb -0.11 -1.76 -0.00 0.00 0.50 0.00 0.00 46.19 44.82 3kr8 s LEU 1152CO 0.01 -0.01 -0.11 -0.63 -1.32 0.00 0.00 176.35 174.28 3kr8 s ILE 1153N 1.45 2.86 -0.17 6.68 1.01 0.18 -1.09 121.20 132.12 3kr8 s ILE 1153Ca 0.05 -0.68 -0.05 0.00 0.00 0.00 0.00 60.65 59.97 3kr8 s ILE 1153Cb -0.14 -2.25 -0.03 0.00 0.01 0.00 0.00 42.46 40.04 3kr8 s ILE 1153CO -0.02 0.48 0.01 -0.89 0.00 0.00 0.00 174.94 174.52 3kr8 s THR 1154N 1.18 4.31 0.23 2.92 2.01 0.08 -0.85 115.64 125.51 3kr8 s THR 1154Ca 0.02 -0.21 -0.19 0.00 0.31 0.00 0.00 61.69 61.62 3kr8 s THR 1154Cb -0.14 -2.92 0.03 0.00 0.01 0.00 0.00 72.50 69.47 3kr8 s THR 1154CO -0.04 0.47 0.60 -0.72 -0.69 0.00 0.00 174.62 174.24 3kr8 s TYR 1155N 0.41 -0.13 0.17 4.92 -0.85 0.16 -0.48 117.35 121.55 3kr8 s TYR 1155Ca -0.01 -0.24 0.11 0.00 -0.52 0.00 0.00 57.07 56.41 3kr8 s TYR 1155Cb -0.13 0.50 -0.04 0.00 0.38 0.00 0.00 41.96 42.67 3kr8 s TYR 1155CO 0.02 -1.04 -0.24 -0.65 -1.52 0.00 0.00 175.55 172.11 3kr8 s GLN 1156N -3.90 1.45 0.41 -3.49 -0.21 -0.20 0.12 119.66 113.84 3kr8 s GLN 1156Ca 0.11 -1.45 -0.20 0.00 0.02 0.00 0.00 55.36 53.84 3kr8 s GLN 1156Cb -0.03 -1.81 -0.11 0.00 1.00 0.00 0.00 33.01 32.07 3kr8 s GLN 1156CO 0.01 0.40 0.91 0.96 -2.12 0.00 0.00 175.29 175.46 3kr8 s ILE 1157N -1.48 4.44 -0.15 1.08 -4.36 -1.26 -0.58 121.20 118.89 3kr8 s ILE 1157Ca 0.18 1.40 -0.04 0.00 -0.26 0.00 0.00 60.65 61.92 3kr8 s ILE 1157Cb -0.09 -3.62 -0.03 0.00 1.25 0.00 0.00 42.46 39.98 3kr8 s ILE 1157CO 0.08 -0.28 -0.00 -0.04 0.24 0.00 0.00 174.94 174.94 3kr8 s MET 1158N -3.10 3.65 0.09 0.37 -1.94 -0.68 -4.66 119.30 113.03 3kr8 s MET 1158Ca 0.60 -0.45 -0.31 0.00 -1.71 0.00 0.00 55.69 53.82 3kr8 s MET 1158Cb -0.10 -2.98 -0.10 0.00 2.01 0.00 0.00 34.83 33.66 3kr8 s MET 1158CO 0.14 0.34 1.88 -2.13 -0.01 0.00 0.00 175.02 175.23 3kr8 n ARG 1159N 3.28 2.79 -1.70 2.03 0.63 -1.26 -4.36 116.66 118.07 3kr8 n ARG 1159Ca -0.17 1.02 -0.33 0.00 -0.92 0.00 0.00 57.85 57.45 3kr8 n ARG 1159Cb 0.53 -2.93 0.05 0.00 0.45 0.00 0.00 32.46 30.56 3kr8 n ARG 1159CO 0.00 0.00 0.00 -2.14 -2.51 0.00 0.00 177.63 172.98 3kr8 s PRO 1160N 3.21 2.71 0.00 -0.14 0.02 -1.26 -5.02 135.00 134.52 3kr8 s PRO 1160Ca 0.84 1.40 0.27 0.00 0.02 0.00 0.00 61.00 63.53 3kr8 s PRO 1160Cb -0.48 -1.94 0.82 0.00 0.02 0.00 0.00 34.50 32.93 3kr8 s PRO 1160CO 0.39 -1.32 1.62 0.39 -0.33 0.00 0.00 177.00 177.74