#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knn s ASN 9 N 0.00 3.70 0.23 6.15 0.01 -1.26 -5.15 114.94 118.62 3knn s ASN 9 Ca 0.00 -1.18 -0.12 0.00 -0.71 0.00 0.00 52.86 50.85 3knn s ASN 9 Cb 0.00 -0.34 -0.07 0.00 0.41 0.00 0.00 41.25 41.24 3knn s ASN 9 CO 0.00 -0.18 0.59 -0.22 -1.51 0.00 0.00 177.10 175.78 3knn s LEU 10 N -3.59 4.19 -1.03 0.60 0.20 -1.26 -4.98 118.68 112.80 3knn s LEU 10 Ca 0.32 1.03 -0.05 0.00 0.69 0.00 0.00 54.13 56.12 3knn s LEU 10 Cb 0.02 -3.67 0.12 0.00 -0.43 0.00 0.00 46.19 42.22 3knn s LEU 10 CO 0.16 -0.06 2.47 -1.20 -0.29 0.00 0.00 176.35 177.43 3knn n SER 11 N 0.02 7.53 0.00 3.68 7.64 -1.26 -3.53 113.62 127.70 3knn n SER 11 Ca -0.00 -3.20 0.00 0.00 1.01 0.00 0.00 58.87 56.68 3knn n SER 11 Cb 0.52 -1.31 0.00 0.00 -1.01 0.00 0.00 64.21 62.42 3knn n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3knn n ALA 12 N 1.33 1.88 0.32 -0.43 0.00 -1.26 -4.52 120.51 117.82 3knn n ALA 12 Ca 0.57 0.00 0.20 0.00 0.00 0.00 0.00 53.44 54.21 3knn n ALA 12 Cb 0.34 0.00 1.08 0.00 0.00 0.00 0.00 19.45 20.87 3knn n ALA 12 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 3knn h LEU 13 N 0.00 0.00 -2.73 0.00 8.10 -2.00 0.57 115.31 119.25 3knn h LEU 13 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.99 3knn h LEU 13 Cb 0.00 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.22 3knn h LEU 13 CO 0.00 0.00 0.00 0.50 -4.11 0.00 0.00 178.44 174.83 3knn h LYS 14 N 0.00 0.00 -0.08 0.17 3.64 -1.88 0.48 116.57 118.91 3knn h LYS 14 Ca 0.01 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.25 3knn h LYS 14 Cb 0.07 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 3knn h LYS 14 CO -0.00 0.00 -0.57 0.00 -2.27 0.00 0.00 179.45 176.61 3knn h ARG 15 N 0.00 0.25 0.11 1.90 2.47 -0.19 0.43 114.38 119.36 3knn h ARG 15 Ca 0.00 -0.16 -0.01 0.00 -1.26 0.00 0.00 59.98 58.55 3knn h ARG 15 Cb 0.01 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.35 3knn h ARG 15 CO -0.00 0.75 -0.05 1.25 0.56 0.00 0.00 179.97 182.48 3knn h HIS 16 N 0.19 -0.14 -0.33 3.04 2.76 -0.17 0.14 115.15 120.63 3knn h HIS 16 Ca -0.00 -0.00 0.04 0.00 -2.20 0.00 0.00 60.37 58.20 3knn h HIS 16 Cb 1.07 0.05 -0.04 0.00 1.55 0.00 0.00 27.41 30.04 3knn h HIS 16 CO 0.02 0.29 0.12 0.00 -1.30 0.00 0.00 177.93 177.05 3knn h ARG 17 N -0.63 0.25 -0.23 5.26 3.08 -1.28 0.09 114.38 120.92 3knn h ARG 17 Ca -0.02 -0.02 0.04 0.00 0.07 0.00 0.00 59.98 60.06 3knn h ARG 17 Cb 0.49 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.45 3knn h ARG 17 CO 0.03 0.17 -0.02 1.96 -1.07 0.00 0.00 179.97 181.03 3knn h GLN 18 N 0.26 0.04 -0.52 0.04 4.20 -0.91 -1.91 115.11 116.31 3knn h GLN 18 Ca 0.15 -0.00 0.06 0.00 0.06 0.00 0.00 58.65 58.91 3knn h GLN 18 Cb 0.12 -0.01 -0.09 0.00 0.30 0.00 0.00 27.48 27.80 3knn h GLN 18 CO -0.15 0.03 -0.53 1.03 -0.67 0.00 0.00 178.83 178.54 3knn h SER 19 N 0.04 -1.82 -0.03 1.46 0.87 0.39 -1.79 113.55 112.67 3knn h SER 19 Ca 0.11 0.25 0.00 0.00 -1.23 0.00 0.00 61.79 60.92 3knn h SER 19 Cb 0.15 0.76 -0.00 0.00 -0.44 0.00 0.00 62.40 62.87 3knn h SER 19 CO -0.20 -0.34 -0.02 0.18 -0.53 0.00 0.00 176.83 175.92 3knn n LEU 20 N -5.17 -0.04 -0.20 2.23 4.77 -0.09 0.63 117.00 119.13 3knn n LEU 20 Ca -0.02 0.84 -0.05 0.00 -0.03 0.00 0.00 56.01 56.75 3knn n LEU 20 Cb 0.30 -0.40 0.00 0.00 -2.33 0.00 0.00 43.42 41.00 3knn n LEU 20 CO -0.03 -0.44 0.63 0.11 -1.33 0.00 0.00 177.39 176.32 3knn h LYS 21 N 0.00 -0.16 -0.33 3.23 1.57 -1.24 0.16 116.57 119.80 3knn h LYS 21 Ca 0.01 0.01 0.07 0.00 -1.87 0.00 0.00 60.65 58.87 3knn h LYS 21 Cb 0.01 0.04 -0.07 0.00 0.08 0.00 0.00 32.23 32.29 3knn h LYS 21 CO -0.03 -0.11 -0.13 0.00 -0.57 0.00 0.00 179.45 178.61 3knn h ARG 22 N -0.16 -0.07 -0.81 3.15 3.08 0.41 1.24 114.38 121.22 3knn h ARG 22 Ca 0.23 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.29 3knn h ARG 22 Cb 0.55 0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.58 3knn h ARG 22 CO -0.68 -0.05 0.51 -0.09 -1.07 0.00 0.00 179.97 178.60 3knn h ARG 23 N -0.07 1.07 -0.32 0.04 2.43 0.14 -2.37 114.38 115.30 3knn h ARG 23 Ca 0.17 -0.08 -0.11 0.00 -0.81 0.00 0.00 59.98 59.15 3knn h ARG 23 Cb 0.32 -0.24 -0.01 0.00 -0.42 0.00 0.00 29.97 29.63 3knn h ARG 23 CO -0.38 0.73 -0.25 1.25 -1.51 0.00 0.00 179.97 179.81 3knn h LEU 24 N 1.10 0.77 -0.93 3.80 7.12 0.11 -0.56 115.31 126.73 3knn h LEU 24 Ca 0.29 -0.44 -0.01 0.00 0.13 0.00 0.00 57.88 57.85 3knn h LEU 24 Cb -0.10 -0.22 -0.04 0.00 -0.53 0.00 0.00 40.66 39.77 3knn h LEU 24 CO -0.06 1.05 0.54 -0.09 -0.13 0.00 0.00 178.44 179.75 3knn h ARG 25 N 0.50 1.27 0.00 1.25 2.43 0.20 -2.60 114.38 117.42 3knn h ARG 25 Ca 0.06 -0.13 0.00 0.00 -0.81 0.00 0.00 59.98 59.10 3knn h ARG 25 Cb 0.81 -0.26 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 3knn h ARG 25 CO 0.06 0.90 -1.32 0.27 -1.51 0.00 0.00 179.97 178.37 3knn n ASN 26 N -4.35 0.56 -0.16 -3.80 2.04 -1.00 -3.67 115.26 104.88 3knn n ASN 26 Ca 0.10 -0.42 -0.06 0.00 -0.44 0.00 0.00 54.58 53.76 3knn n ASN 26 Cb 0.07 1.25 0.03 0.00 -2.53 0.00 0.00 39.78 38.60 3knn n ASN 26 CO 0.00 0.00 0.00 0.50 -0.44 0.00 0.00 177.26 177.32 3knn h LYS 27 N 0.00 0.58 0.00 -3.83 3.11 -0.94 -1.70 116.57 113.79 3knn h LYS 27 Ca 0.00 -0.03 0.00 0.00 -2.81 0.00 0.00 60.65 57.81 3knn h LYS 27 Cb 0.73 -0.13 0.00 0.00 -1.00 0.00 0.00 32.23 31.83 3knn h LYS 27 CO 0.00 0.38 0.00 0.00 -2.81 0.00 0.00 179.45 177.02 3knn n ALA 28 N -2.26 0.00 0.11 5.00 0.00 -1.00 -2.10 120.51 120.27 3knn n ALA 28 Ca 0.03 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.49 3knn n ALA 28 Cb 0.06 0.00 0.10 0.00 0.00 0.00 0.00 19.45 19.61 3knn n ALA 28 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3knn n LYS 29 N 0.00 0.03 0.16 0.00 2.85 -1.24 -0.19 118.16 119.76 3knn n LYS 29 Ca 0.00 0.38 -0.07 0.00 -1.05 0.00 0.00 58.31 57.57 3knn n LYS 29 Cb 0.00 -2.11 -0.03 0.00 -0.65 0.00 0.00 35.03 32.24 3knn n LYS 29 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 177.40 177.13 3knn h LYS 30 N 0.00 -0.45 -0.73 -1.58 3.11 -0.97 -3.01 116.57 112.94 3knn h LYS 30 Ca 0.00 0.03 0.20 0.00 -2.81 0.00 0.00 60.65 58.07 3knn h LYS 30 Cb 1.03 0.10 -0.04 0.00 -1.00 0.00 0.00 32.23 32.33 3knn h LYS 30 CO 0.00 -0.30 0.51 0.66 -2.81 0.00 0.00 179.45 177.51 3knn h SER 31 N -1.05 0.10 0.00 4.20 4.64 -0.01 -1.93 113.55 119.50 3knn h SER 31 Ca -0.05 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.28 3knn h SER 31 Cb 0.36 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 3knn h SER 31 CO 0.08 0.04 0.00 0.00 -0.87 0.00 0.00 176.83 176.08 3knn n ALA 32 N -2.64 -0.23 -0.32 5.18 0.00 -1.00 -1.72 120.51 119.77 3knn n ALA 32 Ca 0.14 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.58 3knn n ALA 32 Cb 0.73 0.18 0.04 0.00 0.00 0.00 0.00 19.45 20.40 3knn n ALA 32 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3knn n ILE 33 N -2.03 -0.44 0.00 0.00 2.08 -0.75 0.03 119.36 118.25 3knn n ILE 33 Ca 0.00 1.98 0.00 0.00 0.56 0.00 0.00 62.75 65.29 3knn n ILE 33 Cb 0.00 -2.62 0.00 0.00 -0.75 0.00 0.00 39.64 36.27 3knn n ILE 33 CO 0.00 0.00 0.00 0.29 0.56 0.00 0.00 176.55 177.40 3knn n LYS 34 N -5.26 0.00 -0.38 0.38 5.02 -0.98 0.17 118.16 117.11 3knn n LYS 34 Ca 0.09 0.01 0.30 0.00 -2.02 0.00 0.00 58.31 56.69 3knn n LYS 34 Cb 0.34 -0.51 0.58 0.00 -0.02 0.00 0.00 35.03 35.43 3knn n LYS 34 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3knn h THR 35 N 0.00 0.30 -0.16 -0.18 1.35 -1.09 0.13 112.91 113.26 3knn h THR 35 Ca 0.00 -0.08 -0.05 0.00 -0.55 0.00 0.00 66.41 65.74 3knn h THR 35 Cb 0.00 0.06 -0.00 0.00 -1.73 0.00 0.00 68.15 66.47 3knn h THR 35 CO 0.00 0.04 -0.08 0.25 -0.25 0.00 0.00 175.52 175.48 3knn h LEU 36 N 0.22 0.35 0.80 3.87 7.12 -0.25 -2.99 115.31 124.43 3knn h LEU 36 Ca 0.72 -0.42 -0.04 0.00 0.13 0.00 0.00 57.88 58.28 3knn h LEU 36 Cb 2.08 -0.10 0.01 0.00 -0.53 0.00 0.00 40.66 42.12 3knn h LEU 36 CO -0.38 0.69 -0.39 0.28 -0.13 0.00 0.00 178.44 178.51 3knn h SER 37 N 0.01 -0.91 -0.51 1.25 0.02 0.43 -3.03 113.55 110.81 3knn h SER 37 Ca 0.04 0.03 0.07 0.00 -0.84 0.00 0.00 61.79 61.08 3knn h SER 37 Cb 0.56 0.24 -0.07 0.00 0.14 0.00 0.00 62.40 63.26 3knn h SER 37 CO 0.02 -0.64 -0.24 0.29 -1.14 0.00 0.00 176.83 175.12 3knn n LYS 38 N -5.55 -0.16 -0.27 3.45 5.02 -0.07 0.17 118.16 120.75 3knn n LYS 38 Ca -0.15 0.78 0.05 0.00 -2.02 0.00 0.00 58.31 56.98 3knn n LYS 38 Cb 0.43 -1.15 0.19 0.00 -0.02 0.00 0.00 35.03 34.48 3knn n LYS 38 CO 0.00 0.00 0.00 0.87 -0.52 0.00 0.00 177.40 177.75 3knn h LYS 39 N 0.00 0.54 -0.16 1.97 1.57 -1.40 0.83 116.57 119.92 3knn h LYS 39 Ca 0.14 -0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.94 3knn h LYS 39 Cb 0.27 -0.12 -0.06 0.00 0.08 0.00 0.00 32.23 32.39 3knn h LYS 39 CO -0.50 0.36 -0.30 0.00 -0.57 0.00 0.00 179.45 178.44 3knn h ALA 40 N 1.53 -0.30 -0.40 3.86 0.00 0.17 0.69 119.26 124.80 3knn h ALA 40 Ca 0.42 0.04 -0.12 0.00 0.00 0.00 0.00 54.91 55.25 3knn h ALA 40 Cb 0.59 0.58 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 3knn h ALA 40 CO -0.36 -0.76 -0.21 -0.84 0.00 0.00 0.00 179.25 177.08 3knn h ILE 41 N -0.35 1.28 -0.43 0.00 3.07 -1.22 0.30 117.51 120.15 3knn h ILE 41 Ca 0.11 -1.36 0.08 0.00 1.55 0.00 0.00 64.86 65.24 3knn h ILE 41 Cb 0.52 1.29 -0.07 0.00 -0.27 0.00 0.00 36.82 38.28 3knn h ILE 41 CO -0.36 0.46 -0.03 -0.61 -1.05 0.00 0.00 178.15 176.55 3knn h GLN 42 N 0.67 0.07 -0.10 0.16 5.75 0.14 1.34 115.11 123.14 3knn h GLN 42 Ca 0.09 -0.00 -0.19 0.00 -0.15 0.00 0.00 58.65 58.39 3knn h GLN 42 Cb 0.78 -0.02 0.01 0.00 1.07 0.00 0.00 27.48 29.32 3knn h GLN 42 CO 0.06 0.05 -0.67 -0.07 -2.65 0.00 0.00 178.83 175.55 3knn h LEU 43 N 0.07 0.77 -0.79 -2.39 3.38 0.49 0.93 115.31 117.77 3knn h LEU 43 Ca 0.21 -0.66 0.04 0.00 0.09 0.00 0.00 57.88 57.57 3knn h LEU 43 Cb 0.31 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.78 3knn h LEU 43 CO -0.38 1.31 0.50 0.00 0.09 0.00 0.00 178.44 179.95 3knn h ALA 44 N 0.48 1.06 0.25 1.53 0.00 0.12 0.20 119.26 122.89 3knn h ALA 44 Ca -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3knn h ALA 44 Cb 1.32 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3knn h ALA 44 CO 0.14 0.28 -0.12 0.37 0.00 0.00 0.00 179.25 179.91 3knn h GLN 45 N 0.95 -0.33 -0.76 0.00 -0.00 0.18 -3.09 115.11 112.06 3knn h GLN 45 Ca 0.33 0.02 0.14 0.00 -0.00 0.00 0.00 58.65 59.14 3knn h GLN 45 Cb 0.07 0.07 -0.14 0.00 0.00 0.00 0.00 27.48 27.49 3knn h GLN 45 CO -0.13 -0.04 -0.30 1.49 0.00 0.00 0.00 178.83 179.85 3knn h GLU 46 N -0.61 -0.07 0.00 1.69 4.81 -0.23 -3.45 114.58 116.72 3knn h GLU 46 Ca -0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 3knn h GLU 46 Cb 0.44 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.84 3knn h GLU 46 CO 0.06 -0.04 0.00 0.41 -0.73 0.00 0.00 179.01 178.70 3knn n GLY 47 N -1.48 -0.56 0.00 1.92 0.00 0.54 -5.08 105.19 100.54 3knn n GLY 47 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 3knn n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knn n LYS 48 N 0.00 2.81 0.00 1.61 4.76 -0.34 -4.77 118.16 122.23 3knn n LYS 48 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3knn n LYS 48 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 3knn n LYS 48 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3knn n ALA 49 N -3.00 0.00 -0.01 7.82 0.00 -1.26 -4.86 120.51 119.20 3knn n ALA 49 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 3knn n ALA 49 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 3knn n ALA 49 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3knn h GLU 50 N 0.00 -0.51 0.00 0.00 4.11 -1.95 0.19 114.58 116.42 3knn h GLU 50 Ca 0.00 0.03 -0.00 0.00 0.07 0.00 0.00 59.36 59.46 3knn h GLU 50 Cb 0.00 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.37 3knn h GLU 50 CO 0.00 -0.34 -0.01 1.05 0.07 0.00 0.00 179.01 179.78 3knn h GLU 51 N -0.53 0.00 -0.45 1.06 4.11 -1.98 0.26 114.58 117.06 3knn h GLU 51 Ca 0.06 0.00 -0.12 0.00 0.07 0.00 0.00 59.36 59.37 3knn h GLU 51 Cb 0.65 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 3knn h GLU 51 CO -0.42 0.01 -0.22 0.00 0.07 0.00 0.00 179.01 178.45 3knn h ALA 52 N 1.99 0.77 0.14 1.06 0.00 -1.10 -2.31 119.26 119.81 3knn h ALA 52 Ca -0.00 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 3knn h ALA 52 Cb 0.02 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.65 3knn h ALA 52 CO 0.00 0.66 -0.07 -0.07 0.00 0.00 0.00 179.25 179.77 3knn h LEU 53 N 0.79 -0.16 -0.79 0.00 3.38 0.19 -2.84 115.31 115.88 3knn h LEU 53 Ca 0.10 -0.36 0.14 0.00 0.09 0.00 0.00 57.88 57.85 3knn h LEU 53 Cb 0.77 0.04 -0.14 0.00 0.09 0.00 0.00 40.66 41.42 3knn h LEU 53 CO 0.06 0.42 -0.29 0.50 0.09 0.00 0.00 178.44 179.22 3knn h LYS 54 N -0.90 -0.05 -0.31 1.13 3.64 -0.68 1.14 116.57 120.55 3knn h LYS 54 Ca -0.02 0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.43 3knn h LYS 54 Cb 0.52 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.27 3knn h LYS 54 CO 0.03 -0.03 -0.24 0.82 -2.27 0.00 0.00 179.45 177.76 3knn h ILE 55 N -0.05 0.37 -0.57 2.00 1.08 -1.49 0.23 117.51 119.08 3knn h ILE 55 Ca 0.33 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.91 3knn h ILE 55 Cb 0.59 0.37 -0.11 0.00 -3.07 0.00 0.00 36.82 34.60 3knn h ILE 55 CO -0.83 0.00 -0.26 -0.03 -0.69 0.00 0.00 178.15 176.34 3knn h MET 56 N -0.21 -0.11 0.04 2.37 4.05 0.13 0.47 114.93 121.66 3knn h MET 56 Ca 0.16 0.01 0.02 0.00 -0.28 0.00 0.00 59.70 59.61 3knn h MET 56 Cb 0.46 0.03 -0.05 0.00 -0.80 0.00 0.00 31.60 31.24 3knn h MET 56 CO -0.43 -0.08 -0.48 -0.09 0.23 0.00 0.00 176.91 176.06 3knn h ARG 57 N -0.12 -0.64 -0.80 0.39 2.43 0.30 0.57 114.38 116.51 3knn h ARG 57 Ca 0.25 0.04 0.15 0.00 -0.81 0.00 0.00 59.98 59.61 3knn h ARG 57 Cb 0.52 0.14 -0.06 0.00 -0.42 0.00 0.00 29.97 30.15 3knn h ARG 57 CO -0.64 -0.42 0.53 -0.22 -1.51 0.00 0.00 179.97 177.71 3knn h LYS 58 N -0.66 0.48 0.10 0.20 1.63 0.64 -0.10 116.57 118.87 3knn h LYS 58 Ca 0.02 -0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 59.79 3knn h LYS 58 Cb 0.71 -0.11 0.00 0.00 -0.60 0.00 0.00 32.23 32.23 3knn h LYS 58 CO -0.32 0.32 -0.05 0.00 -3.45 0.00 0.00 179.45 175.95 3knn h ALA 59 N 1.63 -0.13 -0.67 5.00 0.00 0.21 -1.04 119.26 124.26 3knn h ALA 59 Ca 0.40 -0.16 0.14 0.00 0.00 0.00 0.00 54.91 55.28 3knn h ALA 59 Cb 0.82 0.05 -0.10 0.00 0.00 0.00 0.00 17.79 18.56 3knn h ALA 59 CO -0.15 -0.42 0.13 1.49 0.00 0.00 0.00 179.25 180.30 3knn h GLU 60 N -0.45 0.23 0.08 0.00 4.81 0.17 -0.53 114.58 118.89 3knn h GLU 60 Ca -0.01 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.20 3knn h GLU 60 Cb 0.37 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.70 3knn h GLU 60 CO 0.02 0.15 -0.07 1.03 -0.73 0.00 0.00 179.01 179.41 3knn h SER 61 N 0.24 -0.20 -1.22 1.04 0.87 -0.89 -2.71 113.55 110.68 3knn h SER 61 Ca 0.36 0.02 0.43 0.00 -1.23 0.00 0.00 61.79 61.37 3knn h SER 61 Cb 0.59 0.06 -0.14 0.00 -0.44 0.00 0.00 62.40 62.47 3knn h SER 61 CO -0.48 -0.10 0.76 -0.07 -0.53 0.00 0.00 176.83 176.41 3knn h LEU 62 N -0.15 0.28 0.00 2.23 3.38 -0.50 0.52 115.31 121.08 3knn h LEU 62 Ca -0.01 0.18 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3knn h LEU 62 Cb 0.13 0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.05 3knn h LEU 62 CO -0.00 -0.25 0.00 -0.38 0.09 0.00 0.00 178.44 177.89 3knn n ILE 63 N -4.87 0.00 0.25 1.22 5.41 -0.27 -1.89 119.36 119.21 3knn n ILE 63 Ca 0.37 0.81 0.09 0.00 1.00 0.00 0.00 62.75 65.02 3knn n ILE 63 Cb 1.38 -1.58 0.47 0.00 -0.71 0.00 0.00 39.64 39.20 3knn n ILE 63 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 176.55 176.99 3knn h ASP 64 N 0.00 0.00 0.36 4.38 5.19 -1.16 0.56 116.42 125.75 3knn h ASP 64 Ca 0.00 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.39 3knn h ASP 64 Cb 0.00 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.51 3knn h ASP 64 CO 0.00 0.00 -0.17 0.11 -3.12 0.00 0.00 179.24 176.06 3knn h LYS 65 N 0.00 -0.46 0.00 3.56 1.79 0.16 -3.15 116.57 118.47 3knn h LYS 65 Ca 0.00 0.03 -0.03 0.00 -2.18 0.00 0.00 60.65 58.47 3knn h LYS 65 Cb 0.85 0.11 -0.00 0.00 -1.58 0.00 0.00 32.23 31.60 3knn h LYS 65 CO 0.00 -0.15 -0.13 0.00 -1.08 0.00 0.00 179.45 178.08 3knn h ALA 66 N -0.31 1.10 0.00 3.86 0.00 0.84 -2.88 119.26 121.87 3knn h ALA 66 Ca -0.05 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.74 3knn h ALA 66 Cb 0.52 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.29 3knn h ALA 66 CO 0.08 0.17 0.00 0.00 0.00 0.00 0.00 179.25 179.50 3knn n ALA 67 N -2.21 1.80 0.03 0.00 0.00 -0.77 -3.05 120.51 116.31 3knn n ALA 67 Ca -0.01 0.04 -0.13 0.00 0.00 0.00 0.00 53.44 53.34 3knn n ALA 67 Cb 0.32 -1.38 -0.09 0.00 0.00 0.00 0.00 19.45 18.30 3knn n ALA 67 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 3knn h LYS 68 N 0.00 -0.08 0.00 0.00 1.57 -1.51 -3.44 116.57 113.11 3knn h LYS 68 Ca 0.00 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3knn h LYS 68 Cb 0.41 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.74 3knn h LYS 68 CO 0.00 0.28 0.00 0.41 -0.57 0.00 0.00 179.45 179.57 3knn n GLY 69 N -0.13 0.61 0.20 3.86 0.00 -1.17 -4.98 105.19 103.58 3knn n GLY 69 Ca -0.08 -1.68 0.14 0.00 0.00 0.00 0.00 46.02 44.39 3knn n GLY 69 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3knn n SER 70 N 0.00 0.62 -0.62 1.61 7.64 -1.26 -4.80 113.62 116.81 3knn n SER 70 Ca 0.00 -1.28 0.00 0.00 1.01 0.00 0.00 58.87 58.60 3knn n SER 70 Cb 0.00 -0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 3knn n SER 70 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 3knn n THR 71 N -0.49 0.00 -0.28 0.44 -1.04 -1.23 -4.90 114.28 106.78 3knn n THR 71 Ca 0.20 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 61.99 3knn n THR 71 Cb 0.20 0.00 0.21 0.00 -1.82 0.00 0.00 70.33 68.92 3knn n THR 71 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3knn n LEU 72 N 0.00 0.00 0.00 -4.42 -0.00 -1.26 -4.91 117.00 106.41 3knn n LEU 72 Ca 0.00 -0.63 0.00 0.00 -0.00 0.00 0.00 56.01 55.38 3knn n LEU 72 Cb 0.00 -0.80 0.00 0.00 -0.00 0.00 0.00 43.42 42.62 3knn n LEU 72 CO 0.00 -2.55 0.00 1.57 -0.00 0.00 0.00 177.39 176.41 3knn n HIS 73 N -5.04 0.00 0.00 1.47 -0.00 -1.26 -4.08 115.22 106.31 3knn n HIS 73 Ca 0.10 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.28 3knn n HIS 73 Cb 0.43 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.30 3knn n HIS 73 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 3knn n LYS 74 N 0.00 0.00 0.17 1.57 4.76 -1.26 0.08 118.16 123.48 3knn n LYS 74 Ca 0.00 0.00 0.06 0.00 -2.87 0.00 0.00 58.31 55.50 3knn n LYS 74 Cb 0.00 0.00 0.08 0.00 -1.84 0.00 0.00 35.03 33.27 3knn n LYS 74 CO 0.00 0.00 0.00 -0.91 -1.37 0.00 0.00 177.40 175.12 3knn h ASN 75 N 0.00 0.00 -1.55 4.39 -0.26 -2.00 -3.23 115.58 112.93 3knn h ASN 75 Ca 0.00 0.00 0.45 0.00 -0.56 0.00 0.00 56.30 56.19 3knn h ASN 75 Cb 0.00 0.00 -0.06 0.00 -1.06 0.00 0.00 38.32 37.20 3knn h ASN 75 CO 0.00 0.30 1.12 0.00 -1.06 0.00 0.00 177.43 177.79 3knn h ALA 76 N 1.70 3.47 0.06 -0.83 0.00 -1.91 2.95 119.26 124.71 3knn h ALA 76 Ca -0.01 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 3knn h ALA 76 Cb 1.23 0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.14 3knn h ALA 76 CO 0.04 -1.92 -0.64 0.00 0.00 0.00 0.00 179.25 176.73 3knn h ALA 77 N 1.21 0.03 0.00 0.00 0.00 -0.37 -3.24 119.26 116.89 3knn h ALA 77 Ca 0.74 -0.74 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3knn h ALA 77 Cb 2.97 0.20 0.00 0.00 0.00 0.00 0.00 17.79 20.96 3knn h ALA 77 CO -0.01 0.34 0.00 0.00 0.00 0.00 0.00 179.25 179.58 3knn h ALA 78 N -0.04 1.00 -2.85 0.00 0.00 0.69 -3.24 119.26 114.82 3knn h ALA 78 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3knn h ALA 78 Cb 1.36 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.15 3knn h ALA 78 CO 0.03 0.00 0.00 -2.13 0.00 0.00 0.00 179.25 177.15 3knn n ARG 79 N -2.54 0.00 -0.24 0.00 0.63 0.91 -3.28 116.66 112.14 3knn n ARG 79 Ca 0.01 0.02 0.07 0.00 -0.92 0.00 0.00 57.85 57.04 3knn n ARG 79 Cb 0.25 -0.81 0.15 0.00 0.45 0.00 0.00 32.46 32.49 3knn n ARG 79 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3knn n ARG 80 N -0.57 -0.06 -0.01 -0.14 1.74 -1.22 -1.53 116.66 114.86 3knn n ARG 80 Ca 0.00 1.04 -0.05 0.00 -0.77 0.00 0.00 57.85 58.07 3knn n ARG 80 Cb 0.00 -1.60 -0.03 0.00 -1.02 0.00 0.00 32.46 29.81 3knn n ARG 80 CO 0.00 0.00 0.00 0.87 -1.52 0.00 0.00 177.63 176.98 3knn h LYS 81 N 0.00 -0.18 0.31 5.56 1.57 -1.66 0.85 116.57 123.02 3knn h LYS 81 Ca 0.37 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.16 3knn h LYS 81 Cb 0.68 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.99 3knn h LYS 81 CO -0.67 -0.12 -0.43 0.66 -0.57 0.00 0.00 179.45 178.32 3knn h SER 82 N -0.18 -1.22 -1.07 0.86 4.64 -1.26 0.20 113.55 115.52 3knn h SER 82 Ca 0.01 0.11 0.29 0.00 -0.47 0.00 0.00 61.79 61.74 3knn h SER 82 Cb 0.22 0.43 -0.06 0.00 -0.31 0.00 0.00 62.40 62.68 3knn h SER 82 CO -0.16 -0.55 0.73 0.03 -0.87 0.00 0.00 176.83 176.01 3knn h ARG 83 N -0.80 0.16 0.12 4.77 3.08 -1.33 0.24 114.38 120.62 3knn h ARG 83 Ca -0.02 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.01 3knn h ARG 83 Cb 0.74 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.76 3knn h ARG 83 CO -0.14 0.11 -0.06 1.25 -1.07 0.00 0.00 179.97 180.06 3knn h LEU 84 N 0.17 -0.14 -1.01 3.04 7.12 0.23 -2.85 115.31 121.88 3knn h LEU 84 Ca 0.55 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.56 3knn h LEU 84 Cb 1.83 0.04 0.00 0.00 -0.53 0.00 0.00 40.66 42.00 3knn h LEU 84 CO -0.13 -0.04 0.00 1.15 -0.13 0.00 0.00 178.44 179.29 3knn n MET 85 N -2.76 0.68 -0.05 1.25 0.00 0.56 -0.97 117.12 115.83 3knn n MET 85 Ca -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 57.70 57.64 3knn n MET 85 Cb 0.06 -1.34 -0.09 0.00 0.00 0.00 0.00 33.22 31.86 3knn n MET 85 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 175.97 173.84 3knn n ARG 86 N 0.17 2.05 -0.08 3.17 0.63 0.77 -3.96 116.66 119.41 3knn n ARG 86 Ca 0.00 -0.02 -0.13 0.00 -0.92 0.00 0.00 57.85 56.79 3knn n ARG 86 Cb 0.17 -1.28 -0.09 0.00 0.45 0.00 0.00 32.46 31.71 3knn n ARG 86 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 3knn h LYS 87 N 0.00 0.00 -1.04 -0.14 1.63 -0.87 -2.95 116.57 113.20 3knn h LYS 87 Ca -0.27 0.00 0.29 0.00 -0.85 0.00 0.00 60.65 59.82 3knn h LYS 87 Cb 1.56 0.00 -0.12 0.00 -0.60 0.00 0.00 32.23 33.07 3knn h LYS 87 CO 0.01 0.72 0.63 0.28 -3.45 0.00 0.00 179.45 177.65 3knn h VAL 88 N -1.00 0.44 0.00 2.00 2.07 -1.28 -1.79 116.25 116.68 3knn h VAL 88 Ca -0.10 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.25 3knn h VAL 88 Cb 0.86 -0.02 -0.00 0.00 -1.52 0.00 0.00 31.29 30.61 3knn h VAL 88 CO -0.06 0.08 -0.18 -0.09 0.02 0.00 0.00 177.57 177.34 3knn h ARG 89 N 0.42 0.00 0.00 1.57 2.43 -1.69 -2.98 114.38 114.13 3knn h ARG 89 Ca 0.67 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.84 3knn h ARG 89 Cb 1.54 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.09 3knn h ARG 89 CO -0.45 0.93 0.00 1.04 -1.51 0.00 0.00 179.97 179.98 3knn n GLN 90 N -4.60 0.23 -0.10 0.20 6.02 -1.01 0.11 117.38 118.23 3knn n GLN 90 Ca -0.12 0.11 -0.13 0.00 -0.01 0.00 0.00 57.00 56.85 3knn n GLN 90 Cb 0.48 -1.50 -0.11 0.00 1.02 0.00 0.00 30.24 30.13 3knn n GLN 90 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 3knn n LEU 91 N -1.17 1.97 0.09 1.08 4.77 -0.71 -4.42 117.00 118.62 3knn n LEU 91 Ca 0.06 -0.08 -0.12 0.00 -0.03 0.00 0.00 56.01 55.85 3knn n LEU 91 Cb 0.06 -0.36 -0.11 0.00 -2.33 0.00 0.00 43.42 40.68 3knn n LEU 91 CO 0.07 0.72 0.06 -0.07 -1.33 0.00 0.00 177.39 176.84 3knn h LEU 92 N 0.00 0.26 0.00 2.23 3.38 -1.10 -2.93 115.31 117.15 3knn h LEU 92 Ca -0.48 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.23 3knn h LEU 92 Cb 1.85 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 42.52 3knn h LEU 92 CO -0.04 1.18 0.00 -1.84 0.09 0.00 0.00 178.44 177.83 3knn n GLU 93 N -3.49 0.42 -1.98 1.13 0.00 0.30 0.13 120.64 117.14 3knn n GLU 93 Ca -0.05 0.00 -0.39 0.00 0.00 0.00 0.00 57.16 56.72 3knn n GLU 93 Cb 0.96 -1.23 0.02 0.00 0.00 0.00 0.00 31.44 31.19 3knn n GLU 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3knn n ALA 94 N -0.73 6.46 0.00 -1.84 0.00 -1.11 -4.70 120.51 118.58 3knn n ALA 94 Ca 0.05 -4.07 0.00 0.00 0.00 0.00 0.00 53.44 49.41 3knn n ALA 94 Cb 0.02 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.41 3knn n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knn n ALA 95 N -0.26 0.00 0.09 0.00 0.00 -1.13 -4.98 120.51 114.22 3knn n ALA 95 Ca 0.53 0.00 0.05 0.00 0.00 0.00 0.00 53.44 54.02 3knn n ALA 95 Cb 0.27 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.01 3knn n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3knn n GLY 96 N -2.00 -0.66 2.96 0.00 0.00 0.34 -4.91 105.19 100.91 3knn n GLY 96 Ca 0.00 0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.04 3knn n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knn n ALA 97 N -1.62 -2.91 0.00 4.61 0.00 -1.25 -4.62 120.51 114.72 3knn n ALA 97 Ca -0.01 0.58 0.00 0.00 0.00 0.00 0.00 53.44 54.02 3knn n ALA 97 Cb 0.05 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 17.59 3knn n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3knn n PRO 98 N 0.40 0.00 0.00 0.00 -0.04 -1.26 -4.31 135.00 129.78 3knn n PRO 98 Ca 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 3knn n PRO 98 Cb 0.32 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 3knn n PRO 98 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3knn n LEU 99 N -0.74 0.00 -3.08 1.53 4.77 -1.26 -4.45 117.00 113.77 3knn n LEU 99 Ca 0.00 0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.65 3knn n LEU 99 Cb 0.00 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 3knn n LEU 99 CO 0.00 0.00 -0.06 -0.38 -1.33 0.00 0.00 177.39 175.62 3knn n ILE 100 N -1.77 1.24 -0.51 -0.08 -0.00 -1.26 -4.86 119.36 112.12 3knn n ILE 100 Ca 0.00 -0.35 0.10 0.00 -0.00 0.00 0.00 62.75 62.50 3knn n ILE 100 Cb 0.00 0.00 0.33 0.00 -0.00 0.00 0.00 39.64 39.97 3knn n ILE 100 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 3knn n GLY 101 N 1.45 2.69 0.00 7.39 0.00 -1.26 -4.90 105.19 110.57 3knn n GLY 101 Ca 0.12 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.33 3knn n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knn n GLY 102 N 1.26 0.00 0.18 -0.02 0.00 -1.26 -4.56 105.19 100.79 3knn n GLY 102 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 3knn n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knn n GLY 103 N 0.00 0.00 3.73 -0.02 0.00 -1.26 -4.99 105.19 102.65 3knn n GLY 103 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 3knn n GLY 103 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3knn s LEU 104 N -4.78 3.41 -0.30 0.99 0.20 -1.26 -5.00 118.68 111.94 3knn s LEU 104 Ca 0.00 2.39 -0.02 0.00 0.69 0.00 0.00 54.13 57.19 3knn s LEU 104 Cb 0.00 -4.59 0.04 0.00 -0.43 0.00 0.00 46.19 41.21 3knn s LEU 104 CO 0.00 -2.11 0.00 -0.94 -0.29 0.00 0.00 176.35 173.01 3knn s SER 105 N -1.89 4.86 0.00 3.68 1.04 -1.26 -4.88 113.70 115.25 3knn s SER 105 Ca 0.76 -1.20 0.13 0.00 0.48 0.00 0.00 55.95 56.12 3knn s SER 105 Cb -0.30 -1.72 0.79 0.00 0.10 0.00 0.00 66.02 64.89 3knn s SER 105 CO 0.43 -0.25 1.22 0.00 0.98 0.00 0.00 173.24 175.61