#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knb n GLY 11 N 0.00 -0.99 3.33 1.69 0.00 -1.26 -4.95 105.19 103.01 3knb n GLY 11 Ca 0.00 -1.65 -0.14 0.00 0.00 0.00 0.00 46.02 44.24 3knb n GLY 11 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3knb s SER 12 N -1.90 -0.40 0.82 1.61 1.04 -0.14 -4.93 113.70 109.80 3knb s SER 12 Ca 0.00 0.61 -0.11 0.00 0.48 0.00 0.00 55.95 56.93 3knb s SER 12 Cb 0.00 0.67 0.08 0.00 0.10 0.00 0.00 66.02 66.87 3knb s SER 12 CO 0.00 -0.31 1.10 -2.16 0.98 0.00 0.00 173.24 172.84 3knb s PRO 13 N -0.47 1.89 0.49 4.02 0.04 -1.26 -1.15 135.00 138.55 3knb s PRO 13 Ca -0.06 1.13 -0.23 0.00 0.04 0.00 0.00 61.00 61.87 3knb s PRO 13 Cb -0.03 -1.86 -0.07 0.00 0.04 0.00 0.00 34.50 32.58 3knb s PRO 13 CO 0.03 -1.89 1.32 -2.14 0.04 0.00 0.00 177.00 174.36 3knb s PRO 14 N -4.88 3.51 0.13 0.56 0.02 -1.26 -4.49 135.00 128.58 3knb s PRO 14 Ca 0.62 2.15 -0.12 0.00 0.02 0.00 0.00 61.00 63.67 3knb s PRO 14 Cb -0.18 -2.44 0.01 0.00 0.02 0.00 0.00 34.50 31.91 3knb s PRO 14 CO 0.57 -0.87 0.31 0.00 -0.33 0.00 0.00 177.00 176.68 3knb s PHE 16 N -3.88 3.22 0.06 0.00 0.08 -1.26 -0.76 117.98 115.45 3knb s PHE 16 Ca 0.08 -0.13 -0.16 0.00 0.12 0.00 0.00 56.93 56.84 3knb s PHE 16 Cb 0.03 -2.51 -0.18 0.00 -0.57 0.00 0.00 43.02 39.78 3knb s PHE 16 CO -0.07 -0.36 1.24 1.25 -0.10 0.00 0.00 175.22 177.18 3knb h LEU 17 N 8.54 0.74 -8.01 -0.37 5.85 -1.15 -3.44 115.31 117.47 3knb h LEU 17 Ca -0.31 -0.66 -0.57 0.00 0.84 0.00 0.00 57.88 57.18 3knb h LEU 17 Cb 1.16 -0.22 -0.34 0.00 0.37 0.00 0.00 40.66 41.62 3knb h LEU 17 CO 0.64 1.29 -0.83 -0.60 -0.34 0.00 0.00 178.44 178.59 3knb s ARG 18 N -3.62 2.12 0.12 1.25 3.52 -1.01 -4.94 118.95 116.38 3knb s ARG 18 Ca -0.12 -0.53 -0.19 0.00 -0.13 0.00 0.00 55.73 54.76 3knb s ARG 18 Cb 0.06 -1.79 -0.07 0.00 -1.56 0.00 0.00 34.95 31.60 3knb s ARG 18 CO 0.86 -0.04 0.60 0.12 -0.81 0.00 0.00 175.30 176.03 3knb s PHE 19 N 0.90 3.75 -0.46 5.12 5.36 -1.26 -1.53 117.98 129.85 3knb s PHE 19 Ca -0.09 1.26 -0.28 0.00 -0.96 0.00 0.00 56.93 56.87 3knb s PHE 19 Cb -0.15 -2.50 -0.01 0.00 -0.34 0.00 0.00 43.02 40.02 3knb s PHE 19 CO 0.00 0.51 1.66 -1.25 -1.46 0.00 0.00 175.22 174.69 3knb s PRO 20 N -1.43 3.19 0.50 10.12 0.04 -1.23 -4.78 135.00 141.42 3knb s PRO 20 Ca 0.33 0.93 -0.14 0.00 0.04 0.00 0.00 61.00 62.16 3knb s PRO 20 Cb -0.18 -4.20 -0.07 0.00 0.04 0.00 0.00 34.50 30.09 3knb s PRO 20 CO 0.20 -2.04 0.93 1.03 0.04 0.00 0.00 177.00 177.16 3knb s ARG 21 N 5.84 3.84 0.64 4.56 1.81 -1.26 -4.61 118.95 129.77 3knb s ARG 21 Ca 0.67 0.78 -0.18 0.00 -1.72 0.00 0.00 55.73 55.29 3knb s ARG 21 Cb -0.16 -2.20 -0.01 0.00 -0.45 0.00 0.00 34.95 32.13 3knb s ARG 21 CO 0.28 -0.26 1.25 -1.25 -0.68 0.00 0.00 175.30 174.65 3knb s PRO 22 N -4.21 2.61 -0.01 3.54 0.04 -1.26 -4.78 135.00 130.93 3knb s PRO 22 Ca 0.56 1.93 0.07 0.00 0.04 0.00 0.00 61.00 63.60 3knb s PRO 22 Cb -0.10 -1.87 -0.02 0.00 0.04 0.00 0.00 34.50 32.55 3knb s PRO 22 CO 0.35 -1.51 -0.22 0.14 0.04 0.00 0.00 177.00 175.80 3knb s VAL 23 N -1.57 1.75 -0.17 -0.36 -7.23 -0.77 -5.00 120.40 107.05 3knb s VAL 23 Ca 0.79 -0.96 0.01 0.00 -1.81 0.00 0.00 61.98 60.02 3knb s VAL 23 Cb -0.34 -1.45 0.02 0.00 0.56 0.00 0.00 36.38 35.17 3knb s VAL 23 CO 0.38 0.48 -0.20 -0.13 -0.31 0.00 0.00 175.10 175.32 3knb s ARG 24 N -0.55 2.97 0.01 4.82 0.52 -1.26 -1.02 118.95 124.45 3knb s ARG 24 Ca 0.09 -0.83 -0.00 0.00 -0.52 0.00 0.00 55.73 54.46 3knb s ARG 24 Cb -0.09 -2.51 -0.01 0.00 0.52 0.00 0.00 34.95 32.87 3knb s ARG 24 CO -0.01 -0.15 -0.00 0.54 0.02 0.00 0.00 175.30 175.70 3knb s VAL 25 N 1.14 0.04 0.33 3.52 0.11 -0.33 -5.00 120.40 120.22 3knb s VAL 25 Ca 0.01 -0.33 -0.27 0.00 -2.93 0.00 0.00 61.98 58.46 3knb s VAL 25 Cb -0.14 -0.11 -0.09 0.00 -1.53 0.00 0.00 36.38 34.51 3knb s VAL 25 CO -0.09 -0.18 1.07 0.54 -3.33 0.00 0.00 175.10 173.11 3knb s VAL 26 N -0.53 3.60 0.05 2.04 0.11 -1.26 -0.95 120.40 123.45 3knb s VAL 26 Ca -0.06 1.43 -0.36 0.00 -2.93 0.00 0.00 61.98 60.07 3knb s VAL 26 Cb -0.04 -3.84 -0.15 0.00 -1.53 0.00 0.00 36.38 30.82 3knb s VAL 26 CO -0.00 0.21 1.56 -0.24 -3.33 0.00 0.00 175.10 173.29 3knb n SER 27 N 0.63 2.54 0.00 3.54 2.88 0.51 -1.32 113.62 122.39 3knb n SER 27 Ca 0.02 1.08 0.00 0.00 -1.33 0.00 0.00 58.87 58.64 3knb n SER 27 Cb 0.47 -1.30 0.00 0.00 -0.75 0.00 0.00 64.21 62.63 3knb n SER 27 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3knb n GLY 28 N 3.33 1.59 3.92 0.46 0.00 0.16 -4.95 105.19 109.70 3knb n GLY 28 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.95 3knb n GLY 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knb s ALA 29 N -2.37 3.64 0.28 4.61 0.00 -0.43 -4.40 121.76 123.09 3knb s ALA 29 Ca 0.00 -0.71 -0.29 0.00 0.00 0.00 0.00 51.96 50.96 3knb s ALA 29 Cb 0.00 -2.23 -0.10 0.00 0.00 0.00 0.00 23.12 20.79 3knb s ALA 29 CO 0.00 0.10 1.26 -2.00 0.00 0.00 0.00 175.76 175.12 3knb s GLU 30 N -3.94 4.43 -0.00 0.00 2.12 -1.23 -0.13 118.70 119.95 3knb s GLU 30 Ca 0.42 2.07 0.03 0.00 0.36 0.00 0.00 54.97 57.86 3knb s GLU 30 Cb -0.10 -3.13 -0.01 0.00 0.26 0.00 0.00 34.13 31.15 3knb s GLU 30 CO 0.34 -0.11 -0.10 0.00 -0.54 0.00 0.00 175.26 174.84 3knb s ALA 31 N -0.78 0.82 -0.04 6.30 0.00 -0.44 -4.91 121.76 122.70 3knb s ALA 31 Ca 0.50 -0.44 -0.01 0.00 0.00 0.00 0.00 51.96 52.01 3knb s ALA 31 Cb -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 23.12 22.58 3knb s ALA 31 CO 0.46 0.19 0.07 -2.00 0.00 0.00 0.00 175.76 174.48 3knb s GLU 32 N -0.29 -0.02 -0.04 0.00 2.12 -1.26 -0.04 118.70 119.18 3knb s GLU 32 Ca 0.03 0.30 -0.25 0.00 0.36 0.00 0.00 54.97 55.41 3knb s GLU 32 Cb -0.04 -0.30 -0.04 0.00 0.26 0.00 0.00 34.13 34.01 3knb s GLU 32 CO -0.00 -0.22 0.78 -0.51 -0.54 0.00 0.00 175.26 174.77 3knb s LEU 33 N 1.47 4.34 -0.06 2.70 1.43 -0.19 -4.93 118.68 123.44 3knb s LEU 33 Ca -0.05 1.34 0.06 0.00 -1.03 0.00 0.00 54.13 54.45 3knb s LEU 33 Cb -0.12 -3.23 -0.01 0.00 0.03 0.00 0.00 46.19 42.86 3knb s LEU 33 CO -0.04 -0.14 -0.24 -0.54 0.23 0.00 0.00 176.35 175.62 3knb s LYS 34 N 0.78 2.50 -0.18 1.70 1.02 -1.26 -1.33 119.74 122.97 3knb s LYS 34 Ca 0.42 -0.87 -0.15 0.00 0.02 0.00 0.00 55.97 55.38 3knb s LYS 34 Cb -0.19 -2.10 0.05 0.00 -0.52 0.00 0.00 37.83 35.06 3knb s LYS 34 CO 0.21 0.35 0.46 0.00 -0.92 0.00 0.00 175.35 175.45 3knb s VAL 36 N 0.44 3.01 -0.12 0.00 1.01 -0.58 -0.57 120.40 123.59 3knb s VAL 36 Ca -0.02 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.36 3knb s VAL 36 Cb -0.04 -2.33 -0.00 0.00 0.00 0.00 0.00 36.38 34.00 3knb s VAL 36 CO -0.02 0.47 -0.19 -0.69 0.00 0.00 0.00 175.10 174.67 3knb s VAL 37 N 1.24 2.49 0.42 2.92 1.01 -0.65 -0.50 120.40 127.33 3knb s VAL 37 Ca 0.03 -0.86 0.07 0.00 0.00 0.00 0.00 61.98 61.22 3knb s VAL 37 Cb -0.14 -2.01 -0.05 0.00 0.00 0.00 0.00 36.38 34.18 3knb s VAL 37 CO -0.04 0.54 0.20 -0.76 0.00 0.00 0.00 175.10 175.04 3knb s LEU 38 N 0.46 3.13 0.00 3.92 1.43 0.06 -4.62 118.68 123.07 3knb s LEU 38 Ca -0.13 -1.05 0.00 0.00 -1.03 0.00 0.00 54.13 51.92 3knb s LEU 38 Cb -0.17 -1.49 0.00 0.00 0.03 0.00 0.00 46.19 44.56 3knb s LEU 38 CO 0.05 -0.57 0.00 0.61 0.23 0.00 0.00 176.35 176.68 3knb n GLY 39 N -1.28 3.94 2.87 -3.19 0.00 -1.26 -1.55 105.19 104.71 3knb n GLY 39 Ca -0.01 -1.18 -0.27 0.00 0.00 0.00 0.00 46.02 44.57 3knb n GLY 39 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3knb s GLU 40 N -2.67 1.29 0.90 1.61 0.41 -0.30 -2.68 118.70 117.26 3knb s GLU 40 Ca 0.00 -0.33 -0.11 0.00 -0.41 0.00 0.00 54.97 54.12 3knb s GLU 40 Cb 0.00 -1.72 0.13 0.00 -1.78 0.00 0.00 34.13 30.76 3knb s GLU 40 CO 0.00 -0.37 1.10 -2.14 -0.49 0.00 0.00 175.26 173.35 3knb s PRO 41 N 1.73 1.19 0.08 0.39 0.02 -1.26 -0.96 135.00 136.18 3knb s PRO 41 Ca 0.03 1.08 -0.35 0.00 0.02 0.00 0.00 61.00 61.78 3knb s PRO 41 Cb -0.14 -1.78 -0.14 0.00 0.02 0.00 0.00 34.50 32.45 3knb s PRO 41 CO -0.08 -2.36 1.58 -2.30 -0.33 0.00 0.00 177.00 173.51 3knb n PRO 42 N -4.00 1.84 -2.10 5.54 -0.02 -1.09 -4.85 135.00 130.32 3knb n PRO 42 Ca 0.08 0.67 -0.37 0.00 -2.02 0.00 0.00 63.50 61.86 3knb n PRO 42 Cb 0.54 -2.41 0.01 0.00 -0.02 0.00 0.00 33.50 31.62 3knb n PRO 42 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 3knb s PRO 43 N 1.45 3.52 -0.01 0.52 0.02 -1.26 -4.93 135.00 134.31 3knb s PRO 43 Ca 0.84 1.91 -0.30 0.00 0.02 0.00 0.00 61.00 63.46 3knb s PRO 43 Cb -0.77 -2.32 -0.03 0.00 0.02 0.00 0.00 34.50 31.40 3knb s PRO 43 CO 0.44 -0.79 0.98 0.08 -0.33 0.00 0.00 177.00 177.38 3knb s VAL 44 N -1.48 4.86 -0.13 3.83 1.01 -0.25 -4.83 120.40 123.41 3knb s VAL 44 Ca 0.67 2.05 -0.01 0.00 0.00 0.00 0.00 61.98 64.70 3knb s VAL 44 Cb -0.32 -4.32 -0.02 0.00 0.00 0.00 0.00 36.38 31.73 3knb s VAL 44 CO 0.38 0.15 -0.11 -0.69 0.00 0.00 0.00 175.10 174.82 3knb s VAL 45 N 1.10 3.20 -0.03 2.92 1.01 -1.26 -0.96 120.40 126.38 3knb s VAL 45 Ca 0.52 -0.61 0.03 0.00 0.00 0.00 0.00 61.98 61.91 3knb s VAL 45 Cb -0.21 -2.35 0.00 0.00 0.00 0.00 0.00 36.38 33.82 3knb s VAL 45 CO 0.27 0.52 -0.11 -0.69 0.00 0.00 0.00 175.10 175.09 3knb s VAL 46 N 0.33 0.94 -0.13 2.92 1.01 0.22 -4.98 120.40 120.72 3knb s VAL 46 Ca -0.10 -0.43 -0.06 0.00 0.00 0.00 0.00 61.98 61.39 3knb s VAL 46 Cb -0.16 -0.84 -0.04 0.00 0.00 0.00 0.00 36.38 35.35 3knb s VAL 46 CO 0.05 0.29 0.09 0.26 0.00 0.00 0.00 175.10 175.79 3knb s TRP 47 N 0.25 3.40 0.36 5.22 0.52 -1.26 -0.99 118.94 126.45 3knb s TRP 47 Ca -0.05 0.33 0.06 0.00 0.02 0.00 0.00 56.10 56.46 3knb s TRP 47 Cb -0.10 -1.95 -0.07 0.00 -1.15 0.00 0.00 33.47 30.19 3knb s TRP 47 CO 0.01 0.51 0.03 -1.21 0.02 0.00 0.00 176.95 176.31 3knb s GLU 48 N -0.57 1.79 -0.13 4.98 2.02 -0.09 -1.42 118.70 125.28 3knb s GLU 48 Ca 0.11 -2.00 -0.06 0.00 0.02 0.00 0.00 54.97 53.05 3knb s GLU 48 Cb -0.12 -1.26 0.06 0.00 0.10 0.00 0.00 34.13 32.91 3knb s GLU 48 CO 0.02 -0.10 0.29 0.21 0.02 0.00 0.00 175.26 175.70 3knb s LYS 49 N -3.79 0.21 -1.48 1.61 2.20 0.66 -1.55 119.74 117.61 3knb s LYS 49 Ca 0.35 0.71 0.00 0.00 -0.36 0.00 0.00 55.97 56.67 3knb s LYS 49 Cb 0.09 -0.02 0.00 0.00 -1.51 0.00 0.00 37.83 36.38 3knb s LYS 49 CO 0.17 -0.23 0.00 0.41 -0.36 0.00 0.00 175.35 175.34 3knb n GLY 50 N 4.86 0.09 1.69 5.54 0.00 -1.26 -2.22 105.19 113.90 3knb n GLY 50 Ca -0.15 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.67 3knb n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knb n GLY 51 N -1.00 0.92 3.47 -0.02 0.00 -1.26 -5.04 105.19 102.26 3knb n GLY 51 Ca -0.19 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.50 3knb n GLY 51 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3knb s GLN 52 N -0.44 3.40 0.29 1.61 -2.07 -0.94 -5.08 119.66 116.43 3knb s GLN 52 Ca 0.00 -0.58 -0.29 0.00 -1.82 0.00 0.00 55.36 52.67 3knb s GLN 52 Cb 0.00 -2.76 -0.10 0.00 -1.09 0.00 0.00 33.01 29.06 3knb s GLN 52 CO 0.00 0.31 1.34 -0.65 -1.32 0.00 0.00 175.29 174.97 3knb s GLN 53 N 0.13 4.34 0.29 9.60 -1.52 -1.26 -0.24 119.66 131.00 3knb s GLN 53 Ca -0.03 2.20 -0.15 0.00 -1.95 0.00 0.00 55.36 55.44 3knb s GLN 53 Cb -0.14 -3.10 -0.08 0.00 -0.22 0.00 0.00 33.01 29.46 3knb s GLN 53 CO 0.04 -0.25 0.70 -0.51 -0.25 0.00 0.00 175.29 175.01 3knb s LEU 54 N -1.17 4.13 -0.08 2.90 1.43 -0.51 -4.89 118.68 120.49 3knb s LEU 54 Ca 0.53 1.23 0.01 0.00 -1.03 0.00 0.00 54.13 54.86 3knb s LEU 54 Cb -0.40 -3.92 -0.03 0.00 0.03 0.00 0.00 46.19 41.88 3knb s LEU 54 CO 0.48 -0.14 -0.08 0.00 0.23 0.00 0.00 176.35 176.84 3knb s ALA 55 N -1.87 2.93 0.48 4.21 0.00 -1.26 -4.91 121.76 121.33 3knb s ALA 55 Ca 0.51 -0.89 -0.23 0.00 0.00 0.00 0.00 51.96 51.34 3knb s ALA 55 Cb -0.11 -1.23 -0.08 0.00 0.00 0.00 0.00 23.12 21.70 3knb s ALA 55 CO 0.19 0.52 1.20 0.00 0.00 0.00 0.00 175.76 177.67 3knb n ALA 56 N 2.43 1.02 -3.07 0.00 0.00 -1.26 -4.88 120.51 114.75 3knb n ALA 56 Ca -0.18 0.18 -0.01 0.00 0.00 0.00 0.00 53.44 53.44 3knb n ALA 56 Cb 0.53 -2.24 -0.00 0.00 0.00 0.00 0.00 19.45 17.74 3knb n ALA 56 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3knb n SER 57 N -0.22 -0.12 0.28 0.00 3.41 0.96 -4.97 113.62 112.96 3knb n SER 57 Ca 0.09 -1.13 0.18 0.00 -0.26 0.00 0.00 58.87 57.75 3knb n SER 57 Cb 0.42 0.22 0.72 0.00 -0.26 0.00 0.00 64.21 65.31 3knb n SER 57 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 175.04 175.93 3knb h GLU 58 N 0.00 0.00 -0.00 4.33 -0.00 -2.01 -3.21 114.58 113.68 3knb h GLU 58 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.34 3knb h GLU 58 Cb 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.84 3knb h GLU 58 CO 0.03 0.00 -0.11 2.89 -0.00 0.00 0.00 179.01 181.82 3knb n ARG 59 N -3.06 4.60 -3.80 1.06 1.85 -1.26 -4.84 116.66 111.22 3knb n ARG 59 Ca 0.00 -0.15 -0.24 0.00 -1.00 0.00 0.00 57.85 56.46 3knb n ARG 59 Cb 0.29 -0.73 -0.17 0.00 -1.05 0.00 0.00 32.46 30.79 3knb n ARG 59 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 3knb s LEU 60 N -1.73 0.76 0.23 2.89 2.96 -1.21 -1.65 118.68 120.94 3knb s LEU 60 Ca 0.02 -0.19 0.03 0.00 -0.22 0.00 0.00 54.13 53.77 3knb s LEU 60 Cb 0.02 -0.54 -0.05 0.00 0.50 0.00 0.00 46.19 46.12 3knb s LEU 60 CO 0.10 -0.19 0.01 -0.94 -1.32 0.00 0.00 176.35 174.01 3knb s SER 61 N 1.91 1.71 -0.50 3.68 1.04 -0.32 -0.03 113.70 121.20 3knb s SER 61 Ca 0.04 -1.23 0.08 0.00 0.48 0.00 0.00 55.95 55.32 3knb s SER 61 Cb -0.13 0.03 0.31 0.00 0.10 0.00 0.00 66.02 66.34 3knb s SER 61 CO -0.06 -0.54 0.78 0.49 0.98 0.00 0.00 173.24 174.89 3knb n PHE 62 N -0.41 2.09 -1.72 5.02 3.01 -1.26 -0.36 117.46 123.83 3knb n PHE 62 Ca -0.05 -3.90 -0.60 0.00 1.01 0.00 0.00 57.45 53.91 3knb n PHE 62 Cb 0.64 -0.46 -0.08 0.00 -0.01 0.00 0.00 39.48 39.57 3knb n PHE 62 CO 0.00 0.00 0.00 -2.30 1.01 0.00 0.00 176.76 175.47 3knb n PRO 63 N 0.36 0.87 -4.29 -1.08 -0.02 -1.21 -4.66 135.00 124.96 3knb n PRO 63 Ca 0.27 0.32 -0.26 0.00 -2.02 0.00 0.00 63.50 61.81 3knb n PRO 63 Cb 0.50 -1.96 -0.17 0.00 -0.02 0.00 0.00 33.50 31.86 3knb n PRO 63 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3knb s ALA 64 N 3.44 1.41 -0.32 3.55 0.00 -1.26 -0.76 121.76 127.81 3knb s ALA 64 Ca 1.00 -0.55 -0.01 0.00 0.00 0.00 0.00 51.96 52.39 3knb s ALA 64 Cb -1.18 -0.77 0.13 0.00 0.00 0.00 0.00 23.12 21.30 3knb s ALA 64 CO 0.70 -0.14 0.20 0.34 0.00 0.00 0.00 175.76 176.87 3knb s ASP 65 N 1.13 2.93 1.76 0.00 2.15 -0.05 -5.02 116.67 119.58 3knb s ASP 65 Ca -0.05 -1.67 0.00 0.00 0.43 0.00 0.00 52.55 51.26 3knb s ASP 65 Cb -0.14 -0.22 0.00 0.00 -0.30 0.00 0.00 42.92 42.26 3knb s ASP 65 CO -0.02 -0.36 0.00 0.61 -0.17 0.00 0.00 175.17 175.22 3knb n GLY 66 N 4.63 3.54 0.24 2.66 0.00 -1.26 -1.66 105.19 113.34 3knb n GLY 66 Ca 0.04 -0.07 0.15 0.00 0.00 0.00 0.00 46.02 46.14 3knb n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knb h ALA 67 N -0.88 1.00 -2.43 4.61 0.00 -1.98 -3.44 119.26 116.15 3knb h ALA 67 Ca 0.00 0.00 -0.54 0.00 0.00 0.00 0.00 54.91 54.37 3knb h ALA 67 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3knb h ALA 67 CO 0.00 0.00 0.78 -1.21 0.00 0.00 0.00 179.25 178.82 3knb s GLU 68 N -3.51 4.30 -0.00 0.00 2.02 -0.67 -1.63 118.70 119.22 3knb s GLU 68 Ca 0.03 1.98 0.02 0.00 0.02 0.00 0.00 54.97 57.02 3knb s GLU 68 Cb 0.08 -3.47 -0.01 0.00 0.10 0.00 0.00 34.13 30.83 3knb s GLU 68 CO 0.55 -0.51 -0.07 -1.01 0.02 0.00 0.00 175.26 174.24 3knb s HIS 69 N 1.96 0.63 0.07 1.61 3.76 0.27 -0.87 115.29 122.72 3knb s HIS 69 Ca 0.64 -0.13 0.02 0.00 -0.15 0.00 0.00 55.06 55.44 3knb s HIS 69 Cb -0.33 -0.40 -0.03 0.00 1.11 0.00 0.00 32.58 32.93 3knb s HIS 69 CO 0.28 -0.01 -0.08 0.20 -0.85 0.00 0.00 174.74 174.28 3knb s GLY 70 N -0.19 0.65 -0.23 -2.22 0.00 0.06 -1.09 107.32 104.30 3knb s GLY 70 Ca 0.02 -1.06 -0.03 0.00 0.00 0.00 0.00 44.72 43.65 3knb s GLY 70 CO -0.00 -1.14 -0.04 -2.27 0.00 0.00 0.00 173.10 169.65 3knb s LEU 71 N -2.29 3.02 -0.18 0.66 0.20 -0.44 -3.36 118.68 116.28 3knb s LEU 71 Ca 0.01 -0.56 -0.01 0.00 0.69 0.00 0.00 54.13 54.26 3knb s LEU 71 Cb -0.03 -1.72 -0.00 0.00 -0.43 0.00 0.00 46.19 44.01 3knb s LEU 71 CO -0.02 -0.06 -0.12 -0.22 -0.29 0.00 0.00 176.35 175.64 3knb s LEU 72 N 1.43 2.57 -0.30 -0.68 2.96 0.52 -1.02 118.68 124.16 3knb s LEU 72 Ca 0.04 -0.47 -0.09 0.00 -0.22 0.00 0.00 54.13 53.39 3knb s LEU 72 Cb -0.15 -1.61 -0.01 0.00 0.50 0.00 0.00 46.19 44.91 3knb s LEU 72 CO -0.04 0.04 0.14 -0.76 -1.32 0.00 0.00 176.35 174.41 3knb s LEU 73 N 1.12 3.97 0.22 -0.68 1.43 0.94 -1.18 118.68 124.50 3knb s LEU 73 Ca 0.01 -0.43 -0.09 0.00 -1.03 0.00 0.00 54.13 52.59 3knb s LEU 73 Cb -0.14 -1.99 0.18 0.00 0.03 0.00 0.00 46.19 44.26 3knb s LEU 73 CO -0.04 -0.15 1.89 0.71 0.23 0.00 0.00 176.35 178.99 3knb h THR 74 N 5.62 1.21 -1.94 5.49 1.35 -1.59 -1.15 112.91 121.90 3knb h THR 74 Ca -0.34 -0.41 -0.23 0.00 -0.55 0.00 0.00 66.41 64.89 3knb h THR 74 Cb 1.15 0.02 -0.31 0.00 -1.73 0.00 0.00 68.15 67.29 3knb h THR 74 CO 0.60 0.21 -0.55 0.00 -0.25 0.00 0.00 175.52 175.53 3knb s ALA 75 N -6.10 -0.90 0.38 6.62 0.00 -1.26 -3.48 121.76 117.02 3knb s ALA 75 Ca -0.13 0.28 -0.27 0.00 0.00 0.00 0.00 51.96 51.84 3knb s ALA 75 Cb 0.16 -1.83 -0.09 0.00 0.00 0.00 0.00 23.12 21.36 3knb s ALA 75 CO 0.79 -1.56 1.25 0.00 0.00 0.00 0.00 175.76 176.24 3knb s ALA 76 N 2.48 3.29 0.21 0.00 0.00 0.81 -4.70 121.76 123.85 3knb s ALA 76 Ca 0.10 1.14 0.11 0.00 0.00 0.00 0.00 51.96 53.31 3knb s ALA 76 Cb -0.14 -3.44 -0.05 0.00 0.00 0.00 0.00 23.12 19.49 3knb s ALA 76 CO -0.25 -0.65 -0.21 -0.51 0.00 0.00 0.00 175.76 174.13 3knb s LEU 77 N -2.24 2.48 0.47 0.00 1.43 -1.26 0.41 118.68 119.96 3knb s LEU 77 Ca 0.54 -0.92 0.26 0.00 -1.03 0.00 0.00 54.13 52.99 3knb s LEU 77 Cb -0.36 -1.04 1.30 0.00 0.03 0.00 0.00 46.19 46.12 3knb s LEU 77 CO 0.46 0.05 1.81 -0.65 0.23 0.00 0.00 176.35 178.25 3knb h PRO 78 N 2.93 0.20 0.00 1.29 0.11 -1.94 0.27 132.00 134.86 3knb h PRO 78 Ca -0.43 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3knb h PRO 78 Cb 1.22 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3knb h PRO 78 CO 0.53 0.14 0.00 -2.37 -0.21 0.00 0.00 178.00 176.08 3knb n THR 79 N -4.42 0.82 0.74 -1.15 5.66 -1.26 -1.82 114.28 112.85 3knb n THR 79 Ca 0.24 0.20 0.13 0.00 -3.05 0.00 0.00 64.05 61.56 3knb n THR 79 Cb 0.99 -0.94 0.39 0.00 -1.55 0.00 0.00 70.33 69.21 3knb n THR 79 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 3knb n ASP 80 N -1.64 0.56 -4.74 1.09 8.00 0.94 -4.90 116.55 115.85 3knb n ASP 80 Ca 0.04 0.37 -0.37 0.00 0.71 0.00 0.00 54.79 55.54 3knb n ASP 80 Cb 0.21 -0.40 0.05 0.00 -0.02 0.00 0.00 41.12 40.96 3knb n ASP 80 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3knb s ALA 81 N -3.08 2.54 0.00 2.24 0.00 -0.75 -4.76 121.76 117.95 3knb s ALA 81 Ca 0.10 1.17 0.00 0.00 0.00 0.00 0.00 51.96 53.24 3knb s ALA 81 Cb 0.15 -3.52 0.00 0.00 0.00 0.00 0.00 23.12 19.75 3knb s ALA 81 CO 0.62 -1.39 0.00 0.41 0.00 0.00 0.00 175.76 175.40 3knb n GLY 82 N 0.73 0.84 3.74 0.00 0.00 -0.23 -4.94 105.19 105.34 3knb n GLY 82 Ca 0.14 -2.03 -0.37 0.00 0.00 0.00 0.00 46.02 43.76 3knb n GLY 82 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knb s VAL 83 N -1.35 5.26 -0.01 1.61 1.01 -1.26 -0.72 120.40 124.94 3knb s VAL 83 Ca 0.00 0.66 0.04 0.00 0.00 0.00 0.00 61.98 62.68 3knb s VAL 83 Cb 0.00 -3.68 -0.03 0.00 0.00 0.00 0.00 36.38 32.67 3knb s VAL 83 CO 0.00 0.40 -0.12 -0.31 0.00 0.00 0.00 175.10 175.07 3knb s TYR 84 N 0.34 2.75 -0.13 5.22 2.02 0.11 -4.20 117.35 123.45 3knb s TYR 84 Ca 0.19 -0.13 0.00 0.00 -0.37 0.00 0.00 57.07 56.77 3knb s TYR 84 Cb -0.14 -1.59 -0.01 0.00 -0.40 0.00 0.00 41.96 39.82 3knb s TYR 84 CO 0.06 0.28 -0.14 0.08 -1.57 0.00 0.00 175.55 174.25 3knb s VAL 85 N -0.87 2.89 -0.36 0.71 1.01 -0.59 -0.69 120.40 122.50 3knb s VAL 85 Ca 0.14 -0.71 -0.06 0.00 0.00 0.00 0.00 61.98 61.34 3knb s VAL 85 Cb -0.11 -2.21 0.05 0.00 0.00 0.00 0.00 36.38 34.12 3knb s VAL 85 CO 0.04 0.53 0.14 0.00 0.00 0.00 0.00 175.10 175.80 3knb s ARG 87 N 1.38 3.88 -0.08 0.00 3.52 -0.16 -2.40 118.95 125.09 3knb s ARG 87 Ca -0.00 -0.38 0.03 0.00 -0.13 0.00 0.00 55.73 55.25 3knb s ARG 87 Cb -0.20 -3.32 -0.02 0.00 -1.56 0.00 0.00 34.95 29.85 3knb s ARG 87 CO 0.02 0.07 -0.15 0.00 -0.81 0.00 0.00 175.30 174.43 3knb s ALA 88 N 0.94 2.61 -0.00 6.12 0.00 0.40 -0.61 121.76 131.21 3knb s ALA 88 Ca 0.05 -0.95 0.01 0.00 0.00 0.00 0.00 51.96 51.06 3knb s ALA 88 Cb -0.14 -1.03 -0.00 0.00 0.00 0.00 0.00 23.12 21.96 3knb s ALA 88 CO 0.03 0.44 -0.03 1.03 0.00 0.00 0.00 175.76 177.23 3knb s ARG 89 N -0.32 0.23 0.11 0.00 0.52 -0.13 -0.81 118.95 118.54 3knb s ARG 89 Ca 0.03 -0.09 0.00 0.00 -0.52 0.00 0.00 55.73 55.15 3knb s ARG 89 Cb -0.13 -0.23 -0.00 0.00 0.52 0.00 0.00 34.95 35.12 3knb s ARG 89 CO 0.03 0.05 0.14 0.27 0.02 0.00 0.00 175.30 175.80 3knb n ASN 90 N 3.07 -0.37 -0.04 0.23 0.23 -0.56 -1.09 115.26 116.72 3knb n ASN 90 Ca -0.13 -1.61 0.11 0.00 -0.53 0.00 0.00 54.58 52.43 3knb n ASN 90 Cb 0.59 0.72 0.52 0.00 -2.08 0.00 0.00 39.78 39.52 3knb n ASN 90 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3knb h ALA 91 N 1.55 2.02 0.00 -2.53 0.00 -1.88 -2.52 119.26 115.89 3knb h ALA 91 Ca -0.08 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 3knb h ALA 91 Cb 0.37 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 3knb h ALA 91 CO 0.11 -0.13 -0.56 0.00 0.00 0.00 0.00 179.25 178.67 3knb h ALA 92 N 1.73 0.74 0.00 0.00 0.00 -1.86 -3.50 119.26 116.37 3knb h ALA 92 Ca 0.24 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3knb h ALA 92 Cb 0.47 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3knb h ALA 92 CO -0.06 0.16 0.00 0.41 0.00 0.00 0.00 179.25 179.76 3knb n GLY 93 N 1.17 -0.52 3.02 0.00 0.00 -0.95 -4.72 105.19 103.19 3knb n GLY 93 Ca 0.01 -0.95 -0.10 0.00 0.00 0.00 0.00 46.02 44.98 3knb n GLY 93 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3knb s GLU 94 N -1.55 0.41 0.02 1.61 2.02 -1.26 -1.50 118.70 118.44 3knb s GLU 94 Ca 0.00 -0.70 0.04 0.00 0.02 0.00 0.00 54.97 54.33 3knb s GLU 94 Cb 0.00 -0.02 -0.02 0.00 0.10 0.00 0.00 34.13 34.19 3knb s GLU 94 CO 0.00 -0.02 -0.13 0.00 0.02 0.00 0.00 175.26 175.13 3knb s ALA 95 N -1.60 1.04 -0.02 5.21 0.00 0.01 -4.76 121.76 121.65 3knb s ALA 95 Ca -0.12 -0.70 0.04 0.00 0.00 0.00 0.00 51.96 51.18 3knb s ALA 95 Cb -0.09 -0.19 -0.01 0.00 0.00 0.00 0.00 23.12 22.84 3knb s ALA 95 CO -0.01 0.21 -0.13 0.71 0.00 0.00 0.00 175.76 176.54 3knb s TYR 96 N -0.67 1.17 -0.10 0.00 2.02 -1.26 -0.46 117.35 118.05 3knb s TYR 96 Ca 0.02 -0.25 -0.05 0.00 -0.37 0.00 0.00 57.07 56.42 3knb s TYR 96 Cb -0.07 -0.77 0.04 0.00 -0.40 0.00 0.00 41.96 40.76 3knb s TYR 96 CO 0.01 -0.05 0.23 0.00 -1.57 0.00 0.00 175.55 174.17 3knb s ALA 97 N -0.18 -0.54 0.07 3.71 0.00 -1.01 -5.01 121.76 118.81 3knb s ALA 97 Ca 0.03 0.92 0.05 0.00 0.00 0.00 0.00 51.96 52.95 3knb s ALA 97 Cb -0.06 -0.58 -0.04 0.00 0.00 0.00 0.00 23.12 22.44 3knb s ALA 97 CO -0.00 -0.18 -0.02 0.00 0.00 0.00 0.00 175.76 175.56 3knb s ALA 98 N 1.09 3.22 -0.02 0.00 0.00 -1.26 -0.11 121.76 124.68 3knb s ALA 98 Ca -0.08 -1.10 -0.07 0.00 0.00 0.00 0.00 51.96 50.71 3knb s ALA 98 Cb -0.09 -1.16 0.01 0.00 0.00 0.00 0.00 23.12 21.87 3knb s ALA 98 CO -0.07 0.68 0.15 0.00 0.00 0.00 0.00 175.76 176.52 3knb s ALA 99 N -1.24 -0.36 -0.12 0.00 0.00 0.13 -4.94 121.76 115.24 3knb s ALA 99 Ca 0.23 0.07 -0.05 0.00 0.00 0.00 0.00 51.96 52.21 3knb s ALA 99 Cb -0.12 -0.02 -0.04 0.00 0.00 0.00 0.00 23.12 22.95 3knb s ALA 99 CO 0.16 -0.17 0.08 0.00 0.00 0.00 0.00 175.76 175.83 3knb s ALA 100 N -0.90 3.59 -0.21 0.00 0.00 -1.26 0.05 121.76 123.02 3knb s ALA 100 Ca -0.10 -0.72 -0.08 0.00 0.00 0.00 0.00 51.96 51.06 3knb s ALA 100 Cb -0.05 -1.79 -0.04 0.00 0.00 0.00 0.00 23.12 21.23 3knb s ALA 100 CO 0.01 0.53 0.10 0.08 0.00 0.00 0.00 175.76 176.47 3knb s VAL 101 N -0.72 4.88 -0.16 0.00 1.01 0.10 -1.86 120.40 123.66 3knb s VAL 101 Ca 0.12 0.01 -0.04 0.00 0.00 0.00 0.00 61.98 62.07 3knb s VAL 101 Cb -0.12 -3.24 -0.03 0.00 0.00 0.00 0.00 36.38 32.99 3knb s VAL 101 CO 0.03 0.40 -0.03 -0.89 0.00 0.00 0.00 175.10 174.60 3knb s THR 102 N 0.85 3.91 -0.21 3.92 2.01 -0.18 -1.06 115.64 124.87 3knb s THR 102 Ca 0.05 -0.35 -0.01 0.00 0.31 0.00 0.00 61.69 61.69 3knb s THR 102 Cb -0.13 -2.72 0.01 0.00 0.01 0.00 0.00 72.50 69.67 3knb s THR 102 CO 0.03 0.49 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.64 3knb s VAL 103 N 0.41 2.66 0.17 3.82 1.01 -1.26 -1.18 120.40 126.04 3knb s VAL 103 Ca -0.04 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.09 3knb s VAL 103 Cb -0.14 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 3knb s VAL 103 CO 0.03 0.39 0.34 -0.76 0.00 0.00 0.00 175.10 175.10 3knb s LEU 104 N 1.35 4.28 0.00 3.92 1.43 -0.13 -4.84 118.68 124.68 3knb s LEU 104 Ca 0.03 0.31 0.00 0.00 -1.03 0.00 0.00 54.13 53.44 3knb s LEU 104 Cb -0.15 -3.06 0.00 0.00 0.03 0.00 0.00 46.19 43.01 3knb s LEU 104 CO -0.08 0.00 0.49 -1.84 0.23 0.00 0.00 176.35 175.16