#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knn s ILE 4 N 0.00 2.20 -0.04 -0.18 1.01 -1.22 0.80 121.20 123.76 3knn s ILE 4 Ca 0.00 -0.91 0.05 0.00 0.00 0.00 0.00 60.65 59.79 3knn s ILE 4 Cb 0.00 -1.91 -0.02 0.00 0.01 0.00 0.00 42.46 40.53 3knn s ILE 4 CO 0.00 0.53 -0.18 -0.60 0.00 0.00 0.00 174.94 174.70 3knn s ARG 5 N 1.05 2.40 -0.16 2.79 3.52 -1.22 -1.24 118.95 126.09 3knn s ARG 5 Ca -0.01 -0.76 0.00 0.00 -0.13 0.00 0.00 55.73 54.83 3knn s ARG 5 Cb -0.14 -2.28 0.01 0.00 -1.56 0.00 0.00 34.95 30.97 3knn s ARG 5 CO -0.07 0.61 -0.17 0.96 -0.81 0.00 0.00 175.30 175.82 3knn s ILE 6 N -0.70 2.47 -0.31 4.11 -4.36 -0.32 -0.17 121.20 121.92 3knn s ILE 6 Ca 0.11 -0.83 -0.13 0.00 -0.26 0.00 0.00 60.65 59.55 3knn s ILE 6 Cb -0.10 -2.04 -0.03 0.00 1.25 0.00 0.00 42.46 41.53 3knn s ILE 6 CO 0.00 0.52 0.25 -0.54 0.24 0.00 0.00 174.94 175.41 3knn s LYS 7 N 0.99 3.74 -0.19 0.37 -0.14 0.77 -2.36 119.74 122.92 3knn s LYS 7 Ca -0.02 -0.41 -0.04 0.00 -1.36 0.00 0.00 55.97 54.14 3knn s LYS 7 Cb -0.15 -3.73 -0.02 0.00 -1.68 0.00 0.00 37.83 32.25 3knn s LYS 7 CO -0.04 -0.33 -0.03 -0.51 -0.76 0.00 0.00 175.35 173.68 3knn s LEU 8 N 1.82 3.13 0.00 3.17 1.43 0.13 -0.75 118.68 127.60 3knn s LEU 8 Ca 0.08 -0.25 0.00 0.00 -1.03 0.00 0.00 54.13 52.94 3knn s LEU 8 Cb -0.17 -1.78 0.00 0.00 0.03 0.00 0.00 46.19 44.27 3knn s LEU 8 CO 0.11 0.07 0.00 0.54 0.23 0.00 0.00 176.35 177.30 3knn n ARG 9 N 4.20 0.00 0.00 1.70 1.74 -1.16 0.43 116.66 123.58 3knn n ARG 9 Ca -0.17 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.91 3knn n ARG 9 Cb 0.52 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.96 3knn n ARG 9 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knn n GLY 10 N 3.36 0.62 0.00 -0.13 0.00 -1.26 -4.67 105.19 103.10 3knn n GLY 10 Ca 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 44.90 3knn n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3knn n PHE 11 N 7.07 0.00 -1.11 1.61 0.99 -1.25 -4.19 117.46 120.58 3knn n PHE 11 Ca 0.00 0.00 -0.43 0.00 -0.00 0.00 0.00 57.45 57.02 3knn n PHE 11 Cb 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 39.48 38.42 3knn n PHE 11 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3knn n ASP 12 N -0.29 0.52 -1.69 4.37 -0.08 -1.26 -4.39 116.55 113.73 3knn n ASP 12 Ca 0.00 0.78 -0.12 0.00 -1.51 0.00 0.00 54.79 53.95 3knn n ASP 12 Cb 0.00 -0.59 0.04 0.00 2.34 0.00 0.00 41.12 42.91 3knn n ASP 12 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3knn n HIS 13 N 2.08 1.22 0.00 -0.67 1.44 -1.26 -3.01 115.22 115.02 3knn n HIS 13 Ca 0.18 -1.50 0.00 0.00 -2.01 0.00 0.00 57.72 54.39 3knn n HIS 13 Cb -0.01 -0.74 0.00 0.00 0.12 0.00 0.00 29.99 29.36 3knn n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3knn n LYS 14 N 0.32 2.04 -0.68 -1.40 5.02 -1.26 -4.42 118.16 117.78 3knn n LYS 14 Ca 0.24 0.00 0.06 0.00 -2.02 0.00 0.00 58.31 56.59 3knn n LYS 14 Cb 0.70 -0.50 0.33 0.00 -0.02 0.00 0.00 35.03 35.54 3knn n LYS 14 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 3knn n THR 15 N -0.34 2.06 0.00 -0.18 -2.24 -1.16 -2.54 114.28 109.88 3knn n THR 15 Ca 0.00 -1.11 0.00 0.00 -2.27 0.00 0.00 64.05 60.67 3knn n THR 15 Cb 0.00 -0.20 0.00 0.00 -2.10 0.00 0.00 70.33 68.03 3knn n THR 15 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3knn n LEU 16 N 0.65 0.00 -0.03 3.22 -0.00 -1.20 -4.48 117.00 115.16 3knn n LEU 16 Ca 0.23 -0.00 -0.21 0.00 -0.00 0.00 0.00 56.01 56.02 3knn n LEU 16 Cb 0.96 0.00 -0.13 0.00 -0.00 0.00 0.00 43.42 44.24 3knn n LEU 16 CO 0.25 0.00 -0.47 -0.78 -0.00 0.00 0.00 177.39 176.39 3knn h ASP 17 N 0.00 0.26 0.22 1.96 3.58 -1.77 -3.21 116.42 117.46 3knn h ASP 17 Ca 0.00 -0.78 -0.01 0.00 0.42 0.00 0.00 57.03 56.65 3knn h ASP 17 Cb 0.00 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 40.97 3knn h ASP 17 CO 0.00 1.59 -0.11 0.00 -2.88 0.00 0.00 179.24 177.84 3knn h ALA 18 N -0.15 -0.30 0.00 -0.78 0.00 -1.81 -2.46 119.26 113.77 3knn h ALA 18 Ca -0.32 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.39 3knn h ALA 18 Cb 1.64 0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.54 3knn h ALA 18 CO -0.01 -0.37 0.00 -1.13 0.00 0.00 0.00 179.25 177.73 3knn n SER 19 N -4.99 0.00 -0.07 0.00 3.41 -1.26 -1.80 113.62 108.91 3knn n SER 19 Ca -0.08 -0.49 -0.13 0.00 -0.26 0.00 0.00 58.87 57.92 3knn n SER 19 Cb 0.26 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.15 3knn n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3knn n ALA 20 N -0.51 1.98 0.73 7.33 0.00 -1.14 -4.42 120.51 124.50 3knn n ALA 20 Ca 0.00 -0.55 0.01 0.00 0.00 0.00 0.00 53.44 52.90 3knn n ALA 20 Cb 0.00 0.28 0.07 0.00 0.00 0.00 0.00 19.45 19.81 3knn n ALA 20 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3knn n GLN 21 N -3.37 0.37 -0.03 0.00 7.27 -0.75 -2.55 117.38 118.32 3knn n GLN 21 Ca -0.26 0.00 -0.01 0.00 0.07 0.00 0.00 57.00 56.80 3knn n GLN 21 Cb 0.71 -1.10 -0.00 0.00 2.41 0.00 0.00 30.24 32.25 3knn n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 3knn h LYS 22 N 0.00 0.00 0.00 3.69 3.11 -1.76 -2.99 116.57 118.62 3knn h LYS 22 Ca 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 3knn h LYS 22 Cb 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.23 3knn h LYS 22 CO 0.00 0.00 0.00 -0.89 -2.81 0.00 0.00 179.45 175.75 3knn n ILE 23 N -3.39 0.72 -0.08 2.00 5.41 -1.06 0.14 119.36 123.11 3knn n ILE 23 Ca -0.02 0.18 -0.22 0.00 1.00 0.00 0.00 62.75 63.68 3knn n ILE 23 Cb 0.08 -1.18 -0.12 0.00 -0.71 0.00 0.00 39.64 37.71 3knn n ILE 23 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 3knn n VAL 24 N -1.18 1.60 0.05 1.39 0.31 -1.16 -4.12 118.33 115.22 3knn n VAL 24 Ca 0.00 -0.43 0.07 0.00 -0.01 0.00 0.00 64.34 63.96 3knn n VAL 24 Cb 0.00 -1.76 -0.07 0.00 -0.91 0.00 0.00 33.84 31.10 3knn n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3knn n GLU 25 N -3.80 0.63 0.00 5.55 1.02 -0.09 -2.43 120.64 121.52 3knn n GLU 25 Ca -0.40 0.08 0.12 0.00 -0.02 0.00 0.00 57.16 56.94 3knn n GLU 25 Cb 0.92 -1.74 0.63 0.00 -0.02 0.00 0.00 31.44 31.23 3knn n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3knn n ALA 26 N -2.29 2.26 -0.11 0.62 0.00 0.38 -2.92 120.51 118.45 3knn n ALA 26 Ca -0.06 -0.12 -0.23 0.00 0.00 0.00 0.00 53.44 53.03 3knn n ALA 26 Cb 0.67 -1.38 -0.08 0.00 0.00 0.00 0.00 19.45 18.66 3knn n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knn n ALA 27 N -1.18 1.59 -0.61 0.00 0.00 -1.22 -3.97 120.51 115.11 3knn n ALA 27 Ca 0.14 -0.87 -0.09 0.00 0.00 0.00 0.00 53.44 52.62 3knn n ALA 27 Cb 0.15 0.20 -0.09 0.00 0.00 0.00 0.00 19.45 19.71 3knn n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3knn n ARG 28 N -3.91 1.29 0.00 0.00 1.74 -1.02 -1.00 116.66 113.76 3knn n ARG 28 Ca -0.42 -0.68 0.00 0.00 -0.77 0.00 0.00 57.85 55.97 3knn n ARG 28 Cb 0.81 -1.86 0.00 0.00 -1.02 0.00 0.00 32.46 30.39 3knn n ARG 28 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 3knn n ARG 29 N 2.84 0.00 -0.06 5.56 0.63 -1.24 -4.95 116.66 119.44 3knn n ARG 29 Ca 0.28 0.00 -0.03 0.00 -0.92 0.00 0.00 57.85 57.17 3knn n ARG 29 Cb 0.51 -0.01 -0.16 0.00 0.45 0.00 0.00 32.46 33.25 3knn n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3knn n SER 30 N -1.63 0.07 0.00 6.15 3.41 -0.21 -5.06 113.62 116.35 3knn n SER 30 Ca 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 58.87 58.64 3knn n SER 30 Cb 0.00 1.23 0.00 0.00 -0.26 0.00 0.00 64.21 65.18 3knn n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3knn n GLY 31 N 1.58 5.46 0.00 5.00 0.00 -0.17 -4.02 105.19 113.04 3knn n GLY 31 Ca -0.23 -1.17 0.00 0.00 0.00 0.00 0.00 46.02 44.62 3knn n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knn n ALA 32 N -3.00 0.00 -2.19 4.61 0.00 -1.26 -4.73 120.51 113.95 3knn n ALA 32 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.06 3knn n ALA 32 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 3knn n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3knn s GLN 33 N 0.00 4.25 -0.09 0.00 -0.21 -1.26 -4.37 119.66 117.98 3knn s GLN 33 Ca 0.00 0.81 0.05 0.00 0.02 0.00 0.00 55.36 56.24 3knn s GLN 33 Cb 0.00 -3.09 -0.00 0.00 1.00 0.00 0.00 33.01 30.92 3knn s GLN 33 CO 0.00 0.53 -0.24 0.08 -2.12 0.00 0.00 175.29 173.55 3knn s VAL 34 N -1.29 2.01 -0.22 1.09 1.01 -1.26 -2.63 120.40 119.11 3knn s VAL 34 Ca 0.36 -1.01 -0.28 0.00 0.00 0.00 0.00 61.98 61.05 3knn s VAL 34 Cb -0.19 -1.73 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 3knn s VAL 34 CO 0.21 0.55 2.20 -0.94 0.00 0.00 0.00 175.10 177.13 3knn s SER 35 N 0.21 5.48 0.67 3.32 1.04 0.57 -4.88 113.70 120.10 3knn s SER 35 Ca -0.14 1.88 -0.13 0.00 0.48 0.00 0.00 55.95 58.05 3knn s SER 35 Cb -0.17 -2.51 -0.11 0.00 0.10 0.00 0.00 66.02 63.33 3knn s SER 35 CO 0.07 -1.94 -0.51 0.61 0.98 0.00 0.00 173.24 172.45 3knn n GLY 36 N 5.73 -3.25 3.55 7.32 0.00 -1.26 -3.15 105.19 114.12 3knn n GLY 36 Ca 0.29 -0.51 -0.41 0.00 0.00 0.00 0.00 46.02 45.39 3knn n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3knn n PRO 37 N 1.71 1.33 -3.31 1.61 -0.02 -1.26 -4.67 135.00 130.39 3knn n PRO 37 Ca -0.00 0.24 -0.40 0.00 -2.02 0.00 0.00 63.50 61.32 3knn n PRO 37 Cb 0.40 -3.11 -0.08 0.00 -0.02 0.00 0.00 33.50 30.69 3knn n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3knn s ILE 38 N 9.85 5.11 -0.72 4.25 -4.36 0.09 -4.95 121.20 130.47 3knn s ILE 38 Ca 1.03 0.62 -0.26 0.00 -0.26 0.00 0.00 60.65 61.79 3knn s ILE 38 Cb -0.40 -3.79 0.04 0.00 1.25 0.00 0.00 42.46 39.56 3knn s ILE 38 CO 0.34 0.06 1.19 -2.16 0.24 0.00 0.00 174.94 174.61 3knn s PRO 39 N 2.21 3.18 0.22 0.37 0.04 -1.26 -1.57 135.00 138.19 3knn s PRO 39 Ca 0.18 -0.44 -0.15 0.00 0.04 0.00 0.00 61.00 60.63 3knn s PRO 39 Cb -0.16 -4.22 -0.08 0.00 0.04 0.00 0.00 34.50 30.09 3knn s PRO 39 CO 0.10 -2.05 0.64 -0.48 0.04 0.00 0.00 177.00 175.25 3knn s LEU 40 N 5.22 4.24 -0.36 -3.56 2.34 -1.26 -4.91 118.68 120.39 3knn s LEU 40 Ca 0.31 1.19 -0.18 0.00 0.06 0.00 0.00 54.13 55.51 3knn s LEU 40 Cb -0.10 -3.62 -0.10 0.00 -0.56 0.00 0.00 46.19 41.80 3knn s LEU 40 CO 0.13 -0.02 1.16 -0.81 -1.06 0.00 0.00 176.35 175.75 3knn n PRO 41 N 0.33 0.00 -1.73 1.48 -0.04 -1.26 -4.32 135.00 129.47 3knn n PRO 41 Ca -0.01 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.02 3knn n PRO 41 Cb 0.52 -0.72 -0.03 0.00 -0.04 0.00 0.00 33.50 33.23 3knn n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3knn s THR 42 N 3.58 3.15 -0.21 0.52 2.01 -1.26 -4.76 115.64 118.67 3knn s THR 42 Ca 0.62 0.15 -0.21 0.00 0.31 0.00 0.00 61.69 62.55 3knn s THR 42 Cb -0.67 -3.22 -0.02 0.00 0.01 0.00 0.00 72.50 68.60 3knn s THR 42 CO 0.28 -0.15 0.67 -0.13 -0.69 0.00 0.00 174.62 174.60 3knn s ARG 43 N 6.34 4.20 0.00 4.92 0.52 -0.98 -4.86 118.95 129.08 3knn s ARG 43 Ca 0.94 0.67 0.00 0.00 -0.52 0.00 0.00 55.73 56.82 3knn s ARG 43 Cb -0.28 -3.60 0.00 0.00 0.52 0.00 0.00 34.95 31.59 3knn s ARG 43 CO 0.33 -0.31 0.00 0.28 0.02 0.00 0.00 175.30 175.62 3knn n VAL 44 N 4.85 0.00 0.00 3.52 0.31 -1.26 0.10 118.33 125.86 3knn n VAL 44 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3knn n VAL 44 Cb 0.49 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.42 3knn n VAL 44 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3knn n ARG 45 N 0.00 0.00 -1.53 5.55 0.00 -1.25 -4.20 116.66 115.23 3knn n ARG 45 Ca 0.00 0.00 -0.21 0.00 -0.00 0.00 0.00 57.85 57.64 3knn n ARG 45 Cb 0.00 0.00 0.14 0.00 0.00 0.00 0.00 32.46 32.60 3knn n ARG 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 3knn n ARG 46 N 0.00 -0.74 0.00 -0.14 1.74 -1.26 -1.47 116.66 114.79 3knn n ARG 46 Ca 0.00 -1.61 0.00 0.00 -0.77 0.00 0.00 57.85 55.47 3knn n ARG 46 Cb 0.00 -0.89 0.00 0.00 -1.02 0.00 0.00 32.46 30.55 3knn n ARG 46 CO 0.00 0.00 0.00 1.97 -1.52 0.00 0.00 177.63 178.08 3knn n PHE 47 N -3.16 0.00 -4.08 -1.55 1.16 -1.21 -4.96 117.46 103.67 3knn n PHE 47 Ca 0.12 0.00 -0.35 0.00 -1.87 0.00 0.00 57.45 55.35 3knn n PHE 47 Cb 0.43 0.00 -0.09 0.00 -1.61 0.00 0.00 39.48 38.20 3knn n PHE 47 CO 0.00 0.00 0.00 0.99 -1.87 0.00 0.00 176.76 175.88 3knn s THR 48 N 0.00 4.72 0.05 1.97 2.01 -1.26 -3.39 115.64 119.74 3knn s THR 48 Ca 0.00 -0.06 0.09 0.00 0.31 0.00 0.00 61.69 62.02 3knn s THR 48 Cb 0.00 -3.10 -0.03 0.00 0.01 0.00 0.00 72.50 69.38 3knn s THR 48 CO 0.00 0.50 -0.24 0.54 -0.69 0.00 0.00 174.62 174.73 3knn s VAL 49 N 0.05 2.37 -0.40 3.82 0.11 -1.20 -4.99 120.40 120.17 3knn s VAL 49 Ca 0.05 -1.34 -0.20 0.00 -2.93 0.00 0.00 61.98 57.56 3knn s VAL 49 Cb -0.12 -1.96 0.01 0.00 -1.53 0.00 0.00 36.38 32.78 3knn s VAL 49 CO 0.01 0.34 0.61 0.27 -3.33 0.00 0.00 175.10 173.00 3knn s ILE 50 N -0.86 4.89 0.00 7.04 -0.00 -1.26 -1.86 121.20 129.14 3knn s ILE 50 Ca 0.13 0.27 0.00 0.00 -0.00 0.00 0.00 60.65 61.05 3knn s ILE 50 Cb -0.10 -4.12 0.00 0.00 -0.00 0.00 0.00 42.46 38.24 3knn s ILE 50 CO 0.03 -0.44 0.50 0.54 -0.00 0.00 0.00 174.94 175.58 3knn n ARG 51 N 6.08 0.00 -1.43 0.37 1.74 -1.26 -4.61 116.66 117.56 3knn n ARG 51 Ca -0.02 0.50 -0.39 0.00 -0.77 0.00 0.00 57.85 57.17 3knn n ARG 51 Cb 0.48 -0.83 0.03 0.00 -1.02 0.00 0.00 32.46 31.11 3knn n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knn n GLY 52 N -0.92 -1.80 0.06 -0.13 0.00 -1.26 -4.87 105.19 96.27 3knn n GLY 52 Ca 0.00 -0.12 0.13 0.00 0.00 0.00 0.00 46.02 46.03 3knn n GLY 52 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3knn n PRO 53 N 0.37 0.27 0.00 1.61 -0.04 -1.26 -4.69 135.00 131.26 3knn n PRO 53 Ca 0.11 -0.11 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3knn n PRO 53 Cb 0.46 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.42 3knn n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3knn n PHE 54 N -1.27 0.00 -3.26 0.54 7.35 -1.26 -5.09 117.46 114.47 3knn n PHE 54 Ca 0.09 0.00 -0.05 0.00 -0.76 0.00 0.00 57.45 56.73 3knn n PHE 54 Cb 0.32 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.12 3knn n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 3knn s LYS 55 N 0.00 0.69 -0.42 -4.13 -2.85 -1.26 -4.98 119.74 106.79 3knn s LYS 55 Ca 0.00 -0.29 0.08 0.00 -1.00 0.00 0.00 55.97 54.77 3knn s LYS 55 Cb 0.00 -0.16 0.33 0.00 -2.06 0.00 0.00 37.83 35.94 3knn s LYS 55 CO 0.00 -1.16 0.96 0.72 0.10 0.00 0.00 175.35 175.97 3knn n HIS 56 N 4.59 -1.61 0.00 1.78 8.25 -1.26 -5.01 115.22 121.96 3knn n HIS 56 Ca 0.09 -2.83 0.00 0.00 -0.26 0.00 0.00 57.72 54.72 3knn n HIS 56 Cb 0.52 0.78 0.00 0.00 1.12 0.00 0.00 29.99 32.42 3knn n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3knn n LYS 57 N 0.33 0.00 -3.86 -0.41 4.76 -1.26 -4.59 118.16 113.14 3knn n LYS 57 Ca 0.14 0.00 -0.09 0.00 -2.87 0.00 0.00 58.31 55.49 3knn n LYS 57 Cb 0.68 -1.43 -0.05 0.00 -1.84 0.00 0.00 35.03 32.39 3knn n LYS 57 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3knn s ASP 58 N 1.50 -0.14 -1.58 4.39 1.01 -1.26 -4.92 116.67 115.66 3knn s ASP 58 Ca 0.00 -0.69 -0.06 0.00 0.71 0.00 0.00 52.55 52.51 3knn s ASP 58 Cb 0.00 0.55 0.06 0.00 1.01 0.00 0.00 42.92 44.54 3knn s ASP 58 CO 0.00 -1.04 0.33 -1.54 0.21 0.00 0.00 175.17 173.13 3knn n SER 59 N -0.32 -0.49 -2.14 0.27 3.41 -1.26 -4.87 113.62 108.23 3knn n SER 59 Ca -0.07 -1.15 0.00 0.00 -0.26 0.00 0.00 58.87 57.38 3knn n SER 59 Cb 0.62 -2.20 0.00 0.00 -0.26 0.00 0.00 64.21 62.37 3knn n SER 59 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 3knn n ARG 60 N -4.42 3.26 -3.47 4.33 1.85 -1.26 -4.77 116.66 112.18 3knn n ARG 60 Ca -0.19 0.00 0.01 0.00 -1.00 0.00 0.00 57.85 56.66 3knn n ARG 60 Cb 0.63 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 32.00 3knn n ARG 60 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 3knn s GLU 61 N 0.71 0.50 0.05 2.89 2.12 -0.78 -4.78 118.70 119.42 3knn s GLU 61 Ca 0.00 1.17 0.09 0.00 0.36 0.00 0.00 54.97 56.59 3knn s GLU 61 Cb 0.00 0.69 -0.03 0.00 0.26 0.00 0.00 34.13 35.05 3knn s GLU 61 CO 0.00 -0.27 -0.24 -3.38 -0.54 0.00 0.00 175.26 170.83 3knn s HIS 62 N 2.81 2.39 0.26 5.30 -3.43 -1.26 -3.22 115.29 118.14 3knn s HIS 62 Ca 0.00 -0.36 0.01 0.00 -0.80 0.00 0.00 55.06 53.91 3knn s HIS 62 Cb -0.11 -1.40 -0.05 0.00 -1.43 0.00 0.00 32.58 29.59 3knn s HIS 62 CO -0.19 0.19 0.10 -0.59 -2.00 0.00 0.00 174.74 172.25 3knn s PHE 63 N -0.87 1.52 0.25 0.38 -0.00 -1.22 -5.00 117.98 113.04 3knn s PHE 63 Ca 0.13 -1.20 0.01 0.00 -0.00 0.00 0.00 56.93 55.86 3knn s PHE 63 Cb -0.10 -0.88 -0.00 0.00 -0.00 0.00 0.00 43.02 42.04 3knn s PHE 63 CO 0.03 -0.36 0.03 0.39 -0.00 0.00 0.00 175.22 175.31 3knn n GLU 64 N -0.46 1.16 -3.12 1.99 1.02 -1.26 -3.34 120.64 116.63 3knn n GLU 64 Ca 0.00 -1.88 -0.19 0.00 -0.02 0.00 0.00 57.16 55.07 3knn n GLU 64 Cb 0.66 0.67 -0.03 0.00 -0.02 0.00 0.00 31.44 32.72 3knn n GLU 64 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 3knn n LEU 65 N 0.00 -0.05 -4.54 -4.62 7.94 -0.54 -4.95 117.00 110.24 3knn n LEU 65 Ca -0.08 -4.61 -0.38 0.00 -1.11 0.00 0.00 56.01 49.82 3knn n LEU 65 Cb 0.33 0.71 -0.05 0.00 0.53 0.00 0.00 43.42 44.94 3knn n LEU 65 CO 0.18 2.15 2.03 0.54 -1.11 0.00 0.00 177.39 181.17 3knn n ARG 66 N 0.94 0.97 -3.02 1.96 1.74 -1.26 -3.81 116.66 114.18 3knn n ARG 66 Ca 0.20 0.06 -0.45 0.00 -0.77 0.00 0.00 57.85 56.90 3knn n ARG 66 Cb 0.60 -3.10 -0.03 0.00 -1.02 0.00 0.00 32.46 28.92 3knn n ARG 66 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 3knn s THR 67 N 11.16 4.90 0.87 0.55 -1.32 0.29 -4.75 115.64 127.34 3knn s THR 67 Ca 1.05 -1.64 -0.15 0.00 -1.21 0.00 0.00 61.69 59.73 3knn s THR 67 Cb -0.38 -4.69 0.22 0.00 -1.51 0.00 0.00 72.50 66.14 3knn s THR 67 CO 0.32 -1.38 0.75 1.41 -2.21 0.00 0.00 174.62 173.51 3knn n HIS 68 N 6.06 -3.59 -3.62 9.09 -0.00 -1.26 -2.32 115.22 119.58 3knn n HIS 68 Ca 0.18 -0.68 -0.07 0.00 -0.00 0.00 0.00 57.72 57.15 3knn n HIS 68 Cb 0.48 -0.80 0.01 0.00 -0.00 0.00 0.00 29.99 29.68 3knn n HIS 68 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.34 176.43 3knn n ASN 69 N -4.37 -1.38 0.00 0.41 3.02 -1.26 -4.35 115.26 107.33 3knn n ASN 69 Ca 0.10 -2.12 0.00 0.00 -0.03 0.00 0.00 54.58 52.53 3knn n ASN 69 Cb 0.41 2.35 0.00 0.00 -0.61 0.00 0.00 39.78 41.93 3knn n ASN 69 CO 0.00 0.00 0.00 -1.14 -2.62 0.00 0.00 177.26 173.50 3knn n ARG 70 N -0.37 0.00 -4.15 3.52 0.63 0.17 -4.40 116.66 112.06 3knn n ARG 70 Ca -0.04 0.00 -0.17 0.00 -0.92 0.00 0.00 57.85 56.72 3knn n ARG 70 Cb 0.40 0.00 -0.12 0.00 0.45 0.00 0.00 32.46 33.19 3knn n ARG 70 CO 0.00 0.00 0.00 -1.17 -2.51 0.00 0.00 177.63 173.95 3knn s LEU 71 N 0.00 2.29 -0.17 6.15 2.96 -0.61 0.20 118.68 129.50 3knn s LEU 71 Ca 0.00 -0.63 -0.15 0.00 -0.22 0.00 0.00 54.13 53.13 3knn s LEU 71 Cb 0.00 -0.42 0.05 0.00 0.50 0.00 0.00 46.19 46.32 3knn s LEU 71 CO 0.00 -0.12 0.45 -0.69 -1.32 0.00 0.00 176.35 174.67 3knn s VAL 72 N -1.44 -0.00 -0.10 1.68 1.01 -1.00 -0.73 120.40 119.83 3knn s VAL 72 Ca -0.03 0.01 0.04 0.00 0.00 0.00 0.00 61.98 62.00 3knn s VAL 72 Cb -0.09 -0.64 0.00 0.00 0.00 0.00 0.00 36.38 35.65 3knn s VAL 72 CO 0.02 0.00 -0.23 -1.81 0.00 0.00 0.00 175.10 173.07 3knn s ASP 73 N 0.35 3.04 -0.50 3.32 1.01 -1.19 -1.17 116.67 121.53 3knn s ASP 73 Ca -0.01 -0.55 -0.17 0.00 0.71 0.00 0.00 52.55 52.53 3knn s ASP 73 Cb -0.04 -1.39 0.07 0.00 1.01 0.00 0.00 42.92 42.58 3knn s ASP 73 CO -0.01 0.15 0.52 0.27 0.21 0.00 0.00 175.17 176.32 3knn s ILE 74 N 0.37 5.05 0.16 0.77 -4.36 -0.38 -0.32 121.20 122.51 3knn s ILE 74 Ca -0.18 -0.85 -0.15 0.00 -0.26 0.00 0.00 60.65 59.20 3knn s ILE 74 Cb -0.18 -4.24 0.04 0.00 1.25 0.00 0.00 42.46 39.33 3knn s ILE 74 CO 0.08 -0.73 1.75 0.16 0.24 0.00 0.00 174.94 176.44 3knn h ILE 75 N 5.82 0.88 -3.66 8.37 3.07 -1.77 -3.24 117.51 126.98 3knn h ILE 75 Ca -0.28 -0.10 -0.58 0.00 1.55 0.00 0.00 64.86 65.44 3knn h ILE 75 Cb 1.10 0.55 -0.09 0.00 -0.27 0.00 0.00 36.82 38.12 3knn h ILE 75 CO 0.94 0.06 0.76 0.21 -1.05 0.00 0.00 178.15 179.07 3knn s ASN 76 N -5.37 6.59 -0.42 2.16 2.47 -1.26 -3.89 114.94 115.21 3knn s ASN 76 Ca -0.13 0.35 -0.00 0.00 0.42 0.00 0.00 52.86 53.50 3knn s ASN 76 Cb 0.13 -2.50 0.37 0.00 -1.45 0.00 0.00 41.25 37.79 3knn s ASN 76 CO 0.72 -1.13 1.91 -2.65 -3.72 0.00 0.00 177.10 172.22 3knn n PRO 77 N 7.46 2.09 0.00 0.43 -0.02 -1.26 -4.68 135.00 139.01 3knn n PRO 77 Ca 0.09 -2.25 0.00 0.00 -2.02 0.00 0.00 63.50 59.33 3knn n PRO 77 Cb 0.49 -1.88 0.00 0.00 -0.02 0.00 0.00 33.50 32.09 3knn n PRO 77 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 3knn n ASN 78 N -0.35 0.00 0.00 2.55 6.94 -1.26 -5.01 115.26 118.13 3knn n ASN 78 Ca 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 55.00 3knn n ASN 78 Cb 0.84 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 38.26 3knn n ASN 78 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 3knn n ARG 79 N 0.00 3.27 0.26 -3.83 5.12 -1.26 -4.61 116.66 115.61 3knn n ARG 79 Ca 0.00 0.00 0.15 0.00 -1.93 0.00 0.00 57.85 56.07 3knn n ARG 79 Cb 0.00 -0.51 0.64 0.00 -1.16 0.00 0.00 32.46 31.42 3knn n ARG 79 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 3knn h LYS 80 N 0.00 0.00 0.01 5.56 3.11 -1.95 -3.20 116.57 120.10 3knn h LYS 80 Ca 0.00 0.00 -0.37 0.00 -2.81 0.00 0.00 60.65 57.47 3knn h LYS 80 Cb 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 32.23 31.17 3knn h LYS 80 CO 0.00 0.07 -2.35 0.25 -2.81 0.00 0.00 179.45 174.61 3knn n THR 81 N -3.21 1.48 0.24 1.00 -2.24 -1.26 -4.32 114.28 105.96 3knn n THR 81 Ca 0.00 -0.71 0.08 0.00 -2.27 0.00 0.00 64.05 61.14 3knn n THR 81 Cb 0.33 -1.01 0.41 0.00 -2.10 0.00 0.00 70.33 67.96 3knn n THR 81 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 3knn h ILE 82 N 0.01 0.00 0.00 2.28 1.08 -1.81 -2.63 117.51 116.44 3knn h ILE 82 Ca -0.54 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 63.93 3knn h ILE 82 Cb 2.07 0.33 0.00 0.00 -3.07 0.00 0.00 36.82 36.15 3knn h ILE 82 CO -0.01 0.00 0.00 1.21 -0.69 0.00 0.00 178.15 178.66 3knn n GLU 83 N -2.33 0.00 -0.32 2.37 2.13 -1.26 0.26 120.64 121.49 3knn n GLU 83 Ca -0.01 0.14 0.16 0.00 0.66 0.00 0.00 57.16 58.11 3knn n GLU 83 Cb 0.49 -0.93 0.31 0.00 0.27 0.00 0.00 31.44 31.57 3knn n GLU 83 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 3knn n GLN 84 N -0.92 -0.07 0.13 5.31 3.00 -1.01 -0.97 117.38 122.85 3knn n GLN 84 Ca 0.00 1.37 -0.05 0.00 -0.01 0.00 0.00 57.00 58.31 3knn n GLN 84 Cb 0.00 -2.22 -0.03 0.00 0.00 0.00 0.00 30.24 27.99 3knn n GLN 84 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.06 176.99 3knn h LEU 85 N 0.00 -0.30 0.00 1.08 3.38 -1.58 1.89 115.31 119.77 3knn h LEU 85 Ca 0.60 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.58 3knn h LEU 85 Cb 1.29 0.08 0.00 0.00 0.09 0.00 0.00 40.66 42.12 3knn h LEU 85 CO -0.85 -0.16 0.00 0.80 0.09 0.00 0.00 178.44 178.32 3knn n MET 86 N -3.24 0.00 0.20 1.13 1.56 0.14 -3.99 117.12 112.92 3knn n MET 86 Ca -0.04 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.39 3knn n MET 86 Cb 0.14 -1.39 0.00 0.00 2.15 0.00 0.00 33.22 34.12 3knn n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 3knn n THR 87 N -0.80 0.00 -0.05 1.12 -2.24 -0.14 -4.97 114.28 107.19 3knn n THR 87 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3knn n THR 87 Cb 0.00 -0.21 0.00 0.00 -2.10 0.00 0.00 70.33 68.02 3knn n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3knn n LEU 88 N -3.47 0.00 -4.51 3.22 7.94 0.64 -4.76 117.00 116.05 3knn n LEU 88 Ca 0.00 -0.93 -0.42 0.00 -1.11 0.00 0.00 56.01 53.55 3knn n LEU 88 Cb 0.00 -0.43 -0.08 0.00 0.53 0.00 0.00 43.42 43.44 3knn n LEU 88 CO 0.00 -1.14 0.21 -1.81 -1.11 0.00 0.00 177.39 173.53 3knn s ASP 89 N 4.50 6.26 -0.49 1.96 1.01 -1.25 -4.71 116.67 123.94 3knn s ASP 89 Ca 0.00 -0.40 0.04 0.00 0.71 0.00 0.00 52.55 52.90 3knn s ASP 89 Cb 0.00 -2.26 0.42 0.00 1.01 0.00 0.00 42.92 42.09 3knn s ASP 89 CO 0.00 -0.60 1.30 0.18 0.21 0.00 0.00 175.17 176.27 3knn n LEU 90 N 5.81 5.31 -4.71 1.23 4.32 -1.26 -5.04 117.00 122.66 3knn n LEU 90 Ca -0.05 -5.06 -0.37 0.00 -0.02 0.00 0.00 56.01 50.51 3knn n LEU 90 Cb 0.48 -0.56 -0.07 0.00 -1.62 0.00 0.00 43.42 41.65 3knn n LEU 90 CO 0.48 2.12 0.04 -2.16 -1.22 0.00 0.00 177.39 176.64 3knn s PRO 91 N -3.65 4.24 -0.26 3.23 0.04 -1.26 -4.90 135.00 132.44 3knn s PRO 91 Ca 0.50 0.16 0.01 0.00 0.04 0.00 0.00 61.00 61.70 3knn s PRO 91 Cb 0.41 -3.47 -0.16 0.00 0.04 0.00 0.00 34.50 31.32 3knn s PRO 91 CO -0.19 0.13 -0.24 -2.37 0.04 0.00 0.00 177.00 174.38 3knn n THR 92 N 3.86 1.47 -2.67 1.26 5.66 -1.26 -4.70 114.28 117.90 3knn n THR 92 Ca -0.10 -0.55 -0.09 0.00 -3.05 0.00 0.00 64.05 60.26 3knn n THR 92 Cb 0.52 -1.44 0.04 0.00 -1.55 0.00 0.00 70.33 67.89 3knn n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3knn n GLY 93 N 2.21 1.51 3.11 1.09 0.00 -1.26 -5.09 105.19 106.76 3knn n GLY 93 Ca -0.46 -1.20 -0.12 0.00 0.00 0.00 0.00 46.02 44.24 3knn n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knn s VAL 94 N -2.86 0.05 0.04 1.61 1.01 -1.26 -3.94 120.40 115.04 3knn s VAL 94 Ca 0.27 -0.41 0.08 0.00 0.00 0.00 0.00 61.98 61.92 3knn s VAL 94 Cb 0.45 -0.40 -0.03 0.00 0.00 0.00 0.00 36.38 36.41 3knn s VAL 94 CO 0.03 -0.23 -0.24 -0.70 0.00 0.00 0.00 175.10 173.97 3knn s GLU 95 N -0.83 1.91 0.05 2.72 2.12 -1.26 -4.84 118.70 118.57 3knn s GLU 95 Ca -0.09 -1.06 0.09 0.00 0.36 0.00 0.00 54.97 54.27 3knn s GLU 95 Cb -0.05 -2.05 -0.03 0.00 0.26 0.00 0.00 34.13 32.26 3knn s GLU 95 CO 0.01 0.53 -0.23 0.96 -0.54 0.00 0.00 175.26 175.99 3knn s ILE 96 N -0.83 2.39 -0.26 -3.70 -0.00 -1.26 -2.99 121.20 114.55 3knn s ILE 96 Ca 0.12 -1.34 0.00 0.00 -0.00 0.00 0.00 60.65 59.43 3knn s ILE 96 Cb -0.10 -1.97 0.07 0.00 -0.00 0.00 0.00 42.46 40.46 3knn s ILE 96 CO 0.03 0.34 0.01 -1.61 -0.00 0.00 0.00 174.94 173.70 3knn s GLU 97 N -1.37 1.23 -0.43 0.37 0.41 0.07 -4.91 118.70 114.07 3knn s GLU 97 Ca 0.13 -1.01 -0.10 0.00 -0.41 0.00 0.00 54.97 53.58 3knn s GLU 97 Cb -0.10 -2.44 0.08 0.00 -1.78 0.00 0.00 34.13 29.89 3knn s GLU 97 CO 0.03 -0.73 0.28 0.42 -0.49 0.00 0.00 175.26 174.77 3knn s ILE 98 N 1.47 4.31 0.00 -1.63 1.09 -1.24 0.27 121.20 125.47 3knn s ILE 98 Ca 0.00 -1.41 0.00 0.00 -1.10 0.00 0.00 60.65 58.14 3knn s ILE 98 Cb -0.18 -3.66 0.00 0.00 -1.06 0.00 0.00 42.46 37.56 3knn s ILE 98 CO -0.11 -0.54 0.00 0.29 -0.10 0.00 0.00 174.94 174.48 3knn n LYS 99 N 4.94 0.07 -3.54 2.79 5.02 0.76 -4.87 118.16 123.33 3knn n LYS 99 Ca -0.10 0.00 -0.00 0.00 -2.02 0.00 0.00 58.31 56.19 3knn n LYS 99 Cb 0.43 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.40 3knn n LYS 99 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3knn s THR 100 N -0.91 -0.99 0.00 -0.18 -4.23 -1.26 -3.38 115.64 104.70 3knn s THR 100 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.51 3knn s THR 100 Cb 0.00 -0.99 0.00 0.00 1.34 0.00 0.00 72.50 72.85 3knn s THR 100 CO 0.00 0.00 0.00 0.52 -0.54 0.00 0.00 174.62 174.60