#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit n PHE 2 N 0.00 0.00 0.00 2.03 7.35 -1.26 -4.69 117.46 120.89 3kit n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kit n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 3kit n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kit n ALA 3 N -3.00 -2.45 -3.98 3.13 0.00 -1.24 -4.34 120.51 108.64 3kit n ALA 3 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 3kit n ALA 3 Cb 0.00 -0.44 -0.14 0.00 0.00 0.00 0.00 19.45 18.86 3kit n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3kit s ILE 4 N -1.04 2.44 -0.08 0.00 1.01 -0.47 -2.48 121.20 120.57 3kit s ILE 4 Ca 0.00 -2.13 -0.07 0.00 0.00 0.00 0.00 60.65 58.45 3kit s ILE 4 Cb 0.00 -2.70 -0.04 0.00 0.01 0.00 0.00 42.46 39.73 3kit s ILE 4 CO 0.00 -0.48 0.18 0.54 0.00 0.00 0.00 174.94 175.17 3kit s VAL 5 N 0.99 5.44 -0.10 2.92 0.11 -0.46 -1.06 120.40 128.24 3kit s VAL 5 Ca 0.06 0.20 -0.13 0.00 -2.93 0.00 0.00 61.98 59.18 3kit s VAL 5 Cb -0.20 -3.46 -0.05 0.00 -1.53 0.00 0.00 36.38 31.14 3kit s VAL 5 CO -0.07 0.55 0.31 -0.75 -3.33 0.00 0.00 175.10 171.82 3kit s LYS 6 N -1.24 4.03 -0.28 1.54 2.20 -1.25 -1.08 119.74 123.66 3kit s LYS 6 Ca 0.19 0.17 -0.18 0.00 -0.36 0.00 0.00 55.97 55.79 3kit s LYS 6 Cb -0.13 -3.33 0.11 0.00 -1.51 0.00 0.00 37.83 32.97 3kit s LYS 6 CO 0.08 0.46 0.83 -0.08 -0.36 0.00 0.00 175.35 176.28 3kit s THR 7 N -0.22 0.00 -0.70 3.43 -1.32 0.36 -4.66 115.64 112.53 3kit s THR 7 Ca 0.19 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.67 3kit s THR 7 Cb -0.14 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.85 3kit s THR 7 CO 0.07 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.09 3kit n GLY 8 N 3.68 0.76 1.91 6.08 0.00 -1.26 -2.16 105.19 114.21 3kit n GLY 8 Ca -0.18 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.12 3kit n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kit n GLY 9 N -1.95 0.46 3.06 -0.02 0.00 -1.26 -5.03 105.19 100.44 3kit n GLY 9 Ca -0.07 -0.59 -0.09 0.00 0.00 0.00 0.00 46.02 45.27 3kit n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 10 N -1.10 0.48 0.25 1.61 1.02 -0.92 -5.17 119.74 115.91 3kit s LYS 10 Ca 0.00 -0.80 0.09 0.00 0.02 0.00 0.00 55.97 55.27 3kit s LYS 10 Cb 0.00 0.18 -0.04 0.00 -0.52 0.00 0.00 37.83 37.45 3kit s LYS 10 CO 0.00 -0.10 0.04 -0.65 -0.92 0.00 0.00 175.35 173.72 3kit s GLN 11 N -2.45 2.44 -0.17 1.68 -0.21 -1.26 0.14 119.66 119.82 3kit s GLN 11 Ca -0.07 -1.30 -0.20 0.00 0.02 0.00 0.00 55.36 53.81 3kit s GLN 11 Cb -0.02 -2.27 0.05 0.00 1.00 0.00 0.00 33.01 31.77 3kit s GLN 11 CO -0.04 0.38 0.54 0.71 -2.12 0.00 0.00 175.29 174.77 3kit s TYR 12 N -2.20 -0.57 -0.83 0.91 2.02 -0.24 -4.96 117.35 111.47 3kit s TYR 12 Ca 0.31 1.33 -0.19 0.00 -0.37 0.00 0.00 57.07 58.15 3kit s TYR 12 Cb -0.07 0.22 0.12 0.00 -0.40 0.00 0.00 41.96 41.83 3kit s TYR 12 CO 0.21 -0.34 1.02 0.50 -1.57 0.00 0.00 175.55 175.37 3kit s ARG 13 N -0.02 3.45 0.14 -0.62 3.52 -1.26 -1.36 118.95 122.79 3kit s ARG 13 Ca -0.02 -1.59 -0.09 0.00 -0.13 0.00 0.00 55.73 53.89 3kit s ARG 13 Cb -0.04 -4.68 -0.06 0.00 -1.56 0.00 0.00 34.95 28.61 3kit s ARG 13 CO 0.02 -1.72 0.44 0.14 -0.81 0.00 0.00 175.30 173.38 3kit s VAL 14 N 2.75 5.05 0.32 7.11 -7.23 -1.04 -5.02 120.40 122.34 3kit s VAL 14 Ca 0.27 0.39 0.03 0.00 -1.81 0.00 0.00 61.98 60.86 3kit s VAL 14 Cb -0.10 -3.64 -0.01 0.00 0.56 0.00 0.00 36.38 33.19 3kit s VAL 14 CO -0.04 0.14 0.09 -0.62 -0.31 0.00 0.00 175.10 174.36 3kit n GLU 15 N 0.45 0.74 0.00 4.82 1.02 -1.26 -4.24 120.64 122.17 3kit n GLU 15 Ca -0.04 -2.63 0.00 0.00 -0.02 0.00 0.00 57.16 54.46 3kit n GLU 15 Cb 0.52 1.30 0.00 0.00 -0.02 0.00 0.00 31.44 33.24 3kit n GLU 15 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3kit n PRO 16 N -0.74 0.00 -4.20 3.49 -0.02 -1.26 -4.40 135.00 127.88 3kit n PRO 16 Ca -0.06 0.00 -0.31 0.00 -2.02 0.00 0.00 63.50 61.10 3kit n PRO 16 Cb 0.47 -0.00 -0.16 0.00 -0.02 0.00 0.00 33.50 33.78 3kit n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3kit s GLY 17 N 0.00 1.24 0.00 -1.23 0.00 -1.23 -3.95 107.32 102.15 3kit s GLY 17 Ca 0.00 -1.02 0.00 0.00 0.00 0.00 0.00 44.72 43.70 3kit s GLY 17 CO 0.00 0.33 0.00 1.47 0.00 0.00 0.00 173.10 174.90 3kit n LEU 18 N 4.55 0.00 -0.70 0.66 -0.00 -1.26 -4.91 117.00 115.35 3kit n LEU 18 Ca -0.19 0.00 0.02 0.00 -0.00 0.00 0.00 56.01 55.84 3kit n LEU 18 Cb 0.50 0.18 -0.01 0.00 -0.00 0.00 0.00 43.42 44.09 3kit n LEU 18 CO 0.24 -0.18 -0.07 1.17 -0.00 0.00 0.00 177.39 178.55 3kit n LYS 19 N -1.65 -0.41 0.00 1.47 3.00 -1.26 -4.74 118.16 114.56 3kit n LYS 19 Ca 0.00 0.33 0.00 0.00 -0.00 0.00 0.00 58.31 58.64 3kit n LYS 19 Cb 0.00 -0.91 0.00 0.00 0.00 0.00 0.00 35.03 34.12 3kit n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3kit n LEU 20 N -2.96 0.00 -4.98 3.14 4.32 -1.26 -4.80 117.00 110.46 3kit n LEU 20 Ca -0.01 0.00 -0.18 0.00 -0.02 0.00 0.00 56.01 55.80 3kit n LEU 20 Cb 0.08 0.00 -0.00 0.00 -1.62 0.00 0.00 43.42 41.87 3kit n LEU 20 CO 0.00 0.00 0.08 -0.13 -1.22 0.00 0.00 177.39 176.13 3kit s ARG 21 N 4.26 2.90 -0.07 3.23 3.00 -1.26 -3.06 118.95 127.94 3kit s ARG 21 Ca 0.00 -1.19 0.03 0.00 0.00 0.00 0.00 55.73 54.57 3kit s ARG 21 Cb 0.00 -2.72 0.08 0.00 0.00 0.00 0.00 34.95 32.31 3kit s ARG 21 CO 0.00 -0.11 0.97 1.33 0.00 0.00 0.00 175.30 177.49 3kit n VAL 22 N -1.70 0.00 -0.24 3.52 0.24 -1.16 -4.90 118.33 114.08 3kit n VAL 22 Ca 0.04 -0.21 0.01 0.00 -2.04 0.00 0.00 64.34 62.14 3kit n VAL 22 Cb 0.59 0.54 -0.00 0.00 -1.47 0.00 0.00 33.84 33.50 3kit n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3kit n GLU 23 N -0.32 -0.62 -1.62 7.34 -0.58 -1.26 -4.66 120.64 118.91 3kit n GLU 23 Ca -0.21 0.49 -0.47 0.00 -0.42 0.00 0.00 57.16 56.55 3kit n GLU 23 Cb 0.68 -0.63 -0.03 0.00 -0.57 0.00 0.00 31.44 30.88 3kit n GLU 23 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kit n LYS 24 N -1.89 1.60 -4.15 3.49 4.76 -1.25 -3.92 118.16 116.79 3kit n LYS 24 Ca -0.00 0.57 -0.32 0.00 -2.87 0.00 0.00 58.31 55.69 3kit n LYS 24 Cb 0.09 -2.14 -0.16 0.00 -1.84 0.00 0.00 35.03 30.97 3kit n LYS 24 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kit s LEU 25 N 0.39 1.97 -1.18 -0.35 1.43 -1.26 -5.01 118.68 114.67 3kit s LEU 25 Ca 0.71 -0.58 -0.23 0.00 -1.03 0.00 0.00 54.13 52.99 3kit s LEU 25 Cb -0.75 -1.36 -0.09 0.00 0.03 0.00 0.00 46.19 44.02 3kit s LEU 25 CO 0.51 -0.01 1.94 -0.62 0.23 0.00 0.00 176.35 178.40 3kit s ASP 26 N 1.30 5.00 -0.25 2.29 2.15 -1.26 -4.73 116.67 121.17 3kit s ASP 26 Ca 0.04 -1.64 -0.04 0.00 0.43 0.00 0.00 52.55 51.34 3kit s ASP 26 Cb -0.13 -2.59 0.14 0.00 -0.30 0.00 0.00 42.92 40.04 3kit s ASP 26 CO -0.11 -3.11 0.46 0.00 -0.17 0.00 0.00 175.17 172.24 3kit s ALA 27 N 11.13 -1.46 0.42 3.66 0.00 -1.26 -5.16 121.76 129.09 3kit s ALA 27 Ca 0.69 1.37 -0.08 0.00 0.00 0.00 0.00 51.96 53.94 3kit s ALA 27 Cb -0.01 -1.72 -0.07 0.00 0.00 0.00 0.00 23.12 21.32 3kit s ALA 27 CO 0.13 -1.14 -0.31 0.39 0.00 0.00 0.00 175.76 174.83 3kit n GLU 28 N 5.39 0.00 0.00 0.00 1.02 -1.26 -4.86 120.64 120.93 3kit n GLU 28 Ca -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.09 3kit n GLU 28 Cb 0.50 -0.46 0.00 0.00 -0.02 0.00 0.00 31.44 31.46 3kit n GLU 28 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 3kit n PRO 29 N 1.06 0.00 0.00 3.49 -0.04 -1.26 -3.49 135.00 134.76 3kit n PRO 29 Ca -0.00 0.92 0.13 0.00 -0.04 0.00 0.00 63.50 64.51 3kit n PRO 29 Cb 0.25 -1.44 0.22 0.00 -0.04 0.00 0.00 33.50 32.50 3kit n PRO 29 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kit n GLY 30 N -1.00 0.59 0.50 0.55 0.00 -1.26 -3.91 105.19 100.67 3kit n GLY 30 Ca 0.00 -0.61 -0.05 0.00 0.00 0.00 0.00 46.02 45.37 3kit n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kit n ALA 31 N 0.85 -0.81 -2.47 4.61 0.00 -1.23 -4.58 120.51 116.89 3kit n ALA 31 Ca 0.15 -0.24 -0.26 0.00 0.00 0.00 0.00 53.44 53.09 3kit n ALA 31 Cb 0.51 -0.02 -0.13 0.00 0.00 0.00 0.00 19.45 19.81 3kit n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kit s THR 32 N -1.15 1.86 -0.01 0.00 2.01 -1.26 -2.55 115.64 114.53 3kit s THR 32 Ca 0.10 -1.44 0.01 0.00 0.31 0.00 0.00 61.69 60.67 3kit s THR 32 Cb -0.02 -1.64 0.01 0.00 0.01 0.00 0.00 72.50 70.86 3kit s THR 32 CO 0.09 0.12 -0.01 0.68 -0.69 0.00 0.00 174.62 174.80 3kit s VAL 33 N -0.97 0.19 -0.19 3.82 -7.23 0.22 -4.98 120.40 111.26 3kit s VAL 33 Ca 0.09 -0.02 -0.14 0.00 -1.81 0.00 0.00 61.98 60.11 3kit s VAL 33 Cb -0.10 -0.22 -0.04 0.00 0.56 0.00 0.00 36.38 36.58 3kit s VAL 33 CO 0.03 0.10 0.29 -0.70 -0.31 0.00 0.00 175.10 174.52 3kit s GLU 34 N 0.45 4.20 -1.24 4.82 2.12 -1.26 -0.79 118.70 127.00 3kit s GLU 34 Ca -0.04 0.05 -0.10 0.00 0.36 0.00 0.00 54.97 55.23 3kit s GLU 34 Cb -0.07 -3.48 0.18 0.00 0.26 0.00 0.00 34.13 31.02 3kit s GLU 34 CO -0.01 0.12 1.67 1.28 -0.54 0.00 0.00 175.26 177.78 3kit n LEU 35 N 3.99 6.11 -0.07 2.70 7.99 0.13 -4.79 117.00 133.05 3kit n LEU 35 Ca -0.11 -4.64 0.25 0.00 -0.01 0.00 0.00 56.01 51.50 3kit n LEU 35 Cb 0.52 -1.51 0.62 0.00 -0.11 0.00 0.00 43.42 42.94 3kit n LEU 35 CO 0.39 1.18 1.23 1.55 -1.51 0.00 0.00 177.39 180.23 3kit h PRO 36 N 6.22 0.00 -6.18 3.23 0.13 -1.89 -3.26 132.00 130.24 3kit h PRO 36 Ca 0.35 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.92 3kit h PRO 36 Cb 0.72 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.82 3kit h PRO 36 CO 1.45 0.00 0.95 0.14 -0.23 0.00 0.00 178.00 180.32 3kit s VAL 37 N -4.55 4.08 -0.28 1.56 -7.23 -1.26 -4.73 120.40 107.99 3kit s VAL 37 Ca -0.04 1.31 -0.23 0.00 -1.81 0.00 0.00 61.98 61.21 3kit s VAL 37 Cb 0.15 -3.84 0.10 0.00 0.56 0.00 0.00 36.38 33.34 3kit s VAL 37 CO 0.53 -0.11 0.85 -0.22 -0.31 0.00 0.00 175.10 175.84 3kit s LEU 38 N 3.62 -0.65 -0.03 1.32 0.20 -1.26 -3.77 118.68 118.10 3kit s LEU 38 Ca 0.60 1.20 -0.01 0.00 0.69 0.00 0.00 54.13 56.61 3kit s LEU 38 Cb -0.25 2.19 0.03 0.00 -0.43 0.00 0.00 46.19 47.73 3kit s LEU 38 CO 0.19 -0.20 0.07 -0.76 -0.29 0.00 0.00 176.35 175.35 3kit s LEU 39 N 0.55 1.17 0.03 -0.68 2.01 -0.22 -2.07 118.68 119.47 3kit s LEU 39 Ca -0.01 0.13 0.00 0.00 0.01 0.00 0.00 54.13 54.26 3kit s LEU 39 Cb -0.05 0.12 0.00 0.00 0.01 0.00 0.00 46.19 46.27 3kit s LEU 39 CO -0.05 -0.11 0.00 0.18 1.01 0.00 0.00 176.35 177.38 3kit n LEU 40 N 3.89 -0.19 0.00 1.79 7.99 -1.25 -1.37 117.00 127.86 3kit n LEU 40 Ca -0.23 0.17 -0.06 0.00 -0.01 0.00 0.00 56.01 55.87 3kit n LEU 40 Cb 0.53 0.76 -0.02 0.00 -0.11 0.00 0.00 43.42 44.58 3kit n LEU 40 CO 0.21 -0.04 -0.04 0.61 -1.51 0.00 0.00 177.39 176.63 3kit n GLY 41 N -1.51 3.76 0.11 -0.72 0.00 -1.26 -3.63 105.19 101.93 3kit n GLY 41 Ca 0.00 -1.83 0.13 0.00 0.00 0.00 0.00 46.02 44.32 3kit n GLY 41 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 3kit h GLY 42 N 0.56 0.00 -4.69 -0.02 0.00 -1.89 -3.34 103.07 93.69 3kit h GLY 42 Ca -0.08 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.68 3kit h GLY 42 CO 0.12 0.00 -0.77 1.18 0.00 0.00 0.00 176.54 177.07 3kit n GLU 43 N -2.29 3.15 -3.39 4.80 -0.58 -1.26 -4.94 120.64 116.13 3kit n GLU 43 Ca 0.05 -4.42 -0.17 0.00 -0.42 0.00 0.00 57.16 52.20 3kit n GLU 43 Cb 0.44 -2.14 0.01 0.00 -0.57 0.00 0.00 31.44 29.17 3kit n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kit n LYS 44 N -0.40 -1.67 -0.00 3.49 5.02 -1.25 -4.94 118.16 118.41 3kit n LYS 44 Ca 0.35 1.30 -0.20 0.00 -2.02 0.00 0.00 58.31 57.74 3kit n LYS 44 Cb 0.64 -3.79 -0.14 0.00 -0.02 0.00 0.00 35.03 31.73 3kit n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3kit n THR 45 N -1.60 1.75 -0.85 -0.18 -1.04 -1.26 -4.89 114.28 106.21 3kit n THR 45 Ca -0.12 -0.67 0.07 0.00 -2.04 0.00 0.00 64.05 61.30 3kit n THR 45 Cb 0.60 -1.65 -0.02 0.00 -1.82 0.00 0.00 70.33 67.44 3kit n THR 45 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 3kit n VAL 46 N -3.43 0.00 -3.64 12.58 3.14 -1.26 -4.72 118.33 120.99 3kit n VAL 46 Ca -0.31 0.00 -0.29 0.00 -2.96 0.00 0.00 64.34 60.78 3kit n VAL 46 Cb 1.05 -0.19 -0.12 0.00 -1.06 0.00 0.00 33.84 33.52 3kit n VAL 46 CO 0.00 0.00 0.00 0.68 -6.46 0.00 0.00 176.83 171.05 3kit s VAL 47 N -1.32 1.30 0.25 1.55 -7.23 -1.26 -3.87 120.40 109.82 3kit s VAL 47 Ca 0.00 -2.84 0.21 0.00 -1.81 0.00 0.00 61.98 57.54 3kit s VAL 47 Cb 0.00 -1.89 0.31 0.00 0.56 0.00 0.00 36.38 35.36 3kit s VAL 47 CO 0.00 -1.01 0.77 0.61 -0.31 0.00 0.00 175.10 175.15 3kit n GLY 48 N 3.10 -0.45 0.00 2.32 0.00 -1.26 -4.35 105.19 104.54 3kit n GLY 48 Ca 0.17 0.36 0.00 0.00 0.00 0.00 0.00 46.02 46.54 3kit n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kit n THR 49 N -3.27 0.00 0.00 2.61 -2.24 -1.26 -5.08 114.28 105.04 3kit n THR 49 Ca 0.21 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.99 3kit n THR 49 Cb 0.89 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 69.12 3kit n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 3kit n PRO 50 N 0.00 0.00 -2.59 -0.78 -0.02 -1.26 -4.75 135.00 125.59 3kit n PRO 50 Ca 0.00 0.50 -0.23 0.00 -2.02 0.00 0.00 63.50 61.74 3kit n PRO 50 Cb 0.00 -1.04 0.12 0.00 -0.02 0.00 0.00 33.50 32.56 3kit n PRO 50 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 3kit n VAL 51 N -1.12 0.00 -3.73 -1.45 0.31 -1.26 -4.79 118.33 106.29 3kit n VAL 51 Ca 0.00 -1.60 -0.35 0.00 -0.01 0.00 0.00 64.34 62.38 3kit n VAL 51 Cb 0.00 -0.88 -0.09 0.00 -0.91 0.00 0.00 33.84 31.96 3kit n VAL 51 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kit s VAL 52 N -3.12 3.72 0.00 2.52 0.11 -0.88 -4.43 120.40 118.33 3kit s VAL 52 Ca 0.67 -3.36 0.00 0.00 -2.93 0.00 0.00 61.98 56.36 3kit s VAL 52 Cb -0.04 -3.40 0.00 0.00 -1.53 0.00 0.00 36.38 31.41 3kit s VAL 52 CO 0.44 -0.94 0.00 -0.62 -3.33 0.00 0.00 175.10 170.65 3kit n GLU 53 N 3.00 0.00 -1.86 1.54 1.02 -1.26 -3.12 120.64 119.96 3kit n GLU 53 Ca 0.12 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 57.05 3kit n GLU 53 Cb 0.37 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.71 3kit n GLU 53 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3kit s GLY 54 N 0.00 -0.36 0.00 0.62 0.00 -1.26 -4.78 107.32 101.54 3kit s GLY 54 Ca 0.00 -1.62 0.00 0.00 0.00 0.00 0.00 44.72 43.10 3kit s GLY 54 CO 0.00 3.86 0.00 0.00 0.00 0.00 0.00 173.10 176.96 3kit n ALA 55 N 16.51 0.00 0.00 3.20 0.00 -1.18 -4.75 120.51 134.29 3kit n ALA 55 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3kit n ALA 55 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.91 3kit n ALA 55 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kit n SER 56 N 0.00 0.00 -4.48 0.00 3.41 -1.13 -4.86 113.62 106.56 3kit n SER 56 Ca 0.00 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.28 3kit n SER 56 Cb 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.82 3kit n SER 56 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3kit s VAL 57 N -2.00 3.69 -0.24 -3.33 0.11 -1.23 -3.28 120.40 114.11 3kit s VAL 57 Ca 0.00 -0.44 -0.21 0.00 -2.93 0.00 0.00 61.98 58.41 3kit s VAL 57 Cb 0.00 -2.59 -0.02 0.00 -1.53 0.00 0.00 36.38 32.24 3kit s VAL 57 CO 0.00 0.51 0.63 -0.69 -3.33 0.00 0.00 175.10 172.22 3kit s VAL 58 N 0.26 4.99 0.01 2.04 1.01 -0.15 0.18 120.40 128.74 3kit s VAL 58 Ca -0.04 1.15 0.04 0.00 0.00 0.00 0.00 61.98 63.13 3kit s VAL 58 Cb -0.14 -3.94 -0.02 0.00 0.00 0.00 0.00 36.38 32.28 3kit s VAL 58 CO 0.03 0.04 -0.13 0.00 0.00 0.00 0.00 175.10 175.04 3kit s ALA 59 N 2.40 1.09 -0.22 5.51 0.00 0.03 0.12 121.76 130.70 3kit s ALA 59 Ca 0.27 -0.67 -0.07 0.00 0.00 0.00 0.00 51.96 51.49 3kit s ALA 59 Cb -0.16 -0.22 -0.03 0.00 0.00 0.00 0.00 23.12 22.71 3kit s ALA 59 CO 0.09 0.23 0.05 -2.00 0.00 0.00 0.00 175.76 174.13 3kit s GLU 60 N -0.70 3.74 -0.36 0.00 2.12 0.68 -0.61 118.70 123.57 3kit s GLU 60 Ca 0.03 -0.45 -0.29 0.00 0.36 0.00 0.00 54.97 54.62 3kit s GLU 60 Cb -0.06 -3.24 0.00 0.00 0.26 0.00 0.00 34.13 31.09 3kit s GLU 60 CO 0.00 -0.01 1.48 0.54 -0.54 0.00 0.00 175.26 176.73 3kit s VAL 61 N 1.11 3.85 -0.32 3.70 0.11 -1.06 -0.95 120.40 126.84 3kit s VAL 61 Ca 0.04 0.90 0.27 0.00 -2.93 0.00 0.00 61.98 60.26 3kit s VAL 61 Cb -0.14 -4.06 0.32 0.00 -1.53 0.00 0.00 36.38 30.97 3kit s VAL 61 CO 0.03 -0.61 1.80 -0.07 -3.33 0.00 0.00 175.10 172.92 3kit h LEU 62 N 12.15 0.00 0.00 2.54 -0.00 -0.87 -3.35 115.31 125.79 3kit h LEU 62 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.59 3kit h LEU 62 Cb 1.12 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.78 3kit h LEU 62 CO 1.06 0.00 0.00 0.61 -0.00 0.00 0.00 178.44 180.11 3kit n GLY 63 N 0.46 1.22 0.00 0.83 0.00 -1.20 -4.91 105.19 101.59 3kit n GLY 63 Ca 0.03 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.36 3kit n GLY 63 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3kit n HIS 64 N -1.69 -1.04 -1.56 1.61 8.25 -1.26 -0.70 115.22 118.84 3kit n HIS 64 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3kit n HIS 64 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 3kit n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kit n GLY 65 N 5.00 -2.01 3.01 -1.41 0.00 -1.06 -4.82 105.19 103.92 3kit n GLY 65 Ca 0.00 -1.19 -0.27 0.00 0.00 0.00 0.00 46.02 44.55 3kit n GLY 65 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kit s ARG 66 N -1.78 1.94 0.87 1.61 0.52 -1.26 -2.10 118.95 118.74 3kit s ARG 66 Ca 0.00 -0.46 -0.11 0.00 -0.52 0.00 0.00 55.73 54.64 3kit s ARG 66 Cb 0.00 -1.70 0.11 0.00 0.52 0.00 0.00 34.95 33.88 3kit s ARG 66 CO 0.00 -0.09 1.09 0.20 0.02 0.00 0.00 175.30 176.52 3kit s GLY 67 N 1.07 1.63 0.11 -3.53 0.00 0.26 -4.92 107.32 101.94 3kit s GLY 67 Ca -0.06 0.06 -0.36 0.00 0.00 0.00 0.00 44.72 44.36 3kit s GLY 67 CO -0.02 0.51 1.23 1.17 0.00 0.00 0.00 173.10 175.98 3kit n LYS 68 N -3.83 0.98 -2.02 2.90 3.00 -1.26 -4.43 118.16 113.50 3kit n LYS 68 Ca 0.08 0.35 -0.42 0.00 -0.00 0.00 0.00 58.31 58.32 3kit n LYS 68 Cb 0.54 -1.91 -0.03 0.00 0.00 0.00 0.00 35.03 33.64 3kit n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 3kit s LYS 69 N 0.10 4.27 -0.10 1.64 2.20 -1.26 -4.74 119.74 121.85 3kit s LYS 69 Ca 0.81 2.28 -0.00 0.00 -0.36 0.00 0.00 55.97 58.69 3kit s LYS 69 Cb -0.96 -3.14 -0.03 0.00 -1.51 0.00 0.00 37.83 32.20 3kit s LYS 69 CO 0.50 -0.45 -0.07 0.42 -0.36 0.00 0.00 175.35 175.39 3kit s ILE 70 N 0.37 3.67 -0.53 5.43 1.01 0.47 -4.96 121.20 126.67 3kit s ILE 70 Ca 0.62 -0.47 -0.19 0.00 0.00 0.00 0.00 60.65 60.61 3kit s ILE 70 Cb -0.41 -2.53 0.08 0.00 0.01 0.00 0.00 42.46 39.60 3kit s ILE 70 CO 0.39 0.57 0.63 -0.76 0.00 0.00 0.00 174.94 175.76 3kit s LEU 71 N -0.40 5.20 -0.63 2.97 1.43 -1.26 -1.18 118.68 124.80 3kit s LEU 71 Ca 0.06 -1.15 -0.18 0.00 -1.03 0.00 0.00 54.13 51.84 3kit s LEU 71 Cb -0.12 -2.37 0.13 0.00 0.03 0.00 0.00 46.19 43.85 3kit s LEU 71 CO 0.02 -0.94 0.69 0.68 0.23 0.00 0.00 176.35 177.03 3kit s VAL 72 N 2.54 5.00 0.08 -1.59 -7.23 0.30 -4.95 120.40 114.54 3kit s VAL 72 Ca 0.13 -1.34 0.05 0.00 -1.81 0.00 0.00 61.98 59.01 3kit s VAL 72 Cb -0.22 -4.47 -0.04 0.00 0.56 0.00 0.00 36.38 32.21 3kit s VAL 72 CO 0.09 -1.08 -0.02 -0.94 -0.31 0.00 0.00 175.10 172.84 3kit s SER 73 N 3.44 4.92 0.13 4.85 1.04 -1.26 -1.55 113.70 125.28 3kit s SER 73 Ca 0.12 -0.19 0.10 0.00 0.48 0.00 0.00 55.95 56.46 3kit s SER 73 Cb -0.22 -1.15 -0.04 0.00 0.10 0.00 0.00 66.02 64.71 3kit s SER 73 CO 0.02 0.19 -0.24 -0.54 0.98 0.00 0.00 173.24 173.65 3kit s LYS 74 N -2.20 1.32 -0.18 4.02 1.02 0.02 -4.99 119.74 118.76 3kit s LYS 74 Ca 0.24 -1.32 -0.09 0.00 0.02 0.00 0.00 55.97 54.82 3kit s LYS 74 Cb -0.12 -1.69 0.06 0.00 -0.52 0.00 0.00 37.83 35.57 3kit s LYS 74 CO 0.17 0.39 0.43 0.12 -0.92 0.00 0.00 175.35 175.53 3kit s PHE 75 N -1.25 -0.65 -0.19 3.18 2.19 -1.26 -2.13 117.98 117.86 3kit s PHE 75 Ca 0.13 1.36 0.01 0.00 0.33 0.00 0.00 56.93 58.76 3kit s PHE 75 Cb -0.09 0.29 0.03 0.00 -1.31 0.00 0.00 43.02 41.94 3kit s PHE 75 CO 0.06 -0.37 -0.17 0.15 1.83 0.00 0.00 175.22 176.72 3kit s LYS 76 N 1.57 2.68 1.01 10.12 1.02 -0.15 -5.03 119.74 130.95 3kit s LYS 76 Ca -0.09 -0.89 -0.13 0.00 0.02 0.00 0.00 55.97 54.89 3kit s LYS 76 Cb -0.09 -2.56 0.13 0.00 -0.52 0.00 0.00 37.83 34.80 3kit s LYS 76 CO -0.13 -0.30 0.70 0.00 -0.92 0.00 0.00 175.35 174.70 3kit n ALA 77 N 4.61 -2.30 -3.32 5.17 0.00 -1.26 -3.58 120.51 119.83 3kit n ALA 77 Ca -0.19 -0.80 -0.26 0.00 0.00 0.00 0.00 53.44 52.20 3kit n ALA 77 Cb 0.48 -1.93 -0.05 0.00 0.00 0.00 0.00 19.45 17.96 3kit n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kit n LYS 78 N -3.19 -0.86 0.00 0.00 5.02 -1.26 -4.56 118.16 113.30 3kit n LYS 78 Ca 0.07 0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 3kit n LYS 78 Cb 0.54 -2.89 0.00 0.00 -0.02 0.00 0.00 35.03 32.66 3kit n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3kit n VAL 79 N -2.65 0.00 -3.73 -0.18 3.14 -1.24 -5.03 118.33 108.64 3kit n VAL 79 Ca 0.07 0.00 -0.24 0.00 -2.96 0.00 0.00 64.34 61.21 3kit n VAL 79 Cb 0.28 0.37 0.04 0.00 -1.06 0.00 0.00 33.84 33.46 3kit n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kit n GLN 80 N 0.00 -5.60 -3.99 1.45 1.13 -1.26 -4.96 117.38 104.15 3kit n GLN 80 Ca 0.00 0.66 -0.33 0.00 -1.94 0.00 0.00 57.00 55.39 3kit n GLN 80 Cb 0.43 -5.42 -0.14 0.00 0.11 0.00 0.00 30.24 25.22 3kit n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3kit s TYR 81 N -3.49 3.39 0.04 1.08 6.14 -1.23 -5.04 117.35 118.24 3kit s TYR 81 Ca 0.28 -2.32 0.05 0.00 0.64 0.00 0.00 57.07 55.71 3kit s TYR 81 Cb -0.13 -2.28 -0.02 0.00 0.42 0.00 0.00 41.96 39.94 3kit s TYR 81 CO 0.80 -0.88 -0.13 1.03 0.64 0.00 0.00 175.55 177.01 3kit s ARG 82 N 1.11 0.87 -0.19 4.97 3.00 -1.26 -0.98 118.95 126.47 3kit s ARG 82 Ca -0.03 -0.77 -0.08 0.00 0.00 0.00 0.00 55.73 54.86 3kit s ARG 82 Cb -0.20 -0.86 0.08 0.00 0.00 0.00 0.00 34.95 33.97 3kit s ARG 82 CO -0.04 0.21 0.42 1.03 0.00 0.00 0.00 175.30 176.91 3kit s ARG 83 N -1.23 0.35 -0.17 3.54 1.81 -0.91 -4.98 118.95 117.36 3kit s ARG 83 Ca 0.00 0.97 -0.03 0.00 -1.72 0.00 0.00 55.73 54.95 3kit s ARG 83 Cb -0.08 0.23 -0.02 0.00 -0.45 0.00 0.00 34.95 34.63 3kit s ARG 83 CO 0.01 -0.22 -0.06 0.21 -0.68 0.00 0.00 175.30 174.56 3kit s LYS 84 N 2.27 3.51 -0.08 3.54 2.20 -1.26 -0.80 119.74 129.12 3kit s LYS 84 Ca -0.04 -0.59 0.02 0.00 -0.36 0.00 0.00 55.97 55.00 3kit s LYS 84 Cb -0.11 -2.89 0.02 0.00 -1.51 0.00 0.00 37.83 33.34 3kit s LYS 84 CO -0.13 0.09 -0.12 0.21 -0.36 0.00 0.00 175.35 175.05 3kit s LYS 85 N 0.73 1.71 -0.23 4.03 2.47 -0.60 -5.00 119.74 122.86 3kit s LYS 85 Ca -0.03 -0.39 -0.14 0.00 -1.56 0.00 0.00 55.97 53.85 3kit s LYS 85 Cb -0.15 -1.49 -0.04 0.00 -1.46 0.00 0.00 37.83 34.69 3kit s LYS 85 CO 0.02 -0.05 0.33 0.20 0.16 0.00 0.00 175.35 176.02 3kit s GLY 86 N 0.92 2.00 -0.06 5.54 0.00 -1.26 -0.54 107.32 113.93 3kit s GLY 86 Ca -0.10 -0.70 0.05 0.00 0.00 0.00 0.00 44.72 43.97 3kit s GLY 86 CO 0.01 0.76 -0.20 -1.58 0.00 0.00 0.00 173.10 172.08 3kit s HIS 87 N 1.46 2.06 -0.23 1.90 2.46 -0.33 -4.98 115.29 117.63 3kit s HIS 87 Ca 0.15 -0.65 -0.02 0.00 0.47 0.00 0.00 55.06 55.00 3kit s HIS 87 Cb -0.15 -1.38 0.07 0.00 -0.13 0.00 0.00 32.58 31.00 3kit s HIS 87 CO 0.08 -0.23 0.06 1.03 -2.47 0.00 0.00 174.74 173.21 3kit s ARG 88 N 0.06 0.64 -0.05 2.88 0.52 -1.26 -0.39 118.95 121.35 3kit s ARG 88 Ca -0.07 -0.60 -0.30 0.00 -0.52 0.00 0.00 55.73 54.25 3kit s ARG 88 Cb -0.13 -2.00 -0.03 0.00 0.52 0.00 0.00 34.95 33.30 3kit s ARG 88 CO 0.04 -0.76 1.15 -0.65 0.02 0.00 0.00 175.30 175.10 3kit s GLN 89 N 1.82 4.39 0.36 3.54 -1.52 -1.26 -4.70 119.66 122.29 3kit s GLN 89 Ca 0.02 1.62 -0.24 0.00 -1.95 0.00 0.00 55.36 54.81 3kit s GLN 89 Cb -0.17 -3.52 -0.10 0.00 -0.22 0.00 0.00 33.01 29.00 3kit s GLN 89 CO -0.15 -0.37 0.95 -1.25 -0.25 0.00 0.00 175.29 174.22 3kit s PRO 90 N 1.95 4.45 0.17 2.91 0.04 -1.26 -0.58 135.00 142.68 3kit s PRO 90 Ca 0.55 1.25 0.04 0.00 0.04 0.00 0.00 61.00 62.88 3kit s PRO 90 Cb -0.24 -2.57 -0.01 0.00 0.04 0.00 0.00 34.50 31.72 3kit s PRO 90 CO 0.23 0.16 0.14 2.48 0.04 0.00 0.00 177.00 180.04 3kit n TYR 91 N 0.11 -0.37 -3.66 0.56 4.11 -0.89 -3.88 117.16 113.13 3kit n TYR 91 Ca 0.04 -1.41 -0.09 0.00 -0.00 0.00 0.00 57.90 56.43 3kit n TYR 91 Cb 0.52 0.14 -0.10 0.00 -0.00 0.00 0.00 39.34 39.89 3kit n TYR 91 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 3kit s THR 92 N -2.66 -0.56 0.13 -3.48 -4.23 -1.25 -2.55 115.64 101.04 3kit s THR 92 Ca 0.19 0.17 -0.30 0.00 -1.18 0.00 0.00 61.69 60.58 3kit s THR 92 Cb 0.01 -0.63 -0.06 0.00 1.34 0.00 0.00 72.50 73.15 3kit s THR 92 CO 0.14 0.07 0.98 -1.61 -0.54 0.00 0.00 174.62 173.66 3kit s GLU 93 N 2.47 4.70 0.34 3.99 2.02 0.13 -2.99 118.70 129.35 3kit s GLU 93 Ca -0.02 1.49 0.07 0.00 0.02 0.00 0.00 54.97 56.52 3kit s GLU 93 Cb -0.12 -3.36 -0.07 0.00 0.10 0.00 0.00 34.13 30.69 3kit s GLU 93 CO -0.12 0.22 -0.03 -0.51 0.02 0.00 0.00 175.26 174.85 3kit s LEU 94 N -0.14 2.58 -0.07 1.80 1.43 -1.17 -0.34 118.68 122.76 3kit s LEU 94 Ca 0.47 -1.28 -0.01 0.00 -1.03 0.00 0.00 54.13 52.28 3kit s LEU 94 Cb -0.24 -0.74 0.03 0.00 0.03 0.00 0.00 46.19 45.27 3kit s LEU 94 CO 0.31 -0.39 -0.02 -0.22 0.23 0.00 0.00 176.35 176.26 3kit s LEU 95 N -3.56 0.79 -0.10 1.79 0.20 -0.13 -4.22 118.68 113.46 3kit s LEU 95 Ca 0.33 -0.12 -0.30 0.00 0.69 0.00 0.00 54.13 54.73 3kit s LEU 95 Cb 0.06 -0.49 -0.02 0.00 -0.43 0.00 0.00 46.19 45.30 3kit s LEU 95 CO 0.15 -0.16 1.17 -0.63 -0.29 0.00 0.00 176.35 176.60 3kit s ILE 96 N 1.75 4.37 -0.12 6.68 -1.09 -1.26 -0.23 121.20 131.30 3kit s ILE 96 Ca 0.02 1.67 -0.07 0.00 -2.23 0.00 0.00 60.65 60.05 3kit s ILE 96 Cb -0.13 -4.08 -0.02 0.00 -1.58 0.00 0.00 42.46 36.66 3kit s ILE 96 CO -0.05 -0.04 -0.13 0.11 -1.23 0.00 0.00 174.94 173.60 3kit h LYS 97 N 7.56 0.00 -3.60 2.79 1.79 0.86 -3.27 116.57 122.70 3kit h LYS 97 Ca -0.31 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 58.09 3kit h LYS 97 Cb 1.14 0.00 -0.13 0.00 -1.58 0.00 0.00 32.23 31.66 3kit h LYS 97 CO 0.90 0.00 -0.20 -1.83 -1.08 0.00 0.00 179.45 177.24 3kit s GLU 98 N -1.99 1.05 -0.69 3.15 -1.05 -1.12 -4.79 118.70 113.26 3kit s GLU 98 Ca -0.11 -0.89 0.03 0.00 -0.15 0.00 0.00 54.97 53.86 3kit s GLU 98 Cb 0.01 0.42 0.35 0.00 -0.44 0.00 0.00 34.13 34.47 3kit s GLU 98 CO 0.16 -0.39 1.27 0.44 0.95 0.00 0.00 175.26 177.68 3kit n ILE 99 N -0.18 3.80 -2.07 1.83 -0.00 -1.26 -0.98 119.36 120.50 3kit n ILE 99 Ca -0.14 -5.52 -0.31 0.00 -0.00 0.00 0.00 62.75 56.78 3kit n ILE 99 Cb 0.63 -1.41 -0.04 0.00 -0.00 0.00 0.00 39.64 38.82 3kit n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3kit s ARG 100 N -3.75 2.62 0.00 6.28 1.70 -1.21 -4.90 118.95 119.69 3kit s ARG 100 Ca 0.46 -0.04 0.00 0.00 -0.47 0.00 0.00 55.73 55.68 3kit s ARG 100 Cb 0.28 -4.85 0.00 0.00 -0.57 0.00 0.00 34.95 29.81 3kit s ARG 100 CO -0.16 -3.12 0.19 0.41 -1.08 0.00 0.00 175.30 171.54