#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy n THR 17 N 0.00 2.42 -4.08 2.61 5.66 -1.26 -4.69 114.28 114.95 3kxy n THR 17 Ca 0.00 -0.50 -0.18 0.00 -3.05 0.00 0.00 64.05 60.32 3kxy n THR 17 Cb 0.00 -1.22 -0.02 0.00 -1.55 0.00 0.00 70.33 67.54 3kxy n THR 17 CO 0.00 0.00 0.00 -1.84 -3.05 0.00 0.00 175.07 170.18 3kxy n GLU 18 N 0.17 1.12 -3.39 1.09 0.28 -1.26 -5.15 120.64 113.51 3kxy n GLU 18 Ca 0.09 -2.15 -0.37 0.00 -0.16 0.00 0.00 57.16 54.56 3kxy n GLU 18 Cb 0.39 0.40 -0.07 0.00 1.43 0.00 0.00 31.44 33.59 3kxy n GLU 18 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3kxy s ALA 19 N -2.50 3.52 -0.11 -1.84 0.00 -1.26 -5.07 121.76 114.50 3kxy s ALA 19 Ca 0.10 -0.32 0.00 0.00 0.00 0.00 0.00 51.96 51.73 3kxy s ALA 19 Cb -0.01 -2.57 0.02 0.00 0.00 0.00 0.00 23.12 20.57 3kxy s ALA 19 CO 0.06 -0.02 -0.09 0.54 0.00 0.00 0.00 175.76 176.25 3kxy s VAL 20 N 0.70 1.11 0.00 0.00 0.11 -1.26 -4.48 120.40 116.57 3kxy s VAL 20 Ca 0.22 -0.36 0.00 0.00 -2.93 0.00 0.00 61.98 58.90 3kxy s VAL 20 Cb -0.14 -1.09 0.00 0.00 -1.53 0.00 0.00 36.38 33.62 3kxy s VAL 20 CO 0.08 0.38 0.00 0.61 -3.33 0.00 0.00 175.10 172.83 3kxy n GLY 21 N 4.70 0.80 3.30 6.54 0.00 0.23 -4.83 105.19 115.93 3kxy n GLY 21 Ca -0.15 -1.90 -0.10 0.00 0.00 0.00 0.00 46.02 43.86 3kxy n GLY 21 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 3kxy s HIS 22 N 0.83 -0.65 -0.08 1.61 2.46 -1.26 -1.36 115.29 116.83 3kxy s HIS 22 Ca 0.00 1.37 -0.03 0.00 0.47 0.00 0.00 55.06 56.87 3kxy s HIS 22 Cb 0.00 0.30 0.04 0.00 -0.13 0.00 0.00 32.58 32.79 3kxy s HIS 22 CO 0.00 -0.36 0.10 0.12 -2.47 0.00 0.00 174.74 172.13 3kxy s PHE 23 N 1.45 0.00 -1.36 3.88 5.36 0.19 -4.92 117.98 122.58 3kxy s PHE 23 Ca -0.09 0.25 -0.03 0.00 -0.96 0.00 0.00 56.93 56.10 3kxy s PHE 23 Cb -0.08 -0.45 -0.00 0.00 -0.34 0.00 0.00 43.02 42.15 3kxy s PHE 23 CO -0.13 -0.29 0.49 0.39 -1.46 0.00 0.00 175.22 174.21 3kxy n GLU 24 N 5.30 -3.15 -0.70 10.12 -0.58 -1.26 -1.21 120.64 129.17 3kxy n GLU 24 Ca -0.04 0.42 0.00 0.00 -0.42 0.00 0.00 57.16 57.12 3kxy n GLU 24 Cb 0.50 -4.51 0.00 0.00 -0.57 0.00 0.00 31.44 26.86 3kxy n GLU 24 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kxy n GLY 25 N -1.92 1.37 3.53 0.62 0.00 -1.26 -5.01 105.19 102.52 3kxy n GLY 25 Ca -0.28 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.41 3kxy n GLY 25 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kxy s ARG 26 N -0.09 2.45 0.48 1.61 0.52 -0.35 -5.12 118.95 118.45 3kxy s ARG 26 Ca 0.00 -0.76 -0.20 0.00 -0.52 0.00 0.00 55.73 54.26 3kxy s ARG 26 Cb 0.00 -2.40 -0.09 0.00 0.52 0.00 0.00 34.95 32.98 3kxy s ARG 26 CO 0.00 0.60 1.01 -1.54 0.02 0.00 0.00 175.30 175.39 3kxy s SER 27 N -1.17 6.51 -0.01 0.23 1.04 -1.26 0.53 113.70 119.57 3kxy s SER 27 Ca 0.14 1.82 0.02 0.00 0.48 0.00 0.00 55.95 58.41 3kxy s SER 27 Cb -0.11 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.46 3kxy s SER 27 CO 0.04 -0.66 -0.07 -0.69 0.98 0.00 0.00 173.24 172.85 3kxy s VAL 28 N -2.13 0.56 0.04 5.02 1.01 -0.47 -4.81 120.40 119.62 3kxy s VAL 28 Ca 0.65 -0.27 0.01 0.00 0.00 0.00 0.00 61.98 62.36 3kxy s VAL 28 Cb -0.13 -0.50 -0.03 0.00 0.00 0.00 0.00 36.38 35.72 3kxy s VAL 28 CO 0.20 0.17 -0.05 0.42 0.00 0.00 0.00 175.10 175.85 3kxy s THR 29 N 0.05 0.30 0.22 3.92 -4.23 -1.26 0.76 115.64 115.40 3kxy s THR 29 Ca -0.00 -1.17 -0.30 0.00 -1.18 0.00 0.00 61.69 59.04 3kxy s THR 29 Cb -0.05 -0.65 -0.10 0.00 1.34 0.00 0.00 72.50 73.04 3kxy s THR 29 CO -0.00 -0.57 1.47 -0.13 -0.54 0.00 0.00 174.62 174.85 3kxy s ARG 30 N -2.03 4.26 0.18 3.99 1.81 -1.26 -5.03 118.95 120.87 3kxy s ARG 30 Ca -0.09 2.30 0.09 0.00 -1.72 0.00 0.00 55.73 56.31 3kxy s ARG 30 Cb -0.06 -3.13 -0.04 0.00 -0.45 0.00 0.00 34.95 31.26 3kxy s ARG 30 CO -0.02 -0.47 -0.19 0.00 -0.68 0.00 0.00 175.30 173.94 3kxy s ALA 31 N 0.35 2.10 0.21 2.13 0.00 -1.26 -5.13 121.76 120.17 3kxy s ALA 31 Ca 0.62 -1.53 -0.29 0.00 0.00 0.00 0.00 51.96 50.76 3kxy s ALA 31 Cb -0.42 -0.20 -0.09 0.00 0.00 0.00 0.00 23.12 22.41 3kxy s ALA 31 CO 0.39 0.25 0.89 0.00 0.00 0.00 0.00 175.76 177.30 3kxy s ALA 32 N -2.07 3.37 -0.01 0.00 0.00 -1.26 -5.00 121.76 116.79 3kxy s ALA 32 Ca 0.17 0.54 -0.30 0.00 0.00 0.00 0.00 51.96 52.37 3kxy s ALA 32 Cb -0.06 -3.14 -0.06 0.00 0.00 0.00 0.00 23.12 19.87 3kxy s ALA 32 CO 0.07 0.23 1.53 0.08 0.00 0.00 0.00 175.76 177.67 3kxy s VAL 33 N -1.13 3.54 0.00 0.00 1.01 -1.26 -5.33 120.40 117.23 3kxy s VAL 33 Ca 0.40 0.86 0.00 0.00 0.00 0.00 0.00 61.98 63.24 3kxy s VAL 33 Cb -0.25 -3.56 0.00 0.00 0.00 0.00 0.00 36.38 32.57 3kxy s VAL 33 CO 0.30 -0.03 0.00 -2.11 0.00 0.00 0.00 175.10 173.26 3kxy n ARG 34 N 6.00 0.00 0.00 2.72 1.85 -1.26 -5.37 116.66 120.60 3kxy n ARG 34 Ca 0.15 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 57.00 3kxy n ARG 34 Cb 0.43 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.84 3kxy n ARG 34 CO 0.00 0.00 0.00 -1.13 -0.01 0.00 0.00 177.63 176.49 3kxy n SER 58 N 0.00 0.00 -0.11 2.89 3.41 -1.26 -5.33 113.62 113.21 3kxy n SER 58 Ca 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.51 3kxy n SER 58 Cb 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 63.93 3kxy n SER 58 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3kxy h GLU 59 N 0.00 0.56 0.00 4.33 5.08 -2.07 -2.25 114.58 120.23 3kxy h GLU 59 Ca 0.00 -0.16 -0.05 0.00 -1.00 0.00 0.00 59.36 58.16 3kxy h GLU 59 Cb 0.00 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 3kxy h GLU 59 CO 0.00 0.66 -0.22 -0.56 -1.00 0.00 0.00 179.01 177.89 3kxy h GLN 60 N 0.39 0.00 -0.07 2.33 3.07 -2.06 -2.78 115.11 115.99 3kxy h GLN 60 Ca 0.10 0.00 -0.10 0.00 0.09 0.00 0.00 58.65 58.74 3kxy h GLN 60 Cb 0.37 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.92 3kxy h GLN 60 CO 0.01 0.22 -0.42 0.00 0.09 0.00 0.00 178.83 178.73 3kxy h ALA 61 N 1.78 1.18 0.22 0.06 0.00 -1.86 -2.65 119.26 117.99 3kxy h ALA 61 Ca -0.00 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 3kxy h ALA 61 Cb 0.42 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.14 3kxy h ALA 61 CO 0.03 0.57 -0.10 -0.07 0.00 0.00 0.00 179.25 179.67 3kxy h LEU 62 N 0.12 -0.25 -0.16 0.00 3.38 -1.16 -2.70 115.31 114.55 3kxy h LEU 62 Ca 0.01 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kxy h LEU 62 Cb 0.79 0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.61 3kxy h LEU 62 CO 0.06 -0.09 0.00 0.00 0.09 0.00 0.00 178.44 178.50 3kxy n GLN 63 N -5.17 0.07 -0.00 1.13 6.02 -1.19 -1.76 117.38 116.47 3kxy n GLN 63 Ca -0.09 0.24 -0.13 0.00 -0.01 0.00 0.00 57.00 57.01 3kxy n GLN 63 Cb 0.17 -1.61 -0.10 0.00 1.02 0.00 0.00 30.24 29.73 3kxy n GLN 63 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.06 175.96 3kxy h ARG 64 N 0.00 -0.03 0.00 -1.09 2.43 -1.13 -3.19 114.38 111.38 3kxy h ARG 64 Ca 0.00 0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 59.01 3kxy h ARG 64 Cb 0.36 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.89 3kxy h ARG 64 CO 0.00 0.43 -1.47 -0.11 -1.51 0.00 0.00 179.97 177.31 3kxy n LEU 65 N -4.88 0.77 -0.08 3.80 7.94 -1.20 -2.43 117.00 120.91 3kxy n LEU 65 Ca -0.08 0.34 -0.08 0.00 -1.11 0.00 0.00 56.01 55.07 3kxy n LEU 65 Cb 0.24 0.09 -0.01 0.00 0.53 0.00 0.00 43.42 44.27 3kxy n LEU 65 CO 0.33 0.14 0.96 0.00 -1.11 0.00 0.00 177.39 177.71 3kxy h ALA 66 N 1.46 0.35 -0.09 1.96 0.00 -1.46 -2.21 119.26 119.28 3kxy h ALA 66 Ca -0.17 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.68 3kxy h ALA 66 Cb 1.56 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.28 3kxy h ALA 66 CO 0.04 -0.24 -0.25 0.22 0.00 0.00 0.00 179.25 179.03 3kxy h ASP 67 N 0.31 0.15 0.00 0.00 3.58 -1.72 -3.46 116.42 115.28 3kxy h ASP 67 Ca 0.12 -0.04 0.00 0.00 0.42 0.00 0.00 57.03 57.53 3kxy h ASP 67 Cb 0.03 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.04 3kxy h ASP 67 CO -0.08 0.41 0.00 0.61 -2.88 0.00 0.00 179.24 177.30 3kxy n GLY 68 N -0.66 0.88 3.61 -0.78 0.00 -0.83 -5.09 105.19 102.31 3kxy n GLY 68 Ca -0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.58 3kxy n GLY 68 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kxy s ASP 69 N -0.35 6.31 0.12 1.61 1.01 -1.02 -5.00 116.67 119.36 3kxy s ASP 69 Ca 0.00 1.05 -0.02 0.00 0.71 0.00 0.00 52.55 54.29 3kxy s ASP 69 Cb 0.00 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.35 3kxy s ASP 69 CO 0.00 -1.41 0.31 -0.83 0.21 0.00 0.00 175.17 173.45 3kxy s GLY 70 N 4.16 2.12 -0.21 0.21 0.00 -1.26 -4.13 107.32 108.22 3kxy s GLY 70 Ca 0.65 -0.74 -0.18 0.00 0.00 0.00 0.00 44.72 44.45 3kxy s GLY 70 CO 0.31 -0.69 0.50 -1.59 0.00 0.00 0.00 173.10 171.63 3kxy s THR 71 N -1.64 5.12 0.14 0.90 2.01 -1.26 -5.03 115.64 115.87 3kxy s THR 71 Ca 0.38 0.90 -0.33 0.00 0.31 0.00 0.00 61.69 62.95 3kxy s THR 71 Cb -0.12 -3.82 -0.12 0.00 0.01 0.00 0.00 72.50 68.45 3kxy s THR 71 CO 0.27 0.18 1.73 -2.65 -0.69 0.00 0.00 174.62 173.46 3kxy n PRO 72 N 4.80 2.52 0.26 4.92 -0.02 -1.26 -4.88 135.00 141.34 3kxy n PRO 72 Ca -0.05 0.91 0.15 0.00 -2.02 0.00 0.00 63.50 62.49 3kxy n PRO 72 Cb 0.50 -2.75 0.59 0.00 -0.02 0.00 0.00 33.50 31.82 3kxy n PRO 72 CO 0.00 0.00 0.00 1.37 1.98 0.00 0.00 175.50 178.85 3kxy h LEU 73 N 7.31 0.00 -0.32 2.45 8.10 -1.96 -2.38 115.31 128.52 3kxy h LEU 73 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.54 3kxy h LEU 73 Cb 1.23 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.45 3kxy h LEU 73 CO 0.93 0.05 -0.05 -0.62 -4.11 0.00 0.00 178.44 174.64 3kxy n GLU 74 N -3.16 0.99 -0.08 0.17 1.02 -1.26 -3.94 120.64 114.38 3kxy n GLU 74 Ca 0.01 -0.32 -0.22 0.00 -0.02 0.00 0.00 57.16 56.61 3kxy n GLU 74 Cb 0.35 -1.49 -0.12 0.00 -0.02 0.00 0.00 31.44 30.16 3kxy n GLU 74 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kxy n ALA 75 N -0.73 1.06 -1.71 0.62 0.00 -0.90 -4.97 120.51 113.88 3kxy n ALA 75 Ca 0.18 -0.79 -0.32 0.00 0.00 0.00 0.00 53.44 52.51 3kxy n ALA 75 Cb 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 19.45 19.34 3kxy n ALA 75 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 3kxy s ARG 76 N -2.50 3.47 0.69 0.00 3.03 -1.23 -5.02 118.95 117.40 3kxy s ARG 76 Ca -0.30 1.11 -0.15 0.00 2.03 0.00 0.00 55.73 58.41 3kxy s ARG 76 Cb 0.09 -2.06 0.02 0.00 -1.03 0.00 0.00 34.95 31.97 3kxy s ARG 76 CO 0.63 -0.68 1.16 0.95 -1.13 0.00 0.00 175.30 176.24 3kxy s THR 77 N -2.56 2.73 -0.03 4.99 -4.23 -1.26 -5.02 115.64 110.26 3kxy s THR 77 Ca 0.62 0.35 -0.02 0.00 -1.18 0.00 0.00 61.69 61.46 3kxy s THR 77 Cb -0.14 -2.90 0.01 0.00 1.34 0.00 0.00 72.50 70.81 3kxy s THR 77 CO 0.37 -0.19 0.08 0.54 -0.54 0.00 0.00 174.62 174.87 3kxy s VAL 78 N -2.12 -0.01 -0.01 2.29 0.11 -1.26 -5.14 120.40 114.26 3kxy s VAL 78 Ca 0.71 0.05 0.02 0.00 -2.93 0.00 0.00 61.98 59.83 3kxy s VAL 78 Cb -0.25 -0.12 0.00 0.00 -1.53 0.00 0.00 36.38 34.48 3kxy s VAL 78 CO 0.43 0.02 -0.06 -0.60 -3.33 0.00 0.00 175.10 171.55 3kxy s ARG 79 N 0.29 0.58 -0.57 1.54 3.52 -1.26 -5.10 118.95 117.95 3kxy s ARG 79 Ca -0.02 -0.21 -0.27 0.00 -0.13 0.00 0.00 55.73 55.10 3kxy s ARG 79 Cb -0.03 -0.57 0.03 0.00 -1.56 0.00 0.00 34.95 32.82 3kxy s ARG 79 CO -0.01 0.10 1.12 0.50 -0.81 0.00 0.00 175.30 176.20 3kxy s ARG 80 N 0.05 3.48 0.00 5.12 3.52 -1.26 -5.36 118.95 124.51 3kxy s ARG 80 Ca -0.00 0.14 0.21 0.00 -0.13 0.00 0.00 55.73 55.94 3kxy s ARG 80 Cb -0.05 -4.02 0.17 0.00 -1.56 0.00 0.00 34.95 29.49 3kxy s ARG 80 CO -0.00 -1.61 1.17 -2.13 -0.81 0.00 0.00 175.30 171.92