#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkd s LYS 2 N 0.00 0.12 -0.20 0.03 -2.85 -1.26 -5.13 119.74 110.45 2kkd s LYS 2 Ca 0.00 0.47 -0.19 0.00 -1.00 0.00 0.00 55.97 55.26 2kkd s LYS 2 Cb 0.00 -0.57 -0.03 0.00 -2.06 0.00 0.00 37.83 35.17 2kkd s LYS 2 CO 0.00 -0.43 0.52 0.15 0.10 0.00 0.00 175.35 175.69 2kkd s LYS 3 N 2.33 4.20 0.00 1.78 -0.14 -1.26 -4.80 119.74 121.85 2kkd s LYS 3 Ca 0.04 0.43 0.00 0.00 -1.36 0.00 0.00 55.97 55.08 2kkd s LYS 3 Cb -0.13 -3.56 0.00 0.00 -1.68 0.00 0.00 37.83 32.46 2kkd s LYS 3 CO -0.09 -0.15 0.00 0.66 -0.76 0.00 0.00 175.35 175.02 2kkd n TYR 4 N 4.77 -2.28 -3.47 3.18 4.02 -1.26 -2.93 117.16 119.20 2kkd n TYR 4 Ca -0.05 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.71 2kkd n TYR 4 Cb 0.50 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.79 2kkd n TYR 4 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 176.86 175.93 2kkd s VAL 5 N 0.80 0.00 0.33 -0.72 1.01 0.31 -3.36 120.40 118.78 2kkd s VAL 5 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 61.98 61.78 2kkd s VAL 5 Cb 0.00 -1.00 -0.10 0.00 0.00 0.00 0.00 36.38 35.28 2kkd s VAL 5 CO 0.00 0.00 0.83 0.00 0.00 0.00 0.00 175.10 175.93 2kkd h THR 7 N 2.22 0.53 0.00 0.00 1.35 -1.65 -3.40 112.91 111.96 2kkd h THR 7 Ca -0.48 -1.33 0.00 0.00 -0.55 0.00 0.00 66.41 64.05 2kkd h THR 7 Cb 1.18 0.99 0.00 0.00 -1.73 0.00 0.00 68.15 68.59 2kkd h THR 7 CO 0.64 0.17 0.00 0.52 -0.25 0.00 0.00 175.52 176.60 2kkd n VAL 8 N -4.77 0.00 -2.49 6.82 0.31 -1.26 -4.76 118.33 112.18 2kkd n VAL 8 Ca -0.04 1.32 0.00 0.00 -0.01 0.00 0.00 64.34 65.62 2kkd n VAL 8 Cb 0.16 -2.03 0.00 0.00 -0.91 0.00 0.00 33.84 31.05 2kkd n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kkd s GLY 10 N -1.79 2.37 -0.09 0.00 0.00 -1.26 -4.28 107.32 102.27 2kkd s GLY 10 Ca 0.00 -3.14 -0.03 0.00 0.00 0.00 0.00 44.72 41.54 2kkd s GLY 10 CO 0.00 1.02 0.07 -0.47 0.00 0.00 0.00 173.10 173.72 2kkd s TYR 11 N -0.03 0.15 -0.10 1.90 5.04 -1.26 -4.94 117.35 118.10 2kkd s TYR 11 Ca 0.16 0.00 -0.18 0.00 -2.44 0.00 0.00 57.07 54.61 2kkd s TYR 11 Cb -0.24 -0.58 -0.04 0.00 0.35 0.00 0.00 41.96 41.45 2kkd s TYR 11 CO -0.02 -0.33 0.46 -1.83 -1.34 0.00 0.00 175.55 172.50 2kkd s GLU 12 N 2.15 4.30 0.06 4.97 -1.05 -1.26 -1.64 118.70 126.22 2kkd s GLU 12 Ca 0.04 0.44 -0.12 0.00 -0.15 0.00 0.00 54.97 55.17 2kkd s GLU 12 Cb -0.14 -3.41 -0.06 0.00 -0.44 0.00 0.00 34.13 30.08 2kkd s GLU 12 CO -0.06 0.22 0.42 -0.47 0.95 0.00 0.00 175.26 176.33 2kkd s TYR 13 N 0.41 3.64 -0.36 4.83 5.04 -1.21 -4.99 117.35 124.72 2kkd s TYR 13 Ca 0.25 0.91 -0.04 0.00 -2.44 0.00 0.00 57.07 55.75 2kkd s TYR 13 Cb -0.15 -2.24 0.07 0.00 0.35 0.00 0.00 41.96 39.99 2kkd s TYR 13 CO 0.10 0.56 0.12 0.34 -1.34 0.00 0.00 175.55 175.33 2kkd s ASP 14 N -1.49 5.17 0.26 4.32 3.68 -1.26 -4.03 116.67 123.33 2kkd s ASP 14 Ca 0.30 -1.55 0.12 0.00 2.13 0.00 0.00 52.55 53.55 2kkd s ASP 14 Cb -0.15 -1.81 0.27 0.00 -1.45 0.00 0.00 42.92 39.78 2kkd s ASP 14 CO 0.16 -0.40 1.55 1.55 0.13 0.00 0.00 175.17 178.16 2kkd h PRO 15 N 8.09 0.00 0.00 4.34 0.13 -1.84 0.97 132.00 143.70 2kkd h PRO 15 Ca -0.19 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.94 2kkd h PRO 15 Cb 1.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.19 2kkd h PRO 15 CO 0.63 0.63 0.00 0.00 -0.23 0.00 0.00 178.00 179.03 2kkd n ALA 16 N -2.35 2.13 -0.01 -0.56 0.00 -1.26 0.10 120.51 118.56 2kkd n ALA 16 Ca -0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 53.44 53.32 2kkd n ALA 16 Cb 0.68 -1.36 -0.00 0.00 0.00 0.00 0.00 19.45 18.77 2kkd n ALA 16 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 2kkd n GLU 17 N -1.30 0.03 0.00 0.00 4.07 -1.01 -2.70 120.64 119.72 2kkd n GLU 17 Ca 0.10 0.01 0.00 0.00 -0.06 0.00 0.00 57.16 57.21 2kkd n GLU 17 Cb 0.18 -0.55 0.00 0.00 -0.06 0.00 0.00 31.44 31.01 2kkd n GLU 17 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 2kkd n GLY 18 N 2.92 0.26 3.15 8.31 0.00 0.33 -1.31 105.19 118.85 2kkd n GLY 18 Ca -0.03 -1.82 0.05 0.00 0.00 0.00 0.00 46.02 44.23 2kkd n GLY 18 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kkd s ASP 19 N -4.00 -0.85 0.14 1.61 -1.08 -1.01 -4.33 116.67 107.16 2kkd s ASP 19 Ca 0.00 0.48 -0.05 0.00 -0.52 0.00 0.00 52.55 52.46 2kkd s ASP 19 Cb 0.00 1.69 -0.07 0.00 -1.46 0.00 0.00 42.92 43.08 2kkd s ASP 19 CO 0.00 -0.16 1.33 1.55 0.52 0.00 0.00 175.17 178.42 2kkd h PRO 20 N 7.95 0.47 -0.84 4.34 0.13 -1.93 1.21 132.00 143.33 2kkd h PRO 20 Ca -0.16 -0.46 0.29 0.00 -0.87 0.00 0.00 66.00 64.80 2kkd h PRO 20 Cb 1.17 0.12 -0.15 0.00 0.13 0.00 0.00 31.00 32.26 2kkd h PRO 20 CO 0.04 1.10 0.21 -3.47 -0.23 0.00 0.00 178.00 175.65 2kkd n ASP 21 N -3.80 0.08 -0.08 1.44 2.03 -1.26 -2.20 116.55 112.75 2kkd n ASP 21 Ca -0.06 1.41 -0.17 0.00 0.52 0.00 0.00 54.79 56.49 2kkd n ASP 21 Cb 0.79 -0.59 -0.06 0.00 -0.72 0.00 0.00 41.12 40.54 2kkd n ASP 21 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2kkd n ASN 22 N -5.07 1.43 0.00 1.67 3.02 -1.22 -5.08 115.26 110.01 2kkd n ASN 22 Ca 0.25 0.16 0.00 0.00 -0.03 0.00 0.00 54.58 54.96 2kkd n ASN 22 Cb 0.84 -0.46 0.00 0.00 -0.61 0.00 0.00 39.78 39.55 2kkd n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kkd n GLY 23 N 2.06 0.65 3.04 7.41 0.00 0.15 -5.12 105.19 113.38 2kkd n GLY 23 Ca -0.33 -0.30 -0.20 0.00 0.00 0.00 0.00 46.02 45.19 2kkd n GLY 23 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2kkd s VAL 24 N 0.00 0.86 0.62 1.61 1.01 0.37 -4.90 120.40 119.96 2kkd s VAL 24 Ca 0.00 -0.45 -0.09 0.00 0.00 0.00 0.00 61.98 61.45 2kkd s VAL 24 Cb 0.00 -0.73 -0.00 0.00 0.00 0.00 0.00 36.38 35.64 2kkd s VAL 24 CO 0.00 0.25 0.98 -0.54 0.00 0.00 0.00 175.10 175.79 2kkd s LYS 25 N -0.13 3.11 0.41 2.72 1.02 -1.26 -2.40 119.74 123.21 2kkd s LYS 25 Ca 0.02 0.32 -0.23 0.00 0.02 0.00 0.00 55.97 56.10 2kkd s LYS 25 Cb -0.06 -2.16 -0.09 0.00 -0.52 0.00 0.00 37.83 35.00 2kkd s LYS 25 CO -0.00 -0.72 1.05 -1.25 -0.92 0.00 0.00 175.35 173.51 2kkd s PRO 26 N -5.12 4.10 0.00 -1.68 0.04 -0.43 -3.17 135.00 128.74 2kkd s PRO 26 Ca 0.55 1.50 0.00 0.00 0.04 0.00 0.00 61.00 63.09 2kkd s PRO 26 Cb -0.11 -2.47 0.00 0.00 0.04 0.00 0.00 34.50 31.96 2kkd s PRO 26 CO 0.49 -0.20 0.00 0.41 0.04 0.00 0.00 177.00 177.74 2kkd n GLY 27 N 0.25 1.81 3.75 0.56 0.00 0.28 -4.82 105.19 107.02 2kkd n GLY 27 Ca 0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 2kkd n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kkd s THR 28 N -2.45 2.98 0.24 2.61 2.01 0.56 -4.73 115.64 116.86 2kkd s THR 28 Ca 0.00 0.39 0.07 0.00 0.31 0.00 0.00 61.69 62.46 2kkd s THR 28 Cb 0.00 -2.85 -0.04 0.00 0.01 0.00 0.00 72.50 69.62 2kkd s THR 28 CO 0.00 -0.34 0.17 -0.94 -0.69 0.00 0.00 174.62 172.82 2kkd s SER 29 N -2.77 5.44 0.37 3.53 1.04 -1.26 -4.19 113.70 115.85 2kkd s SER 29 Ca 0.66 -0.26 0.28 0.00 0.48 0.00 0.00 55.95 57.10 2kkd s SER 29 Cb -0.21 -1.36 1.15 0.00 0.10 0.00 0.00 66.02 65.70 2kkd s SER 29 CO 0.49 -0.02 1.82 0.15 0.98 0.00 0.00 173.24 176.67 2kkd h PHE 30 N 1.68 0.00 0.00 5.02 3.04 -1.95 -1.81 116.94 122.92 2kkd h PHE 30 Ca -0.48 0.00 -0.05 0.00 3.98 0.00 0.00 57.97 61.42 2kkd h PHE 30 Cb 1.23 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.74 2kkd h PHE 30 CO 0.57 0.00 -0.22 -0.44 -2.02 0.00 0.00 178.31 176.20 2kkd h ASP 31 N 0.00 0.00 -0.62 0.41 3.45 -2.01 -2.79 116.42 114.86 2kkd h ASP 31 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 2kkd h ASP 31 Cb 0.41 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.18 2kkd h ASP 31 CO 0.00 0.22 0.00 -0.67 -1.57 0.00 0.00 179.24 177.22 2kkd n ASP 32 N -3.19 4.14 -4.85 6.45 -0.08 -0.68 -4.94 116.55 113.39 2kkd n ASP 32 Ca 0.02 -2.27 -0.32 0.00 -1.51 0.00 0.00 54.79 50.71 2kkd n ASP 32 Cb 0.57 -0.52 -0.05 0.00 2.34 0.00 0.00 41.12 43.46 2kkd n ASP 32 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 2kkd s LEU 33 N -1.48 3.84 0.90 -2.67 1.43 -1.05 -4.94 118.68 114.71 2kkd s LEU 33 Ca 0.46 1.38 -0.12 0.00 -1.03 0.00 0.00 54.13 54.82 2kkd s LEU 33 Cb 0.28 -4.26 0.13 0.00 0.03 0.00 0.00 46.19 42.38 2kkd s LEU 33 CO 0.25 -0.40 1.13 -2.16 0.23 0.00 0.00 176.35 175.41 2kkd s PRO 34 N -3.60 1.21 0.10 1.29 0.04 -1.26 -4.98 135.00 127.80 2kkd s PRO 34 Ca 0.56 0.32 0.04 0.00 0.04 0.00 0.00 61.00 61.96 2kkd s PRO 34 Cb -0.10 -1.84 -0.23 0.00 0.04 0.00 0.00 34.50 32.37 2kkd s PRO 34 CO 0.25 -2.16 1.20 0.00 0.04 0.00 0.00 177.00 176.34 2kkd h ALA 35 N -1.47 0.31 -0.18 8.56 0.00 -2.00 -3.08 119.26 121.41 2kkd h ALA 35 Ca -0.50 -0.94 0.00 0.00 0.00 0.00 0.00 54.91 53.47 2kkd h ALA 35 Cb 1.33 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.04 2kkd h ALA 35 CO 0.62 1.20 0.00 -0.40 0.00 0.00 0.00 179.25 180.67 2kkd n ASP 36 N -3.38 1.90 -0.04 0.00 5.68 -1.26 -3.79 116.55 115.66 2kkd n ASP 36 Ca -0.03 -2.17 -0.10 0.00 -0.50 0.00 0.00 54.79 51.99 2kkd n ASP 36 Cb 0.97 -0.40 -0.09 0.00 -1.14 0.00 0.00 41.12 40.46 2kkd n ASP 36 CO 0.00 0.00 0.00 -0.25 -1.33 0.00 0.00 177.20 175.62 2kkd h TRP 37 N 1.19 -0.04 -0.20 2.11 7.01 -1.92 -3.49 115.95 120.60 2kkd h TRP 37 Ca 0.00 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.00 2kkd h TRP 37 Cb 0.68 0.01 0.00 0.00 -2.10 0.00 0.00 29.16 27.76 2kkd h TRP 37 CO 0.25 0.60 0.00 1.33 -2.79 0.00 0.00 178.44 177.83 2kkd n VAL 38 N -4.73 0.00 -3.48 2.65 0.24 -1.25 -4.17 118.33 107.59 2kkd n VAL 38 Ca -0.07 0.00 -0.43 0.00 -2.04 0.00 0.00 64.34 61.80 2kkd n VAL 38 Cb 0.32 0.00 -0.09 0.00 -1.47 0.00 0.00 33.84 32.59 2kkd n VAL 38 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2kkd n PRO 40 N 5.11 1.22 0.00 0.00 -0.04 -1.26 -1.01 135.00 139.01 2kkd n PRO 40 Ca -0.12 -0.47 0.00 0.00 -0.04 0.00 0.00 63.50 62.88 2kkd n PRO 40 Cb 0.45 -1.59 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 2kkd n PRO 40 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 2kkd n VAL 41 N 2.25 0.00 -0.00 0.52 0.31 -1.26 -4.97 118.33 115.17 2kkd n VAL 41 Ca 0.20 0.00 -0.00 0.00 -0.01 0.00 0.00 64.34 64.53 2kkd n VAL 41 Cb 0.57 -0.36 -0.00 0.00 -0.91 0.00 0.00 33.84 33.14 2kkd n VAL 41 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kkd n GLY 43 N 3.19 3.79 1.19 0.00 0.00 -0.18 -5.04 105.19 108.13 2kkd n GLY 43 Ca -0.01 -0.56 -0.17 0.00 0.00 0.00 0.00 46.02 45.28 2kkd n GLY 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kkd n ALA 44 N 0.00 -1.66 -1.56 4.61 0.00 -1.26 -3.30 120.51 117.34 2kkd n ALA 44 Ca 0.00 0.15 -0.30 0.00 0.00 0.00 0.00 53.44 53.29 2kkd n ALA 44 Cb 0.00 -0.56 0.08 0.00 0.00 0.00 0.00 19.45 18.97 2kkd n ALA 44 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2kkd s PRO 45 N -0.35 2.30 0.57 0.00 0.04 -1.26 0.20 135.00 136.50 2kkd s PRO 45 Ca 0.23 0.72 0.38 0.00 0.04 0.00 0.00 61.00 62.37 2kkd s PRO 45 Cb -0.33 -1.94 1.98 0.00 0.04 0.00 0.00 34.50 34.26 2kkd s PRO 45 CO 0.20 -1.49 2.15 1.57 0.04 0.00 0.00 177.00 179.47 2kkd h LYS 46 N -1.00 0.00 0.00 4.56 2.10 -1.84 0.25 116.57 120.64 2kkd h LYS 46 Ca -0.46 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.19 2kkd h LYS 46 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 2kkd h LYS 46 CO 0.59 0.00 0.00 0.45 -2.00 0.00 0.00 179.45 178.49 2kkd n SER 47 N -2.88 0.00 -1.92 7.07 2.88 -1.26 -2.58 113.62 114.93 2kkd n SER 47 Ca -0.02 0.36 -0.22 0.00 -1.33 0.00 0.00 58.87 57.66 2kkd n SER 47 Cb 0.10 -0.44 0.12 0.00 -0.75 0.00 0.00 64.21 63.24 2kkd n SER 47 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kkd n GLU 48 N -1.44 2.57 -5.05 -1.46 1.02 0.87 -4.96 120.64 112.17 2kkd n GLU 48 Ca 0.06 -3.40 -0.32 0.00 -0.02 0.00 0.00 57.16 53.48 2kkd n GLU 48 Cb 0.21 -2.13 -0.15 0.00 -0.02 0.00 0.00 31.44 29.35 2kkd n GLU 48 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 2kkd s PHE 49 N -3.53 2.58 0.09 -0.32 0.40 -1.06 -1.53 117.98 114.60 2kkd s PHE 49 Ca 0.55 -0.44 0.05 0.00 -0.60 0.00 0.00 56.93 56.49 2kkd s PHE 49 Cb 0.45 -1.63 -0.03 0.00 0.51 0.00 0.00 43.02 42.32 2kkd s PHE 49 CO 0.02 -0.02 -0.12 -1.83 0.70 0.00 0.00 175.22 173.97 2kkd s GLU 50 N -0.39 0.85 -0.37 0.44 -1.05 -0.58 -4.96 118.70 112.64 2kkd s GLU 50 Ca 0.04 -1.07 -0.27 0.00 -0.15 0.00 0.00 54.97 53.51 2kkd s GLU 50 Cb -0.12 -0.70 0.02 0.00 -0.44 0.00 0.00 34.13 32.88 2kkd s GLU 50 CO 0.02 0.14 0.99 0.00 0.95 0.00 0.00 175.26 177.36 2kkd s ALA 51 N -1.87 3.39 0.00 -0.84 0.00 -1.26 -0.53 121.76 120.64 2kkd s ALA 51 Ca 0.02 -0.37 0.00 0.00 0.00 0.00 0.00 51.96 51.62 2kkd s ALA 51 Cb -0.06 -3.63 0.00 0.00 0.00 0.00 0.00 23.12 19.43 2kkd s ALA 51 CO 0.02 -1.68 0.00 0.00 0.00 0.00 0.00 175.76 174.09