#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy s HIS 3 N 0.00 2.62 0.29 0.00 3.76 -1.26 -5.15 115.29 115.55 3kiy s HIS 3 Ca 0.00 -0.22 0.07 0.00 -0.15 0.00 0.00 55.06 54.76 3kiy s HIS 3 Cb 0.00 -1.30 -0.06 0.00 1.11 0.00 0.00 32.58 32.33 3kiy s HIS 3 CO 0.00 0.49 -0.07 0.21 -0.85 0.00 0.00 174.74 174.52 3kiy s LYS 4 N -2.71 1.59 0.24 1.40 2.20 -1.26 -5.17 119.74 116.04 3kiy s LYS 4 Ca 0.24 -1.80 0.10 0.00 -0.36 0.00 0.00 55.97 54.15 3kiy s LYS 4 Cb -0.09 -1.26 -0.04 0.00 -1.51 0.00 0.00 37.83 34.92 3kiy s LYS 4 CO 0.14 0.07 -0.10 0.15 -0.36 0.00 0.00 175.35 175.26 3kiy s LYS 5 N -3.70 2.02 -0.87 4.03 -0.14 -1.26 -5.07 119.74 114.75 3kiy s LYS 5 Ca 0.30 -1.48 -0.25 0.00 -1.36 0.00 0.00 55.97 53.18 3kiy s LYS 5 Cb 0.03 -2.03 0.02 0.00 -1.68 0.00 0.00 37.83 34.16 3kiy s LYS 5 CO 0.12 0.38 1.55 0.20 -0.76 0.00 0.00 175.35 176.84 3kiy s GLY 6 N -3.35 0.81 0.66 -3.33 0.00 -1.26 -4.99 107.32 95.85 3kiy s GLY 6 Ca 0.29 -1.66 -0.13 0.00 0.00 0.00 0.00 44.72 43.22 3kiy s GLY 6 CO 0.17 2.93 1.06 1.08 0.00 0.00 0.00 173.10 178.34 3kiy s LEU 7 N 6.72 3.29 0.00 0.66 1.43 -1.26 -5.08 118.68 124.44 3kiy s LEU 7 Ca 0.50 1.72 0.00 0.00 -1.03 0.00 0.00 54.13 55.32 3kiy s LEU 7 Cb -0.05 -4.51 0.00 0.00 0.03 0.00 0.00 46.19 41.66 3kiy s LEU 7 CO 0.03 -1.36 0.00 0.61 0.23 0.00 0.00 176.35 175.86 3kiy n GLY 8 N -1.50 2.16 3.41 -3.19 0.00 -1.26 -5.16 105.19 99.65 3kiy n GLY 8 Ca 0.08 -2.05 -0.22 0.00 0.00 0.00 0.00 46.02 43.83 3kiy n GLY 8 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kiy s SER 9 N -0.92 2.12 0.00 1.61 0.15 -1.26 -5.18 113.70 110.21 3kiy s SER 9 Ca 0.00 -1.61 0.00 0.00 0.70 0.00 0.00 55.95 55.04 3kiy s SER 9 Cb 0.00 0.42 0.00 0.00 -1.71 0.00 0.00 66.02 64.73 3kiy s SER 9 CO 0.00 -0.90 0.00 0.41 1.20 0.00 0.00 173.24 173.95 3kiy n THR 10 N -0.73 0.00 -0.44 6.45 -1.04 -1.26 -5.06 114.28 112.20 3kiy n THR 10 Ca -0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.00 3kiy n THR 10 Cb 0.65 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.16 3kiy n THR 10 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3kiy n ARG 11 N 0.00 0.00 -0.43 -2.82 1.74 -1.26 -4.91 116.66 108.98 3kiy n ARG 11 Ca 0.00 0.00 0.04 0.00 -0.77 0.00 0.00 57.85 57.12 3kiy n ARG 11 Cb 0.00 -0.02 0.20 0.00 -1.02 0.00 0.00 32.46 31.62 3kiy n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 3kiy n ASN 12 N 0.00 3.28 -0.05 0.55 5.03 -1.26 -4.44 115.26 118.37 3kiy n ASN 12 Ca 0.00 -2.44 0.00 0.00 0.87 0.00 0.00 54.58 53.01 3kiy n ASN 12 Cb 0.02 -0.57 0.00 0.00 -1.02 0.00 0.00 39.78 38.20 3kiy n ASN 12 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kiy n GLY 13 N 0.36 -0.44 4.01 7.41 0.00 -1.26 -4.83 105.19 110.44 3kiy n GLY 13 Ca 0.14 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.98 3kiy n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kiy s ARG 14 N -1.90 2.70 0.00 1.61 0.52 -1.26 -5.12 118.95 115.51 3kiy s ARG 14 Ca 0.00 -1.34 0.00 0.00 -0.52 0.00 0.00 55.73 53.87 3kiy s ARG 14 Cb 0.00 -2.73 0.00 0.00 0.52 0.00 0.00 34.95 32.74 3kiy s ARG 14 CO 0.00 -0.41 0.00 -3.47 0.02 0.00 0.00 175.30 171.44 3kiy n ASP 15 N -1.94 0.00 -4.73 0.23 4.64 -1.26 -5.18 116.55 108.31 3kiy n ASP 15 Ca 0.10 0.00 -0.23 0.00 -1.38 0.00 0.00 54.79 53.28 3kiy n ASP 15 Cb 0.60 0.00 -0.06 0.00 -1.04 0.00 0.00 41.12 40.62 3kiy n ASP 15 CO 0.00 0.00 0.00 -0.55 -0.82 0.00 0.00 177.20 175.83 3kiy s SER 16 N 0.00 5.02 0.83 1.67 0.15 -1.26 -5.09 113.70 115.01 3kiy s SER 16 Ca 0.00 -0.43 -0.19 0.00 0.70 0.00 0.00 55.95 56.02 3kiy s SER 16 Cb 0.00 -1.12 -0.15 0.00 -1.71 0.00 0.00 66.02 63.04 3kiy s SER 16 CO 0.00 -0.00 -1.04 1.67 1.20 0.00 0.00 173.24 175.07 3kiy n GLN 17 N -0.90 0.00 -3.53 5.44 -0.06 -1.26 -4.87 117.38 112.20 3kiy n GLN 17 Ca -0.07 0.00 -0.39 0.00 -2.00 0.00 0.00 57.00 54.53 3kiy n GLN 17 Cb 0.58 -0.83 -0.04 0.00 -4.06 0.00 0.00 30.24 25.89 3kiy n GLN 17 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 3kiy s ALA 18 N -1.66 4.39 -0.80 1.69 0.00 -1.26 -5.00 121.76 119.12 3kiy s ALA 18 Ca 0.31 -3.82 -0.25 0.00 0.00 0.00 0.00 51.96 48.20 3kiy s ALA 18 Cb -0.01 -3.08 -0.02 0.00 0.00 0.00 0.00 23.12 20.01 3kiy s ALA 18 CO 0.61 -2.17 1.78 0.21 0.00 0.00 0.00 175.76 176.19 3kiy s LYS 19 N -1.26 2.79 -0.46 0.00 2.20 -1.26 -4.92 119.74 116.83 3kiy s LYS 19 Ca 0.28 -0.08 -0.26 0.00 -0.36 0.00 0.00 55.97 55.55 3kiy s LYS 19 Cb -0.09 -4.76 -0.07 0.00 -1.51 0.00 0.00 37.83 31.41 3kiy s LYS 19 CO -0.11 -2.86 2.39 1.03 -0.36 0.00 0.00 175.35 175.44 3kiy s ARG 20 N 6.61 2.21 0.00 4.03 3.00 -1.26 -4.96 118.95 128.59 3kiy s ARG 20 Ca 0.62 1.47 0.00 0.00 0.00 0.00 0.00 55.73 57.82 3kiy s ARG 20 Cb -0.08 -4.56 0.00 0.00 0.00 0.00 0.00 34.95 30.31 3kiy s ARG 20 CO 0.07 -3.15 0.01 1.28 0.00 0.00 0.00 175.30 173.51 3kiy n LEU 21 N 15.45 0.00 0.00 2.53 4.77 -1.26 -5.00 117.00 133.48 3kiy n LEU 21 Ca 0.36 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 56.32 3kiy n LEU 21 Cb 0.54 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.63 3kiy n LEU 21 CO 0.70 -0.50 0.00 0.61 -1.33 0.00 0.00 177.39 176.87 3kiy n GLY 22 N 4.96 0.14 3.62 -0.72 0.00 0.23 -4.92 105.19 108.49 3kiy n GLY 22 Ca 0.00 -2.29 -0.41 0.00 0.00 0.00 0.00 46.02 43.32 3kiy n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kiy s VAL 23 N -0.22 4.96 -2.69 1.61 1.01 -1.26 0.54 120.40 124.35 3kiy s VAL 23 Ca 0.00 1.13 0.25 0.00 0.00 0.00 0.00 61.98 63.35 3kiy s VAL 23 Cb 0.00 -3.97 0.36 0.00 0.00 0.00 0.00 36.38 32.77 3kiy s VAL 23 CO 0.00 -0.02 1.45 0.29 0.00 0.00 0.00 175.10 176.82 3kiy n LYS 24 N 5.79 2.12 -4.03 2.72 4.76 -0.29 -4.96 118.16 124.27 3kiy n LYS 24 Ca 0.00 -1.65 -0.10 0.00 -2.87 0.00 0.00 58.31 53.69 3kiy n LYS 24 Cb 0.49 -1.47 -0.06 0.00 -1.84 0.00 0.00 35.03 32.15 3kiy n LYS 24 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 3kiy s ARG 25 N -1.88 1.56 0.00 1.97 1.81 -1.06 -4.91 118.95 116.44 3kiy s ARG 25 Ca 0.33 -1.37 0.00 0.00 -1.72 0.00 0.00 55.73 52.98 3kiy s ARG 25 Cb 0.20 0.44 0.00 0.00 -0.45 0.00 0.00 34.95 35.15 3kiy s ARG 25 CO 0.31 -0.64 0.00 0.66 -0.68 0.00 0.00 175.30 174.95 3kiy n TYR 26 N -0.39 0.00 -3.30 -0.53 4.02 -1.26 -4.99 117.16 110.71 3kiy n TYR 26 Ca -0.01 0.00 -0.34 0.00 -0.01 0.00 0.00 57.90 57.54 3kiy n TYR 26 Cb 0.62 0.00 -0.06 0.00 -0.02 0.00 0.00 39.34 39.89 3kiy n TYR 26 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 3kiy s GLU 27 N 1.08 3.98 0.00 -0.72 8.01 -1.25 -3.67 118.70 126.14 3kiy s GLU 27 Ca 0.00 0.52 0.00 0.00 0.01 0.00 0.00 54.97 55.50 3kiy s GLU 27 Cb 0.00 -2.77 0.00 0.00 -4.31 0.00 0.00 34.13 27.05 3kiy s GLU 27 CO 0.00 0.37 0.00 0.41 0.01 0.00 0.00 175.26 176.05 3kiy n GLY 28 N 0.37 3.13 3.65 -1.39 0.00 -1.18 -4.96 105.19 104.81 3kiy n GLY 28 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 3kiy n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kiy s GLN 29 N -0.38 4.13 0.32 1.61 -0.21 -1.24 -4.87 119.66 119.03 3kiy s GLN 29 Ca 0.00 1.16 -0.26 0.00 0.02 0.00 0.00 55.36 56.28 3kiy s GLN 29 Cb 0.00 -3.70 -0.10 0.00 1.00 0.00 0.00 33.01 30.21 3kiy s GLN 29 CO 0.00 -0.80 0.97 0.14 -2.12 0.00 0.00 175.29 173.48 3kiy s VAL 30 N 3.48 4.06 0.32 1.09 -7.23 -1.26 -2.42 120.40 118.44 3kiy s VAL 30 Ca 0.45 1.74 0.03 0.00 -1.81 0.00 0.00 61.98 62.39 3kiy s VAL 30 Cb -0.13 -3.98 -0.01 0.00 0.56 0.00 0.00 36.38 32.82 3kiy s VAL 30 CO 0.12 0.17 0.11 1.33 -0.31 0.00 0.00 175.10 176.52 3kiy n VAL 31 N 0.59 0.00 -4.21 1.32 0.24 0.16 -4.96 118.33 111.46 3kiy n VAL 31 Ca 0.02 -1.85 -0.16 0.00 -2.04 0.00 0.00 64.34 60.30 3kiy n VAL 31 Cb 0.49 0.66 -0.14 0.00 -1.47 0.00 0.00 33.84 33.38 3kiy n VAL 31 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3kiy s ARG 32 N -3.21 0.51 0.04 7.34 0.52 -1.26 -2.57 118.95 120.32 3kiy s ARG 32 Ca 0.16 -0.24 -0.38 0.00 -0.52 0.00 0.00 55.73 54.74 3kiy s ARG 32 Cb 0.01 -0.48 -0.18 0.00 0.52 0.00 0.00 34.95 34.81 3kiy s ARG 32 CO 0.11 0.13 1.20 0.00 0.02 0.00 0.00 175.30 176.77 3kiy n ALA 33 N 2.87 -2.32 0.00 2.13 0.00 -1.25 -0.44 120.51 121.50 3kiy n ALA 33 Ca -0.13 0.56 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3kiy n ALA 33 Cb 0.58 -1.92 0.00 0.00 0.00 0.00 0.00 19.45 18.11 3kiy n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kiy n GLY 34 N 2.01 3.09 3.40 0.00 0.00 0.07 -4.92 105.19 108.83 3kiy n GLY 34 Ca 0.19 -1.02 -0.55 0.00 0.00 0.00 0.00 46.02 44.64 3kiy n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3kiy n ASN 35 N 0.47 1.63 -4.68 1.61 4.13 0.41 -4.51 115.26 114.33 3kiy n ASN 35 Ca 0.00 0.57 -0.42 0.00 1.68 0.00 0.00 54.58 56.40 3kiy n ASN 35 Cb 0.00 -1.12 -0.03 0.00 -1.54 0.00 0.00 39.78 37.10 3kiy n ASN 35 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 3kiy s ILE 36 N 6.52 4.03 -0.09 2.41 -5.25 -1.26 -1.27 121.20 126.29 3kiy s ILE 36 Ca 1.13 1.35 0.15 0.00 -0.99 0.00 0.00 60.65 62.28 3kiy s ILE 36 Cb -1.12 -3.87 -0.14 0.00 2.95 0.00 0.00 42.46 40.29 3kiy s ILE 36 CO 0.57 -0.03 0.92 -0.07 -1.79 0.00 0.00 174.94 174.54 3kiy h LEU 37 N 8.64 0.00 -7.05 0.37 3.38 0.23 -3.43 115.31 117.46 3kiy h LEU 37 Ca -0.34 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.59 3kiy h LEU 37 Cb 1.16 0.00 -0.22 0.00 0.09 0.00 0.00 40.66 41.69 3kiy h LEU 37 CO 0.91 0.70 0.05 -0.69 0.09 0.00 0.00 178.44 179.50 3kiy s VAL 38 N -2.84 -0.00 -0.18 1.22 1.01 0.20 -1.13 120.40 118.68 3kiy s VAL 38 Ca -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 61.98 61.95 3kiy s VAL 38 Cb 0.08 -0.93 -0.00 0.00 0.00 0.00 0.00 36.38 35.53 3kiy s VAL 38 CO 0.81 0.00 -0.11 -0.13 0.00 0.00 0.00 175.10 175.67 3kiy s ARG 39 N 0.62 3.28 0.21 2.72 1.81 0.19 0.36 118.95 128.14 3kiy s ARG 39 Ca -0.02 -0.70 -0.09 0.00 -1.72 0.00 0.00 55.73 53.20 3kiy s ARG 39 Cb -0.05 -2.79 -0.01 0.00 -0.45 0.00 0.00 34.95 31.65 3kiy s ARG 39 CO -0.03 -0.09 0.34 1.14 -0.68 0.00 0.00 175.30 175.98 3kiy s GLN 40 N 1.12 1.35 -0.10 3.54 -2.07 -1.26 0.76 119.66 122.99 3kiy s GLN 40 Ca 0.01 -1.30 -0.02 0.00 -1.82 0.00 0.00 55.36 52.22 3kiy s GLN 40 Cb -0.14 0.40 -0.01 0.00 -1.09 0.00 0.00 33.01 32.17 3kiy s GLN 40 CO -0.03 -0.52 -0.05 0.00 -1.32 0.00 0.00 175.29 173.37 3kiy h ARG 41 N 2.42 0.00 0.00 9.60 2.47 -1.92 -3.43 114.38 123.52 3kiy h ARG 41 Ca -0.30 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.42 3kiy h ARG 41 Cb 1.24 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.56 3kiy h ARG 41 CO 0.43 0.00 0.00 0.41 0.56 0.00 0.00 179.97 181.37 3kiy n GLY 42 N 1.75 2.69 2.88 0.04 0.00 -1.26 -4.72 105.19 106.58 3kiy n GLY 42 Ca -0.02 -1.72 -0.39 0.00 0.00 0.00 0.00 46.02 43.89 3kiy n GLY 42 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3kiy n THR 43 N 0.00 3.65 -0.24 2.61 5.66 -1.26 -4.67 114.28 120.03 3kiy n THR 43 Ca 0.00 -4.42 0.18 0.00 -3.05 0.00 0.00 64.05 56.76 3kiy n THR 43 Cb 0.00 -1.26 0.49 0.00 -1.55 0.00 0.00 70.33 68.01 3kiy n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 3kiy h ARG 44 N 3.03 0.44 -5.47 1.09 3.08 -1.94 -3.39 114.38 111.22 3kiy h ARG 44 Ca 0.55 -0.03 -0.51 0.00 0.07 0.00 0.00 59.98 60.07 3kiy h ARG 44 Cb 0.09 -0.10 -0.28 0.00 0.08 0.00 0.00 29.97 29.75 3kiy h ARG 44 CO 1.39 0.29 -0.82 -0.06 -1.07 0.00 0.00 179.97 179.71 3kiy s PHE 45 N -5.47 1.40 -0.03 3.04 0.40 -1.26 -4.64 117.98 111.41 3kiy s PHE 45 Ca -0.08 -0.28 -0.01 0.00 -0.60 0.00 0.00 56.93 55.95 3kiy s PHE 45 Cb 0.23 -0.89 -0.04 0.00 0.51 0.00 0.00 43.02 42.83 3kiy s PHE 45 CO 0.78 -0.01 0.07 0.15 0.70 0.00 0.00 175.22 176.92 3kiy s LYS 46 N -0.51 3.08 0.41 0.44 1.02 0.94 -5.00 119.74 120.12 3kiy s LYS 46 Ca 0.06 -0.44 -0.27 0.00 0.02 0.00 0.00 55.97 55.34 3kiy s LYS 46 Cb -0.06 -2.88 -0.10 0.00 -0.52 0.00 0.00 37.83 34.27 3kiy s LYS 46 CO -0.00 0.67 1.46 -2.30 -0.92 0.00 0.00 175.35 174.26 3kiy n PRO 47 N 1.43 2.50 0.00 -1.68 -0.02 -1.26 -1.84 135.00 134.14 3kiy n PRO 47 Ca -0.15 0.88 0.00 0.00 -2.02 0.00 0.00 63.50 62.22 3kiy n PRO 47 Cb 0.53 -2.65 0.00 0.00 -0.02 0.00 0.00 33.50 31.36 3kiy n PRO 47 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kiy n GLY 48 N 0.51 5.21 3.59 -1.23 0.00 -0.83 -4.71 105.19 107.73 3kiy n GLY 48 Ca 0.03 -1.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.03 3kiy n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kiy s LYS 49 N 4.24 3.06 -1.16 1.61 1.02 -1.26 -2.52 119.74 124.72 3kiy s LYS 49 Ca 0.00 1.84 -0.00 0.00 0.02 0.00 0.00 55.97 57.82 3kiy s LYS 49 Cb 0.00 -4.36 0.00 0.00 -0.52 0.00 0.00 37.83 32.95 3kiy s LYS 49 CO 0.00 -2.19 0.97 0.09 -0.92 0.00 0.00 175.35 173.30 3kiy n ASN 50 N 11.87 -2.08 -3.71 2.83 3.02 -1.26 -0.98 115.26 124.94 3kiy n ASN 50 Ca 0.29 -0.60 -0.20 0.00 -0.03 0.00 0.00 54.58 54.04 3kiy n ASN 50 Cb 0.46 -4.98 -0.18 0.00 -0.61 0.00 0.00 39.78 34.48 3kiy n ASN 50 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kiy s VAL 51 N -3.35 0.05 0.29 2.41 1.01 -1.05 -1.82 120.40 117.94 3kiy s VAL 51 Ca 0.01 0.31 0.06 0.00 0.00 0.00 0.00 61.98 62.36 3kiy s VAL 51 Cb -0.00 -0.26 -0.02 0.00 0.00 0.00 0.00 36.38 36.09 3kiy s VAL 51 CO 0.71 0.20 0.37 -0.83 0.00 0.00 0.00 175.10 175.54 3kiy s GLY 52 N 2.00 1.48 -0.24 4.51 0.00 -1.00 -4.06 107.32 110.01 3kiy s GLY 52 Ca 0.04 -1.41 -0.03 0.00 0.00 0.00 0.00 44.72 43.31 3kiy s GLY 52 CO -0.04 -1.38 0.09 -0.29 0.00 0.00 0.00 173.10 171.48 3kiy s MET 53 N -4.04 0.37 0.97 2.90 1.75 -1.26 -2.40 119.30 117.60 3kiy s MET 53 Ca 0.39 -0.48 -0.15 0.00 -1.25 0.00 0.00 55.69 54.20 3kiy s MET 53 Cb -0.09 -1.73 0.19 0.00 2.84 0.00 0.00 34.83 36.04 3kiy s MET 53 CO 0.29 -0.82 1.24 0.20 -0.65 0.00 0.00 175.02 175.27 3kiy s GLY 54 N 1.96 1.69 0.03 2.11 0.00 -0.90 -4.79 107.32 107.42 3kiy s GLY 54 Ca 0.05 -0.97 -0.04 0.00 0.00 0.00 0.00 44.72 43.76 3kiy s GLY 54 CO -0.20 -0.26 0.25 0.54 0.00 0.00 0.00 173.10 173.43 3kiy n ARG 55 N -3.86 -0.05 -0.46 2.90 1.74 -1.26 0.32 116.66 115.99 3kiy n ARG 55 Ca 0.12 0.25 0.02 0.00 -0.77 0.00 0.00 57.85 57.47 3kiy n ARG 55 Cb 0.60 -0.36 0.19 0.00 -1.02 0.00 0.00 32.46 31.87 3kiy n ARG 55 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3kiy n ASP 56 N -4.22 3.35 -0.21 0.55 3.85 -1.26 -4.85 116.55 113.76 3kiy n ASP 56 Ca 0.01 -2.49 -0.03 0.00 -0.71 0.00 0.00 54.79 51.58 3kiy n ASP 56 Cb 0.05 -0.60 -0.01 0.00 -1.35 0.00 0.00 41.12 39.21 3kiy n ASP 56 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 3kiy n PHE 57 N 0.26 0.00 -2.26 2.11 3.72 0.15 -4.62 117.46 116.82 3kiy n PHE 57 Ca 0.15 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 57.13 3kiy n PHE 57 Cb 0.75 -0.94 -0.03 0.00 -0.94 0.00 0.00 39.48 38.32 3kiy n PHE 57 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 3kiy s THR 58 N -1.94 3.39 -0.23 4.37 2.01 -1.22 -4.45 115.64 117.56 3kiy s THR 58 Ca 0.00 1.10 -0.07 0.00 0.31 0.00 0.00 61.69 63.03 3kiy s THR 58 Cb 0.00 -3.70 -0.03 0.00 0.01 0.00 0.00 72.50 68.78 3kiy s THR 58 CO 0.00 0.14 0.05 -0.76 -0.69 0.00 0.00 174.62 173.36 3kiy s LEU 59 N 0.21 3.40 0.28 4.42 1.43 0.16 -2.12 118.68 126.45 3kiy s LEU 59 Ca 0.58 -0.20 0.05 0.00 -1.03 0.00 0.00 54.13 53.52 3kiy s LEU 59 Cb -0.35 -1.90 -0.06 0.00 0.03 0.00 0.00 46.19 43.92 3kiy s LEU 59 CO 0.35 -0.00 0.00 0.72 0.23 0.00 0.00 176.35 177.66 3kiy s PHE 60 N 1.41 1.83 0.50 0.29 -0.12 -1.01 0.22 117.98 121.10 3kiy s PHE 60 Ca 0.05 -0.87 -0.09 0.00 -0.05 0.00 0.00 56.93 55.97 3kiy s PHE 60 Cb -0.15 -1.11 -0.05 0.00 -0.63 0.00 0.00 43.02 41.09 3kiy s PHE 60 CO 0.03 0.08 0.87 0.00 -0.05 0.00 0.00 175.22 176.15 3kiy s ALA 61 N -3.25 3.27 -0.16 1.99 0.00 -0.40 -2.39 121.76 120.83 3kiy s ALA 61 Ca 0.32 -0.23 0.03 0.00 0.00 0.00 0.00 51.96 52.07 3kiy s ALA 61 Cb 0.06 -2.81 -0.02 0.00 0.00 0.00 0.00 23.12 20.35 3kiy s ALA 61 CO 0.12 -0.34 0.18 1.28 0.00 0.00 0.00 175.76 177.00 3kiy n LEU 62 N -2.06 0.28 -3.67 0.00 4.77 -0.76 -0.75 117.00 114.81 3kiy n LEU 62 Ca 0.03 -0.57 -0.14 0.00 -0.03 0.00 0.00 56.01 55.31 3kiy n LEU 62 Cb 0.54 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.57 3kiy n LEU 62 CO 0.52 0.06 0.16 0.68 -1.33 0.00 0.00 177.39 177.49 3kiy s VAL 63 N -1.11 0.05 -0.27 4.08 -7.23 -1.26 -4.69 120.40 109.97 3kiy s VAL 63 Ca 0.01 -0.40 -0.29 0.00 -1.81 0.00 0.00 61.98 59.50 3kiy s VAL 63 Cb 0.02 -0.87 -0.01 0.00 0.56 0.00 0.00 36.38 36.08 3kiy s VAL 63 CO 0.10 -0.22 1.39 -1.81 -0.31 0.00 0.00 175.10 174.25 3kiy s ASP 64 N -1.71 6.61 0.00 4.85 1.11 -1.26 -3.87 116.67 122.40 3kiy s ASP 64 Ca -0.08 1.37 0.00 0.00 0.18 0.00 0.00 52.55 54.01 3kiy s ASP 64 Cb -0.02 -2.54 0.00 0.00 1.07 0.00 0.00 42.92 41.43 3kiy s ASP 64 CO 0.01 -1.11 0.00 0.61 1.18 0.00 0.00 175.17 175.86 3kiy n GLY 65 N 4.36 0.84 3.86 0.21 0.00 -1.06 -4.05 105.19 109.34 3kiy n GLY 65 Ca 0.16 -0.82 -0.35 0.00 0.00 0.00 0.00 46.02 45.01 3kiy n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kiy s VAL 66 N -2.24 4.98 0.05 1.61 1.01 -1.14 0.37 120.40 125.04 3kiy s VAL 66 Ca 0.00 0.62 -0.15 0.00 0.00 0.00 0.00 61.98 62.45 3kiy s VAL 66 Cb 0.00 -3.68 -0.06 0.00 0.00 0.00 0.00 36.38 32.64 3kiy s VAL 66 CO 0.00 0.25 0.46 -0.69 0.00 0.00 0.00 175.10 175.12 3kiy s VAL 67 N -1.44 4.96 0.03 2.92 1.01 -1.01 -0.77 120.40 126.08 3kiy s VAL 67 Ca 0.36 0.84 0.01 0.00 0.00 0.00 0.00 61.98 63.19 3kiy s VAL 67 Cb -0.14 -3.74 -0.02 0.00 0.00 0.00 0.00 36.38 32.48 3kiy s VAL 67 CO 0.19 0.47 -0.05 -1.83 0.00 0.00 0.00 175.10 173.88 3kiy s GLU 68 N -1.36 0.38 -0.09 2.72 -1.05 -0.54 -3.08 118.70 115.68 3kiy s GLU 68 Ca 0.28 -0.62 -0.00 0.00 -0.15 0.00 0.00 54.97 54.48 3kiy s GLU 68 Cb -0.16 -0.07 -0.03 0.00 -0.44 0.00 0.00 34.13 33.43 3kiy s GLU 68 CO 0.16 -0.00 -0.06 -0.06 0.95 0.00 0.00 175.26 176.24 3kiy s PHE 69 N -1.31 2.96 -0.04 4.83 0.40 -1.26 -1.76 117.98 121.79 3kiy s PHE 69 Ca -0.12 -0.09 0.01 0.00 -0.60 0.00 0.00 56.93 56.13 3kiy s PHE 69 Cb -0.09 -1.78 0.02 0.00 0.51 0.00 0.00 43.02 41.68 3kiy s PHE 69 CO -0.00 0.22 -0.04 -1.14 0.70 0.00 0.00 175.22 174.96 3kiy s GLN 70 N -0.48 0.78 -0.36 0.44 0.74 0.22 -5.03 119.66 115.97 3kiy s GLN 70 Ca 0.07 -0.09 -0.06 0.00 0.05 0.00 0.00 55.36 55.32 3kiy s GLN 70 Cb -0.12 -0.80 0.06 0.00 1.10 0.00 0.00 33.01 33.24 3kiy s GLN 70 CO 0.02 -0.08 0.15 0.34 -0.55 0.00 0.00 175.29 175.16 3kiy s ASP 71 N 0.91 5.37 -1.00 6.67 -1.08 -1.26 0.06 116.67 126.34 3kiy s ASP 71 Ca -0.11 -1.32 -0.01 0.00 -0.52 0.00 0.00 52.55 50.59 3kiy s ASP 71 Cb -0.14 -1.89 0.31 0.00 -1.46 0.00 0.00 42.92 39.74 3kiy s ASP 71 CO 0.00 -0.39 1.92 0.54 0.52 0.00 0.00 175.17 177.75 3kiy n ARG 72 N 4.81 4.77 0.00 4.34 1.74 0.64 -5.00 116.66 127.96 3kiy n ARG 72 Ca -0.11 -4.32 0.00 0.00 -0.77 0.00 0.00 57.85 52.65 3kiy n ARG 72 Cb 0.44 -2.43 0.00 0.00 -1.02 0.00 0.00 32.46 29.45 3kiy n ARG 72 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kiy n GLY 73 N -0.06 0.60 0.08 -0.13 0.00 -1.25 0.60 105.19 105.03 3kiy n GLY 73 Ca 0.49 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.44 3kiy n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kiy n ARG 74 N 5.25 0.00 -0.03 1.61 5.12 -1.26 0.33 116.66 127.68 3kiy n ARG 74 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 3kiy n ARG 74 Cb 0.00 -0.96 -0.08 0.00 -1.16 0.00 0.00 32.46 30.26 3kiy n ARG 74 CO 0.00 0.00 0.00 -0.11 -1.93 0.00 0.00 177.63 175.59 3kiy n LEU 75 N -0.18 0.00 0.00 0.55 0.00 0.20 -5.13 117.00 112.44 3kiy n LEU 75 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.01 3kiy n LEU 75 Cb 0.00 0.12 0.00 0.00 0.00 0.00 0.00 43.42 43.54 3kiy n LEU 75 CO 0.00 0.12 0.00 0.61 0.00 0.00 0.00 177.39 178.12 3kiy n GLY 76 N 2.14 0.63 2.88 -3.96 0.00 0.15 -4.96 105.19 102.08 3kiy n GLY 76 Ca -0.09 -2.11 -0.30 0.00 0.00 0.00 0.00 46.02 43.52 3kiy n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kiy s ARG 77 N -0.98 1.33 0.06 1.61 0.52 -1.26 -0.26 118.95 119.97 3kiy s ARG 77 Ca 0.00 -0.88 0.01 0.00 -0.52 0.00 0.00 55.73 54.34 3kiy s ARG 77 Cb 0.00 -2.46 -0.04 0.00 0.52 0.00 0.00 34.95 32.97 3kiy s ARG 77 CO 0.00 -0.64 0.13 0.71 0.02 0.00 0.00 175.30 175.52 3kiy s TYR 78 N 1.51 3.33 -0.10 -0.53 1.51 0.11 -0.04 117.35 123.14 3kiy s TYR 78 Ca -0.03 0.17 0.00 0.00 -1.01 0.00 0.00 57.07 56.20 3kiy s TYR 78 Cb -0.18 -1.69 0.02 0.00 -0.11 0.00 0.00 41.96 40.00 3kiy s TYR 78 CO -0.08 0.55 -0.09 0.08 -1.11 0.00 0.00 175.55 174.91 3kiy s VAL 79 N -1.41 1.04 0.42 0.71 1.01 -0.76 -0.61 120.40 120.79 3kiy s VAL 79 Ca 0.31 -0.33 0.07 0.00 0.00 0.00 0.00 61.98 62.02 3kiy s VAL 79 Cb -0.12 -1.03 -0.05 0.00 0.00 0.00 0.00 36.38 35.17 3kiy s VAL 79 CO 0.23 0.36 0.16 -1.00 0.00 0.00 0.00 175.10 174.85 3kiy s HIS 80 N 1.43 2.55 -0.34 5.22 0.09 -0.72 -1.96 115.29 121.56 3kiy s HIS 80 Ca -0.00 -0.61 0.03 0.00 -0.00 0.00 0.00 55.06 54.47 3kiy s HIS 80 Cb -0.13 -1.93 0.10 0.00 -0.00 0.00 0.00 32.58 30.62 3kiy s HIS 80 CO -0.05 0.21 0.06 0.08 -0.00 0.00 0.00 174.74 175.04 3kiy s VAL 81 N -2.63 2.00 -0.90 -0.90 1.01 -0.15 -1.47 120.40 117.37 3kiy s VAL 81 Ca 0.39 -2.17 -0.21 0.00 0.00 0.00 0.00 61.98 59.99 3kiy s VAL 81 Cb 0.05 -2.49 0.09 0.00 0.00 0.00 0.00 36.38 34.03 3kiy s VAL 81 CO 0.21 -0.62 1.21 -0.60 0.00 0.00 0.00 175.10 175.31 3kiy s ARG 82 N 1.03 3.49 0.96 2.72 3.52 0.05 -4.65 118.95 126.07 3kiy s ARG 82 Ca 0.11 -1.30 -0.17 0.00 -0.13 0.00 0.00 55.73 54.24 3kiy s ARG 82 Cb -0.19 -4.89 -0.13 0.00 -1.56 0.00 0.00 34.95 28.18 3kiy s ARG 82 CO -0.11 -1.94 -0.61 -2.30 -0.81 0.00 0.00 175.30 169.53 3kiy n PRO 83 N 7.67 -0.03 -2.10 5.12 -0.02 -1.26 -2.89 135.00 141.49 3kiy n PRO 83 Ca 0.21 -0.00 -0.34 0.00 -2.02 0.00 0.00 63.50 61.35 3kiy n PRO 83 Cb 0.49 -1.11 -0.04 0.00 -0.02 0.00 0.00 33.50 32.82 3kiy n PRO 83 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kiy s LEU 84 N 6.64 3.24 0.00 2.45 1.02 -1.26 -4.75 118.68 126.02 3kiy s LEU 84 Ca 0.43 -0.21 0.04 0.00 0.02 0.00 0.00 54.13 54.41 3kiy s LEU 84 Cb -0.21 -2.55 0.21 0.00 0.02 0.00 0.00 46.19 43.67 3kiy s LEU 84 CO 0.80 -2.46 0.69 0.00 0.02 0.00 0.00 176.35 175.40