#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knm n PHE 2 N 0.00 0.00 -1.45 2.03 7.35 -1.26 -3.79 117.46 120.34 3knm n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3knm n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 3knm n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3knm n ALA 3 N 0.00 -2.28 -3.21 3.13 0.00 -1.25 -3.80 120.51 113.10 3knm n ALA 3 Ca 0.00 0.36 -0.28 0.00 0.00 0.00 0.00 53.44 53.52 3knm n ALA 3 Cb 0.00 -1.22 -0.06 0.00 0.00 0.00 0.00 19.45 18.17 3knm n ALA 3 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3knm n ILE 4 N 0.46 2.84 -0.80 0.00 5.41 -1.26 -2.80 119.36 123.21 3knm n ILE 4 Ca 0.00 -5.41 -0.33 0.00 1.00 0.00 0.00 62.75 58.02 3knm n ILE 4 Cb 0.00 -1.83 0.12 0.00 -0.71 0.00 0.00 39.64 37.22 3knm n ILE 4 CO 0.00 0.00 0.00 0.55 0.00 0.00 0.00 176.55 177.10 3knm n VAL 5 N 0.45 0.08 -3.68 1.39 3.14 -1.12 -3.15 118.33 115.43 3knm n VAL 5 Ca 0.31 -0.18 -0.28 0.00 -2.96 0.00 0.00 64.34 61.23 3knm n VAL 5 Cb 0.40 -0.66 -0.16 0.00 -1.06 0.00 0.00 33.84 32.35 3knm n VAL 5 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 3knm s LYS 6 N -3.70 0.47 0.06 1.45 2.20 -1.24 -2.24 119.74 116.73 3knm s LYS 6 Ca 0.58 -0.43 0.02 0.00 -0.36 0.00 0.00 55.97 55.78 3knm s LYS 6 Cb -0.22 -1.92 -0.03 0.00 -1.51 0.00 0.00 37.83 34.15 3knm s LYS 6 CO 0.66 -0.73 -0.08 -0.08 -0.36 0.00 0.00 175.35 174.76 3knm s THR 7 N 1.92 0.60 -1.45 3.43 -1.32 -0.59 -4.75 115.64 113.48 3knm s THR 7 Ca 0.02 -1.33 -0.05 0.00 -1.21 0.00 0.00 61.69 59.12 3knm s THR 7 Cb -0.17 -0.93 0.01 0.00 -1.51 0.00 0.00 72.50 69.90 3knm s THR 7 CO -0.14 -0.52 0.67 0.61 -2.21 0.00 0.00 174.62 173.03 3knm n GLY 8 N 1.02 -0.46 2.39 6.08 0.00 -1.26 -2.40 105.19 110.56 3knm n GLY 8 Ca -0.20 0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.83 3knm n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knm n GLY 9 N -1.56 1.08 3.35 -0.02 0.00 -1.26 -4.97 105.19 101.81 3knm n GLY 9 Ca -0.09 -0.38 -0.10 0.00 0.00 0.00 0.00 46.02 45.45 3knm n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knm s LYS 10 N -2.64 1.13 0.20 1.61 1.02 -1.01 -5.18 119.74 114.88 3knm s LYS 10 Ca 0.00 -0.90 0.11 0.00 0.02 0.00 0.00 55.97 55.19 3knm s LYS 10 Cb 0.00 0.44 -0.04 0.00 -0.52 0.00 0.00 37.83 37.70 3knm s LYS 10 CO 0.00 -0.44 -0.20 -0.65 -0.92 0.00 0.00 175.35 173.15 3knm s GLN 11 N -3.87 1.68 0.06 1.68 -0.21 -1.26 -1.55 119.66 116.19 3knm s GLN 11 Ca 0.08 -1.49 -0.07 0.00 0.02 0.00 0.00 55.36 53.91 3knm s GLN 11 Cb 0.02 -1.92 -0.01 0.00 1.00 0.00 0.00 33.01 32.10 3knm s GLN 11 CO -0.07 0.40 0.13 0.71 -2.12 0.00 0.00 175.29 174.35 3knm s TYR 12 N -1.78 0.19 -0.51 0.91 2.02 -0.95 -5.01 117.35 112.21 3knm s TYR 12 Ca 0.23 -0.54 -0.12 0.00 -0.37 0.00 0.00 57.07 56.26 3knm s TYR 12 Cb -0.08 -0.12 0.13 0.00 -0.40 0.00 0.00 41.96 41.49 3knm s TYR 12 CO 0.12 -0.44 0.43 0.50 -1.57 0.00 0.00 175.55 174.59 3knm s ARG 13 N -3.16 2.74 -0.34 -0.62 3.52 -1.26 -2.81 118.95 117.02 3knm s ARG 13 Ca -0.00 -1.76 -0.12 0.00 -0.13 0.00 0.00 55.73 53.72 3knm s ARG 13 Cb 0.02 -4.11 -0.01 0.00 -1.56 0.00 0.00 34.95 29.29 3knm s ARG 13 CO -0.07 -1.26 0.22 0.14 -0.81 0.00 0.00 175.30 173.52 3knm s VAL 14 N 1.45 5.11 0.69 7.11 -7.23 -1.12 -5.03 120.40 121.38 3knm s VAL 14 Ca 0.05 -0.31 -0.08 0.00 -1.81 0.00 0.00 61.98 59.83 3knm s VAL 14 Cb -0.28 -3.64 0.15 0.00 0.56 0.00 0.00 36.38 33.17 3knm s VAL 14 CO 0.01 -0.02 0.94 -0.62 -0.31 0.00 0.00 175.10 175.10 3knm n GLU 15 N 5.08 -0.58 0.00 4.82 1.02 -1.26 -4.45 120.64 125.27 3knm n GLU 15 Ca -0.13 -1.83 0.00 0.00 -0.02 0.00 0.00 57.16 55.18 3knm n GLU 15 Cb 0.49 -0.85 0.00 0.00 -0.02 0.00 0.00 31.44 31.07 3knm n GLU 15 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3knm n PRO 16 N -2.90 0.00 -3.67 3.49 -0.02 -1.26 -4.41 135.00 126.24 3knm n PRO 16 Ca 0.13 0.10 -0.14 0.00 -2.02 0.00 0.00 63.50 61.58 3knm n PRO 16 Cb 0.46 -0.17 -0.13 0.00 -0.02 0.00 0.00 33.50 33.64 3knm n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3knm s GLY 17 N -0.60 -0.10 0.17 -1.23 0.00 -1.16 -3.48 107.32 100.92 3knm s GLY 17 Ca 0.00 0.90 0.00 0.00 0.00 0.00 0.00 44.72 45.62 3knm s GLY 17 CO 0.00 1.90 0.00 1.47 0.00 0.00 0.00 173.10 176.47 3knm n LEU 18 N 5.28 -1.56 -0.11 0.66 -0.00 -1.26 -4.82 117.00 115.19 3knm n LEU 18 Ca -0.07 0.45 0.00 0.00 -0.00 0.00 0.00 56.01 56.38 3knm n LEU 18 Cb 0.50 1.68 0.00 0.00 -0.00 0.00 0.00 43.42 45.60 3knm n LEU 18 CO 0.03 -0.01 0.00 1.17 -0.00 0.00 0.00 177.39 178.59 3knm n LYS 19 N -2.79 0.00 0.00 1.47 3.00 -1.26 -4.65 118.16 113.93 3knm n LYS 19 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 3knm n LYS 19 Cb 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 35.03 34.97 3knm n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3knm n LEU 20 N -0.12 0.00 -5.00 3.14 4.32 -1.26 -4.54 117.00 113.53 3knm n LEU 20 Ca 0.00 0.00 -0.18 0.00 -0.02 0.00 0.00 56.01 55.81 3knm n LEU 20 Cb 0.00 0.00 0.02 0.00 -1.62 0.00 0.00 43.42 41.82 3knm n LEU 20 CO 0.00 0.00 0.18 -0.13 -1.22 0.00 0.00 177.39 176.22 3knm s ARG 21 N 0.84 2.67 -0.46 3.23 3.00 -1.26 -2.45 118.95 124.52 3knm s ARG 21 Ca 0.00 -1.38 0.07 0.00 0.00 0.00 0.00 55.73 54.42 3knm s ARG 21 Cb 0.00 -2.68 0.29 0.00 0.00 0.00 0.00 34.95 32.56 3knm s ARG 21 CO 0.00 -0.40 0.98 1.33 0.00 0.00 0.00 175.30 177.21 3knm n VAL 22 N -1.90 -0.05 -2.46 3.52 0.24 -1.26 -4.81 118.33 111.61 3knm n VAL 22 Ca 0.09 -1.89 -0.02 0.00 -2.04 0.00 0.00 64.34 60.49 3knm n VAL 22 Cb 0.60 1.18 -0.01 0.00 -1.47 0.00 0.00 33.84 34.13 3knm n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3knm n GLU 23 N 0.83 -3.59 0.00 7.34 -0.58 -1.26 -4.61 120.64 118.77 3knm n GLU 23 Ca 0.09 2.67 0.00 0.00 -0.42 0.00 0.00 57.16 59.51 3knm n GLU 23 Cb 0.67 -3.55 0.00 0.00 -0.57 0.00 0.00 31.44 27.99 3knm n GLU 23 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3knm n LYS 24 N 1.94 0.00 -4.05 3.49 4.76 -1.26 -4.68 118.16 118.35 3knm n LYS 24 Ca -0.12 0.00 -0.32 0.00 -2.87 0.00 0.00 58.31 55.00 3knm n LYS 24 Cb 0.19 0.00 -0.16 0.00 -1.84 0.00 0.00 35.03 33.22 3knm n LYS 24 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3knm s LEU 25 N 0.00 2.69 -0.97 -0.35 1.43 -1.26 -4.99 118.68 115.23 3knm s LEU 25 Ca 0.00 -1.03 -0.26 0.00 -1.03 0.00 0.00 54.13 51.81 3knm s LEU 25 Cb 0.00 -1.41 -0.20 0.00 0.03 0.00 0.00 46.19 44.61 3knm s LEU 25 CO 0.00 -0.13 2.22 -0.67 0.23 0.00 0.00 176.35 178.00 3knm n ASP 26 N 4.57 1.45 -3.20 2.29 2.03 -1.26 -4.73 116.55 117.70 3knm n ASP 26 Ca -0.16 -2.10 0.00 0.00 0.52 0.00 0.00 54.79 53.05 3knm n ASP 26 Cb 0.46 -1.69 -0.01 0.00 -0.72 0.00 0.00 41.12 39.15 3knm n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3knm s ALA 27 N 16.30 -2.19 0.00 -1.67 0.00 -1.26 -5.15 121.76 127.78 3knm s ALA 27 Ca 0.85 0.43 0.00 0.00 0.00 0.00 0.00 51.96 53.25 3knm s ALA 27 Cb -0.08 -2.59 0.00 0.00 0.00 0.00 0.00 23.12 20.45 3knm s ALA 27 CO 0.15 -2.05 0.00 0.39 0.00 0.00 0.00 175.76 174.25 3knm n GLU 28 N 4.81 0.00 0.00 0.00 -0.58 -1.26 -4.64 120.64 118.96 3knm n GLU 28 Ca 0.08 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.82 3knm n GLU 28 Cb 0.55 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.42 3knm n GLU 28 CO 0.00 0.00 0.00 -2.30 -0.48 0.00 0.00 177.13 174.35 3knm n PRO 29 N 0.00 0.00 -0.75 3.49 -0.02 -1.26 -2.12 135.00 134.34 3knm n PRO 29 Ca 0.00 0.00 0.08 0.00 -2.02 0.00 0.00 63.50 61.56 3knm n PRO 29 Cb 0.00 0.00 0.36 0.00 -0.02 0.00 0.00 33.50 33.84 3knm n PRO 29 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3knm n GLY 30 N -0.50 3.26 2.45 -1.23 0.00 -1.25 -3.83 105.19 104.08 3knm n GLY 30 Ca 0.00 -0.95 -0.22 0.00 0.00 0.00 0.00 46.02 44.85 3knm n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knm n ALA 31 N 0.36 -3.38 -2.49 4.61 0.00 -0.90 -4.68 120.51 114.03 3knm n ALA 31 Ca 0.26 -1.17 -0.24 0.00 0.00 0.00 0.00 53.44 52.29 3knm n ALA 31 Cb 1.09 -0.10 -0.10 0.00 0.00 0.00 0.00 19.45 20.34 3knm n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3knm s THR 32 N -2.07 2.35 -0.11 0.00 2.01 -1.26 -2.23 115.64 114.33 3knm s THR 32 Ca 0.51 -2.33 -0.14 0.00 0.31 0.00 0.00 61.69 60.04 3knm s THR 32 Cb -0.07 -2.42 0.04 0.00 0.01 0.00 0.00 72.50 70.05 3knm s THR 32 CO 0.41 -0.33 0.38 0.68 -0.69 0.00 0.00 174.62 175.06 3knm s VAL 33 N -2.57 0.01 -0.11 3.82 -7.23 -0.59 -4.90 120.40 108.83 3knm s VAL 33 Ca 0.31 -0.11 -0.05 0.00 -1.81 0.00 0.00 61.98 60.31 3knm s VAL 33 Cb -0.02 -0.57 -0.04 0.00 0.56 0.00 0.00 36.38 36.31 3knm s VAL 33 CO 0.15 -0.06 0.09 -1.61 -0.31 0.00 0.00 175.10 173.36 3knm s GLU 34 N -0.19 3.32 -0.93 4.82 2.02 -1.26 -1.79 118.70 124.67 3knm s GLU 34 Ca -0.03 -0.24 -0.00 0.00 0.02 0.00 0.00 54.97 54.71 3knm s GLU 34 Cb -0.03 -3.05 0.31 0.00 0.10 0.00 0.00 34.13 31.45 3knm s GLU 34 CO 0.02 0.72 1.39 1.28 0.02 0.00 0.00 175.26 178.69 3knm n LEU 35 N 2.14 6.00 -0.66 1.80 7.99 0.85 -4.81 117.00 130.33 3knm n LEU 35 Ca -0.19 -5.36 0.51 0.00 -0.01 0.00 0.00 56.01 50.96 3knm n LEU 35 Cb 0.54 -1.06 0.80 0.00 -0.11 0.00 0.00 43.42 43.59 3knm n LEU 35 CO 0.30 1.93 1.45 -0.65 -1.51 0.00 0.00 177.39 178.91 3knm h PRO 36 N 4.61 0.00 -5.86 3.23 0.11 -1.85 -3.29 132.00 128.96 3knm h PRO 36 Ca 0.28 -0.00 -0.64 0.00 0.11 0.00 0.00 66.00 65.75 3knm h PRO 36 Cb 0.53 -0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.62 3knm h PRO 36 CO 1.15 0.00 1.47 1.33 -0.21 0.00 0.00 178.00 181.74 3knm n VAL 37 N -4.08 0.13 -3.67 3.15 0.24 -1.26 -4.66 118.33 108.18 3knm n VAL 37 Ca 0.43 -0.27 -0.11 0.00 -2.04 0.00 0.00 64.34 62.35 3knm n VAL 37 Cb 1.91 -1.58 -0.09 0.00 -1.47 0.00 0.00 33.84 32.61 3knm n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3knm s LEU 38 N 7.89 -0.38 -0.03 1.34 0.20 -1.25 -3.73 118.68 122.73 3knm s LEU 38 Ca 1.12 1.19 0.04 0.00 0.69 0.00 0.00 54.13 57.16 3knm s LEU 38 Cb -0.87 1.92 0.06 0.00 -0.43 0.00 0.00 46.19 46.88 3knm s LEU 38 CO 0.48 -0.21 0.91 0.18 -0.29 0.00 0.00 176.35 177.41 3knm n LEU 39 N 3.61 0.74 0.00 -0.68 4.32 -1.19 -1.95 117.00 121.85 3knm n LEU 39 Ca -0.18 -1.31 -0.00 0.00 -0.02 0.00 0.00 56.01 54.49 3knm n LEU 39 Cb 0.57 -0.09 0.00 0.00 -1.62 0.00 0.00 43.42 42.28 3knm n LEU 39 CO 0.05 0.32 0.23 0.18 -1.22 0.00 0.00 177.39 176.95 3knm n LEU 40 N -0.36 0.00 -3.48 2.23 4.77 -1.26 -4.36 117.00 114.54 3knm n LEU 40 Ca 0.03 -0.31 -0.14 0.00 -0.03 0.00 0.00 56.01 55.56 3knm n LEU 40 Cb 0.58 0.66 -0.04 0.00 -2.33 0.00 0.00 43.42 42.29 3knm n LEU 40 CO 0.00 -0.10 0.46 -0.83 -1.33 0.00 0.00 177.39 175.59 3knm s GLY 41 N -2.46 -0.57 0.00 -0.72 0.00 -1.26 -3.78 107.32 98.53 3knm s GLY 41 Ca 0.06 1.00 0.10 0.00 0.00 0.00 0.00 44.72 45.88 3knm s GLY 41 CO 0.01 0.60 1.31 0.61 0.00 0.00 0.00 173.10 175.63 3knm n GLY 42 N 0.30 -0.93 0.11 0.20 0.00 -1.25 -2.09 105.19 101.53 3knm n GLY 42 Ca -0.17 -0.06 0.03 0.00 0.00 0.00 0.00 46.02 45.82 3knm n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3knm n GLU 43 N -0.66 1.37 -0.87 1.61 -0.58 -1.26 -5.04 120.64 115.21 3knm n GLU 43 Ca 0.07 -1.53 0.00 0.00 -0.42 0.00 0.00 57.16 55.28 3knm n GLU 43 Cb 0.03 -0.96 0.00 0.00 -0.57 0.00 0.00 31.44 29.94 3knm n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3knm n LYS 44 N -0.59 -2.39 0.00 3.49 5.02 -0.89 -5.04 118.16 117.76 3knm n LYS 44 Ca 0.05 1.81 0.00 0.00 -2.02 0.00 0.00 58.31 58.15 3knm n LYS 44 Cb 0.49 -2.15 0.00 0.00 -0.02 0.00 0.00 35.03 33.35 3knm n LYS 44 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 3knm n THR 45 N -1.52 0.00 0.00 -0.18 -2.24 -1.26 -4.67 114.28 104.41 3knm n THR 45 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3knm n THR 45 Cb 0.13 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.36 3knm n THR 45 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 3knm n VAL 46 N 0.00 0.00 -2.50 2.28 3.14 -1.26 -4.60 118.33 115.39 3knm n VAL 46 Ca 0.00 0.00 -0.03 0.00 -2.96 0.00 0.00 64.34 61.35 3knm n VAL 46 Cb 0.01 0.00 0.06 0.00 -1.06 0.00 0.00 33.84 32.85 3knm n VAL 46 CO 0.00 0.00 0.00 1.33 -6.46 0.00 0.00 176.83 171.70 3knm n VAL 47 N 0.00 0.18 0.00 1.55 0.24 -1.26 -4.14 118.33 114.90 3knm n VAL 47 Ca 0.00 -1.00 0.00 0.00 -2.04 0.00 0.00 64.34 61.30 3knm n VAL 47 Cb 0.00 0.91 0.00 0.00 -1.47 0.00 0.00 33.84 33.28 3knm n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3knm n GLY 48 N -0.84 0.00 3.80 7.63 0.00 -1.26 -2.45 105.19 112.08 3knm n GLY 48 Ca -0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.49 3knm n GLY 48 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3knm s THR 49 N 0.00 5.10 0.00 2.61 2.01 -1.26 -4.92 115.64 119.18 3knm s THR 49 Ca 0.00 0.81 0.00 0.00 0.31 0.00 0.00 61.69 62.81 3knm s THR 49 Cb 0.00 -3.71 0.00 0.00 0.01 0.00 0.00 72.50 68.80 3knm s THR 49 CO 0.00 0.51 0.00 -2.65 -0.69 0.00 0.00 174.62 171.79 3knm n PRO 50 N 2.37 0.00 -2.27 4.92 -0.01 -1.03 -4.58 135.00 134.39 3knm n PRO 50 Ca -0.13 0.00 -0.12 0.00 -0.01 0.00 0.00 63.50 63.24 3knm n PRO 50 Cb 0.52 0.00 0.04 0.00 -0.01 0.00 0.00 33.50 34.05 3knm n PRO 50 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 175.50 175.77 3knm n VAL 51 N 0.00 0.00 -5.21 -1.45 0.31 -1.25 -4.64 118.33 106.09 3knm n VAL 51 Ca 0.00 -1.24 -0.31 0.00 -0.01 0.00 0.00 64.34 62.78 3knm n VAL 51 Cb 0.00 -0.68 -0.16 0.00 -0.91 0.00 0.00 33.84 32.08 3knm n VAL 51 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3knm s VAL 52 N -1.31 1.97 0.00 2.52 -7.23 -0.82 -4.48 120.40 111.04 3knm s VAL 52 Ca 0.39 -1.02 0.00 0.00 -1.81 0.00 0.00 61.98 59.54 3knm s VAL 52 Cb -0.03 -1.66 0.00 0.00 0.56 0.00 0.00 36.38 35.25 3knm s VAL 52 CO 0.25 0.55 0.10 -0.62 -0.31 0.00 0.00 175.10 175.07 3knm n GLU 53 N 2.93 0.00 -0.14 4.82 1.02 -1.26 -4.10 120.64 123.91 3knm n GLU 53 Ca -0.17 0.00 -0.01 0.00 -0.02 0.00 0.00 57.16 56.96 3knm n GLU 53 Cb 0.52 -0.54 -0.01 0.00 -0.02 0.00 0.00 31.44 31.39 3knm n GLU 53 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3knm n GLY 54 N 0.36 1.06 3.04 0.62 0.00 -1.26 -4.70 105.19 104.31 3knm n GLY 54 Ca 0.00 -0.05 -0.10 0.00 0.00 0.00 0.00 46.02 45.87 3knm n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knm s ALA 55 N 1.74 -0.02 -0.29 4.61 0.00 -1.26 -4.23 121.76 122.31 3knm s ALA 55 Ca 0.03 -0.47 -0.16 0.00 0.00 0.00 0.00 51.96 51.36 3knm s ALA 55 Cb 0.01 0.15 0.16 0.00 0.00 0.00 0.00 23.12 23.45 3knm s ALA 55 CO 0.00 -0.20 1.05 -1.54 0.00 0.00 0.00 175.76 175.07 3knm s SER 56 N -1.56 -0.42 0.09 0.00 1.04 0.17 -4.74 113.70 108.29 3knm s SER 56 Ca -0.14 0.64 -0.26 0.00 0.48 0.00 0.00 55.95 56.67 3knm s SER 56 Cb -0.08 1.29 -0.06 0.00 0.10 0.00 0.00 66.02 67.27 3knm s SER 56 CO -0.01 -0.10 0.81 0.68 0.98 0.00 0.00 173.24 175.60 3knm s VAL 57 N 1.63 4.58 -0.37 5.02 -7.23 -1.24 -2.90 120.40 119.89 3knm s VAL 57 Ca -0.07 1.74 -0.07 0.00 -1.81 0.00 0.00 61.98 61.78 3knm s VAL 57 Cb -0.04 -4.17 0.06 0.00 0.56 0.00 0.00 36.38 32.79 3knm s VAL 57 CO -0.15 0.40 0.16 -0.69 -0.31 0.00 0.00 175.10 174.52 3knm s VAL 58 N -0.34 3.93 0.16 1.32 1.01 0.72 -0.10 120.40 127.09 3knm s VAL 58 Ca 0.39 -1.26 0.06 0.00 0.00 0.00 0.00 61.98 61.17 3knm s VAL 58 Cb -0.22 -3.31 -0.04 0.00 0.00 0.00 0.00 36.38 32.81 3knm s VAL 58 CO 0.25 -0.32 0.05 0.00 0.00 0.00 0.00 175.10 175.09 3knm s ALA 59 N 1.40 3.36 -0.19 5.51 0.00 -0.74 0.36 121.76 131.45 3knm s ALA 59 Ca 0.01 -1.26 -0.00 0.00 0.00 0.00 0.00 51.96 50.70 3knm s ALA 59 Cb -0.21 -1.17 0.02 0.00 0.00 0.00 0.00 23.12 21.76 3knm s ALA 59 CO 0.02 0.53 -0.16 -2.00 0.00 0.00 0.00 175.76 174.15 3knm s GLU 60 N -2.89 3.04 0.23 0.00 2.12 0.24 -1.54 118.70 119.91 3knm s GLU 60 Ca 0.29 -0.81 -0.31 0.00 0.36 0.00 0.00 54.97 54.49 3knm s GLU 60 Cb -0.10 -2.69 -0.12 0.00 0.26 0.00 0.00 34.13 31.48 3knm s GLU 60 CO 0.20 -0.23 1.69 0.54 -0.54 0.00 0.00 175.26 176.93 3knm s VAL 61 N 1.33 2.03 -0.20 3.70 0.11 -0.95 -1.31 120.40 125.10 3knm s VAL 61 Ca 0.05 0.02 -0.13 0.00 -2.93 0.00 0.00 61.98 58.99 3knm s VAL 61 Cb -0.14 -3.01 -0.19 0.00 -1.53 0.00 0.00 36.38 31.51 3knm s VAL 61 CO -0.10 0.00 0.09 0.18 -3.33 0.00 0.00 175.10 171.93 3knm n LEU 62 N 3.51 2.23 0.00 2.54 7.99 -0.67 -3.96 117.00 128.64 3knm n LEU 62 Ca 0.14 0.28 -0.01 0.00 -0.01 0.00 0.00 56.01 56.41 3knm n LEU 62 Cb 0.36 -0.97 0.01 0.00 -0.11 0.00 0.00 43.42 42.70 3knm n LEU 62 CO 0.64 0.58 0.51 0.61 -1.51 0.00 0.00 177.39 178.22 3knm n GLY 63 N 1.65 0.75 3.18 -0.72 0.00 -1.16 -4.55 105.19 104.34 3knm n GLY 63 Ca -0.38 -1.02 -0.30 0.00 0.00 0.00 0.00 46.02 44.32 3knm n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3knm s HIS 64 N -3.40 2.26 0.07 1.61 3.76 -1.26 -3.01 115.29 115.32 3knm s HIS 64 Ca 0.14 -0.88 -0.06 0.00 -0.15 0.00 0.00 55.06 54.11 3knm s HIS 64 Cb -0.01 -1.53 -0.01 0.00 1.11 0.00 0.00 32.58 32.14 3knm s HIS 64 CO 0.02 -0.36 0.12 0.20 -0.85 0.00 0.00 174.74 173.87 3knm s GLY 65 N 0.35 0.20 0.52 -2.22 0.00 -0.92 -5.00 107.32 100.24 3knm s GLY 65 Ca -0.16 -0.74 -0.04 0.00 0.00 0.00 0.00 44.72 43.78 3knm s GLY 65 CO 0.07 -0.90 0.70 0.54 0.00 0.00 0.00 173.10 173.52 3knm n ARG 66 N 0.17 -0.18 -4.07 2.90 1.74 -1.26 0.78 116.66 116.73 3knm n ARG 66 Ca -0.16 -1.57 -0.22 0.00 -0.77 0.00 0.00 57.85 55.13 3knm n ARG 66 Cb 0.61 -0.57 -0.17 0.00 -1.02 0.00 0.00 32.46 31.31 3knm n ARG 66 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 3knm s GLY 67 N -4.36 0.55 0.00 -0.13 0.00 -0.56 -4.73 107.32 98.10 3knm s GLY 67 Ca 0.44 -0.19 0.00 0.00 0.00 0.00 0.00 44.72 44.97 3knm s GLY 67 CO 0.30 0.64 0.00 1.17 0.00 0.00 0.00 173.10 175.20 3knm n LYS 68 N 4.44 0.00 -1.10 2.90 3.00 -1.26 -3.80 118.16 122.34 3knm n LYS 68 Ca -0.18 0.00 -0.37 0.00 -0.00 0.00 0.00 58.31 57.76 3knm n LYS 68 Cb 0.51 0.00 0.03 0.00 0.00 0.00 0.00 35.03 35.56 3knm n LYS 68 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 3knm n LYS 69 N 0.00 0.00 -3.67 1.64 4.81 -1.26 -4.80 118.16 114.87 3knm n LYS 69 Ca 0.00 0.00 -0.18 0.00 -0.87 0.00 0.00 58.31 57.26 3knm n LYS 69 Cb 0.00 -0.99 -0.17 0.00 0.02 0.00 0.00 35.03 33.90 3knm n LYS 69 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3knm s ILE 70 N -1.97 -0.18 -0.31 3.15 1.01 -1.05 -4.94 121.20 116.91 3knm s ILE 70 Ca 0.47 0.38 -0.29 0.00 0.00 0.00 0.00 60.65 61.22 3knm s ILE 70 Cb -0.32 -0.22 0.01 0.00 0.01 0.00 0.00 42.46 41.94 3knm s ILE 70 CO 0.74 0.16 1.05 -0.76 0.00 0.00 0.00 174.94 176.13 3knm s LEU 71 N 2.18 3.97 -0.53 2.97 1.43 -1.26 -2.05 118.68 125.38 3knm s LEU 71 Ca 0.03 1.06 -0.16 0.00 -1.03 0.00 0.00 54.13 54.04 3knm s LEU 71 Cb -0.12 -3.50 0.13 0.00 0.03 0.00 0.00 46.19 42.72 3knm s LEU 71 CO -0.04 -0.83 0.49 -0.69 0.23 0.00 0.00 176.35 175.50 3knm s VAL 72 N 3.54 5.16 -0.14 -1.59 1.01 -0.39 -4.94 120.40 123.04 3knm s VAL 72 Ca 0.44 -1.51 -0.03 0.00 0.00 0.00 0.00 61.98 60.89 3knm s VAL 72 Cb -0.13 -4.30 -0.03 0.00 0.00 0.00 0.00 36.38 31.92 3knm s VAL 72 CO 0.14 -0.86 -0.05 -0.94 0.00 0.00 0.00 175.10 173.39 3knm s SER 73 N 3.53 4.74 -0.11 3.32 1.04 -1.26 -0.91 113.70 124.05 3knm s SER 73 Ca 0.03 -0.12 -0.00 0.00 0.48 0.00 0.00 55.95 56.34 3knm s SER 73 Cb -0.30 -1.70 -0.02 0.00 0.10 0.00 0.00 66.02 64.10 3knm s SER 73 CO 0.03 0.20 -0.10 -0.54 0.98 0.00 0.00 173.24 173.81 3knm s LYS 74 N 0.19 3.22 -0.05 4.02 1.02 0.76 -4.93 119.74 123.97 3knm s LYS 74 Ca -0.02 -0.62 -0.02 0.00 0.02 0.00 0.00 55.97 55.33 3knm s LYS 74 Cb -0.14 -2.66 0.03 0.00 -0.52 0.00 0.00 37.83 34.55 3knm s LYS 74 CO 0.03 0.36 0.09 0.12 -0.92 0.00 0.00 175.35 175.03 3knm s PHE 75 N -0.02 -0.04 -0.19 3.18 2.19 -1.25 0.32 117.98 122.17 3knm s PHE 75 Ca -0.02 0.32 -0.01 0.00 0.33 0.00 0.00 56.93 57.55 3knm s PHE 75 Cb -0.14 -0.27 0.00 0.00 -1.31 0.00 0.00 43.02 41.31 3knm s PHE 75 CO 0.03 -0.16 -0.12 0.15 1.83 0.00 0.00 175.22 176.95 3knm s LYS 76 N 1.58 3.20 0.78 10.12 1.02 0.89 -5.00 119.74 132.32 3knm s LYS 76 Ca -0.04 -0.73 -0.14 0.00 0.02 0.00 0.00 55.97 55.08 3knm s LYS 76 Cb -0.12 -2.77 0.05 0.00 -0.52 0.00 0.00 37.83 34.46 3knm s LYS 76 CO -0.04 -0.17 1.07 0.00 -0.92 0.00 0.00 175.35 175.29 3knm n ALA 77 N 4.61 -0.22 -4.01 5.17 0.00 -1.26 -3.58 120.51 121.22 3knm n ALA 77 Ca -0.19 -0.29 -0.36 0.00 0.00 0.00 0.00 53.44 52.60 3knm n ALA 77 Cb 0.51 -2.18 0.01 0.00 0.00 0.00 0.00 19.45 17.80 3knm n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3knm n LYS 78 N -2.63 -0.40 0.00 0.00 5.02 -1.26 -4.68 118.16 114.21 3knm n LYS 78 Ca 0.13 -0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.32 3knm n LYS 78 Cb 0.50 -1.58 0.00 0.00 -0.02 0.00 0.00 35.03 33.93 3knm n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3knm n VAL 79 N -4.06 0.00 -2.47 -0.18 3.14 -1.25 -5.02 118.33 108.49 3knm n VAL 79 Ca -0.08 0.00 -0.09 0.00 -2.96 0.00 0.00 64.34 61.21 3knm n VAL 79 Cb 0.42 0.00 0.01 0.00 -1.06 0.00 0.00 33.84 33.21 3knm n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3knm n GLN 80 N 0.00 -1.67 -3.63 1.45 1.13 -1.26 -5.01 117.38 108.39 3knm n GLN 80 Ca 0.00 0.38 -0.40 0.00 -1.94 0.00 0.00 57.00 55.04 3knm n GLN 80 Cb 0.06 -4.17 -0.10 0.00 0.11 0.00 0.00 30.24 26.14 3knm n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3knm s TYR 81 N -2.70 3.39 -0.03 1.08 6.14 -1.23 -5.02 117.35 118.98 3knm s TYR 81 Ca 0.09 -1.75 0.02 0.00 0.64 0.00 0.00 57.07 56.07 3knm s TYR 81 Cb -0.04 -3.10 0.01 0.00 0.42 0.00 0.00 41.96 39.25 3knm s TYR 81 CO 0.12 -0.90 -0.08 1.03 0.64 0.00 0.00 175.55 176.35 3knm s ARG 82 N 1.36 0.93 -0.06 4.97 3.00 -1.25 -0.08 118.95 127.82 3knm s ARG 82 Ca 0.04 -0.27 -0.04 0.00 0.00 0.00 0.00 55.73 55.46 3knm s ARG 82 Cb -0.24 -0.87 0.03 0.00 0.00 0.00 0.00 34.95 33.87 3knm s ARG 82 CO 0.00 0.09 0.14 1.03 0.00 0.00 0.00 175.30 176.56 3knm s ARG 83 N 0.27 0.12 -0.17 3.54 1.81 0.15 -4.94 118.95 119.73 3knm s ARG 83 Ca -0.04 0.28 -0.00 0.00 -1.72 0.00 0.00 55.73 54.24 3knm s ARG 83 Cb -0.09 -0.05 0.00 0.00 -0.45 0.00 0.00 34.95 34.36 3knm s ARG 83 CO 0.00 -0.09 -0.14 0.21 -0.68 0.00 0.00 175.30 174.60 3knm s LYS 84 N 0.62 3.21 0.04 3.54 2.20 -1.26 -0.17 119.74 127.92 3knm s LYS 84 Ca -0.05 -0.74 0.07 0.00 -0.36 0.00 0.00 55.97 54.89 3knm s LYS 84 Cb -0.06 -2.67 -0.02 0.00 -1.51 0.00 0.00 37.83 33.56 3knm s LYS 84 CO -0.03 -0.04 -0.21 0.21 -0.36 0.00 0.00 175.35 174.92 3knm s LYS 85 N 0.97 1.42 -0.29 4.03 2.47 -0.09 -4.98 119.74 123.27 3knm s LYS 85 Ca -0.02 -0.93 -0.03 0.00 -1.56 0.00 0.00 55.97 53.43 3knm s LYS 85 Cb -0.15 -1.52 0.04 0.00 -1.46 0.00 0.00 37.83 34.74 3knm s LYS 85 CO -0.02 0.39 0.00 0.20 0.16 0.00 0.00 175.35 176.08 3knm s GLY 86 N -1.13 1.74 -0.30 5.54 0.00 -1.26 -1.26 107.32 110.64 3knm s GLY 86 Ca 0.08 -1.66 0.03 0.00 0.00 0.00 0.00 44.72 43.16 3knm s GLY 86 CO 0.02 0.66 -0.02 -1.58 0.00 0.00 0.00 173.10 172.17 3knm s HIS 87 N 1.31 3.52 -0.39 1.90 2.46 -0.87 -4.92 115.29 118.29 3knm s HIS 87 Ca -0.03 -2.64 -0.08 0.00 0.47 0.00 0.00 55.06 52.78 3knm s HIS 87 Cb -0.19 -2.45 0.06 0.00 -0.13 0.00 0.00 32.58 29.87 3knm s HIS 87 CO -0.01 -0.91 0.20 1.03 -2.47 0.00 0.00 174.74 172.58 3knm s ARG 88 N 1.01 2.61 0.02 2.88 0.52 -1.26 -2.51 118.95 122.22 3knm s ARG 88 Ca 0.01 -1.34 -0.30 0.00 -0.52 0.00 0.00 55.73 53.59 3knm s ARG 88 Cb -0.20 -3.66 -0.04 0.00 0.52 0.00 0.00 34.95 31.58 3knm s ARG 88 CO -0.06 -0.83 0.97 -0.65 0.02 0.00 0.00 175.30 174.75 3knm s GLN 89 N 1.42 4.58 0.82 3.54 -1.52 -1.25 -4.45 119.66 122.80 3knm s GLN 89 Ca 0.02 1.42 -0.11 0.00 -1.95 0.00 0.00 55.36 54.73 3knm s GLN 89 Cb -0.21 -3.44 0.08 0.00 -0.22 0.00 0.00 33.01 29.21 3knm s GLN 89 CO 0.03 0.00 1.09 -1.25 -0.25 0.00 0.00 175.29 174.91 3knm s PRO 90 N 0.82 1.93 0.31 2.91 0.04 -1.26 -1.49 135.00 138.25 3knm s PRO 90 Ca 0.51 0.79 -0.06 0.00 0.04 0.00 0.00 61.00 62.28 3knm s PRO 90 Cb -0.21 -1.89 0.02 0.00 0.04 0.00 0.00 34.50 32.46 3knm s PRO 90 CO 0.28 -1.77 0.51 2.48 0.04 0.00 0.00 177.00 178.55 3knm n TYR 91 N -3.56 -1.64 -3.07 0.56 0.18 0.23 -4.24 117.16 105.63 3knm n TYR 91 Ca 0.07 -1.82 -0.17 0.00 1.88 0.00 0.00 57.90 57.86 3knm n TYR 91 Cb 0.55 0.59 -0.01 0.00 -0.38 0.00 0.00 39.34 40.09 3knm n TYR 91 CO 0.00 0.00 0.00 0.25 -2.08 0.00 0.00 176.86 175.03 3knm n THR 92 N -0.47 -0.27 -0.64 -3.48 -2.24 -1.26 -2.17 114.28 103.75 3knm n THR 92 Ca -0.03 -3.61 -0.23 0.00 -2.27 0.00 0.00 64.05 57.92 3knm n THR 92 Cb 0.50 -0.25 -0.06 0.00 -2.10 0.00 0.00 70.33 68.41 3knm n THR 92 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 3knm n GLU 93 N 0.74 0.00 -3.28 -0.78 2.13 -1.16 -4.12 120.64 114.16 3knm n GLU 93 Ca 0.19 0.00 -0.18 0.00 0.66 0.00 0.00 57.16 57.83 3knm n GLU 93 Cb 0.63 -0.69 -0.00 0.00 0.27 0.00 0.00 31.44 31.65 3knm n GLU 93 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 3knm s LEU 94 N 3.50 3.78 -0.12 4.31 1.43 -1.03 -1.67 118.68 128.88 3knm s LEU 94 Ca 0.59 -0.34 -0.02 0.00 -1.03 0.00 0.00 54.13 53.33 3knm s LEU 94 Cb -0.63 -2.64 0.04 0.00 0.03 0.00 0.00 46.19 42.99 3knm s LEU 94 CO 0.26 -0.59 0.01 -0.22 0.23 0.00 0.00 176.35 176.04 3knm s LEU 95 N -4.24 0.88 -0.10 1.79 1.98 -0.43 -4.40 118.68 114.16 3knm s LEU 95 Ca 0.50 -0.40 -0.29 0.00 -2.89 0.00 0.00 54.13 51.04 3knm s LEU 95 Cb -0.09 -0.54 -0.05 0.00 0.66 0.00 0.00 46.19 46.17 3knm s LEU 95 CO 0.32 -0.23 1.70 -0.63 -1.89 0.00 0.00 176.35 175.61 3knm s ILE 96 N 1.90 3.54 -0.20 6.68 -1.09 -1.26 0.80 121.20 131.57 3knm s ILE 96 Ca 0.03 0.63 -0.16 0.00 -2.23 0.00 0.00 60.65 58.92 3knm s ILE 96 Cb -0.14 -3.46 -0.12 0.00 -1.58 0.00 0.00 42.46 37.16 3knm s ILE 96 CO -0.07 -0.11 -0.05 0.29 -1.23 0.00 0.00 174.94 173.77 3knm n LYS 97 N 7.39 0.53 -3.56 2.79 4.76 0.16 -3.00 118.16 127.22 3knm n LYS 97 Ca 0.19 0.48 -0.11 0.00 -2.87 0.00 0.00 58.31 55.99 3knm n LYS 97 Cb 0.43 -1.66 -0.04 0.00 -1.84 0.00 0.00 35.03 31.93 3knm n LYS 97 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 3knm s GLU 98 N -2.40 1.16 -0.63 1.97 -1.05 -1.00 -4.71 118.70 112.03 3knm s GLU 98 Ca -0.26 -0.63 0.05 0.00 -0.15 0.00 0.00 54.97 53.98 3knm s GLU 98 Cb 0.06 0.52 0.30 0.00 -0.44 0.00 0.00 34.13 34.57 3knm s GLU 98 CO 0.45 -0.48 0.92 0.44 0.95 0.00 0.00 175.26 177.54 3knm n ILE 99 N -0.29 2.99 -2.05 1.83 -0.00 -1.26 -0.20 119.36 120.38 3knm n ILE 99 Ca -0.16 -5.47 -0.42 0.00 -0.00 0.00 0.00 62.75 56.69 3knm n ILE 99 Cb 0.64 -1.70 -0.03 0.00 -0.00 0.00 0.00 39.64 38.56 3knm n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3knm s ARG 100 N -3.11 4.22 0.00 6.28 1.70 -1.14 -4.80 118.95 122.09 3knm s ARG 100 Ca 0.45 2.16 0.00 0.00 -0.47 0.00 0.00 55.73 57.87 3knm s ARG 100 Cb 0.22 -3.72 0.00 0.00 -0.57 0.00 0.00 34.95 30.88 3knm s ARG 100 CO -0.08 -0.72 0.00 0.41 -1.08 0.00 0.00 175.30 173.83