#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1auc s VAL 2 N 0.00 4.89 -0.11 2.03 1.01 -1.26 -4.55 120.40 122.41 1auc s VAL 2 Ca 0.00 1.98 -0.20 0.00 0.00 0.00 0.00 61.98 63.76 1auc s VAL 2 Cb 0.00 -4.28 -0.04 0.00 0.00 0.00 0.00 36.38 32.06 1auc s VAL 2 CO 0.00 0.17 0.54 -0.54 0.00 0.00 0.00 175.10 175.27 1auc s LYS 3 N 1.01 4.36 -0.38 2.72 1.02 0.00 -4.94 119.74 123.52 1auc s LYS 3 Ca 0.50 0.56 -0.21 0.00 0.02 0.00 0.00 55.97 56.84 1auc s LYS 3 Cb -0.21 -3.45 0.01 0.00 -0.52 0.00 0.00 37.83 33.67 1auc s LYS 3 CO 0.26 0.11 0.69 -1.14 -0.92 0.00 0.00 175.35 174.35 1auc s GLN 4 N 0.74 3.62 -0.20 1.68 2.00 -1.26 -1.02 119.66 125.22 1auc s GLN 4 Ca 0.29 0.05 -0.20 0.00 -2.00 0.00 0.00 55.36 53.49 1auc s GLN 4 Cb -0.16 -3.84 -0.03 0.00 0.80 0.00 0.00 33.01 29.79 1auc s GLN 4 CO 0.12 -0.83 0.60 0.42 -0.50 0.00 0.00 175.29 175.10 1auc s ILE 5 N 2.87 5.04 -0.17 -2.34 -1.09 -0.37 -4.96 121.20 120.18 1auc s ILE 5 Ca 0.26 1.13 0.15 0.00 -2.23 0.00 0.00 60.65 59.97 1auc s ILE 5 Cb -0.14 -3.92 0.44 0.00 -1.58 0.00 0.00 42.46 37.26 1auc s ILE 5 CO 0.17 0.12 1.19 -0.62 -1.23 0.00 0.00 174.94 174.57 1auc n GLU 6 N 5.03 1.50 -3.63 2.79 -0.58 -1.26 -4.54 120.64 119.94 1auc n GLU 6 Ca -0.02 -3.12 -0.03 0.00 -0.42 0.00 0.00 57.16 53.58 1auc n GLU 6 Cb 0.50 -1.30 -0.03 0.00 -0.57 0.00 0.00 31.44 30.04 1auc n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1auc s SER 7 N -3.02 -0.05 0.30 1.62 1.04 -1.26 -4.98 113.70 107.36 1auc s SER 7 Ca 0.38 0.02 0.11 0.00 0.48 0.00 0.00 55.95 56.94 1auc s SER 7 Cb 0.38 0.05 0.47 0.00 0.10 0.00 0.00 66.02 67.01 1auc s SER 7 CO -0.08 -0.07 1.68 0.50 0.98 0.00 0.00 173.24 176.25 1auc h LYS 8 N 2.02 0.00 -0.33 4.02 3.64 -1.98 -2.11 116.57 121.83 1auc h LYS 8 Ca -0.05 -0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.24 1auc h LYS 8 Cb 1.15 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.96 1auc h LYS 8 CO 0.20 0.54 -0.14 1.15 -2.27 0.00 0.00 179.45 178.94 1auc h THR 9 N 0.00 1.29 -0.31 1.00 2.02 -2.00 -2.49 112.91 112.43 1auc h THR 9 Ca -0.01 -1.24 -0.06 0.00 0.77 0.00 0.00 66.41 65.88 1auc h THR 9 Cb 0.96 1.38 -0.02 0.00 -1.74 0.00 0.00 68.15 68.74 1auc h THR 9 CO 0.07 0.40 -0.08 0.00 0.37 0.00 0.00 175.52 176.28 1auc h ALA 10 N 0.78 1.30 0.05 6.16 0.00 -1.89 -1.26 119.26 124.40 1auc h ALA 10 Ca 0.08 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.74 1auc h ALA 10 Cb 0.66 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1auc h ALA 10 CO 0.04 0.47 -0.02 0.35 0.00 0.00 0.00 179.25 180.09 1auc h PHE 11 N 0.47 -0.06 -0.55 0.00 3.57 -1.24 -2.18 116.94 116.95 1auc h PHE 11 Ca 0.09 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 1auc h PHE 11 Cb 0.43 0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.16 1auc h PHE 11 CO 0.01 0.17 0.31 1.96 -2.23 0.00 0.00 178.31 178.54 1auc h GLN 12 N -0.28 0.76 -0.24 1.11 4.20 -1.26 -2.29 115.11 117.10 1auc h GLN 12 Ca -0.01 -0.08 0.02 0.00 0.06 0.00 0.00 58.65 58.64 1auc h GLN 12 Cb 0.26 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.86 1auc h GLN 12 CO 0.01 0.57 0.10 0.93 -0.67 0.00 0.00 178.83 179.77 1auc h GLU 13 N 0.74 0.22 -0.44 1.46 4.39 -1.19 -0.98 114.58 118.78 1auc h GLU 13 Ca 0.19 -0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.84 1auc h GLU 13 Cb 0.02 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.60 1auc h GLU 13 CO -0.03 0.14 0.08 0.00 -1.16 0.00 0.00 179.01 178.04 1auc h ALA 14 N 1.14 1.33 -0.43 3.43 0.00 -1.30 0.20 119.26 123.64 1auc h ALA 14 Ca 0.10 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 1auc h ALA 14 Cb 0.05 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1auc h ALA 14 CO -0.09 0.47 -0.22 -0.07 0.00 0.00 0.00 179.25 179.34 1auc h LEU 15 N 0.64 0.89 -0.09 0.00 3.38 -1.02 -2.09 115.31 117.03 1auc h LEU 15 Ca 0.14 -0.33 -0.03 0.00 0.09 0.00 0.00 57.88 57.76 1auc h LEU 15 Cb 0.28 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.78 1auc h LEU 15 CO 0.00 1.07 -0.06 -0.78 0.09 0.00 0.00 178.44 178.76 1auc h ASP 16 N 0.75 0.20 0.54 -0.43 1.82 -0.48 -3.18 116.42 115.64 1auc h ASP 16 Ca 0.10 -0.44 0.00 0.00 -0.39 0.00 0.00 57.03 56.30 1auc h ASP 16 Cb 0.76 -0.06 0.00 0.00 0.68 0.00 0.00 39.33 40.71 1auc h ASP 16 CO 0.06 0.60 0.00 0.00 -1.61 0.00 0.00 179.24 178.29 1auc n ALA 17 N -2.36 1.84 0.25 -0.78 0.00 0.65 -2.57 120.51 117.54 1auc n ALA 17 Ca -0.07 -0.07 0.14 0.00 0.00 0.00 0.00 53.44 53.45 1auc n ALA 17 Cb 0.28 -1.29 0.56 0.00 0.00 0.00 0.00 19.45 19.01 1auc n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1auc h ALA 18 N 2.66 1.01 -0.70 0.00 0.00 -1.35 -3.47 119.26 117.41 1auc h ALA 18 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1auc h ALA 18 Cb 0.27 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1auc h ALA 18 CO 0.00 0.10 0.00 0.41 0.00 0.00 0.00 179.25 179.76 1auc n GLY 19 N 0.16 1.22 0.07 0.00 0.00 -1.06 -1.18 105.19 104.40 1auc n GLY 19 Ca 0.01 0.53 -0.06 0.00 0.00 0.00 0.00 46.02 46.49 1auc n GLY 19 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1auc h ASP 20 N 0.00 0.00 -4.21 1.61 3.58 -1.92 -3.37 116.42 112.11 1auc h ASP 20 Ca 0.00 0.00 -0.53 0.00 0.42 0.00 0.00 57.03 56.92 1auc h ASP 20 Cb 0.00 0.00 0.16 0.00 1.72 0.00 0.00 39.33 41.21 1auc h ASP 20 CO 0.00 0.94 0.35 -0.54 -2.88 0.00 0.00 179.24 177.11 1auc s LYS 21 N -2.70 1.90 0.12 0.28 1.02 -0.32 -4.79 119.74 115.24 1auc s LYS 21 Ca -0.01 1.65 -0.27 0.00 0.02 0.00 0.00 55.97 57.37 1auc s LYS 21 Cb 0.09 -1.82 -0.07 0.00 -0.52 0.00 0.00 37.83 35.52 1auc s LYS 21 CO 0.82 -2.00 0.85 -1.17 -0.92 0.00 0.00 175.35 172.93 1auc s LEU 22 N -5.55 4.52 -0.14 3.17 2.96 -1.26 -4.52 118.68 117.86 1auc s LEU 22 Ca 0.71 1.66 -0.01 0.00 -0.22 0.00 0.00 54.13 56.27 1auc s LEU 22 Cb -0.26 -3.40 -0.02 0.00 0.50 0.00 0.00 46.19 43.01 1auc s LEU 22 CO 0.49 0.05 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.77 1auc s VAL 23 N -0.43 3.18 -0.21 1.68 1.01 0.18 -0.64 120.40 125.17 1auc s VAL 23 Ca 0.41 -0.61 -0.02 0.00 0.00 0.00 0.00 61.98 61.76 1auc s VAL 23 Cb -0.23 -2.36 0.00 0.00 0.00 0.00 0.00 36.38 33.80 1auc s VAL 23 CO 0.27 0.51 -0.08 -0.69 0.00 0.00 0.00 175.10 175.11 1auc s VAL 24 N 0.49 3.01 -0.16 2.92 1.01 0.22 -0.25 120.40 127.63 1auc s VAL 24 Ca -0.08 -0.64 -0.04 0.00 0.00 0.00 0.00 61.98 61.22 1auc s VAL 24 Cb -0.15 -2.36 -0.03 0.00 0.00 0.00 0.00 36.38 33.84 1auc s VAL 24 CO 0.04 0.44 -0.02 -0.69 0.00 0.00 0.00 175.10 174.87 1auc s VAL 25 N 1.42 4.08 -0.35 2.92 1.01 0.33 -0.22 120.40 129.59 1auc s VAL 25 Ca 0.05 -0.29 -0.09 0.00 0.00 0.00 0.00 61.98 61.65 1auc s VAL 25 Cb -0.14 -2.80 0.03 0.00 0.00 0.00 0.00 36.38 33.47 1auc s VAL 25 CO -0.06 0.49 0.16 -0.62 0.00 0.00 0.00 175.10 175.07 1auc s ASP 26 N 0.32 5.54 -0.40 3.32 -1.08 0.70 -1.41 116.67 123.65 1auc s ASP 26 Ca -0.02 -0.97 -0.19 0.00 -0.52 0.00 0.00 52.55 50.85 1auc s ASP 26 Cb -0.14 -1.96 0.01 0.00 -1.46 0.00 0.00 42.92 39.37 1auc s ASP 26 CO 0.02 -0.33 0.52 -0.36 0.52 0.00 0.00 175.17 175.54 1auc s PHE 27 N 1.51 3.14 0.41 -5.34 0.08 0.45 -1.12 117.98 117.11 1auc s PHE 27 Ca 0.01 -0.08 0.04 0.00 0.12 0.00 0.00 56.93 57.02 1auc s PHE 27 Cb -0.19 -3.04 -0.02 0.00 -0.57 0.00 0.00 43.02 39.20 1auc s PHE 27 CO 0.05 -0.69 0.13 -1.54 -0.10 0.00 0.00 175.22 173.07 1auc s SER 28 N 1.85 2.85 -0.09 1.36 1.04 -0.66 -1.93 113.70 118.12 1auc s SER 28 Ca 0.18 -1.68 -0.07 0.00 0.48 0.00 0.00 55.95 54.86 1auc s SER 28 Cb -0.16 0.51 0.03 0.00 0.10 0.00 0.00 66.02 66.51 1auc s SER 28 CO 0.15 -0.93 0.23 0.00 0.98 0.00 0.00 173.24 173.67 1auc s ALA 29 N -3.19 -0.56 0.58 5.32 0.00 -1.26 -0.45 121.76 122.19 1auc s ALA 29 Ca 0.23 0.78 0.28 0.00 0.00 0.00 0.00 51.96 53.25 1auc s ALA 29 Cb 0.02 -0.47 1.73 0.00 0.00 0.00 0.00 23.12 24.40 1auc s ALA 29 CO 0.14 -0.14 2.21 1.79 0.00 0.00 0.00 175.76 179.76 1auc h THR 30 N 5.20 0.56 0.00 0.00 1.35 -2.00 -1.75 112.91 116.27 1auc h THR 30 Ca -0.31 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.55 1auc h THR 30 Cb 1.18 0.96 0.00 0.00 -1.73 0.00 0.00 68.15 68.56 1auc h THR 30 CO 0.37 0.00 -0.37 4.11 -0.25 0.00 0.00 175.52 179.38 1auc h TRP 31 N 0.00 0.00 -2.85 4.73 5.08 -2.04 -3.45 115.95 117.42 1auc h TRP 31 Ca 0.02 0.00 -0.56 0.00 1.08 0.00 0.00 58.89 59.43 1auc h TRP 31 Cb 0.13 0.00 -0.03 0.00 -3.00 0.00 0.00 29.16 26.26 1auc h TRP 31 CO 0.00 0.00 0.93 0.00 -1.28 0.00 0.00 178.44 178.09 1auc h GLY 33 N 9.69 -1.04 -0.64 0.00 0.00 -1.88 -3.04 103.07 106.15 1auc h GLY 33 Ca -0.30 0.40 0.35 0.00 0.00 0.00 0.00 47.33 47.78 1auc h GLY 33 CO 0.96 -0.37 0.61 -2.55 0.00 0.00 0.00 176.54 175.18 1auc h PRO 34 N -0.95 0.25 -1.00 4.80 0.11 -1.92 0.86 132.00 134.14 1auc h PRO 34 Ca -0.09 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 66.03 1auc h PRO 34 Cb 0.74 -0.06 -0.05 0.00 0.11 0.00 0.00 31.00 31.74 1auc h PRO 34 CO 0.13 0.16 0.66 0.00 -0.21 0.00 0.00 178.00 178.75 1auc h LYS 36 N 1.32 0.76 -0.63 0.00 1.57 -0.79 -2.90 116.57 115.90 1auc h LYS 36 Ca 0.38 -0.59 0.01 0.00 -1.87 0.00 0.00 60.65 58.59 1auc h LYS 36 Cb -0.08 0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 1auc h LYS 36 CO -0.10 1.20 0.41 1.98 -0.57 0.00 0.00 179.45 182.37 1auc h MET 37 N 0.53 0.79 -0.01 3.15 4.05 -1.07 -2.97 114.93 119.40 1auc h MET 37 Ca -0.04 -0.05 0.00 0.00 -0.28 0.00 0.00 59.70 59.34 1auc h MET 37 Cb 1.34 -0.18 0.00 0.00 -0.80 0.00 0.00 31.60 31.96 1auc h MET 37 CO 0.15 0.53 -0.12 1.51 0.23 0.00 0.00 176.91 179.20 1auc n ILE 38 N -4.67 0.00 -0.07 1.77 3.06 -0.81 -4.37 119.36 114.27 1auc n ILE 38 Ca 0.05 -0.14 -0.10 0.00 -2.50 0.00 0.00 62.75 60.06 1auc n ILE 38 Cb 0.04 0.25 -0.03 0.00 0.54 0.00 0.00 39.64 40.44 1auc n ILE 38 CO 0.00 0.00 0.00 0.50 -2.50 0.00 0.00 176.55 174.55 1auc h LYS 39 N 1.33 0.35 -0.93 9.51 3.64 -1.34 -1.49 116.57 127.64 1auc h LYS 39 Ca 0.00 -0.03 0.05 0.00 -1.27 0.00 0.00 60.65 59.40 1auc h LYS 39 Cb 0.43 -0.07 -0.06 0.00 -0.41 0.00 0.00 32.23 32.12 1auc h LYS 39 CO 0.00 0.28 0.60 -1.35 -2.27 0.00 0.00 179.45 176.70 1auc h PRO 40 N 0.32 1.08 -0.65 1.90 0.11 -1.78 -1.38 132.00 131.61 1auc h PRO 40 Ca 0.09 -0.07 -0.08 0.00 0.11 0.00 0.00 66.00 66.06 1auc h PRO 40 Cb 0.02 -0.24 -0.03 0.00 0.11 0.00 0.00 31.00 30.86 1auc h PRO 40 CO -0.02 0.72 0.09 0.35 -0.21 0.00 0.00 178.00 178.93 1auc h PHE 41 N 1.12 1.16 -0.59 0.65 3.57 -1.79 0.15 116.94 121.21 1auc h PHE 41 Ca 0.39 -0.16 -0.03 0.00 3.53 0.00 0.00 57.97 61.69 1auc h PHE 41 Cb 0.10 -0.32 -0.03 0.00 2.79 0.00 0.00 35.95 38.50 1auc h PHE 41 CO -0.01 0.98 0.23 0.35 -2.23 0.00 0.00 178.31 177.63 1auc h PHE 42 N 1.00 0.85 -0.16 0.41 3.57 -0.57 -0.75 116.94 121.29 1auc h PHE 42 Ca 0.20 -0.05 -0.16 0.00 3.53 0.00 0.00 57.97 61.49 1auc h PHE 42 Cb 0.45 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 38.93 1auc h PHE 42 CO 0.03 0.66 -0.52 0.45 -2.23 0.00 0.00 178.31 176.70 1auc h HIS 43 N 0.84 0.84 -0.75 0.41 3.86 -0.90 -2.86 115.15 116.59 1auc h HIS 43 Ca 0.20 -0.34 0.10 0.00 -1.16 0.00 0.00 60.37 59.17 1auc h HIS 43 Cb 0.16 -0.14 -0.05 0.00 1.06 0.00 0.00 27.41 28.44 1auc h HIS 43 CO 0.01 1.13 0.49 0.66 0.86 0.00 0.00 177.93 181.08 1auc h SER 44 N 0.31 0.59 -0.58 2.45 4.64 -0.47 -1.20 113.55 119.29 1auc h SER 44 Ca -0.02 0.01 -0.08 0.00 -0.47 0.00 0.00 61.79 61.23 1auc h SER 44 Cb 1.15 -0.11 -0.02 0.00 -0.31 0.00 0.00 62.40 63.11 1auc h SER 44 CO 0.11 0.35 0.04 0.25 -0.87 0.00 0.00 176.83 176.71 1auc h LEU 45 N 0.66 0.98 -1.83 5.97 5.85 -0.97 -2.17 115.31 123.80 1auc h LEU 45 Ca 0.34 -0.25 -0.03 0.00 0.84 0.00 0.00 57.88 58.78 1auc h LEU 45 Cb 0.47 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 41.23 1auc h LEU 45 CO -0.12 1.01 -0.13 0.77 -0.34 0.00 0.00 178.44 179.63 1auc h SER 46 N 0.94 0.00 1.03 1.25 4.64 -1.01 -0.71 113.55 119.69 1auc h SER 46 Ca 0.18 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.38 1auc h SER 46 Cb 0.49 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.56 1auc h SER 46 CO 0.02 0.13 -1.03 -0.33 -0.87 0.00 0.00 176.83 174.75 1auc h GLU 47 N 0.00 0.00 0.19 4.77 5.08 -1.24 -3.34 114.58 120.05 1auc h GLU 47 Ca -0.00 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.06 1auc h GLU 47 Cb 0.38 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.65 1auc h GLU 47 CO 0.02 0.31 -1.41 -0.22 -1.00 0.00 0.00 179.01 176.70 1auc h LYS 48 N 0.00 0.40 -4.21 2.33 3.64 -0.74 -3.42 116.57 114.57 1auc h LYS 48 Ca -0.09 -0.68 -0.71 0.00 -1.27 0.00 0.00 60.65 57.90 1auc h LYS 48 Cb 1.43 0.25 -0.32 0.00 -0.41 0.00 0.00 32.23 33.18 1auc h LYS 48 CO 0.04 1.33 -0.42 0.71 -2.27 0.00 0.00 179.45 178.85 1auc s TYR 49 N -2.54 3.50 -0.99 1.91 1.51 -0.34 -4.92 117.35 115.48 1auc s TYR 49 Ca -0.14 -2.23 0.27 0.00 -1.01 0.00 0.00 57.07 53.97 1auc s TYR 49 Cb 0.04 -3.37 0.91 0.00 -0.11 0.00 0.00 41.96 39.43 1auc s TYR 49 CO 0.87 -0.96 1.70 -1.13 -1.11 0.00 0.00 175.55 174.91 1auc n SER 50 N 4.49 0.23 -0.60 2.29 3.41 -1.26 -3.32 113.62 118.87 1auc n SER 50 Ca -0.02 0.17 0.07 0.00 -0.26 0.00 0.00 58.87 58.83 1auc n SER 50 Cb 0.41 -0.17 0.21 0.00 -0.26 0.00 0.00 64.21 64.40 1auc n SER 50 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 1auc n ASN 51 N -1.51 1.75 -4.06 4.04 2.04 -1.26 -4.81 115.26 111.44 1auc n ASN 51 Ca 0.06 -1.92 -0.23 0.00 -0.44 0.00 0.00 54.58 52.06 1auc n ASN 51 Cb 0.34 -0.19 -0.16 0.00 -2.53 0.00 0.00 39.78 37.24 1auc n ASN 51 CO 0.00 0.00 0.00 -0.69 -0.44 0.00 0.00 177.26 176.13 1auc s VAL 52 N -1.61 1.05 -0.18 3.53 1.01 -1.21 -4.19 120.40 118.80 1auc s VAL 52 Ca 0.25 -0.52 -0.19 0.00 0.00 0.00 0.00 61.98 61.53 1auc s VAL 52 Cb 0.13 -0.91 -0.03 0.00 0.00 0.00 0.00 36.38 35.56 1auc s VAL 52 CO 0.18 0.31 0.53 -0.63 0.00 0.00 0.00 175.10 175.49 1auc s ILE 53 N 0.08 5.11 -0.23 2.22 -1.09 0.18 -4.96 121.20 122.51 1auc s ILE 53 Ca -0.02 0.99 -0.06 0.00 -2.23 0.00 0.00 60.65 59.33 1auc s ILE 53 Cb -0.09 -3.85 -0.02 0.00 -1.58 0.00 0.00 42.46 36.91 1auc s ILE 53 CO 0.01 0.20 0.02 -0.36 -1.23 0.00 0.00 174.94 173.57 1auc s PHE 54 N 1.48 3.04 -0.00 3.97 0.40 -1.26 -0.61 117.98 125.00 1auc s PHE 54 Ca 0.25 -0.58 0.05 0.00 -0.60 0.00 0.00 56.93 56.05 1auc s PHE 54 Cb -0.15 -2.16 -0.03 0.00 0.51 0.00 0.00 43.02 41.19 1auc s PHE 54 CO 0.10 -0.38 -0.14 -0.51 0.70 0.00 0.00 175.22 174.99 1auc s LEU 55 N 1.41 2.78 -0.14 -0.37 1.02 0.69 -0.82 118.68 123.26 1auc s LEU 55 Ca 0.05 -0.28 0.01 0.00 0.02 0.00 0.00 54.13 53.94 1auc s LEU 55 Cb -0.15 -1.60 0.02 0.00 0.02 0.00 0.00 46.19 44.48 1auc s LEU 55 CO 0.01 0.29 -0.17 -1.61 0.02 0.00 0.00 176.35 174.89 1auc s GLU 56 N -1.18 2.54 -0.19 1.70 0.41 -0.19 -0.22 118.70 121.59 1auc s GLU 56 Ca 0.14 -0.67 0.00 0.00 -0.41 0.00 0.00 54.97 54.03 1auc s GLU 56 Cb -0.11 -2.17 0.04 0.00 -1.78 0.00 0.00 34.13 30.12 1auc s GLU 56 CO 0.04 -0.11 -0.09 0.08 -0.49 0.00 0.00 175.26 174.69 1auc s VAL 57 N 1.10 1.46 -0.19 2.63 1.01 -0.27 -1.23 120.40 124.90 1auc s VAL 57 Ca -0.02 -0.88 -0.26 0.00 0.00 0.00 0.00 61.98 60.82 1auc s VAL 57 Cb -0.14 -1.57 -0.01 0.00 0.00 0.00 0.00 36.38 34.66 1auc s VAL 57 CO -0.05 0.16 0.88 -0.62 0.00 0.00 0.00 175.10 175.47 1auc s ASP 58 N 1.48 6.98 0.54 3.32 -1.08 -1.26 -1.65 116.67 124.99 1auc s ASP 58 Ca -0.01 1.21 0.20 0.00 -0.52 0.00 0.00 52.55 53.43 1auc s ASP 58 Cb -0.16 -2.47 1.43 0.00 -1.46 0.00 0.00 42.92 40.26 1auc s ASP 58 CO -0.08 -0.48 2.18 -0.37 0.52 0.00 0.00 175.17 176.94 1auc h VAL 59 N 5.29 0.86 -0.13 1.11 -1.51 -1.06 -1.43 116.25 119.39 1auc h VAL 59 Ca -0.26 0.00 -0.02 0.00 -1.23 0.00 0.00 66.70 65.19 1auc h VAL 59 Cb 1.11 1.00 -0.00 0.00 -2.13 0.00 0.00 31.29 31.26 1auc h VAL 59 CO 0.87 0.00 -0.02 0.44 -1.23 0.00 0.00 177.57 177.64 1auc h ASP 60 N 0.00 0.23 -0.10 4.19 3.32 -1.92 -2.97 116.42 119.17 1auc h ASP 60 Ca 0.00 -0.34 -0.01 0.00 0.02 0.00 0.00 57.03 56.70 1auc h ASP 60 Cb 0.01 -0.06 -0.00 0.00 0.22 0.00 0.00 39.33 39.49 1auc h ASP 60 CO -0.00 0.52 0.02 0.44 -1.72 0.00 0.00 179.24 178.50 1auc h ASP 61 N -0.06 0.15 -2.65 6.45 3.32 -1.80 -3.35 116.42 118.49 1auc h ASP 61 Ca 0.03 -0.23 -0.69 0.00 0.02 0.00 0.00 57.03 56.16 1auc h ASP 61 Cb 0.41 -0.04 -0.36 0.00 0.22 0.00 0.00 39.33 39.56 1auc h ASP 61 CO 0.01 0.34 -0.04 0.00 -1.72 0.00 0.00 179.24 177.84 1auc h GLN 63 N 4.94 0.20 -0.35 0.00 4.20 -1.66 -0.94 115.11 121.50 1auc h GLN 63 Ca 0.19 -0.04 -0.16 0.00 0.06 0.00 0.00 58.65 58.71 1auc h GLN 63 Cb 0.67 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.41 1auc h GLN 63 CO 1.01 0.29 -0.40 0.38 -0.67 0.00 0.00 178.83 179.45 1auc h ASP 64 N 0.20 0.91 -0.13 1.46 2.03 -1.88 0.11 116.42 119.11 1auc h ASP 64 Ca 0.04 -0.42 -0.22 0.00 -0.73 0.00 0.00 57.03 55.71 1auc h ASP 64 Cb 0.27 -0.26 0.01 0.00 -0.83 0.00 0.00 39.33 38.52 1auc h ASP 64 CO 0.01 1.19 -0.76 0.58 -1.03 0.00 0.00 179.24 179.23 1auc h VAL 65 N 0.70 1.28 0.05 4.15 2.07 -1.88 -1.65 116.25 120.96 1auc h VAL 65 Ca 0.06 -1.97 0.01 0.00 0.82 0.00 0.00 66.70 65.62 1auc h VAL 65 Cb 0.97 1.96 -0.02 0.00 -1.52 0.00 0.00 31.29 32.68 1auc h VAL 65 CO 0.09 0.62 -0.13 0.00 0.02 0.00 0.00 177.57 178.18 1auc h ALA 66 N 0.59 -0.19 -0.05 1.67 0.00 -1.08 -1.07 119.26 119.13 1auc h ALA 66 Ca -0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1auc h ALA 66 Cb 1.39 0.21 -0.00 0.00 0.00 0.00 0.00 17.79 19.39 1auc h ALA 66 CO 0.16 -0.64 0.03 0.77 0.00 0.00 0.00 179.25 179.57 1auc h SER 67 N -0.24 0.06 0.28 0.00 0.02 -0.96 -2.59 113.55 110.11 1auc h SER 67 Ca 0.03 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1auc h SER 67 Cb 0.28 -0.01 -0.00 0.00 0.14 0.00 0.00 62.40 62.80 1auc h SER 67 CO -0.09 0.07 -0.13 -0.33 -1.14 0.00 0.00 176.83 175.21 1auc h GLU 68 N 0.03 0.00 -0.23 3.45 5.08 -1.17 -1.22 114.58 120.53 1auc h GLU 68 Ca 0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1auc h GLU 68 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1auc h GLU 68 CO -0.00 0.13 0.00 0.00 -1.00 0.00 0.00 179.01 178.13 1auc n GLU 70 N 0.62 -4.47 -2.65 0.00 1.02 -0.46 -4.95 120.64 109.74 1auc n GLU 70 Ca 0.17 0.52 -0.40 0.00 -0.02 0.00 0.00 57.16 57.43 1auc n GLU 70 Cb 0.39 -5.12 -0.05 0.00 -0.02 0.00 0.00 31.44 26.64 1auc n GLU 70 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1auc s VAL 71 N -3.55 3.91 0.00 2.62 1.01 -1.01 -4.93 120.40 118.45 1auc s VAL 71 Ca 0.35 1.88 0.00 0.00 0.00 0.00 0.00 61.98 64.22 1auc s VAL 71 Cb -0.18 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 32.00 1auc s VAL 71 CO 0.86 0.44 0.00 2.29 0.00 0.00 0.00 175.10 178.68 1auc n LYS 72 N 1.52 4.07 -4.44 2.72 2.85 -1.26 -4.88 118.16 118.74 1auc n LYS 72 Ca -0.01 0.00 -0.24 0.00 -1.05 0.00 0.00 58.31 57.01 1auc n LYS 72 Cb 0.46 -0.59 -0.09 0.00 -0.65 0.00 0.00 35.03 34.16 1auc n LYS 72 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1auc s MET 74 N -3.57 1.31 0.47 0.00 1.75 -1.26 -3.69 119.30 114.32 1auc s MET 74 Ca 0.31 -0.27 -0.10 0.00 -1.25 0.00 0.00 55.69 54.38 1auc s MET 74 Cb -0.04 -1.16 -0.05 0.00 2.84 0.00 0.00 34.83 36.41 1auc s MET 74 CO 0.16 -0.03 0.83 -1.25 -0.65 0.00 0.00 175.02 174.09 1auc s PRO 75 N 0.81 3.70 -0.08 4.11 0.04 -1.26 -4.59 135.00 137.73 1auc s PRO 75 Ca -0.12 0.47 0.04 0.00 0.04 0.00 0.00 61.00 61.43 1auc s PRO 75 Cb -0.15 -2.32 -0.00 0.00 0.04 0.00 0.00 34.50 32.07 1auc s PRO 75 CO 0.02 -0.18 -0.22 0.99 0.04 0.00 0.00 177.00 177.64 1auc s THR 76 N -2.62 1.86 -0.20 1.26 2.01 -0.81 -1.12 115.64 116.02 1auc s THR 76 Ca 0.51 -0.92 -0.03 0.00 0.31 0.00 0.00 61.69 61.55 1auc s THR 76 Cb -0.10 -1.60 -0.01 0.00 0.01 0.00 0.00 72.50 70.79 1auc s THR 76 CO 0.39 0.52 -0.05 -0.36 -0.69 0.00 0.00 174.62 174.42 1auc s PHE 77 N 0.21 2.95 -0.06 4.92 0.08 -0.27 -0.41 117.98 125.40 1auc s PHE 77 Ca -0.12 -0.77 0.03 0.00 0.12 0.00 0.00 56.93 56.19 1auc s PHE 77 Cb -0.16 -2.04 -0.02 0.00 -0.57 0.00 0.00 43.02 40.22 1auc s PHE 77 CO 0.06 -0.40 -0.15 -0.65 -0.10 0.00 0.00 175.22 173.98 1auc s GLN 78 N 1.12 2.65 -0.15 0.44 -0.21 -0.50 -2.17 119.66 120.84 1auc s GLN 78 Ca 0.02 -0.71 -0.03 0.00 0.02 0.00 0.00 55.36 54.65 1auc s GLN 78 Cb -0.15 -2.41 -0.03 0.00 1.00 0.00 0.00 33.01 31.43 1auc s GLN 78 CO -0.01 0.54 -0.05 -0.06 -2.12 0.00 0.00 175.29 173.60 1auc s PHE 79 N -0.52 3.01 0.01 0.91 0.40 -0.34 -0.51 117.98 120.94 1auc s PHE 79 Ca 0.07 -0.31 0.07 0.00 -0.60 0.00 0.00 56.93 56.15 1auc s PHE 79 Cb -0.12 -1.94 -0.02 0.00 0.51 0.00 0.00 43.02 41.45 1auc s PHE 79 CO 0.01 -0.04 -0.21 -0.06 0.70 0.00 0.00 175.22 175.63 1auc s PHE 80 N 0.32 1.84 -0.12 0.36 0.40 0.65 -0.09 117.98 121.34 1auc s PHE 80 Ca -0.04 -0.36 -0.04 0.00 -0.60 0.00 0.00 56.93 55.89 1auc s PHE 80 Cb -0.14 -1.15 0.05 0.00 0.51 0.00 0.00 43.02 42.29 1auc s PHE 80 CO 0.03 0.02 0.08 0.21 0.70 0.00 0.00 175.22 176.26 1auc s LYS 81 N -0.78 0.02 -1.18 0.44 2.20 0.06 -0.65 119.74 119.85 1auc s LYS 81 Ca 0.08 0.08 -0.06 0.00 -0.36 0.00 0.00 55.97 55.71 1auc s LYS 81 Cb -0.08 -1.37 -0.02 0.00 -1.51 0.00 0.00 37.83 34.85 1auc s LYS 81 CO 0.00 -0.55 0.83 1.63 -0.36 0.00 0.00 175.35 176.91 1auc n LYS 82 N 5.28 -3.68 -0.01 4.03 5.02 -1.26 -2.12 118.16 125.42 1auc n LYS 82 Ca -0.06 0.70 0.00 0.00 -2.02 0.00 0.00 58.31 56.93 1auc n LYS 82 Cb 0.49 -5.27 0.00 0.00 -0.02 0.00 0.00 35.03 30.23 1auc n LYS 82 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1auc n GLY 83 N -1.42 1.43 3.71 0.72 0.00 -1.26 -4.96 105.19 103.40 1auc n GLY 83 Ca -0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 1auc n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1auc s GLN 84 N -0.01 3.54 0.00 1.61 0.74 -0.90 -5.07 119.66 119.57 1auc s GLN 84 Ca 0.00 -0.31 -0.30 0.00 0.05 0.00 0.00 55.36 54.80 1auc s GLN 84 Cb 0.00 -3.08 -0.04 0.00 1.10 0.00 0.00 33.01 30.99 1auc s GLN 84 CO 0.00 0.53 1.20 0.21 -0.55 0.00 0.00 175.29 176.68 1auc s LYS 85 N -0.37 4.39 0.00 1.67 2.20 -1.26 -0.76 119.74 125.62 1auc s LYS 85 Ca 0.09 1.72 0.01 0.00 -0.36 0.00 0.00 55.97 57.42 1auc s LYS 85 Cb -0.12 -3.46 0.00 0.00 -1.51 0.00 0.00 37.83 32.74 1auc s LYS 85 CO 0.02 -0.35 0.53 1.33 -0.36 0.00 0.00 175.35 176.52 1auc n VAL 86 N 4.28 0.03 -3.58 4.02 0.24 0.87 -4.94 118.33 119.25 1auc n VAL 86 Ca 0.10 -0.51 -0.05 0.00 -2.04 0.00 0.00 64.34 61.83 1auc n VAL 86 Cb 0.46 1.00 -0.02 0.00 -1.47 0.00 0.00 33.84 33.81 1auc n VAL 86 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1auc s GLY 87 N -0.07 -0.37 -0.30 7.63 0.00 -1.19 -4.97 107.32 108.05 1auc s GLY 87 Ca 0.01 1.10 -0.25 0.00 0.00 0.00 0.00 44.72 45.58 1auc s GLY 87 CO 0.01 0.35 1.40 1.85 0.00 0.00 0.00 173.10 176.71 1auc s GLU 88 N -2.81 0.10 0.18 2.90 2.12 -1.26 -1.20 118.70 118.74 1auc s GLU 88 Ca 0.08 0.12 -0.23 0.00 0.36 0.00 0.00 54.97 55.31 1auc s GLU 88 Cb -0.00 0.05 0.06 0.00 0.26 0.00 0.00 34.13 34.49 1auc s GLU 88 CO -0.06 -0.01 0.63 -0.59 -0.54 0.00 0.00 175.26 174.69 1auc s PHE 89 N 0.06 -0.46 0.24 5.30 -0.12 -0.92 -5.02 117.98 117.06 1auc s PHE 89 Ca 0.07 0.20 0.08 0.00 -0.05 0.00 0.00 56.93 57.22 1auc s PHE 89 Cb -0.05 0.59 -0.05 0.00 -0.63 0.00 0.00 43.02 42.88 1auc s PHE 89 CO -0.15 -0.93 -0.13 -1.54 -0.05 0.00 0.00 175.22 172.43 1auc s SER 90 N -2.78 2.76 0.00 1.98 1.04 -1.26 -1.11 113.70 114.33 1auc s SER 90 Ca 0.03 -1.07 0.00 0.00 0.48 0.00 0.00 55.95 55.39 1auc s SER 90 Cb -0.02 -0.17 0.00 0.00 0.10 0.00 0.00 66.02 65.93 1auc s SER 90 CO -0.09 -0.19 0.00 0.61 0.98 0.00 0.00 173.24 174.55 1auc n GLY 91 N -0.47 2.63 2.60 7.32 0.00 -0.28 -4.84 105.19 112.15 1auc n GLY 91 Ca -0.07 -1.71 -0.41 0.00 0.00 0.00 0.00 46.02 43.83 1auc n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1auc n ALA 92 N 0.96 6.37 -2.53 4.61 0.00 -1.26 -4.70 120.51 123.96 1auc n ALA 92 Ca 0.00 -4.09 -0.43 0.00 0.00 0.00 0.00 53.44 48.92 1auc n ALA 92 Cb 0.00 -2.94 -0.08 0.00 0.00 0.00 0.00 19.45 16.43 1auc n ALA 92 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1auc s ASN 93 N 0.85 6.21 0.05 0.00 3.84 -1.26 -4.96 114.94 119.66 1auc s ASN 93 Ca 0.51 -0.70 -0.26 0.00 0.21 0.00 0.00 52.86 52.62 1auc s ASN 93 Cb 0.15 -2.24 -0.17 0.00 -0.55 0.00 0.00 41.25 38.45 1auc s ASN 93 CO -0.06 -0.63 1.49 0.11 -2.79 0.00 0.00 177.10 175.23 1auc h LYS 94 N 8.77 -0.31 -0.16 0.43 1.57 -2.00 -2.17 116.57 122.69 1auc h LYS 94 Ca -0.26 0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.58 1auc h LYS 94 Cb 1.11 0.07 -0.04 0.00 0.08 0.00 0.00 32.23 33.44 1auc h LYS 94 CO 0.82 -0.09 -0.11 1.49 -0.57 0.00 0.00 179.45 181.00 1auc h GLU 95 N -0.50 -0.10 -0.27 3.15 4.81 -2.00 -2.13 114.58 117.55 1auc h GLU 95 Ca -0.03 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.18 1auc h GLU 95 Cb 0.37 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 1auc h GLU 95 CO 0.05 -0.07 0.07 -0.22 -0.73 0.00 0.00 179.01 178.12 1auc h LYS 96 N -0.11 0.38 0.88 1.92 3.64 -1.98 0.22 116.57 121.53 1auc h LYS 96 Ca 0.10 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.38 1auc h LYS 96 Cb 0.25 -0.07 0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1auc h LYS 96 CO -0.23 0.36 -0.42 1.25 -2.27 0.00 0.00 179.45 178.13 1auc h LEU 97 N 0.38 -1.00 -0.98 5.20 6.46 -0.76 -0.61 115.31 124.00 1auc h LEU 97 Ca 0.09 0.03 -0.01 0.00 -0.12 0.00 0.00 57.88 57.87 1auc h LEU 97 Cb 0.14 0.26 -0.04 0.00 -0.73 0.00 0.00 40.66 40.29 1auc h LEU 97 CO -0.00 -0.64 0.49 -0.08 -0.62 0.00 0.00 178.44 177.58 1auc h GLU 98 N -1.31 1.19 -1.01 1.25 4.81 -1.27 -1.93 114.58 116.32 1auc h GLU 98 Ca -0.12 -0.13 0.02 0.00 -0.13 0.00 0.00 59.36 59.00 1auc h GLU 98 Cb 0.90 -0.24 -0.05 0.00 0.63 0.00 0.00 28.75 29.99 1auc h GLU 98 CO 0.20 0.86 0.67 0.00 -0.73 0.00 0.00 179.01 180.01 1auc h ALA 99 N 1.33 1.30 -0.12 2.92 0.00 -0.49 -1.07 119.26 123.13 1auc h ALA 99 Ca 0.31 -0.06 -0.16 0.00 0.00 0.00 0.00 54.91 54.99 1auc h ALA 99 Cb 0.01 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.40 1auc h ALA 99 CO -0.05 0.63 -0.63 1.15 0.00 0.00 0.00 179.25 180.35 1auc h THR 100 N 1.34 1.36 -0.46 0.00 2.02 -0.68 -2.73 112.91 113.76 1auc h THR 100 Ca 0.38 -1.96 -0.03 0.00 0.77 0.00 0.00 66.41 65.57 1auc h THR 100 Cb -0.11 1.95 -0.02 0.00 -1.74 0.00 0.00 68.15 68.23 1auc h THR 100 CO -0.10 0.59 0.16 0.40 0.37 0.00 0.00 175.52 176.95 1auc h ILE 101 N 0.31 1.22 0.00 3.11 2.04 -0.79 -1.90 117.51 121.50 1auc h ILE 101 Ca -0.01 -0.69 0.00 0.00 1.00 0.00 0.00 64.86 65.16 1auc h ILE 101 Cb 1.17 0.81 0.00 0.00 -0.74 0.00 0.00 36.82 38.06 1auc h ILE 101 CO 0.11 0.25 0.00 0.78 0.00 0.00 0.00 178.15 179.29 1auc h ASN 102 N 0.60 0.00 0.38 1.72 2.35 -1.05 -0.50 115.58 119.08 1auc h ASN 102 Ca 0.15 0.00 -0.32 0.00 -0.55 0.00 0.00 56.30 55.58 1auc h ASN 102 Cb 0.23 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.58 1auc h ASN 102 CO -0.01 0.00 -1.68 -0.08 -1.65 0.00 0.00 177.43 174.02 1auc h GLU 103 N 0.00 0.21 0.00 0.81 4.22 -1.11 -3.38 114.58 115.33 1auc h GLU 103 Ca 0.00 -0.35 0.00 0.00 0.08 0.00 0.00 59.36 59.09 1auc h GLU 103 Cb 0.33 0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.71 1auc h GLU 103 CO 0.00 1.02 -1.18 1.28 -2.18 0.00 0.00 179.01 177.95 1auc n LEU 104 N -3.38 0.60 0.00 1.64 4.77 -0.77 -5.11 117.00 114.75 1auc n LEU 104 Ca -0.20 -0.14 0.02 0.00 -0.03 0.00 0.00 56.01 55.66 1auc n LEU 104 Cb 1.05 -0.06 0.13 0.00 -2.33 0.00 0.00 43.42 42.21 1auc n LEU 104 CO 0.48 0.09 0.37 0.55 -1.33 0.00 0.00 177.39 177.54