#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit n VAL 3 N 0.00 0.00 0.06 5.15 0.31 -1.26 -4.56 118.33 118.03 3kit n VAL 3 Ca 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 64.34 64.34 3kit n VAL 3 Cb 0.00 -0.07 -0.06 0.00 -0.91 0.00 0.00 33.84 32.80 3kit n VAL 3 CO 0.00 0.00 0.00 0.07 -1.32 0.00 0.00 176.83 175.58 3kit h LYS 4 N 0.33 0.00 -4.34 5.55 2.10 -2.06 -3.48 116.57 114.68 3kit h LYS 4 Ca 0.00 0.00 -0.44 0.00 -2.00 0.00 0.00 60.65 58.21 3kit h LYS 4 Cb 0.00 0.00 0.13 0.00 -0.90 0.00 0.00 32.23 31.46 3kit h LYS 4 CO 0.00 0.31 -0.80 -1.33 -2.00 0.00 0.00 179.45 175.63 3kit n MET 5 N -2.94 0.00 -3.79 0.07 2.81 -1.26 -5.01 117.12 107.00 3kit n MET 5 Ca -0.07 0.00 -0.04 0.00 -1.81 0.00 0.00 57.70 55.78 3kit n MET 5 Cb 0.80 -0.72 -0.01 0.00 -0.71 0.00 0.00 33.22 32.58 3kit n MET 5 CO 0.00 0.00 0.00 -3.38 1.51 0.00 0.00 175.97 174.10 3kit s HIS 6 N -1.40 -0.13 0.07 2.03 -3.43 -1.26 -5.05 115.29 106.12 3kit s HIS 6 Ca 0.42 -0.23 0.04 0.00 -0.80 0.00 0.00 55.06 54.49 3kit s HIS 6 Cb -0.38 0.67 0.27 0.00 -1.43 0.00 0.00 32.58 31.71 3kit s HIS 6 CO 0.47 -0.96 0.32 0.28 -2.00 0.00 0.00 174.74 172.85 3kit n VAL 7 N -0.48 -0.08 -4.32 -5.38 0.31 -1.26 -4.83 118.33 102.29 3kit n VAL 7 Ca -0.05 0.41 -0.17 0.00 -0.01 0.00 0.00 64.34 64.51 3kit n VAL 7 Cb 0.60 -0.66 -0.05 0.00 -0.91 0.00 0.00 33.84 32.82 3kit n VAL 7 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kit n LYS 8 N -3.44 0.63 0.00 5.55 4.01 -1.26 -4.87 118.16 118.78 3kit n LYS 8 Ca 0.08 -2.36 0.00 0.00 -0.51 0.00 0.00 58.31 55.52 3kit n LYS 8 Cb 0.26 1.37 0.00 0.00 -0.51 0.00 0.00 35.03 36.15 3kit n LYS 8 CO 0.00 0.00 0.00 0.36 -1.11 0.00 0.00 177.40 176.65 3kit n LYS 9 N -0.60 0.00 -0.78 1.97 2.85 -1.26 -5.01 118.16 115.33 3kit n LYS 9 Ca -0.03 0.00 -0.13 0.00 -1.05 0.00 0.00 58.31 57.10 3kit n LYS 9 Cb 0.42 0.00 0.04 0.00 -0.65 0.00 0.00 35.03 34.84 3kit n LYS 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3kit n GLY 10 N 0.00 3.72 0.00 2.58 0.00 -1.26 -3.52 105.19 106.71 3kit n GLY 10 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 3kit n GLY 10 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3kit n ASP 11 N 0.40 1.80 -4.69 1.61 5.68 -1.26 -4.28 116.55 115.81 3kit n ASP 11 Ca 0.25 -0.61 -0.41 0.00 -0.50 0.00 0.00 54.79 53.53 3kit n ASP 11 Cb 0.64 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 40.57 3kit n ASP 11 CO 0.00 0.00 0.00 -0.89 -1.33 0.00 0.00 177.20 174.98 3kit s THR 12 N -0.06 4.95 0.29 2.12 2.01 -1.26 -2.98 115.64 120.72 3kit s THR 12 Ca 0.00 1.53 0.02 0.00 0.31 0.00 0.00 61.69 63.56 3kit s THR 12 Cb 0.00 -4.09 -0.05 0.00 0.01 0.00 0.00 72.50 68.37 3kit s THR 12 CO 0.00 0.12 0.11 0.54 -0.69 0.00 0.00 174.62 174.70 3kit s VAL 13 N 1.61 0.61 -0.06 3.82 0.11 -0.30 -2.69 120.40 123.49 3kit s VAL 13 Ca 0.38 -2.00 0.04 0.00 -2.93 0.00 0.00 61.98 57.46 3kit s VAL 13 Cb -0.17 -2.61 0.00 0.00 -1.53 0.00 0.00 36.38 32.07 3kit s VAL 13 CO 0.15 0.00 -0.18 -0.22 -3.33 0.00 0.00 175.10 171.51 3kit s LEU 14 N -3.38 1.91 0.23 2.54 2.96 0.25 -0.35 118.68 122.84 3kit s LEU 14 Ca 0.36 -0.41 -0.29 0.00 -0.22 0.00 0.00 54.13 53.58 3kit s LEU 14 Cb 0.07 -1.08 -0.09 0.00 0.50 0.00 0.00 46.19 45.59 3kit s LEU 14 CO 0.15 0.14 0.91 -0.69 -1.32 0.00 0.00 176.35 175.54 3kit s VAL 15 N 0.23 4.14 -0.01 1.68 1.01 -1.26 -0.03 120.40 126.15 3kit s VAL 15 Ca -0.10 1.99 0.02 0.00 0.00 0.00 0.00 61.98 63.90 3kit s VAL 15 Cb -0.14 -4.27 0.03 0.00 0.00 0.00 0.00 36.38 32.00 3kit s VAL 15 CO 0.04 0.47 0.78 0.00 0.00 0.00 0.00 175.10 176.39 3kit n ALA 16 N 1.42 1.55 0.00 5.51 0.00 -0.58 0.27 120.51 128.69 3kit n ALA 16 Ca -0.02 -0.92 0.00 0.00 0.00 0.00 0.00 53.44 52.50 3kit n ALA 16 Cb 0.48 -0.13 0.00 0.00 0.00 0.00 0.00 19.45 19.79 3kit n ALA 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kit n SER 17 N -0.26 0.00 -3.43 0.00 3.41 -1.26 -4.80 113.62 107.28 3kit n SER 17 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.63 3kit n SER 17 Cb 0.49 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 3kit n SER 17 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kit n GLY 18 N -0.03 -2.58 0.22 5.00 0.00 -1.26 -4.60 105.19 101.94 3kit n GLY 18 Ca 0.00 -0.88 0.14 0.00 0.00 0.00 0.00 46.02 45.28 3kit n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kit h LYS 19 N 0.00 0.00 -1.21 1.61 1.57 -2.02 -2.82 116.57 113.70 3kit h LYS 19 Ca 0.00 0.00 -0.45 0.00 -1.87 0.00 0.00 60.65 58.33 3kit h LYS 19 Cb 0.00 0.00 -0.21 0.00 0.08 0.00 0.00 32.23 32.10 3kit h LYS 19 CO 0.00 0.00 0.58 0.66 -0.57 0.00 0.00 179.45 180.12 3kit n TYR 20 N -2.94 2.26 -1.65 -1.35 4.02 -1.26 -4.96 117.16 111.28 3kit n TYR 20 Ca 0.03 -2.17 -0.47 0.00 -0.01 0.00 0.00 57.90 55.28 3kit n TYR 20 Cb 0.42 -1.06 -0.05 0.00 -0.02 0.00 0.00 39.34 38.64 3kit n TYR 20 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 176.86 177.02 3kit n LYS 21 N -0.34 2.13 -1.91 -0.72 0.00 -1.07 -3.94 118.16 112.32 3kit n LYS 21 Ca 0.44 0.75 -0.02 0.00 0.00 0.00 0.00 58.31 59.49 3kit n LYS 21 Cb 0.81 -2.72 -0.01 0.00 0.00 0.00 0.00 35.03 33.11 3kit n LYS 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kit n GLY 22 N 4.75 -3.71 0.00 3.14 0.00 0.14 -4.94 105.19 104.57 3kit n GLY 22 Ca 0.25 0.33 0.00 0.00 0.00 0.00 0.00 46.02 46.60 3kit n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit n ARG 23 N 0.54 1.04 -2.47 1.61 5.12 -1.24 -4.87 116.66 116.38 3kit n ARG 23 Ca -0.12 0.00 -0.01 0.00 -1.93 0.00 0.00 57.85 55.79 3kit n ARG 23 Cb 0.19 -0.09 -0.01 0.00 -1.16 0.00 0.00 32.46 31.40 3kit n ARG 23 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 3kit n VAL 24 N 0.00 -3.64 -4.07 1.55 0.31 -1.24 -4.89 118.33 106.35 3kit n VAL 24 Ca 0.00 0.75 -0.13 0.00 -0.01 0.00 0.00 64.34 64.95 3kit n VAL 24 Cb 0.00 -3.03 -0.12 0.00 -0.91 0.00 0.00 33.84 29.79 3kit n VAL 24 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 3kit s GLY 25 N -0.16 0.50 0.00 2.92 0.00 0.52 -4.95 107.32 106.15 3kit s GLY 25 Ca -0.03 -0.73 0.00 0.00 0.00 0.00 0.00 44.72 43.96 3kit s GLY 25 CO 0.09 -0.77 0.00 1.17 0.00 0.00 0.00 173.10 173.59 3kit n LYS 26 N 1.58 2.27 -0.79 2.90 4.81 -1.26 -1.15 118.16 126.51 3kit n LYS 26 Ca -0.22 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 56.93 3kit n LYS 26 Cb 0.55 0.00 0.03 0.00 0.02 0.00 0.00 35.03 35.63 3kit n LYS 26 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 3kit n VAL 27 N 0.00 0.00 -0.86 3.15 0.31 -1.16 -4.42 118.33 115.35 3kit n VAL 27 Ca 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 64.34 64.05 3kit n VAL 27 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kit n VAL 27 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kit n LYS 28 N 1.97 0.73 -3.04 5.55 5.02 -1.23 -3.49 118.16 123.67 3kit n LYS 28 Ca -0.02 -0.84 -0.06 0.00 -2.02 0.00 0.00 58.31 55.37 3kit n LYS 28 Cb 0.49 -0.65 0.00 0.00 -0.02 0.00 0.00 35.03 34.85 3kit n LYS 28 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3kit n GLU 29 N -0.16 -0.47 -1.02 1.97 4.71 -1.26 -0.98 120.64 123.43 3kit n GLU 29 Ca 0.01 0.00 -0.34 0.00 -0.01 0.00 0.00 57.16 56.82 3kit n GLU 29 Cb 0.46 -0.26 0.11 0.00 -1.01 0.00 0.00 31.44 30.74 3kit n GLU 29 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 3kit n VAL 30 N -1.16 1.09 0.00 2.62 0.31 -1.26 -4.60 118.33 115.32 3kit n VAL 30 Ca -0.06 -0.25 0.00 0.00 -0.01 0.00 0.00 64.34 64.02 3kit n VAL 30 Cb 0.14 -0.82 0.00 0.00 -0.91 0.00 0.00 33.84 32.25 3kit n VAL 30 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3kit n LEU 31 N -1.60 2.02 -0.66 7.52 7.99 -1.07 -5.00 117.00 126.21 3kit n LEU 31 Ca 0.10 0.00 0.06 0.00 -0.01 0.00 0.00 56.01 56.16 3kit n LEU 31 Cb 0.51 0.00 0.18 0.00 -0.11 0.00 0.00 43.42 44.00 3kit n LEU 31 CO 0.50 0.00 0.64 -0.81 -1.51 0.00 0.00 177.39 176.21 3kit n PRO 32 N -0.60 2.86 -0.39 3.23 -0.04 -1.26 -4.93 135.00 133.86 3kit n PRO 32 Ca 0.00 -2.29 0.31 0.00 -0.04 0.00 0.00 63.50 61.49 3kit n PRO 32 Cb 0.00 -1.44 0.60 0.00 -0.04 0.00 0.00 33.50 32.61 3kit n PRO 32 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 3kit h LYS 33 N 1.75 0.19 -0.03 0.54 3.64 -1.94 1.14 116.57 121.86 3kit h LYS 33 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 3kit h LYS 33 Cb 0.96 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.73 3kit h LYS 33 CO 0.07 0.13 -0.05 1.63 -2.27 0.00 0.00 179.45 178.96 3kit n LYS 34 N -4.68 1.91 -3.32 1.90 5.02 -1.26 -5.00 118.16 112.73 3kit n LYS 34 Ca 0.33 -1.68 -0.16 0.00 -2.02 0.00 0.00 58.31 54.77 3kit n LYS 34 Cb 1.22 -1.41 0.08 0.00 -0.02 0.00 0.00 35.03 34.90 3kit n LYS 34 CO 0.00 0.00 0.00 0.98 -0.52 0.00 0.00 177.40 177.86 3kit n TYR 35 N 1.07 -2.34 -4.19 2.13 9.36 0.39 -4.90 117.16 118.67 3kit n TYR 35 Ca 0.12 0.89 -0.12 0.00 3.32 0.00 0.00 57.90 62.11 3kit n TYR 35 Cb 0.52 -4.54 -0.10 0.00 -0.63 0.00 0.00 39.34 34.60 3kit n TYR 35 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 3kit s ALA 36 N -3.38 1.14 0.00 2.98 0.00 -1.26 -0.56 121.76 120.68 3kit s ALA 36 Ca 0.26 -1.68 0.00 0.00 0.00 0.00 0.00 51.96 50.54 3kit s ALA 36 Cb -0.03 1.38 0.00 0.00 0.00 0.00 0.00 23.12 24.46 3kit s ALA 36 CO 0.73 -0.61 0.00 1.33 0.00 0.00 0.00 175.76 177.22 3kit n VAL 37 N -0.30 0.00 0.00 0.00 0.24 -0.57 -2.59 118.33 115.11 3kit n VAL 37 Ca 0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.32 3kit n VAL 37 Cb 0.66 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 33.03 3kit n VAL 37 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kit n ILE 38 N 0.00 0.00 -0.02 1.34 0.13 -0.15 -4.38 119.36 116.27 3kit n ILE 38 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.65 3kit n ILE 38 Cb 0.00 -0.16 0.00 0.00 -0.84 0.00 0.00 39.64 38.64 3kit n ILE 38 CO 0.00 0.00 0.00 0.52 2.80 0.00 0.00 176.55 179.87 3kit n VAL 39 N -2.10 0.00 -1.27 9.51 0.31 -1.23 -4.08 118.33 119.47 3kit n VAL 39 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3kit n VAL 39 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kit n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3kit n GLU 40 N 14.00 0.00 -0.17 5.55 -0.58 -1.26 -4.79 120.64 133.38 3kit n GLU 40 Ca 0.00 -0.09 0.00 0.00 -0.42 0.00 0.00 57.16 56.65 3kit n GLU 40 Cb 0.00 -0.36 0.00 0.00 -0.57 0.00 0.00 31.44 30.51 3kit n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kit n GLY 41 N 0.00 -0.23 2.24 0.62 0.00 -1.26 -4.85 105.19 101.72 3kit n GLY 41 Ca 0.00 -1.77 0.00 0.00 0.00 0.00 0.00 46.02 44.25 3kit n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3kit n VAL 42 N -1.14 -0.96 -3.92 1.61 0.31 -1.26 -3.99 118.33 108.97 3kit n VAL 42 Ca 0.00 0.13 -0.30 0.00 -0.01 0.00 0.00 64.34 64.16 3kit n VAL 42 Cb 0.00 -1.88 -0.15 0.00 -0.91 0.00 0.00 33.84 30.89 3kit n VAL 42 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 3kit s ASN 43 N -0.26 3.98 0.23 4.52 -0.87 -1.26 0.55 114.94 121.84 3kit s ASN 43 Ca 0.00 -1.37 0.05 0.00 -1.57 0.00 0.00 52.86 49.97 3kit s ASN 43 Cb 0.00 -1.19 -0.03 0.00 -0.02 0.00 0.00 41.25 40.01 3kit s ASN 43 CO 0.00 -0.28 0.33 -0.63 -2.57 0.00 0.00 177.10 173.94 3kit s ILE 44 N 1.37 5.13 -0.55 0.60 1.01 -1.25 -5.02 121.20 122.49 3kit s ILE 44 Ca -0.01 -1.03 -0.22 0.00 0.00 0.00 0.00 60.65 59.39 3kit s ILE 44 Cb -0.19 -3.77 0.05 0.00 0.01 0.00 0.00 42.46 38.56 3kit s ILE 44 CO -0.09 -0.31 0.83 -0.69 0.00 0.00 0.00 174.94 174.68 3kit s VAL 45 N -1.98 4.56 0.71 2.92 1.01 -1.26 -4.19 120.40 122.17 3kit s VAL 45 Ca 0.34 -0.12 -0.08 0.00 0.00 0.00 0.00 61.98 62.11 3kit s VAL 45 Cb -0.09 -4.47 0.05 0.00 0.00 0.00 0.00 36.38 31.87 3kit s VAL 45 CO 0.28 -1.05 1.05 -0.75 0.00 0.00 0.00 175.10 174.63 3kit s LYS 46 N 3.46 2.36 -0.25 2.72 2.20 -1.26 -4.91 119.74 124.06 3kit s LYS 46 Ca 0.23 -0.02 -0.15 0.00 -0.36 0.00 0.00 55.97 55.67 3kit s LYS 46 Cb -0.16 -2.11 -0.12 0.00 -1.51 0.00 0.00 37.83 33.93 3kit s LYS 46 CO 0.15 -1.20 -0.28 1.63 -0.36 0.00 0.00 175.35 175.29 3kit n LYS 47 N -2.97 0.57 -2.49 4.03 4.01 -1.26 -2.63 118.16 117.42 3kit n LYS 47 Ca 0.07 0.30 -0.02 0.00 -0.51 0.00 0.00 58.31 58.16 3kit n LYS 47 Cb 0.60 -1.52 -0.01 0.00 -0.51 0.00 0.00 35.03 33.58 3kit n LYS 47 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 3kit n ALA 48 N -4.15 -2.04 -0.91 7.82 0.00 -1.26 -1.54 120.51 118.43 3kit n ALA 48 Ca -0.44 0.83 -0.30 0.00 0.00 0.00 0.00 53.44 53.52 3kit n ALA 48 Cb 0.79 -1.99 0.15 0.00 0.00 0.00 0.00 19.45 18.40 3kit n ALA 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kit s VAL 49 N -0.36 2.49 -1.21 0.00 1.01 -1.26 -3.96 120.40 117.10 3kit s VAL 49 Ca -0.08 0.16 -0.19 0.00 0.00 0.00 0.00 61.98 61.87 3kit s VAL 49 Cb 0.01 -2.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.99 3kit s VAL 49 CO 0.22 -0.21 1.96 -2.11 0.00 0.00 0.00 175.10 174.96 3kit n ARG 50 N -4.07 2.42 -3.47 2.72 -4.01 -1.26 -4.86 116.66 104.12 3kit n ARG 50 Ca 0.09 -2.61 -0.38 0.00 -1.04 0.00 0.00 57.85 53.91 3kit n ARG 50 Cb 0.53 -3.35 -0.09 0.00 -3.04 0.00 0.00 32.46 26.50 3kit n ARG 50 CO 0.00 0.00 0.00 0.08 -3.04 0.00 0.00 177.63 174.67 3kit s VAL 51 N 5.40 5.24 0.19 8.89 1.01 -1.21 -4.78 120.40 135.14 3kit s VAL 51 Ca 0.55 0.46 -0.18 0.00 0.00 0.00 0.00 61.98 62.81 3kit s VAL 51 Cb 0.08 -3.64 0.15 0.00 0.00 0.00 0.00 36.38 32.97 3kit s VAL 51 CO 0.05 0.22 1.62 0.28 0.00 0.00 0.00 175.10 177.27 3kit h SER 52 N 7.95 -0.80 -0.15 3.32 0.02 -1.79 0.20 113.55 122.30 3kit h SER 52 Ca -0.34 0.19 0.05 0.00 -0.84 0.00 0.00 61.79 60.84 3kit h SER 52 Cb 1.17 0.44 -0.03 0.00 0.14 0.00 0.00 62.40 64.12 3kit h SER 52 CO 0.64 -0.25 0.03 -2.65 -1.14 0.00 0.00 176.83 173.45 3kit n PRO 53 N -5.42 -0.01 0.00 3.45 -0.02 -1.26 -3.22 135.00 128.52 3kit n PRO 53 Ca 0.04 0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.74 3kit n PRO 53 Cb 0.32 -0.36 0.00 0.00 -0.02 0.00 0.00 33.50 33.44 3kit n PRO 53 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3kit n LYS 54 N -3.77 0.80 -1.92 -0.52 5.02 -1.15 -4.94 118.16 111.69 3kit n LYS 54 Ca 0.04 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.04 3kit n LYS 54 Cb 0.14 -0.22 0.03 0.00 -0.02 0.00 0.00 35.03 34.96 3kit n LYS 54 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3kit n TYR 55 N -0.35 3.02 0.00 2.13 4.01 0.61 -4.93 117.16 121.65 3kit n TYR 55 Ca 0.00 -2.61 0.00 0.00 -0.16 0.00 0.00 57.90 55.13 3kit n TYR 55 Cb 0.00 -0.67 0.00 0.00 -0.31 0.00 0.00 39.34 38.36 3kit n TYR 55 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3kit n PRO 56 N -0.70 0.00 0.00 -0.72 -0.04 -0.66 -3.31 135.00 129.56 3kit n PRO 56 Ca 0.49 0.49 0.00 0.00 -0.04 0.00 0.00 63.50 64.44 3kit n PRO 56 Cb 0.76 -0.77 0.00 0.00 -0.04 0.00 0.00 33.50 33.45 3kit n PRO 56 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 3kit n GLN 57 N -2.19 2.68 0.00 0.54 6.02 -1.26 -4.36 117.38 118.81 3kit n GLN 57 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 3kit n GLN 57 Cb 0.00 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.26 3kit n GLN 57 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3kit n GLY 58 N 5.00 1.60 0.69 1.08 0.00 -1.26 -4.81 105.19 107.49 3kit n GLY 58 Ca 0.00 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.62 3kit n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kit n GLY 59 N 0.00 -1.49 0.00 -0.02 0.00 -1.26 -4.71 105.19 97.71 3kit n GLY 59 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.32 3kit n GLY 59 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3kit n PHE 60 N 0.96 0.00 -3.63 1.61 -0.00 -0.59 -4.88 117.46 110.94 3kit n PHE 60 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.45 57.33 3kit n PHE 60 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 39.48 39.41 3kit n PHE 60 CO 0.00 0.00 0.00 -1.50 -0.00 0.00 0.00 176.76 175.26 3kit s ILE 61 N 0.00 0.00 0.20 -2.13 2.07 -1.08 -4.88 121.20 115.39 3kit s ILE 61 Ca 0.00 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.25 3kit s ILE 61 Cb 0.00 -1.00 -0.05 0.00 0.13 0.00 0.00 42.46 41.54 3kit s ILE 61 CO 0.00 0.00 0.04 -0.70 -1.91 0.00 0.00 174.94 172.37 3kit s GLU 62 N 0.54 1.21 0.00 3.50 -6.30 -1.26 -4.47 118.70 111.93 3kit s GLU 62 Ca -0.01 -1.62 0.00 0.00 -2.50 0.00 0.00 54.97 50.84 3kit s GLU 62 Cb -0.05 -0.22 0.00 0.00 0.00 0.00 0.00 34.13 33.86 3kit s GLU 62 CO -0.03 -0.21 0.00 0.36 0.02 0.00 0.00 175.26 175.40 3kit n LYS 63 N -0.32 0.00 -3.30 4.30 2.85 -1.26 -4.85 118.16 115.58 3kit n LYS 63 Ca -0.04 0.00 -0.28 0.00 -1.05 0.00 0.00 58.31 56.94 3kit n LYS 63 Cb 0.64 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.99 3kit n LYS 63 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 3kit s GLU 64 N 3.82 3.63 0.47 -1.58 8.01 -1.26 -3.74 118.70 128.05 3kit s GLU 64 Ca 0.00 0.03 0.08 0.00 0.01 0.00 0.00 54.97 55.09 3kit s GLU 64 Cb 0.00 -2.63 0.03 0.00 -4.31 0.00 0.00 34.13 27.23 3kit s GLU 64 CO 0.00 0.19 0.62 0.00 0.01 0.00 0.00 175.26 176.08 3kit s ALA 65 N -2.12 4.54 -0.05 5.21 0.00 0.19 -4.90 121.76 124.64 3kit s ALA 65 Ca 0.44 -1.83 -0.10 0.00 0.00 0.00 0.00 51.96 50.47 3kit s ALA 65 Cb -0.11 -1.48 -0.06 0.00 0.00 0.00 0.00 23.12 21.48 3kit s ALA 65 CO 0.30 -0.47 0.46 -1.35 0.00 0.00 0.00 175.76 174.70 3kit h PRO 66 N 0.53 -0.35 -2.96 0.00 0.11 -1.87 -3.42 132.00 124.02 3kit h PRO 66 Ca -0.37 0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.77 3kit h PRO 66 Cb 1.28 0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.47 3kit h PRO 66 CO 0.45 -0.24 -0.49 -0.11 -0.21 0.00 0.00 178.00 177.41 3kit n LEU 67 N -4.71 -4.17 -4.56 2.35 7.94 -1.26 -3.20 117.00 109.38 3kit n LEU 67 Ca -0.05 1.57 -0.49 0.00 -1.11 0.00 0.00 56.01 55.93 3kit n LEU 67 Cb 0.15 -2.11 -0.04 0.00 0.53 0.00 0.00 43.42 41.95 3kit n LEU 67 CO 0.11 -1.12 0.64 1.57 -1.11 0.00 0.00 177.39 177.48 3kit n HIS 68 N 0.95 1.09 -0.22 1.96 -0.00 -1.26 -1.51 115.22 116.23 3kit n HIS 68 Ca 0.00 0.74 0.08 0.00 -0.00 0.00 0.00 57.72 58.53 3kit n HIS 68 Cb 0.00 -2.24 0.35 0.00 -0.00 0.00 0.00 29.99 28.10 3kit n HIS 68 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3kit h ALA 69 N 3.07 1.73 0.00 1.57 0.00 -1.11 -0.93 119.26 123.59 3kit h ALA 69 Ca -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.48 3kit h ALA 69 Cb 1.36 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3kit h ALA 69 CO 0.68 0.12 0.00 1.03 0.00 0.00 0.00 179.25 181.08 3kit h SER 70 N 0.77 0.00 0.11 0.00 0.87 -1.90 -2.87 113.55 110.52 3kit h SER 70 Ca 0.36 0.00 -0.12 0.00 -1.23 0.00 0.00 61.79 60.80 3kit h SER 70 Cb 0.40 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.34 3kit h SER 70 CO -0.14 0.00 -0.41 0.11 -0.53 0.00 0.00 176.83 175.87 3kit h LYS 71 N 0.00 0.39 -5.93 2.24 1.79 -1.51 -3.45 116.57 110.10 3kit h LYS 71 Ca 0.00 -0.19 -0.62 0.00 -2.18 0.00 0.00 60.65 57.66 3kit h LYS 71 Cb 0.24 -0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 30.84 3kit h LYS 71 CO 0.00 0.73 -0.48 0.14 -1.08 0.00 0.00 179.45 178.77 3kit s VAL 72 N -4.19 5.37 -0.04 0.50 -7.23 -1.09 -1.52 120.40 112.21 3kit s VAL 72 Ca -0.06 -0.31 0.02 0.00 -1.81 0.00 0.00 61.98 59.82 3kit s VAL 72 Cb 0.13 -3.62 0.01 0.00 0.56 0.00 0.00 36.38 33.46 3kit s VAL 72 CO 0.80 0.15 -0.09 -0.13 -0.31 0.00 0.00 175.10 175.52 3kit s ARG 73 N -2.45 1.05 0.66 4.82 0.52 0.96 -4.90 118.95 119.61 3kit s ARG 73 Ca 0.35 -0.28 -0.16 0.00 -0.52 0.00 0.00 55.73 55.11 3kit s ARG 73 Cb -0.13 -0.97 0.00 0.00 0.52 0.00 0.00 34.95 34.38 3kit s ARG 73 CO 0.26 0.06 1.18 -1.25 0.02 0.00 0.00 175.30 175.57 3kit s PRO 74 N 0.41 2.63 -0.02 3.54 0.04 -1.26 0.88 135.00 141.22 3kit s PRO 74 Ca -0.07 1.67 -0.06 0.00 0.04 0.00 0.00 61.00 62.58 3kit s PRO 74 Cb -0.11 -1.90 0.01 0.00 0.04 0.00 0.00 34.50 32.53 3kit s PRO 74 CO 0.01 -1.44 0.13 -1.50 0.04 0.00 0.00 177.00 174.24 3kit s ILE 75 N -1.96 0.05 -0.20 0.56 2.07 -1.10 -4.25 121.20 116.37 3kit s ILE 75 Ca 0.73 -0.41 -0.27 0.00 -1.41 0.00 0.00 60.65 59.29 3kit s ILE 75 Cb -0.27 -0.33 0.08 0.00 0.13 0.00 0.00 42.46 42.07 3kit s ILE 75 CO 0.40 -0.23 0.76 0.00 -1.91 0.00 0.00 174.94 173.96 3kit n PRO 77 N 2.03 -0.85 0.00 0.00 -0.02 -1.26 -4.33 135.00 130.56 3kit n PRO 77 Ca -0.15 -0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.11 3kit n PRO 77 Cb 0.56 -0.45 0.00 0.00 -0.02 0.00 0.00 33.50 33.58 3kit n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kit n ALA 78 N -2.21 0.00 -3.00 3.55 0.00 -1.26 -5.07 120.51 112.52 3kit n ALA 78 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3kit n ALA 78 Cb 0.19 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.64 3kit n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kit n GLY 80 N 4.82 -1.76 0.96 0.00 0.00 -1.26 -3.63 105.19 104.32 3kit n GLY 80 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3kit n GLY 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kit n LYS 81 N 0.00 -2.48 -0.47 1.61 4.81 -1.26 -4.39 118.16 115.98 3kit n LYS 81 Ca 0.00 1.85 -0.21 0.00 -0.87 0.00 0.00 58.31 59.09 3kit n LYS 81 Cb 0.00 -1.95 0.18 0.00 0.02 0.00 0.00 35.03 33.28 3kit n LYS 81 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 3kit n PRO 82 N 0.21 -2.77 -4.67 1.64 -0.02 -1.26 -4.75 135.00 123.38 3kit n PRO 82 Ca 0.00 -0.82 -0.23 0.00 -2.02 0.00 0.00 63.50 60.43 3kit n PRO 82 Cb 0.00 -1.57 -0.15 0.00 -0.02 0.00 0.00 33.50 31.76 3kit n PRO 82 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3kit s THR 83 N -2.09 1.29 0.45 3.45 -4.23 -1.26 -3.54 115.64 109.71 3kit s THR 83 Ca 0.43 -0.81 0.06 0.00 -1.18 0.00 0.00 61.69 60.19 3kit s THR 83 Cb -0.08 -1.10 -0.03 0.00 1.34 0.00 0.00 72.50 72.64 3kit s THR 83 CO 0.39 0.27 0.21 -0.13 -0.54 0.00 0.00 174.62 174.82 3kit s ARG 84 N -0.62 2.24 -0.06 3.99 0.52 -0.31 -4.99 118.95 119.73 3kit s ARG 84 Ca 0.06 -1.92 0.02 0.00 -0.52 0.00 0.00 55.73 53.36 3kit s ARG 84 Cb -0.07 -1.98 0.02 0.00 0.52 0.00 0.00 34.95 33.44 3kit s ARG 84 CO 0.00 -0.24 -0.10 0.08 0.02 0.00 0.00 175.30 175.06 3kit s VAL 85 N -2.66 0.94 -0.02 3.52 1.01 -1.26 -1.22 120.40 120.71 3kit s VAL 85 Ca 0.36 -0.36 0.03 0.00 0.00 0.00 0.00 61.98 62.01 3kit s VAL 85 Cb 0.02 -0.88 -0.03 0.00 0.00 0.00 0.00 36.38 35.49 3kit s VAL 85 CO 0.20 0.31 -0.09 -0.60 0.00 0.00 0.00 175.10 174.93 3kit s ARG 86 N 0.76 2.56 0.27 2.72 3.52 0.83 -4.92 118.95 124.68 3kit s ARG 86 Ca -0.13 -0.69 -0.01 0.00 -0.13 0.00 0.00 55.73 54.77 3kit s ARG 86 Cb -0.15 -2.48 0.46 0.00 -1.56 0.00 0.00 34.95 31.21 3kit s ARG 86 CO 0.02 0.62 1.86 1.57 -0.81 0.00 0.00 175.30 178.56 3kit h LYS 87 N 4.86 1.04 0.00 5.12 2.10 -1.88 -2.40 116.57 125.41 3kit h LYS 87 Ca -0.48 -0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.11 3kit h LYS 87 Cb 1.17 -0.23 0.00 0.00 -0.90 0.00 0.00 32.23 32.26 3kit h LYS 87 CO 0.52 0.69 0.00 1.63 -2.00 0.00 0.00 179.45 180.29 3kit n LYS 88 N -4.57 -0.10 -1.19 0.07 4.01 -1.26 -3.47 118.16 111.65 3kit n LYS 88 Ca 0.16 0.02 -0.06 0.00 -0.51 0.00 0.00 58.31 57.92 3kit n LYS 88 Cb 0.26 -2.96 -0.03 0.00 -0.51 0.00 0.00 35.03 31.78 3kit n LYS 88 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 3kit n PHE 89 N -2.26 0.00 0.00 2.13 7.35 -1.26 -4.45 117.46 118.97 3kit n PHE 89 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kit n PHE 89 Cb 0.02 -1.54 0.00 0.00 0.35 0.00 0.00 39.48 38.32 3kit n PHE 89 CO 0.00 0.00 0.00 1.47 -0.76 0.00 0.00 176.76 177.47 3kit n LEU 90 N -0.74 0.00 0.00 -2.13 -0.00 -1.23 -5.14 117.00 107.77 3kit n LEU 90 Ca -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.95 3kit n LEU 90 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.70 3kit n LEU 90 CO 0.10 0.00 0.00 -0.62 -0.00 0.00 0.00 177.39 176.87 3kit n GLU 91 N 0.00 1.64 -3.25 1.47 -0.58 -1.24 -5.09 120.64 113.59 3kit n GLU 91 Ca 0.00 0.00 0.04 0.00 -0.42 0.00 0.00 57.16 56.78 3kit n GLU 91 Cb 0.00 0.00 -0.02 0.00 -0.57 0.00 0.00 31.44 30.85 3kit n GLU 91 CO 0.00 0.00 0.00 1.21 -0.48 0.00 0.00 177.13 177.86 3kit s ASN 92 N -1.51 -0.77 0.19 1.62 2.47 -1.24 -4.62 114.94 111.08 3kit s ASN 92 Ca 0.00 0.65 0.05 0.00 0.42 0.00 0.00 52.86 53.98 3kit s ASN 92 Cb 0.00 1.71 -0.05 0.00 -1.45 0.00 0.00 41.25 41.47 3kit s ASN 92 CO 0.00 -0.15 -0.07 -0.83 -3.72 0.00 0.00 177.10 172.33 3kit s GLY 93 N 2.79 1.33 -0.17 1.21 0.00 -0.90 -5.00 107.32 106.57 3kit s GLY 93 Ca 0.04 -1.63 -0.03 0.00 0.00 0.00 0.00 44.72 43.10 3kit s GLY 93 CO -0.16 -1.66 -0.07 -1.59 0.00 0.00 0.00 173.10 169.63 3kit s LYS 94 N -3.77 3.47 0.02 2.90 -2.85 -1.26 -0.12 119.74 118.13 3kit s LYS 94 Ca 0.22 -0.61 0.04 0.00 -1.00 0.00 0.00 55.97 54.62 3kit s LYS 94 Cb 0.03 -2.87 -0.03 0.00 -2.06 0.00 0.00 37.83 32.90 3kit s LYS 94 CO 0.05 0.06 -0.09 0.15 0.10 0.00 0.00 175.35 175.62 3kit s LYS 95 N 0.80 2.44 0.86 1.78 1.02 -0.35 -4.62 119.74 121.67 3kit s LYS 95 Ca -0.02 -0.79 -0.14 0.00 0.02 0.00 0.00 55.97 55.04 3kit s LYS 95 Cb -0.15 -2.44 0.21 0.00 -0.52 0.00 0.00 37.83 34.94 3kit s LYS 95 CO 0.01 0.58 0.48 -0.89 -0.92 0.00 0.00 175.35 174.62 3kit n ILE 96 N 1.48 0.00 -3.30 2.17 5.41 -1.26 -1.16 119.36 122.70 3kit n ILE 96 Ca -0.15 0.00 -0.42 0.00 1.00 0.00 0.00 62.75 63.17 3kit n ILE 96 Cb 0.52 -0.55 -0.09 0.00 -0.71 0.00 0.00 39.64 38.82 3kit n ILE 96 CO 0.00 0.00 0.00 -0.60 0.00 0.00 0.00 176.55 175.95 3kit s ARG 97 N -3.93 3.25 -1.21 0.38 6.06 -1.23 -4.04 118.95 118.23 3kit s ARG 97 Ca 0.37 -0.60 -0.01 0.00 -2.50 0.00 0.00 55.73 52.99 3kit s ARG 97 Cb -0.07 -3.92 -0.01 0.00 0.06 0.00 0.00 34.95 31.02 3kit s ARG 97 CO 0.31 -0.79 0.92 0.28 -2.50 0.00 0.00 175.30 173.52 3kit n VAL 98 N 5.45 -6.01 0.00 7.11 0.31 -1.26 -4.82 118.33 119.11 3kit n VAL 98 Ca -0.07 -0.60 0.00 0.00 -0.01 0.00 0.00 64.34 63.66 3kit n VAL 98 Cb 0.48 -4.89 0.00 0.00 -0.91 0.00 0.00 33.84 28.52 3kit n VAL 98 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kit n ALA 100 N -0.52 -2.88 -0.87 0.00 0.00 -1.26 -4.90 120.51 110.08 3kit n ALA 100 Ca 0.00 0.58 0.00 0.00 0.00 0.00 0.00 53.44 54.02 3kit n ALA 100 Cb 0.00 -1.13 0.00 0.00 0.00 0.00 0.00 19.45 18.32 3kit n ALA 100 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13