#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wwu s SER 2 N 0.00 5.80 0.17 1.61 1.04 -1.26 -5.13 113.70 115.95 1wwu s SER 2 Ca 0.00 -0.28 -0.24 0.00 0.48 0.00 0.00 55.95 55.92 1wwu s SER 2 Cb 0.00 -0.96 0.07 0.00 0.10 0.00 0.00 66.02 65.22 1wwu s SER 2 CO 0.00 -0.61 0.97 -0.94 0.98 0.00 0.00 173.24 173.64 1wwu s SER 3 N -4.26 -0.12 0.00 7.02 1.04 -1.26 -5.16 113.70 110.96 1wwu s SER 3 Ca 0.50 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 56.41 1wwu s SER 3 Cb -0.10 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.53 1wwu s SER 3 CO 0.32 -0.97 0.00 0.61 0.98 0.00 0.00 173.24 174.18 1wwu n GLY 4 N -0.53 1.40 0.05 7.32 0.00 -1.26 -5.06 105.19 107.11 1wwu n GLY 4 Ca -0.05 0.34 -0.13 0.00 0.00 0.00 0.00 46.02 46.18 1wwu n GLY 4 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1wwu h SER 5 N 0.00 0.01 -7.10 1.61 0.87 -2.09 -3.46 113.55 103.39 1wwu h SER 5 Ca 0.00 -0.44 -0.61 0.00 -1.23 0.00 0.00 61.79 59.51 1wwu h SER 5 Cb 0.00 -0.00 -0.34 0.00 -0.44 0.00 0.00 62.40 61.62 1wwu h SER 5 CO 0.00 0.45 -0.90 -1.20 -0.53 0.00 0.00 176.83 174.65 1wwu n SER 6 N -4.87 -1.90 -2.23 6.23 7.64 -1.26 -4.91 113.62 112.32 1wwu n SER 6 Ca -0.08 -1.20 0.00 0.00 1.01 0.00 0.00 58.87 58.60 1wwu n SER 6 Cb 0.23 -1.85 0.00 0.00 -1.01 0.00 0.00 64.21 61.58 1wwu n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wwu n GLY 7 N -1.26 -0.20 2.97 0.23 0.00 -1.26 -5.06 105.19 100.61 1wwu n GLY 7 Ca 0.07 -1.74 -0.31 0.00 0.00 0.00 0.00 46.02 44.05 1wwu n GLY 7 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1wwu s PHE 8 N 0.23 3.39 0.22 1.61 5.36 -1.26 -5.09 117.98 122.43 1wwu s PHE 8 Ca 0.00 -2.95 -0.30 0.00 -0.96 0.00 0.00 56.93 52.72 1wwu s PHE 8 Cb 0.00 -2.77 -0.15 0.00 -0.34 0.00 0.00 43.02 39.75 1wwu s PHE 8 CO 0.00 -0.88 0.94 0.54 -1.46 0.00 0.00 175.22 174.36 1wwu n ARG 9 N 3.94 0.91 -4.25 10.12 5.12 -1.26 -4.98 116.66 126.26 1wwu n ARG 9 Ca 0.04 0.32 -0.26 0.00 -1.93 0.00 0.00 57.85 56.02 1wwu n ARG 9 Cb 0.39 -1.64 -0.08 0.00 -1.16 0.00 0.00 32.46 29.96 1wwu n ARG 9 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 1wwu s VAL 10 N -0.76 3.50 0.06 1.55 -7.23 -1.26 -5.05 120.40 111.21 1wwu s VAL 10 Ca 0.65 -1.59 -0.18 0.00 -1.81 0.00 0.00 61.98 59.05 1wwu s VAL 10 Cb -0.82 -2.77 -0.15 0.00 0.56 0.00 0.00 36.38 33.20 1wwu s VAL 10 CO 0.57 -0.16 1.30 -0.08 -0.31 0.00 0.00 175.10 176.42 1wwu h GLU 11 N 2.61 0.53 -5.30 4.82 4.57 -2.08 -3.46 114.58 116.26 1wwu h GLU 11 Ca -0.46 -0.35 -0.33 0.00 -1.18 0.00 0.00 59.36 57.04 1wwu h GLU 11 Cb 1.21 0.05 -0.20 0.00 -0.16 0.00 0.00 28.75 29.65 1wwu h GLU 11 CO 0.57 0.96 -0.47 2.89 -1.18 0.00 0.00 179.01 181.79 1wwu n ARG 12 N -4.32 -1.12 -3.14 1.92 -4.01 -1.26 -4.77 116.66 99.96 1wwu n ARG 12 Ca -0.06 0.07 -0.44 0.00 -1.04 0.00 0.00 57.85 56.37 1wwu n ARG 12 Cb 0.51 -3.05 0.00 0.00 -3.04 0.00 0.00 32.46 26.88 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.13 -3.04 0.00 0.00 177.63 173.46 1wwu n SER 13 N -1.26 5.59 -4.13 2.89 3.41 -1.26 -4.99 113.62 113.87 1wwu n SER 13 Ca 0.06 -3.09 -0.21 0.00 -0.26 0.00 0.00 58.87 55.37 1wwu n SER 13 Cb 0.30 -1.41 -0.14 0.00 -0.26 0.00 0.00 64.21 62.70 1wwu n SER 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1wwu s GLN 14 N -0.83 0.99 0.18 4.33 -2.07 -1.26 -5.05 119.66 115.95 1wwu s GLN 14 Ca 0.34 -0.68 -0.06 0.00 -1.82 0.00 0.00 55.36 53.14 1wwu s GLN 14 Cb -0.05 -0.99 0.09 0.00 -1.09 0.00 0.00 33.01 30.97 1wwu s GLN 14 CO -0.03 0.25 1.53 -1.00 -1.32 0.00 0.00 175.29 174.73 1wwu h PRO 15 N 5.18 0.74 -5.42 9.60 0.13 -2.04 -3.44 132.00 136.75 1wwu h PRO 15 Ca -0.37 -0.39 -0.46 0.00 -0.87 0.00 0.00 66.00 63.91 1wwu h PRO 15 Cb 1.17 0.01 -0.25 0.00 0.13 0.00 0.00 31.00 32.07 1wwu h PRO 15 CO 0.45 1.01 -0.80 0.00 -0.23 0.00 0.00 178.00 178.43 1wwu s ALA 16 N -4.30 1.25 0.05 -0.56 0.00 -1.26 -5.06 121.76 111.89 1wwu s ALA 16 Ca -0.09 -0.86 -0.03 0.00 0.00 0.00 0.00 51.96 50.98 1wwu s ALA 16 Cb 0.12 -0.20 -0.01 0.00 0.00 0.00 0.00 23.12 23.03 1wwu s ALA 16 CO 0.85 0.24 -0.06 -1.13 0.00 0.00 0.00 175.76 175.67 1wwu n SER 17 N 1.88 1.24 -3.84 0.00 3.41 -1.26 -5.08 113.62 109.97 1wwu n SER 17 Ca -0.18 0.17 -0.14 0.00 -0.26 0.00 0.00 58.87 58.46 1wwu n SER 17 Cb 0.54 -0.40 -0.15 0.00 -0.26 0.00 0.00 64.21 63.94 1wwu n SER 17 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1wwu s GLN 18 N -2.14 0.04 0.06 4.33 -0.44 -1.26 -5.13 119.66 115.12 1wwu s GLN 18 Ca -0.05 0.06 -0.31 0.00 -2.50 0.00 0.00 55.36 52.57 1wwu s GLN 18 Cb 0.01 -0.16 -0.07 0.00 -1.64 0.00 0.00 33.01 31.15 1wwu s GLN 18 CO 0.07 -0.06 1.40 -1.25 0.50 0.00 0.00 175.29 175.95 1wwu s PRO 19 N 0.45 4.30 -0.11 1.67 0.04 -1.26 -4.98 135.00 135.11 1wwu s PRO 19 Ca -0.04 2.03 -0.03 0.00 0.04 0.00 0.00 61.00 63.00 1wwu s PRO 19 Cb -0.06 -3.42 0.04 0.00 0.04 0.00 0.00 34.50 31.11 1wwu s PRO 19 CO -0.01 -0.51 0.04 -1.17 0.04 0.00 0.00 177.00 175.39 1wwu s LEU 20 N 1.77 0.56 0.00 -3.56 0.20 -1.26 -4.93 118.68 111.46 1wwu s LEU 20 Ca 0.65 -0.33 0.03 0.00 0.69 0.00 0.00 54.13 55.17 1wwu s LEU 20 Cb -0.34 -0.36 -0.01 0.00 -0.43 0.00 0.00 46.19 45.05 1wwu s LEU 20 CO 0.29 -0.27 0.12 0.35 -0.29 0.00 0.00 176.35 176.55 1wwu n THR 21 N 5.19 0.00 0.13 3.68 -2.24 -1.26 -4.98 114.28 114.80 1wwu n THR 21 Ca -0.07 -2.09 -0.02 0.00 -2.27 0.00 0.00 64.05 59.61 1wwu n THR 21 Cb 0.49 0.74 0.15 0.00 -2.10 0.00 0.00 70.33 69.60 1wwu n THR 21 CO 0.00 0.00 0.00 1.88 -0.57 0.00 0.00 175.07 176.38 1wwu h TYR 22 N 1.58 0.00 0.00 4.78 0.05 -1.99 -2.84 116.97 118.55 1wwu h TYR 22 Ca -0.28 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.50 1wwu h TYR 22 Cb 1.07 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.81 1wwu h TYR 22 CO 0.00 0.65 0.00 1.49 -1.05 0.00 0.00 178.16 179.25 1wwu h GLU 23 N 0.00 0.00 -6.49 4.88 4.22 -1.96 -3.37 114.58 111.87 1wwu h GLU 23 Ca -0.01 0.00 -0.53 0.00 0.08 0.00 0.00 59.36 58.90 1wwu h GLU 23 Cb 1.16 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.40 1wwu h GLU 23 CO 0.08 0.00 0.45 -1.12 -2.18 0.00 0.00 179.01 176.24 1wwu s SER 24 N -4.39 7.27 0.35 1.04 0.01 -1.07 -4.95 113.70 111.96 1wwu s SER 24 Ca 0.04 1.85 0.00 0.00 1.31 0.00 0.00 55.95 59.15 1wwu s SER 24 Cb 0.09 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.74 1wwu s SER 24 CO 0.41 -0.31 0.00 0.61 0.41 0.00 0.00 173.24 174.37 1wwu n GLY 25 N 2.82 -0.17 0.13 3.44 0.00 -1.26 0.06 105.19 110.22 1wwu n GLY 25 Ca 0.06 -1.77 0.12 0.00 0.00 0.00 0.00 46.02 44.44 1wwu n GLY 25 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wwu n PRO 26 N -0.48 0.20 0.06 1.61 -0.04 -1.25 -2.10 135.00 132.99 1wwu n PRO 26 Ca 0.00 0.43 -0.10 0.00 -0.04 0.00 0.00 63.50 63.79 1wwu n PRO 26 Cb 0.00 -1.88 0.02 0.00 -0.04 0.00 0.00 33.50 31.60 1wwu n PRO 26 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1wwu h ASP 27 N 0.00 0.45 0.13 3.54 3.32 -1.87 -3.19 116.42 118.81 1wwu h ASP 27 Ca 0.00 -0.31 -0.35 0.00 0.02 0.00 0.00 57.03 56.39 1wwu h ASP 27 Cb 0.36 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 1wwu h ASP 27 CO 0.00 1.05 -1.88 -0.33 -1.72 0.00 0.00 179.24 176.37 1wwu h GLU 28 N 0.25 0.28 -1.03 3.56 4.39 -1.86 -3.34 114.58 116.84 1wwu h GLU 28 Ca -0.04 -0.49 0.26 0.00 0.34 0.00 0.00 59.36 59.44 1wwu h GLU 28 Cb 1.34 0.18 -0.08 0.00 -0.10 0.00 0.00 28.75 30.09 1wwu h GLU 28 CO 0.13 1.23 0.67 0.28 -1.16 0.00 0.00 179.01 180.16 1wwu h VAL 29 N 0.01 0.54 0.00 3.13 2.07 -1.52 0.62 116.25 121.10 1wwu h VAL 29 Ca -0.40 -0.12 -0.14 0.00 0.82 0.00 0.00 66.70 66.86 1wwu h VAL 29 Cb 2.00 0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.91 1wwu h VAL 29 CO 0.09 0.06 -0.67 -0.09 0.02 0.00 0.00 177.57 176.99 1wwu h ARG 30 N 0.35 0.00 -0.06 1.57 1.12 -1.69 -3.12 114.38 112.54 1wwu h ARG 30 Ca 0.57 0.00 -0.08 0.00 -1.11 0.00 0.00 59.98 59.36 1wwu h ARG 30 Cb 1.52 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 31.48 1wwu h ARG 30 CO -0.24 0.67 -0.26 0.00 -3.11 0.00 0.00 179.97 177.02 1wwu h ALA 31 N 1.33 0.12 -0.21 2.80 0.00 0.06 -2.79 119.26 120.56 1wwu h ALA 31 Ca -0.01 -0.42 0.05 0.00 0.00 0.00 0.00 54.91 54.54 1wwu h ALA 31 Cb 1.22 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.95 1wwu h ALA 31 CO 0.09 0.13 -0.15 2.35 0.00 0.00 0.00 179.25 181.66 1wwu h TRP 32 N -0.23 -0.37 -0.08 0.00 7.01 -1.19 0.33 115.95 121.42 1wwu h TRP 32 Ca -0.01 0.03 0.02 0.00 2.11 0.00 0.00 58.89 61.04 1wwu h TRP 32 Cb 0.90 0.20 -0.02 0.00 -2.10 0.00 0.00 29.16 28.14 1wwu h TRP 32 CO 0.13 -0.22 -0.06 -0.07 -2.79 0.00 0.00 178.44 175.43 1wwu h LEU 33 N -0.15 -0.20 -1.52 0.65 3.38 -1.63 -1.86 115.31 113.99 1wwu h LEU 33 Ca 0.12 0.04 0.08 0.00 0.09 0.00 0.00 57.88 58.22 1wwu h LEU 33 Cb 0.33 0.10 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 1wwu h LEU 33 CO -0.30 -0.09 0.43 -0.33 0.09 0.00 0.00 178.44 178.24 1wwu h GLU 34 N -0.08 0.54 -0.76 1.13 4.39 -1.16 -0.79 114.58 117.86 1wwu h GLU 34 Ca 0.05 -0.03 0.05 0.00 0.34 0.00 0.00 59.36 59.77 1wwu h GLU 34 Cb 0.15 -0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 28.64 1wwu h GLU 34 CO -0.13 0.36 0.50 0.00 -1.16 0.00 0.00 179.01 178.58 1wwu h ALA 35 N 1.66 1.60 0.00 3.43 0.00 -0.08 -0.87 119.26 125.00 1wwu h ALA 35 Ca 0.30 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.13 1wwu h ALA 35 Cb 0.43 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1wwu h ALA 35 CO -0.09 0.31 -0.24 0.87 0.00 0.00 0.00 179.25 180.09 1wwu h LYS 36 N 0.88 0.00 -4.11 0.00 1.79 -1.00 -3.48 116.57 110.65 1wwu h LYS 36 Ca 0.31 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.58 1wwu h LYS 36 Cb 0.13 0.00 0.10 0.00 -1.58 0.00 0.00 32.23 30.88 1wwu h LYS 36 CO -0.10 0.23 -0.45 0.00 -1.08 0.00 0.00 179.45 178.05 1wwu n ALA 37 N -2.16 -1.11 0.08 3.86 0.00 -0.33 -4.99 120.51 115.86 1wwu n ALA 37 Ca 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 53.44 53.46 1wwu n ALA 37 Cb 0.62 -2.06 -0.02 0.00 0.00 0.00 0.00 19.45 18.00 1wwu n ALA 37 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1wwu h PHE 38 N -1.24 -0.20 -1.45 0.00 0.04 -1.83 -3.50 116.94 108.77 1wwu h PHE 38 Ca -0.35 -0.00 0.23 0.00 2.80 0.00 0.00 57.97 60.64 1wwu h PHE 38 Cb 1.21 0.07 -0.21 0.00 2.20 0.00 0.00 35.95 39.22 1wwu h PHE 38 CO 0.27 -0.12 0.79 -1.12 -0.60 0.00 0.00 178.31 177.53 1wwu s SER 39 N -3.19 -0.15 0.49 2.17 0.01 -1.26 -5.02 113.70 106.75 1wwu s SER 39 Ca -0.03 0.05 0.32 0.00 1.31 0.00 0.00 55.95 57.60 1wwu s SER 39 Cb 0.00 0.15 1.32 0.00 0.21 0.00 0.00 66.02 67.71 1wwu s SER 39 CO 0.09 -0.23 1.94 1.55 0.41 0.00 0.00 173.24 177.01 1wwu h PRO 40 N 2.07 0.00 0.03 12.44 0.13 -1.99 -2.28 132.00 142.40 1wwu h PRO 40 Ca -0.10 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.89 1wwu h PRO 40 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1wwu h PRO 40 CO 0.24 0.00 -0.73 -0.09 -0.23 0.00 0.00 178.00 177.19 1wwu h ARG 41 N 0.00 0.07 -0.34 0.86 9.65 -1.98 -3.02 114.38 119.62 1wwu h ARG 41 Ca 0.00 -0.12 -0.06 0.00 -1.10 0.00 0.00 59.98 58.70 1wwu h ARG 41 Cb 0.46 0.05 -0.02 0.00 -1.39 0.00 0.00 29.97 29.07 1wwu h ARG 41 CO 0.00 1.06 -0.05 -0.84 2.80 0.00 0.00 179.97 182.94 1wwu h ILE 42 N -0.82 1.22 -0.29 1.20 -0.00 -1.92 0.17 117.51 117.07 1wwu h ILE 42 Ca -0.18 -0.90 -0.11 0.00 -0.00 0.00 0.00 64.86 63.67 1wwu h ILE 42 Cb 1.29 1.02 -0.01 0.00 -0.00 0.00 0.00 36.82 39.13 1wwu h ILE 42 CO -0.04 0.30 -0.23 0.58 -0.00 0.00 0.00 178.15 178.76 1wwu h VAL 43 N 0.51 1.30 0.00 0.16 2.07 -1.55 0.61 116.25 119.35 1wwu h VAL 43 Ca 0.10 -1.38 -0.06 0.00 0.82 0.00 0.00 66.70 66.18 1wwu h VAL 43 Cb 0.41 1.55 -0.01 0.00 -1.52 0.00 0.00 31.29 31.72 1wwu h VAL 43 CO 0.02 0.44 -0.28 -0.33 0.02 0.00 0.00 177.57 177.44 1wwu h GLU 44 N 0.41 0.00 0.00 1.57 4.39 -1.37 1.79 114.58 121.37 1wwu h GLU 44 Ca 0.05 0.00 -0.29 0.00 0.34 0.00 0.00 59.36 59.46 1wwu h GLU 44 Cb 0.79 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.39 1wwu h GLU 44 CO 0.06 0.28 -1.69 -0.91 -1.16 0.00 0.00 179.01 175.60 1wwu h ASN 45 N 0.00 0.01 0.00 1.42 2.35 -0.56 -3.38 115.58 115.42 1wwu h ASN 45 Ca -0.00 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.74 1wwu h ASN 45 Cb 1.05 -0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.41 1wwu h ASN 45 CO 0.04 1.01 -1.38 0.18 -1.65 0.00 0.00 177.43 175.63 1wwu n LEU 46 N -3.06 0.28 0.00 1.61 4.77 0.21 -4.34 117.00 116.47 1wwu n LEU 46 Ca -0.16 -0.19 0.09 0.00 -0.03 0.00 0.00 56.01 55.72 1wwu n LEU 46 Cb 1.05 0.00 0.52 0.00 -2.33 0.00 0.00 43.42 42.65 1wwu n LEU 46 CO 0.45 0.07 0.75 0.61 -1.33 0.00 0.00 177.39 177.94 1wwu n GLY 47 N 1.50 -0.76 0.00 -0.72 0.00 0.61 -2.50 105.19 103.32 1wwu n GLY 47 Ca -0.01 -0.11 0.09 0.00 0.00 0.00 0.00 46.02 45.99 1wwu n GLY 47 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1wwu n ILE 48 N -0.86 0.00 -2.94 -0.61 -6.64 -1.26 -4.34 119.36 102.72 1wwu n ILE 48 Ca 0.13 -0.27 -0.30 0.00 -1.77 0.00 0.00 62.75 60.54 1wwu n ILE 48 Cb 0.06 0.48 -0.03 0.00 -1.44 0.00 0.00 39.64 38.71 1wwu n ILE 48 CO 0.00 0.00 0.00 -0.76 -1.77 0.00 0.00 176.55 174.02 1wwu s LEU 49 N -3.62 3.88 0.00 7.28 1.43 -1.04 -4.80 118.68 121.80 1wwu s LEU 49 Ca -0.01 1.10 -0.09 0.00 -1.03 0.00 0.00 54.13 54.10 1wwu s LEU 49 Cb 0.12 -3.97 0.13 0.00 0.03 0.00 0.00 46.19 42.50 1wwu s LEU 49 CO 0.73 -0.36 0.77 0.35 0.23 0.00 0.00 176.35 178.07 1wwu n THR 50 N -1.16 0.00 0.29 5.49 -2.24 -1.26 -3.91 114.28 111.49 1wwu n THR 50 Ca 0.02 -0.59 -0.18 0.00 -2.27 0.00 0.00 64.05 61.02 1wwu n THR 50 Cb 0.54 -1.68 -0.10 0.00 -2.10 0.00 0.00 70.33 66.99 1wwu n THR 50 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 1wwu h GLY 51 N -0.99 -1.25 0.91 3.38 0.00 -0.53 -1.56 103.07 103.03 1wwu h GLY 51 Ca -0.25 0.59 -0.10 0.00 0.00 0.00 0.00 47.33 47.57 1wwu h GLY 51 CO 0.18 -0.37 -0.24 -0.56 0.00 0.00 0.00 176.54 175.55 1wwu h PRO 52 N -1.00 0.61 -1.00 4.80 0.13 -1.81 -2.72 132.00 131.01 1wwu h PRO 52 Ca -0.06 -0.32 0.19 0.00 -0.87 0.00 0.00 66.00 64.94 1wwu h PRO 52 Cb 0.87 0.01 -0.11 0.00 0.13 0.00 0.00 31.00 31.91 1wwu h PRO 52 CO -0.07 0.92 0.61 1.96 -0.23 0.00 0.00 178.00 181.19 1wwu h GLN 53 N 0.32 0.74 0.28 0.86 4.20 -1.92 0.16 115.11 119.76 1wwu h GLN 53 Ca 0.04 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.69 1wwu h GLN 53 Cb 0.80 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.41 1wwu h GLN 53 CO 0.06 0.49 -0.13 1.25 -0.67 0.00 0.00 178.83 179.83 1wwu h LEU 54 N 0.77 -0.32 -1.83 1.46 5.85 -1.25 -3.21 115.31 116.78 1wwu h LEU 54 Ca 0.58 -0.18 0.24 0.00 0.84 0.00 0.00 57.88 59.36 1wwu h LEU 54 Cb 0.90 0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.96 1wwu h LEU 54 CO -0.38 0.17 0.61 -0.26 -0.34 0.00 0.00 178.44 178.24 1wwu h PHE 55 N -0.98 0.19 -0.05 1.25 0.04 -1.12 0.38 116.94 116.66 1wwu h PHE 55 Ca -0.04 0.01 0.01 0.00 2.80 0.00 0.00 57.97 60.75 1wwu h PHE 55 Cb 0.48 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.57 1wwu h PHE 55 CO 0.04 0.04 0.04 1.03 -0.60 0.00 0.00 178.31 178.87 1wwu h SER 56 N 0.14 0.00 -2.99 2.17 0.87 -0.70 -3.40 113.55 109.64 1wwu h SER 56 Ca 0.43 0.00 -0.57 0.00 -1.23 0.00 0.00 61.79 60.42 1wwu h SER 56 Cb 1.50 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 63.41 1wwu h SER 56 CO -0.07 0.00 0.84 -0.76 -0.53 0.00 0.00 176.83 176.32 1wwu s LEU 57 N -8.46 4.16 0.00 2.23 1.43 0.13 -5.03 118.68 113.14 1wwu s LEU 57 Ca -0.05 1.59 -0.00 0.00 -1.03 0.00 0.00 54.13 54.64 1wwu s LEU 57 Cb 0.16 -3.54 0.08 0.00 0.03 0.00 0.00 46.19 42.92 1wwu s LEU 57 CO 0.62 -0.71 0.52 -0.46 0.23 0.00 0.00 176.35 176.55 1wwu n ASN 58 N 6.37 0.69 -0.08 2.29 0.23 -1.26 -4.67 115.26 118.82 1wwu n ASN 58 Ca 0.13 -1.58 -0.05 0.00 -0.53 0.00 0.00 54.58 52.54 1wwu n ASN 58 Cb 0.45 -0.34 -0.04 0.00 -2.08 0.00 0.00 39.78 37.77 1wwu n ASN 58 CO 0.00 0.00 0.00 0.50 -0.93 0.00 0.00 177.26 176.83 1wwu h LYS 59 N 0.00 -0.12 -0.85 -3.83 3.64 -1.94 0.28 116.57 113.74 1wwu h LYS 59 Ca -0.17 0.01 0.20 0.00 -1.27 0.00 0.00 60.65 59.42 1wwu h LYS 59 Cb 0.63 0.03 -0.12 0.00 -0.41 0.00 0.00 32.23 32.36 1wwu h LYS 59 CO 0.18 -0.08 0.33 1.05 -2.27 0.00 0.00 179.45 178.66 1wwu h GLU 60 N -0.13 0.35 0.74 1.90 4.11 -1.96 0.27 114.58 119.86 1wwu h GLU 60 Ca 0.04 -0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.41 1wwu h GLU 60 Cb 0.23 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.40 1wwu h GLU 60 CO -0.27 0.23 -0.42 0.93 0.07 0.00 0.00 179.01 179.56 1wwu h GLU 61 N 0.36 -1.03 -0.90 1.06 4.39 -1.36 0.60 114.58 117.69 1wwu h GLU 61 Ca 0.52 0.07 0.11 0.00 0.34 0.00 0.00 59.36 60.40 1wwu h GLU 61 Cb 0.96 0.24 -0.07 0.00 -0.10 0.00 0.00 28.75 29.77 1wwu h GLU 61 CO -0.53 -0.69 0.58 -0.07 -1.16 0.00 0.00 179.01 177.14 1wwu h LEU 62 N -1.07 0.77 -1.50 1.33 3.38 0.15 0.20 115.31 118.57 1wwu h LEU 62 Ca -0.10 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 1wwu h LEU 62 Cb 0.85 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 1wwu h LEU 62 CO 0.13 0.43 -0.15 0.11 0.09 0.00 0.00 178.44 179.05 1wwu h LYS 63 N 0.84 0.00 0.00 1.13 1.57 -0.25 -0.73 116.57 119.14 1wwu h LYS 63 Ca 0.43 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 59.02 1wwu h LYS 63 Cb 0.51 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.79 1wwu h LYS 63 CO -0.20 0.15 -0.91 0.87 -0.57 0.00 0.00 179.45 178.79 1wwu h LYS 64 N 0.00 0.02 0.00 3.15 1.57 0.18 -1.80 116.57 119.69 1wwu h LYS 64 Ca -0.00 -0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 58.69 1wwu h LYS 64 Cb 0.55 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.86 1wwu h LYS 64 CO 0.02 0.91 -0.43 0.28 -0.57 0.00 0.00 179.45 179.67 1wwu h VAL 65 N 0.01 0.65 0.06 0.50 2.07 -1.04 -3.42 116.25 115.08 1wwu h VAL 65 Ca -0.02 -1.61 -0.00 0.00 0.82 0.00 0.00 66.70 65.90 1wwu h VAL 65 Cb 1.60 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 32.72 1wwu h VAL 65 CO 0.12 0.22 -0.03 0.00 0.02 0.00 0.00 177.57 177.90 1wwu n GLY 67 N 1.42 1.34 0.09 0.00 0.00 -0.67 -4.86 105.19 102.50 1wwu n GLY 67 Ca -0.01 -0.47 -0.13 0.00 0.00 0.00 0.00 46.02 45.41 1wwu n GLY 67 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wwu n GLU 68 N 0.00 0.51 -0.32 1.61 1.02 -1.26 -4.36 120.64 117.84 1wwu n GLU 68 Ca 0.00 0.49 0.09 0.00 -0.02 0.00 0.00 57.16 57.72 1wwu n GLU 68 Cb 0.00 -1.66 0.30 0.00 -0.02 0.00 0.00 31.44 30.06 1wwu n GLU 68 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1wwu h GLU 69 N -1.00 0.83 -1.88 3.49 4.22 -1.96 -1.65 114.58 116.64 1wwu h GLU 69 Ca -0.17 -0.05 0.56 0.00 0.08 0.00 0.00 59.36 59.77 1wwu h GLU 69 Cb 0.91 -0.19 -0.09 0.00 0.50 0.00 0.00 28.75 29.89 1wwu h GLU 69 CO -0.10 0.55 1.33 0.41 -2.18 0.00 0.00 179.01 179.02 1wwu n GLY 70 N -1.39 -0.96 0.26 1.92 0.00 -1.26 0.13 105.19 103.89 1wwu n GLY 70 Ca 0.18 0.70 -0.06 0.00 0.00 0.00 0.00 46.02 46.84 1wwu n GLY 70 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1wwu h VAL 71 N 0.00 1.18 -0.35 1.61 2.07 -1.54 -2.10 116.25 117.12 1wwu h VAL 71 Ca 0.93 -0.36 -0.16 0.00 0.82 0.00 0.00 66.70 67.93 1wwu h VAL 71 Cb 3.62 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 33.62 1wwu h VAL 71 CO -0.08 0.18 -0.43 -0.09 0.02 0.00 0.00 177.57 177.17 1wwu h ARG 72 N 0.89 0.89 -0.09 1.57 2.43 0.80 -3.12 114.38 117.76 1wwu h ARG 72 Ca 0.24 -0.49 0.03 0.00 -0.81 0.00 0.00 59.98 58.95 1wwu h ARG 72 Cb -0.07 0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 29.47 1wwu h ARG 72 CO -0.05 1.13 -0.12 0.28 -1.51 0.00 0.00 179.97 179.71 1wwu h VAL 73 N 0.71 0.68 -0.93 0.20 2.07 -1.20 -1.88 116.25 115.90 1wwu h VAL 73 Ca 0.05 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.70 1wwu h VAL 73 Cb 1.01 0.68 -0.09 0.00 -1.52 0.00 0.00 31.29 31.38 1wwu h VAL 73 CO 0.10 0.00 0.56 0.22 0.02 0.00 0.00 177.57 178.47 1wwu h TYR 74 N -0.16 1.00 -0.90 1.57 3.20 -1.41 0.17 116.97 120.45 1wwu h TYR 74 Ca 0.07 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.95 1wwu h TYR 74 Cb 0.26 -0.31 -0.04 0.00 1.54 0.00 0.00 36.73 38.18 1wwu h TYR 74 CO -0.22 0.35 0.48 1.03 -1.64 0.00 0.00 178.16 178.16 1wwu h SER 75 N 0.85 1.13 0.39 -2.11 0.87 -1.31 -1.93 113.55 111.45 1wwu h SER 75 Ca 0.48 -0.11 -0.18 0.00 -1.23 0.00 0.00 61.79 60.74 1wwu h SER 75 Cb 0.53 -0.29 -0.01 0.00 -0.44 0.00 0.00 62.40 62.20 1wwu h SER 75 CO -0.29 0.92 -0.76 1.56 -0.53 0.00 0.00 176.83 177.72 1wwu h GLN 76 N 1.26 0.30 -0.47 2.24 1.08 -0.37 -3.24 115.11 115.90 1wwu h GLN 76 Ca 0.31 -0.26 -0.02 0.00 -1.45 0.00 0.00 58.65 57.23 1wwu h GLN 76 Cb 0.05 0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.52 1wwu h GLN 76 CO -0.05 0.93 0.22 -0.07 -0.95 0.00 0.00 178.83 178.91 1wwu h LEU 77 N 0.19 0.63 0.01 1.46 3.38 -0.29 -3.13 115.31 117.56 1wwu h LEU 77 Ca -0.03 -0.14 0.03 0.00 0.09 0.00 0.00 57.88 57.83 1wwu h LEU 77 Cb 1.34 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.88 1wwu h LEU 77 CO 0.12 0.59 -0.41 0.71 0.09 0.00 0.00 178.44 179.55 1wwu h THR 78 N 0.62 0.17 -1.80 0.22 1.35 -1.39 0.21 112.91 112.30 1wwu h THR 78 Ca 0.16 0.00 0.54 0.00 -0.55 0.00 0.00 66.41 66.56 1wwu h THR 78 Cb 0.14 0.17 -0.09 0.00 -1.73 0.00 0.00 68.15 66.64 1wwu h THR 78 CO -0.02 0.00 1.27 0.24 -0.25 0.00 0.00 175.52 176.76 1wwu h MET 79 N -0.57 0.01 0.00 4.72 2.86 -1.60 0.23 114.93 120.58 1wwu h MET 79 Ca 0.05 -0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.58 1wwu h MET 79 Cb 0.64 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.29 1wwu h MET 79 CO -0.30 0.00 -0.84 0.37 1.06 0.00 0.00 176.91 177.20 1wwu h GLN 80 N 0.01 0.00 -0.67 1.72 5.75 -1.06 -3.30 115.11 117.56 1wwu h GLN 80 Ca 0.91 0.00 0.14 0.00 -0.15 0.00 0.00 58.65 59.55 1wwu h GLN 80 Cb 3.47 0.00 -0.12 0.00 1.07 0.00 0.00 27.48 31.90 1wwu h GLN 80 CO -0.11 0.49 -0.09 0.87 -2.65 0.00 0.00 178.83 177.33 1wwu h LYS 81 N -1.00 0.05 -0.59 1.69 1.57 0.14 0.39 116.57 118.81 1wwu h LYS 81 Ca -0.17 -0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.64 1wwu h LYS 81 Cb 0.88 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.14 1wwu h LYS 81 CO -0.10 0.03 0.39 0.00 -0.57 0.00 0.00 179.45 179.20 1wwu h ALA 82 N 1.64 1.66 -0.29 3.86 0.00 -0.85 -1.87 119.26 123.42 1wwu h ALA 82 Ca 0.34 -0.03 -0.17 0.00 0.00 0.00 0.00 54.91 55.04 1wwu h ALA 82 Cb 0.55 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1wwu h ALA 82 CO -0.64 0.28 -0.50 0.35 0.00 0.00 0.00 179.25 178.74 1wwu h PHE 83 N 0.72 1.05 0.10 0.00 3.57 -0.42 -3.27 116.94 118.70 1wwu h PHE 83 Ca 0.23 -0.37 -0.00 0.00 3.53 0.00 0.00 57.97 61.36 1wwu h PHE 83 Cb 0.04 -0.20 0.00 0.00 2.79 0.00 0.00 35.95 38.58 1wwu h PHE 83 CO -0.00 1.19 -0.05 -0.07 -2.23 0.00 0.00 178.31 177.15 1wwu h LEU 84 N 0.62 -0.11 -0.82 0.59 3.38 -0.20 -1.94 115.31 116.83 1wwu h LEU 84 Ca 0.02 -0.02 0.11 0.00 0.09 0.00 0.00 57.88 58.09 1wwu h LEU 84 Cb 1.11 0.03 -0.12 0.00 0.09 0.00 0.00 40.66 41.76 1wwu h LEU 84 CO 0.11 -0.06 -0.37 -0.62 0.09 0.00 0.00 178.44 177.60 1wwu n GLU 85 N -5.14 -0.24 -0.14 1.13 1.02 -0.77 0.71 120.64 117.22 1wwu n GLU 85 Ca -0.08 1.26 -0.11 0.00 -0.02 0.00 0.00 57.16 58.21 1wwu n GLU 85 Cb 0.09 -1.87 -0.02 0.00 -0.02 0.00 0.00 31.44 29.63 1wwu n GLU 85 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1wwu h LYS 86 N 0.00 0.79 -0.84 3.49 1.57 -1.64 -3.19 116.57 116.76 1wwu h LYS 86 Ca 0.24 -0.31 0.16 0.00 -1.87 0.00 0.00 60.65 58.87 1wwu h LYS 86 Cb 0.45 -0.04 -0.15 0.00 0.08 0.00 0.00 32.23 32.57 1wwu h LYS 86 CO -0.81 0.93 -0.24 0.94 -0.57 0.00 0.00 179.45 179.71 1wwu n GLN 87 N -4.31 -0.11 -4.87 3.15 7.27 0.22 -4.31 117.38 114.43 1wwu n GLN 87 Ca -0.01 1.30 -0.29 0.00 0.07 0.00 0.00 57.00 58.07 1wwu n GLN 87 Cb 0.38 -1.94 -0.15 0.00 2.41 0.00 0.00 30.24 30.94 1wwu n GLN 87 CO 0.00 0.00 0.00 1.14 0.07 0.00 0.00 177.06 178.27 1wwu s GLN 88 N -5.98 1.71 -0.04 3.69 -2.07 -0.98 -5.10 119.66 110.88 1wwu s GLN 88 Ca -0.12 -1.04 -0.01 0.00 -1.82 0.00 0.00 55.36 52.36 1wwu s GLN 88 Cb 0.21 -1.85 0.03 0.00 -1.09 0.00 0.00 33.01 30.31 1wwu s GLN 88 CO 0.64 0.48 0.02 -1.12 -1.32 0.00 0.00 175.29 173.99 1wwu s SER 89 N -1.16 1.01 0.00 12.60 0.01 -1.26 -4.78 113.70 120.11 1wwu s SER 89 Ca 0.10 0.00 0.00 0.00 1.31 0.00 0.00 55.95 57.37 1wwu s SER 89 Cb -0.10 -0.24 0.00 0.00 0.21 0.00 0.00 66.02 65.89 1wwu s SER 89 CO 0.02 -0.18 0.00 0.61 0.41 0.00 0.00 173.24 174.09 1wwu n GLY 90 N 4.86 -0.34 3.67 3.44 0.00 -1.26 -5.14 105.19 110.42 1wwu n GLY 90 Ca -0.12 -1.34 -0.30 0.00 0.00 0.00 0.00 46.02 44.25 1wwu n GLY 90 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wwu s SER 91 N 0.00 3.00 0.09 1.61 0.15 -1.26 -4.90 113.70 112.39 1wwu s SER 91 Ca 0.00 1.93 -0.31 0.00 0.70 0.00 0.00 55.95 58.27 1wwu s SER 91 Cb 0.00 -2.47 -0.09 0.00 -1.71 0.00 0.00 66.02 61.75 1wwu s SER 91 CO 0.00 -3.00 1.76 -0.70 1.20 0.00 0.00 173.24 172.50 1wwu s GLU 92 N -4.71 4.16 -0.01 5.44 2.56 -1.26 -4.99 118.70 119.89 1wwu s GLU 92 Ca 0.65 2.47 0.08 0.00 0.00 0.00 0.00 54.97 58.18 1wwu s GLU 92 Cb -0.21 -3.66 -0.02 0.00 2.00 0.00 0.00 34.13 32.24 1wwu s GLU 92 CO 0.58 -0.81 -0.26 -1.17 -0.56 0.00 0.00 175.26 173.05 1wwu s LEU 93 N 2.89 2.10 0.57 2.70 2.96 -1.26 -5.10 118.68 123.53 1wwu s LEU 93 Ca 0.78 -0.48 -0.18 0.00 -0.22 0.00 0.00 54.13 54.04 1wwu s LEU 93 Cb -0.43 -1.34 -0.15 0.00 0.50 0.00 0.00 46.19 44.77 1wwu s LEU 93 CO 0.35 0.31 -0.23 -1.54 -1.32 0.00 0.00 176.35 173.92 1wwu n SER 94 N 2.33 -3.97 0.00 3.68 3.41 -1.26 -4.98 113.62 112.83 1wwu n SER 94 Ca -0.16 0.57 0.00 0.00 -0.26 0.00 0.00 58.87 59.02 1wwu n SER 94 Cb 0.51 -0.82 0.00 0.00 -0.26 0.00 0.00 64.21 63.64 1wwu n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 95 N 2.62 1.32 0.00 5.00 0.00 -1.26 -4.90 105.19 107.96 1wwu n GLY 95 Ca 0.06 -0.07 0.07 0.00 0.00 0.00 0.00 46.02 46.09 1wwu n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wwu n PRO 96 N 0.00 0.07 -3.40 1.61 -0.04 -1.26 -4.56 135.00 127.42 1wwu n PRO 96 Ca 0.00 0.22 -0.42 0.00 -0.04 0.00 0.00 63.50 63.26 1wwu n PRO 96 Cb 0.00 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 31.87 1wwu n PRO 96 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1wwu s SER 97 N -2.85 6.16 -0.21 3.54 1.04 -1.26 -5.02 113.70 115.10 1wwu s SER 97 Ca 0.09 -0.54 -0.29 0.00 0.48 0.00 0.00 55.95 55.69 1wwu s SER 97 Cb 0.10 -2.19 -0.06 0.00 0.10 0.00 0.00 66.02 63.96 1wwu s SER 97 CO 0.25 -0.44 2.21 -1.54 0.98 0.00 0.00 173.24 174.70 1wwu n SER 98 N 5.39 3.26 0.00 7.02 3.41 -1.26 -4.90 113.62 126.53 1wwu n SER 98 Ca -0.09 0.26 0.00 0.00 -0.26 0.00 0.00 58.87 58.78 1wwu n SER 98 Cb 0.48 -1.54 0.00 0.00 -0.26 0.00 0.00 64.21 62.89 1wwu n SER 98 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49