#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qrr s ILE 3 N 0.00 1.26 0.42 -1.33 -1.09 -1.26 -5.08 121.20 114.12 2qrr s ILE 3 Ca 0.00 -0.53 -0.26 0.00 -2.23 0.00 0.00 60.65 57.62 2qrr s ILE 3 Cb 0.00 -1.15 -0.10 0.00 -1.58 0.00 0.00 42.46 39.63 2qrr s ILE 3 CO 0.00 0.39 1.46 -2.65 -1.23 0.00 0.00 174.94 172.91 2qrr n PRO 4 N 3.94 2.45 0.23 2.79 -0.02 -1.26 -4.74 135.00 138.38 2qrr n PRO 4 Ca -0.21 0.86 0.07 0.00 -2.02 0.00 0.00 63.50 62.21 2qrr n PRO 4 Cb 0.52 -2.65 0.56 0.00 -0.02 0.00 0.00 33.50 31.91 2qrr n PRO 4 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 2qrr h GLU 5 N 2.58 0.00 0.00 -0.52 4.11 -2.00 -0.70 114.58 118.06 2qrr h GLU 5 Ca -0.51 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 58.79 2qrr h GLU 5 Cb 1.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.49 2qrr h GLU 5 CO 0.62 0.18 -0.65 0.38 0.07 0.00 0.00 179.01 179.62 2qrr h ASP 6 N 0.00 0.00 -0.03 3.06 -0.00 -2.00 -1.94 116.42 115.51 2qrr h ASP 6 Ca -0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 57.03 56.87 2qrr h ASP 6 Cb 0.36 0.00 0.01 0.00 -0.00 0.00 0.00 39.33 39.70 2qrr h ASP 6 CO 0.02 0.65 -0.59 1.88 -0.00 0.00 0.00 179.24 181.20 2qrr h TYR 7 N 0.00 0.64 -0.61 4.15 -1.99 -1.55 -3.25 116.97 114.37 2qrr h TYR 7 Ca -0.01 -0.33 0.12 0.00 2.00 0.00 0.00 58.73 60.51 2qrr h TYR 7 Cb 1.29 -0.08 -0.12 0.00 2.00 0.00 0.00 36.73 39.82 2qrr h TYR 7 CO 0.00 1.14 -0.26 1.96 -0.00 0.00 0.00 178.16 181.00 2qrr h GLN 8 N -0.03 -0.10 -0.10 4.88 4.20 -1.18 -0.18 115.11 122.61 2qrr h GLN 8 Ca -0.07 0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.68 2qrr h GLN 8 Cb 1.28 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 29.08 2qrr h GLN 8 CO 0.12 -0.06 0.10 0.00 -0.67 0.00 0.00 178.83 178.31 2qrr h ALA 9 N 1.27 1.80 -0.02 3.87 0.00 -1.43 -0.10 119.26 124.66 2qrr h ALA 9 Ca 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2qrr h ALA 9 Cb 0.52 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.32 2qrr h ALA 9 CO -0.67 -0.15 -0.28 0.54 0.00 0.00 0.00 179.25 178.69 2qrr n ARG 10 N -4.04 1.66 -2.78 0.00 1.74 -0.60 -4.96 116.66 107.69 2qrr n ARG 10 Ca -0.00 -1.36 -0.42 0.00 -0.77 0.00 0.00 57.85 55.29 2qrr n ARG 10 Cb 0.20 -1.46 -0.03 0.00 -1.02 0.00 0.00 32.46 30.15 2qrr n ARG 10 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 2qrr s LEU 11 N -2.25 4.13 0.13 0.55 2.96 -0.05 -1.61 118.68 122.53 2qrr s LEU 11 Ca 0.22 1.26 0.07 0.00 -0.22 0.00 0.00 54.13 55.46 2qrr s LEU 11 Cb 0.18 -3.38 -0.04 0.00 0.50 0.00 0.00 46.19 43.46 2qrr s LEU 11 CO 0.45 -0.54 -0.06 -1.10 -1.32 0.00 0.00 176.35 173.78 2qrr s GLN 12 N 2.71 2.25 0.30 1.98 -0.21 0.11 -4.89 119.66 121.91 2qrr s GLN 12 Ca 0.41 -1.04 0.03 0.00 0.02 0.00 0.00 55.36 54.78 2qrr s GLN 12 Cb -0.16 -2.34 0.48 0.00 1.00 0.00 0.00 33.01 32.00 2qrr s GLN 12 CO 0.09 0.49 1.78 -1.35 -2.12 0.00 0.00 175.29 174.19 2qrr h PRO 13 N 3.29 0.50 -6.45 2.91 0.11 -1.89 0.29 132.00 130.76 2qrr h PRO 13 Ca -0.48 -0.15 -0.64 0.00 0.11 0.00 0.00 66.00 64.84 2qrr h PRO 13 Cb 1.18 -0.05 -0.17 0.00 0.11 0.00 0.00 31.00 32.07 2qrr h PRO 13 CO 0.55 0.64 -0.80 -0.80 -0.21 0.00 0.00 178.00 177.38 2qrr s ASN 14 N -6.78 3.48 -0.24 -2.05 0.01 -1.26 -4.62 114.94 103.48 2qrr s ASN 14 Ca -0.07 -0.93 -0.29 0.00 -0.71 0.00 0.00 52.86 50.86 2qrr s ASN 14 Cb 0.14 -0.27 -0.00 0.00 0.41 0.00 0.00 41.25 41.53 2qrr s ASN 14 CO 0.78 0.09 1.25 -0.60 -1.51 0.00 0.00 177.10 177.11 2qrr s ARG 15 N -2.99 4.09 0.30 -0.60 3.52 -1.26 -4.66 118.95 117.35 2qrr s ARG 15 Ca 0.24 1.43 0.09 0.00 -0.13 0.00 0.00 55.73 57.35 2qrr s ARG 15 Cb -0.07 -3.80 -0.04 0.00 -1.56 0.00 0.00 34.95 29.48 2qrr s ARG 15 CO 0.12 -0.89 0.10 0.14 -0.81 0.00 0.00 175.30 173.95 2qrr s VAL 16 N 3.87 3.35 0.06 7.11 -7.23 -1.26 -5.06 120.40 121.24 2qrr s VAL 16 Ca 0.54 -1.74 -0.36 0.00 -1.81 0.00 0.00 61.98 58.61 2qrr s VAL 16 Cb -0.18 -2.98 -0.16 0.00 0.56 0.00 0.00 36.38 33.62 2qrr s VAL 16 CO 0.18 -0.27 1.46 1.21 -0.31 0.00 0.00 175.10 177.36 2qrr n GLU 17 N -1.06 1.44 -0.73 4.82 4.07 -1.26 -1.75 120.64 126.17 2qrr n GLU 17 Ca -0.05 0.52 0.00 0.00 -0.06 0.00 0.00 57.16 57.57 2qrr n GLU 17 Cb 0.60 -2.21 0.00 0.00 -0.06 0.00 0.00 31.44 29.77 2qrr n GLU 17 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 2qrr n GLY 18 N 2.97 0.72 3.81 8.31 0.00 -1.26 -5.05 105.19 114.69 2qrr n GLY 18 Ca 0.19 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.99 2qrr n GLY 18 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2qrr s SER 19 N -2.35 5.21 0.04 1.61 1.04 -0.72 -4.77 113.70 113.76 2qrr s SER 19 Ca 0.00 -0.47 0.02 0.00 0.48 0.00 0.00 55.95 55.98 2qrr s SER 19 Cb 0.00 -1.06 -0.02 0.00 0.10 0.00 0.00 66.02 65.04 2qrr s SER 19 CO 0.00 -0.22 -0.08 -0.31 0.98 0.00 0.00 173.24 173.61 2qrr s TYR 20 N -2.27 0.67 0.24 5.02 2.02 -0.90 -4.86 117.35 117.27 2qrr s TYR 20 Ca 0.37 -0.44 -0.30 0.00 -0.37 0.00 0.00 57.07 56.33 2qrr s TYR 20 Cb -0.06 -0.41 -0.10 0.00 -0.40 0.00 0.00 41.96 41.00 2qrr s TYR 20 CO 0.25 -0.07 1.40 -1.25 -1.57 0.00 0.00 175.55 174.31 2qrr s PRO 21 N -1.38 4.31 -0.26 -1.71 0.04 -1.26 -0.27 135.00 134.47 2qrr s PRO 21 Ca -0.08 2.22 -0.10 0.00 0.04 0.00 0.00 61.00 63.08 2qrr s PRO 21 Cb -0.09 -3.13 -0.05 0.00 0.04 0.00 0.00 34.50 31.27 2qrr s PRO 21 CO 0.00 -0.36 0.17 -1.17 0.04 0.00 0.00 177.00 175.68 2qrr s LEU 22 N -0.34 4.00 0.13 -3.56 2.96 -0.04 -0.81 118.68 121.02 2qrr s LEU 22 Ca 0.58 0.02 0.09 0.00 -0.22 0.00 0.00 54.13 54.60 2qrr s LEU 22 Cb -0.40 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.15 2qrr s LEU 22 CO 0.42 -0.00 -0.15 0.68 -1.32 0.00 0.00 176.35 175.97 2qrr s VAL 23 N 1.47 2.96 0.52 1.68 -7.23 -0.09 -0.11 120.40 119.60 2qrr s VAL 23 Ca 0.07 -1.53 0.03 0.00 -1.81 0.00 0.00 61.98 58.74 2qrr s VAL 23 Cb -0.15 -2.39 0.00 0.00 0.56 0.00 0.00 36.38 34.41 2qrr s VAL 23 CO 0.08 0.05 0.18 -0.60 -0.31 0.00 0.00 175.10 174.50 2qrr s ARG 24 N -2.32 2.22 -0.29 4.82 3.52 -0.16 -1.58 118.95 125.15 2qrr s ARG 24 Ca 0.20 -2.20 -0.21 0.00 -0.13 0.00 0.00 55.73 53.39 2qrr s ARG 24 Cb -0.10 -1.80 0.15 0.00 -1.56 0.00 0.00 34.95 31.63 2qrr s ARG 24 CO 0.12 -0.44 1.08 -1.21 -0.81 0.00 0.00 175.30 174.03 2qrr s GLU 26 N -4.04 0.37 -0.08 5.12 2.02 -0.13 -1.12 118.70 120.83 2qrr s GLU 26 Ca 0.21 0.52 0.04 0.00 0.02 0.00 0.00 54.97 55.75 2qrr s GLU 26 Cb 0.00 0.14 -0.01 0.00 0.10 0.00 0.00 34.13 34.36 2qrr s GLU 26 CO 0.12 -0.06 -0.21 -0.06 0.02 0.00 0.00 175.26 175.07 2qrr s PHE 27 N 0.66 2.58 0.34 1.61 0.08 0.13 -1.88 117.98 121.51 2qrr s PHE 27 Ca -0.01 -0.73 0.07 0.00 0.12 0.00 0.00 56.93 56.37 2qrr s PHE 27 Cb -0.04 -1.68 -0.03 0.00 -0.57 0.00 0.00 43.02 40.70 2qrr s PHE 27 CO -0.11 -0.23 0.25 0.25 -0.10 0.00 0.00 175.22 175.29 2qrr n THR 28 N 3.15 0.00 0.78 0.64 -2.24 -1.25 -1.60 114.28 113.76 2qrr n THR 28 Ca -0.18 -2.40 0.09 0.00 -2.27 0.00 0.00 64.05 59.29 2qrr n THR 28 Cb 0.52 1.13 0.43 0.00 -2.10 0.00 0.00 70.33 70.31 2qrr n THR 28 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2qrr n GLY 29 N -0.67 -0.96 0.16 3.38 0.00 -1.26 -1.48 105.19 104.36 2qrr n GLY 29 Ca 0.05 -0.08 0.09 0.00 0.00 0.00 0.00 46.02 46.08 2qrr n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qrr h ALA 30 N 2.78 0.75 -2.79 4.61 0.00 -1.93 -3.47 119.26 119.21 2qrr h ALA 30 Ca 0.00 -0.14 -0.53 0.00 0.00 0.00 0.00 54.91 54.24 2qrr h ALA 30 Cb 0.21 0.01 0.08 0.00 0.00 0.00 0.00 17.79 18.09 2qrr h ALA 30 CO 0.00 0.17 0.84 0.99 0.00 0.00 0.00 179.25 181.25 2qrr s THR 31 N -3.20 2.25 0.32 0.00 2.01 -0.55 -4.76 115.64 111.70 2qrr s THR 31 Ca 0.03 0.21 -0.29 0.00 0.31 0.00 0.00 61.69 61.95 2qrr s THR 31 Cb 0.07 -3.13 -0.12 0.00 0.01 0.00 0.00 72.50 69.33 2qrr s THR 31 CO 0.73 0.03 1.39 0.52 -0.69 0.00 0.00 174.62 176.61 2qrr n VAL 32 N 2.17 1.63 -2.54 3.82 0.31 -0.35 -4.88 118.33 118.49 2qrr n VAL 32 Ca 0.07 -0.41 -0.41 0.00 -0.01 0.00 0.00 64.34 63.59 2qrr n VAL 32 Cb 0.38 -1.67 -0.03 0.00 -0.91 0.00 0.00 33.84 31.61 2qrr n VAL 32 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2qrr s ASP 33 N -0.03 6.41 0.07 4.52 2.15 -1.26 -4.91 116.67 123.62 2qrr s ASP 33 Ca 0.59 -1.31 -0.24 0.00 0.43 0.00 0.00 52.55 52.02 2qrr s ASP 33 Cb -0.56 -2.57 0.06 0.00 -0.30 0.00 0.00 42.92 39.55 2qrr s ASP 33 CO 0.58 -1.59 0.57 0.00 -0.17 0.00 0.00 175.17 174.55 2qrr s ALA 34 N 5.25 -1.47 -1.24 3.66 0.00 -1.26 -5.06 121.76 121.64 2qrr s ALA 34 Ca 0.46 0.66 -0.18 0.00 0.00 0.00 0.00 51.96 52.90 2qrr s ALA 34 Cb -0.01 0.48 -0.01 0.00 0.00 0.00 0.00 23.12 23.58 2qrr s ALA 34 CO -0.07 -0.57 2.03 -0.35 0.00 0.00 0.00 175.76 176.80 2qrr n PRO 35 N 0.22 2.48 -0.00 0.00 -0.04 -1.26 -5.04 135.00 131.36 2qrr n PRO 35 Ca -0.18 -2.55 0.00 0.00 -0.04 0.00 0.00 63.50 60.73 2qrr n PRO 35 Cb 0.61 -3.29 0.00 0.00 -0.04 0.00 0.00 33.50 30.78 2qrr n PRO 35 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2qrr n LEU 36 N 7.71 0.95 0.00 1.53 4.77 -1.26 -1.19 117.00 129.51 2qrr n LEU 36 Ca 0.50 -0.47 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 2qrr n LEU 36 Cb 0.42 -0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.34 2qrr n LEU 36 CO 0.88 0.16 0.00 -1.20 -1.33 0.00 0.00 177.39 175.90 2qrr n SER 38 N 0.87 0.00 -0.16 -1.43 7.64 -1.26 -1.26 113.62 118.02 2qrr n SER 38 Ca 0.00 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.78 2qrr n SER 38 Cb 0.16 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.36 2qrr n SER 38 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 2qrr h GLN 39 N 0.00 0.81 0.00 1.43 4.20 -1.58 -2.19 115.11 117.79 2qrr h GLN 39 Ca 0.00 -0.24 -0.07 0.00 0.06 0.00 0.00 58.65 58.40 2qrr h GLN 39 Cb 0.00 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 27.69 2qrr h GLN 39 CO 0.00 0.85 -0.33 -0.84 -0.67 0.00 0.00 178.83 177.84 2qrr h ILE 40 N 0.67 0.83 -0.78 2.54 3.07 -1.46 0.21 117.51 122.60 2qrr h ILE 40 Ca 0.14 -1.34 -0.05 0.00 1.55 0.00 0.00 64.86 65.15 2qrr h ILE 40 Cb 0.46 1.83 -0.03 0.00 -0.27 0.00 0.00 36.82 38.80 2qrr h ILE 40 CO 0.02 0.32 0.28 0.28 -1.05 0.00 0.00 178.15 178.00 2qrr h SER 41 N 0.00 1.10 0.00 2.16 0.02 -1.64 -2.18 113.55 113.01 2qrr h SER 41 Ca -0.00 -0.19 -0.10 0.00 -0.84 0.00 0.00 61.79 60.65 2qrr h SER 41 Cb 0.80 -0.29 -0.01 0.00 0.14 0.00 0.00 62.40 63.04 2qrr h SER 41 CO 0.04 0.99 -0.57 0.03 -1.14 0.00 0.00 176.83 176.19 2qrr h ARG 42 N 1.14 0.01 -0.10 3.45 3.08 -1.13 -3.11 114.38 117.72 2qrr h ARG 42 Ca 0.26 -0.01 -0.18 0.00 0.07 0.00 0.00 59.98 60.12 2qrr h ARG 42 Cb 0.26 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.31 2qrr h ARG 42 CO -0.02 1.01 -0.68 0.87 -1.07 0.00 0.00 179.97 180.08 2qrr h LYS 43 N -0.98 0.43 -0.03 0.04 1.57 -0.63 -3.29 116.57 113.68 2qrr h LYS 43 Ca -0.16 -0.32 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 2qrr h LYS 43 Cb 1.15 0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.52 2qrr h LYS 43 CO -0.09 0.95 0.00 0.66 -0.57 0.00 0.00 179.45 180.40 2qrr n TYR 44 N -3.87 0.05 -4.15 -1.35 4.01 -0.83 -5.00 117.16 106.02 2qrr n TYR 44 Ca -0.04 -0.62 -0.35 0.00 -0.16 0.00 0.00 57.90 56.73 2qrr n TYR 44 Cb 0.68 -0.08 -0.01 0.00 -0.31 0.00 0.00 39.34 39.62 2qrr n TYR 44 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 2qrr n ASN 45 N -0.64 -3.63 -4.72 7.72 5.15 -1.18 -4.76 115.26 113.19 2qrr n ASN 45 Ca 0.05 -0.96 -0.40 0.00 -0.60 0.00 0.00 54.58 52.67 2qrr n ASN 45 Cb 0.36 -3.02 -0.05 0.00 -0.53 0.00 0.00 39.78 36.55 2qrr n ASN 45 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2qrr s ILE 46 N -3.30 5.02 -0.38 -1.44 -1.09 -1.16 -4.73 121.20 114.13 2qrr s ILE 46 Ca 0.72 1.42 -0.18 0.00 -2.23 0.00 0.00 60.65 60.37 2qrr s ILE 46 Cb -0.39 -4.03 0.01 0.00 -1.58 0.00 0.00 42.46 36.47 2qrr s ILE 46 CO 0.91 0.28 0.52 -1.81 -1.23 0.00 0.00 174.94 173.60 2qrr s ASP 47 N 0.65 6.29 -0.55 3.58 1.01 -0.40 -4.15 116.67 123.10 2qrr s ASP 47 Ca 0.36 -0.20 -0.22 0.00 0.71 0.00 0.00 52.55 53.20 2qrr s ASP 47 Cb -0.18 -2.27 0.06 0.00 1.01 0.00 0.00 42.92 41.54 2qrr s ASP 47 CO 0.18 -0.55 0.80 -0.69 0.21 0.00 0.00 175.17 175.13 2qrr s VAL 48 N 2.42 4.60 -0.66 -1.27 1.01 -1.26 -1.03 120.40 124.21 2qrr s VAL 48 Ca 0.18 -0.20 -0.20 0.00 0.00 0.00 0.00 61.98 61.76 2qrr s VAL 48 Cb -0.15 -4.46 0.10 0.00 0.00 0.00 0.00 36.38 31.86 2qrr s VAL 48 CO 0.14 -1.04 0.83 -0.55 0.00 0.00 0.00 175.10 174.48 2qrr s SER 49 N 2.96 6.25 -0.09 3.32 0.15 -0.08 -4.96 113.70 121.25 2qrr s SER 49 Ca 0.22 -1.42 -0.30 0.00 0.70 0.00 0.00 55.95 55.15 2qrr s SER 49 Cb -0.17 -2.34 -0.02 0.00 -1.71 0.00 0.00 66.02 61.78 2qrr s SER 49 CO 0.14 -1.19 1.08 -0.63 1.20 0.00 0.00 173.24 173.85 2qrr s ILE 50 N 3.00 4.57 -0.24 6.45 1.01 -1.26 -0.58 121.20 134.14 2qrr s ILE 50 Ca 0.17 1.86 -0.12 0.00 0.00 0.00 0.00 60.65 62.56 2qrr s ILE 50 Cb -0.19 -4.20 -0.16 0.00 0.01 0.00 0.00 42.46 37.92 2qrr s ILE 50 CO 0.05 -0.01 -0.13 0.18 0.00 0.00 0.00 174.94 175.03 2qrr n LEU 51 N 5.16 2.19 -3.64 2.97 4.77 -0.32 -4.98 117.00 123.15 2qrr n LEU 51 Ca 0.10 0.26 -0.14 0.00 -0.03 0.00 0.00 56.01 56.20 2qrr n LEU 51 Cb 0.48 -0.90 -0.06 0.00 -2.33 0.00 0.00 43.42 40.60 2qrr n LEU 51 CO 0.53 0.60 0.20 -0.94 -1.33 0.00 0.00 177.39 176.46 2qrr s SER 52 N -7.13 -0.36 -0.02 -1.43 1.04 -1.09 -4.99 113.70 99.72 2qrr s SER 52 Ca -0.34 0.14 -0.19 0.00 0.48 0.00 0.00 55.95 56.03 2qrr s SER 52 Cb 0.11 0.44 0.04 0.00 0.10 0.00 0.00 66.02 66.71 2qrr s SER 52 CO 0.56 -0.64 0.42 -0.55 0.98 0.00 0.00 173.24 174.01 2qrr s SER 53 N -1.81 -0.32 -0.38 7.02 0.15 -1.26 -0.79 113.70 116.31 2qrr s SER 53 Ca -0.07 0.25 0.02 0.00 0.70 0.00 0.00 55.95 56.85 2qrr s SER 53 Cb -0.01 0.38 0.15 0.00 -1.71 0.00 0.00 66.02 64.83 2qrr s SER 53 CO 0.00 -0.51 0.32 -0.62 1.20 0.00 0.00 173.24 173.63 2qrr s ASP 54 N -1.35 1.78 0.02 5.45 -1.08 -1.26 -5.06 116.67 115.17 2qrr s ASP 54 Ca -0.12 -2.09 0.07 0.00 -0.52 0.00 0.00 52.55 49.89 2qrr s ASP 54 Cb -0.03 0.08 -0.03 0.00 -1.46 0.00 0.00 42.92 41.48 2qrr s ASP 54 CO 0.05 -0.25 -0.21 -0.76 0.52 0.00 0.00 175.17 174.52 2qrr s LEU 55 N 1.02 2.43 0.08 -1.34 1.43 -1.26 -4.25 118.68 116.79 2qrr s LEU 55 Ca 0.21 -0.45 -0.01 0.00 -1.03 0.00 0.00 54.13 52.86 2qrr s LEU 55 Cb -0.14 -1.43 -0.04 0.00 0.03 0.00 0.00 46.19 44.60 2qrr s LEU 55 CO -0.04 0.28 -0.01 -0.62 0.23 0.00 0.00 176.35 176.19 2qrr s ASP 56 N -1.17 0.50 -0.13 2.29 2.15 0.06 -4.98 116.67 115.39 2qrr s ASP 56 Ca 0.13 -1.07 -0.02 0.00 0.43 0.00 0.00 52.55 52.02 2qrr s ASP 56 Cb -0.10 0.22 0.04 0.00 -0.30 0.00 0.00 42.92 42.78 2qrr s ASP 56 CO 0.03 -0.63 -0.01 -0.47 -0.17 0.00 0.00 175.17 173.92 2qrr s TYR 57 N -3.93 1.06 -0.03 -5.34 5.04 -1.26 -1.57 117.35 111.32 2qrr s TYR 57 Ca 0.13 -0.62 -0.19 0.00 -2.44 0.00 0.00 57.07 53.95 2qrr s TYR 57 Cb 0.08 -1.02 0.04 0.00 0.35 0.00 0.00 41.96 41.40 2qrr s TYR 57 CO -0.06 -0.49 0.41 0.00 -1.34 0.00 0.00 175.55 174.07 2qrr s ALA 58 N 1.84 -1.04 -1.35 3.97 0.00 -0.48 -4.90 121.76 119.80 2qrr s ALA 58 Ca 0.02 0.62 -0.07 0.00 0.00 0.00 0.00 51.96 52.54 2qrr s ALA 58 Cb -0.14 0.01 0.04 0.00 0.00 0.00 0.00 23.12 23.02 2qrr s ALA 58 CO -0.07 -0.28 0.47 0.41 0.00 0.00 0.00 175.76 176.28 2qrr n GLY 59 N 1.29 -0.50 2.10 0.00 0.00 -1.26 -1.14 105.19 105.68 2qrr n GLY 59 Ca -0.20 0.09 -0.00 0.00 0.00 0.00 0.00 46.02 45.90 2qrr n GLY 59 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qrr n GLY 60 N -1.24 0.46 3.08 -0.02 0.00 -1.26 -5.02 105.19 101.19 2qrr n GLY 60 Ca -0.06 -0.14 -0.23 0.00 0.00 0.00 0.00 46.02 45.59 2qrr n GLY 60 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2qrr s VAL 61 N -1.92 1.14 -0.21 1.61 1.01 -0.29 -5.10 120.40 116.64 2qrr s VAL 61 Ca 0.00 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.30 2qrr s VAL 61 Cb 0.00 -0.98 -0.05 0.00 0.00 0.00 0.00 36.38 35.35 2qrr s VAL 61 CO 0.00 0.33 0.16 -0.75 0.00 0.00 0.00 175.10 174.85 2qrr s LYS 62 N 0.00 4.16 0.04 2.72 2.20 -1.26 -1.39 119.74 126.21 2qrr s LYS 62 Ca -0.01 -0.19 -0.14 0.00 -0.36 0.00 0.00 55.97 55.27 2qrr s LYS 62 Cb -0.09 -3.46 0.02 0.00 -1.51 0.00 0.00 37.83 32.79 2qrr s LYS 62 CO 0.01 0.21 0.30 -0.59 -0.36 0.00 0.00 175.35 174.92 2qrr s PHE 63 N 0.63 -0.11 -2.75 4.03 -0.12 -0.61 -3.94 117.98 115.11 2qrr s PHE 63 Ca 0.09 -0.01 0.00 0.00 -0.05 0.00 0.00 56.93 56.96 2qrr s PHE 63 Cb -0.12 0.09 0.00 0.00 -0.63 0.00 0.00 43.02 42.36 2qrr s PHE 63 CO 0.01 -0.49 0.00 0.41 -0.05 0.00 0.00 175.22 175.09 2qrr n GLY 64 N 0.63 0.61 3.19 1.99 0.00 -0.63 -0.76 105.19 110.22 2qrr n GLY 64 Ca -0.19 -1.46 -0.12 0.00 0.00 0.00 0.00 46.02 44.26 2qrr n GLY 64 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2qrr s VAL 67 N -4.00 -0.02 -0.02 1.61 1.01 0.03 -0.69 120.40 118.31 2qrr s VAL 67 Ca 0.00 0.08 -0.15 0.00 0.00 0.00 0.00 61.98 61.91 2qrr s VAL 67 Cb 0.00 -0.49 0.03 0.00 0.00 0.00 0.00 36.38 35.91 2qrr s VAL 67 CO 0.00 0.03 0.33 0.00 0.00 0.00 0.00 175.10 175.46 2qrr s ALA 68 N 0.98 -0.83 -0.16 5.51 0.00 -0.62 -1.18 121.76 125.46 2qrr s ALA 68 Ca -0.07 0.40 -0.11 0.00 0.00 0.00 0.00 51.96 52.19 2qrr s ALA 68 Cb -0.07 0.05 -0.05 0.00 0.00 0.00 0.00 23.12 23.05 2qrr s ALA 68 CO -0.07 -0.26 0.19 -2.00 0.00 0.00 0.00 175.76 173.61 2qrr s GLU 69 N -1.26 4.04 -0.41 0.00 2.12 0.25 -0.91 118.70 122.53 2qrr s GLU 69 Ca -0.13 -0.09 -0.13 0.00 0.36 0.00 0.00 54.97 54.97 2qrr s GLU 69 Cb -0.05 -3.37 0.03 0.00 0.26 0.00 0.00 34.13 31.01 2qrr s GLU 69 CO 0.04 0.40 0.28 -0.51 -0.54 0.00 0.00 175.26 174.93 2qrr s LEU 70 N 0.04 5.05 -0.28 2.70 1.43 0.01 -0.90 118.68 126.73 2qrr s LEU 70 Ca 0.12 -1.02 -0.16 0.00 -1.03 0.00 0.00 54.13 52.05 2qrr s LEU 70 Cb -0.12 -2.11 -0.03 0.00 0.03 0.00 0.00 46.19 43.96 2qrr s LEU 70 CO 0.01 -0.46 0.40 -0.36 0.23 0.00 0.00 176.35 176.18 2qrr s PHE 71 N 1.62 3.24 0.00 0.29 0.08 -0.20 -4.03 117.98 118.98 2qrr s PHE 71 Ca 0.04 0.41 0.00 0.00 0.12 0.00 0.00 56.93 57.49 2qrr s PHE 71 Cb -0.20 -2.62 0.00 0.00 -0.57 0.00 0.00 43.02 39.63 2qrr s PHE 71 CO 0.08 -0.27 0.00 0.41 -0.10 0.00 0.00 175.22 175.34 2qrr n GLY 72 N 4.66 0.74 4.00 4.36 0.00 -1.26 -1.28 105.19 116.41 2qrr n GLY 72 Ca -0.08 -0.72 -0.21 0.00 0.00 0.00 0.00 46.02 45.02 2qrr n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2qrr s ASN 73 N 0.48 4.98 0.19 1.61 2.20 -1.26 -4.87 114.94 118.27 2qrr s ASN 73 Ca 0.00 -0.34 -0.11 0.00 -0.94 0.00 0.00 52.86 51.46 2qrr s ASN 73 Cb 0.00 -0.34 0.12 0.00 -2.00 0.00 0.00 41.25 39.03 2qrr s ASN 73 CO 0.00 -1.37 1.83 -0.08 -2.94 0.00 0.00 177.10 174.54 2qrr h GLU 74 N -0.03 0.91 -0.38 3.55 4.81 -1.98 0.22 114.58 121.68 2qrr h GLU 74 Ca -0.38 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 58.76 2qrr h GLU 74 Cb 1.28 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 30.45 2qrr h GLU 74 CO 0.45 0.65 0.19 0.37 -0.73 0.00 0.00 179.01 179.94 2qrr h GLN 75 N 0.91 0.54 -0.27 1.92 4.15 -1.99 -1.73 115.11 118.64 2qrr h GLN 75 Ca 0.24 -0.08 -0.08 0.00 0.77 0.00 0.00 58.65 59.50 2qrr h GLN 75 Cb -0.03 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.55 2qrr h GLN 75 CO -0.05 0.48 -0.15 -0.44 -1.93 0.00 0.00 178.83 176.75 2qrr h ASP 76 N 0.47 0.59 -0.07 -0.69 3.32 -1.75 -1.78 116.42 116.52 2qrr h ASP 76 Ca 0.13 -0.42 -0.13 0.00 0.02 0.00 0.00 57.03 56.63 2qrr h ASP 76 Cb 0.11 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.49 2qrr h ASP 76 CO -0.02 0.88 -0.38 -2.24 -1.72 0.00 0.00 179.24 175.76 2qrr h ASP 77 N 0.31 0.61 -0.53 6.45 3.04 -0.54 -0.30 116.42 125.46 2qrr h ASP 77 Ca 0.06 -0.26 -0.00 0.00 -3.24 0.00 0.00 57.03 53.58 2qrr h ASP 77 Cb 0.67 -0.17 -0.03 0.00 -1.04 0.00 0.00 39.33 38.76 2qrr h ASP 77 CO 0.04 0.93 0.32 0.28 -2.04 0.00 0.00 179.24 178.78 2qrr h SER 78 N 0.48 0.63 -0.89 4.15 0.02 -1.31 -0.77 113.55 115.87 2qrr h SER 78 Ca 0.05 -0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 2qrr h SER 78 Cb 0.88 -0.16 -0.04 0.00 0.14 0.00 0.00 62.40 63.22 2qrr h SER 78 CO 0.08 0.50 0.48 0.00 -1.14 0.00 0.00 176.83 176.75 2qrr h ALA 79 N 1.16 1.18 -0.32 3.77 0.00 -1.00 -1.21 119.26 122.83 2qrr h ALA 79 Ca 0.19 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 2qrr h ALA 79 Cb -0.02 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.41 2qrr h ALA 79 CO -0.04 0.66 -0.27 0.00 0.00 0.00 0.00 179.25 179.60 2qrr h ALA 80 N 1.29 0.47 -0.65 0.00 0.00 -0.85 -0.78 119.26 118.73 2qrr h ALA 80 Ca 0.31 -0.40 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 2qrr h ALA 80 Cb 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2qrr h ALA 80 CO -0.05 0.48 0.23 0.82 0.00 0.00 0.00 179.25 180.73 2qrr h ILE 81 N 0.53 1.24 -0.25 0.00 2.04 -0.90 -1.35 117.51 118.81 2qrr h ILE 81 Ca 0.06 -0.79 0.05 0.00 1.00 0.00 0.00 64.86 65.18 2qrr h ILE 81 Cb 0.84 0.54 -0.05 0.00 -0.74 0.00 0.00 36.82 37.42 2qrr h ILE 81 CO 0.07 0.31 -0.06 -0.08 0.00 0.00 0.00 178.15 178.39 2qrr h GLU 82 N 0.92 0.00 -0.50 2.37 4.81 -1.09 -0.97 114.58 120.11 2qrr h GLU 82 Ca 0.21 -0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.46 2qrr h GLU 82 Cb 0.24 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.59 2qrr h GLU 82 CO -0.01 0.00 0.30 -0.92 -0.73 0.00 0.00 179.01 177.65 2qrr h TYR 83 N 0.00 0.57 -0.49 0.92 3.20 -0.80 0.82 116.97 121.19 2qrr h TYR 83 Ca 0.12 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 61.98 2qrr h TYR 83 Cb 0.18 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.25 2qrr h TYR 83 CO -0.25 0.33 0.18 -0.07 -1.64 0.00 0.00 178.16 176.70 2qrr h LEU 84 N 0.61 0.69 -1.15 2.82 3.38 -1.04 -1.89 115.31 118.72 2qrr h LEU 84 Ca 0.20 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 2qrr h LEU 84 Cb 0.01 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.56 2qrr h LEU 84 CO -0.09 0.69 0.20 0.03 0.09 0.00 0.00 178.44 179.36 2qrr h ARG 85 N 0.65 0.80 0.00 1.13 3.08 -0.50 -1.20 114.38 118.33 2qrr h ARG 85 Ca 0.16 -0.13 -0.04 0.00 0.07 0.00 0.00 59.98 60.05 2qrr h ARG 85 Cb 0.23 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 2qrr h ARG 85 CO -0.01 0.67 -0.17 1.49 -1.07 0.00 0.00 179.97 180.88 2qrr h GLU 86 N 0.78 0.00 -0.66 0.04 4.57 -0.40 -1.60 114.58 117.31 2qrr h GLU 86 Ca 0.18 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.36 2qrr h GLU 86 Cb 0.19 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.78 2qrr h GLU 86 CO -0.01 0.17 0.00 0.09 -1.18 0.00 0.00 179.01 178.08 2qrr n ASN 87 N -4.30 3.87 -2.70 1.04 3.02 -0.75 -4.93 115.26 110.50 2qrr n ASN 87 Ca -0.02 -2.47 -0.21 0.00 -0.03 0.00 0.00 54.58 51.84 2qrr n ASN 87 Cb 0.24 -0.55 0.02 0.00 -0.61 0.00 0.00 39.78 38.88 2qrr n ASN 87 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 2qrr n ASN 88 N 0.58 -5.85 -4.72 6.41 3.02 -0.60 -1.21 115.26 112.89 2qrr n ASN 88 Ca 0.19 -0.21 -0.39 0.00 -0.03 0.00 0.00 54.58 54.13 2qrr n ASN 88 Cb 0.78 -4.72 -0.05 0.00 -0.61 0.00 0.00 39.78 35.18 2qrr n ASN 88 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2qrr s VAL 89 N -3.11 5.03 -0.13 2.41 1.01 -0.53 -3.83 120.40 121.26 2qrr s VAL 89 Ca 0.21 1.38 -0.27 0.00 0.00 0.00 0.00 61.98 63.30 2qrr s VAL 89 Cb -0.09 -4.01 -0.01 0.00 0.00 0.00 0.00 36.38 32.26 2qrr s VAL 89 CO 0.26 0.28 0.92 -0.54 0.00 0.00 0.00 175.10 176.02 2qrr s LYS 90 N 0.64 4.36 -0.18 2.72 1.02 -0.79 -3.92 119.74 123.60 2qrr s LYS 90 Ca 0.36 1.20 -0.00 0.00 0.02 0.00 0.00 55.97 57.55 2qrr s LYS 90 Cb -0.18 -3.55 0.01 0.00 -0.52 0.00 0.00 37.83 33.59 2qrr s LYS 90 CO 0.17 -0.31 -0.16 0.08 -0.92 0.00 0.00 175.35 174.22 2qrr s VAL 91 N 2.05 2.51 -0.26 3.17 1.01 -1.26 -0.95 120.40 126.66 2qrr s VAL 91 Ca 0.43 -0.80 -0.09 0.00 0.00 0.00 0.00 61.98 61.52 2qrr s VAL 91 Cb -0.17 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.10 2qrr s VAL 91 CO 0.15 0.51 0.12 -1.61 0.00 0.00 0.00 175.10 174.27 2qrr s GLU 92 N 1.15 3.78 -0.62 2.72 2.02 -0.28 -4.97 118.70 122.49 2qrr s GLU 92 Ca 0.01 -0.41 -0.25 0.00 0.02 0.00 0.00 54.97 54.34 2qrr s GLU 92 Cb -0.14 -3.45 0.04 0.00 0.10 0.00 0.00 34.13 30.68 2qrr s GLU 92 CO -0.06 -0.18 1.06 0.08 0.02 0.00 0.00 175.26 176.18 2qrr s VAL 93 N 1.65 4.17 0.24 2.63 1.01 -1.26 -0.99 120.40 127.85 2qrr s VAL 93 Ca 0.07 0.25 0.12 0.00 0.00 0.00 0.00 61.98 62.42 2qrr s VAL 93 Cb -0.15 -4.69 0.01 0.00 0.00 0.00 0.00 36.38 31.55 2qrr s VAL 93 CO 0.06 -1.39 1.64 -0.07 0.00 0.00 0.00 175.10 175.34 2qrr h LEU 94 N 11.65 0.00 0.00 3.92 3.38 -0.88 -3.49 115.31 129.90 2qrr h LEU 94 Ca -0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.70 2qrr h LEU 94 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 2qrr h LEU 94 CO 1.17 0.56 0.00 0.61 0.09 0.00 0.00 178.44 180.87 2qrr n GLY 95 N 0.25 -1.55 3.30 0.83 0.00 -1.21 -4.86 105.19 101.95 2qrr n GLY 95 Ca -0.01 -1.27 -0.32 0.00 0.00 0.00 0.00 46.02 44.42 2qrr n GLY 95 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2qrr s TYR 96 N -2.81 2.52 -0.28 1.61 2.02 0.10 -0.86 117.35 119.66 2qrr s TYR 96 Ca 0.00 -0.70 -0.14 0.00 -0.37 0.00 0.00 57.07 55.86 2qrr s TYR 96 Cb 0.00 -1.64 -0.04 0.00 -0.40 0.00 0.00 41.96 39.88 2qrr s TYR 96 CO 0.00 -0.20 0.33 0.08 -1.57 0.00 0.00 175.55 174.19 2qrr s VAL 97 N -0.10 5.20 -2.09 0.71 1.01 0.63 0.07 120.40 125.83 2qrr s VAL 97 Ca -0.05 0.43 0.17 0.00 0.00 0.00 0.00 61.98 62.53 2qrr s VAL 97 Cb -0.14 -3.67 0.13 0.00 0.00 0.00 0.00 36.38 32.70 2qrr s VAL 97 CO 0.04 0.15 1.03 -0.11 0.00 0.00 0.00 175.10 176.22