#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qrr s SER 2 N 0.00 6.60 -0.05 -1.43 1.04 -1.26 -5.07 113.70 113.53 2qrr s SER 2 Ca 0.00 1.62 0.02 0.00 0.48 0.00 0.00 55.95 58.06 2qrr s SER 2 Cb 0.00 -2.52 0.02 0.00 0.10 0.00 0.00 66.02 63.62 2qrr s SER 2 CO 0.00 -0.60 -0.07 -0.63 0.98 0.00 0.00 173.24 172.92 2qrr s ILE 3 N -2.52 0.73 0.36 -1.02 -1.09 -1.26 -5.12 121.20 111.28 2qrr s ILE 3 Ca 0.60 -0.25 -0.26 0.00 -2.23 0.00 0.00 60.65 58.50 2qrr s ILE 3 Cb -0.10 -0.71 -0.12 0.00 -1.58 0.00 0.00 42.46 39.95 2qrr s ILE 3 CO 0.28 0.26 1.12 -2.65 -1.23 0.00 0.00 174.94 172.72 2qrr n PRO 4 N 3.87 1.63 0.32 2.79 -0.02 -1.26 -4.69 135.00 137.64 2qrr n PRO 4 Ca -0.24 0.58 0.20 0.00 -2.02 0.00 0.00 63.50 62.02 2qrr n PRO 4 Cb 0.51 -2.10 1.06 0.00 -0.02 0.00 0.00 33.50 32.95 2qrr n PRO 4 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 2qrr h GLU 5 N 2.01 0.00 0.07 -0.52 4.39 -2.00 -0.72 114.58 117.81 2qrr h GLU 5 Ca -0.44 0.00 -0.31 0.00 0.34 0.00 0.00 59.36 58.95 2qrr h GLU 5 Cb 1.32 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.94 2qrr h GLU 5 CO 0.60 0.01 -1.67 -0.44 -1.16 0.00 0.00 179.01 176.35 2qrr h ASP 6 N 0.00 0.22 -0.20 1.42 3.32 -2.00 -2.93 116.42 116.26 2qrr h ASP 6 Ca -0.00 -0.40 -0.04 0.00 0.02 0.00 0.00 57.03 56.61 2qrr h ASP 6 Cb 0.10 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 39.57 2qrr h ASP 6 CO 0.00 1.35 -0.04 1.88 -1.72 0.00 0.00 179.24 180.71 2qrr h TYR 7 N 0.04 0.42 -0.63 4.55 0.05 -1.74 -3.01 116.97 116.65 2qrr h TYR 7 Ca -0.29 -0.09 0.13 0.00 0.05 0.00 0.00 58.73 58.53 2qrr h TYR 7 Cb 2.00 -0.10 -0.10 0.00 1.01 0.00 0.00 36.73 39.54 2qrr h TYR 7 CO 0.04 0.62 0.04 0.37 -1.05 0.00 0.00 178.16 178.18 2qrr h GLN 8 N 0.10 0.15 0.00 4.88 4.15 -1.25 -0.76 115.11 122.37 2qrr h GLN 8 Ca 0.05 -0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.44 2qrr h GLN 8 Cb 0.49 -0.03 -0.00 0.00 0.21 0.00 0.00 27.48 28.14 2qrr h GLN 8 CO 0.02 0.10 -0.12 0.00 -1.93 0.00 0.00 178.83 176.90 2qrr h ALA 9 N 1.56 1.65 -0.01 3.38 0.00 -1.49 -1.39 119.26 122.96 2qrr h ALA 9 Ca 0.33 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.14 2qrr h ALA 9 Cb 0.53 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2qrr h ALA 9 CO -0.51 0.14 -0.37 0.54 0.00 0.00 0.00 179.25 179.06 2qrr n ARG 10 N -4.17 1.02 -3.03 0.00 1.74 -0.44 -4.93 116.66 106.85 2qrr n ARG 10 Ca -0.02 -0.74 -0.40 0.00 -0.77 0.00 0.00 57.85 55.91 2qrr n ARG 10 Cb 0.20 -1.48 -0.05 0.00 -1.02 0.00 0.00 32.46 30.10 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 -2.49 4.20 0.09 0.55 2.96 -0.42 -2.20 118.68 121.37 2qrr s LEU 11 Ca 0.22 1.03 0.07 0.00 -0.22 0.00 0.00 54.13 55.22 2qrr s LEU 11 Cb 0.19 -3.05 -0.04 0.00 0.50 0.00 0.00 46.19 43.79 2qrr s LEU 11 CO 0.55 -0.27 -0.10 -1.10 -1.32 0.00 0.00 176.35 174.11 2qrr s GLN 12 N 1.68 2.19 0.34 1.98 -1.52 0.83 -4.88 119.66 120.27 2qrr s GLN 12 Ca 0.34 -0.98 0.04 0.00 -1.95 0.00 0.00 55.36 52.81 2qrr s GLN 12 Cb -0.16 -2.33 0.61 0.00 -0.22 0.00 0.00 33.01 30.90 2qrr s GLN 12 CO 0.13 0.52 1.89 -1.00 -0.25 0.00 0.00 175.29 176.59 2qrr h PRO 13 N 3.78 0.57 -6.08 2.91 0.13 -1.89 0.24 132.00 131.66 2qrr h PRO 13 Ca -0.49 -0.11 -0.56 0.00 -0.87 0.00 0.00 66.00 63.97 2qrr h PRO 13 Cb 1.17 -0.09 -0.16 0.00 0.13 0.00 0.00 31.00 32.04 2qrr h PRO 13 CO 0.52 0.55 -0.77 -0.80 -0.23 0.00 0.00 178.00 177.27 2qrr s ASN 14 N -6.70 3.12 -0.24 1.44 0.01 -1.26 -4.68 114.94 106.63 2qrr s ASN 14 Ca -0.08 -0.95 -0.29 0.00 -0.71 0.00 0.00 52.86 50.83 2qrr s ASN 14 Cb 0.16 -0.22 -0.00 0.00 0.41 0.00 0.00 41.25 41.59 2qrr s ASN 14 CO 0.77 -0.01 1.25 -0.60 -1.51 0.00 0.00 177.10 177.00 2qrr s ARG 15 N -3.19 4.09 0.49 -0.60 3.52 -1.26 -4.68 118.95 117.32 2qrr s ARG 15 Ca 0.23 1.42 0.06 0.00 -0.13 0.00 0.00 55.73 57.31 2qrr s ARG 15 Cb -0.05 -3.80 0.00 0.00 -1.56 0.00 0.00 34.95 29.54 2qrr s ARG 15 CO 0.10 -0.89 0.29 0.14 -0.81 0.00 0.00 175.30 174.13 2qrr s VAL 16 N 3.87 1.85 0.22 7.11 -7.23 -1.26 -5.06 120.40 119.89 2qrr s VAL 16 Ca 0.54 -1.59 -0.32 0.00 -1.81 0.00 0.00 61.98 58.80 2qrr s VAL 16 Cb -0.18 -2.44 -0.13 0.00 0.56 0.00 0.00 36.38 34.19 2qrr s VAL 16 CO 0.18 0.00 1.61 1.21 -0.31 0.00 0.00 175.10 177.78 2qrr n GLU 17 N -1.55 2.47 -0.98 4.82 4.07 -1.26 -2.13 120.64 126.08 2qrr n GLU 17 Ca -0.03 0.89 0.00 0.00 -0.06 0.00 0.00 57.16 57.96 2qrr n GLU 17 Cb 0.64 -2.67 0.00 0.00 -0.06 0.00 0.00 31.44 29.35 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 3.15 0.42 3.92 8.31 0.00 -1.26 -5.02 105.19 114.71 2qrr n GLY 18 Ca 0.14 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.09 6.10 0.03 1.61 1.04 -0.91 -4.78 113.70 114.70 2qrr s SER 19 Ca 0.00 -0.00 0.02 0.00 0.48 0.00 0.00 55.95 56.45 2qrr s SER 19 Cb 0.00 -1.74 -0.02 0.00 0.10 0.00 0.00 66.02 64.36 2qrr s SER 19 CO 0.00 -0.04 -0.08 -0.31 0.98 0.00 0.00 173.24 173.80 2qrr s TYR 20 N -1.97 0.65 0.41 5.02 2.02 -0.93 -4.86 117.35 117.69 2qrr s TYR 20 Ca 0.34 -0.37 -0.26 0.00 -0.37 0.00 0.00 57.07 56.41 2qrr s TYR 20 Cb -0.09 -0.40 -0.08 0.00 -0.40 0.00 0.00 41.96 40.99 2qrr s TYR 20 CO 0.28 -0.05 1.26 -1.25 -1.57 0.00 0.00 175.55 174.22 2qrr s PRO 21 N -1.12 3.95 -0.20 -1.71 0.04 -1.26 -0.59 135.00 134.12 2qrr s PRO 21 Ca -0.06 2.05 -0.05 0.00 0.04 0.00 0.00 61.00 62.99 2qrr s PRO 21 Cb -0.07 -2.70 -0.03 0.00 0.04 0.00 0.00 34.50 31.74 2qrr s PRO 21 CO 0.00 -0.47 0.00 -1.17 0.04 0.00 0.00 177.00 175.41 2qrr s LEU 22 N -2.51 3.29 0.17 -3.56 2.96 -0.09 -1.37 118.68 117.57 2qrr s LEU 22 Ca 0.58 -0.19 0.11 0.00 -0.22 0.00 0.00 54.13 54.41 2qrr s LEU 22 Cb -0.36 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.46 2qrr s LEU 22 CO 0.45 0.07 -0.23 0.68 -1.32 0.00 0.00 176.35 176.00 2qrr s VAL 23 N 0.97 2.42 0.45 1.68 -7.23 0.09 -0.14 120.40 118.63 2qrr s VAL 23 Ca 0.02 -1.90 0.05 0.00 -1.81 0.00 0.00 61.98 58.34 2qrr s VAL 23 Cb -0.14 -2.13 -0.05 0.00 0.56 0.00 0.00 36.38 34.61 2qrr s VAL 23 CO 0.02 -0.05 0.04 -0.60 -0.31 0.00 0.00 175.10 174.20 2qrr s ARG 24 N -2.48 2.07 -0.29 4.82 3.52 0.02 -1.47 118.95 125.13 2qrr s ARG 24 Ca 0.19 -2.17 -0.19 0.00 -0.13 0.00 0.00 55.73 53.43 2qrr s ARG 24 Cb -0.09 -1.65 0.15 0.00 -1.56 0.00 0.00 34.95 31.80 2qrr s ARG 24 CO 0.09 -0.17 1.06 -1.21 -0.81 0.00 0.00 175.30 174.26 2qrr s GLU 26 N -3.80 0.34 -0.12 5.12 2.02 -0.06 -0.71 118.70 121.49 2qrr s GLU 26 Ca 0.26 0.53 0.00 0.00 0.02 0.00 0.00 54.97 55.78 2qrr s GLU 26 Cb 0.06 0.10 -0.02 0.00 0.10 0.00 0.00 34.13 34.38 2qrr s GLU 26 CO 0.14 -0.06 -0.14 -0.06 0.02 0.00 0.00 175.26 175.16 2qrr s PHE 27 N 0.96 2.79 0.35 1.61 0.08 0.30 -1.83 117.98 122.24 2qrr s PHE 27 Ca -0.05 -0.61 0.06 0.00 0.12 0.00 0.00 56.93 56.45 2qrr s PHE 27 Cb -0.04 -1.81 -0.02 0.00 -0.57 0.00 0.00 43.02 40.58 2qrr s PHE 27 CO -0.12 -0.18 0.21 0.25 -0.10 0.00 0.00 175.22 175.28 2qrr n THR 28 N 3.39 0.00 0.50 0.64 -2.24 -1.26 -1.09 114.28 114.22 2qrr n THR 28 Ca -0.18 -2.31 0.06 0.00 -2.27 0.00 0.00 64.05 59.35 2qrr n THR 28 Cb 0.53 1.00 0.30 0.00 -2.10 0.00 0.00 70.33 70.05 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 -0.66 -0.90 0.20 3.38 0.00 -1.26 -1.22 105.19 104.74 2qrr n GLY 29 Ca 0.01 -0.05 0.10 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 2.50 0.91 -2.87 4.61 0.00 -1.94 -3.47 119.26 119.01 2qrr h ALA 30 Ca 0.00 -0.11 -0.52 0.00 0.00 0.00 0.00 54.91 54.27 2qrr h ALA 30 Cb 0.20 -0.02 0.06 0.00 0.00 0.00 0.00 17.79 18.04 2qrr h ALA 30 CO 0.00 0.16 0.64 0.99 0.00 0.00 0.00 179.25 181.03 2qrr s THR 31 N -3.15 2.74 0.35 0.00 2.01 -0.35 -4.76 115.64 112.48 2qrr s THR 31 Ca 0.06 0.74 -0.29 0.00 0.31 0.00 0.00 61.69 62.52 2qrr s THR 31 Cb 0.06 -3.47 -0.11 0.00 0.01 0.00 0.00 72.50 68.98 2qrr s THR 31 CO 0.69 0.17 1.54 0.52 -0.69 0.00 0.00 174.62 176.86 2qrr n VAL 32 N 0.88 1.62 -2.49 3.82 0.31 -0.11 -4.88 118.33 117.48 2qrr n VAL 32 Ca 0.00 -0.40 -0.39 0.00 -0.01 0.00 0.00 64.34 63.54 2qrr n VAL 32 Cb 0.42 -2.00 -0.03 0.00 -0.91 0.00 0.00 33.84 31.32 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 0.13 6.34 0.01 4.52 2.15 -1.26 -4.89 116.67 123.67 2qrr s ASP 33 Ca 0.57 -1.39 -0.23 0.00 0.43 0.00 0.00 52.55 51.93 2qrr s ASP 33 Cb -0.48 -2.57 0.05 0.00 -0.30 0.00 0.00 42.92 39.62 2qrr s ASP 33 CO 0.58 -1.66 0.51 0.00 -0.17 0.00 0.00 175.17 174.43 2qrr s ALA 34 N 5.61 -1.30 -1.32 3.66 0.00 -1.26 -5.06 121.76 122.10 2qrr s ALA 34 Ca 0.49 0.69 -0.17 0.00 0.00 0.00 0.00 51.96 52.97 2qrr s ALA 34 Cb -0.01 0.24 0.05 0.00 0.00 0.00 0.00 23.12 23.39 2qrr s ALA 34 CO -0.08 -0.43 1.87 -0.35 0.00 0.00 0.00 175.76 176.78 2qrr n PRO 35 N 0.68 2.97 -0.01 0.00 -0.04 -1.26 -5.04 135.00 132.30 2qrr n PRO 35 Ca -0.19 -3.03 0.00 0.00 -0.04 0.00 0.00 63.50 60.24 2qrr n PRO 35 Cb 0.59 -3.45 0.00 0.00 -0.04 0.00 0.00 33.50 30.59 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 8.26 1.08 0.00 1.53 4.77 -1.26 -1.53 117.00 129.85 2qrr n LEU 36 Ca 0.49 -0.54 0.00 0.00 -0.03 0.00 0.00 56.01 55.94 2qrr n LEU 36 Cb 0.44 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 41.35 2qrr n LEU 36 CO 0.80 0.18 0.00 -1.20 -1.33 0.00 0.00 177.39 175.84 2qrr n SER 38 N 0.90 0.00 -0.12 -1.43 7.64 -1.26 -1.46 113.62 117.89 2qrr n SER 38 Ca 0.00 0.00 -0.08 0.00 1.01 0.00 0.00 58.87 59.80 2qrr n SER 38 Cb 0.17 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.37 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 0.48 0.00 1.43 4.20 -1.70 -1.99 115.11 117.54 2qrr h GLN 39 Ca 0.00 -0.03 -0.12 0.00 0.06 0.00 0.00 58.65 58.56 2qrr h GLN 39 Cb 0.00 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 27.65 2qrr h GLN 39 CO 0.00 0.32 -0.59 -0.84 -0.67 0.00 0.00 178.83 177.05 2qrr h ILE 40 N 0.50 1.33 -0.97 2.54 3.07 -1.54 0.13 117.51 122.57 2qrr h ILE 40 Ca 0.14 -2.08 0.06 0.00 1.55 0.00 0.00 64.86 64.53 2qrr h ILE 40 Cb -0.05 2.15 -0.06 0.00 -0.27 0.00 0.00 36.82 38.59 2qrr h ILE 40 CO -0.04 0.58 0.63 0.28 -1.05 0.00 0.00 178.15 178.55 2qrr h SER 41 N 0.00 1.01 0.00 2.16 0.02 -1.65 -2.16 113.55 112.93 2qrr h SER 41 Ca -0.01 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.90 2qrr h SER 41 Cb 1.10 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 63.42 2qrr h SER 41 CO 0.08 0.66 -0.36 0.03 -1.14 0.00 0.00 176.83 176.10 2qrr h ARG 42 N 1.15 0.00 -0.30 3.45 3.08 -1.11 -2.89 114.38 117.76 2qrr h ARG 42 Ca 0.41 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.42 2qrr h ARG 42 Cb 0.14 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.17 2qrr h ARG 42 CO -0.15 0.44 0.01 -0.22 -1.07 0.00 0.00 179.97 178.98 2qrr h LYS 43 N -1.00 0.46 0.00 0.04 3.64 -0.79 -2.96 116.57 115.95 2qrr h LYS 43 Ca -0.07 -0.09 0.00 0.00 -1.27 0.00 0.00 60.65 59.23 2qrr h LYS 43 Cb 0.61 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.36 2qrr h LYS 43 CO -0.04 0.47 0.00 0.66 -2.27 0.00 0.00 179.45 178.28 2qrr n TYR 44 N -4.31 0.00 -3.77 1.91 4.01 -0.82 -5.00 117.16 109.18 2qrr n TYR 44 Ca 0.01 -0.39 -0.23 0.00 -0.16 0.00 0.00 57.90 57.14 2qrr n TYR 44 Cb 0.22 -0.04 0.02 0.00 -0.31 0.00 0.00 39.34 39.23 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 -0.39 -1.25 -4.81 7.72 5.15 -1.12 -4.78 115.26 115.79 2qrr n ASN 45 Ca 0.00 -0.86 -0.36 0.00 -0.60 0.00 0.00 54.58 52.76 2qrr n ASN 45 Cb 0.21 -3.82 -0.07 0.00 -0.53 0.00 0.00 39.78 35.57 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 -3.70 5.41 -0.39 -1.44 -1.09 -1.10 -4.70 121.20 114.18 2qrr s ILE 46 Ca 0.06 0.18 -0.15 0.00 -2.23 0.00 0.00 60.65 58.50 2qrr s ILE 46 Cb -0.03 -3.40 0.01 0.00 -1.58 0.00 0.00 42.46 37.46 2qrr s ILE 46 CO 0.83 0.54 0.33 -1.81 -1.23 0.00 0.00 174.94 173.61 2qrr s ASP 47 N -0.43 6.13 -0.53 3.58 1.01 -0.39 -4.14 116.67 121.90 2qrr s ASP 47 Ca 0.12 -0.68 -0.23 0.00 0.71 0.00 0.00 52.55 52.47 2qrr s ASP 47 Cb -0.12 -2.18 0.04 0.00 1.01 0.00 0.00 42.92 41.68 2qrr s ASP 47 CO 0.01 -0.44 0.88 -0.69 0.21 0.00 0.00 175.17 175.14 2qrr s VAL 48 N 1.85 4.49 -0.50 -1.27 1.01 -1.26 -0.99 120.40 123.73 2qrr s VAL 48 Ca 0.08 0.20 -0.16 0.00 0.00 0.00 0.00 61.98 62.10 2qrr s VAL 48 Cb -0.18 -4.47 0.09 0.00 0.00 0.00 0.00 36.38 31.82 2qrr s VAL 48 CO 0.11 -1.01 0.47 -0.55 0.00 0.00 0.00 175.10 174.13 2qrr s SER 49 N 2.71 6.17 -0.14 3.32 0.15 0.41 -4.96 113.70 121.36 2qrr s SER 49 Ca 0.28 -1.42 -0.26 0.00 0.70 0.00 0.00 55.95 55.25 2qrr s SER 49 Cb -0.13 -2.21 -0.02 0.00 -1.71 0.00 0.00 66.02 61.95 2qrr s SER 49 CO 0.19 -0.77 0.88 -0.63 1.20 0.00 0.00 173.24 174.11 2qrr s ILE 50 N 1.82 4.86 -0.22 6.45 1.01 -1.26 -0.72 121.20 133.14 2qrr s ILE 50 Ca 0.06 1.75 -0.15 0.00 0.00 0.00 0.00 60.65 62.31 2qrr s ILE 50 Cb -0.25 -4.19 -0.18 0.00 0.01 0.00 0.00 42.46 37.85 2qrr s ILE 50 CO 0.06 0.04 0.05 0.18 0.00 0.00 0.00 174.94 175.27 2qrr n LEU 51 N 5.06 2.12 -3.94 2.97 4.77 0.38 -4.97 117.00 123.38 2qrr n LEU 51 Ca 0.05 0.31 -0.09 0.00 -0.03 0.00 0.00 56.01 56.26 2qrr n LEU 51 Cb 0.49 -0.95 -0.05 0.00 -2.33 0.00 0.00 43.42 40.58 2qrr n LEU 51 CO 0.49 0.52 0.23 -0.94 -1.33 0.00 0.00 177.39 176.36 2qrr s SER 52 N -7.03 -0.13 0.16 -1.43 1.04 -1.03 -5.00 113.70 100.28 2qrr s SER 52 Ca -0.31 -0.82 -0.24 0.00 0.48 0.00 0.00 55.95 55.06 2qrr s SER 52 Cb 0.09 0.60 0.06 0.00 0.10 0.00 0.00 66.02 66.87 2qrr s SER 52 CO 0.60 -1.15 0.86 -0.94 0.98 0.00 0.00 173.24 173.59 2qrr s SER 53 N -2.98 -0.25 -0.07 7.02 1.04 -1.26 -0.59 113.70 116.60 2qrr s SER 53 Ca 0.19 -0.36 0.18 0.00 0.48 0.00 0.00 55.95 56.43 2qrr s SER 53 Cb -0.01 0.54 0.34 0.00 0.10 0.00 0.00 66.02 66.98 2qrr s SER 53 CO 0.07 -0.97 1.15 -0.90 0.98 0.00 0.00 173.24 173.56 2qrr n ASP 54 N -0.43 0.41 -4.75 7.02 3.85 -1.26 -5.05 116.55 116.33 2qrr n ASP 54 Ca -0.07 -2.02 -0.41 0.00 -0.71 0.00 0.00 54.79 51.58 2qrr n ASP 54 Cb 0.61 -0.10 -0.03 0.00 -1.35 0.00 0.00 41.12 40.25 2qrr n ASP 54 CO 0.00 0.00 0.00 -0.76 -1.01 0.00 0.00 177.20 175.43 2qrr s LEU 55 N -0.94 4.42 0.14 -2.12 1.43 -1.26 -4.72 118.68 115.62 2qrr s LEU 55 Ca 0.23 2.55 0.04 0.00 -1.03 0.00 0.00 54.13 55.91 2qrr s LEU 55 Cb 0.29 -3.63 -0.04 0.00 0.03 0.00 0.00 46.19 42.84 2qrr s LEU 55 CO -0.10 -0.55 -0.09 -0.62 0.23 0.00 0.00 176.35 175.21 2qrr s ASP 56 N 0.04 1.66 -0.08 2.29 -1.08 0.09 -4.96 116.67 114.63 2qrr s ASP 56 Ca 0.54 -1.02 -0.01 0.00 -0.52 0.00 0.00 52.55 51.55 2qrr s ASP 56 Cb -0.39 0.01 0.03 0.00 -1.46 0.00 0.00 42.92 41.11 2qrr s ASP 56 CO 0.44 -0.36 -0.01 -0.47 0.52 0.00 0.00 175.17 175.28 2qrr s TYR 57 N -3.39 0.80 -0.17 -5.34 5.04 -1.26 -1.27 117.35 111.76 2qrr s TYR 57 Ca 0.16 -0.26 -0.20 0.00 -2.44 0.00 0.00 57.07 54.33 2qrr s TYR 57 Cb 0.03 -0.86 0.05 0.00 0.35 0.00 0.00 41.96 41.54 2qrr s TYR 57 CO -0.00 -0.35 0.54 0.00 -1.34 0.00 0.00 175.55 174.40 2qrr s ALA 58 N 1.85 -1.35 -1.59 3.97 0.00 -0.63 -4.92 121.76 119.09 2qrr s ALA 58 Ca 0.04 1.40 -0.02 0.00 0.00 0.00 0.00 51.96 53.38 2qrr s ALA 58 Cb -0.12 -0.69 0.00 0.00 0.00 0.00 0.00 23.12 22.30 2qrr s ALA 58 CO -0.05 -0.27 0.22 0.41 0.00 0.00 0.00 175.76 176.07 2qrr n GLY 59 N 2.41 -0.44 1.73 0.00 0.00 -1.26 -2.02 105.19 105.61 2qrr n GLY 59 Ca -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.20 0.57 2.94 -0.02 0.00 -1.26 -5.04 105.19 101.18 2qrr n GLY 60 Ca -0.18 -0.01 -0.20 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.00 0.64 -0.08 1.61 1.01 -0.86 -5.10 120.40 115.62 2qrr s VAL 61 Ca 0.00 -0.22 -0.15 0.00 0.00 0.00 0.00 61.98 61.61 2qrr s VAL 61 Cb 0.00 -0.63 -0.05 0.00 0.00 0.00 0.00 36.38 35.71 2qrr s VAL 61 CO 0.00 0.23 0.37 -0.75 0.00 0.00 0.00 175.10 174.95 2qrr s LYS 62 N 0.65 4.08 0.03 2.72 2.20 -1.26 -1.60 119.74 126.56 2qrr s LYS 62 Ca -0.09 0.29 -0.14 0.00 -0.36 0.00 0.00 55.97 55.67 2qrr s LYS 62 Cb -0.13 -3.33 0.02 0.00 -1.51 0.00 0.00 37.83 32.89 2qrr s LYS 62 CO 0.01 0.44 0.30 -0.59 -0.36 0.00 0.00 175.35 175.14 2qrr s PHE 63 N -0.23 -0.11 -1.31 4.03 -0.12 -0.40 -4.12 117.98 115.72 2qrr s PHE 63 Ca 0.21 0.02 0.00 0.00 -0.05 0.00 0.00 56.93 57.11 2qrr s PHE 63 Cb -0.15 0.09 0.00 0.00 -0.63 0.00 0.00 43.02 42.33 2qrr s PHE 63 CO 0.09 -0.47 0.00 0.41 -0.05 0.00 0.00 175.22 175.20 2qrr n GLY 64 N 0.75 0.47 3.16 1.99 0.00 -0.25 -0.73 105.19 110.58 2qrr n GLY 64 Ca -0.19 -1.49 -0.12 0.00 0.00 0.00 0.00 46.02 44.22 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 -3.27 -0.03 -0.03 1.61 1.01 0.24 -0.54 120.40 119.39 2qrr s VAL 67 Ca 0.00 0.12 -0.12 0.00 0.00 0.00 0.00 61.98 61.97 2qrr s VAL 67 Cb 0.00 -0.49 0.02 0.00 0.00 0.00 0.00 36.38 35.91 2qrr s VAL 67 CO 0.00 0.05 0.27 0.00 0.00 0.00 0.00 175.10 175.42 2qrr s ALA 68 N 1.27 -0.68 -0.11 5.51 0.00 -0.54 -0.47 121.76 126.73 2qrr s ALA 68 Ca -0.09 0.33 -0.16 0.00 0.00 0.00 0.00 51.96 52.04 2qrr s ALA 68 Cb -0.09 -0.02 -0.05 0.00 0.00 0.00 0.00 23.12 22.96 2qrr s ALA 68 CO -0.10 -0.23 0.39 -2.00 0.00 0.00 0.00 175.76 173.83 2qrr s GLU 69 N -1.07 4.21 -0.35 0.00 2.12 0.10 -0.73 118.70 122.98 2qrr s GLU 69 Ca -0.11 0.31 -0.08 0.00 0.36 0.00 0.00 54.97 55.44 2qrr s GLU 69 Cb -0.05 -3.39 0.03 0.00 0.26 0.00 0.00 34.13 30.98 2qrr s GLU 69 CO 0.03 0.30 0.15 -0.51 -0.54 0.00 0.00 175.26 174.69 2qrr s LEU 70 N 0.20 4.41 -0.28 2.70 1.43 -0.47 -0.45 118.68 126.22 2qrr s LEU 70 Ca 0.22 -0.99 -0.15 0.00 -1.03 0.00 0.00 54.13 52.19 2qrr s LEU 70 Cb -0.15 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.10 2qrr s LEU 70 CO 0.09 -0.33 0.36 -0.36 0.23 0.00 0.00 176.35 176.34 2qrr s PHE 71 N 1.49 3.24 0.00 0.29 0.08 -0.16 -4.05 117.98 118.87 2qrr s PHE 71 Ca 0.01 0.35 0.00 0.00 0.12 0.00 0.00 56.93 57.40 2qrr s PHE 71 Cb -0.19 -2.57 0.00 0.00 -0.57 0.00 0.00 43.02 39.69 2qrr s PHE 71 CO 0.05 -0.24 0.00 0.41 -0.10 0.00 0.00 175.22 175.33 2qrr n GLY 72 N 4.74 0.81 3.90 4.36 0.00 -1.26 -1.26 105.19 116.49 2qrr n GLY 72 Ca -0.09 -0.59 -0.28 0.00 0.00 0.00 0.00 46.02 45.06 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 2.00 6.31 0.23 1.61 2.20 -1.26 -4.87 114.94 121.16 2qrr s ASN 73 Ca 0.00 0.90 -0.06 0.00 -0.94 0.00 0.00 52.86 52.76 2qrr s ASN 73 Cb 0.00 -2.23 0.35 0.00 -2.00 0.00 0.00 41.25 37.36 2qrr s ASN 73 CO 0.00 -0.51 1.80 -0.08 -2.94 0.00 0.00 177.10 175.37 2qrr h GLU 74 N 0.50 0.67 -0.81 3.55 4.81 -1.99 0.24 114.58 121.55 2qrr h GLU 74 Ca -0.47 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 58.72 2qrr h GLU 74 Cb 1.20 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 30.39 2qrr h GLU 74 CO 0.62 0.45 0.51 0.37 -0.73 0.00 0.00 179.01 180.22 2qrr h GLN 75 N 0.69 1.09 -0.10 1.92 4.15 -2.00 -1.98 115.11 118.88 2qrr h GLN 75 Ca 0.36 -0.09 -0.16 0.00 0.77 0.00 0.00 58.65 59.53 2qrr h GLN 75 Cb 0.34 -0.23 0.01 0.00 0.21 0.00 0.00 27.48 27.80 2qrr h GLN 75 CO -0.25 0.76 -0.56 -0.44 -1.93 0.00 0.00 178.83 176.41 2qrr h ASP 76 N 1.11 0.67 -0.15 -0.69 3.32 -1.17 -2.28 116.42 117.22 2qrr h ASP 76 Ca 0.29 -0.65 -0.11 0.00 0.02 0.00 0.00 57.03 56.59 2qrr h ASP 76 Cb -0.07 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.27 2qrr h ASP 76 CO -0.06 1.21 -0.26 -2.24 -1.72 0.00 0.00 179.24 176.17 2qrr h ASP 77 N 0.17 0.63 -0.78 6.45 3.04 -0.67 -0.51 116.42 124.74 2qrr h ASP 77 Ca -0.04 -0.23 -0.04 0.00 -3.24 0.00 0.00 57.03 53.48 2qrr h ASP 77 Cb 1.20 -0.17 -0.03 0.00 -1.04 0.00 0.00 39.33 39.29 2qrr h ASP 77 CO 0.11 0.87 0.33 0.28 -2.04 0.00 0.00 179.24 178.79 2qrr h SER 78 N 0.54 1.07 -0.50 4.15 0.02 -1.35 -0.79 113.55 116.68 2qrr h SER 78 Ca 0.07 -0.16 -0.07 0.00 -0.84 0.00 0.00 61.79 60.79 2qrr h SER 78 Cb 0.73 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.97 2qrr h SER 78 CO 0.06 0.94 0.06 0.00 -1.14 0.00 0.00 176.83 176.74 2qrr h ALA 79 N 1.17 1.07 -0.22 3.77 0.00 -1.15 -1.57 119.26 122.33 2qrr h ALA 79 Ca 0.26 -0.25 -0.17 0.00 0.00 0.00 0.00 54.91 54.75 2qrr h ALA 79 Cb 0.19 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2qrr h ALA 79 CO -0.02 0.60 -0.53 0.00 0.00 0.00 0.00 179.25 179.29 2qrr h ALA 80 N 1.22 0.37 -0.49 0.00 0.00 -0.83 -0.00 119.26 119.52 2qrr h ALA 80 Ca 0.17 -0.51 -0.00 0.00 0.00 0.00 0.00 54.91 54.57 2qrr h ALA 80 Cb 0.41 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 2qrr h ALA 80 CO 0.01 0.56 0.29 0.82 0.00 0.00 0.00 179.25 180.94 2qrr h ILE 81 N 0.48 1.15 -0.52 0.00 2.04 -0.97 0.53 117.51 120.23 2qrr h ILE 81 Ca -0.00 -0.35 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 2qrr h ILE 81 Cb 1.14 0.50 -0.02 0.00 -0.74 0.00 0.00 36.82 37.69 2qrr h ILE 81 CO 0.12 0.16 0.27 -0.08 0.00 0.00 0.00 178.15 178.61 2qrr h GLU 82 N 0.66 0.73 -0.32 2.37 4.57 -1.13 -1.09 114.58 120.37 2qrr h GLU 82 Ca 0.18 -0.10 0.06 0.00 -1.18 0.00 0.00 59.36 58.32 2qrr h GLU 82 Cb -0.01 -0.14 -0.05 0.00 -0.16 0.00 0.00 28.75 28.39 2qrr h GLU 82 CO -0.03 0.59 -0.03 -0.92 -1.18 0.00 0.00 179.01 177.44 2qrr h TYR 83 N 0.69 -0.08 -0.45 0.92 3.20 -0.51 0.48 116.97 121.23 2qrr h TYR 83 Ca 0.18 0.03 0.07 0.00 3.14 0.00 0.00 58.73 62.14 2qrr h TYR 83 Cb 0.09 0.08 -0.06 0.00 1.54 0.00 0.00 36.73 38.38 2qrr h TYR 83 CO -0.01 -0.09 0.11 -0.07 -1.64 0.00 0.00 178.16 176.46 2qrr h LEU 84 N 0.05 0.05 -0.85 2.82 3.38 -0.62 -1.93 115.31 118.21 2qrr h LEU 84 Ca 0.15 0.07 0.01 0.00 0.09 0.00 0.00 57.88 58.21 2qrr h LEU 84 Cb 0.22 0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 2qrr h LEU 84 CO -0.29 0.06 0.56 0.03 0.09 0.00 0.00 178.44 178.90 2qrr h ARG 85 N 0.25 1.10 0.00 1.13 3.08 -0.51 -1.24 114.38 118.19 2qrr h ARG 85 Ca 0.22 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 60.18 2qrr h ARG 85 Cb 0.26 -0.25 -0.00 0.00 0.08 0.00 0.00 29.97 30.06 2qrr h ARG 85 CO -0.27 0.73 -0.11 1.49 -1.07 0.00 0.00 179.97 180.74 2qrr h GLU 86 N 1.14 0.00 -0.60 0.04 4.81 -0.60 -0.35 114.58 119.02 2qrr h GLU 86 Ca 0.32 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.55 2qrr h GLU 86 Cb -0.10 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.28 2qrr h GLU 86 CO -0.08 0.11 0.00 0.09 -0.73 0.00 0.00 179.01 178.40 2qrr n ASN 87 N -4.26 3.31 -2.02 1.04 4.13 -0.56 -4.93 115.26 111.97 2qrr n ASN 87 Ca -0.03 -2.29 -0.16 0.00 1.68 0.00 0.00 54.58 53.79 2qrr n ASN 87 Cb 0.19 -0.47 0.01 0.00 -1.54 0.00 0.00 39.78 37.97 2qrr n ASN 87 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 2qrr n ASN 88 N 0.67 -4.71 -4.74 6.41 3.02 -0.14 -0.93 115.26 114.84 2qrr n ASN 88 Ca 0.17 -0.13 -0.39 0.00 -0.03 0.00 0.00 54.58 54.20 2qrr n ASN 88 Cb 0.63 -3.67 -0.05 0.00 -0.61 0.00 0.00 39.78 36.07 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 -2.90 5.03 -0.28 2.41 1.01 -0.67 -3.80 120.40 121.20 2qrr s VAL 89 Ca 0.14 1.20 -0.23 0.00 0.00 0.00 0.00 61.98 63.08 2qrr s VAL 89 Cb -0.06 -3.92 -0.00 0.00 0.00 0.00 0.00 36.38 32.40 2qrr s VAL 89 CO 0.17 0.35 0.79 -0.54 0.00 0.00 0.00 175.10 175.86 2qrr s LYS 90 N 0.29 4.06 -0.21 2.72 1.02 -0.76 -3.92 119.74 122.94 2qrr s LYS 90 Ca 0.31 0.71 -0.03 0.00 0.02 0.00 0.00 55.97 56.98 2qrr s LYS 90 Cb -0.17 -3.69 -0.00 0.00 -0.52 0.00 0.00 37.83 33.45 2qrr s LYS 90 CO 0.15 -0.59 -0.07 0.08 -0.92 0.00 0.00 175.35 174.00 2qrr s VAL 91 N 2.87 3.14 -0.25 3.17 1.01 -1.26 -0.88 120.40 128.19 2qrr s VAL 91 Ca 0.33 -0.58 -0.08 0.00 0.00 0.00 0.00 61.98 61.65 2qrr s VAL 91 Cb -0.15 -2.42 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 2qrr s VAL 91 CO 0.10 0.43 0.08 -1.61 0.00 0.00 0.00 175.10 174.11 2qrr s GLU 92 N 1.44 3.68 -0.62 2.72 2.02 0.11 -4.97 118.70 123.09 2qrr s GLU 92 Ca 0.06 -0.46 -0.27 0.00 0.02 0.00 0.00 54.97 54.32 2qrr s GLU 92 Cb -0.14 -3.36 0.03 0.00 0.10 0.00 0.00 34.13 30.77 2qrr s GLU 92 CO -0.05 -0.19 1.16 0.08 0.02 0.00 0.00 175.26 176.28 2qrr s VAL 93 N 1.63 4.02 0.17 2.63 1.01 -1.26 -0.80 120.40 127.79 2qrr s VAL 93 Ca 0.06 0.59 0.19 0.00 0.00 0.00 0.00 61.98 62.83 2qrr s VAL 93 Cb -0.15 -4.74 0.15 0.00 0.00 0.00 0.00 36.38 31.63 2qrr s VAL 93 CO 0.04 -1.44 1.75 -0.07 0.00 0.00 0.00 175.10 175.38 2qrr h LEU 94 N 12.01 0.00 0.00 3.92 3.38 -0.89 -3.49 115.31 130.24 2qrr h LEU 94 Ca -0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.71 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 1.19 0.35 0.00 0.61 0.09 0.00 0.00 178.44 180.68 2qrr n GLY 95 N 0.21 -0.85 3.06 0.83 0.00 -1.22 -4.86 105.19 102.35 2qrr n GLY 95 Ca -0.00 -1.22 -0.24 0.00 0.00 0.00 0.00 46.02 44.56 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 -2.97 1.42 -0.28 1.61 2.02 0.85 -0.91 117.35 119.09 2qrr s TYR 96 Ca 0.00 -0.44 -0.12 0.00 -0.37 0.00 0.00 57.07 56.14 2qrr s TYR 96 Cb 0.00 -1.00 -0.05 0.00 -0.40 0.00 0.00 41.96 40.51 2qrr s TYR 96 CO 0.00 -0.19 0.22 0.08 -1.57 0.00 0.00 175.55 174.09 2qrr s VAL 97 N 0.33 5.29 -2.20 0.71 1.01 0.24 -0.12 120.40 125.67 2qrr s VAL 97 Ca -0.08 0.23 0.18 0.00 0.00 0.00 0.00 61.98 62.31 2qrr s VAL 97 Cb -0.13 -3.56 0.14 0.00 0.00 0.00 0.00 36.38 32.83 2qrr s VAL 97 CO 0.02 0.23 1.06 -0.11 0.00 0.00 0.00 175.10 176.30