#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knn s ARG 2 N 0.00 1.05 0.11 0.03 0.52 -1.07 -4.91 118.95 114.67 3knn s ARG 2 Ca 0.00 -1.32 -0.28 0.00 -0.52 0.00 0.00 55.73 53.61 3knn s ARG 2 Cb 0.00 -0.82 -0.06 0.00 0.52 0.00 0.00 34.95 34.58 3knn s ARG 2 CO 0.00 0.14 0.87 0.50 0.02 0.00 0.00 175.30 176.83 3knn s ARG 3 N -3.06 4.63 -0.07 3.54 3.52 -1.25 -2.80 118.95 123.45 3knn s ARG 3 Ca 0.12 1.28 -0.01 0.00 -0.13 0.00 0.00 55.73 56.99 3knn s ARG 3 Cb -0.02 -3.35 0.03 0.00 -1.56 0.00 0.00 34.95 30.04 3knn s ARG 3 CO 0.03 0.31 -0.01 0.71 -0.81 0.00 0.00 175.30 175.52 3knn s TYR 4 N -0.26 0.75 -1.25 5.12 2.02 0.37 -0.46 117.35 123.65 3knn s TYR 4 Ca 0.42 -0.22 -0.16 0.00 -0.37 0.00 0.00 57.07 56.74 3knn s TYR 4 Cb -0.23 -0.83 0.13 0.00 -0.40 0.00 0.00 41.96 40.63 3knn s TYR 4 CO 0.27 -0.34 1.58 0.39 -1.57 0.00 0.00 175.55 175.88 3knn n GLU 5 N 5.05 3.29 -2.19 -0.62 1.02 0.55 -1.50 120.64 126.25 3knn n GLU 5 Ca -0.09 -3.59 -0.42 0.00 -0.02 0.00 0.00 57.16 53.04 3knn n GLU 5 Cb 0.50 -3.24 -0.03 0.00 -0.02 0.00 0.00 31.44 28.65 3knn n GLU 5 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3knn s VAL 6 N 2.74 3.54 0.14 2.62 1.01 -0.33 -3.33 120.40 126.79 3knn s VAL 6 Ca 0.48 1.00 0.08 0.00 0.00 0.00 0.00 61.98 63.54 3knn s VAL 6 Cb 0.00 -3.64 -0.04 0.00 0.00 0.00 0.00 36.38 32.70 3knn s VAL 6 CO 0.04 0.03 -0.08 0.20 0.00 0.00 0.00 175.10 175.29 3knn s ASN 7 N 1.66 4.45 -0.24 3.32 -0.87 -0.97 -2.35 114.94 119.93 3knn s ASN 7 Ca 0.65 -0.43 -0.03 0.00 -1.57 0.00 0.00 52.86 51.47 3knn s ASN 7 Cb -0.34 -0.85 0.13 0.00 -0.02 0.00 0.00 41.25 40.17 3knn s ASN 7 CO 0.28 0.14 0.41 -0.63 -2.57 0.00 0.00 177.10 174.73 3knn s ILE 8 N -1.45 -0.66 -0.37 0.60 1.01 -1.21 -3.54 121.20 115.58 3knn s ILE 8 Ca 0.24 -0.02 -0.18 0.00 0.00 0.00 0.00 60.65 60.69 3knn s ILE 8 Cb -0.10 -0.81 0.00 0.00 0.01 0.00 0.00 42.46 41.56 3knn s ILE 8 CO 0.15 -0.07 0.49 -0.69 0.00 0.00 0.00 174.94 174.82 3knn s VAL 9 N 2.60 5.03 0.01 2.92 1.01 -0.11 -2.21 120.40 129.64 3knn s VAL 9 Ca 0.11 0.16 -0.02 0.00 0.00 0.00 0.00 61.98 62.23 3knn s VAL 9 Cb -0.15 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 3knn s VAL 9 CO -0.16 -0.27 0.18 -0.76 0.00 0.00 0.00 175.10 174.09 3knn s LEU 10 N 2.34 4.33 -0.45 3.92 1.02 0.46 -1.12 118.68 129.18 3knn s LEU 10 Ca 0.17 0.31 -0.43 0.00 0.02 0.00 0.00 54.13 54.20 3knn s LEU 10 Cb -0.16 -2.66 -0.18 0.00 0.02 0.00 0.00 46.19 43.22 3knn s LEU 10 CO 0.14 0.24 1.95 -3.20 0.02 0.00 0.00 176.35 175.50 3knn n ASN 11 N 0.82 1.29 0.19 2.29 2.85 0.30 0.93 115.26 123.93 3knn n ASN 11 Ca -0.10 0.83 0.04 0.00 -0.11 0.00 0.00 54.58 55.25 3knn n ASN 11 Cb 0.52 -0.98 0.47 0.00 1.24 0.00 0.00 39.78 41.03 3knn n ASN 11 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 3knn h PRO 12 N 8.16 0.09 -2.86 1.20 0.13 -1.82 -3.29 132.00 133.61 3knn h PRO 12 Ca -0.27 -0.02 -0.73 0.00 -0.87 0.00 0.00 66.00 64.12 3knn h PRO 12 Cb 1.38 -0.01 -0.10 0.00 0.13 0.00 0.00 31.00 32.40 3knn h PRO 12 CO 1.03 0.24 2.64 0.09 -0.23 0.00 0.00 178.00 181.77 3knn n ASN 13 N -4.32 7.62 -4.33 1.44 3.02 -1.26 -4.88 115.26 112.54 3knn n ASN 13 Ca -0.02 -3.03 -0.23 0.00 -0.03 0.00 0.00 54.58 51.27 3knn n ASN 13 Cb 0.24 -1.42 -0.12 0.00 -0.61 0.00 0.00 39.78 37.87 3knn n ASN 13 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3knn s LEU 14 N -1.31 2.40 0.70 3.41 2.01 -1.24 -5.12 118.68 119.53 3knn s LEU 14 Ca 0.54 -0.82 -0.02 0.00 0.01 0.00 0.00 54.13 53.84 3knn s LEU 14 Cb 0.17 -0.87 0.11 0.00 0.01 0.00 0.00 46.19 45.60 3knn s LEU 14 CO -0.07 0.00 0.98 1.51 1.01 0.00 0.00 176.35 179.78 3knn s ASP 15 N -2.48 4.48 0.14 2.29 1.47 -1.26 -4.91 116.67 116.39 3knn s ASP 15 Ca 0.14 -0.16 -0.23 0.00 1.18 0.00 0.00 52.55 53.48 3knn s ASP 15 Cb -0.07 -0.32 -0.01 0.00 -0.34 0.00 0.00 42.92 42.18 3knn s ASP 15 CO 0.06 -1.76 1.65 1.56 0.68 0.00 0.00 175.17 177.36 3knn h GLN 16 N -0.51 -0.23 0.00 2.11 1.08 -2.01 -2.74 115.11 112.81 3knn h GLN 16 Ca -0.39 0.02 0.00 0.00 -1.45 0.00 0.00 58.65 56.83 3knn h GLN 16 Cb 1.28 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.76 3knn h GLN 16 CO 0.45 -0.16 0.00 0.43 -0.95 0.00 0.00 178.83 178.60 3knn n SER 17 N -5.34 0.00 -0.14 1.46 7.64 -1.26 -1.56 113.62 114.42 3knn n SER 17 Ca -0.02 0.63 0.00 0.00 1.01 0.00 0.00 58.87 60.49 3knn n SER 17 Cb 0.25 -0.28 0.03 0.00 -1.01 0.00 0.00 64.21 63.20 3knn n SER 17 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3knn n GLN 18 N -1.33 -0.07 0.24 1.43 6.02 -1.25 0.19 117.38 122.60 3knn n GLN 18 Ca 0.00 0.58 -0.16 0.00 -0.01 0.00 0.00 57.00 57.41 3knn n GLN 18 Cb 0.00 -0.86 -0.08 0.00 1.02 0.00 0.00 30.24 30.32 3knn n GLN 18 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 3knn h LEU 19 N 0.00 -0.49 -2.08 1.08 6.46 -1.55 -0.82 115.31 117.91 3knn h LEU 19 Ca 0.14 0.02 -0.00 0.00 -0.12 0.00 0.00 57.88 57.92 3knn h LEU 19 Cb 0.24 0.13 -0.00 0.00 -0.73 0.00 0.00 40.66 40.30 3knn h LEU 19 CO -0.37 -0.34 -0.01 0.00 -0.62 0.00 0.00 178.44 177.10 3knn h ALA 20 N 0.03 1.01 -0.01 1.25 0.00 0.28 0.35 119.26 122.18 3knn h ALA 20 Ca -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3knn h ALA 20 Cb 0.44 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.23 3knn h ALA 20 CO 0.08 0.01 0.00 1.28 0.00 0.00 0.00 179.25 180.62 3knn n LEU 21 N -3.11 0.58 -0.10 0.00 7.99 0.50 -2.57 117.00 120.29 3knn n LEU 21 Ca -0.01 -0.20 -0.22 0.00 -0.01 0.00 0.00 56.01 55.57 3knn n LEU 21 Cb 0.21 -0.00 -0.07 0.00 -0.11 0.00 0.00 43.42 43.45 3knn n LEU 21 CO 0.25 0.10 -1.20 -0.62 -1.51 0.00 0.00 177.39 174.40 3knn n GLU 22 N -0.54 0.45 -0.31 3.23 -0.58 0.95 -4.46 120.64 119.38 3knn n GLU 22 Ca 0.22 0.20 0.17 0.00 -0.42 0.00 0.00 57.16 57.32 3knn n GLU 22 Cb 0.20 -1.25 0.36 0.00 -0.57 0.00 0.00 31.44 30.18 3knn n GLU 22 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 3knn h LYS 23 N -0.76 0.23 -0.97 3.49 1.57 -0.72 1.31 116.57 120.73 3knn h LYS 23 Ca -0.52 -0.01 0.17 0.00 -1.87 0.00 0.00 60.65 58.42 3knn h LYS 23 Cb 1.44 -0.05 -0.09 0.00 0.08 0.00 0.00 32.23 33.61 3knn h LYS 23 CO -0.31 0.16 0.61 1.05 -0.57 0.00 0.00 179.45 180.38 3knn h GLU 24 N 0.24 0.72 -0.26 3.15 4.11 -1.71 0.37 114.58 121.21 3knn h GLU 24 Ca 0.62 -0.04 -0.04 0.00 0.07 0.00 0.00 59.36 59.97 3knn h GLU 24 Cb 1.33 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 30.41 3knn h GLU 24 CO -0.65 0.48 0.02 0.82 0.07 0.00 0.00 179.01 179.75 3knn h ILE 25 N 0.75 1.25 -0.45 -1.06 1.08 0.15 -1.68 117.51 117.54 3knn h ILE 25 Ca 0.52 -0.86 -0.08 0.00 -0.39 0.00 0.00 64.86 64.05 3knn h ILE 25 Cb 0.81 1.31 -0.02 0.00 -3.07 0.00 0.00 36.82 35.85 3knn h ILE 25 CO -0.28 0.27 -0.04 0.40 -0.69 0.00 0.00 178.15 177.81 3knn h ILE 26 N 0.23 1.24 0.60 -0.67 2.04 -0.65 -0.35 117.51 119.95 3knn h ILE 26 Ca 0.07 -1.04 -0.02 0.00 1.00 0.00 0.00 64.86 64.87 3knn h ILE 26 Cb 0.38 0.94 -0.01 0.00 -0.74 0.00 0.00 36.82 37.39 3knn h ILE 26 CO 0.01 0.36 -0.48 1.56 0.00 0.00 0.00 178.15 179.61 3knn h GLN 27 N 0.70 -1.01 -0.90 2.37 1.08 -0.08 0.72 115.11 117.99 3knn h GLN 27 Ca 0.13 0.07 0.05 0.00 -1.45 0.00 0.00 58.65 57.45 3knn h GLN 27 Cb 0.49 0.23 -0.05 0.00 -0.05 0.00 0.00 27.48 28.09 3knn h GLN 27 CO 0.02 -0.67 0.59 0.00 -0.95 0.00 0.00 178.83 177.82 3knn h ARG 28 N -1.05 1.06 0.00 1.46 3.08 -1.19 -1.74 114.38 116.00 3knn h ARG 28 Ca -0.07 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.91 3knn h ARG 28 Cb 0.88 -0.24 0.00 0.00 0.08 0.00 0.00 29.97 30.69 3knn h ARG 28 CO 0.01 0.70 0.00 0.00 -1.07 0.00 0.00 179.97 179.61 3knn n ALA 29 N -2.40 -0.40 -0.33 0.04 0.00 -0.15 0.17 120.51 117.44 3knn n ALA 29 Ca 0.13 0.00 0.23 0.00 0.00 0.00 0.00 53.44 53.79 3knn n ALA 29 Cb 0.14 0.09 0.43 0.00 0.00 0.00 0.00 19.45 20.11 3knn n ALA 29 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3knn h LEU 30 N 0.00 -0.05 -0.05 0.00 3.38 -0.78 0.17 115.31 117.98 3knn h LEU 30 Ca 0.00 0.26 -0.04 0.00 0.09 0.00 0.00 57.88 58.20 3knn h LEU 30 Cb 0.00 0.36 0.00 0.00 0.09 0.00 0.00 40.66 41.11 3knn h LEU 30 CO 0.00 -0.37 -0.11 -0.08 0.09 0.00 0.00 178.44 177.97 3knn h GLU 31 N 0.03 0.16 -0.38 1.13 4.81 -0.98 -1.95 114.58 117.40 3knn h GLU 31 Ca 0.71 -0.11 0.07 0.00 -0.13 0.00 0.00 59.36 59.91 3knn h GLU 31 Cb 1.69 0.02 -0.07 0.00 0.63 0.00 0.00 28.75 31.02 3knn h GLU 31 CO -0.82 0.71 -0.06 -0.91 -0.73 0.00 0.00 179.01 177.20 3knn h ASN 32 N -0.37 -0.28 0.00 1.04 -0.26 0.47 -2.18 115.58 114.00 3knn h ASN 32 Ca -0.00 0.10 0.00 0.00 -0.56 0.00 0.00 56.30 55.84 3knn h ASN 32 Cb 0.71 0.21 0.00 0.00 -1.06 0.00 0.00 38.32 38.18 3knn h ASN 32 CO 0.02 -0.10 0.00 -1.22 -1.06 0.00 0.00 177.43 175.08 3knn n TYR 33 N -5.26 0.00 -3.71 1.19 4.02 -0.75 -4.79 117.16 107.86 3knn n TYR 33 Ca 0.02 -0.75 -0.28 0.00 -0.01 0.00 0.00 57.90 56.88 3knn n TYR 33 Cb 0.21 -0.40 0.02 0.00 -0.02 0.00 0.00 39.34 39.14 3knn n TYR 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knn n GLY 34 N 1.31 -0.50 3.88 2.72 0.00 -0.82 -4.67 105.19 107.12 3knn n GLY 34 Ca 0.00 0.16 -0.25 0.00 0.00 0.00 0.00 46.02 45.93 3knn n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knn s ALA 35 N -3.20 4.27 -0.22 4.61 0.00 -0.73 -4.10 121.76 122.38 3knn s ALA 35 Ca 0.58 -1.46 -0.25 0.00 0.00 0.00 0.00 51.96 50.83 3knn s ALA 35 Cb -0.29 -0.73 0.07 0.00 0.00 0.00 0.00 23.12 22.17 3knn s ALA 35 CO 0.71 -0.38 0.68 0.50 0.00 0.00 0.00 175.76 177.28 3knn s ARG 36 N -4.21 0.84 0.06 0.00 3.00 -1.23 -4.53 118.95 112.88 3knn s ARG 36 Ca 0.37 0.84 -0.00 0.00 -1.00 0.00 0.00 55.73 55.94 3knn s ARG 36 Cb -0.02 0.41 0.01 0.00 0.00 0.00 0.00 34.95 35.35 3knn s ARG 36 CO 0.22 -0.13 0.08 0.28 0.00 0.00 0.00 175.30 175.75 3knn n VAL 37 N 2.42 0.00 0.00 7.11 0.31 -1.26 -2.54 118.33 124.37 3knn n VAL 37 Ca -0.15 -0.11 0.00 0.00 -0.01 0.00 0.00 64.34 64.07 3knn n VAL 37 Cb 0.55 -1.47 0.00 0.00 -0.91 0.00 0.00 33.84 32.02 3knn n VAL 37 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3knn n GLU 38 N -1.16 0.00 -3.90 5.55 1.02 -0.46 -4.86 120.64 116.83 3knn n GLU 38 Ca 0.01 0.00 -0.26 0.00 -0.02 0.00 0.00 57.16 56.90 3knn n GLU 38 Cb 0.05 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.45 3knn n GLU 38 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 3knn s LYS 39 N -0.99 2.28 -0.28 3.49 2.20 -1.26 -4.97 119.74 120.21 3knn s LYS 39 Ca 0.00 -1.95 0.10 0.00 -0.36 0.00 0.00 55.97 53.76 3knn s LYS 39 Cb 0.00 -2.10 0.32 0.00 -1.51 0.00 0.00 37.83 34.54 3knn s LYS 39 CO 0.00 -0.49 1.33 1.55 -0.36 0.00 0.00 175.35 177.37 3knn n VAL 40 N -1.66 0.00 -1.39 4.02 3.14 -1.26 -3.13 118.33 118.06 3knn n VAL 40 Ca -0.01 -0.85 -0.53 0.00 -2.96 0.00 0.00 64.34 59.98 3knn n VAL 40 Cb 0.64 0.90 -0.09 0.00 -1.06 0.00 0.00 33.84 34.23 3knn n VAL 40 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 3knn n GLU 41 N -1.16 0.70 -3.20 1.45 1.02 -1.26 -4.54 120.64 113.66 3knn n GLU 41 Ca -0.14 0.18 -0.40 0.00 -0.02 0.00 0.00 57.16 56.79 3knn n GLU 41 Cb 0.80 -2.16 -0.02 0.00 -0.02 0.00 0.00 31.44 30.05 3knn n GLU 41 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3knn n GLU 42 N 8.03 3.81 0.02 3.49 2.13 -1.26 -1.89 120.64 134.97 3knn n GLU 42 Ca 0.46 -4.56 0.01 0.00 0.66 0.00 0.00 57.16 53.74 3knn n GLU 42 Cb 0.15 -2.46 0.06 0.00 0.27 0.00 0.00 31.44 29.46 3knn n GLU 42 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 3knn n LEU 43 N 1.54 0.06 0.00 4.31 4.32 -1.21 -4.88 117.00 121.13 3knn n LEU 43 Ca 0.26 0.39 0.00 0.00 -0.02 0.00 0.00 56.01 56.64 3knn n LEU 43 Cb 0.36 -0.39 0.00 0.00 -1.62 0.00 0.00 43.42 41.77 3knn n LEU 43 CO 0.59 -0.41 0.00 0.61 -1.22 0.00 0.00 177.39 176.96 3knn n GLY 44 N -1.34 0.89 2.04 -0.72 0.00 -0.62 -4.79 105.19 100.64 3knn n GLY 44 Ca -0.00 -0.77 -0.24 0.00 0.00 0.00 0.00 46.02 45.01 3knn n GLY 44 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3knn n LEU 45 N 0.00 -3.63 -3.96 0.99 7.94 -1.26 -1.85 117.00 115.23 3knn n LEU 45 Ca 0.00 0.20 0.01 0.00 -1.11 0.00 0.00 56.01 55.11 3knn n LEU 45 Cb 0.00 -0.52 0.01 0.00 0.53 0.00 0.00 43.42 43.44 3knn n LEU 45 CO 0.00 -3.82 1.02 -0.13 -1.11 0.00 0.00 177.39 173.35 3knn s ARG 46 N -1.17 0.63 -0.24 1.96 1.81 -1.02 -4.72 118.95 116.21 3knn s ARG 46 Ca 0.29 -0.41 0.02 0.00 -1.72 0.00 0.00 55.73 53.91 3knn s ARG 46 Cb -0.17 0.17 0.04 0.00 -0.45 0.00 0.00 34.95 34.55 3knn s ARG 46 CO 0.52 -0.30 -0.13 1.03 -0.68 0.00 0.00 175.30 175.75 3knn s ARG 47 N -2.05 2.54 0.47 3.54 0.52 -1.26 -3.36 118.95 119.35 3knn s ARG 47 Ca 0.28 -1.15 -0.20 0.00 -0.52 0.00 0.00 55.73 54.14 3knn s ARG 47 Cb -0.01 -2.82 -0.09 0.00 0.52 0.00 0.00 34.95 32.55 3knn s ARG 47 CO 0.01 -0.44 1.00 -0.51 0.02 0.00 0.00 175.30 175.37 3knn s LEU 48 N 1.19 3.87 0.32 2.53 1.43 -0.85 -4.98 118.68 122.18 3knn s LEU 48 Ca -0.04 1.81 0.15 0.00 -1.03 0.00 0.00 54.13 55.03 3knn s LEU 48 Cb -0.17 -4.55 0.47 0.00 0.03 0.00 0.00 46.19 41.96 3knn s LEU 48 CO -0.07 -0.61 1.64 0.00 0.23 0.00 0.00 176.35 177.54 3knn h ALA 49 N 1.65 0.92 -3.48 4.21 0.00 -1.98 -3.44 119.26 117.14 3knn h ALA 49 Ca -0.49 -0.45 -0.35 0.00 0.00 0.00 0.00 54.91 53.62 3knn h ALA 49 Cb 1.20 -0.08 -0.34 0.00 0.00 0.00 0.00 17.79 18.57 3knn h ALA 49 CO 0.60 0.62 -0.75 1.52 0.00 0.00 0.00 179.25 181.24 3knn s TYR 50 N -3.49 0.33 -0.78 0.00 1.13 -1.26 -5.08 117.35 108.20 3knn s TYR 50 Ca 0.00 -0.00 -0.32 0.00 -1.41 0.00 0.00 57.07 55.34 3knn s TYR 50 Cb 0.11 -0.44 -0.18 0.00 -1.10 0.00 0.00 41.96 40.36 3knn s TYR 50 CO 0.72 -0.14 2.53 -0.35 -2.51 0.00 0.00 175.55 175.80 3knn n PRO 51 N 4.21 0.31 -3.01 -3.49 -0.04 -1.26 -4.85 135.00 126.87 3knn n PRO 51 Ca -0.25 0.03 -0.43 0.00 -0.04 0.00 0.00 63.50 62.81 3knn n PRO 51 Cb 0.50 -1.99 -0.06 0.00 -0.04 0.00 0.00 33.50 31.92 3knn n PRO 51 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3knn s ILE 52 N 9.17 4.69 -0.09 0.52 1.01 -1.08 -3.85 121.20 131.56 3knn s ILE 52 Ca 1.24 0.15 -0.00 0.00 0.00 0.00 0.00 60.65 62.04 3knn s ILE 52 Cb -1.03 -4.33 0.00 0.00 0.01 0.00 0.00 42.46 37.11 3knn s ILE 52 CO 0.46 -0.78 0.05 0.00 0.00 0.00 0.00 174.94 174.67 3knn n ALA 53 N 6.64 -0.07 -1.89 9.38 0.00 -1.26 -3.64 120.51 129.67 3knn n ALA 53 Ca -0.00 0.02 -0.18 0.00 0.00 0.00 0.00 53.44 53.28 3knn n ALA 53 Cb 0.47 -0.75 -0.04 0.00 0.00 0.00 0.00 19.45 19.13 3knn n ALA 53 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3knn n LYS 54 N -0.88 -1.31 -4.33 0.00 4.76 -1.25 -4.99 118.16 110.16 3knn n LYS 54 Ca -0.00 1.00 -0.21 0.00 -2.87 0.00 0.00 58.31 56.22 3knn n LYS 54 Cb 0.51 -5.35 -0.13 0.00 -1.84 0.00 0.00 35.03 28.22 3knn n LYS 54 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3knn s ASP 55 N -2.53 1.89 0.18 4.39 -1.08 -1.24 -5.03 116.67 113.24 3knn s ASP 55 Ca 0.00 -0.54 0.25 0.00 -0.52 0.00 0.00 52.55 51.74 3knn s ASP 55 Cb 0.00 -0.11 0.63 0.00 -1.46 0.00 0.00 42.92 41.98 3knn s ASP 55 CO 0.00 0.02 1.60 -2.65 0.52 0.00 0.00 175.17 174.66 3knn n PRO 56 N 1.60 0.28 -4.74 4.34 -0.02 -1.26 -2.63 135.00 132.57 3knn n PRO 56 Ca -0.19 0.17 -0.32 0.00 -2.02 0.00 0.00 63.50 61.14 3knn n PRO 56 Cb 0.54 -1.77 -0.08 0.00 -0.02 0.00 0.00 33.50 32.17 3knn n PRO 56 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 3knn s GLN 57 N -3.13 2.16 0.35 -0.52 -0.21 -1.26 -2.01 119.66 115.04 3knn s GLN 57 Ca 0.09 -2.37 -0.17 0.00 0.02 0.00 0.00 55.36 52.93 3knn s GLN 57 Cb 0.13 -1.50 0.04 0.00 1.00 0.00 0.00 33.01 32.68 3knn s GLN 57 CO 0.64 -0.34 0.76 0.20 -2.12 0.00 0.00 175.29 174.43 3knn s GLY 58 N -3.85 0.24 -0.15 3.09 0.00 -1.21 -4.57 107.32 100.86 3knn s GLY 58 Ca 0.09 -0.62 0.00 0.00 0.00 0.00 0.00 44.72 44.19 3knn s GLY 58 CO 0.05 -0.25 -0.13 -0.47 0.00 0.00 0.00 173.10 172.30 3knn s TYR 59 N -2.86 2.10 -0.03 1.90 5.04 0.26 -2.43 117.35 121.34 3knn s TYR 59 Ca 0.14 -1.21 -0.04 0.00 -2.44 0.00 0.00 57.07 53.53 3knn s TYR 59 Cb -0.05 -1.55 -0.04 0.00 0.35 0.00 0.00 41.96 40.67 3knn s TYR 59 CO 0.10 -0.66 0.18 -0.06 -1.34 0.00 0.00 175.55 173.77 3knn s PHE 60 N 1.51 3.56 0.10 4.97 0.40 -0.77 0.17 117.98 127.93 3knn s PHE 60 Ca 0.04 0.41 0.01 0.00 -0.60 0.00 0.00 56.93 56.78 3knn s PHE 60 Cb -0.13 -1.86 -0.04 0.00 0.51 0.00 0.00 43.02 41.49 3knn s PHE 60 CO -0.10 0.67 -0.03 -0.51 0.70 0.00 0.00 175.22 175.95 3knn s LEU 61 N -1.73 2.33 0.11 -0.37 1.02 -0.94 -1.58 118.68 117.52 3knn s LEU 61 Ca 0.25 -1.06 -0.03 0.00 0.02 0.00 0.00 54.13 53.30 3knn s LEU 61 Cb -0.13 0.05 -0.03 0.00 0.02 0.00 0.00 46.19 46.11 3knn s LEU 61 CO 0.15 -0.56 0.09 0.86 0.02 0.00 0.00 176.35 176.92 3knn s TRP 62 N -3.77 0.60 -0.29 0.29 -0.00 -0.79 -3.33 118.94 111.66 3knn s TRP 62 Ca 0.14 -1.03 -0.15 0.00 -0.00 0.00 0.00 56.10 55.06 3knn s TRP 62 Cb 0.06 -0.33 0.13 0.00 -0.00 0.00 0.00 33.47 33.33 3knn s TRP 62 CO -0.04 -0.53 0.86 0.71 -0.00 0.00 0.00 176.95 177.95 3knn s TYR 63 N -3.98 -0.81 -0.23 5.86 2.02 -0.99 -4.26 117.35 114.96 3knn s TYR 63 Ca 0.16 1.57 -0.07 0.00 -0.37 0.00 0.00 57.07 58.36 3knn s TYR 63 Cb 0.06 0.48 -0.03 0.00 -0.40 0.00 0.00 41.96 42.08 3knn s TYR 63 CO -0.03 -0.40 0.05 -1.14 -1.57 0.00 0.00 175.55 172.46 3knn s GLN 64 N 1.70 3.66 0.23 -0.62 0.74 -1.18 -1.19 119.66 123.00 3knn s GLN 64 Ca -0.08 -0.49 0.00 0.00 0.05 0.00 0.00 55.36 54.84 3knn s GLN 64 Cb -0.05 -3.24 -0.04 0.00 1.10 0.00 0.00 33.01 30.78 3knn s GLN 64 CO -0.17 -0.10 0.12 0.14 -0.55 0.00 0.00 175.29 174.72 3knn s VAL 65 N 1.36 0.26 -0.20 1.34 -7.23 -0.56 -1.35 120.40 114.02 3knn s VAL 65 Ca 0.05 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.20 3knn s VAL 65 Cb -0.15 -2.56 0.06 0.00 0.56 0.00 0.00 36.38 34.29 3knn s VAL 65 CO 0.03 0.00 0.02 -0.70 -0.31 0.00 0.00 175.10 174.14 3knn s GLU 66 N -4.07 0.83 0.19 4.82 2.12 -1.05 0.14 118.70 121.67 3knn s GLU 66 Ca 0.38 -0.53 -0.01 0.00 0.36 0.00 0.00 54.97 55.17 3knn s GLU 66 Cb 0.07 -2.20 -0.04 0.00 0.26 0.00 0.00 34.13 32.22 3knn s GLU 66 CO 0.13 -0.64 0.11 0.00 -0.54 0.00 0.00 175.26 174.33 3knn s MET 67 N 1.77 1.16 -0.21 4.30 0.23 -1.12 -3.50 119.30 121.93 3knn s MET 67 Ca -0.02 -1.60 -0.29 0.00 -1.03 0.00 0.00 55.69 52.75 3knn s MET 67 Cb -0.17 0.21 -0.04 0.00 -1.53 0.00 0.00 34.83 33.30 3knn s MET 67 CO -0.08 -0.35 1.79 -1.25 -2.03 0.00 0.00 175.02 173.10 3knn s PRO 68 N -4.12 3.64 0.27 3.16 0.04 -1.26 -2.61 135.00 134.12 3knn s PRO 68 Ca 0.36 1.78 0.09 0.00 0.04 0.00 0.00 61.00 63.27 3knn s PRO 68 Cb 0.07 -4.14 0.48 0.00 0.04 0.00 0.00 34.50 30.95 3knn s PRO 68 CO 0.10 -1.50 1.12 -0.85 0.04 0.00 0.00 177.00 175.91 3knn n GLU 69 N 7.97 0.06 0.20 4.56 0.00 -1.26 -1.19 120.64 130.99 3knn n GLU 69 Ca 0.21 0.50 0.10 0.00 0.00 0.00 0.00 57.16 57.97 3knn n GLU 69 Cb 0.45 -2.07 0.18 0.00 0.00 0.00 0.00 31.44 30.00 3knn n GLU 69 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.13 177.51 3knn h ASP 70 N 0.00 0.00 -0.22 -1.84 2.03 -2.00 -3.29 116.42 111.09 3knn h ASP 70 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 3knn h ASP 70 Cb 0.74 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.24 3knn h ASP 70 CO 0.00 0.13 0.00 0.54 -1.03 0.00 0.00 179.24 178.88 3knn n ARG 71 N -3.14 2.48 -0.28 4.15 1.74 -0.34 -4.62 116.66 116.65 3knn n ARG 71 Ca 0.03 -1.77 0.05 0.00 -0.77 0.00 0.00 57.85 55.39 3knn n ARG 71 Cb 0.56 -1.19 0.26 0.00 -1.02 0.00 0.00 32.46 31.07 3knn n ARG 71 CO 0.00 0.00 0.00 -0.24 -1.52 0.00 0.00 177.63 175.87 3knn h VAL 72 N 1.54 1.06 0.00 1.55 3.04 -1.63 -0.45 116.25 121.34 3knn h VAL 72 Ca 0.00 -0.33 -0.01 0.00 -1.01 0.00 0.00 66.70 65.35 3knn h VAL 72 Cb 0.62 -0.00 -0.00 0.00 -2.01 0.00 0.00 31.29 29.90 3knn h VAL 72 CO 0.00 0.18 -0.03 -1.13 -1.01 0.00 0.00 177.57 175.58 3knn h ASN 73 N 0.97 0.00 0.01 3.17 -0.73 -1.84 -2.88 115.58 114.29 3knn h ASN 73 Ca 0.38 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.52 3knn h ASN 73 Cb 0.21 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.81 3knn h ASN 73 CO -0.14 0.03 -0.09 0.44 -0.37 0.00 0.00 177.43 177.30 3knn h ASP 74 N 0.00 0.05 -0.22 1.15 3.32 -1.43 -2.77 116.42 116.53 3knn h ASP 74 Ca -0.00 -0.97 0.06 0.00 0.02 0.00 0.00 57.03 56.13 3knn h ASP 74 Cb 0.87 -0.02 -0.06 0.00 0.22 0.00 0.00 39.33 40.34 3knn h ASP 74 CO 0.00 1.02 -0.17 0.25 -1.72 0.00 0.00 179.24 178.62 3knn h LEU 75 N -0.90 -0.56 0.00 1.55 6.46 -1.34 -1.69 115.31 118.83 3knn h LEU 75 Ca -0.02 0.11 0.00 0.00 -0.12 0.00 0.00 57.88 57.86 3knn h LEU 75 Cb 1.05 0.28 0.00 0.00 -0.73 0.00 0.00 40.66 41.26 3knn h LEU 75 CO 0.02 -0.22 0.00 0.00 -0.62 0.00 0.00 178.44 177.62 3knn n ALA 76 N -2.68 -0.02 -0.67 1.25 0.00 -1.09 -0.62 120.51 116.68 3knn n ALA 76 Ca -0.01 0.00 0.51 0.00 0.00 0.00 0.00 53.44 53.94 3knn n ALA 76 Cb 0.24 0.28 0.80 0.00 0.00 0.00 0.00 19.45 20.77 3knn n ALA 76 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3knn n ARG 77 N -1.52 -0.01 -0.05 0.00 0.63 -1.04 -0.78 116.66 113.89 3knn n ARG 77 Ca 0.00 1.12 -0.11 0.00 -0.92 0.00 0.00 57.85 57.94 3knn n ARG 77 Cb 0.00 -2.51 -0.10 0.00 0.45 0.00 0.00 32.46 30.30 3knn n ARG 77 CO 0.00 0.00 0.00 1.49 -2.51 0.00 0.00 177.63 176.61 3knn h GLU 78 N 0.00 -0.02 -1.82 -0.14 4.81 -0.08 -3.33 114.58 114.01 3knn h GLU 78 Ca 0.93 0.00 0.54 0.00 -0.13 0.00 0.00 59.36 60.70 3knn h GLU 78 Cb 3.60 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 32.90 3knn h GLU 78 CO -0.11 0.72 1.29 -0.07 -0.73 0.00 0.00 179.01 180.11 3knn h LEU 79 N -0.96 0.04 0.00 1.64 3.38 0.13 -0.31 115.31 119.23 3knn h LEU 79 Ca -0.00 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.00 3knn h LEU 79 Cb 0.74 0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.52 3knn h LEU 79 CO 0.00 -0.04 -0.01 0.54 0.09 0.00 0.00 178.44 179.01 3knn n ARG 80 N -4.10 0.21 -0.33 1.13 1.74 -1.20 -3.88 116.66 110.23 3knn n ARG 80 Ca 0.42 0.17 0.06 0.00 -0.77 0.00 0.00 57.85 57.73 3knn n ARG 80 Cb 1.88 -1.74 0.21 0.00 -1.02 0.00 0.00 32.46 31.80 3knn n ARG 80 CO 0.00 0.00 0.00 -0.84 -1.52 0.00 0.00 177.63 175.27 3knn h ILE 81 N 0.00 0.89 -2.62 0.55 3.07 -1.23 -3.38 117.51 114.80 3knn h ILE 81 Ca 0.00 -0.30 -0.58 0.00 1.55 0.00 0.00 64.86 65.53 3knn h ILE 81 Cb 0.69 -0.07 -0.03 0.00 -0.27 0.00 0.00 36.82 37.15 3knn h ILE 81 CO 0.00 0.16 1.29 -0.13 -1.05 0.00 0.00 178.15 178.42 3knn s ARG 82 N -5.98 3.33 0.04 0.16 1.81 -1.25 -4.88 118.95 112.18 3knn s ARG 82 Ca -0.12 1.49 -0.08 0.00 -1.72 0.00 0.00 55.73 55.30 3knn s ARG 82 Cb 0.21 -4.21 -0.02 0.00 -0.45 0.00 0.00 34.95 30.48 3knn s ARG 82 CO 0.80 -1.86 1.14 -0.44 -0.68 0.00 0.00 175.30 174.26 3knn h ASP 83 N 13.00 -0.54 0.00 0.23 3.45 -1.93 0.49 116.42 131.12 3knn h ASP 83 Ca -0.34 0.08 0.00 0.00 0.43 0.00 0.00 57.03 57.19 3knn h ASP 83 Cb 1.17 0.23 0.00 0.00 -0.56 0.00 0.00 39.33 40.18 3knn h ASP 83 CO 1.02 -0.07 0.86 0.59 -1.57 0.00 0.00 179.24 180.07 3knn n ASN 84 N -3.53 0.00 -4.41 6.45 3.02 -1.26 -3.17 115.26 112.35 3knn n ASN 84 Ca 0.00 0.37 -0.44 0.00 -0.03 0.00 0.00 54.58 54.48 3knn n ASN 84 Cb 0.07 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.21 3knn n ASN 84 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3knn s VAL 85 N -3.45 4.72 0.03 2.41 1.01 0.17 0.11 120.40 125.41 3knn s VAL 85 Ca 0.00 -1.13 -0.00 0.00 0.00 0.00 0.00 61.98 60.85 3knn s VAL 85 Cb 0.00 -4.63 -0.26 0.00 0.00 0.00 0.00 36.38 31.49 3knn s VAL 85 CO 0.00 -1.33 0.97 0.03 0.00 0.00 0.00 175.10 174.77 3knn h ARG 86 N 9.07 0.19 -3.98 2.72 3.08 -1.08 -3.45 114.38 120.93 3knn h ARG 86 Ca -0.12 -0.32 -0.22 0.00 0.07 0.00 0.00 59.98 59.39 3knn h ARG 86 Cb 1.06 0.12 -0.24 0.00 0.08 0.00 0.00 29.97 30.98 3knn h ARG 86 CO 1.10 1.06 -0.72 1.03 -1.07 0.00 0.00 179.97 181.37 3knn s ARG 87 N -2.64 0.22 -0.40 0.04 1.81 -1.11 -4.98 118.95 111.90 3knn s ARG 87 Ca -0.06 -0.35 0.09 0.00 -1.72 0.00 0.00 55.73 53.69 3knn s ARG 87 Cb 0.07 -0.03 0.29 0.00 -0.45 0.00 0.00 34.95 34.83 3knn s ARG 87 CO 0.85 -0.00 0.66 0.28 -0.68 0.00 0.00 175.30 176.40 3knn n VAL 88 N 2.29 -0.42 -2.40 3.52 0.31 -1.26 -0.94 118.33 119.44 3knn n VAL 88 Ca -0.18 -3.81 -0.42 0.00 -0.01 0.00 0.00 64.34 59.92 3knn n VAL 88 Cb 0.57 -0.89 -0.03 0.00 -0.91 0.00 0.00 33.84 32.59 3knn n VAL 88 CO 0.00 0.00 0.00 -0.32 -1.32 0.00 0.00 176.83 175.19 3knn s MET 89 N -1.32 3.33 -0.13 5.55 1.75 -1.23 -4.85 119.30 122.40 3knn s MET 89 Ca 0.36 0.48 -0.06 0.00 -1.25 0.00 0.00 55.69 55.21 3knn s MET 89 Cb 0.24 -4.11 -0.04 0.00 2.84 0.00 0.00 34.83 33.76 3knn s MET 89 CO -0.11 -1.90 0.09 0.08 -0.65 0.00 0.00 175.02 172.53 3knn s VAL 90 N 5.98 5.06 0.07 10.11 1.01 -1.26 -2.29 120.40 139.07 3knn s VAL 90 Ca 0.53 0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.55 3knn s VAL 90 Cb -0.11 -3.21 -0.04 0.00 0.00 0.00 0.00 36.38 33.02 3knn s VAL 90 CO 0.25 0.56 -0.05 -0.69 0.00 0.00 0.00 175.10 175.18 3knn s VAL 91 N -0.55 0.42 -0.11 2.92 1.01 -1.21 -4.98 120.40 117.89 3knn s VAL 91 Ca 0.11 -1.80 -0.29 0.00 0.00 0.00 0.00 61.98 60.00 3knn s VAL 91 Cb -0.12 -1.51 -0.01 0.00 0.00 0.00 0.00 36.38 34.74 3knn s VAL 91 CO 0.02 -0.91 0.98 -0.75 0.00 0.00 0.00 175.10 174.44 3knn s LYS 92 N -3.71 4.41 0.28 2.72 2.20 -1.26 -0.33 119.74 124.05 3knn s LYS 92 Ca 0.08 1.34 -0.30 0.00 -0.36 0.00 0.00 55.97 56.72 3knn s LYS 92 Cb 0.06 -3.54 -0.13 0.00 -1.51 0.00 0.00 37.83 32.71 3knn s LYS 92 CO -0.07 -0.30 1.42 0.45 -0.36 0.00 0.00 175.35 176.49 3knn n SER 93 N 4.99 3.05 0.00 1.43 2.88 0.40 -4.74 113.62 121.62 3knn n SER 93 Ca 0.08 1.16 0.00 0.00 -1.33 0.00 0.00 58.87 58.78 3knn n SER 93 Cb 0.49 -1.49 0.00 0.00 -0.75 0.00 0.00 64.21 62.46 3knn n SER 93 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3knn n GLN 94 N 1.61 3.77 -4.40 -1.46 6.02 -1.26 -4.86 117.38 116.81 3knn n GLN 94 Ca 0.09 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.79 3knn n GLN 94 Cb 0.34 0.00 -0.17 0.00 1.02 0.00 0.00 30.24 31.43 3knn n GLN 94 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 3knn s GLU 95 N 2.62 2.23 -1.00 -1.09 0.41 -1.26 -5.06 118.70 115.55 3knn s GLU 95 Ca 0.00 -0.56 -0.25 0.00 -0.41 0.00 0.00 54.97 53.75 3knn s GLU 95 Cb 0.00 -1.92 -0.22 0.00 -1.78 0.00 0.00 34.13 30.21 3knn s GLU 95 CO 0.00 -0.09 2.03 -2.30 -0.49 0.00 0.00 175.26 174.42 3knn n PRO 96 N 4.28 0.09 -1.93 0.39 -0.02 -1.26 -4.87 135.00 131.68 3knn n PRO 96 Ca -0.19 -1.56 -0.39 0.00 -2.02 0.00 0.00 63.50 59.34 3knn n PRO 96 Cb 0.51 -3.71 -0.03 0.00 -0.02 0.00 0.00 33.50 30.25 3knn n PRO 96 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 3knn s PHE 97 N 16.09 1.57 0.58 6.00 5.36 -1.26 -4.95 117.98 141.38 3knn s PHE 97 Ca 0.75 0.90 -0.08 0.00 -0.96 0.00 0.00 56.93 57.55 3knn s PHE 97 Cb -0.05 -4.00 -0.01 0.00 -0.34 0.00 0.00 43.02 38.62 3knn s PHE 97 CO 0.17 -2.52 0.92 -0.51 -1.46 0.00 0.00 175.22 171.83 3knn s LEU 98 N 9.20 3.30 0.46 6.12 1.02 -1.26 -5.11 118.68 132.42 3knn s LEU 98 Ca 0.76 0.98 0.06 0.00 0.02 0.00 0.00 54.13 55.96 3knn s LEU 98 Cb -0.16 -3.89 -0.01 0.00 0.02 0.00 0.00 46.19 42.15 3knn s LEU 98 CO 0.25 -0.92 0.29 0.00 0.02 0.00 0.00 176.35 175.98 3knn s ALA 99 N -3.01 3.99 -0.14 4.21 0.00 -1.26 -4.96 121.76 120.59 3knn s ALA 99 Ca 0.53 -1.70 -0.10 0.00 0.00 0.00 0.00 51.96 50.69 3knn s ALA 99 Cb -0.11 -0.61 0.04 0.00 0.00 0.00 0.00 23.12 22.44 3knn s ALA 99 CO 0.48 -0.26 0.19 0.09 0.00 0.00 0.00 175.76 176.26 3knn n ASN 100 N -1.48 -2.60 0.00 0.00 5.03 -1.26 -5.32 115.26 109.63 3knn n ASN 100 Ca -0.01 1.49 0.00 0.00 0.87 0.00 0.00 54.58 56.92 3knn n ASN 100 Cb 0.64 -5.25 0.00 0.00 -1.02 0.00 0.00 39.78 34.15 3knn n ASN 100 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43