#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 0.41 -0.09 1.12 2.01 -1.26 -4.98 115.64 112.85 1qnn s THR 2 Ca 0.00 -0.19 -0.05 0.00 0.31 0.00 0.00 61.69 61.76 1qnn s THR 2 Cb 0.00 -0.36 -0.04 0.00 0.01 0.00 0.00 72.50 72.11 1qnn s THR 2 CO 0.00 0.13 0.13 -1.00 -0.69 0.00 0.00 174.62 173.19 1qnn s HIS 3 N 0.04 3.52 0.17 4.92 4.02 -1.26 -5.10 115.29 121.60 1qnn s HIS 3 Ca -0.00 0.44 0.07 0.00 1.02 0.00 0.00 55.06 56.58 1qnn s HIS 3 Cb -0.04 -1.89 -0.04 0.00 -1.02 0.00 0.00 32.58 29.59 1qnn s HIS 3 CO -0.00 0.68 0.03 -1.21 1.02 0.00 0.00 174.74 175.26 1qnn s GLU 4 N -1.25 2.54 -0.12 1.40 2.02 -1.26 -4.92 118.70 117.11 1qnn s GLU 4 Ca 0.18 -1.03 -0.30 0.00 0.02 0.00 0.00 54.97 53.84 1qnn s GLU 4 Cb -0.12 -2.44 -0.02 0.00 0.10 0.00 0.00 34.13 31.65 1qnn s GLU 4 CO 0.08 0.47 1.21 -1.17 0.02 0.00 0.00 175.26 175.86 1qnn s LEU 5 N -2.94 4.22 0.51 1.80 2.96 -1.26 -4.98 118.68 118.99 1qnn s LEU 5 Ca 0.28 1.72 -0.23 0.00 -0.22 0.00 0.00 54.13 55.69 1qnn s LEU 5 Cb -0.10 -3.55 -0.06 0.00 0.50 0.00 0.00 46.19 42.99 1qnn s LEU 5 CO 0.20 -0.67 1.33 -0.51 -1.32 0.00 0.00 176.35 175.38 1qnn s ILE 6 N 2.86 2.29 0.06 6.68 2.07 -1.26 -4.99 121.20 128.92 1qnn s ILE 6 Ca 0.54 0.23 -0.22 0.00 -1.41 0.00 0.00 60.65 59.79 1qnn s ILE 6 Cb -0.22 -3.12 -0.06 0.00 0.13 0.00 0.00 42.46 39.18 1qnn s ILE 6 CO 0.17 0.00 0.67 -0.44 -1.91 0.00 0.00 174.94 173.44 1qnn s SER 7 N -0.97 7.15 0.14 4.50 0.01 -1.26 -5.03 113.70 118.24 1qnn s SER 7 Ca 0.68 1.36 -0.30 0.00 1.31 0.00 0.00 55.95 59.00 1qnn s SER 7 Cb -0.38 -2.42 -0.07 0.00 0.21 0.00 0.00 66.02 63.36 1qnn s SER 7 CO 0.46 0.15 1.09 -0.76 0.41 0.00 0.00 173.24 174.59 1qnn s LEU 8 N -0.60 4.47 0.00 2.44 1.43 -1.26 -4.92 118.68 120.25 1qnn s LEU 8 Ca 0.33 2.01 0.14 0.00 -1.03 0.00 0.00 54.13 55.59 1qnn s LEU 8 Cb -0.20 -3.60 0.86 0.00 0.03 0.00 0.00 46.19 43.28 1qnn s LEU 8 CO 0.21 -0.23 1.44 -0.81 0.23 0.00 0.00 176.35 177.18 1qnn n PRO 9 N 2.72 0.84 -4.11 1.29 -0.04 -1.26 -4.84 135.00 129.60 1qnn n PRO 9 Ca 0.04 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.38 1qnn n PRO 9 Cb 0.47 -1.27 -0.07 0.00 -0.04 0.00 0.00 33.50 32.59 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 -2.00 0.84 0.61 0.54 -0.85 -1.26 -5.13 117.35 110.09 1qnn s TYR 10 Ca 0.22 -1.11 -0.17 0.00 -0.52 0.00 0.00 57.07 55.49 1qnn s TYR 10 Cb 0.10 -0.21 -0.02 0.00 0.38 0.00 0.00 41.96 42.21 1qnn s TYR 10 CO 0.17 -0.84 1.15 0.00 -1.52 0.00 0.00 175.55 174.51 1qnn s ALA 11 N -3.98 2.52 0.66 9.51 0.00 -1.26 -4.91 121.76 124.30 1qnn s ALA 11 Ca 0.31 0.80 0.42 0.00 0.00 0.00 0.00 51.96 53.49 1qnn s ALA 11 Cb 0.03 -3.38 2.32 0.00 0.00 0.00 0.00 23.12 22.08 1qnn s ALA 11 CO 0.12 -1.16 2.33 -0.39 0.00 0.00 0.00 175.76 176.66 1qnn h VAL 12 N 0.59 0.05 -0.34 0.00 -1.51 -1.98 -1.43 116.25 111.63 1qnn h VAL 12 Ca -0.49 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 64.98 1qnn h VAL 12 Cb 1.27 0.97 0.00 0.00 -2.13 0.00 0.00 31.29 31.40 1qnn h VAL 12 CO 0.55 0.00 0.00 -0.90 -1.23 0.00 0.00 177.57 175.99 1qnn n ASP 13 N -3.14 2.96 0.29 4.19 5.75 -1.26 -4.05 116.55 121.29 1qnn n ASP 13 Ca -0.03 -1.90 0.16 0.00 -0.01 0.00 0.00 54.79 53.01 1qnn n ASP 13 Cb 0.10 -0.23 0.87 0.00 -1.03 0.00 0.00 41.12 40.83 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 2.69 1.21 -0.19 2.12 0.00 -1.60 -2.92 119.26 120.58 1qnn h ALA 14 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1qnn h ALA 14 Cb 0.75 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.53 1qnn h ALA 14 CO 0.00 0.07 0.00 1.28 0.00 0.00 0.00 179.25 180.60 1qnn n LEU 15 N -3.46 2.89 -4.74 0.00 4.77 -1.26 -4.56 117.00 110.64 1qnn n LEU 15 Ca -0.02 -1.11 -0.36 0.00 -0.03 0.00 0.00 56.01 54.49 1qnn n LEU 15 Cb 0.19 -0.11 0.06 0.00 -2.33 0.00 0.00 43.42 41.22 1qnn n LEU 15 CO 0.27 0.56 0.84 0.00 -1.33 0.00 0.00 177.39 177.73 1qnn s ALA 16 N -1.78 2.41 -1.29 -1.18 0.00 -0.96 -1.91 121.76 117.04 1qnn s ALA 16 Ca 0.34 1.01 0.26 0.00 0.00 0.00 0.00 51.96 53.57 1qnn s ALA 16 Cb 0.21 -3.47 0.65 0.00 0.00 0.00 0.00 23.12 20.51 1qnn s ALA 16 CO 0.31 -1.43 1.51 -0.35 0.00 0.00 0.00 175.76 175.79 1qnn n PRO 17 N -1.95 0.33 -0.31 0.00 -0.04 -1.26 -4.83 135.00 126.94 1qnn n PRO 17 Ca 0.14 -0.18 -0.05 0.00 -0.04 0.00 0.00 63.50 63.37 1qnn n PRO 17 Cb 0.49 -1.50 0.07 0.00 -0.04 0.00 0.00 33.50 32.53 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 0.45 1.25 -3.32 0.52 2.07 -1.88 -3.36 116.25 111.96 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 0.49 0.14 -0.40 0.00 -1.52 0.00 0.00 31.29 30.01 1qnn h VAL 18 CO 0.00 0.28 -0.77 -0.63 0.02 0.00 0.00 177.57 176.47 1qnn s ILE 19 N -5.83 0.90 0.72 4.57 1.01 -0.80 -5.02 121.20 116.75 1qnn s ILE 19 Ca -0.13 -1.01 -0.14 0.00 0.00 0.00 0.00 60.65 59.37 1qnn s ILE 19 Cb 0.16 -1.44 0.03 0.00 0.01 0.00 0.00 42.46 41.22 1qnn s ILE 19 CO 0.82 -0.34 1.14 -0.94 0.00 0.00 0.00 174.94 175.61 1qnn s SER 20 N 1.66 4.57 0.28 3.58 1.04 -1.26 -2.26 113.70 121.31 1qnn s SER 20 Ca 0.02 2.09 0.01 0.00 0.48 0.00 0.00 55.95 58.54 1qnn s SER 20 Cb -0.18 -2.56 0.52 0.00 0.10 0.00 0.00 66.02 63.91 1qnn s SER 20 CO -0.13 -2.00 1.85 0.50 0.98 0.00 0.00 173.24 174.45 1qnn h LYS 21 N -0.41 1.01 -0.56 4.02 3.64 -1.88 -0.36 116.57 122.02 1qnn h LYS 21 Ca -0.46 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 58.82 1qnn h LYS 21 Cb 1.26 -0.23 -0.02 0.00 -0.41 0.00 0.00 32.23 32.83 1qnn h LYS 21 CO 0.51 0.67 0.20 0.93 -2.27 0.00 0.00 179.45 179.49 1qnn h GLU 22 N 1.04 0.86 -0.62 1.90 3.07 -1.92 -1.84 114.58 117.07 1qnn h GLU 22 Ca 0.47 -0.17 -0.06 0.00 -0.50 0.00 0.00 59.36 59.10 1qnn h GLU 22 Cb 0.39 -0.13 -0.03 0.00 -0.84 0.00 0.00 28.75 28.15 1qnn h GLU 22 CO -0.23 0.77 0.15 1.15 -1.40 0.00 0.00 179.01 179.44 1qnn h THR 23 N 0.78 1.25 -0.23 1.13 2.02 -1.57 -1.86 112.91 114.42 1qnn h THR 23 Ca 0.18 -0.93 -0.00 0.00 0.77 0.00 0.00 66.41 66.44 1qnn h THR 23 Cb 0.25 0.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.31 1qnn h THR 23 CO -0.01 0.35 0.14 0.58 0.37 0.00 0.00 175.52 176.95 1qnn h VAL 24 N 0.91 1.08 -0.83 3.16 2.07 -0.93 0.62 116.25 122.34 1qnn h VAL 24 Ca 0.19 -0.18 0.03 0.00 0.82 0.00 0.00 66.70 67.56 1qnn h VAL 24 Cb 0.36 0.79 -0.05 0.00 -1.52 0.00 0.00 31.29 30.87 1qnn h VAL 24 CO 0.00 0.08 0.53 -0.33 0.02 0.00 0.00 177.57 177.87 1qnn h GLU 25 N 0.30 1.00 0.04 1.57 5.08 -1.12 0.19 114.58 121.64 1qnn h GLU 25 Ca 0.08 -0.06 -0.10 0.00 -1.00 0.00 0.00 59.36 58.28 1qnn h GLU 25 Cb 0.00 -0.23 0.01 0.00 0.50 0.00 0.00 28.75 29.04 1qnn h GLU 25 CO -0.02 0.66 -0.43 0.74 -1.00 0.00 0.00 179.01 178.96 1qnn h PHE 26 N 1.03 0.36 -0.05 4.33 0.04 -1.05 -0.11 116.94 121.48 1qnn h PHE 26 Ca 0.33 -0.22 -0.00 0.00 2.80 0.00 0.00 57.97 60.88 1qnn h PHE 26 Cb 0.01 -0.03 -0.00 0.00 2.20 0.00 0.00 35.95 38.13 1qnn h PHE 26 CO -0.03 1.10 0.03 1.25 -0.60 0.00 0.00 178.31 180.06 1qnn h HIS 27 N -0.48 0.07 0.00 -0.55 2.76 0.35 0.35 115.15 117.65 1qnn h HIS 27 Ca -0.07 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.09 1qnn h HIS 27 Cb 1.25 -0.02 -0.00 0.00 1.55 0.00 0.00 27.41 30.18 1qnn h HIS 27 CO 0.20 0.13 -0.11 1.25 -1.30 0.00 0.00 177.93 178.10 1qnn h HIS 28 N -0.01 0.00 0.00 5.26 -0.00 -0.77 -1.12 115.15 118.51 1qnn h HIS 28 Ca 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.37 1qnn h HIS 28 Cb 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 27.49 1qnn h HIS 28 CO -0.04 0.48 -0.08 0.78 -0.00 0.00 0.00 177.93 179.07 1qnn h GLY 29 N -1.00 0.00 0.00 5.26 0.00 -1.05 -2.89 103.07 103.39 1qnn h GLY 29 Ca -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.30 1qnn h GLY 29 CO -0.01 0.00 -0.35 0.28 0.00 0.00 0.00 176.54 176.46 1qnn n LYS 30 N -3.21 0.16 0.43 4.80 4.76 -0.32 -4.47 118.16 120.32 1qnn n LYS 30 Ca 0.00 0.06 -0.17 0.00 -2.87 0.00 0.00 58.31 55.34 1qnn n LYS 30 Cb 0.35 -0.78 -0.08 0.00 -1.84 0.00 0.00 35.03 32.68 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 -0.30 -1.03 -0.52 2.13 3.86 -1.02 -1.95 115.15 116.32 1qnn h HIS 31 Ca -0.01 -0.02 0.02 0.00 -1.16 0.00 0.00 60.37 59.19 1qnn h HIS 31 Cb 0.34 0.34 -0.03 0.00 1.06 0.00 0.00 27.41 29.12 1qnn h HIS 31 CO -0.12 -0.64 0.32 1.25 0.86 0.00 0.00 177.93 179.59 1qnn h LEU 32 N -1.22 0.54 -1.27 2.43 5.85 -1.23 -1.63 115.31 118.77 1qnn h LEU 32 Ca -0.11 -0.00 0.12 0.00 0.84 0.00 0.00 57.88 58.72 1qnn h LEU 32 Cb 0.86 -0.12 -0.07 0.00 0.37 0.00 0.00 40.66 41.70 1qnn h LEU 32 CO 0.19 0.38 0.56 0.50 -0.34 0.00 0.00 178.44 179.73 1qnn h LYS 33 N 0.65 0.73 -0.39 1.25 3.64 -1.54 -0.89 116.57 120.02 1qnn h LYS 33 Ca 0.20 -0.04 -0.11 0.00 -1.27 0.00 0.00 60.65 59.43 1qnn h LYS 33 Cb -0.02 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.63 1qnn h LYS 33 CO -0.07 0.49 -0.18 1.15 -2.27 0.00 0.00 179.45 178.56 1qnn h THR 34 N 0.76 1.28 -0.70 1.00 2.02 -0.51 -1.78 112.91 114.97 1qnn h THR 34 Ca 0.42 -1.32 -0.06 0.00 0.77 0.00 0.00 66.41 66.23 1qnn h THR 34 Cb 0.57 1.30 -0.03 0.00 -1.74 0.00 0.00 68.15 68.25 1qnn h THR 34 CO -0.18 0.44 0.22 1.88 0.37 0.00 0.00 175.52 178.25 1qnn h TYR 35 N 0.62 1.12 -0.35 3.16 0.05 -0.48 -0.56 116.97 120.51 1qnn h TYR 35 Ca 0.09 -0.10 -0.06 0.00 0.05 0.00 0.00 58.73 58.70 1qnn h TYR 35 Cb 0.74 -0.33 -0.01 0.00 1.01 0.00 0.00 36.73 38.14 1qnn h TYR 35 CO 0.06 0.88 -0.02 0.28 -1.05 0.00 0.00 178.16 178.31 1qnn h VAL 36 N 1.04 1.26 -0.61 -2.88 2.07 -1.10 -1.27 116.25 114.77 1qnn h VAL 36 Ca 0.23 -1.01 -0.05 0.00 0.82 0.00 0.00 66.70 66.69 1qnn h VAL 36 Cb 0.29 1.23 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 1qnn h VAL 36 CO -0.01 0.33 0.18 0.44 0.02 0.00 0.00 177.57 178.54 1qnn h ASP 37 N 0.43 0.89 -0.01 0.57 3.32 -1.09 -1.35 116.42 119.19 1qnn h ASP 37 Ca 0.10 -0.21 -0.00 0.00 0.02 0.00 0.00 57.03 56.93 1qnn h ASP 37 Cb 0.48 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 39.80 1qnn h ASP 37 CO 0.02 0.87 0.00 0.78 -1.72 0.00 0.00 179.24 179.19 1qnn h ASN 38 N 0.87 0.01 -0.23 6.45 2.35 -1.04 -2.13 115.58 121.87 1qnn h ASN 38 Ca 0.20 -0.16 0.06 0.00 -0.55 0.00 0.00 56.30 55.85 1qnn h ASN 38 Cb 0.30 -0.00 -0.07 0.00 0.05 0.00 0.00 38.32 38.60 1qnn h ASN 38 CO -0.00 0.17 -0.22 0.25 -1.65 0.00 0.00 177.43 175.98 1qnn h LEU 39 N -0.14 -0.69 -0.83 1.61 5.85 -1.07 0.30 115.31 120.35 1qnn h LEU 39 Ca 0.00 0.13 0.10 0.00 0.84 0.00 0.00 57.88 58.95 1qnn h LEU 39 Cb 0.16 0.33 -0.08 0.00 0.37 0.00 0.00 40.66 41.44 1qnn h LEU 39 CO -0.00 -0.26 0.47 0.78 -0.34 0.00 0.00 178.44 179.09 1qnn h ASN 40 N -0.23 0.65 0.41 1.25 2.35 -1.11 -1.88 115.58 117.03 1qnn h ASN 40 Ca 0.13 0.05 -0.16 0.00 -0.55 0.00 0.00 56.30 55.78 1qnn h ASN 40 Cb 0.43 -0.07 -0.01 0.00 0.05 0.00 0.00 38.32 38.71 1qnn h ASN 40 CO -0.36 0.36 -0.66 0.50 -1.65 0.00 0.00 177.43 175.63 1qnn h LYS 41 N 0.77 0.23 0.00 0.81 3.64 -0.69 -3.30 116.57 118.02 1qnn h LYS 41 Ca 0.40 -0.17 -0.09 0.00 -1.27 0.00 0.00 60.65 59.52 1qnn h LYS 41 Cb 0.40 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.24 1qnn h LYS 41 CO -0.26 0.81 -0.47 -0.07 -2.27 0.00 0.00 179.45 177.18 1qnn h LEU 42 N 0.16 0.00 -0.36 5.20 3.38 -0.27 -3.30 115.31 120.12 1qnn h LEU 42 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1qnn h LEU 42 Cb 1.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1qnn h LEU 42 CO 0.10 0.43 -0.21 2.30 0.09 0.00 0.00 178.44 181.15 1qnn n ILE 43 N -3.19 0.00 -2.17 1.22 -5.35 -0.77 -4.81 119.36 104.29 1qnn n ILE 43 Ca 0.02 -0.09 -0.42 0.00 -0.27 0.00 0.00 62.75 61.99 1qnn n ILE 43 Cb 0.71 0.19 -0.03 0.00 -1.74 0.00 0.00 39.64 38.77 1qnn n ILE 43 CO 0.00 0.00 0.00 -0.63 -1.76 0.00 0.00 176.55 174.16 1qnn s ILE 44 N -2.53 3.23 -0.12 7.28 -1.09 -1.25 -2.26 121.20 124.45 1qnn s ILE 44 Ca 0.25 0.92 0.00 0.00 -2.23 0.00 0.00 60.65 59.59 1qnn s ILE 44 Cb 0.19 -3.59 0.00 0.00 -1.58 0.00 0.00 42.46 37.49 1qnn s ILE 44 CO 0.51 0.09 0.00 0.61 -1.23 0.00 0.00 174.94 174.93 1qnn n GLY 45 N 3.12 0.50 3.65 6.18 0.00 -1.26 -5.02 105.19 112.35 1qnn n GLY 45 Ca 0.10 -0.64 -0.29 0.00 0.00 0.00 0.00 46.02 45.19 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 -2.01 1.39 -1.07 2.61 -4.23 -0.96 -5.02 115.64 106.35 1qnn s THR 46 Ca 0.00 -2.00 0.17 0.00 -1.18 0.00 0.00 61.69 58.68 1qnn s THR 46 Cb 0.00 -2.55 0.17 0.00 1.34 0.00 0.00 72.50 71.45 1qnn s THR 46 CO 0.00 0.00 1.54 -1.84 -0.54 0.00 0.00 174.62 173.78 1qnn n GLU 47 N -1.05 0.04 -0.10 3.99 0.28 -1.26 -2.40 120.64 120.15 1qnn n GLU 47 Ca -0.11 0.20 0.11 0.00 -0.16 0.00 0.00 57.16 57.20 1qnn n GLU 47 Cb 0.67 -1.50 0.15 0.00 1.43 0.00 0.00 31.44 32.19 1qnn n GLU 47 CO 0.00 0.00 0.00 1.19 -0.16 0.00 0.00 177.13 178.16 1qnn n PHE 48 N -1.47 0.25 -0.31 -1.84 3.72 -1.26 -4.54 117.46 112.02 1qnn n PHE 48 Ca 0.05 -0.14 0.14 0.00 -0.05 0.00 0.00 57.45 57.45 1qnn n PHE 48 Cb 0.19 -0.00 0.38 0.00 -0.94 0.00 0.00 39.48 39.11 1qnn n PHE 48 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 1qnn h GLU 49 N 4.24 0.66 -0.03 -1.08 4.81 -1.38 -2.75 114.58 119.05 1qnn h GLU 49 Ca 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1qnn h GLU 49 Cb 0.93 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 30.16 1qnn h GLU 49 CO 0.00 0.43 0.00 0.09 -0.73 0.00 0.00 179.01 178.80 1qnn n ASN 50 N -4.64 2.23 -4.84 1.04 5.03 -1.26 -3.21 115.26 109.60 1qnn n ASN 50 Ca 0.21 -2.39 -0.32 0.00 0.87 0.00 0.00 54.58 52.95 1qnn n ASN 50 Cb 0.57 -0.17 -0.02 0.00 -1.02 0.00 0.00 39.78 39.14 1qnn n ASN 50 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1qnn s ALA 51 N -1.67 3.03 0.61 5.41 0.00 -1.04 -5.04 121.76 123.06 1qnn s ALA 51 Ca 0.13 0.14 -0.14 0.00 0.00 0.00 0.00 51.96 52.09 1qnn s ALA 51 Cb 0.11 -3.12 -0.03 0.00 0.00 0.00 0.00 23.12 20.08 1qnn s ALA 51 CO 0.02 -0.42 1.04 0.16 0.00 0.00 0.00 175.76 176.56 1qnn s ASP 52 N -3.32 5.87 0.22 0.00 1.47 -1.26 -4.88 116.67 114.76 1qnn s ASP 52 Ca 0.58 1.66 -0.08 0.00 1.18 0.00 0.00 52.55 55.90 1qnn s ASP 52 Cb -0.11 -2.51 0.36 0.00 -0.34 0.00 0.00 42.92 40.32 1qnn s ASP 52 CO 0.38 -1.11 1.69 0.25 0.68 0.00 0.00 175.17 177.06 1qnn h LEU 53 N 0.08 -0.02 -1.16 2.11 5.85 -1.97 -2.01 115.31 118.18 1qnn h LEU 53 Ca -0.46 0.13 0.03 0.00 0.84 0.00 0.00 57.88 58.43 1qnn h LEU 53 Cb 1.21 0.18 -0.05 0.00 0.37 0.00 0.00 40.66 42.37 1qnn h LEU 53 CO 0.58 -0.02 0.57 0.78 -0.34 0.00 0.00 178.44 180.02 1qnn h ASN 54 N 0.25 0.94 -0.52 1.25 -0.26 -1.97 -1.71 115.58 113.57 1qnn h ASN 54 Ca 0.36 -0.01 -0.09 0.00 -0.56 0.00 0.00 56.30 56.00 1qnn h ASN 54 Cb 0.57 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.58 1qnn h ASN 54 CO -0.46 0.65 0.01 0.74 -1.06 0.00 0.00 177.43 177.31 1qnn h THR 55 N 1.10 1.26 -0.32 2.81 2.02 -1.75 -1.78 112.91 116.25 1qnn h THR 55 Ca 0.34 -1.09 -0.03 0.00 0.77 0.00 0.00 66.41 66.40 1qnn h THR 55 Cb 0.00 0.82 -0.01 0.00 -1.74 0.00 0.00 68.15 67.22 1qnn h THR 55 CO -0.10 0.39 0.10 0.40 0.37 0.00 0.00 175.52 176.69 1qnn h ILE 56 N 0.88 1.20 -0.50 3.11 2.04 -1.05 -1.63 117.51 121.57 1qnn h ILE 56 Ca 0.16 -0.66 -0.03 0.00 1.00 0.00 0.00 64.86 65.33 1qnn h ILE 56 Cb 0.51 1.03 -0.02 0.00 -0.74 0.00 0.00 36.82 37.60 1qnn h ILE 56 CO 0.03 0.22 0.18 0.58 0.00 0.00 0.00 178.15 179.16 1qnn h VAL 57 N 0.36 1.19 0.00 1.67 2.07 -1.15 0.18 116.25 120.57 1qnn h VAL 57 Ca 0.10 -0.62 -0.14 0.00 0.82 0.00 0.00 66.70 66.87 1qnn h VAL 57 Cb 0.25 0.62 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 1qnn h VAL 57 CO -0.00 0.24 -0.64 1.56 0.02 0.00 0.00 177.57 178.74 1qnn h GLN 58 N 0.72 0.00 0.00 1.57 4.20 -1.04 -3.39 115.11 117.16 1qnn h GLN 58 Ca 0.17 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.86 1qnn h GLN 58 Cb 0.17 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.95 1qnn h GLN 58 CO -0.01 0.64 -1.27 1.63 -0.67 0.00 0.00 178.83 179.15 1qnn n LYS 59 N -3.59 0.97 -1.34 1.46 5.02 -0.64 -4.90 118.16 115.15 1qnn n LYS 59 Ca -0.00 -0.04 -0.29 0.00 -2.02 0.00 0.00 58.31 55.96 1qnn n LYS 59 Cb 0.68 -1.13 0.17 0.00 -0.02 0.00 0.00 35.03 34.73 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 -2.89 2.63 0.16 4.39 1.04 0.59 -5.08 113.70 114.55 1qnn s SER 60 Ca -0.02 0.93 -0.04 0.00 0.48 0.00 0.00 55.95 57.30 1qnn s SER 60 Cb 0.03 -1.45 -0.03 0.00 0.10 0.00 0.00 66.02 64.67 1qnn s SER 60 CO 0.22 -3.09 0.17 -1.61 0.98 0.00 0.00 173.24 169.90 1qnn s GLU 61 N -5.22 1.09 5.08 4.02 0.41 -1.26 -4.70 118.70 118.11 1qnn s GLU 61 Ca 0.66 -1.37 0.00 0.00 -0.41 0.00 0.00 54.97 53.85 1qnn s GLU 61 Cb -0.15 0.31 0.00 0.00 -1.78 0.00 0.00 34.13 32.51 1qnn s GLU 61 CO 0.55 -0.36 0.00 0.41 -0.49 0.00 0.00 175.26 175.38 1qnn n GLY 62 N -0.18 2.07 0.35 -1.39 0.00 -1.26 -2.93 105.19 101.84 1qnn n GLY 62 Ca -0.05 -0.50 0.09 0.00 0.00 0.00 0.00 46.02 45.57 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 0.72 0.93 -0.02 0.00 -2.00 -0.51 103.07 102.20 1qnn h GLY 63 Ca 0.00 -0.22 -0.05 0.00 0.00 0.00 0.00 47.33 47.06 1qnn h GLY 63 CO 0.00 0.15 0.05 -2.22 0.00 0.00 0.00 176.54 174.52 1qnn h ILE 64 N 0.54 1.24 -0.33 2.60 2.04 -1.93 -2.44 117.51 119.23 1qnn h ILE 64 Ca 0.28 -0.89 -0.05 0.00 1.00 0.00 0.00 64.86 65.20 1qnn h ILE 64 Cb 0.40 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 1qnn h ILE 64 CO -0.09 0.30 -0.00 0.15 0.00 0.00 0.00 178.15 178.51 1qnn h PHE 65 N 0.50 0.64 -0.60 1.37 3.57 -1.13 -0.87 116.94 120.43 1qnn h PHE 65 Ca 0.12 -0.11 0.07 0.00 3.53 0.00 0.00 57.97 61.58 1qnn h PHE 65 Cb 0.38 -0.17 -0.06 0.00 2.79 0.00 0.00 35.95 38.90 1qnn h PHE 65 CO 0.03 0.71 0.29 -0.91 -2.23 0.00 0.00 178.31 176.19 1qnn h ASN 66 N 0.39 0.38 0.06 0.41 2.35 -1.07 0.47 115.58 118.57 1qnn h ASN 66 Ca 0.09 0.05 -0.25 0.00 -0.55 0.00 0.00 56.30 55.64 1qnn h ASN 66 Cb 0.45 -0.01 0.02 0.00 0.05 0.00 0.00 38.32 38.82 1qnn h ASN 66 CO 0.02 0.24 -0.99 0.78 -1.65 0.00 0.00 177.43 175.83 1qnn h ASN 67 N 0.52 0.83 -0.38 5.81 2.35 -1.40 -2.11 115.58 121.21 1qnn h ASN 67 Ca 0.28 -0.65 -0.13 0.00 -0.55 0.00 0.00 56.30 55.25 1qnn h ASN 67 Cb 0.25 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.36 1qnn h ASN 67 CO -0.22 1.45 -0.29 0.00 -1.65 0.00 0.00 177.43 176.72 1qnn h ALA 68 N 0.50 0.54 -0.48 -0.83 0.00 -0.91 -0.74 119.26 117.35 1qnn h ALA 68 Ca -0.11 -0.41 -0.03 0.00 0.00 0.00 0.00 54.91 54.36 1qnn h ALA 68 Cb 1.63 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.28 1qnn h ALA 68 CO 0.19 0.57 0.18 0.78 0.00 0.00 0.00 179.25 180.98 1qnn h GLY 69 N 0.66 0.77 1.60 0.00 0.00 -0.09 -0.92 103.07 105.10 1qnn h GLY 69 Ca 0.07 -0.42 -0.09 0.00 0.00 0.00 0.00 47.33 46.89 1qnn h GLY 69 CO 0.08 0.40 -0.23 1.46 0.00 0.00 0.00 176.54 178.24 1qnn h GLN 70 N 0.63 0.46 0.08 4.80 1.08 -1.35 0.71 115.11 121.52 1qnn h GLN 70 Ca 0.16 -0.17 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1qnn h GLN 70 Cb 0.21 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.61 1qnn h GLN 70 CO -0.01 0.67 -0.04 1.15 -0.95 0.00 0.00 178.83 179.65 1qnn h THR 71 N 0.41 1.11 -0.26 -0.54 2.02 -0.73 -1.48 112.91 113.44 1qnn h THR 71 Ca 0.06 -0.66 0.00 0.00 0.77 0.00 0.00 66.41 66.59 1qnn h THR 71 Cb 0.63 1.53 -0.01 0.00 -1.74 0.00 0.00 68.15 68.56 1qnn h THR 71 CO 0.05 0.16 0.16 0.25 0.37 0.00 0.00 175.52 176.51 1qnn h LEU 72 N -0.40 0.30 -0.16 2.58 5.85 -1.08 -1.32 115.31 121.09 1qnn h LEU 72 Ca -0.01 -0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.73 1qnn h LEU 72 Cb 0.34 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.23 1qnn h LEU 72 CO 0.02 0.25 -0.32 0.78 -0.34 0.00 0.00 178.44 178.83 1qnn h ASN 73 N 0.34 -0.99 0.06 1.25 2.35 -0.79 -1.78 115.58 116.02 1qnn h ASN 73 Ca 0.09 0.15 -0.08 0.00 -0.55 0.00 0.00 56.30 55.91 1qnn h ASN 73 Cb -0.01 0.43 -0.01 0.00 0.05 0.00 0.00 38.32 38.78 1qnn h ASN 73 CO -0.02 -0.35 -0.26 0.45 -1.65 0.00 0.00 177.43 175.60 1qnn h HIS 74 N -0.37 0.36 -0.67 1.19 3.86 -1.18 0.49 115.15 118.83 1qnn h HIS 74 Ca 0.10 -0.07 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 1qnn h HIS 74 Cb 0.54 -0.09 -0.03 0.00 1.06 0.00 0.00 27.41 28.88 1qnn h HIS 74 CO -0.42 0.57 0.43 -0.91 0.86 0.00 0.00 177.93 178.46 1qnn h ASN 75 N 0.29 0.78 0.36 2.45 2.35 -0.79 0.91 115.58 121.94 1qnn h ASN 75 Ca 0.04 -0.04 -0.21 0.00 -0.55 0.00 0.00 56.30 55.55 1qnn h ASN 75 Cb 0.62 -0.20 -0.00 0.00 0.05 0.00 0.00 38.32 38.80 1qnn h ASN 75 CO 0.04 0.58 -0.86 -0.07 -1.65 0.00 0.00 177.43 175.48 1qnn h LEU 76 N 0.91 0.46 0.34 1.61 3.38 -1.06 -3.08 115.31 117.87 1qnn h LEU 76 Ca 0.24 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.85 1qnn h LEU 76 Cb -0.08 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.54 1qnn h LEU 76 CO -0.05 1.13 -0.16 0.22 0.09 0.00 0.00 178.44 179.66 1qnn h TYR 77 N 0.22 -0.42 -0.01 1.13 3.20 -0.48 -3.02 116.97 117.59 1qnn h TYR 77 Ca -0.06 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 61.75 1qnn h TYR 77 Cb 1.47 0.14 -0.01 0.00 1.54 0.00 0.00 36.73 39.87 1qnn h TYR 77 CO 0.05 -0.13 -0.23 0.74 -1.64 0.00 0.00 178.16 176.94 1qnn h PHE 78 N -0.69 0.02 -0.01 -3.82 0.05 -0.94 -2.98 116.94 108.58 1qnn h PHE 78 Ca -0.05 -0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.74 1qnn h PHE 78 Cb 0.48 -0.01 0.00 0.00 2.00 0.00 0.00 35.95 38.42 1qnn h PHE 78 CO 0.00 0.26 -0.12 0.25 -0.18 0.00 0.00 178.31 178.52 1qnn n THR 79 N -4.25 0.00 1.21 -1.55 -2.24 -1.16 -3.86 114.28 102.43 1qnn n THR 79 Ca -0.02 -0.16 0.13 0.00 -2.27 0.00 0.00 64.05 61.72 1qnn n THR 79 Cb 0.30 0.34 0.28 0.00 -2.10 0.00 0.00 70.33 69.14 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 -0.36 1.47 -4.10 -0.78 10.64 -1.13 -4.91 117.38 118.22 1qnn n GLN 80 Ca 0.16 -1.04 -0.30 0.00 -1.83 0.00 0.00 57.00 53.99 1qnn n GLN 80 Cb 0.33 -1.48 -0.07 0.00 -0.86 0.00 0.00 30.24 28.16 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 -2.25 3.07 -0.25 2.61 0.08 -1.25 -1.36 117.98 118.63 1qnn s PHE 81 Ca 0.28 0.02 -0.20 0.00 0.12 0.00 0.00 56.93 57.14 1qnn s PHE 81 Cb 0.20 -1.57 0.07 0.00 -0.57 0.00 0.00 43.02 41.14 1qnn s PHE 81 CO 0.43 0.50 0.65 1.03 -0.10 0.00 0.00 175.22 177.73 1qnn s ARG 82 N -2.32 0.73 0.84 0.44 1.81 -0.63 -4.83 118.95 114.99 1qnn s ARG 82 Ca 0.27 0.98 -0.10 0.00 -1.72 0.00 0.00 55.73 55.16 1qnn s ARG 82 Cb -0.12 0.29 0.10 0.00 -0.45 0.00 0.00 34.95 34.77 1qnn s ARG 82 CO 0.20 -0.11 1.11 -1.25 -0.68 0.00 0.00 175.30 174.57 1qnn s PRO 83 N 0.74 1.68 -1.46 3.54 0.04 -1.26 -3.60 135.00 134.67 1qnn s PRO 83 Ca -0.03 1.29 -0.09 0.00 0.04 0.00 0.00 61.00 62.21 1qnn s PRO 83 Cb -0.05 -1.82 0.03 0.00 0.04 0.00 0.00 34.50 32.70 1qnn s PRO 83 CO -0.05 -2.08 0.86 0.41 0.04 0.00 0.00 177.00 176.17 1qnn n GLY 84 N -0.64 -0.52 0.00 0.56 0.00 -1.26 -4.93 105.19 98.39 1qnn n GLY 84 Ca 0.10 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.30 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 -4.45 0.00 0.00 1.61 4.76 -1.24 -5.09 118.16 113.76 1qnn n LYS 85 Ca -0.03 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 1qnn n LYS 85 Cb 0.57 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.76 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 3.41 2.05 7.00 0.72 0.00 -0.03 -4.88 105.19 113.46 1qnn n GLY 86 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 0.25 3.41 -0.02 0.00 -1.26 -4.65 105.19 102.92 1qnn n GLY 87 Ca 0.00 -0.92 -0.22 0.00 0.00 0.00 0.00 46.02 44.87 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 -1.45 2.39 0.42 4.61 0.00 -1.26 -4.99 121.76 121.48 1qnn s ALA 88 Ca 0.00 -1.72 -0.23 0.00 0.00 0.00 0.00 51.96 50.01 1qnn s ALA 88 Cb 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 23.12 22.82 1qnn s ALA 88 CO 0.00 0.23 1.01 -1.25 0.00 0.00 0.00 175.76 175.75 1qnn s PRO 89 N -3.31 4.14 0.04 0.00 0.04 -1.26 -4.95 135.00 129.70 1qnn s PRO 89 Ca 0.24 1.36 0.00 0.00 0.04 0.00 0.00 61.00 62.64 1qnn s PRO 89 Cb -0.04 -2.38 0.00 0.00 0.04 0.00 0.00 34.50 32.12 1qnn s PRO 89 CO 0.11 -0.13 0.01 0.36 0.04 0.00 0.00 177.00 177.38 1qnn n LYS 90 N -0.35 1.78 0.00 4.56 2.85 -1.26 -4.41 118.16 121.34 1qnn n LYS 90 Ca 0.06 -0.24 0.00 0.00 -1.05 0.00 0.00 58.31 57.08 1qnn n LYS 90 Cb 0.51 0.05 0.00 0.00 -0.65 0.00 0.00 35.03 34.95 1qnn n LYS 90 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1qnn n GLY 91 N 4.58 1.08 0.42 2.58 0.00 -1.26 -1.55 105.19 111.04 1qnn n GLY 91 Ca -0.01 -0.55 -0.11 0.00 0.00 0.00 0.00 46.02 45.35 1qnn n GLY 91 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1qnn h LYS 92 N 0.00 -0.24 -0.30 1.61 3.64 -1.98 -0.18 116.57 119.12 1qnn h LYS 92 Ca 0.00 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1qnn h LYS 92 Cb 0.00 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1qnn h LYS 92 CO 0.00 -0.16 0.19 1.25 -2.27 0.00 0.00 179.45 178.46 1qnn h LEU 93 N -0.25 0.35 -1.10 5.20 5.85 -1.90 -2.07 115.31 121.39 1qnn h LEU 93 Ca 0.14 -0.04 0.13 0.00 0.84 0.00 0.00 57.88 58.94 1qnn h LEU 93 Cb 0.55 -0.09 -0.08 0.00 0.37 0.00 0.00 40.66 41.41 1qnn h LEU 93 CO -0.71 0.29 0.61 1.23 -0.34 0.00 0.00 178.44 179.52 1qnn h GLY 94 N 0.39 1.50 0.69 3.75 0.00 -0.51 -1.08 103.07 107.81 1qnn h GLY 94 Ca 0.11 -0.39 -0.05 0.00 0.00 0.00 0.00 47.33 47.00 1qnn h GLY 94 CO -0.02 0.14 -0.12 0.83 0.00 0.00 0.00 176.54 177.37 1qnn h GLU 95 N 0.90 0.28 -0.43 4.80 5.08 -0.70 -3.02 114.58 121.49 1qnn h GLU 95 Ca 0.48 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 1qnn h GLU 95 Cb 0.56 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.79 1qnn h GLU 95 CO -0.25 0.69 0.28 0.00 -1.00 0.00 0.00 179.01 178.74 1qnn h ALA 96 N 0.58 1.69 -0.44 3.43 0.00 -0.85 -1.19 119.26 122.49 1qnn h ALA 96 Ca 0.02 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 1qnn h ALA 96 Cb 0.64 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1qnn h ALA 96 CO 0.03 0.29 -0.17 0.82 0.00 0.00 0.00 179.25 180.22 1qnn h ILE 97 N 0.58 1.27 -0.24 0.00 2.04 -1.19 -0.45 117.51 119.51 1qnn h ILE 97 Ca 0.16 -1.28 -0.12 0.00 1.00 0.00 0.00 64.86 64.62 1qnn h ILE 97 Cb -0.06 1.11 -0.00 0.00 -0.74 0.00 0.00 36.82 37.13 1qnn h ILE 97 CO -0.03 0.44 -0.32 0.44 0.00 0.00 0.00 178.15 178.67 1qnn h ASP 98 N 0.74 0.70 -0.45 1.72 3.45 -1.26 0.16 116.42 121.48 1qnn h ASP 98 Ca 0.11 -0.50 -0.09 0.00 0.43 0.00 0.00 57.03 56.98 1qnn h ASP 98 Cb 0.69 -0.20 -0.01 0.00 -0.56 0.00 0.00 39.33 39.24 1qnn h ASP 98 CO 0.05 1.06 -0.06 0.50 -1.57 0.00 0.00 179.24 179.22 1qnn h LYS 99 N 0.36 0.84 0.00 3.56 3.64 -1.15 0.81 116.57 124.63 1qnn h LYS 99 Ca 0.03 -0.30 -0.11 0.00 -1.27 0.00 0.00 60.65 59.00 1qnn h LYS 99 Cb 0.90 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.64 1qnn h LYS 99 CO 0.08 0.92 -0.98 1.96 -2.27 0.00 0.00 179.45 179.16 1qnn h GLN 100 N 0.68 0.00 0.00 1.90 4.20 -1.12 -3.38 115.11 117.38 1qnn h GLN 100 Ca 0.12 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.83 1qnn h GLN 100 Cb 0.59 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.37 1qnn h GLN 100 CO 0.04 0.28 -0.25 1.19 -0.67 0.00 0.00 178.83 179.41 1qnn n PHE 101 N -2.96 0.00 0.00 2.96 3.72 0.55 -5.02 117.46 116.71 1qnn n PHE 101 Ca -0.04 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.36 1qnn n PHE 101 Cb 0.74 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 39.27 1qnn n PHE 101 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1qnn n GLY 102 N 1.24 3.02 3.56 1.37 0.00 0.28 -4.58 105.19 110.08 1qnn n GLY 102 Ca 0.00 -0.83 -0.06 0.00 0.00 0.00 0.00 46.02 45.13 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 -0.24 0.23 1.61 1.04 -1.25 -4.78 113.70 110.32 1qnn s SER 103 Ca 0.00 -0.00 -0.08 0.00 0.48 0.00 0.00 55.95 56.35 1qnn s SER 103 Cb 0.00 0.25 0.21 0.00 0.10 0.00 0.00 66.02 66.58 1qnn s SER 103 CO 0.00 -0.40 1.90 0.15 0.98 0.00 0.00 173.24 175.86 1qnn h PHE 104 N 2.00 1.15 -0.57 5.02 3.57 -1.92 -1.61 116.94 124.59 1qnn h PHE 104 Ca -0.15 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.33 1qnn h PHE 104 Cb 1.20 -0.39 -0.02 0.00 2.79 0.00 0.00 35.95 39.53 1qnn h PHE 104 CO 0.27 0.75 0.22 0.93 -2.23 0.00 0.00 178.31 178.25 1qnn h GLU 105 N 1.23 0.86 -0.66 1.11 3.07 -1.97 -0.12 114.58 118.09 1qnn h GLU 105 Ca 0.33 -0.16 -0.06 0.00 -0.50 0.00 0.00 59.36 58.96 1qnn h GLU 105 Cb -0.10 -0.14 -0.03 0.00 -0.84 0.00 0.00 28.75 27.64 1qnn h GLU 105 CO -0.07 0.74 0.16 -0.22 -1.40 0.00 0.00 179.01 178.22 1qnn h LYS 106 N 0.78 1.04 -0.56 2.33 1.63 -1.79 -2.56 116.57 117.45 1qnn h LYS 106 Ca 0.19 -0.24 -0.09 0.00 -0.85 0.00 0.00 60.65 59.66 1qnn h LYS 106 Cb 0.21 -0.14 -0.02 0.00 -0.60 0.00 0.00 32.23 31.68 1qnn h LYS 106 CO -0.01 0.93 -0.01 0.35 -3.45 0.00 0.00 179.45 177.25 1qnn h PHE 107 N 0.99 1.08 0.05 1.91 3.57 -0.93 -2.65 116.94 120.96 1qnn h PHE 107 Ca 0.21 -0.19 0.01 0.00 3.53 0.00 0.00 57.97 61.53 1qnn h PHE 107 Cb 0.35 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.80 1qnn h PHE 107 CO 0.03 0.98 -0.08 0.87 -2.23 0.00 0.00 178.31 177.87 1qnn h LYS 108 N 0.87 -0.16 -0.07 1.11 1.57 -0.73 -0.16 116.57 119.00 1qnn h LYS 108 Ca 0.16 0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.90 1qnn h LYS 108 Cb 0.55 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.89 1qnn h LYS 108 CO 0.03 -0.11 -0.19 1.05 -0.57 0.00 0.00 179.45 179.66 1qnn h GLU 109 N -0.17 0.11 -0.29 3.15 4.11 -1.45 0.24 114.58 120.29 1qnn h GLU 109 Ca 0.02 -0.03 -0.15 0.00 0.07 0.00 0.00 59.36 59.27 1qnn h GLU 109 Cb 0.18 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.41 1qnn h GLU 109 CO -0.05 0.31 -0.44 1.49 0.07 0.00 0.00 179.01 180.39 1qnn h GLU 110 N 0.11 0.72 -0.05 1.06 4.81 -1.09 -0.24 114.58 119.90 1qnn h GLU 110 Ca 0.02 -0.40 -0.01 0.00 -0.13 0.00 0.00 59.36 58.85 1qnn h GLU 110 Cb 0.41 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.81 1qnn h GLU 110 CO 0.03 1.02 0.01 0.35 -0.73 0.00 0.00 179.01 179.68 1qnn h PHE 111 N 0.58 0.09 -0.34 0.92 3.04 -0.10 -1.36 116.94 119.78 1qnn h PHE 111 Ca 0.04 -0.01 0.01 0.00 3.98 0.00 0.00 57.97 61.99 1qnn h PHE 111 Cb 0.99 -0.02 -0.02 0.00 2.56 0.00 0.00 35.95 39.46 1qnn h PHE 111 CO 0.05 0.31 0.20 -0.91 -2.02 0.00 0.00 178.31 175.94 1qnn h ASN 112 N -0.16 0.34 -0.95 0.41 2.35 -0.50 -0.86 115.58 116.22 1qnn h ASN 112 Ca 0.02 -0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.78 1qnn h ASN 112 Cb 0.27 -0.07 -0.05 0.00 0.05 0.00 0.00 38.32 38.52 1qnn h ASN 112 CO 0.00 0.24 0.63 0.74 -1.65 0.00 0.00 177.43 177.39 1qnn h THR 113 N 0.42 1.24 -0.72 2.81 2.02 -0.96 0.81 112.91 118.54 1qnn h THR 113 Ca 0.13 -0.44 -0.02 0.00 0.77 0.00 0.00 66.41 66.85 1qnn h THR 113 Cb -0.01 -0.15 -0.03 0.00 -1.74 0.00 0.00 68.15 66.21 1qnn h THR 113 CO -0.05 0.23 0.38 0.00 0.37 0.00 0.00 175.52 176.45 1qnn h ALA 114 N 1.35 0.92 -0.13 6.16 0.00 -0.70 -0.45 119.26 126.40 1qnn h ALA 114 Ca 0.35 -0.13 -0.15 0.00 0.00 0.00 0.00 54.91 54.98 1qnn h ALA 114 Cb -0.15 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.35 1qnn h ALA 114 CO -0.08 0.45 -0.57 0.78 0.00 0.00 0.00 179.25 179.84 1qnn h GLY 115 N 0.99 0.45 1.82 0.00 0.00 -0.42 -2.78 103.07 103.12 1qnn h GLY 115 Ca 0.25 -0.53 -0.19 0.00 0.00 0.00 0.00 47.33 46.86 1qnn h GLY 115 CO -0.04 0.47 -0.85 -0.84 0.00 0.00 0.00 176.54 175.29 1qnn h THR 116 N 0.31 1.50 -0.00 4.70 2.02 -0.57 -3.24 112.91 117.63 1qnn h THR 116 Ca 0.00 -2.60 0.00 0.00 0.77 0.00 0.00 66.41 64.58 1qnn h THR 116 Cb 1.09 2.44 0.00 0.00 -1.74 0.00 0.00 68.15 69.93 1qnn h THR 116 CO 0.10 0.76 -0.28 0.35 0.37 0.00 0.00 175.52 176.81 1qnn n THR 117 N -3.66 0.00 -2.11 3.16 -2.24 -0.20 -4.78 114.28 104.45 1qnn n THR 117 Ca -0.03 -0.04 -0.42 0.00 -2.27 0.00 0.00 64.05 61.29 1qnn n THR 117 Cb 0.79 0.09 -0.03 0.00 -2.10 0.00 0.00 70.33 69.09 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 -2.77 3.49 -0.02 3.22 0.20 -1.05 -4.94 118.68 116.81 1qnn s LEU 118 Ca 0.18 0.99 -0.30 0.00 0.69 0.00 0.00 54.13 55.70 1qnn s LEU 118 Cb 0.19 -3.35 -0.04 0.00 -0.43 0.00 0.00 46.19 42.56 1qnn s LEU 118 CO 0.58 -1.74 1.22 0.12 -0.29 0.00 0.00 176.35 176.24 1qnn s PHE 119 N 6.82 3.22 0.00 5.38 5.36 -1.26 -4.80 117.98 132.70 1qnn s PHE 119 Ca 0.72 1.19 0.00 0.00 -0.96 0.00 0.00 56.93 57.88 1qnn s PHE 119 Cb -0.18 -3.45 0.00 0.00 -0.34 0.00 0.00 43.02 39.05 1qnn s PHE 119 CO 0.31 -1.43 0.00 0.41 -1.46 0.00 0.00 175.22 173.05 1qnn n GLY 120 N 3.35 -0.40 3.86 13.12 0.00 -1.26 -4.91 105.19 118.95 1qnn n GLY 120 Ca 0.11 -1.45 -0.33 0.00 0.00 0.00 0.00 46.02 44.35 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 6.70 0.00 1.61 0.01 -1.26 -4.78 113.70 111.98 1qnn s SER 121 Ca 0.00 1.06 0.00 0.00 1.31 0.00 0.00 55.95 58.32 1qnn s SER 121 Cb 0.00 -2.28 0.00 0.00 0.21 0.00 0.00 66.02 63.95 1qnn s SER 121 CO 0.00 -0.09 0.00 0.61 0.41 0.00 0.00 173.24 174.17 1qnn n GLY 122 N -0.09 -0.97 2.97 3.44 0.00 -1.26 -1.06 105.19 108.22 1qnn n GLY 122 Ca 0.01 -1.04 -0.10 0.00 0.00 0.00 0.00 46.02 44.89 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 0.25 -0.18 1.61 0.52 0.17 -1.35 118.94 116.96 1qnn s TRP 123 Ca 0.00 -0.43 -0.02 0.00 0.02 0.00 0.00 56.10 55.67 1qnn s TRP 123 Cb 0.00 -0.18 -0.01 0.00 -1.15 0.00 0.00 33.47 32.13 1qnn s TRP 123 CO 0.00 -0.15 -0.09 0.54 0.02 0.00 0.00 176.95 177.27 1qnn s VAL 124 N -1.19 3.16 -0.03 4.03 0.11 -0.81 0.30 120.40 125.98 1qnn s VAL 124 Ca -0.13 -0.59 0.07 0.00 -2.93 0.00 0.00 61.98 58.41 1qnn s VAL 124 Cb -0.08 -2.39 -0.02 0.00 -1.53 0.00 0.00 36.38 32.36 1qnn s VAL 124 CO -0.01 0.48 -0.25 0.26 -3.33 0.00 0.00 175.10 172.25 1qnn s TRP 125 N 0.98 2.38 -0.28 1.54 0.52 0.74 -1.04 118.94 123.78 1qnn s TRP 125 Ca -0.01 -0.43 -0.11 0.00 0.02 0.00 0.00 56.10 55.57 1qnn s TRP 125 Cb -0.15 -1.52 -0.05 0.00 -1.15 0.00 0.00 33.47 30.60 1qnn s TRP 125 CO -0.01 -0.03 0.19 -1.17 0.02 0.00 0.00 176.95 175.96 1qnn s LEU 126 N -0.59 4.02 0.29 2.99 2.96 0.13 -0.04 118.68 128.44 1qnn s LEU 126 Ca 0.09 -0.05 0.04 0.00 -0.22 0.00 0.00 54.13 53.99 1qnn s LEU 126 Cb -0.10 -2.11 -0.06 0.00 0.50 0.00 0.00 46.19 44.42 1qnn s LEU 126 CO -0.01 -0.06 0.03 0.00 -1.32 0.00 0.00 176.35 174.99 1qnn s ALA 127 N 1.75 2.15 0.03 5.97 0.00 -0.42 -0.37 121.76 130.87 1qnn s ALA 127 Ca 0.07 -1.95 -0.03 0.00 0.00 0.00 0.00 51.96 50.05 1qnn s ALA 127 Cb -0.16 0.60 -0.02 0.00 0.00 0.00 0.00 23.12 23.54 1qnn s ALA 127 CO 0.11 -0.28 0.04 -1.54 0.00 0.00 0.00 175.76 174.09 1qnn s SER 128 N -3.42 0.21 0.59 0.00 1.04 -0.57 -1.21 113.70 110.34 1qnn s SER 128 Ca 0.34 -0.52 0.06 0.00 0.48 0.00 0.00 55.95 56.31 1qnn s SER 128 Cb 0.07 0.17 0.10 0.00 0.10 0.00 0.00 66.02 66.47 1qnn s SER 128 CO 0.13 -0.42 0.79 -0.90 0.98 0.00 0.00 173.24 173.82 1qnn n ASP 129 N 1.11 1.70 0.03 7.02 5.68 -0.68 -0.16 116.55 131.25 1qnn n ASP 129 Ca -0.21 -2.28 0.21 0.00 -0.50 0.00 0.00 54.79 52.00 1qnn n ASP 129 Cb 0.57 -0.45 0.73 0.00 -1.14 0.00 0.00 41.12 40.82 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 -0.09 2.34 -0.01 2.12 0.00 -1.92 -0.04 119.26 121.67 1qnn h ALA 130 Ca -0.26 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1qnn h ALA 130 Cb 1.13 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.95 1qnn h ALA 130 CO 0.34 -0.66 -0.14 0.09 0.00 0.00 0.00 179.25 178.88 1qnn n ASN 131 N -4.10 0.90 0.00 0.00 5.03 -1.26 -4.91 115.26 110.91 1qnn n ASN 131 Ca 0.09 -0.93 0.00 0.00 0.87 0.00 0.00 54.58 54.61 1qnn n ASN 131 Cb 0.61 0.03 0.00 0.00 -1.02 0.00 0.00 39.78 39.41 1qnn n ASN 131 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1qnn n GLY 132 N 1.27 0.77 3.69 7.41 0.00 -0.03 -5.03 105.19 113.27 1qnn n GLY 132 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.60 4.30 0.10 1.61 2.20 -1.26 -4.75 119.74 121.33 1qnn s LYS 133 Ca 0.00 1.88 -0.14 0.00 -0.36 0.00 0.00 55.97 57.35 1qnn s LYS 133 Cb 0.00 -3.57 -0.06 0.00 -1.51 0.00 0.00 37.83 32.68 1qnn s LYS 133 CO 0.00 -0.54 0.50 -0.51 -0.36 0.00 0.00 175.35 174.44 1qnn s LEU 134 N 2.37 4.40 0.06 5.43 1.43 -1.26 -1.69 118.68 129.40 1qnn s LEU 134 Ca 0.61 1.04 -0.07 0.00 -1.03 0.00 0.00 54.13 54.68 1qnn s LEU 134 Cb -0.29 -3.04 -0.01 0.00 0.03 0.00 0.00 46.19 42.88 1qnn s LEU 134 CO 0.25 0.18 0.15 -0.94 0.23 0.00 0.00 176.35 176.22 1qnn s SER 135 N -1.51 0.14 -0.25 2.29 1.04 -0.35 -4.99 113.70 110.06 1qnn s SER 135 Ca 0.33 -0.55 -0.06 0.00 0.48 0.00 0.00 55.95 56.15 1qnn s SER 135 Cb -0.16 0.28 -0.02 0.00 0.10 0.00 0.00 66.02 66.23 1qnn s SER 135 CO 0.18 -0.60 0.03 -0.63 0.98 0.00 0.00 173.24 173.20 1qnn s ILE 136 N -3.10 3.94 -0.19 -1.02 1.01 -1.26 -1.30 121.20 119.29 1qnn s ILE 136 Ca -0.01 -0.36 -0.05 0.00 0.00 0.00 0.00 60.65 60.23 1qnn s ILE 136 Cb 0.02 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.60 1qnn s ILE 136 CO -0.07 0.33 0.00 -1.61 0.00 0.00 0.00 174.94 173.60 1qnn s GLU 137 N 1.55 3.67 -0.44 2.79 0.41 0.94 -4.95 118.70 122.67 1qnn s GLU 137 Ca 0.06 -0.50 -0.18 0.00 -0.41 0.00 0.00 54.97 53.94 1qnn s GLU 137 Cb -0.15 -3.08 0.03 0.00 -1.78 0.00 0.00 34.13 29.15 1qnn s GLU 137 CO 0.01 0.07 0.51 0.15 -0.49 0.00 0.00 175.26 175.51 1qnn s LYS 138 N 0.85 3.13 -0.38 1.61 1.02 -1.26 -0.19 119.74 124.53 1qnn s LYS 138 Ca 0.01 -0.73 -0.08 0.00 0.02 0.00 0.00 55.97 55.18 1qnn s LYS 138 Cb -0.14 -4.00 0.05 0.00 -0.52 0.00 0.00 37.83 33.23 1qnn s LYS 138 CO 0.02 -0.96 0.19 -1.21 -0.92 0.00 0.00 175.35 172.47 1qnn s GLU 139 N 2.34 2.63 0.44 1.68 0.41 0.15 -4.98 118.70 121.36 1qnn s GLU 139 Ca 0.14 -1.29 -0.25 0.00 -0.41 0.00 0.00 54.97 53.17 1qnn s GLU 139 Cb -0.17 -3.64 -0.08 0.00 -1.78 0.00 0.00 34.13 28.46 1qnn s GLU 139 CO 0.14 -0.80 1.27 -1.25 -0.49 0.00 0.00 175.26 174.13 1qnn s PRO 140 N 1.43 3.79 4.21 0.39 0.04 -1.26 0.42 135.00 144.02 1qnn s PRO 140 Ca 0.01 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.10 1qnn s PRO 140 Cb -0.21 -2.59 0.00 0.00 0.04 0.00 0.00 34.50 31.74 1qnn s PRO 140 CO 0.03 -0.60 0.00 0.09 0.04 0.00 0.00 177.00 176.56 1qnn n ASN 141 N -0.21 0.00 -1.04 6.66 3.02 -0.22 -1.98 115.26 121.49 1qnn n ASN 141 Ca 0.06 0.00 0.11 0.00 -0.03 0.00 0.00 54.58 54.71 1qnn n ASN 141 Cb 0.45 0.00 0.27 0.00 -0.61 0.00 0.00 39.78 39.89 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 9.29 2.43 -1.66 5.41 0.00 -1.26 -4.26 120.51 130.46 1qnn n ALA 142 Ca 0.00 -0.95 -0.38 0.00 0.00 0.00 0.00 53.44 52.10 1qnn n ALA 142 Cb 0.00 -0.95 0.05 0.00 0.00 0.00 0.00 19.45 18.55 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 1.43 0.04 3.20 0.00 0.00 -0.84 -4.15 105.19 104.87 1qnn n GLY 143 Ca 0.19 -0.07 -0.12 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.12 -0.37 0.65 1.61 2.47 -1.26 -4.82 114.94 112.09 1qnn s ASN 144 Ca 0.74 0.69 0.32 0.00 0.42 0.00 0.00 52.86 55.04 1qnn s ASN 144 Cb -0.43 0.65 1.77 0.00 -1.45 0.00 0.00 41.25 41.80 1qnn s ASN 144 CO 0.48 -0.14 2.03 -0.65 -3.72 0.00 0.00 177.10 175.10 1qnn h PRO 145 N 6.21 0.00 0.00 0.43 0.11 -1.97 -2.10 132.00 134.68 1qnn h PRO 145 Ca -0.31 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.80 1qnn h PRO 145 Cb 1.18 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 1qnn h PRO 145 CO 0.31 0.00 -0.02 -0.39 -0.21 0.00 0.00 178.00 177.69 1qnn h VAL 146 N 0.00 0.42 0.00 3.15 -1.51 -1.93 0.18 116.25 116.56 1qnn h VAL 146 Ca 0.03 -0.09 -0.02 0.00 -1.23 0.00 0.00 66.70 65.39 1qnn h VAL 146 Cb 0.56 1.06 -0.00 0.00 -2.13 0.00 0.00 31.29 30.78 1qnn h VAL 146 CO -0.00 0.02 -0.09 -0.09 -1.23 0.00 0.00 177.57 176.18 1qnn h ARG 147 N 0.00 0.00 -0.70 5.19 2.43 -1.64 -0.76 114.38 118.91 1qnn h ARG 147 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1qnn h ARG 147 Cb 0.06 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.61 1qnn h ARG 147 CO 0.00 0.09 0.00 1.63 -1.51 0.00 0.00 179.97 180.18 1qnn n LYS 148 N -3.38 2.71 -1.03 0.20 4.01 0.55 -4.92 118.16 116.30 1qnn n LYS 148 Ca -0.01 -2.62 -0.01 0.00 -0.51 0.00 0.00 58.31 55.16 1qnn n LYS 148 Cb 0.26 -1.56 -0.00 0.00 -0.51 0.00 0.00 35.03 33.22 1qnn n LYS 148 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1qnn n GLY 149 N 1.62 0.49 3.95 0.72 0.00 -0.29 -5.02 105.19 106.66 1qnn n GLY 149 Ca 0.24 -0.30 -0.23 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.25 3.58 -0.33 0.99 1.43 -0.74 -4.80 118.68 118.57 1qnn s LEU 150 Ca 0.00 0.26 -0.10 0.00 -1.03 0.00 0.00 54.13 53.25 1qnn s LEU 150 Cb 0.00 -3.13 0.00 0.00 0.03 0.00 0.00 46.19 43.09 1qnn s LEU 150 CO 0.00 -0.78 0.18 0.21 0.23 0.00 0.00 176.35 176.19 1qnn s ASN 151 N -4.25 5.67 -0.11 2.29 2.47 0.78 -3.55 114.94 118.24 1qnn s ASN 151 Ca 0.50 -0.65 -0.30 0.00 0.42 0.00 0.00 52.86 52.84 1qnn s ASN 151 Cb -0.10 -2.03 -0.03 0.00 -1.45 0.00 0.00 41.25 37.64 1qnn s ASN 151 CO 0.38 -0.26 1.34 -2.16 -3.72 0.00 0.00 177.10 172.69 1qnn s PRO 152 N 1.61 4.25 -0.22 0.43 0.04 -1.26 -1.51 135.00 138.33 1qnn s PRO 152 Ca 0.04 1.80 -0.15 0.00 0.04 0.00 0.00 61.00 62.72 1qnn s PRO 152 Cb -0.18 -3.75 -0.09 0.00 0.04 0.00 0.00 34.50 30.52 1qnn s PRO 152 CO 0.07 -0.68 -0.34 1.28 0.04 0.00 0.00 177.00 177.37 1qnn n LEU 153 N 6.36 1.90 -3.83 -3.56 4.77 0.50 -4.99 117.00 118.15 1qnn n LEU 153 Ca 0.14 0.33 -0.19 0.00 -0.03 0.00 0.00 56.01 56.26 1qnn n LEU 153 Cb 0.44 -0.76 -0.16 0.00 -2.33 0.00 0.00 43.42 40.61 1qnn n LEU 153 CO 0.57 0.18 -0.38 -0.22 -1.33 0.00 0.00 177.39 176.21 1qnn s LEU 154 N -7.64 1.09 -0.04 2.23 2.96 -1.02 -4.83 118.68 111.43 1qnn s LEU 154 Ca -0.33 -0.06 0.03 0.00 -0.22 0.00 0.00 54.13 53.55 1qnn s LEU 154 Cb 0.10 -0.32 0.00 0.00 0.50 0.00 0.00 46.19 46.46 1qnn s LEU 154 CO 0.45 -0.11 -0.13 -0.83 -1.32 0.00 0.00 176.35 174.41 1qnn s GLY 155 N 1.18 0.73 -0.15 7.98 0.00 -1.26 0.22 107.32 116.01 1qnn s GLY 155 Ca -0.07 -0.49 -0.02 0.00 0.00 0.00 0.00 44.72 44.13 1qnn s GLY 155 CO -0.02 -0.18 -0.08 -1.36 0.00 0.00 0.00 173.10 171.47 1qnn s PHE 156 N 0.17 2.93 -0.23 1.90 0.08 -0.21 -4.80 117.98 117.83 1qnn s PHE 156 Ca -0.04 -0.51 -0.25 0.00 0.12 0.00 0.00 56.93 56.25 1qnn s PHE 156 Cb -0.11 -1.93 -0.00 0.00 -0.57 0.00 0.00 43.02 40.41 1qnn s PHE 156 CO 0.01 -0.17 0.85 0.34 -0.10 0.00 0.00 175.22 176.16 1qnn s ASP 157 N 0.48 6.87 -0.11 1.36 -1.08 -1.26 -1.92 116.67 121.01 1qnn s ASP 157 Ca -0.06 1.08 0.14 0.00 -0.52 0.00 0.00 52.55 53.20 1qnn s ASP 157 Cb -0.15 -2.45 0.47 0.00 -1.46 0.00 0.00 42.92 39.33 1qnn s ASP 157 CO 0.03 -0.51 1.38 1.33 0.52 0.00 0.00 175.17 177.92 1qnn n VAL 158 N 5.20 1.77 -2.20 1.11 0.24 -0.45 -4.82 118.33 119.16 1qnn n VAL 158 Ca 0.06 -1.47 -0.41 0.00 -2.04 0.00 0.00 64.34 60.48 1qnn n VAL 158 Cb 0.48 0.07 -0.03 0.00 -1.47 0.00 0.00 33.84 32.89 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 -2.04 3.18 0.57 6.34 0.52 -1.22 -4.42 118.94 121.86 1qnn s TRP 159 Ca 0.36 1.47 0.26 0.00 0.02 0.00 0.00 56.10 58.21 1qnn s TRP 159 Cb 0.26 -3.59 1.53 0.00 -1.15 0.00 0.00 33.47 30.52 1qnn s TRP 159 CO 0.13 -1.57 2.06 0.93 0.02 0.00 0.00 176.95 178.52 1qnn h GLU 160 N 3.58 0.00 0.00 4.98 5.08 -1.92 -1.52 114.58 124.78 1qnn h GLU 160 Ca -0.48 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 1qnn h GLU 160 Cb 1.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1qnn h GLU 160 CO 0.66 0.00 0.00 1.12 -1.00 0.00 0.00 179.01 179.79 1qnn h HIS 161 N 0.00 0.00 0.00 4.33 2.07 -1.97 1.00 115.15 120.57 1qnn h HIS 161 Ca 0.13 0.00 -0.07 0.00 -2.85 0.00 0.00 60.37 57.58 1qnn h HIS 161 Cb 0.64 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.61 1qnn h HIS 161 CO 0.00 0.00 -0.34 0.00 -3.07 0.00 0.00 177.93 174.52 1qnn h ALA 162 N 2.05 1.09 0.00 6.11 0.00 -1.59 -3.38 119.26 123.55 1qnn h ALA 162 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1qnn h ALA 162 Cb 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1qnn h ALA 162 CO 0.00 0.42 0.00 2.48 0.00 0.00 0.00 179.25 182.15 1qnn n TYR 163 N -3.63 0.00 -0.33 0.00 0.18 -0.89 -4.95 117.16 107.54 1qnn n TYR 163 Ca -0.01 0.00 -0.02 0.00 1.88 0.00 0.00 57.90 59.76 1qnn n TYR 163 Cb 0.45 0.00 0.11 0.00 -0.38 0.00 0.00 39.34 39.52 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 1.08 0.00 -3.48 3.20 -1.01 0.96 116.97 117.72 1qnn h TYR 164 Ca 0.00 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.89 1qnn h TYR 164 Cb 0.34 -0.36 -0.00 0.00 1.54 0.00 0.00 36.73 38.25 1qnn h TYR 164 CO 0.00 0.63 -0.06 -0.07 -1.64 0.00 0.00 178.16 177.03 1qnn h LEU 165 N 1.13 0.00 0.00 2.82 3.38 -1.87 0.91 115.31 121.68 1qnn h LEU 165 Ca 0.35 0.00 -0.40 0.00 0.09 0.00 0.00 57.88 57.92 1qnn h LEU 165 Cb -0.02 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.66 1qnn h LEU 165 CO -0.11 0.06 -2.42 0.41 0.09 0.00 0.00 178.44 176.47 1qnn n THR 166 N -4.42 1.42 0.59 0.22 -1.04 -1.11 -4.73 114.28 105.21 1qnn n THR 166 Ca -0.03 -0.47 0.08 0.00 -2.04 0.00 0.00 64.05 61.60 1qnn n THR 166 Cb 0.14 -1.56 -0.11 0.00 -1.82 0.00 0.00 70.33 66.98 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 -3.60 0.00 0.00 -1.42 4.01 0.31 -5.05 117.16 111.42 1qnn n TYR 167 Ca -0.47 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.27 1qnn n TYR 167 Cb 0.92 -0.11 0.00 0.00 -0.31 0.00 0.00 39.34 39.84 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 -1.60 0.00 0.00 -0.72 3.00 0.31 -0.78 117.38 117.59 1qnn n GLN 168 Ca 0.01 0.00 0.12 0.00 -0.01 0.00 0.00 57.00 57.12 1qnn n GLN 168 Cb 0.32 0.00 0.53 0.00 0.00 0.00 0.00 30.24 31.09 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 6.13 0.00 -3.60 1.08 0.23 -1.26 -4.43 115.26 113.41 1qnn n ASN 169 Ca 0.00 0.40 -0.41 0.00 -0.53 0.00 0.00 54.58 54.04 1qnn n ASN 169 Cb 0.00 -0.46 -0.01 0.00 -2.08 0.00 0.00 39.78 37.23 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 -1.46 3.45 -0.35 -3.83 1.74 0.04 -4.71 116.66 111.54 1qnn n ARG 170 Ca 0.07 -2.74 -0.03 0.00 -0.77 0.00 0.00 57.85 54.37 1qnn n ARG 170 Cb 0.26 -3.00 0.10 0.00 -1.02 0.00 0.00 32.46 28.80 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 5.49 1.24 -0.65 5.56 2.43 -1.84 -2.60 114.38 124.01 1qnn h ARG 171 Ca 0.65 -0.09 0.07 0.00 -0.81 0.00 0.00 59.98 59.80 1qnn h ARG 171 Cb 0.49 -0.27 -0.06 0.00 -0.42 0.00 0.00 29.97 29.71 1qnn h ARG 171 CO 1.77 0.85 0.33 0.00 -1.51 0.00 0.00 179.97 181.41 1qnn h ALA 172 N 1.32 0.88 -0.47 2.80 0.00 -1.96 -1.13 119.26 120.70 1qnn h ALA 172 Ca 0.34 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 55.21 1qnn h ALA 172 Cb -0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1qnn h ALA 172 CO -0.07 -0.03 -0.00 -0.44 0.00 0.00 0.00 179.25 178.71 1qnn h ASP 173 N 0.60 0.75 -0.21 0.00 3.32 -1.87 -2.46 116.42 116.54 1qnn h ASP 173 Ca 0.31 -0.18 -0.02 0.00 0.02 0.00 0.00 57.03 57.16 1qnn h ASP 173 Cb 0.26 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.60 1qnn h ASP 173 CO -0.22 0.82 0.05 -0.74 -1.72 0.00 0.00 179.24 177.43 1qnn h HIS 174 N 0.73 0.36 -0.84 4.55 2.76 -1.08 -1.99 115.15 119.64 1qnn h HIS 174 Ca 0.14 -0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.27 1qnn h HIS 174 Cb 0.45 -0.10 -0.04 0.00 1.55 0.00 0.00 27.41 29.26 1qnn h HIS 174 CO 0.02 0.45 0.51 -0.07 -1.30 0.00 0.00 177.93 177.54 1qnn h LEU 175 N 0.16 1.01 -0.94 0.26 3.38 -1.07 -0.84 115.31 117.27 1qnn h LEU 175 Ca 0.07 -0.06 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 1qnn h LEU 175 Cb 0.27 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1qnn h LEU 175 CO 0.00 0.77 -0.47 0.07 0.09 0.00 0.00 178.44 178.90 1qnn h LYS 176 N 1.15 0.00 0.00 1.13 2.10 -1.39 -3.07 116.57 116.49 1qnn h LYS 176 Ca 0.30 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.85 1qnn h LYS 176 Cb -0.05 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.27 1qnn h LYS 176 CO -0.06 0.47 -0.48 -0.44 -2.00 0.00 0.00 179.45 176.94 1qnn h ASP 177 N 0.00 0.00 0.07 7.07 3.32 -0.57 -3.31 116.42 123.00 1qnn h ASP 177 Ca -0.00 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1qnn h ASP 177 Cb 0.93 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.48 1qnn h ASP 177 CO 0.06 0.48 -0.05 -0.07 -1.72 0.00 0.00 179.24 177.95 1qnn h LEU 178 N 0.00 0.00 -2.20 1.55 3.38 -1.08 -2.61 115.31 114.35 1qnn h LEU 178 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1qnn h LEU 178 Cb 1.26 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.01 1qnn h LEU 178 CO 0.06 0.05 -0.02 -0.50 0.09 0.00 0.00 178.44 178.12 1qnn h TRP 179 N 0.00 0.00 0.00 1.13 4.06 -1.71 -2.17 115.95 117.26 1qnn h TRP 179 Ca -0.00 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.95 1qnn h TRP 179 Cb 0.09 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.25 1qnn h TRP 179 CO 0.00 0.02 0.00 0.66 -3.56 0.00 0.00 178.44 175.56 1qnn h SER 180 N 0.00 0.00 -0.02 -3.49 4.64 -1.72 -2.93 113.55 110.03 1qnn h SER 180 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1qnn h SER 180 Cb 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1qnn h SER 180 CO 0.00 0.00 0.00 2.30 -0.87 0.00 0.00 176.83 178.26 1qnn n ILE 181 N -2.35 1.52 -2.80 0.95 -5.35 -0.82 -3.41 119.36 107.11 1qnn n ILE 181 Ca 0.01 -1.70 -0.42 0.00 -0.27 0.00 0.00 62.75 60.37 1qnn n ILE 181 Cb 0.19 0.08 -0.03 0.00 -1.74 0.00 0.00 39.64 38.13 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 -2.07 4.88 -0.60 7.28 1.01 -1.11 -1.61 120.40 128.18 1qnn s VAL 182 Ca 0.19 1.86 -0.18 0.00 0.00 0.00 0.00 61.98 63.85 1qnn s VAL 182 Cb 0.17 -4.23 0.11 0.00 0.00 0.00 0.00 36.38 32.42 1qnn s VAL 182 CO 0.02 0.10 0.69 -0.62 0.00 0.00 0.00 175.10 175.29 1qnn s ASP 183 N 1.03 6.20 0.46 3.32 3.68 -0.46 -0.85 116.67 130.05 1qnn s ASP 183 Ca 0.46 -1.51 0.32 0.00 2.13 0.00 0.00 52.55 53.94 1qnn s ASP 183 Cb -0.19 -2.29 1.44 0.00 -1.45 0.00 0.00 42.92 40.44 1qnn s ASP 183 CO 0.20 -1.08 1.94 -0.50 0.13 0.00 0.00 175.17 175.87 1qnn h TRP 184 N 9.12 0.00 -0.19 -5.34 4.06 -1.85 -2.13 115.95 119.62 1qnn h TRP 184 Ca -0.28 0.00 -0.13 0.00 2.06 0.00 0.00 58.89 60.54 1qnn h TRP 184 Cb 1.09 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.24 1qnn h TRP 184 CO 0.83 0.00 -0.43 -0.44 -3.56 0.00 0.00 178.44 174.84 1qnn h ASP 185 N 0.00 0.47 0.01 -3.49 3.32 -1.96 0.33 116.42 115.09 1qnn h ASP 185 Ca 0.00 -0.21 -0.23 0.00 0.02 0.00 0.00 57.03 56.61 1qnn h ASP 185 Cb 0.31 -0.13 0.02 0.00 0.22 0.00 0.00 39.33 39.75 1qnn h ASP 185 CO 0.00 0.84 -0.90 0.40 -1.72 0.00 0.00 179.24 177.86 1qnn h ILE 186 N 0.36 1.33 -0.45 0.35 2.04 -1.76 -2.99 117.51 116.39 1qnn h ILE 186 Ca 0.03 -2.20 -0.11 0.00 1.00 0.00 0.00 64.86 63.58 1qnn h ILE 186 Cb 0.90 2.48 -0.01 0.00 -0.74 0.00 0.00 36.82 39.44 1qnn h ILE 186 CO 0.08 0.67 -0.14 0.58 0.00 0.00 0.00 178.15 179.34 1qnn h VAL 187 N 0.21 1.27 -0.58 1.67 2.07 -1.28 -2.86 116.25 116.76 1qnn h VAL 187 Ca -0.11 -1.27 0.00 0.00 0.82 0.00 0.00 66.70 66.14 1qnn h VAL 187 Cb 1.58 1.15 -0.03 0.00 -1.52 0.00 0.00 31.29 32.47 1qnn h VAL 187 CO 0.18 0.43 0.38 -0.33 0.02 0.00 0.00 177.57 178.25 1qnn h GLU 188 N 0.72 0.76 0.00 1.57 5.08 -0.43 -1.02 114.58 121.27 1qnn h GLU 188 Ca 0.11 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1qnn h GLU 188 Cb 0.69 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1qnn h GLU 188 CO 0.05 0.51 0.00 -1.13 -1.00 0.00 0.00 179.01 177.44 1qnn n SER 189 N -4.44 0.17 0.05 1.42 3.41 -1.09 -1.85 113.62 111.29 1qnn n SER 189 Ca 0.06 0.54 0.12 0.00 -0.26 0.00 0.00 58.87 59.33 1qnn n SER 189 Cb 0.05 -0.58 0.13 0.00 -0.26 0.00 0.00 64.21 63.55 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 -1.69 0.28 0.00 4.33 1.74 -0.39 -5.11 116.66 115.82 1qnn n ARG 190 Ca 0.03 0.06 0.15 0.00 -0.77 0.00 0.00 57.85 57.32 1qnn n ARG 190 Cb 0.19 -1.65 0.75 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