#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qnn s THR 2 N 0.00 2.54 0.38 1.12 2.01 -1.26 -4.85 115.64 115.57 1qnn s THR 2 Ca 0.00 -1.41 -0.26 0.00 0.31 0.00 0.00 61.69 60.33 1qnn s THR 2 Cb 0.00 -2.42 -0.09 0.00 0.01 0.00 0.00 72.50 70.00 1qnn s THR 2 CO 0.00 0.02 1.18 -1.00 -0.69 0.00 0.00 174.62 174.13 1qnn s HIS 3 N 1.20 3.11 0.25 4.92 3.76 -1.26 -5.03 115.29 122.24 1qnn s HIS 3 Ca -0.05 1.55 0.08 0.00 -0.15 0.00 0.00 55.06 56.48 1qnn s HIS 3 Cb -0.19 -3.42 -0.04 0.00 1.11 0.00 0.00 32.58 30.04 1qnn s HIS 3 CO -0.04 -1.32 0.11 -1.83 -0.85 0.00 0.00 174.74 170.80 1qnn s GLU 4 N -2.15 2.65 -0.26 1.40 -1.05 -1.26 -4.92 118.70 113.12 1qnn s GLU 4 Ca 0.55 -1.20 -0.28 0.00 -0.15 0.00 0.00 54.97 53.89 1qnn s GLU 4 Cb -0.32 -2.40 0.01 0.00 -0.44 0.00 0.00 34.13 30.98 1qnn s GLU 4 CO 0.41 0.39 1.00 -1.17 0.95 0.00 0.00 175.26 176.84 1qnn s LEU 5 N -3.72 4.06 0.61 1.83 2.96 -1.26 -4.99 118.68 118.17 1qnn s LEU 5 Ca 0.32 1.22 -0.20 0.00 -0.22 0.00 0.00 54.13 55.25 1qnn s LEU 5 Cb -0.07 -3.46 -0.03 0.00 0.50 0.00 0.00 46.19 43.13 1qnn s LEU 5 CO 0.23 -0.69 1.31 2.30 -1.32 0.00 0.00 176.35 178.17 1qnn n ILE 6 N 5.44 4.47 -2.97 6.68 -6.64 -1.26 -4.98 119.36 120.11 1qnn n ILE 6 Ca 0.11 -0.50 -0.39 0.00 -1.77 0.00 0.00 62.75 60.20 1qnn n ILE 6 Cb 0.47 -1.55 -0.06 0.00 -1.44 0.00 0.00 39.64 37.05 1qnn n ILE 6 CO 0.00 0.00 0.00 -0.44 -1.77 0.00 0.00 176.55 174.34 1qnn s SER 7 N -1.18 7.35 -0.07 7.28 0.01 -1.26 -5.03 113.70 120.80 1qnn s SER 7 Ca 0.78 1.65 -0.29 0.00 1.31 0.00 0.00 55.95 59.40 1qnn s SER 7 Cb -0.40 -2.50 -0.02 0.00 0.21 0.00 0.00 66.02 63.31 1qnn s SER 7 CO 0.44 0.15 0.96 -0.76 0.41 0.00 0.00 173.24 174.44 1qnn s LEU 8 N -1.38 4.29 0.00 2.44 1.43 -1.26 -4.93 118.68 119.28 1qnn s LEU 8 Ca 0.39 1.53 0.00 0.00 -1.03 0.00 0.00 54.13 55.01 1qnn s LEU 8 Cb -0.22 -3.50 0.00 0.00 0.03 0.00 0.00 46.19 42.50 1qnn s LEU 8 CO 0.26 -0.35 0.65 -0.81 0.23 0.00 0.00 176.35 176.32 1qnn n PRO 9 N 4.52 0.93 -3.62 1.29 -0.04 -1.26 -4.80 135.00 132.01 1qnn n PRO 9 Ca 0.07 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.45 1qnn n PRO 9 Cb 0.50 -1.29 -0.02 0.00 -0.04 0.00 0.00 33.50 32.65 1qnn n PRO 9 CO 0.00 0.00 0.00 1.52 -0.04 0.00 0.00 175.50 176.98 1qnn s TYR 10 N -0.57 -0.30 0.90 0.54 -0.85 -1.26 -5.06 117.35 110.74 1qnn s TYR 10 Ca 0.00 0.04 -0.10 0.00 -0.52 0.00 0.00 57.07 56.48 1qnn s TYR 10 Cb 0.00 0.60 0.14 0.00 0.38 0.00 0.00 41.96 43.08 1qnn s TYR 10 CO 0.00 -0.83 1.15 0.00 -1.52 0.00 0.00 175.55 174.36 1qnn s ALA 11 N -3.46 1.54 -0.12 9.51 0.00 -1.26 -4.88 121.76 123.08 1qnn s ALA 11 Ca 0.07 0.62 0.30 0.00 0.00 0.00 0.00 51.96 52.95 1qnn s ALA 11 Cb -0.02 -3.45 1.26 0.00 0.00 0.00 0.00 23.12 20.91 1qnn s ALA 11 CO -0.04 -2.68 1.88 -0.39 0.00 0.00 0.00 175.76 174.53 1qnn h VAL 12 N -1.74 0.00 -0.34 0.00 -1.51 -1.97 -2.75 116.25 107.95 1qnn h VAL 12 Ca -0.43 -0.33 0.00 0.00 -1.23 0.00 0.00 66.70 64.70 1qnn h VAL 12 Cb 1.27 1.19 0.00 0.00 -2.13 0.00 0.00 31.29 31.62 1qnn h VAL 12 CO 0.42 0.00 0.00 -0.90 -1.23 0.00 0.00 177.57 175.86 1qnn n ASP 13 N -2.68 2.90 0.22 4.19 5.75 -1.26 -4.05 116.55 121.61 1qnn n ASP 13 Ca 0.01 -2.00 0.07 0.00 -0.01 0.00 0.00 54.79 52.86 1qnn n ASP 13 Cb 0.24 -0.23 0.50 0.00 -1.03 0.00 0.00 41.12 40.61 1qnn n ASP 13 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1qnn h ALA 14 N 1.98 1.38 -0.02 2.12 0.00 -1.83 -3.09 119.26 119.80 1qnn h ALA 14 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1qnn h ALA 14 Cb 0.73 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1qnn h ALA 14 CO 0.00 0.31 -0.09 1.28 0.00 0.00 0.00 179.25 180.75 1qnn n LEU 15 N -3.94 2.04 -4.75 0.00 4.77 -1.26 -4.62 117.00 109.24 1qnn n LEU 15 Ca -0.02 -0.68 -0.38 0.00 -0.03 0.00 0.00 56.01 54.90 1qnn n LEU 15 Cb 0.33 -0.02 0.03 0.00 -2.33 0.00 0.00 43.42 41.43 1qnn n LEU 15 CO 0.35 0.35 0.97 0.00 -1.33 0.00 0.00 177.39 177.73 1qnn s ALA 16 N -2.12 2.89 -1.97 -1.18 0.00 -1.09 -2.14 121.76 116.15 1qnn s ALA 16 Ca 0.30 1.29 0.27 0.00 0.00 0.00 0.00 51.96 53.81 1qnn s ALA 16 Cb 0.20 -3.54 0.80 0.00 0.00 0.00 0.00 23.12 20.58 1qnn s ALA 16 CO 0.37 -1.24 1.59 -0.35 0.00 0.00 0.00 175.76 176.13 1qnn n PRO 17 N -0.85 1.08 -0.33 0.00 -0.04 -1.26 -4.85 135.00 128.74 1qnn n PRO 17 Ca 0.09 -0.65 -0.03 0.00 -0.04 0.00 0.00 63.50 62.87 1qnn n PRO 17 Cb 0.45 -1.49 0.10 0.00 -0.04 0.00 0.00 33.50 32.52 1qnn n PRO 17 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1qnn h VAL 18 N 1.58 1.26 -2.87 0.52 2.07 -1.80 -3.35 116.25 113.66 1qnn h VAL 18 Ca 0.00 -0.62 -0.56 0.00 0.82 0.00 0.00 66.70 66.34 1qnn h VAL 18 Cb 0.52 0.03 -0.40 0.00 -1.52 0.00 0.00 31.29 29.92 1qnn h VAL 18 CO 0.00 0.29 -0.78 -0.63 0.02 0.00 0.00 177.57 176.47 1qnn s ILE 19 N -5.85 0.31 1.03 4.57 1.01 -0.94 -5.00 121.20 116.33 1qnn s ILE 19 Ca -0.13 -1.19 -0.13 0.00 0.00 0.00 0.00 60.65 59.21 1qnn s ILE 19 Cb 0.17 -1.25 0.14 0.00 0.01 0.00 0.00 42.46 41.53 1qnn s ILE 19 CO 0.83 -0.76 0.69 -1.54 0.00 0.00 0.00 174.94 174.15 1qnn n SER 20 N 4.86 -1.36 -0.27 3.58 3.41 -1.26 -2.67 113.62 119.90 1qnn n SER 20 Ca -0.01 0.15 -0.02 0.00 -0.26 0.00 0.00 58.87 58.73 1qnn n SER 20 Cb 0.41 -1.25 0.16 0.00 -0.26 0.00 0.00 64.21 63.26 1qnn n SER 20 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1qnn h LYS 21 N -2.03 1.12 -0.38 4.33 3.64 -1.89 -1.59 116.57 119.77 1qnn h LYS 21 Ca -0.50 -0.11 -0.10 0.00 -1.27 0.00 0.00 60.65 58.67 1qnn h LYS 21 Cb 1.31 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.89 1qnn h LYS 21 CO 0.40 0.81 -0.17 0.93 -2.27 0.00 0.00 179.45 179.16 1qnn h GLU 22 N 1.13 0.78 -0.82 1.90 3.07 -1.91 -1.41 114.58 117.33 1qnn h GLU 22 Ca 0.29 -0.33 -0.03 0.00 -0.50 0.00 0.00 59.36 58.79 1qnn h GLU 22 Cb -0.01 -0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 27.84 1qnn h GLU 22 CO -0.05 0.95 0.41 1.15 -1.40 0.00 0.00 179.01 180.07 1qnn h THR 23 N 0.58 1.25 -0.11 1.13 2.02 -1.82 0.35 112.91 116.31 1qnn h THR 23 Ca 0.09 -0.69 -0.01 0.00 0.77 0.00 0.00 66.41 66.57 1qnn h THR 23 Cb 0.71 0.19 -0.00 0.00 -1.74 0.00 0.00 68.15 67.30 1qnn h THR 23 CO 0.05 0.30 0.04 0.58 0.37 0.00 0.00 175.52 176.86 1qnn h VAL 24 N 1.16 1.15 -0.95 3.16 2.07 -1.14 0.73 116.25 122.43 1qnn h VAL 24 Ca 0.28 -0.45 0.08 0.00 0.82 0.00 0.00 66.70 67.43 1qnn h VAL 24 Cb 0.10 1.24 -0.07 0.00 -1.52 0.00 0.00 31.29 31.04 1qnn h VAL 24 CO -0.04 0.14 0.59 -0.33 0.02 0.00 0.00 177.57 177.95 1qnn h GLU 25 N 0.02 1.01 0.08 1.57 5.08 -0.77 0.33 114.58 121.90 1qnn h GLU 25 Ca 0.04 -0.06 -0.12 0.00 -1.00 0.00 0.00 59.36 58.21 1qnn h GLU 25 Cb 0.17 -0.23 0.01 0.00 0.50 0.00 0.00 28.75 29.20 1qnn h GLU 25 CO -0.00 0.67 -0.57 0.74 -1.00 0.00 0.00 179.01 178.84 1qnn h PHE 26 N 1.04 0.30 -0.13 4.33 0.04 -0.72 -1.82 116.94 119.98 1qnn h PHE 26 Ca 0.43 -0.22 -0.01 0.00 2.80 0.00 0.00 57.97 60.97 1qnn h PHE 26 Cb 0.26 -0.01 -0.01 0.00 2.20 0.00 0.00 35.95 38.40 1qnn h PHE 26 CO -0.02 1.22 0.03 1.25 -0.60 0.00 0.00 178.31 180.20 1qnn h HIS 27 N -0.64 0.21 0.00 -0.55 2.76 0.58 -0.29 115.15 117.23 1qnn h HIS 27 Ca -0.11 -0.03 -0.07 0.00 -2.20 0.00 0.00 60.37 57.96 1qnn h HIS 27 Cb 1.39 -0.06 -0.01 0.00 1.55 0.00 0.00 27.41 30.28 1qnn h HIS 27 CO 0.22 0.36 -0.46 1.25 -1.30 0.00 0.00 177.93 177.99 1qnn h HIS 28 N 0.01 0.00 0.00 5.26 -0.00 -0.49 -1.94 115.15 117.99 1qnn h HIS 28 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.41 1qnn h HIS 28 Cb 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.66 1qnn h HIS 28 CO 0.01 0.86 0.00 0.78 -0.00 0.00 0.00 177.93 179.58 1qnn h GLY 29 N -1.00 0.00 0.00 5.26 0.00 -1.23 -2.94 103.07 103.16 1qnn h GLY 29 Ca -0.11 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.21 1qnn h GLY 29 CO -0.07 0.00 -0.24 0.28 0.00 0.00 0.00 176.54 176.51 1qnn n LYS 30 N -3.01 0.06 0.37 4.80 4.76 -0.28 -4.50 118.16 120.36 1qnn n LYS 30 Ca 0.00 0.03 -0.17 0.00 -2.87 0.00 0.00 58.31 55.30 1qnn n LYS 30 Cb 0.28 -0.61 -0.09 0.00 -1.84 0.00 0.00 35.03 32.77 1qnn n LYS 30 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1qnn h HIS 31 N -0.12 -0.86 -0.83 2.13 3.86 -1.16 -1.17 115.15 117.00 1qnn h HIS 31 Ca -0.01 -0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.15 1qnn h HIS 31 Cb 0.23 0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.94 1qnn h HIS 31 CO -0.05 -0.51 0.41 1.25 0.86 0.00 0.00 177.93 179.90 1qnn h LEU 32 N -1.05 1.08 -0.87 2.43 5.85 -1.37 -1.74 115.31 119.65 1qnn h LEU 32 Ca -0.09 -0.13 0.01 0.00 0.84 0.00 0.00 57.88 58.50 1qnn h LEU 32 Cb 0.74 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 41.45 1qnn h LEU 32 CO 0.16 0.91 0.57 0.50 -0.34 0.00 0.00 178.44 180.23 1qnn h LYS 33 N 1.18 1.16 -0.46 1.25 3.64 -1.49 -0.92 116.57 120.93 1qnn h LYS 33 Ca 0.29 -0.08 -0.03 0.00 -1.27 0.00 0.00 60.65 59.56 1qnn h LYS 33 Cb 0.10 -0.26 -0.02 0.00 -0.41 0.00 0.00 32.23 31.64 1qnn h LYS 33 CO -0.04 0.78 0.15 1.15 -2.27 0.00 0.00 179.45 179.22 1qnn h THR 34 N 1.19 1.22 -0.90 1.00 2.02 -0.80 0.25 112.91 116.89 1qnn h THR 34 Ca 0.32 -0.72 -0.01 0.00 0.77 0.00 0.00 66.41 66.77 1qnn h THR 34 Cb -0.12 0.82 -0.04 0.00 -1.74 0.00 0.00 68.15 67.07 1qnn h THR 34 CO -0.07 0.26 0.51 1.88 0.37 0.00 0.00 175.52 178.48 1qnn h TYR 35 N 0.61 1.21 0.16 3.16 0.05 -0.90 0.21 116.97 121.47 1qnn h TYR 35 Ca 0.15 -0.02 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 1qnn h TYR 35 Cb 0.25 -0.39 0.00 0.00 1.01 0.00 0.00 36.73 37.60 1qnn h TYR 35 CO 0.01 0.83 -0.08 0.28 -1.05 0.00 0.00 178.16 178.15 1qnn h VAL 36 N 1.25 0.97 -0.73 -2.88 2.07 -0.99 -1.09 116.25 114.85 1qnn h VAL 36 Ca 0.32 -0.77 0.06 0.00 0.82 0.00 0.00 66.70 67.12 1qnn h VAL 36 Cb -0.01 1.43 -0.06 0.00 -1.52 0.00 0.00 31.29 31.14 1qnn h VAL 36 CO -0.06 0.17 0.43 0.44 0.02 0.00 0.00 177.57 178.58 1qnn h ASP 37 N -0.60 0.66 -0.25 0.57 3.32 -0.79 -0.15 116.42 119.18 1qnn h ASP 37 Ca -0.02 0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1qnn h ASP 37 Cb 0.45 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 1qnn h ASP 37 CO 0.04 0.43 0.12 0.78 -1.72 0.00 0.00 179.24 178.89 1qnn h ASN 38 N 0.80 0.32 -0.36 6.45 4.21 -0.56 -2.25 115.58 124.18 1qnn h ASN 38 Ca 0.32 -0.11 0.02 0.00 1.21 0.00 0.00 56.30 57.74 1qnn h ASN 38 Cb 0.16 -0.08 -0.03 0.00 -1.12 0.00 0.00 38.32 37.25 1qnn h ASN 38 CO -0.17 0.34 0.20 0.25 -1.29 0.00 0.00 177.43 176.76 1qnn h LEU 39 N 0.27 0.31 -1.48 1.61 5.85 -0.63 -0.86 115.31 120.38 1qnn h LEU 39 Ca 0.09 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.82 1qnn h LEU 39 Cb 0.11 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 1qnn h LEU 39 CO -0.01 0.23 0.35 0.78 -0.34 0.00 0.00 178.44 179.45 1qnn h ASN 40 N 0.41 0.60 0.08 1.25 2.35 -0.87 -2.15 115.58 117.25 1qnn h ASN 40 Ca 0.15 -0.01 -0.28 0.00 -0.55 0.00 0.00 56.30 55.61 1qnn h ASN 40 Cb 0.03 -0.15 0.03 0.00 0.05 0.00 0.00 38.32 38.28 1qnn h ASN 40 CO -0.08 0.44 -1.13 0.11 -1.65 0.00 0.00 177.43 175.11 1qnn h LYS 41 N 0.71 0.62 -0.09 0.81 1.57 -0.93 -3.34 116.57 115.92 1qnn h LYS 41 Ca 0.20 -0.78 -0.14 0.00 -1.87 0.00 0.00 60.65 58.05 1qnn h LYS 41 Cb -0.07 0.25 -0.01 0.00 0.08 0.00 0.00 32.23 32.48 1qnn h LYS 41 CO -0.04 1.35 -0.57 -0.07 -0.57 0.00 0.00 179.45 179.54 1qnn h LEU 42 N 0.25 0.31 -0.12 2.94 3.38 -0.95 -3.24 115.31 117.89 1qnn h LEU 42 Ca -0.17 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.64 1qnn h LEU 42 Cb 1.81 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.47 1qnn h LEU 42 CO 0.22 0.82 0.00 2.30 0.09 0.00 0.00 178.44 181.86 1qnn n ILE 43 N -3.90 0.50 -1.71 1.22 -5.35 -0.83 -4.77 119.36 104.52 1qnn n ILE 43 Ca -0.02 -0.05 -0.42 0.00 -0.27 0.00 0.00 62.75 61.98 1qnn n ILE 43 Cb 0.60 -0.70 -0.03 0.00 -1.74 0.00 0.00 39.64 37.77 1qnn n ILE 43 CO 0.00 0.00 0.00 -0.38 -1.76 0.00 0.00 176.55 174.41 1qnn n ILE 44 N -1.94 0.10 -1.04 7.28 5.41 -1.23 -1.67 119.36 126.28 1qnn n ILE 44 Ca 0.05 -0.02 -0.02 0.00 1.00 0.00 0.00 62.75 63.77 1qnn n ILE 44 Cb 0.34 -2.03 -0.01 0.00 -0.71 0.00 0.00 39.64 37.24 1qnn n ILE 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1qnn n GLY 45 N 4.05 0.49 3.80 7.39 0.00 -1.26 -5.01 105.19 114.65 1qnn n GLY 45 Ca 0.17 -0.23 -0.28 0.00 0.00 0.00 0.00 46.02 45.67 1qnn n GLY 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qnn s THR 46 N -1.87 1.66 -0.99 2.61 -4.23 -0.67 -5.00 115.64 107.14 1qnn s THR 46 Ca 0.00 -1.75 0.10 0.00 -1.18 0.00 0.00 61.69 58.87 1qnn s THR 46 Cb 0.00 -2.41 0.08 0.00 1.34 0.00 0.00 72.50 71.52 1qnn s THR 46 CO 0.00 0.00 1.32 -1.84 -0.54 0.00 0.00 174.62 173.56 1qnn n GLU 47 N -1.42 0.00 -0.03 3.99 0.00 -1.26 -2.36 120.64 119.56 1qnn n GLU 47 Ca -0.08 0.33 0.11 0.00 0.00 0.00 0.00 57.16 57.52 1qnn n GLU 47 Cb 0.65 -1.50 0.10 0.00 0.00 0.00 0.00 31.44 30.69 1qnn n GLU 47 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.13 178.32 1qnn n PHE 48 N -1.51 0.07 -0.30 -1.84 3.72 -1.26 -4.53 117.46 111.81 1qnn n PHE 48 Ca 0.02 -0.04 0.11 0.00 -0.05 0.00 0.00 57.45 57.49 1qnn n PHE 48 Cb 0.12 -0.00 0.28 0.00 -0.94 0.00 0.00 39.48 38.94 1qnn n PHE 48 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1qnn h GLU 49 N 4.13 0.47 -0.01 -1.08 4.11 -1.40 -1.82 114.58 118.98 1qnn h GLU 49 Ca 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 59.40 1qnn h GLU 49 Cb 0.89 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1qnn h GLU 49 CO 0.00 0.31 -0.60 0.09 0.07 0.00 0.00 179.01 178.88 1qnn n ASN 50 N -4.98 1.73 -4.75 3.06 3.02 -1.26 -0.23 115.26 111.84 1qnn n ASN 50 Ca 0.20 -1.36 -0.32 0.00 -0.03 0.00 0.00 54.58 53.07 1qnn n ASN 50 Cb 0.58 0.62 0.08 0.00 -0.61 0.00 0.00 39.78 40.45 1qnn n ASN 50 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1qnn s ALA 51 N -2.56 2.23 0.45 5.41 0.00 -0.69 -4.63 121.76 121.97 1qnn s ALA 51 Ca 0.15 0.47 -0.04 0.00 0.00 0.00 0.00 51.96 52.54 1qnn s ALA 51 Cb 0.17 -3.33 -0.04 0.00 0.00 0.00 0.00 23.12 19.92 1qnn s ALA 51 CO 0.63 -1.71 0.73 0.16 0.00 0.00 0.00 175.76 175.57 1qnn s ASP 52 N -2.88 6.29 0.17 0.00 1.47 -1.26 -4.83 116.67 115.63 1qnn s ASP 52 Ca 0.65 0.84 -0.22 0.00 1.18 0.00 0.00 52.55 55.00 1qnn s ASP 52 Cb -0.20 -2.21 0.08 0.00 -0.34 0.00 0.00 42.92 40.25 1qnn s ASP 52 CO 0.50 -0.50 1.59 0.25 0.68 0.00 0.00 175.17 177.68 1qnn h LEU 53 N 0.42 -1.17 -0.77 2.11 5.85 -1.97 -2.00 115.31 117.78 1qnn h LEU 53 Ca -0.47 0.21 0.09 0.00 0.84 0.00 0.00 57.88 58.55 1qnn h LEU 53 Cb 1.21 0.56 -0.07 0.00 0.37 0.00 0.00 40.66 42.72 1qnn h LEU 53 CO 0.62 -0.32 0.42 0.78 -0.34 0.00 0.00 178.44 179.60 1qnn h ASN 54 N -0.22 0.58 -0.71 1.25 4.21 -1.97 -1.28 115.58 117.45 1qnn h ASN 54 Ca 0.20 0.05 -0.00 0.00 1.21 0.00 0.00 56.30 57.75 1qnn h ASN 54 Cb 0.55 -0.06 -0.03 0.00 -1.12 0.00 0.00 38.32 37.66 1qnn h ASN 54 CO -0.61 0.33 0.43 0.74 -1.29 0.00 0.00 177.43 177.03 1qnn h THR 55 N 0.71 1.20 -0.29 2.81 2.02 -1.77 -1.11 112.91 116.49 1qnn h THR 55 Ca 0.37 -0.44 -0.02 0.00 0.77 0.00 0.00 66.41 67.09 1qnn h THR 55 Cb 0.36 0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 66.97 1qnn h THR 55 CO -0.25 0.21 0.12 0.40 0.37 0.00 0.00 175.52 176.36 1qnn h ILE 56 N 0.97 1.17 -0.59 3.11 2.04 -0.88 -1.37 117.51 121.97 1qnn h ILE 56 Ca 0.26 -0.53 0.02 0.00 1.00 0.00 0.00 64.86 65.60 1qnn h ILE 56 Cb -0.04 0.99 -0.03 0.00 -0.74 0.00 0.00 36.82 37.00 1qnn h ILE 56 CO -0.05 0.18 0.37 0.58 0.00 0.00 0.00 178.15 179.24 1qnn h VAL 57 N 0.32 1.11 -0.16 1.67 2.07 -0.99 -0.05 116.25 120.21 1qnn h VAL 57 Ca 0.10 -0.26 -0.10 0.00 0.82 0.00 0.00 66.70 67.26 1qnn h VAL 57 Cb 0.18 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 1qnn h VAL 57 CO -0.01 0.14 -0.33 1.56 0.02 0.00 0.00 177.57 178.95 1qnn h GLN 58 N 0.75 0.32 0.00 1.57 4.20 -0.95 -3.38 115.11 117.63 1qnn h GLN 58 Ca 0.23 -0.13 -0.02 0.00 0.06 0.00 0.00 58.65 58.78 1qnn h GLN 58 Cb -0.03 -0.01 -0.00 0.00 0.30 0.00 0.00 27.48 27.73 1qnn h GLN 58 CO -0.08 0.62 -1.41 1.63 -0.67 0.00 0.00 178.83 178.92 1qnn n LYS 59 N -4.09 0.65 -1.52 1.46 5.02 -0.54 -4.94 118.16 114.21 1qnn n LYS 59 Ca -0.01 -0.06 -0.30 0.00 -2.02 0.00 0.00 58.31 55.92 1qnn n LYS 59 Cb 0.43 -1.20 0.20 0.00 -0.02 0.00 0.00 35.03 34.44 1qnn n LYS 59 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 1qnn s SER 60 N -3.12 2.34 0.32 4.39 1.04 -0.05 -5.08 113.70 113.55 1qnn s SER 60 Ca -0.03 0.55 0.03 0.00 0.48 0.00 0.00 55.95 56.98 1qnn s SER 60 Cb 0.05 -0.78 -0.02 0.00 0.10 0.00 0.00 66.02 65.36 1qnn s SER 60 CO 0.34 -3.24 0.33 -1.61 0.98 0.00 0.00 173.24 170.05 1qnn s GLU 61 N -5.58 1.75 2.34 4.02 2.02 -1.26 -4.71 118.70 117.27 1qnn s GLU 61 Ca 0.71 -1.89 0.00 0.00 0.02 0.00 0.00 54.97 53.81 1qnn s GLU 61 Cb -0.08 0.36 0.00 0.00 0.10 0.00 0.00 34.13 34.51 1qnn s GLU 61 CO 0.54 -0.67 0.00 0.41 0.02 0.00 0.00 175.26 175.56 1qnn n GLY 62 N -0.57 2.57 0.31 -1.39 0.00 -1.26 -1.80 105.19 103.06 1qnn n GLY 62 Ca 0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 46.02 45.96 1qnn n GLY 62 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1qnn h GLY 63 N 0.00 0.87 0.85 -0.02 0.00 -1.99 -0.77 103.07 102.00 1qnn h GLY 63 Ca 0.00 -0.43 -0.02 0.00 0.00 0.00 0.00 47.33 46.88 1qnn h GLY 63 CO 0.00 0.41 0.04 -2.22 0.00 0.00 0.00 176.54 174.77 1qnn h ILE 64 N 0.80 1.20 0.04 2.60 2.04 -1.91 -2.25 117.51 120.04 1qnn h ILE 64 Ca 0.19 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 65.40 1qnn h ILE 64 Cb 0.15 1.29 -0.00 0.00 -0.74 0.00 0.00 36.82 37.51 1qnn h ILE 64 CO -0.02 0.20 -0.03 0.15 0.00 0.00 0.00 178.15 178.45 1qnn h PHE 65 N 0.11 -0.08 -0.57 1.37 3.57 -0.94 0.12 116.94 120.51 1qnn h PHE 65 Ca 0.06 -0.00 0.11 0.00 3.53 0.00 0.00 57.97 61.67 1qnn h PHE 65 Cb 0.27 0.03 -0.09 0.00 2.79 0.00 0.00 35.95 38.95 1qnn h PHE 65 CO 0.01 -0.05 0.05 -0.91 -2.23 0.00 0.00 178.31 175.18 1qnn h ASN 66 N -0.08 -0.14 -0.01 0.41 2.35 -1.06 0.30 115.58 117.36 1qnn h ASN 66 Ca 0.00 0.12 -0.20 0.00 -0.55 0.00 0.00 56.30 55.67 1qnn h ASN 66 Cb 0.07 0.20 0.00 0.00 0.05 0.00 0.00 38.32 38.65 1qnn h ASN 66 CO -0.01 -0.05 -0.73 0.78 -1.65 0.00 0.00 177.43 175.78 1qnn h ASN 67 N 0.17 0.76 -0.31 5.81 2.35 -1.25 -2.27 115.58 120.84 1qnn h ASN 67 Ca 0.30 -0.49 -0.13 0.00 -0.55 0.00 0.00 56.30 55.43 1qnn h ASN 67 Cb 0.45 -0.22 -0.00 0.00 0.05 0.00 0.00 38.32 38.60 1qnn h ASN 67 CO -0.44 1.26 -0.32 0.00 -1.65 0.00 0.00 177.43 176.28 1qnn h ALA 68 N 0.73 0.46 -0.67 -0.83 0.00 -0.49 -0.54 119.26 117.92 1qnn h ALA 68 Ca -0.03 -0.42 -0.07 0.00 0.00 0.00 0.00 54.91 54.38 1qnn h ALA 68 Cb 1.33 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.99 1qnn h ALA 68 CO 0.14 0.50 0.13 0.78 0.00 0.00 0.00 179.25 180.81 1qnn h GLY 69 N 0.53 1.17 1.76 0.00 0.00 -0.46 -0.64 103.07 105.43 1qnn h GLY 69 Ca 0.05 -0.75 -0.14 0.00 0.00 0.00 0.00 47.33 46.50 1qnn h GLY 69 CO 0.08 0.69 -0.55 1.46 0.00 0.00 0.00 176.54 178.23 1qnn h GLN 70 N 1.02 0.25 0.04 4.80 1.08 -1.34 0.22 115.11 121.18 1qnn h GLN 70 Ca 0.21 -0.16 -0.00 0.00 -1.45 0.00 0.00 58.65 57.25 1qnn h GLN 70 Cb 0.40 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1qnn h GLN 70 CO 0.01 0.74 -0.02 1.15 -0.95 0.00 0.00 178.83 179.75 1qnn h THR 71 N 0.20 1.19 -0.37 -0.54 2.02 -0.61 -1.28 112.91 113.51 1qnn h THR 71 Ca 0.00 -0.74 -0.00 0.00 0.77 0.00 0.00 66.41 66.44 1qnn h THR 71 Cb 1.03 1.67 -0.02 0.00 -1.74 0.00 0.00 68.15 69.09 1qnn h THR 71 CO 0.09 0.19 0.23 0.25 0.37 0.00 0.00 175.52 176.64 1qnn h LEU 72 N -0.38 0.44 -0.38 2.58 5.85 -1.07 -0.73 115.31 121.63 1qnn h LEU 72 Ca -0.01 -0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.74 1qnn h LEU 72 Cb 0.35 -0.11 -0.06 0.00 0.37 0.00 0.00 40.66 41.21 1qnn h LEU 72 CO 0.01 0.36 0.01 0.78 -0.34 0.00 0.00 178.44 179.26 1qnn h ASN 73 N 0.49 -0.13 0.47 1.25 2.35 -0.92 -2.48 115.58 116.61 1qnn h ASN 73 Ca 0.13 0.08 -0.13 0.00 -0.55 0.00 0.00 56.30 55.83 1qnn h ASN 73 Cb -0.01 0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.49 1qnn h ASN 73 CO -0.03 -0.03 -0.59 0.45 -1.65 0.00 0.00 177.43 175.58 1qnn h HIS 74 N 0.12 0.16 -0.45 1.19 3.86 -0.96 -1.61 115.15 117.46 1qnn h HIS 74 Ca 0.18 -0.06 -0.03 0.00 -1.16 0.00 0.00 60.37 59.30 1qnn h HIS 74 Cb 0.25 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.67 1qnn h HIS 74 CO -0.25 0.69 0.15 -0.91 0.86 0.00 0.00 177.93 178.47 1qnn h ASN 75 N 0.09 0.64 -0.35 2.45 2.35 -0.79 -0.78 115.58 119.20 1qnn h ASN 75 Ca -0.01 -0.20 -0.16 0.00 -0.55 0.00 0.00 56.30 55.39 1qnn h ASN 75 Cb 1.07 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 39.26 1qnn h ASN 75 CO 0.08 0.67 -0.40 -0.07 -1.65 0.00 0.00 177.43 176.06 1qnn h LEU 76 N 0.58 0.97 0.35 1.61 3.38 -1.41 -2.99 115.31 117.80 1qnn h LEU 76 Ca 0.15 -0.45 -0.00 0.00 0.09 0.00 0.00 57.88 57.66 1qnn h LEU 76 Cb 0.25 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 1qnn h LEU 76 CO -0.01 1.24 -0.36 0.22 0.09 0.00 0.00 178.44 179.63 1qnn h TYR 77 N 0.74 -0.97 0.00 1.13 3.20 -1.00 -2.67 116.97 117.39 1qnn h TYR 77 Ca 0.06 0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.86 1qnn h TYR 77 Cb 0.99 0.38 -0.01 0.00 1.54 0.00 0.00 36.73 39.63 1qnn h TYR 77 CO 0.06 -0.50 -0.36 0.74 -1.64 0.00 0.00 178.16 176.46 1qnn h PHE 78 N -0.74 0.00 0.00 -3.82 -1.00 -1.22 -3.11 116.94 107.05 1qnn h PHE 78 Ca -0.02 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.76 1qnn h PHE 78 Cb 0.67 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.23 1qnn h PHE 78 CO -0.21 0.36 -0.19 0.25 -1.61 0.00 0.00 178.31 176.91 1qnn n THR 79 N -4.08 0.42 1.58 -1.55 -2.24 -1.13 -3.64 114.28 103.63 1qnn n THR 79 Ca -0.02 -0.23 0.14 0.00 -2.27 0.00 0.00 64.05 61.68 1qnn n THR 79 Cb 0.40 -0.41 0.64 0.00 -2.10 0.00 0.00 70.33 68.87 1qnn n THR 79 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1qnn n GLN 80 N -2.08 1.15 -4.14 -0.78 10.64 -1.02 -4.87 117.38 116.29 1qnn n GLN 80 Ca 0.05 -0.47 -0.32 0.00 -1.83 0.00 0.00 57.00 54.43 1qnn n GLN 80 Cb 0.42 -1.49 -0.07 0.00 -0.86 0.00 0.00 30.24 28.23 1qnn n GLN 80 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1qnn s PHE 81 N -2.18 3.17 -0.23 2.61 0.08 -1.24 -0.88 117.98 119.32 1qnn s PHE 81 Ca 0.37 0.11 -0.17 0.00 0.12 0.00 0.00 56.93 57.36 1qnn s PHE 81 Cb 0.21 -1.67 0.06 0.00 -0.57 0.00 0.00 43.02 41.06 1qnn s PHE 81 CO 0.40 0.51 0.58 1.03 -0.10 0.00 0.00 175.22 177.64 1qnn s ARG 82 N -1.94 0.64 0.45 0.44 1.81 -0.47 -4.82 118.95 115.05 1qnn s ARG 82 Ca 0.24 0.94 -0.23 0.00 -1.72 0.00 0.00 55.73 54.96 1qnn s ARG 82 Cb -0.12 0.20 -0.08 0.00 -0.45 0.00 0.00 34.95 34.51 1qnn s ARG 82 CO 0.16 -0.12 1.12 -1.25 -0.68 0.00 0.00 175.30 174.53 1qnn s PRO 83 N 0.94 3.84 -0.01 3.54 0.04 -1.26 -3.31 135.00 138.78 1qnn s PRO 83 Ca -0.05 1.65 0.00 0.00 0.04 0.00 0.00 61.00 62.64 1qnn s PRO 83 Cb -0.05 -2.38 0.00 0.00 0.04 0.00 0.00 34.50 32.10 1qnn s PRO 83 CO -0.08 -0.45 0.00 0.41 0.04 0.00 0.00 177.00 176.92 1qnn n GLY 84 N 0.33 0.41 0.00 0.56 0.00 -1.26 -5.00 105.19 100.23 1qnn n GLY 84 Ca 0.07 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.24 1qnn n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1qnn n LYS 85 N -2.99 0.00 0.00 1.61 4.76 -1.21 -5.07 118.16 115.25 1qnn n LYS 85 Ca -0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1qnn n LYS 85 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 1qnn n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1qnn n GLY 86 N 5.00 -0.03 7.00 0.72 0.00 0.12 -4.83 105.19 113.18 1qnn n GLY 86 Ca 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 46.02 44.82 1qnn n GLY 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qnn n GLY 87 N 0.00 -1.29 3.75 -0.02 0.00 -1.26 -4.62 105.19 101.75 1qnn n GLY 87 Ca 0.00 -1.27 -0.24 0.00 0.00 0.00 0.00 46.02 44.51 1qnn n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qnn s ALA 88 N -1.10 3.41 0.54 4.61 0.00 -1.26 -5.00 121.76 122.96 1qnn s ALA 88 Ca 0.00 -1.43 -0.17 0.00 0.00 0.00 0.00 51.96 50.36 1qnn s ALA 88 Cb 0.00 -1.13 -0.06 0.00 0.00 0.00 0.00 23.12 21.93 1qnn s ALA 88 CO 0.00 0.35 1.03 -1.25 0.00 0.00 0.00 175.76 175.88 1qnn s PRO 89 N -3.49 3.64 0.40 0.00 0.04 -1.26 -4.95 135.00 129.37 1qnn s PRO 89 Ca 0.31 1.17 0.04 0.00 0.04 0.00 0.00 61.00 62.57 1qnn s PRO 89 Cb -0.08 -2.08 -0.02 0.00 0.04 0.00 0.00 34.50 32.35 1qnn s PRO 89 CO 0.22 -0.54 0.16 0.21 0.04 0.00 0.00 177.00 177.08 1qnn s LYS 90 N -3.83 1.91 2.05 4.56 2.47 -1.26 -4.36 119.74 121.28 1qnn s LYS 90 Ca 0.63 -2.16 0.00 0.00 -1.56 0.00 0.00 55.97 52.88 1qnn s LYS 90 Cb -0.14 -0.45 0.00 0.00 -1.46 0.00 0.00 37.83 35.78 1qnn s LYS 90 CO 0.30 -0.52 0.00 0.41 0.16 0.00 0.00 175.35 175.71 1qnn n GLY 91 N -0.87 -1.30 0.34 5.54 0.00 -1.26 -2.36 105.19 105.28 1qnn n GLY 91 Ca -0.04 -1.27 0.10 0.00 0.00 0.00 0.00 46.02 44.81 1qnn n GLY 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1qnn h LYS 92 N 0.00 0.47 0.04 1.61 1.79 -1.99 -1.33 116.57 117.16 1qnn h LYS 92 Ca 0.00 -0.03 -0.00 0.00 -2.18 0.00 0.00 60.65 58.44 1qnn h LYS 92 Cb 0.00 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 30.54 1qnn h LYS 92 CO 0.00 0.31 -0.02 1.25 -1.08 0.00 0.00 179.45 179.91 1qnn h LEU 93 N 0.49 -0.04 -2.13 2.94 5.85 -1.91 -1.61 115.31 118.89 1qnn h LEU 93 Ca 0.26 -0.64 0.07 0.00 0.84 0.00 0.00 57.88 58.41 1qnn h LEU 93 Cb 0.40 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 1qnn h LEU 93 CO -0.08 0.69 0.29 1.23 -0.34 0.00 0.00 178.44 180.23 1qnn h GLY 94 N -0.84 0.00 0.00 3.75 0.00 -1.20 -1.12 103.07 103.66 1qnn h GLY 94 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 1qnn h GLY 94 CO 0.01 0.00 -0.03 -2.09 0.00 0.00 0.00 176.54 174.43 1qnn h GLU 95 N 0.00 0.00 -0.87 4.80 4.81 -1.23 -3.14 114.58 118.95 1qnn h GLU 95 Ca 0.12 0.00 0.11 0.00 -0.13 0.00 0.00 59.36 59.46 1qnn h GLU 95 Cb 0.70 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 30.02 1qnn h GLU 95 CO -0.00 0.92 0.56 0.00 -0.73 0.00 0.00 179.01 179.76 1qnn h ALA 96 N -0.09 1.71 0.44 2.92 0.00 -0.31 -1.64 119.26 122.28 1qnn h ALA 96 Ca -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1qnn h ALA 96 Cb 0.93 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1qnn h ALA 96 CO -0.00 0.09 -0.21 0.82 0.00 0.00 0.00 179.25 179.95 1qnn h ILE 97 N 0.80 0.00 -0.99 0.00 2.04 -1.36 -2.15 117.51 115.85 1qnn h ILE 97 Ca 0.42 -0.13 0.34 0.00 1.00 0.00 0.00 64.86 66.49 1qnn h ILE 97 Cb 0.50 0.00 -0.16 0.00 -0.74 0.00 0.00 36.82 36.42 1qnn h ILE 97 CO -0.18 0.00 0.52 0.44 0.00 0.00 0.00 178.15 178.93 1qnn h ASP 98 N -0.72 0.39 0.00 1.72 3.45 -1.46 -0.93 116.42 118.87 1qnn h ASP 98 Ca -0.06 0.21 0.00 0.00 0.43 0.00 0.00 57.03 57.61 1qnn h ASP 98 Cb 0.45 0.20 0.00 0.00 -0.56 0.00 0.00 39.33 39.42 1qnn h ASP 98 CO 0.10 -0.23 0.00 0.29 -1.57 0.00 0.00 179.24 177.83 1qnn n LYS 99 N -5.14 0.00 0.00 3.56 5.02 -0.63 -0.94 118.16 120.03 1qnn n LYS 99 Ca 0.33 0.26 0.00 0.00 -2.02 0.00 0.00 58.31 56.88 1qnn n LYS 99 Cb 1.05 -1.16 0.00 0.00 -0.02 0.00 0.00 35.03 34.90 1qnn n LYS 99 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1qnn n GLN 100 N -1.29 0.99 0.00 1.97 10.64 -0.82 -3.38 117.38 125.49 1qnn n GLN 100 Ca 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1qnn n GLN 100 Cb 0.00 -1.44 0.00 0.00 -0.86 0.00 0.00 30.24 27.94 1qnn n GLN 100 CO 0.00 0.00 0.00 1.19 -1.83 0.00 0.00 177.06 176.42 1qnn n PHE 101 N -0.05 0.00 0.00 2.61 3.01 -0.37 -5.04 117.46 117.62 1qnn n PHE 101 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 1qnn n PHE 101 Cb 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.69 1qnn n PHE 101 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1qnn n GLY 102 N 0.25 3.05 3.76 1.37 0.00 -0.12 -4.57 105.19 108.94 1qnn n GLY 102 Ca 0.00 -0.82 -0.03 0.00 0.00 0.00 0.00 46.02 45.18 1qnn n GLY 102 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qnn s SER 103 N 0.00 -0.13 0.18 1.61 1.04 -1.22 -4.73 113.70 110.44 1qnn s SER 103 Ca 0.00 -0.42 -0.10 0.00 0.48 0.00 0.00 55.95 55.91 1qnn s SER 103 Cb 0.00 0.46 0.06 0.00 0.10 0.00 0.00 66.02 66.64 1qnn s SER 103 CO 0.00 -0.86 1.64 0.15 0.98 0.00 0.00 173.24 175.16 1qnn h PHE 104 N 2.00 1.15 -0.50 5.02 3.57 -1.91 -2.05 116.94 124.22 1qnn h PHE 104 Ca -0.25 -0.19 -0.04 0.00 3.53 0.00 0.00 57.97 61.01 1qnn h PHE 104 Cb 1.23 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 39.64 1qnn h PHE 104 CO 0.52 1.01 0.15 0.93 -2.23 0.00 0.00 178.31 178.70 1qnn h GLU 105 N 0.96 0.75 -0.00 1.11 4.39 -1.97 0.57 114.58 120.39 1qnn h GLU 105 Ca 0.17 -0.13 -0.15 0.00 0.34 0.00 0.00 59.36 59.60 1qnn h GLU 105 Cb 0.54 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.05 1qnn h GLU 105 CO 0.03 0.65 -0.70 0.87 -1.16 0.00 0.00 179.01 178.70 1qnn h LYS 106 N 0.73 0.01 -0.20 2.33 1.57 -1.82 -2.42 116.57 116.77 1qnn h LYS 106 Ca 0.17 -0.01 -0.19 0.00 -1.87 0.00 0.00 60.65 58.75 1qnn h LYS 106 Cb 0.22 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.54 1qnn h LYS 106 CO -0.01 0.70 -0.61 0.35 -0.57 0.00 0.00 179.45 179.31 1qnn h PHE 107 N 0.01 1.01 0.13 -1.35 3.57 -0.70 -2.83 116.94 116.78 1qnn h PHE 107 Ca -0.01 -0.40 0.01 0.00 3.53 0.00 0.00 57.97 61.10 1qnn h PHE 107 Cb 1.24 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.78 1qnn h PHE 107 CO 0.00 1.22 -0.22 0.87 -2.23 0.00 0.00 178.31 177.95 1qnn h LYS 108 N 0.51 -0.41 -0.89 1.11 1.57 -0.75 0.11 116.57 117.82 1qnn h LYS 108 Ca -0.02 0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.83 1qnn h LYS 108 Cb 1.23 0.09 -0.05 0.00 0.08 0.00 0.00 32.23 33.58 1qnn h LYS 108 CO 0.13 -0.27 0.58 1.05 -0.57 0.00 0.00 179.45 180.37 1qnn h GLU 109 N -0.42 1.05 -0.53 3.15 4.11 -1.49 0.26 114.58 120.71 1qnn h GLU 109 Ca 0.02 -0.06 -0.09 0.00 0.07 0.00 0.00 59.36 59.30 1qnn h GLU 109 Cb 0.44 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 1qnn h GLU 109 CO -0.12 0.69 -0.01 0.93 0.07 0.00 0.00 179.01 180.58 1qnn h GLU 110 N 1.08 0.94 -0.24 1.06 5.08 -1.15 -0.78 114.58 120.56 1qnn h GLU 110 Ca 0.36 -0.30 -0.06 0.00 -1.00 0.00 0.00 59.36 58.36 1qnn h GLU 110 Cb 0.08 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 1qnn h GLU 110 CO -0.12 0.96 -0.07 0.35 -1.00 0.00 0.00 179.01 179.13 1qnn h PHE 111 N 0.82 0.54 -0.71 4.33 3.04 0.09 -2.00 116.94 123.05 1qnn h PHE 111 Ca 0.15 -0.12 0.04 0.00 3.98 0.00 0.00 57.97 62.02 1qnn h PHE 111 Cb 0.54 -0.13 -0.05 0.00 2.56 0.00 0.00 35.95 38.87 1qnn h PHE 111 CO 0.04 0.71 0.44 -0.91 -2.02 0.00 0.00 178.31 176.57 1qnn h ASN 112 N 0.22 0.71 -0.65 0.41 2.35 -0.42 -1.25 115.58 116.94 1qnn h ASN 112 Ca 0.06 0.01 -0.05 0.00 -0.55 0.00 0.00 56.30 55.76 1qnn h ASN 112 Cb 0.55 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 38.74 1qnn h ASN 112 CO 0.03 0.48 0.21 0.74 -1.65 0.00 0.00 177.43 177.24 1qnn h THR 113 N 0.85 1.25 -0.31 2.81 2.02 -1.05 -0.53 112.91 117.95 1qnn h THR 113 Ca 0.29 -0.85 0.01 0.00 0.77 0.00 0.00 66.41 66.64 1qnn h THR 113 Cb 0.06 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 67.01 1qnn h THR 113 CO -0.12 0.33 0.19 0.00 0.37 0.00 0.00 175.52 176.28 1qnn h ALA 114 N 1.08 0.39 -0.42 6.16 0.00 -0.68 -1.41 119.26 124.37 1qnn h ALA 114 Ca 0.21 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 55.00 1qnn h ALA 114 Cb 0.29 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1qnn h ALA 114 CO -0.01 -0.18 -0.18 0.78 0.00 0.00 0.00 179.25 179.67 1qnn h GLY 115 N 0.38 0.89 1.97 0.00 0.00 -0.94 -2.68 103.07 102.69 1qnn h GLY 115 Ca 0.12 -0.73 -0.14 0.00 0.00 0.00 0.00 47.33 46.57 1qnn h GLY 115 CO -0.05 0.67 -0.67 0.00 0.00 0.00 0.00 176.54 176.49 1qnn h THR 116 N 0.72 1.48 -0.01 4.70 1.03 -0.90 -3.22 112.91 116.70 1qnn h THR 116 Ca 0.11 -2.29 0.00 0.00 -0.01 0.00 0.00 66.41 64.22 1qnn h THR 116 Cb 0.70 2.23 0.00 0.00 -1.07 0.00 0.00 68.15 70.01 1qnn h THR 116 CO 0.05 0.66 -0.26 0.35 -0.01 0.00 0.00 175.52 176.30 1qnn n THR 117 N -3.75 0.00 -2.21 0.00 -2.24 -0.55 -4.84 114.28 100.69 1qnn n THR 117 Ca -0.01 -0.15 -0.43 0.00 -2.27 0.00 0.00 64.05 61.19 1qnn n THR 117 Cb 0.66 0.48 -0.02 0.00 -2.10 0.00 0.00 70.33 69.35 1qnn n THR 117 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 1qnn s LEU 118 N -2.47 4.07 -0.09 3.22 2.96 -1.02 -4.96 118.68 120.39 1qnn s LEU 118 Ca 0.24 1.73 -0.25 0.00 -0.22 0.00 0.00 54.13 55.63 1qnn s LEU 118 Cb 0.19 -3.53 -0.03 0.00 0.50 0.00 0.00 46.19 43.32 1qnn s LEU 118 CO 0.52 -1.02 0.81 0.12 -1.32 0.00 0.00 176.35 175.45 1qnn s PHE 119 N 4.35 3.53 0.00 5.38 5.36 -1.26 -4.84 117.98 130.49 1qnn s PHE 119 Ca 0.65 1.34 0.00 0.00 -0.96 0.00 0.00 56.93 57.96 1qnn s PHE 119 Cb -0.25 -2.95 0.00 0.00 -0.34 0.00 0.00 43.02 39.48 1qnn s PHE 119 CO 0.24 -0.07 0.00 0.41 -1.46 0.00 0.00 175.22 174.35 1qnn n GLY 120 N 3.21 0.26 3.91 13.12 0.00 -1.26 -4.92 105.19 119.51 1qnn n GLY 120 Ca 0.03 -1.46 -0.32 0.00 0.00 0.00 0.00 46.02 44.27 1qnn n GLY 120 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1qnn s SER 121 N -4.00 6.43 0.00 1.61 0.01 -1.26 -4.79 113.70 111.70 1qnn s SER 121 Ca 0.00 0.44 0.00 0.00 1.31 0.00 0.00 55.95 57.70 1qnn s SER 121 Cb 0.00 -2.03 0.00 0.00 0.21 0.00 0.00 66.02 64.20 1qnn s SER 121 CO 0.00 0.13 0.00 0.61 0.41 0.00 0.00 173.24 174.39 1qnn n GLY 122 N 0.30 -1.10 3.05 3.44 0.00 -1.26 -0.55 105.19 109.06 1qnn n GLY 122 Ca -0.05 -1.04 -0.13 0.00 0.00 0.00 0.00 46.02 44.80 1qnn n GLY 122 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1qnn s TRP 123 N -3.00 0.63 -0.19 1.61 0.52 0.15 -1.25 118.94 117.41 1qnn s TRP 123 Ca 0.00 -0.46 -0.02 0.00 0.02 0.00 0.00 56.10 55.64 1qnn s TRP 123 Cb 0.00 -0.38 -0.00 0.00 -1.15 0.00 0.00 33.47 31.94 1qnn s TRP 123 CO 0.00 -0.08 -0.10 0.54 0.02 0.00 0.00 176.95 177.32 1qnn s VAL 124 N -1.26 2.97 0.00 4.03 0.11 -0.86 -0.25 120.40 125.14 1qnn s VAL 124 Ca -0.09 -0.65 0.08 0.00 -2.93 0.00 0.00 61.98 58.39 1qnn s VAL 124 Cb -0.09 -2.30 -0.02 0.00 -1.53 0.00 0.00 36.38 32.43 1qnn s VAL 124 CO 0.00 0.48 -0.25 0.26 -3.33 0.00 0.00 175.10 172.26 1qnn s TRP 125 N 1.15 2.23 -0.35 1.54 0.52 0.97 -1.44 118.94 123.56 1qnn s TRP 125 Ca 0.01 -0.42 -0.14 0.00 0.02 0.00 0.00 56.10 55.57 1qnn s TRP 125 Cb -0.14 -1.40 -0.01 0.00 -1.15 0.00 0.00 33.47 30.77 1qnn s TRP 125 CO -0.03 0.01 0.30 -1.17 0.02 0.00 0.00 176.95 176.08 1qnn s LEU 126 N -0.80 4.57 0.23 2.99 2.96 -0.00 0.43 118.68 129.06 1qnn s LEU 126 Ca 0.10 -0.42 0.12 0.00 -0.22 0.00 0.00 54.13 53.71 1qnn s LEU 126 Cb -0.10 -2.23 -0.05 0.00 0.50 0.00 0.00 46.19 44.32 1qnn s LEU 126 CO 0.00 -0.31 -0.21 0.00 -1.32 0.00 0.00 176.35 174.51 1qnn s ALA 127 N 1.85 2.67 0.00 5.97 0.00 0.14 -0.50 121.76 131.89 1qnn s ALA 127 Ca 0.08 -1.74 0.06 0.00 0.00 0.00 0.00 51.96 50.36 1qnn s ALA 127 Cb -0.17 -0.33 -0.02 0.00 0.00 0.00 0.00 23.12 22.60 1qnn s ALA 127 CO 0.11 0.36 -0.18 0.45 0.00 0.00 0.00 175.76 176.50 1qnn s SER 128 N -3.09 2.13 0.27 0.00 0.15 -0.30 -0.82 113.70 112.05 1qnn s SER 128 Ca 0.25 -0.38 0.00 0.00 0.70 0.00 0.00 55.95 56.52 1qnn s SER 128 Cb -0.07 -0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.03 1qnn s SER 128 CO 0.13 0.19 0.00 -0.90 1.20 0.00 0.00 173.24 173.85 1qnn n ASP 129 N 2.39 0.00 -0.23 5.45 5.68 -0.27 -0.58 116.55 128.98 1qnn n ASP 129 Ca -0.16 -0.74 0.01 0.00 -0.50 0.00 0.00 54.79 53.40 1qnn n ASP 129 Cb 0.54 0.00 0.24 0.00 -1.14 0.00 0.00 41.12 40.76 1qnn n ASP 129 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1qnn h ALA 130 N -0.67 1.46 -0.01 2.12 0.00 -1.90 -2.28 119.26 117.98 1qnn h ALA 130 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1qnn h ALA 130 Cb 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.48 1qnn h ALA 130 CO 0.00 0.49 -0.07 0.09 0.00 0.00 0.00 179.25 179.76 1qnn n ASN 131 N -4.42 1.08 0.00 0.00 3.02 -1.26 -4.90 115.26 108.77 1qnn n ASN 131 Ca 0.09 -1.18 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 1qnn n ASN 131 Cb 0.05 0.02 0.00 0.00 -0.61 0.00 0.00 39.78 39.24 1qnn n ASN 131 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qnn n GLY 132 N 1.21 0.78 3.74 7.41 0.00 -0.86 -5.04 105.19 112.43 1qnn n GLY 132 Ca 0.17 -0.07 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1qnn n GLY 132 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1qnn s LYS 133 N -0.62 4.44 -0.07 1.61 2.20 -1.26 -4.71 119.74 121.33 1qnn s LYS 133 Ca 0.00 2.00 -0.11 0.00 -0.36 0.00 0.00 55.97 57.50 1qnn s LYS 133 Cb 0.00 -3.19 -0.05 0.00 -1.51 0.00 0.00 37.83 33.08 1qnn s LYS 133 CO 0.00 -0.16 0.26 -0.51 -0.36 0.00 0.00 175.35 174.58 1qnn s LEU 134 N -0.46 4.42 -0.00 5.43 1.43 -1.26 -1.12 118.68 127.12 1qnn s LEU 134 Ca 0.54 0.68 -0.08 0.00 -1.03 0.00 0.00 54.13 54.23 1qnn s LEU 134 Cb -0.35 -2.30 0.01 0.00 0.03 0.00 0.00 46.19 43.57 1qnn s LEU 134 CO 0.40 0.36 0.16 -0.94 0.23 0.00 0.00 176.35 176.56 1qnn s SER 135 N -0.97 -0.01 -0.35 2.29 1.04 0.00 -5.00 113.70 110.70 1qnn s SER 135 Ca 0.19 -0.14 -0.12 0.00 0.48 0.00 0.00 55.95 56.36 1qnn s SER 135 Cb -0.14 0.23 0.00 0.00 0.10 0.00 0.00 66.02 66.21 1qnn s SER 135 CO 0.08 -0.37 0.21 -0.63 0.98 0.00 0.00 173.24 173.52 1qnn s ILE 136 N -1.30 4.90 -0.21 -1.02 1.01 -1.26 -0.68 121.20 122.64 1qnn s ILE 136 Ca -0.14 -0.51 -0.07 0.00 0.00 0.00 0.00 60.65 59.94 1qnn s ILE 136 Cb -0.07 -3.60 -0.03 0.00 0.01 0.00 0.00 42.46 38.77 1qnn s ILE 136 CO 0.02 -0.09 0.05 -1.61 0.00 0.00 0.00 174.94 173.31 1qnn s GLU 137 N 1.64 3.77 -0.40 2.79 0.41 0.17 -4.93 118.70 122.15 1qnn s GLU 137 Ca 0.04 -0.44 -0.17 0.00 -0.41 0.00 0.00 54.97 53.99 1qnn s GLU 137 Cb -0.18 -3.21 0.01 0.00 -1.78 0.00 0.00 34.13 28.97 1qnn s GLU 137 CO 0.08 0.05 0.44 0.15 -0.49 0.00 0.00 175.26 175.49 1qnn s LYS 138 N 0.95 3.26 -0.26 1.61 1.02 -1.26 -0.02 119.74 125.04 1qnn s LYS 138 Ca 0.03 -0.61 -0.06 0.00 0.02 0.00 0.00 55.97 55.35 1qnn s LYS 138 Cb -0.14 -3.91 -0.01 0.00 -0.52 0.00 0.00 37.83 33.25 1qnn s LYS 138 CO 0.03 -0.76 0.05 -1.21 -0.92 0.00 0.00 175.35 172.53 1qnn s GLU 139 N 2.16 3.32 0.41 1.68 0.41 0.65 -4.98 118.70 122.36 1qnn s GLU 139 Ca 0.13 -0.69 -0.23 0.00 -0.41 0.00 0.00 54.97 53.77 1qnn s GLU 139 Cb -0.17 -3.27 -0.09 0.00 -1.78 0.00 0.00 34.13 28.83 1qnn s GLU 139 CO 0.13 -0.31 1.03 -2.14 -0.49 0.00 0.00 175.26 173.49 1qnn s PRO 140 N 1.53 4.13 2.90 0.39 0.02 -1.26 0.35 135.00 143.06 1qnn s PRO 140 Ca 0.04 1.45 0.00 0.00 0.02 0.00 0.00 61.00 62.51 1qnn s PRO 140 Cb -0.16 -2.46 0.00 0.00 0.02 0.00 0.00 34.50 31.91 1qnn s PRO 140 CO 0.01 -0.16 0.00 0.09 -0.33 0.00 0.00 177.00 176.62 1qnn n ASN 141 N -0.22 0.00 -1.26 2.53 3.02 0.29 -1.92 115.26 117.70 1qnn n ASN 141 Ca 0.06 0.00 0.11 0.00 -0.03 0.00 0.00 54.58 54.72 1qnn n ASN 141 Cb 0.50 0.00 0.28 0.00 -0.61 0.00 0.00 39.78 39.96 1qnn n ASN 141 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1qnn n ALA 142 N 8.29 2.37 -1.69 5.41 0.00 -1.26 -4.30 120.51 129.33 1qnn n ALA 142 Ca 0.00 -1.22 -0.37 0.00 0.00 0.00 0.00 53.44 51.85 1qnn n ALA 142 Cb 0.00 -0.87 0.06 0.00 0.00 0.00 0.00 19.45 18.64 1qnn n ALA 142 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qnn n GLY 143 N 1.53 0.27 3.16 0.00 0.00 -0.81 -4.18 105.19 105.17 1qnn n GLY 143 Ca 0.22 -0.13 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 1qnn n GLY 143 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1qnn s ASN 144 N -1.30 -0.27 0.59 1.61 2.47 -1.26 -4.80 114.94 111.98 1qnn s ASN 144 Ca 0.80 0.51 0.29 0.00 0.42 0.00 0.00 52.86 54.87 1qnn s ASN 144 Cb -0.40 0.54 1.66 0.00 -1.45 0.00 0.00 41.25 41.60 1qnn s ASN 144 CO 0.43 -0.12 2.08 -0.65 -3.72 0.00 0.00 177.10 175.12 1qnn h PRO 145 N 5.58 0.00 -0.42 0.43 0.11 -1.96 -1.95 132.00 133.79 1qnn h PRO 145 Ca -0.26 0.00 0.07 0.00 0.11 0.00 0.00 66.00 65.92 1qnn h PRO 145 Cb 1.19 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 1qnn h PRO 145 CO 0.34 0.00 0.29 0.28 -0.21 0.00 0.00 178.00 178.70 1qnn h VAL 146 N 0.00 0.91 0.00 3.15 2.07 -1.94 0.11 116.25 120.56 1qnn h VAL 146 Ca 0.09 -0.09 -0.02 0.00 0.82 0.00 0.00 66.70 67.50 1qnn h VAL 146 Cb 0.54 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1qnn h VAL 146 CO -0.00 0.05 -0.11 -0.09 0.02 0.00 0.00 177.57 177.44 1qnn h ARG 147 N 0.25 0.00 -0.44 1.57 9.65 -1.65 -1.22 114.38 122.54 1qnn h ARG 147 Ca 0.19 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.07 1qnn h ARG 147 Cb 0.44 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.02 1qnn h ARG 147 CO -0.04 0.11 0.00 1.17 2.80 0.00 0.00 179.97 184.01 1qnn n LYS 148 N -3.74 2.36 -0.87 0.20 4.81 0.31 -4.92 118.16 116.31 1qnn n LYS 148 Ca -0.02 -2.08 0.00 0.00 -0.87 0.00 0.00 58.31 55.34 1qnn n LYS 148 Cb 0.22 -1.48 0.00 0.00 0.02 0.00 0.00 35.03 33.78 1qnn n LYS 148 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1qnn n GLY 149 N 1.44 0.64 3.98 3.14 0.00 -0.46 -5.04 105.19 108.89 1qnn n GLY 149 Ca 0.19 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.01 1qnn n GLY 149 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1qnn s LEU 150 N 0.00 3.28 -0.34 0.99 1.43 -0.74 -4.84 118.68 118.46 1qnn s LEU 150 Ca 0.00 -0.06 -0.08 0.00 -1.03 0.00 0.00 54.13 52.96 1qnn s LEU 150 Cb 0.00 -2.81 0.03 0.00 0.03 0.00 0.00 46.19 43.44 1qnn s LEU 150 CO 0.00 -1.15 0.13 0.21 0.23 0.00 0.00 176.35 175.77 1qnn s ASN 151 N -4.44 5.40 0.03 2.29 2.47 0.25 -3.60 114.94 117.34 1qnn s ASN 151 Ca 0.58 -0.99 -0.30 0.00 0.42 0.00 0.00 52.86 52.56 1qnn s ASN 151 Cb -0.10 -1.92 -0.07 0.00 -1.45 0.00 0.00 41.25 37.72 1qnn s ASN 151 CO 0.38 -0.31 1.49 -2.16 -3.72 0.00 0.00 177.10 172.78 1qnn s PRO 152 N 1.47 4.25 -0.15 0.43 0.04 -1.26 -1.15 135.00 138.62 1qnn s PRO 152 Ca 0.00 2.10 -0.05 0.00 0.04 0.00 0.00 61.00 63.09 1qnn s PRO 152 Cb -0.19 -3.57 -0.07 0.00 0.04 0.00 0.00 34.50 30.71 1qnn s PRO 152 CO 0.04 -0.63 -0.18 1.28 0.04 0.00 0.00 177.00 177.55 1qnn n LEU 153 N 5.38 1.61 -3.69 -3.56 4.77 0.34 -4.97 117.00 116.88 1qnn n LEU 153 Ca 0.14 0.12 -0.14 0.00 -0.03 0.00 0.00 56.01 56.09 1qnn n LEU 153 Cb 0.42 -0.47 -0.14 0.00 -2.33 0.00 0.00 43.42 40.90 1qnn n LEU 153 CO 0.60 0.44 -0.19 -0.22 -1.33 0.00 0.00 177.39 176.69 1qnn s LEU 154 N -6.57 0.10 -0.05 2.23 2.96 -1.14 -4.76 118.68 111.44 1qnn s LEU 154 Ca -0.21 0.43 0.04 0.00 -0.22 0.00 0.00 54.13 54.17 1qnn s LEU 154 Cb 0.07 0.49 0.00 0.00 0.50 0.00 0.00 46.19 47.26 1qnn s LEU 154 CO 0.29 -0.21 -0.16 -0.83 -1.32 0.00 0.00 176.35 174.12 1qnn s GLY 155 N 1.93 0.90 -0.15 7.98 0.00 -1.26 -0.82 107.32 115.89 1qnn s GLY 155 Ca -0.02 -0.62 -0.03 0.00 0.00 0.00 0.00 44.72 44.05 1qnn s GLY 155 CO -0.07 -0.21 -0.05 -1.36 0.00 0.00 0.00 173.10 171.41 1qnn s PHE 156 N 0.23 3.00 -0.23 1.90 0.08 -0.52 -4.78 117.98 117.66 1qnn s PHE 156 Ca -0.08 -0.34 -0.26 0.00 0.12 0.00 0.00 56.93 56.38 1qnn s PHE 156 Cb -0.13 -1.95 -0.00 0.00 -0.57 0.00 0.00 43.02 40.37 1qnn s PHE 156 CO 0.03 -0.06 0.87 0.34 -0.10 0.00 0.00 175.22 176.31 1qnn s ASP 157 N 0.36 6.91 -0.12 1.36 -1.08 -1.26 -2.03 116.67 120.81 1qnn s ASP 157 Ca -0.05 1.13 0.15 0.00 -0.52 0.00 0.00 52.55 53.26 1qnn s ASP 157 Cb -0.14 -2.46 0.45 0.00 -1.46 0.00 0.00 42.92 39.31 1qnn s ASP 157 CO 0.03 -0.53 1.36 1.33 0.52 0.00 0.00 175.17 177.88 1qnn n VAL 158 N 5.18 1.87 -2.20 1.11 0.24 -0.38 -4.82 118.33 119.33 1qnn n VAL 158 Ca 0.07 -1.60 -0.39 0.00 -2.04 0.00 0.00 64.34 60.37 1qnn n VAL 158 Cb 0.47 -0.01 -0.02 0.00 -1.47 0.00 0.00 33.84 32.81 1qnn n VAL 158 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1qnn s TRP 159 N -2.24 3.03 0.53 6.34 0.52 -1.23 -4.44 118.94 121.44 1qnn s TRP 159 Ca 0.36 1.50 0.22 0.00 0.02 0.00 0.00 56.10 58.19 1qnn s TRP 159 Cb 0.27 -3.52 1.35 0.00 -1.15 0.00 0.00 33.47 30.42 1qnn s TRP 159 CO 0.11 -1.59 2.06 0.93 0.02 0.00 0.00 176.95 178.48 1qnn h GLU 160 N 2.87 0.00 0.00 4.98 5.08 -1.92 -1.98 114.58 123.61 1qnn h GLU 160 Ca -0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.87 1qnn h GLU 160 Cb 1.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1qnn h GLU 160 CO 0.63 0.00 0.00 1.12 -1.00 0.00 0.00 179.01 179.76 1qnn h HIS 161 N 0.00 0.00 0.00 4.33 2.07 -1.97 0.93 115.15 120.51 1qnn h HIS 161 Ca 0.14 0.00 -0.02 0.00 -2.85 0.00 0.00 60.37 57.64 1qnn h HIS 161 Cb 0.58 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 30.55 1qnn h HIS 161 CO 0.00 0.00 -0.08 0.00 -3.07 0.00 0.00 177.93 174.78 1qnn h ALA 162 N 2.10 0.96 0.00 6.11 0.00 -1.67 -3.39 119.26 123.37 1qnn h ALA 162 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1qnn h ALA 162 Cb 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1qnn h ALA 162 CO 0.00 0.11 0.00 2.48 0.00 0.00 0.00 179.25 181.84 1qnn n TYR 163 N -3.15 0.00 -0.24 0.00 0.18 -0.87 -4.95 117.16 108.13 1qnn n TYR 163 Ca 0.02 0.00 -0.01 0.00 1.88 0.00 0.00 57.90 59.80 1qnn n TYR 163 Cb 0.48 0.00 0.11 0.00 -0.38 0.00 0.00 39.34 39.55 1qnn n TYR 163 CO 0.00 0.00 0.00 -0.92 -2.08 0.00 0.00 176.86 173.86 1qnn h TYR 164 N 0.00 0.67 -0.43 -3.48 3.20 -1.03 0.22 116.97 116.12 1qnn h TYR 164 Ca 0.00 0.03 0.10 0.00 3.14 0.00 0.00 58.73 61.99 1qnn h TYR 164 Cb 0.10 -0.20 -0.02 0.00 1.54 0.00 0.00 36.73 38.14 1qnn h TYR 164 CO 0.00 0.30 0.30 -0.07 -1.64 0.00 0.00 178.16 177.05 1qnn h LEU 165 N 0.67 0.13 0.00 2.82 3.38 -1.87 -0.77 115.31 119.66 1qnn h LEU 165 Ca 0.32 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.99 1qnn h LEU 165 Cb 0.24 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.91 1qnn h LEU 165 CO -0.21 0.08 -2.11 0.41 0.09 0.00 0.00 178.44 176.70 1qnn n THR 166 N -4.45 1.12 0.45 0.22 -1.04 -0.98 -4.75 114.28 104.87 1qnn n THR 166 Ca 0.07 -0.43 0.08 0.00 -2.04 0.00 0.00 64.05 61.73 1qnn n THR 166 Cb 0.41 -1.19 -0.10 0.00 -1.82 0.00 0.00 70.33 67.62 1qnn n THR 166 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 1qnn n TYR 167 N -3.07 0.00 0.00 -1.42 4.01 0.75 -5.06 117.16 112.37 1qnn n TYR 167 Ca -0.35 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.39 1qnn n TYR 167 Cb 0.87 -0.14 0.00 0.00 -0.31 0.00 0.00 39.34 39.75 1qnn n TYR 167 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 1qnn n GLN 168 N -1.64 0.00 0.00 -0.72 3.00 -0.30 -0.91 117.38 116.81 1qnn n GLN 168 Ca 0.01 0.00 0.08 0.00 -0.01 0.00 0.00 57.00 57.07 1qnn n GLN 168 Cb 0.32 0.00 0.38 0.00 0.00 0.00 0.00 30.24 30.93 1qnn n GLN 168 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1qnn n ASN 169 N 4.16 0.00 -3.53 1.08 0.23 -1.26 -4.41 115.26 111.52 1qnn n ASN 169 Ca 0.00 0.16 -0.41 0.00 -0.53 0.00 0.00 54.58 53.81 1qnn n ASN 169 Cb 0.00 -0.33 -0.01 0.00 -2.08 0.00 0.00 39.78 37.35 1qnn n ASN 169 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1qnn n ARG 170 N -1.33 3.59 -0.19 -3.83 1.74 -0.09 -4.71 116.66 111.84 1qnn n ARG 170 Ca 0.07 -2.70 -0.05 0.00 -0.77 0.00 0.00 57.85 54.39 1qnn n ARG 170 Cb 0.14 -2.93 0.05 0.00 -1.02 0.00 0.00 32.46 28.69 1qnn n ARG 170 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 1qnn h ARG 171 N 5.32 0.66 -0.95 5.56 2.43 -1.84 -2.49 114.38 123.07 1qnn h ARG 171 Ca 0.70 -0.04 0.08 0.00 -0.81 0.00 0.00 59.98 59.91 1qnn h ARG 171 Cb 0.43 -0.15 -0.07 0.00 -0.42 0.00 0.00 29.97 29.77 1qnn h ARG 171 CO 1.75 0.44 0.61 0.00 -1.51 0.00 0.00 179.97 181.26 1qnn h ALA 172 N 1.24 1.50 -0.52 2.80 0.00 -1.96 -1.16 119.26 121.17 1qnn h ALA 172 Ca 0.23 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 1qnn h ALA 172 Cb 0.01 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1qnn h ALA 172 CO -0.09 0.33 0.08 -0.44 0.00 0.00 0.00 179.25 179.13 1qnn h ASP 173 N 1.04 0.82 -0.43 0.00 3.32 -1.85 -2.38 116.42 116.95 1qnn h ASP 173 Ca 0.43 -0.26 0.00 0.00 0.02 0.00 0.00 57.03 57.22 1qnn h ASP 173 Cb 0.28 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.59 1qnn h ASP 173 CO -0.18 0.87 0.28 -0.74 -1.72 0.00 0.00 179.24 177.75 1qnn h HIS 174 N 0.74 0.55 -0.44 4.55 2.76 -0.98 -1.90 115.15 120.44 1qnn h HIS 174 Ca 0.16 0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.29 1qnn h HIS 174 Cb 0.40 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 29.15 1qnn h HIS 174 CO 0.03 0.36 0.07 -0.07 -1.30 0.00 0.00 177.93 177.02 1qnn h LEU 175 N 0.58 0.62 -0.61 0.26 3.38 -1.16 -1.42 115.31 116.96 1qnn h LEU 175 Ca 0.16 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1qnn h LEU 175 Cb -0.05 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.51 1qnn h LEU 175 CO -0.03 0.64 0.25 0.50 0.09 0.00 0.00 178.44 179.89 1qnn h LYS 176 N 0.64 0.91 0.00 1.13 3.64 -0.95 -2.91 116.57 119.04 1qnn h LYS 176 Ca 0.14 -0.16 -0.04 0.00 -1.27 0.00 0.00 60.65 59.32 1qnn h LYS 176 Cb 0.29 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 1qnn h LYS 176 CO 0.00 0.77 -0.19 -0.44 -2.27 0.00 0.00 179.45 177.32 1qnn h ASP 177 N 0.85 0.00 -0.49 4.20 3.45 -0.82 -3.31 116.42 120.30 1qnn h ASP 177 Ca 0.20 0.00 -0.00 0.00 0.43 0.00 0.00 57.03 57.66 1qnn h ASP 177 Cb 0.19 0.00 -0.02 0.00 -0.56 0.00 0.00 39.33 38.94 1qnn h ASP 177 CO -0.02 0.19 0.30 -0.07 -1.57 0.00 0.00 179.24 178.07 1qnn h LEU 178 N 0.00 0.60 -1.85 1.55 3.38 -1.06 -2.57 115.31 115.36 1qnn h LEU 178 Ca -0.00 -0.03 0.08 0.00 0.09 0.00 0.00 57.88 58.02 1qnn h LEU 178 Cb 0.85 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.43 1qnn h LEU 178 CO 0.02 0.46 0.28 -0.50 0.09 0.00 0.00 178.44 178.80 1qnn h TRP 179 N 0.69 0.18 0.00 1.13 4.06 -1.69 -1.82 115.95 118.50 1qnn h TRP 179 Ca 0.18 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.14 1qnn h TRP 179 Cb -0.02 -0.06 0.00 0.00 -1.00 0.00 0.00 29.16 28.08 1qnn h TRP 179 CO 0.00 0.09 0.00 0.66 -3.56 0.00 0.00 178.44 175.63 1qnn h SER 180 N 0.17 0.00 -0.12 -3.49 4.64 -1.70 -3.02 113.55 110.03 1qnn h SER 180 Ca 0.19 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.51 1qnn h SER 180 Cb 0.52 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 1qnn h SER 180 CO -0.03 0.00 0.00 2.30 -0.87 0.00 0.00 176.83 178.23 1qnn n ILE 181 N -2.79 0.86 -2.53 0.95 -5.35 -0.69 -3.65 119.36 106.15 1qnn n ILE 181 Ca -0.01 -0.93 -0.41 0.00 -0.27 0.00 0.00 62.75 61.13 1qnn n ILE 181 Cb 0.18 0.58 -0.04 0.00 -1.74 0.00 0.00 39.64 38.63 1qnn n ILE 181 CO 0.00 0.00 0.00 -0.69 -1.76 0.00 0.00 176.55 174.10 1qnn s VAL 182 N -0.91 4.10 -0.62 7.28 1.01 -1.14 -1.36 120.40 128.75 1qnn s VAL 182 Ca 0.09 1.67 -0.12 0.00 0.00 0.00 0.00 61.98 63.62 1qnn s VAL 182 Cb 0.05 -4.07 0.16 0.00 0.00 0.00 0.00 36.38 32.52 1qnn s VAL 182 CO 0.06 0.22 0.54 -0.62 0.00 0.00 0.00 175.10 175.30 1qnn s ASP 183 N 0.36 6.12 0.62 3.32 3.68 -0.05 0.15 116.67 130.85 1qnn s ASP 183 Ca 0.52 -2.25 0.34 0.00 2.13 0.00 0.00 52.55 53.28 1qnn s ASP 183 Cb -0.28 -2.11 1.95 0.00 -1.45 0.00 0.00 42.92 41.03 1qnn s ASP 183 CO 0.32 -0.66 2.24 -0.50 0.13 0.00 0.00 175.17 176.70 1qnn h TRP 184 N 8.17 0.00 -0.70 -5.34 4.06 -1.85 -1.01 115.95 119.29 1qnn h TRP 184 Ca -0.11 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 60.82 1qnn h TRP 184 Cb 1.05 0.00 -0.03 0.00 -1.00 0.00 0.00 29.16 29.18 1qnn h TRP 184 CO 0.80 0.00 0.37 -0.44 -3.56 0.00 0.00 178.44 175.61 1qnn h ASP 185 N 0.00 0.89 0.38 -3.49 3.32 -1.95 0.37 116.42 115.93 1qnn h ASP 185 Ca 0.02 -0.10 -0.02 0.00 0.02 0.00 0.00 57.03 56.95 1qnn h ASP 185 Cb 0.14 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 39.47 1qnn h ASP 185 CO -0.00 0.74 -0.18 0.40 -1.72 0.00 0.00 179.24 178.48 1qnn h ILE 186 N 0.97 0.61 -0.23 0.35 1.08 -1.55 -2.16 117.51 116.57 1qnn h ILE 186 Ca 0.25 -0.41 0.06 0.00 -0.39 0.00 0.00 64.86 64.36 1qnn h ILE 186 Cb 0.06 0.81 -0.06 0.00 -3.07 0.00 0.00 36.82 34.56 1qnn h ILE 186 CO -0.04 0.08 -0.15 0.58 -0.69 0.00 0.00 178.15 177.93 1qnn h VAL 187 N -0.75 0.56 -0.86 1.67 2.07 -1.32 -1.26 116.25 116.36 1qnn h VAL 187 Ca -0.05 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.62 1qnn h VAL 187 Cb 0.51 0.56 -0.10 0.00 -1.52 0.00 0.00 31.29 30.75 1qnn h VAL 187 CO 0.09 0.00 0.44 -0.33 0.02 0.00 0.00 177.57 177.78 1qnn h GLU 188 N -0.14 0.58 0.00 1.57 5.08 -0.25 0.15 114.58 121.56 1qnn h GLU 188 Ca 0.13 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1qnn h GLU 188 Cb 0.34 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1qnn h GLU 188 CO -0.32 0.39 0.00 -1.13 -1.00 0.00 0.00 179.01 176.95 1qnn n SER 189 N -4.89 0.22 0.05 1.42 3.41 -0.49 -1.68 113.62 111.67 1qnn n SER 189 Ca 0.18 0.59 0.11 0.00 -0.26 0.00 0.00 58.87 59.49 1qnn n SER 189 Cb 0.46 -0.62 -0.00 0.00 -0.26 0.00 0.00 64.21 63.79 1qnn n SER 189 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1qnn n ARG 190 N -1.78 0.46 0.00 4.33 1.74 0.50 -5.10 116.66 116.82 1qnn n ARG 190 Ca 0.01 0.02 0.16 0.00 -0.77 0.00 0.00 57.85 57.26 1qnn n ARG 190 Cb 0.08 -1.68 0.88 0.00 -1.02 0.00 0.00 32.46 30.72 1qnn n ARG 190 CO 0.00 0.00 0.00 0.98 -1.52 0.00 0.00 177.63 177.09