#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit s HIS 3 N 0.00 2.96 -0.18 0.00 3.76 -1.26 -5.11 115.29 115.46 3kit s HIS 3 Ca 0.00 -0.26 0.01 0.00 -0.15 0.00 0.00 55.06 54.65 3kit s HIS 3 Cb 0.00 -1.86 0.01 0.00 1.11 0.00 0.00 32.58 31.85 3kit s HIS 3 CO 0.00 0.05 -0.19 0.21 -0.85 0.00 0.00 174.74 173.96 3kit s LYS 4 N -0.01 3.04 0.63 1.40 2.20 -1.26 -5.12 119.74 120.61 3kit s LYS 4 Ca -0.00 -0.81 -0.16 0.00 -0.36 0.00 0.00 55.97 54.64 3kit s LYS 4 Cb -0.14 -2.59 -0.02 0.00 -1.51 0.00 0.00 37.83 33.57 3kit s LYS 4 CO 0.03 -0.17 1.09 0.15 -0.36 0.00 0.00 175.35 176.09 3kit s LYS 5 N 1.21 3.04 -0.40 4.03 -0.14 -1.26 -4.95 119.74 121.27 3kit s LYS 5 Ca 0.03 1.34 -0.28 0.00 -1.36 0.00 0.00 55.97 55.69 3kit s LYS 5 Cb -0.14 -1.99 -0.01 0.00 -1.68 0.00 0.00 37.83 34.02 3kit s LYS 5 CO -0.10 -1.05 1.68 0.20 -0.76 0.00 0.00 175.35 175.31 3kit s GLY 6 N -2.59 0.81 0.85 -3.33 0.00 -1.26 -4.99 107.32 96.80 3kit s GLY 6 Ca 0.66 -0.02 -0.13 0.00 0.00 0.00 0.00 44.72 45.23 3kit s GLY 6 CO 0.39 3.12 1.19 1.08 0.00 0.00 0.00 173.10 178.88 3kit s LEU 7 N 6.71 2.44 0.00 0.66 1.43 -1.26 -5.10 118.68 123.56 3kit s LEU 7 Ca 0.71 0.74 0.00 0.00 -1.03 0.00 0.00 54.13 54.56 3kit s LEU 7 Cb -0.18 -3.15 0.00 0.00 0.03 0.00 0.00 46.19 42.89 3kit s LEU 7 CO 0.31 -2.12 0.00 0.61 0.23 0.00 0.00 176.35 175.38 3kit n GLY 8 N -3.19 3.22 3.46 -3.19 0.00 -1.26 -5.16 105.19 99.07 3kit n GLY 8 Ca 0.09 -2.09 -0.24 0.00 0.00 0.00 0.00 46.02 43.78 3kit n GLY 8 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kit s SER 9 N -0.66 2.46 0.00 1.61 0.15 -1.26 -5.18 113.70 110.82 3kit s SER 9 Ca 0.00 -1.63 0.00 0.00 0.70 0.00 0.00 55.95 55.02 3kit s SER 9 Cb 0.00 0.44 0.00 0.00 -1.71 0.00 0.00 66.02 64.75 3kit s SER 9 CO 0.00 -0.91 0.00 0.41 1.20 0.00 0.00 173.24 173.94 3kit n THR 10 N -0.82 0.00 -2.03 6.45 -1.04 -1.26 -5.06 114.28 110.52 3kit n THR 10 Ca -0.04 0.00 -0.01 0.00 -2.04 0.00 0.00 64.05 61.97 3kit n THR 10 Cb 0.65 0.00 -0.01 0.00 -1.82 0.00 0.00 70.33 69.15 3kit n THR 10 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3kit n ARG 11 N 0.00 0.00 -0.03 -2.82 1.74 -1.26 -4.96 116.66 109.33 3kit n ARG 11 Ca 0.00 -0.49 0.02 0.00 -0.77 0.00 0.00 57.85 56.61 3kit n ARG 11 Cb 0.00 -0.02 0.03 0.00 -1.02 0.00 0.00 32.46 31.45 3kit n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 3kit n ASN 12 N 0.03 1.90 0.00 0.55 5.03 -1.26 -4.79 115.26 116.71 3kit n ASN 12 Ca -0.04 -1.67 0.00 0.00 0.87 0.00 0.00 54.58 53.74 3kit n ASN 12 Cb 0.61 -0.04 0.00 0.00 -1.02 0.00 0.00 39.78 39.33 3kit n ASN 12 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kit n GLY 13 N -0.04 0.00 3.97 7.41 0.00 -1.26 -4.76 105.19 110.51 3kit n GLY 13 Ca 0.03 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.84 3kit n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kit s ARG 14 N -1.83 2.95 0.00 1.61 0.52 -1.26 -5.10 118.95 115.84 3kit s ARG 14 Ca 0.00 -0.77 0.00 0.00 -0.52 0.00 0.00 55.73 54.44 3kit s ARG 14 Cb 0.00 -2.64 0.00 0.00 0.52 0.00 0.00 34.95 32.83 3kit s ARG 14 CO 0.00 -0.27 0.00 -3.47 0.02 0.00 0.00 175.30 171.58 3kit n ASP 15 N -1.98 0.00 -4.24 0.23 4.64 -1.26 -5.19 116.55 108.74 3kit n ASP 15 Ca 0.03 0.00 -0.24 0.00 -1.38 0.00 0.00 54.79 53.20 3kit n ASP 15 Cb 0.58 0.00 -0.13 0.00 -1.04 0.00 0.00 41.12 40.53 3kit n ASP 15 CO 0.00 0.00 0.00 -0.55 -0.82 0.00 0.00 177.20 175.83 3kit s SER 16 N 0.00 2.34 -0.63 1.67 0.15 -1.26 -5.07 113.70 110.90 3kit s SER 16 Ca 0.00 -0.58 -0.36 0.00 0.70 0.00 0.00 55.95 55.72 3kit s SER 16 Cb 0.00 -0.16 -0.17 0.00 -1.71 0.00 0.00 66.02 63.98 3kit s SER 16 CO 0.00 0.09 2.37 1.67 1.20 0.00 0.00 173.24 178.57 3kit n GLN 17 N 1.56 0.34 -1.59 5.44 -0.06 -1.26 -4.78 117.38 117.03 3kit n GLN 17 Ca -0.18 0.06 -0.58 0.00 -2.00 0.00 0.00 57.00 54.30 3kit n GLN 17 Cb 0.54 -1.90 -0.08 0.00 -4.06 0.00 0.00 30.24 24.73 3kit n GLN 17 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 3kit n ALA 18 N 9.83 -0.06 0.74 1.69 0.00 -1.26 -4.80 120.51 126.65 3kit n ALA 18 Ca 0.54 0.29 0.02 0.00 0.00 0.00 0.00 53.44 54.29 3kit n ALA 18 Cb 0.10 -2.21 0.10 0.00 0.00 0.00 0.00 19.45 17.43 3kit n ALA 18 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3kit n LYS 19 N 6.06 1.85 -2.06 0.00 4.81 -1.26 -4.97 118.16 122.59 3kit n LYS 19 Ca 0.35 -0.77 -0.16 0.00 -0.87 0.00 0.00 58.31 56.86 3kit n LYS 19 Cb 0.09 -1.56 0.02 0.00 0.02 0.00 0.00 35.03 33.60 3kit n LYS 19 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3kit n ARG 20 N 0.13 -0.78 -2.58 1.64 1.74 -1.26 -4.97 116.66 110.58 3kit n ARG 20 Ca 0.07 0.59 -0.15 0.00 -0.77 0.00 0.00 57.85 57.59 3kit n ARG 20 Cb 0.41 -0.83 0.05 0.00 -1.02 0.00 0.00 32.46 31.07 3kit n ARG 20 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kit n LEU 21 N -0.01 0.00 0.00 0.55 4.77 -1.26 -5.01 117.00 116.04 3kit n LEU 21 Ca -0.04 -1.98 0.00 0.00 -0.03 0.00 0.00 56.01 53.96 3kit n LEU 21 Cb 0.29 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 41.06 3kit n LEU 21 CO 0.23 -0.66 0.00 0.61 -1.33 0.00 0.00 177.39 176.23 3kit n GLY 22 N -0.56 0.62 3.67 -0.72 0.00 0.43 -4.94 105.19 103.69 3kit n GLY 22 Ca 0.13 -2.24 -0.41 0.00 0.00 0.00 0.00 46.02 43.49 3kit n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kit s VAL 23 N -0.68 4.93 -0.72 1.61 1.01 -1.26 0.66 120.40 125.95 3kit s VAL 23 Ca 0.00 1.49 0.23 0.00 0.00 0.00 0.00 61.98 63.69 3kit s VAL 23 Cb 0.00 -4.07 -0.13 0.00 0.00 0.00 0.00 36.38 32.18 3kit s VAL 23 CO 0.00 0.06 1.03 0.29 0.00 0.00 0.00 175.10 176.48 3kit n LYS 24 N 5.11 0.21 -3.94 2.72 4.76 0.60 -4.95 118.16 122.66 3kit n LYS 24 Ca 0.02 -0.01 -0.09 0.00 -2.87 0.00 0.00 58.31 55.36 3kit n LYS 24 Cb 0.49 -1.56 -0.10 0.00 -1.84 0.00 0.00 35.03 32.02 3kit n LYS 24 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 3kit s ARG 25 N -3.14 0.49 0.00 1.97 1.81 -0.94 -4.98 118.95 114.14 3kit s ARG 25 Ca 0.05 -0.67 0.00 0.00 -1.72 0.00 0.00 55.73 53.39 3kit s ARG 25 Cb 0.15 0.19 0.00 0.00 -0.45 0.00 0.00 34.95 34.84 3kit s ARG 25 CO 0.81 -0.11 0.00 0.66 -0.68 0.00 0.00 175.30 175.98 3kit n TYR 26 N 1.11 0.00 -3.07 -0.53 4.02 -1.26 -4.92 117.16 112.51 3kit n TYR 26 Ca -0.21 0.00 -0.32 0.00 -0.01 0.00 0.00 57.90 57.36 3kit n TYR 26 Cb 0.57 0.00 -0.06 0.00 -0.02 0.00 0.00 39.34 39.83 3kit n TYR 26 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 3kit s GLU 27 N -1.61 4.04 0.00 -0.72 8.01 -1.26 -3.46 118.70 123.70 3kit s GLU 27 Ca 0.00 0.75 0.00 0.00 0.01 0.00 0.00 54.97 55.73 3kit s GLU 27 Cb 0.00 -2.38 0.00 0.00 -4.31 0.00 0.00 34.13 27.44 3kit s GLU 27 CO 0.00 0.12 0.00 0.41 0.01 0.00 0.00 175.26 175.80 3kit n GLY 28 N -0.44 0.56 3.34 -1.39 0.00 -1.05 -4.93 105.19 101.28 3kit n GLY 28 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 3kit n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kit s GLN 29 N -0.11 3.28 0.12 1.61 -0.21 -1.22 -4.95 119.66 118.19 3kit s GLN 29 Ca 0.00 -0.71 -0.31 0.00 0.02 0.00 0.00 55.36 54.36 3kit s GLN 29 Cb 0.00 -3.21 -0.08 0.00 1.00 0.00 0.00 33.01 30.72 3kit s GLN 29 CO 0.00 -0.30 1.46 0.14 -2.12 0.00 0.00 175.29 174.47 3kit s VAL 30 N 1.50 3.10 0.32 1.09 -7.23 -1.26 -3.04 120.40 114.88 3kit s VAL 30 Ca 0.04 0.77 0.05 0.00 -1.81 0.00 0.00 61.98 61.02 3kit s VAL 30 Cb -0.16 -3.49 -0.06 0.00 0.56 0.00 0.00 36.38 33.23 3kit s VAL 30 CO 0.00 0.05 0.03 0.68 -0.31 0.00 0.00 175.10 175.56 3kit s VAL 31 N 1.28 1.34 0.22 1.32 -7.23 0.53 -4.99 120.40 112.87 3kit s VAL 31 Ca 0.67 -2.02 0.11 0.00 -1.81 0.00 0.00 61.98 58.93 3kit s VAL 31 Cb -0.39 -2.75 -0.05 0.00 0.56 0.00 0.00 36.38 33.76 3kit s VAL 31 CO 0.30 -0.06 -0.22 -0.13 -0.31 0.00 0.00 175.10 174.69 3kit s ARG 32 N -3.85 1.55 -0.01 4.82 0.52 -1.26 -1.89 118.95 118.83 3kit s ARG 32 Ca 0.35 -1.61 -0.32 0.00 -0.52 0.00 0.00 55.73 53.63 3kit s ARG 32 Cb 0.08 -1.75 -0.10 0.00 0.52 0.00 0.00 34.95 33.70 3kit s ARG 32 CO 0.15 0.36 1.93 0.00 0.02 0.00 0.00 175.30 177.75 3kit n ALA 33 N -0.07 1.32 0.00 2.13 0.00 -1.25 -1.80 120.51 120.84 3kit n ALA 33 Ca -0.10 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.59 3kit n ALA 33 Cb 0.58 -2.60 0.00 0.00 0.00 0.00 0.00 19.45 17.43 3kit n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kit n GLY 34 N 4.47 3.58 3.67 0.00 0.00 -0.29 -4.92 105.19 111.69 3kit n GLY 34 Ca 0.21 -0.99 -0.61 0.00 0.00 0.00 0.00 46.02 44.63 3kit n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3kit n ASN 35 N 0.00 1.41 -4.72 1.61 4.13 -0.74 -4.52 115.26 112.43 3kit n ASN 35 Ca 0.00 1.14 -0.42 0.00 1.68 0.00 0.00 54.58 56.98 3kit n ASN 35 Cb 0.00 -1.01 -0.04 0.00 -1.54 0.00 0.00 39.78 37.19 3kit n ASN 35 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 3kit s ILE 36 N 2.24 4.39 -0.11 2.41 -4.36 -1.26 -1.17 121.20 123.34 3kit s ILE 36 Ca 0.97 1.85 0.06 0.00 -0.26 0.00 0.00 60.65 63.27 3kit s ILE 36 Cb -1.25 -4.19 -0.24 0.00 1.25 0.00 0.00 42.46 38.04 3kit s ILE 36 CO 0.67 0.22 0.38 0.18 0.24 0.00 0.00 174.94 176.64 3kit n LEU 37 N 3.26 1.60 -3.77 0.37 4.77 0.46 -4.54 117.00 119.15 3kit n LEU 37 Ca 0.05 0.23 -0.13 0.00 -0.03 0.00 0.00 56.01 56.13 3kit n LEU 37 Cb 0.49 -0.35 -0.10 0.00 -2.33 0.00 0.00 43.42 41.12 3kit n LEU 37 CO 0.53 0.63 -0.01 -0.69 -1.33 0.00 0.00 177.39 176.51 3kit s VAL 38 N -2.56 0.02 -0.19 4.08 1.01 -0.20 -0.29 120.40 122.26 3kit s VAL 38 Ca -0.15 -0.13 -0.01 0.00 0.00 0.00 0.00 61.98 61.70 3kit s VAL 38 Cb 0.07 -0.48 0.01 0.00 0.00 0.00 0.00 36.38 35.98 3kit s VAL 38 CO 0.78 -0.07 -0.15 -0.13 0.00 0.00 0.00 175.10 175.53 3kit s ARG 39 N -0.22 3.13 0.13 2.72 1.81 0.21 -1.28 118.95 125.44 3kit s ARG 39 Ca -0.04 -0.76 -0.12 0.00 -1.72 0.00 0.00 55.73 53.09 3kit s ARG 39 Cb -0.03 -2.71 0.01 0.00 -0.45 0.00 0.00 34.95 31.77 3kit s ARG 39 CO 0.01 -0.18 0.32 1.14 -0.68 0.00 0.00 175.30 175.91 3kit s GLN 40 N 1.30 1.05 0.00 3.54 -2.07 -1.26 0.16 119.66 122.38 3kit s GLN 40 Ca 0.04 -0.92 0.00 0.00 -1.82 0.00 0.00 55.36 52.66 3kit s GLN 40 Cb -0.14 0.41 0.00 0.00 -1.09 0.00 0.00 33.01 32.20 3kit s GLN 40 CO -0.09 -0.39 0.00 0.54 -1.32 0.00 0.00 175.29 174.04 3kit n ARG 41 N -0.18 0.00 0.00 9.60 3.00 -1.26 -4.73 116.66 123.09 3kit n ARG 41 Ca -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.71 3kit n ARG 41 Cb 0.63 -0.48 0.00 0.00 0.00 0.00 0.00 32.46 32.61 3kit n ARG 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3kit n GLY 42 N 2.49 -0.99 2.40 -0.13 0.00 -1.26 -4.71 105.19 102.99 3kit n GLY 42 Ca 0.00 -0.18 -0.19 0.00 0.00 0.00 0.00 46.02 45.65 3kit n GLY 42 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3kit n THR 43 N 0.00 2.06 -0.32 2.61 5.66 -1.26 -4.72 114.28 118.31 3kit n THR 43 Ca 0.00 -4.10 0.06 0.00 -3.05 0.00 0.00 64.05 56.97 3kit n THR 43 Cb 0.00 -0.55 0.15 0.00 -1.55 0.00 0.00 70.33 68.39 3kit n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 3kit h ARG 44 N 2.50 0.01 -6.64 1.09 3.08 -1.94 -3.38 114.38 109.10 3kit h ARG 44 Ca 0.20 -0.00 -0.68 0.00 0.07 0.00 0.00 59.98 59.56 3kit h ARG 44 Cb 1.23 -0.00 -0.22 0.00 0.08 0.00 0.00 29.97 31.07 3kit h ARG 44 CO 0.66 0.01 -0.82 -0.06 -1.07 0.00 0.00 179.97 178.70 3kit s PHE 45 N -6.20 2.52 0.02 3.04 0.40 -1.26 -4.56 117.98 111.94 3kit s PHE 45 Ca -0.14 -0.28 0.03 0.00 -0.60 0.00 0.00 56.93 55.93 3kit s PHE 45 Cb 0.26 -1.42 -0.04 0.00 0.51 0.00 0.00 43.02 42.33 3kit s PHE 45 CO 0.77 0.27 -0.02 0.15 0.70 0.00 0.00 175.22 177.10 3kit s LYS 46 N -1.61 2.66 -0.01 0.44 1.02 0.37 -5.00 119.74 117.61 3kit s LYS 46 Ca 0.15 -0.70 -0.34 0.00 0.02 0.00 0.00 55.97 55.10 3kit s LYS 46 Cb -0.10 -2.59 -0.13 0.00 -0.52 0.00 0.00 37.83 34.49 3kit s LYS 46 CO 0.06 0.60 1.77 -2.30 -0.92 0.00 0.00 175.35 174.56 3kit n PRO 47 N 1.23 2.14 0.00 -1.68 -0.02 -1.26 -1.56 135.00 133.85 3kit n PRO 47 Ca -0.14 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.12 3kit n PRO 47 Cb 0.52 -2.60 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 3kit n PRO 47 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kit n GLY 48 N 4.05 1.90 3.69 -1.23 0.00 0.51 -4.76 105.19 109.36 3kit n GLY 48 Ca 0.21 -1.90 -0.42 0.00 0.00 0.00 0.00 46.02 43.91 3kit n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 49 N 3.98 4.36 -1.51 1.61 1.02 -1.26 -2.82 119.74 125.11 3kit s LYS 49 Ca 0.00 1.73 0.00 0.00 0.02 0.00 0.00 55.97 57.72 3kit s LYS 49 Cb 0.00 -3.52 0.00 0.00 -0.52 0.00 0.00 37.83 33.79 3kit s LYS 49 CO 0.00 -0.43 0.00 0.09 -0.92 0.00 0.00 175.35 174.09 3kit n ASN 50 N 5.00 -4.78 -3.97 2.83 3.02 -1.26 -0.91 115.26 115.18 3kit n ASN 50 Ca 0.11 0.21 -0.30 0.00 -0.03 0.00 0.00 54.58 54.57 3kit n ASN 50 Cb 0.46 -3.77 -0.16 0.00 -0.61 0.00 0.00 39.78 35.70 3kit n ASN 50 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kit s VAL 51 N -2.67 1.49 0.53 2.41 1.01 -1.13 -1.00 120.40 121.06 3kit s VAL 51 Ca 0.00 -0.84 0.05 0.00 0.00 0.00 0.00 61.98 61.19 3kit s VAL 51 Cb 0.00 -1.56 0.05 0.00 0.00 0.00 0.00 36.38 34.87 3kit s VAL 51 CO 0.00 0.22 0.74 -0.83 0.00 0.00 0.00 175.10 175.23 3kit s GLY 52 N 1.47 1.84 -0.15 4.51 0.00 -0.82 -3.88 107.32 110.30 3kit s GLY 52 Ca 0.00 -1.64 -0.04 0.00 0.00 0.00 0.00 44.72 43.05 3kit s GLY 52 CO -0.09 -1.32 0.18 -0.29 0.00 0.00 0.00 173.10 171.59 3kit s MET 53 N -4.66 0.11 0.92 2.90 1.75 -1.26 -2.04 119.30 117.02 3kit s MET 53 Ca 0.59 0.32 -0.15 0.00 -1.25 0.00 0.00 55.69 55.19 3kit s MET 53 Cb -0.09 -0.91 0.17 0.00 2.84 0.00 0.00 34.83 36.84 3kit s MET 53 CO 0.38 -0.51 1.28 0.20 -0.65 0.00 0.00 175.02 175.72 3kit s GLY 54 N 2.29 1.73 0.13 2.11 0.00 -0.45 -4.84 107.32 108.29 3kit s GLY 54 Ca 0.04 -1.05 0.01 0.00 0.00 0.00 0.00 44.72 43.72 3kit s GLY 54 CO -0.09 -0.36 0.64 0.54 0.00 0.00 0.00 173.10 173.83 3kit n ARG 55 N -3.65 -0.03 -1.24 2.90 1.74 -1.26 -0.16 116.66 114.96 3kit n ARG 55 Ca 0.13 0.61 -0.25 0.00 -0.77 0.00 0.00 57.85 57.57 3kit n ARG 55 Cb 0.60 -0.96 0.15 0.00 -1.02 0.00 0.00 32.46 31.22 3kit n ARG 55 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3kit n ASP 56 N -4.42 4.78 -1.19 0.55 3.85 -1.26 -4.89 116.55 113.97 3kit n ASP 56 Ca 0.09 -3.69 -0.14 0.00 -0.71 0.00 0.00 54.79 50.34 3kit n ASP 56 Cb 0.30 -0.84 -0.05 0.00 -1.35 0.00 0.00 41.12 39.19 3kit n ASP 56 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 3kit n PHE 57 N -1.06 -0.16 -2.81 2.11 3.72 0.78 -4.70 117.46 115.34 3kit n PHE 57 Ca 0.57 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.56 3kit n PHE 57 Cb 1.28 -2.59 -0.03 0.00 -0.94 0.00 0.00 39.48 37.19 3kit n PHE 57 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 3kit s THR 58 N -2.56 4.89 -0.18 4.37 2.01 -1.22 -4.43 115.64 118.53 3kit s THR 58 Ca 0.00 1.86 -0.13 0.00 0.31 0.00 0.00 61.69 63.73 3kit s THR 58 Cb 0.00 -4.23 -0.05 0.00 0.01 0.00 0.00 72.50 68.23 3kit s THR 58 CO 0.00 0.13 0.27 -0.76 -0.69 0.00 0.00 174.62 173.57 3kit s LEU 59 N 1.34 4.21 0.03 4.42 1.43 -0.41 -1.34 118.68 128.36 3kit s LEU 59 Ca 0.46 0.42 -0.03 0.00 -1.03 0.00 0.00 54.13 53.95 3kit s LEU 59 Cb -0.19 -2.32 -0.02 0.00 0.03 0.00 0.00 46.19 43.69 3kit s LEU 59 CO 0.21 0.08 0.03 0.72 0.23 0.00 0.00 176.35 177.62 3kit s PHE 60 N 0.66 0.28 0.42 0.29 -0.12 -0.86 0.17 117.98 118.82 3kit s PHE 60 Ca 0.15 -0.62 -0.26 0.00 -0.05 0.00 0.00 56.93 56.15 3kit s PHE 60 Cb -0.13 -0.21 -0.09 0.00 -0.63 0.00 0.00 43.02 41.97 3kit s PHE 60 CO 0.04 -0.31 1.32 0.00 -0.05 0.00 0.00 175.22 176.22 3kit s ALA 61 N -2.46 3.25 -0.27 1.99 0.00 -0.31 -1.95 121.76 122.01 3kit s ALA 61 Ca -0.06 1.27 0.13 0.00 0.00 0.00 0.00 51.96 53.30 3kit s ALA 61 Cb -0.02 -3.50 -0.18 0.00 0.00 0.00 0.00 23.12 19.41 3kit s ALA 61 CO -0.04 -0.89 0.40 1.28 0.00 0.00 0.00 175.76 176.51 3kit n LEU 62 N 0.05 0.26 -3.69 0.00 4.77 -0.17 -1.14 117.00 117.08 3kit n LEU 62 Ca 0.04 -0.21 -0.12 0.00 -0.03 0.00 0.00 56.01 55.69 3kit n LEU 62 Cb 0.43 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.46 3kit n LEU 62 CO 0.56 0.06 0.12 0.68 -1.33 0.00 0.00 177.39 177.48 3kit s VAL 63 N -2.63 0.06 0.80 4.08 -7.23 -1.26 -4.77 120.40 109.46 3kit s VAL 63 Ca -0.01 -0.53 -0.12 0.00 -1.81 0.00 0.00 61.98 59.51 3kit s VAL 63 Cb 0.09 -0.97 0.08 0.00 0.56 0.00 0.00 36.38 36.14 3kit s VAL 63 CO 0.54 -0.29 1.15 -1.81 -0.31 0.00 0.00 175.10 174.38 3kit s ASP 64 N -2.10 3.86 0.00 4.85 1.11 -1.26 -3.96 116.67 119.17 3kit s ASP 64 Ca -0.04 2.15 0.00 0.00 0.18 0.00 0.00 52.55 54.84 3kit s ASP 64 Cb -0.00 -2.56 0.00 0.00 1.07 0.00 0.00 42.92 41.42 3kit s ASP 64 CO -0.04 -2.48 0.00 0.61 1.18 0.00 0.00 175.17 174.45 3kit n GLY 65 N -0.10 0.16 3.81 0.21 0.00 -0.80 -4.47 105.19 104.00 3kit n GLY 65 Ca 0.12 -1.57 -0.25 0.00 0.00 0.00 0.00 46.02 44.32 3kit n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kit s VAL 66 N -2.77 4.47 0.03 1.61 1.01 -0.54 -0.35 120.40 123.86 3kit s VAL 66 Ca 0.00 -1.20 -0.04 0.00 0.00 0.00 0.00 61.98 60.73 3kit s VAL 66 Cb 0.00 -3.33 -0.05 0.00 0.00 0.00 0.00 36.38 33.00 3kit s VAL 66 CO 0.00 -0.20 0.26 -0.69 0.00 0.00 0.00 175.10 174.46 3kit s VAL 67 N -1.90 5.33 -0.06 2.92 1.01 -1.17 -0.04 120.40 126.49 3kit s VAL 67 Ca 0.32 -0.00 -0.07 0.00 0.00 0.00 0.00 61.98 62.22 3kit s VAL 67 Cb -0.09 -3.58 0.02 0.00 0.00 0.00 0.00 36.38 32.73 3kit s VAL 67 CO 0.24 0.28 0.19 -1.83 0.00 0.00 0.00 175.10 173.98 3kit s GLU 68 N -2.03 0.29 -0.08 2.72 -1.05 -0.02 -2.51 118.70 116.02 3kit s GLU 68 Ca 0.30 0.13 -0.02 0.00 -0.15 0.00 0.00 54.97 55.24 3kit s GLU 68 Cb -0.13 0.14 -0.03 0.00 -0.44 0.00 0.00 34.13 33.66 3kit s GLU 68 CO 0.19 -0.05 -0.00 -0.06 0.95 0.00 0.00 175.26 176.29 3kit s PHE 69 N -0.23 3.14 -0.04 4.83 0.40 -1.26 -1.09 117.98 123.74 3kit s PHE 69 Ca -0.03 0.18 -0.01 0.00 -0.60 0.00 0.00 56.93 56.47 3kit s PHE 69 Cb -0.03 -1.78 0.03 0.00 0.51 0.00 0.00 43.02 41.75 3kit s PHE 69 CO 0.01 0.46 0.04 -1.14 0.70 0.00 0.00 175.22 175.28 3kit s GLN 70 N -0.88 0.05 -0.44 0.44 0.74 0.42 -4.99 119.66 114.99 3kit s GLN 70 Ca 0.13 0.27 -0.17 0.00 0.05 0.00 0.00 55.36 55.64 3kit s GLN 70 Cb -0.11 -0.48 0.04 0.00 1.10 0.00 0.00 33.01 33.55 3kit s GLN 70 CO 0.02 -0.26 0.45 0.34 -0.55 0.00 0.00 175.29 175.29 3kit s ASP 71 N 1.72 6.18 -0.92 6.67 -1.08 -1.26 -0.19 116.67 127.80 3kit s ASP 71 Ca -0.00 -0.86 -0.00 0.00 -0.52 0.00 0.00 52.55 51.17 3kit s ASP 71 Cb -0.12 -2.22 0.33 0.00 -1.46 0.00 0.00 42.92 39.44 3kit s ASP 71 CO -0.03 -0.63 1.70 0.54 0.52 0.00 0.00 175.17 177.27 3kit n ARG 72 N 5.59 4.70 0.00 4.34 1.74 0.09 -5.02 116.66 128.09 3kit n ARG 72 Ca -0.08 -4.54 0.00 0.00 -0.77 0.00 0.00 57.85 52.46 3kit n ARG 72 Cb 0.46 -2.40 0.00 0.00 -1.02 0.00 0.00 32.46 29.50 3kit n ARG 72 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kit n GLY 73 N -0.17 1.51 0.75 -0.13 0.00 -1.26 0.91 105.19 106.80 3kit n GLY 73 Ca 0.45 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.45 3kit n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit n ARG 74 N 9.21 0.32 -0.00 1.61 5.12 -1.26 -1.34 116.66 130.32 3kit n ARG 74 Ca 0.00 0.00 0.02 0.00 -1.93 0.00 0.00 57.85 55.94 3kit n ARG 74 Cb 0.00 -1.25 -0.04 0.00 -1.16 0.00 0.00 32.46 30.01 3kit n ARG 74 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 3kit n LEU 75 N 0.59 0.08 0.00 0.55 4.77 0.26 -5.13 117.00 118.12 3kit n LEU 75 Ca 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 56.01 55.80 3kit n LEU 75 Cb 0.12 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 3kit n LEU 75 CO 0.00 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 176.69 3kit n GLY 76 N 1.82 -0.28 3.12 -0.72 0.00 -0.45 -4.92 105.19 103.75 3kit n GLY 76 Ca -0.00 -2.25 -0.30 0.00 0.00 0.00 0.00 46.02 43.48 3kit n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kit s ARG 77 N -0.02 2.52 0.12 1.61 0.52 -1.26 -0.73 118.95 121.71 3kit s ARG 77 Ca 0.00 -0.69 0.09 0.00 -0.52 0.00 0.00 55.73 54.61 3kit s ARG 77 Cb 0.00 -2.02 -0.04 0.00 0.52 0.00 0.00 34.95 33.41 3kit s ARG 77 CO 0.00 0.04 -0.17 0.71 0.02 0.00 0.00 175.30 175.90 3kit s TYR 78 N 0.68 2.56 -0.12 -0.53 1.51 0.73 0.14 117.35 122.33 3kit s TYR 78 Ca -0.12 -0.25 -0.00 0.00 -1.01 0.00 0.00 57.07 55.69 3kit s TYR 78 Cb -0.16 -1.35 0.02 0.00 -0.11 0.00 0.00 41.96 40.37 3kit s TYR 78 CO 0.03 0.40 -0.09 0.08 -1.11 0.00 0.00 175.55 174.86 3kit s VAL 79 N -1.20 1.10 0.31 0.71 1.01 -0.60 -0.43 120.40 121.30 3kit s VAL 79 Ca 0.19 -0.34 0.11 0.00 0.00 0.00 0.00 61.98 61.93 3kit s VAL 79 Cb -0.10 -1.10 -0.06 0.00 0.00 0.00 0.00 36.38 35.12 3kit s VAL 79 CO 0.11 0.38 -0.14 -1.00 0.00 0.00 0.00 175.10 174.44 3kit s HIS 80 N 1.62 2.36 -0.36 5.22 0.09 -0.25 -0.36 115.29 123.61 3kit s HIS 80 Ca 0.04 -0.41 -0.03 0.00 -0.00 0.00 0.00 55.06 54.67 3kit s HIS 80 Cb -0.13 -1.19 0.08 0.00 -0.00 0.00 0.00 32.58 31.35 3kit s HIS 80 CO -0.08 0.65 0.12 0.08 -0.00 0.00 0.00 174.74 175.51 3kit s VAL 81 N -2.55 3.19 -0.60 -0.90 1.01 -0.09 -0.84 120.40 119.63 3kit s VAL 81 Ca 0.31 -1.76 -0.26 0.00 0.00 0.00 0.00 61.98 60.27 3kit s VAL 81 Cb -0.02 -3.04 0.04 0.00 0.00 0.00 0.00 36.38 33.36 3kit s VAL 81 CO 0.16 -0.45 1.11 -0.60 0.00 0.00 0.00 175.10 175.33 3kit s ARG 82 N 1.19 3.39 0.99 2.72 3.52 0.94 -4.66 118.95 127.04 3kit s ARG 82 Ca 0.03 -0.04 -0.15 0.00 -0.13 0.00 0.00 55.73 55.44 3kit s ARG 82 Cb -0.21 -4.06 -0.01 0.00 -1.56 0.00 0.00 34.95 29.11 3kit s ARG 82 CO -0.03 -1.70 -0.02 -2.30 -0.81 0.00 0.00 175.30 170.45 3kit n PRO 83 N 8.24 -0.41 -2.79 5.12 -0.02 -1.26 -1.47 135.00 142.40 3kit n PRO 83 Ca 0.05 -0.09 -0.42 0.00 -2.02 0.00 0.00 63.50 61.01 3kit n PRO 83 Cb 0.48 -1.60 -0.03 0.00 -0.02 0.00 0.00 33.50 32.33 3kit n PRO 83 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kit s LEU 84 N 1.33 4.04 0.00 2.45 1.02 -1.26 -4.70 118.68 121.56 3kit s LEU 84 Ca 0.52 0.97 0.32 0.00 0.02 0.00 0.00 54.13 55.96 3kit s LEU 84 Cb -0.17 -3.32 1.88 0.00 0.02 0.00 0.00 46.19 44.60 3kit s LEU 84 CO 0.71 -0.69 2.21 0.00 0.02 0.00 0.00 176.35 178.60