#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 2.99 -0.28 1.61 0.01 -1.26 -5.09 113.70 111.67 1wwu s SER 2 Ca 0.00 -0.79 -0.42 0.00 1.31 0.00 0.00 55.95 56.04 1wwu s SER 2 Cb 0.00 -0.80 -0.18 0.00 0.21 0.00 0.00 66.02 65.25 1wwu s SER 2 CO 0.00 -0.25 1.57 -1.20 0.41 0.00 0.00 173.24 173.77 1wwu n SER 3 N 4.92 1.60 -3.67 2.44 7.64 -1.26 -4.93 113.62 120.36 1wwu n SER 3 Ca -0.10 1.13 -0.13 0.00 1.01 0.00 0.00 58.87 60.78 1wwu n SER 3 Cb 0.47 -1.03 -0.07 0.00 -1.01 0.00 0.00 64.21 62.58 1wwu n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wwu s GLY 4 N 2.58 -0.27 0.18 0.23 0.00 -1.26 -5.17 107.32 103.61 1wwu s GLY 4 Ca 0.98 0.35 0.10 0.00 0.00 0.00 0.00 44.72 46.15 1wwu s GLY 4 CO 0.68 0.10 -0.21 -0.45 0.00 0.00 0.00 173.10 173.23 1wwu s SER 5 N -1.87 2.98 0.22 1.64 0.15 -1.26 -5.15 113.70 110.41 1wwu s SER 5 Ca -0.07 -0.86 -0.22 0.00 0.70 0.00 0.00 55.95 55.50 1wwu s SER 5 Cb -0.01 -0.20 0.05 0.00 -1.71 0.00 0.00 66.02 64.15 1wwu s SER 5 CO -0.01 0.03 0.89 -0.44 1.20 0.00 0.00 173.24 174.91 1wwu s SER 6 N -2.66 -0.14 0.00 5.45 0.01 -1.26 -5.19 113.70 109.92 1wwu s SER 6 Ca 0.17 -0.61 0.00 0.00 1.31 0.00 0.00 55.95 56.83 1wwu s SER 6 Cb -0.07 0.60 0.00 0.00 0.21 0.00 0.00 66.02 66.77 1wwu s SER 6 CO 0.08 -1.14 0.00 0.61 0.41 0.00 0.00 173.24 173.20 1wwu n GLY 7 N -0.51 1.80 3.64 3.44 0.00 -1.26 -5.17 105.19 107.13 1wwu n GLY 7 Ca -0.05 -1.26 -0.06 0.00 0.00 0.00 0.00 46.02 44.65 1wwu n GLY 7 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1wwu s PHE 8 N -1.97 -0.32 -0.50 1.61 -0.12 -1.26 -5.12 117.98 110.30 1wwu s PHE 8 Ca 0.00 0.77 0.03 0.00 -0.05 0.00 0.00 56.93 57.68 1wwu s PHE 8 Cb 0.00 0.39 0.15 0.00 -0.63 0.00 0.00 43.02 42.93 1wwu s PHE 8 CO 0.00 -0.16 0.31 1.03 -0.05 0.00 0.00 175.22 176.35 1wwu s ARG 9 N 0.29 1.58 -0.46 1.99 0.52 -1.26 -5.02 118.95 116.59 1wwu s ARG 9 Ca 0.03 -2.38 0.03 0.00 -0.52 0.00 0.00 55.73 52.89 1wwu s ARG 9 Cb -0.05 -2.58 0.16 0.00 0.52 0.00 0.00 34.95 33.00 1wwu s ARG 9 CO -0.10 -1.21 0.32 0.08 0.02 0.00 0.00 175.30 174.41 1wwu s VAL 10 N -0.15 1.00 -0.92 3.52 1.01 -1.26 -5.06 120.40 118.54 1wwu s VAL 10 Ca 0.21 -2.75 -0.19 0.00 0.00 0.00 0.00 61.98 59.25 1wwu s VAL 10 Cb -0.17 -1.69 0.12 0.00 0.00 0.00 0.00 36.38 34.65 1wwu s VAL 10 CO -0.06 -1.07 1.13 -1.61 0.00 0.00 0.00 175.10 173.49 1wwu s GLU 11 N 0.04 3.57 -0.11 2.72 2.02 -1.26 -4.95 118.70 120.72 1wwu s GLU 11 Ca 0.25 -1.67 -0.04 0.00 0.02 0.00 0.00 54.97 53.54 1wwu s GLU 11 Cb -0.09 -4.90 0.06 0.00 0.10 0.00 0.00 34.13 29.30 1wwu s GLU 11 CO -0.11 -1.80 0.16 -0.98 0.02 0.00 0.00 175.26 172.56 1wwu s ARG 12 N 2.89 0.06 0.19 1.61 1.70 -1.26 -5.15 118.95 118.99 1wwu s ARG 12 Ca 0.33 0.44 0.07 0.00 -0.47 0.00 0.00 55.73 56.09 1wwu s ARG 12 Cb -0.05 -0.59 -0.05 0.00 -0.57 0.00 0.00 34.95 33.69 1wwu s ARG 12 CO -0.08 -0.41 -0.14 -1.54 -1.08 0.00 0.00 175.30 172.06 1wwu s SER 13 N 2.28 2.41 0.04 -2.89 1.04 -1.26 -5.16 113.70 110.16 1wwu s SER 13 Ca 0.04 -1.02 0.08 0.00 0.48 0.00 0.00 55.95 55.54 1wwu s SER 13 Cb -0.13 -0.11 -0.03 0.00 0.10 0.00 0.00 66.02 65.85 1wwu s SER 13 CO -0.07 -0.20 -0.24 -1.10 0.98 0.00 0.00 173.24 172.60 1wwu s GLN 14 N -3.65 1.69 0.16 4.02 -0.21 -1.26 -5.04 119.66 115.36 1wwu s GLN 14 Ca 0.21 -1.03 -0.09 0.00 0.02 0.00 0.00 55.36 54.47 1wwu s GLN 14 Cb -0.00 -1.83 -0.00 0.00 1.00 0.00 0.00 33.01 32.18 1wwu s GLN 14 CO 0.05 0.47 1.49 -1.00 -2.12 0.00 0.00 175.29 174.19 1wwu h PRO 15 N 4.90 0.88 -5.31 2.91 0.13 -2.01 -3.44 132.00 130.06 1wwu h PRO 15 Ca -0.45 -0.46 -0.51 0.00 -0.87 0.00 0.00 66.00 63.71 1wwu h PRO 15 Cb 1.15 0.02 -0.30 0.00 0.13 0.00 0.00 31.00 31.99 1wwu h PRO 15 CO 0.44 1.11 -0.82 0.00 -0.23 0.00 0.00 178.00 178.50 1wwu s ALA 16 N -4.37 1.27 -0.26 -0.56 0.00 -1.26 -5.12 121.76 111.45 1wwu s ALA 16 Ca -0.10 -0.63 -0.04 0.00 0.00 0.00 0.00 51.96 51.18 1wwu s ALA 16 Cb 0.11 -0.35 0.14 0.00 0.00 0.00 0.00 23.12 23.02 1wwu s ALA 16 CO 0.87 0.29 0.51 -1.12 0.00 0.00 0.00 175.76 176.31 1wwu s SER 17 N -0.23 -0.63 0.37 0.00 0.01 -1.26 -4.90 113.70 107.06 1wwu s SER 17 Ca 0.03 0.83 -0.27 0.00 1.31 0.00 0.00 55.95 57.85 1wwu s SER 17 Cb -0.07 1.71 -0.10 0.00 0.21 0.00 0.00 66.02 67.77 1wwu s SER 17 CO -0.00 -0.26 1.33 -1.10 0.41 0.00 0.00 173.24 173.62 1wwu s GLN 18 N 2.72 4.15 0.01 12.44 -1.52 -1.26 -4.95 119.66 131.25 1wwu s GLN 18 Ca 0.09 2.24 -0.30 0.00 -1.95 0.00 0.00 55.36 55.44 1wwu s GLN 18 Cb -0.14 -2.92 -0.06 0.00 -0.22 0.00 0.00 33.01 29.67 1wwu s GLN 18 CO -0.17 -0.38 1.44 -1.25 -0.25 0.00 0.00 175.29 174.68 1wwu s PRO 19 N -2.04 4.27 -0.11 2.91 0.04 -1.26 -4.90 135.00 133.92 1wwu s PRO 19 Ca 0.53 2.02 0.02 0.00 0.04 0.00 0.00 61.00 63.61 1wwu s PRO 19 Cb -0.40 -3.56 0.01 0.00 0.04 0.00 0.00 34.50 30.59 1wwu s PRO 19 CO 0.53 -0.59 -0.16 -1.17 0.04 0.00 0.00 177.00 175.65 1wwu s LEU 20 N 2.38 1.75 0.00 -3.56 0.20 -1.26 -4.97 118.68 113.22 1wwu s LEU 20 Ca 0.65 -0.43 0.05 0.00 0.69 0.00 0.00 54.13 55.08 1wwu s LEU 20 Cb -0.33 -1.11 -0.02 0.00 -0.43 0.00 0.00 46.19 44.31 1wwu s LEU 20 CO 0.27 0.02 0.17 0.35 -0.29 0.00 0.00 176.35 176.88 1wwu n THR 21 N 4.16 0.00 0.21 3.68 -2.24 -1.26 -4.98 114.28 113.86 1wwu n THR 21 Ca -0.19 -1.73 0.11 0.00 -2.27 0.00 0.00 64.05 59.97 1wwu n THR 21 Cb 0.51 0.79 0.28 0.00 -2.10 0.00 0.00 70.33 69.81 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 1.67 0.00 -0.00 4.78 -1.99 -2.00 -2.95 116.97 116.48 1wwu h TYR 22 Ca -0.19 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.54 1wwu h TYR 22 Cb 0.86 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.59 1wwu h TYR 22 CO 0.00 0.14 -0.09 -1.91 -0.00 0.00 0.00 178.16 176.30 1wwu n GLU 23 N -3.17 0.02 -2.83 4.88 4.07 -1.26 -4.27 120.64 118.08 1wwu n GLU 23 Ca 0.02 -0.00 -0.41 0.00 -0.06 0.00 0.00 57.16 56.71 1wwu n GLU 23 Cb 0.51 -1.50 -0.04 0.00 -0.06 0.00 0.00 31.44 30.36 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 1wwu s SER 24 N -2.98 7.13 0.33 4.31 0.01 -1.11 -4.97 113.70 116.41 1wwu s SER 24 Ca 0.14 1.37 0.00 0.00 1.31 0.00 0.00 55.95 58.77 1wwu s SER 24 Cb 0.19 -2.50 0.00 0.00 0.21 0.00 0.00 66.02 63.92 1wwu s SER 24 CO 0.56 -0.32 0.00 0.61 0.41 0.00 0.00 173.24 174.50 1wwu n GLY 25 N 3.17 -0.85 0.25 3.44 0.00 -1.26 -0.49 105.19 109.45 1wwu n GLY 25 Ca 0.05 -1.65 0.13 0.00 0.00 0.00 0.00 46.02 44.55 1wwu n GLY 25 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu h PRO 26 N 0.00 0.00 -0.18 1.61 0.13 -1.86 -2.01 132.00 129.69 1wwu h PRO 26 Ca 0.00 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 65.06 1wwu h PRO 26 Cb 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.12 1wwu h PRO 26 CO 0.00 0.14 -0.22 0.22 -0.23 0.00 0.00 178.00 177.91 1wwu h ASP 27 N 0.00 0.32 0.19 1.44 3.58 -1.87 -2.86 116.42 117.22 1wwu h ASP 27 Ca -0.00 -0.09 -0.35 0.00 0.42 0.00 0.00 57.03 57.01 1wwu h ASP 27 Cb 0.60 -0.08 -0.03 0.00 1.72 0.00 0.00 39.33 41.53 1wwu h ASP 27 CO 0.02 0.55 -2.00 -0.62 -2.88 0.00 0.00 179.24 174.30 1wwu n GLU 28 N -4.17 0.71 -0.34 0.28 -0.58 -1.10 -4.00 120.64 111.45 1wwu n GLU 28 Ca -0.01 0.24 0.12 0.00 -0.42 0.00 0.00 57.16 57.10 1wwu n GLU 28 Cb 0.35 -1.70 0.33 0.00 -0.57 0.00 0.00 31.44 29.85 1wwu n GLU 28 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1wwu h VAL 29 N 0.04 0.76 -0.21 2.62 2.07 -1.33 0.11 116.25 120.31 1wwu h VAL 29 Ca -0.41 -0.26 -0.13 0.00 0.82 0.00 0.00 66.70 66.71 1wwu h VAL 29 Cb 2.03 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.71 1wwu h VAL 29 CO 0.06 0.14 -0.40 -0.09 0.02 0.00 0.00 177.57 177.30 1wwu h ARG 30 N 0.77 0.49 -0.20 1.57 2.43 -1.67 -3.03 114.38 114.74 1wwu h ARG 30 Ca 0.54 -0.25 -0.05 0.00 -0.81 0.00 0.00 59.98 59.41 1wwu h ARG 30 Cb 0.83 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.37 1wwu h ARG 30 CO -0.32 0.82 -0.06 0.00 -1.51 0.00 0.00 179.97 178.90 1wwu h ALA 31 N 1.16 0.28 -0.68 2.80 0.00 -0.98 -2.53 119.26 119.30 1wwu h ALA 31 Ca 0.04 -0.26 0.11 0.00 0.00 0.00 0.00 54.91 54.79 1wwu h ALA 31 Cb 0.88 -0.07 -0.08 0.00 0.00 0.00 0.00 17.79 18.52 1wwu h ALA 31 CO 0.07 0.07 0.30 2.35 0.00 0.00 0.00 179.25 182.04 1wwu h TRP 32 N 0.12 0.52 0.36 0.00 7.01 -1.12 0.78 115.95 123.62 1wwu h TRP 32 Ca 0.05 0.03 -0.02 0.00 2.11 0.00 0.00 58.89 61.06 1wwu h TRP 32 Cb 0.51 -0.13 0.00 0.00 -2.10 0.00 0.00 29.16 27.45 1wwu h TRP 32 CO 0.05 0.14 -0.17 -0.07 -2.79 0.00 0.00 178.44 175.60 1wwu h LEU 33 N 0.49 -0.41 -0.95 0.65 3.38 -1.48 -2.93 115.31 114.07 1wwu h LEU 33 Ca 0.35 -0.06 0.11 0.00 0.09 0.00 0.00 57.88 58.37 1wwu h LEU 33 Cb 0.44 0.11 -0.08 0.00 0.09 0.00 0.00 40.66 41.21 1wwu h LEU 33 CO -0.32 -0.19 0.58 -0.33 0.09 0.00 0.00 178.44 178.27 1wwu h GLU 34 N -0.61 0.90 -0.97 1.13 4.39 -1.00 -0.78 114.58 117.65 1wwu h GLU 34 Ca -0.05 -0.05 0.17 0.00 0.34 0.00 0.00 59.36 59.77 1wwu h GLU 34 Cb 0.44 -0.20 -0.10 0.00 -0.10 0.00 0.00 28.75 28.79 1wwu h GLU 34 CO 0.08 0.60 0.57 0.00 -1.16 0.00 0.00 179.01 179.10 1wwu h ALA 35 N 1.51 1.55 0.00 3.43 0.00 -0.68 0.14 119.26 125.21 1wwu h ALA 35 Ca 0.46 0.07 -0.09 0.00 0.00 0.00 0.00 54.91 55.36 1wwu h ALA 35 Cb 0.44 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1wwu h ALA 35 CO -0.26 -0.02 -0.49 0.87 0.00 0.00 0.00 179.25 179.34 1wwu h LYS 36 N 0.76 0.00 -2.41 0.00 1.79 -1.07 -3.48 116.57 112.16 1wwu h LYS 36 Ca 0.54 0.00 -0.11 0.00 -2.18 0.00 0.00 60.65 58.90 1wwu h LYS 36 Cb 0.79 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.48 1wwu h LYS 36 CO -0.36 0.38 -0.20 0.00 -1.08 0.00 0.00 179.45 178.19 1wwu n ALA 37 N -2.21 -0.38 -0.25 3.86 0.00 0.47 -5.00 120.51 117.00 1wwu n ALA 37 Ca 0.01 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.57 1wwu n ALA 37 Cb 0.70 -1.91 0.00 0.00 0.00 0.00 0.00 19.45 18.24 1wwu n ALA 37 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1wwu n PHE 38 N -3.17 0.00 -3.53 0.00 3.72 -1.22 -4.96 117.46 108.31 1wwu n PHE 38 Ca -0.00 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.26 1wwu n PHE 38 Cb 0.52 -0.38 -0.05 0.00 -0.94 0.00 0.00 39.48 38.63 1wwu n PHE 38 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 176.76 175.59 1wwu s SER 39 N -2.10 -0.51 0.17 4.37 0.01 -1.26 -5.03 113.70 109.34 1wwu s SER 39 Ca 0.00 0.44 0.20 0.00 1.31 0.00 0.00 55.95 57.90 1wwu s SER 39 Cb 0.00 0.45 0.85 0.00 0.21 0.00 0.00 66.02 67.53 1wwu s SER 39 CO 0.00 -0.56 1.62 -0.81 0.41 0.00 0.00 173.24 173.90 1wwu n PRO 40 N 0.56 0.13 -0.12 12.44 -0.04 -1.26 -2.01 135.00 144.69 1wwu n PRO 40 Ca -0.14 0.37 -0.26 0.00 -0.04 0.00 0.00 63.50 63.42 1wwu n PRO 40 Cb 0.59 -1.74 -0.11 0.00 -0.04 0.00 0.00 33.50 32.20 1wwu n PRO 40 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1wwu n ARG 41 N -1.98 0.60 0.23 0.54 3.00 -1.26 -4.07 116.66 113.72 1wwu n ARG 41 Ca 0.03 0.34 0.06 0.00 -0.00 0.00 0.00 57.85 58.27 1wwu n ARG 41 Cb 0.21 -1.58 0.52 0.00 0.00 0.00 0.00 32.46 31.61 1wwu n ARG 41 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 177.63 176.79 1wwu h ILE 42 N -0.83 1.10 -0.47 5.15 -0.00 -1.90 0.34 117.51 120.91 1wwu h ILE 42 Ca -0.58 -0.56 -0.07 0.00 -0.00 0.00 0.00 64.86 63.66 1wwu h ILE 42 Cb 1.59 1.30 -0.02 0.00 -0.00 0.00 0.00 36.82 39.69 1wwu h ILE 42 CO -0.30 0.16 0.03 0.58 -0.00 0.00 0.00 178.15 178.62 1wwu h VAL 43 N 0.00 1.26 0.06 0.16 2.07 -1.61 0.22 116.25 118.41 1wwu h VAL 43 Ca -0.00 -1.00 -0.24 0.00 0.82 0.00 0.00 66.70 66.28 1wwu h VAL 43 Cb 0.29 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1wwu h VAL 43 CO 0.02 0.35 -1.10 -0.33 0.02 0.00 0.00 177.57 176.53 1wwu h GLU 44 N 0.66 0.18 -0.06 1.57 4.39 -1.61 0.27 114.58 119.98 1wwu h GLU 44 Ca 0.14 -0.28 -0.04 0.00 0.34 0.00 0.00 59.36 59.52 1wwu h GLU 44 Cb 0.45 0.10 0.00 0.00 -0.10 0.00 0.00 28.75 29.20 1wwu h GLU 44 CO 0.02 1.10 -0.11 -0.91 -1.16 0.00 0.00 179.01 177.95 1wwu h ASN 45 N 0.06 0.19 0.21 1.42 2.35 -0.86 -3.22 115.58 115.74 1wwu h ASN 45 Ca -0.08 -0.56 0.00 0.00 -0.55 0.00 0.00 56.30 55.11 1wwu h ASN 45 Cb 1.82 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 40.13 1wwu h ASN 45 CO 0.17 0.72 -0.27 0.18 -1.65 0.00 0.00 177.43 176.57 1wwu n LEU 46 N -4.66 1.11 -0.15 1.61 4.77 0.75 -3.87 117.00 116.57 1wwu n LEU 46 Ca -0.08 -0.31 0.08 0.00 -0.03 0.00 0.00 56.01 55.68 1wwu n LEU 46 Cb 0.35 -0.11 0.41 0.00 -2.33 0.00 0.00 43.42 41.74 1wwu n LEU 46 CO 0.37 0.21 0.77 0.61 -1.33 0.00 0.00 177.39 178.02 1wwu n GLY 47 N 1.34 -0.65 0.01 -0.72 0.00 0.93 -3.25 105.19 102.85 1wwu n GLY 47 Ca 0.12 -0.17 0.06 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.45 0.00 -2.65 -0.61 -5.35 -1.25 -4.42 119.36 104.63 1wwu n ILE 48 Ca 0.12 -0.28 -0.32 0.00 -0.27 0.00 0.00 62.75 62.01 1wwu n ILE 48 Cb 0.12 0.24 -0.04 0.00 -1.74 0.00 0.00 39.64 38.22 1wwu n ILE 48 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 1wwu s LEU 49 N -3.82 3.76 0.00 7.28 1.43 -1.20 -4.76 118.68 121.37 1wwu s LEU 49 Ca -0.04 1.42 -0.16 0.00 -1.03 0.00 0.00 54.13 54.32 1wwu s LEU 49 Cb 0.08 -4.32 0.22 0.00 0.03 0.00 0.00 46.19 42.20 1wwu s LEU 49 CO 0.51 -0.47 1.23 0.35 0.23 0.00 0.00 176.35 178.20 1wwu n THR 50 N -1.29 0.00 0.18 5.49 -2.24 -1.26 -3.72 114.28 111.44 1wwu n THR 50 Ca 0.05 -0.88 -0.17 0.00 -2.27 0.00 0.00 64.05 60.78 1wwu n THR 50 Cb 0.54 -1.51 -0.10 0.00 -2.10 0.00 0.00 70.33 67.16 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 -1.74 -1.18 0.93 3.38 0.00 -0.94 -1.52 103.07 102.00 1wwu h GLY 51 Ca -0.40 0.61 -0.11 0.00 0.00 0.00 0.00 47.33 47.43 1wwu h GLY 51 CO 0.28 -0.31 -0.26 -0.56 0.00 0.00 0.00 176.54 175.69 1wwu h PRO 52 N -0.85 0.64 -0.97 4.80 0.13 -1.82 -2.87 132.00 131.05 1wwu h PRO 52 Ca -0.03 -0.34 0.22 0.00 -0.87 0.00 0.00 66.00 64.99 1wwu h PRO 52 Cb 0.80 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.86 1wwu h PRO 52 CO -0.20 0.94 0.63 1.96 -0.23 0.00 0.00 178.00 181.10 1wwu h GLN 53 N 0.36 0.47 0.25 0.86 4.20 -1.90 0.24 115.11 119.58 1wwu h GLN 53 Ca 0.04 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wwu h GLN 53 Cb 0.83 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1wwu h GLN 53 CO 0.06 0.31 -0.12 1.25 -0.67 0.00 0.00 178.83 179.67 1wwu h LEU 54 N 0.49 -0.28 -2.01 1.46 5.85 -1.22 -3.25 115.31 116.35 1wwu h LEU 54 Ca 0.54 -0.11 0.15 0.00 0.84 0.00 0.00 57.88 59.29 1wwu h LEU 54 Cb 1.22 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 42.30 1wwu h LEU 54 CO -0.26 0.21 0.43 -0.26 -0.34 0.00 0.00 178.44 178.22 1wwu h PHE 55 N -1.04 0.00 0.00 1.25 0.04 -1.21 0.32 116.94 116.30 1wwu h PHE 55 Ca -0.03 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.72 1wwu h PHE 55 Cb 0.38 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.53 1wwu h PHE 55 CO 0.03 0.00 -0.06 0.77 -0.60 0.00 0.00 178.31 178.45 1wwu h SER 56 N 0.00 0.00 -2.89 2.17 0.02 -0.57 -3.42 113.55 108.85 1wwu h SER 56 Ca 0.24 0.00 -0.54 0.00 -0.84 0.00 0.00 61.79 60.66 1wwu h SER 56 Cb 1.10 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.66 1wwu h SER 56 CO -0.00 0.06 0.83 -0.76 -1.14 0.00 0.00 176.83 175.82 1wwu s LEU 57 N -7.14 4.35 0.44 5.07 1.43 0.11 -5.01 118.68 117.92 1wwu s LEU 57 Ca -0.03 2.28 -0.03 0.00 -1.03 0.00 0.00 54.13 55.31 1wwu s LEU 57 Cb 0.13 -3.57 -0.03 0.00 0.03 0.00 0.00 46.19 42.75 1wwu s LEU 57 CO 0.55 -0.73 0.70 0.54 0.23 0.00 0.00 176.35 177.63 1wwu s ASN 58 N 1.69 6.25 0.13 2.29 2.20 -1.26 -4.74 114.94 121.49 1wwu s ASN 58 Ca 0.66 0.74 -0.25 0.00 -0.94 0.00 0.00 52.86 53.08 1wwu s ASN 58 Cb -0.35 -2.14 -0.06 0.00 -2.00 0.00 0.00 41.25 36.70 1wwu s ASN 58 CO 0.29 -0.49 1.23 1.17 -2.94 0.00 0.00 177.10 176.36 1wwu n LYS 59 N -2.10 -0.35 -0.22 3.55 4.81 -1.26 0.89 118.16 123.49 1wwu n LYS 59 Ca -0.01 1.21 0.02 0.00 -0.87 0.00 0.00 58.31 58.65 1wwu n LYS 59 Cb 0.56 -1.77 0.12 0.00 0.02 0.00 0.00 35.03 33.95 1wwu n LYS 59 CO 0.00 0.00 0.00 1.05 1.17 0.00 0.00 177.40 179.62 1wwu h GLU 60 N 0.00 0.12 0.91 1.64 4.11 -1.98 0.12 114.58 119.50 1wwu h GLU 60 Ca 0.13 -0.01 -0.04 0.00 0.07 0.00 0.00 59.36 59.51 1wwu h GLU 60 Cb 0.33 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1wwu h GLU 60 CO -0.75 0.08 -0.47 0.93 0.07 0.00 0.00 179.01 178.87 1wwu h GLU 61 N 0.13 -1.22 -0.96 1.06 4.39 0.15 0.15 114.58 118.28 1wwu h GLU 61 Ca 0.34 0.08 0.24 0.00 0.34 0.00 0.00 59.36 60.37 1wwu h GLU 61 Cb 0.57 0.28 -0.07 0.00 -0.10 0.00 0.00 28.75 29.43 1wwu h GLU 61 CO -0.55 -0.81 0.64 -0.07 -1.16 0.00 0.00 179.01 177.06 1wwu h LEU 62 N -1.27 0.33 -0.35 1.33 3.38 -0.34 0.56 115.31 118.95 1wwu h LEU 62 Ca -0.12 0.04 -0.14 0.00 0.09 0.00 0.00 57.88 57.76 1wwu h LEU 62 Cb 0.99 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.70 1wwu h LEU 62 CO 0.18 0.10 -0.65 0.11 0.09 0.00 0.00 178.44 178.28 1wwu h LYS 63 N 0.31 0.00 -0.14 1.13 1.57 -0.37 0.35 116.57 119.43 1wwu h LYS 63 Ca 0.51 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 59.12 1wwu h LYS 63 Cb 1.43 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.73 1wwu h LYS 63 CO -0.17 0.65 -0.61 -0.22 -0.57 0.00 0.00 179.45 178.52 1wwu h LYS 64 N 0.00 0.47 0.06 3.15 3.64 0.30 0.52 116.57 124.72 1wwu h LYS 64 Ca -0.01 -0.32 -0.35 0.00 -1.27 0.00 0.00 60.65 58.70 1wwu h LYS 64 Cb 1.34 0.05 -0.04 0.00 -0.41 0.00 0.00 32.23 33.17 1wwu h LYS 64 CO 0.08 0.94 -1.99 1.55 -2.27 0.00 0.00 179.45 177.76 1wwu n VAL 65 N -3.91 1.65 1.45 2.00 3.14 -0.59 -4.19 118.33 117.88 1wwu n VAL 65 Ca -0.03 -0.49 0.13 0.00 -2.96 0.00 0.00 64.34 60.99 1wwu n VAL 65 Cb 0.64 -1.75 0.50 0.00 -1.06 0.00 0.00 33.84 32.16 1wwu n VAL 65 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1wwu n GLY 67 N 1.14 2.34 0.12 0.00 0.00 0.18 -2.40 105.19 106.58 1wwu n GLY 67 Ca 0.18 0.22 -0.21 0.00 0.00 0.00 0.00 46.02 46.21 1wwu n GLY 67 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1wwu h GLU 68 N 0.00 0.25 -0.98 1.61 4.22 -1.92 -3.35 114.58 114.41 1wwu h GLU 68 Ca 0.00 -0.42 0.22 0.00 0.08 0.00 0.00 59.36 59.23 1wwu h GLU 68 Cb 0.00 0.16 -0.09 0.00 0.50 0.00 0.00 28.75 29.32 1wwu h GLU 68 CO 0.00 1.20 0.62 1.49 -2.18 0.00 0.00 179.01 180.15 1wwu h GLU 69 N -0.30 0.53 -0.97 1.92 4.57 -1.84 -2.07 114.58 116.43 1wwu h GLU 69 Ca -0.30 -0.03 0.18 0.00 -1.18 0.00 0.00 59.36 58.02 1wwu h GLU 69 Cb 1.76 -0.12 -0.17 0.00 -0.16 0.00 0.00 28.75 30.06 1wwu h GLU 69 CO 0.06 0.35 -0.30 0.41 -1.18 0.00 0.00 179.01 178.35 1wwu n GLY 70 N -1.43 -1.79 0.34 1.92 0.00 -1.18 0.82 105.19 103.88 1wwu n GLY 70 Ca 0.22 1.06 0.30 0.00 0.00 0.00 0.00 46.02 47.60 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 0.11 -0.05 1.61 2.07 -1.61 0.55 116.25 118.92 1wwu h VAL 71 Ca 0.41 -0.04 -0.12 0.00 0.82 0.00 0.00 66.70 67.77 1wwu h VAL 71 Cb 0.65 -0.02 0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1wwu h VAL 71 CO -0.98 0.02 -0.45 -0.09 0.02 0.00 0.00 177.57 176.09 1wwu h ARG 72 N 0.11 0.40 -0.35 1.57 2.43 0.24 -2.82 114.38 115.96 1wwu h ARG 72 Ca 0.81 -0.36 0.06 0.00 -0.81 0.00 0.00 59.98 59.68 1wwu h ARG 72 Cb 2.10 0.09 -0.05 0.00 -0.42 0.00 0.00 29.97 31.68 1wwu h ARG 72 CO -0.69 1.01 0.04 0.28 -1.51 0.00 0.00 179.97 179.11 1wwu h VAL 73 N -0.09 0.79 -0.86 0.20 2.07 0.39 -1.86 116.25 116.89 1wwu h VAL 73 Ca -0.04 -0.05 -0.02 0.00 0.82 0.00 0.00 66.70 67.41 1wwu h VAL 73 Cb 1.13 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 31.49 1wwu h VAL 73 CO 0.09 0.03 0.47 0.22 0.02 0.00 0.00 177.57 178.40 1wwu h TYR 74 N 0.15 1.18 -0.27 1.57 3.20 -1.07 0.19 116.97 121.91 1wwu h TYR 74 Ca 0.17 -0.03 0.03 0.00 3.14 0.00 0.00 58.73 62.03 1wwu h TYR 74 Cb 0.21 -0.38 -0.01 0.00 1.54 0.00 0.00 36.73 38.09 1wwu h TYR 74 CO -0.21 0.82 0.19 1.03 -1.64 0.00 0.00 178.16 178.34 1wwu h SER 75 N 1.20 0.23 0.33 -2.11 0.87 -1.09 -1.65 113.55 111.32 1wwu h SER 75 Ca 0.30 -0.00 -0.33 0.00 -1.23 0.00 0.00 61.79 60.53 1wwu h SER 75 Cb 0.03 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 61.92 1wwu h SER 75 CO -0.05 0.16 -1.73 1.56 -0.53 0.00 0.00 176.83 176.24 1wwu h GLN 76 N 0.26 0.23 0.62 2.24 1.08 -0.66 -3.33 115.11 115.55 1wwu h GLN 76 Ca 0.11 -0.40 -0.03 0.00 -1.45 0.00 0.00 58.65 56.89 1wwu h GLN 76 Cb 0.12 0.15 0.00 0.00 -0.05 0.00 0.00 27.48 27.70 1wwu h GLN 76 CO -0.02 1.07 -0.35 -0.07 -0.95 0.00 0.00 178.83 178.51 1wwu h LEU 77 N 0.06 -0.87 -0.88 1.46 3.38 -0.12 -2.82 115.31 115.52 1wwu h LEU 77 Ca -0.32 0.04 0.22 0.00 0.09 0.00 0.00 57.88 57.92 1wwu h LEU 77 Cb 2.03 0.25 -0.16 0.00 0.09 0.00 0.00 40.66 42.87 1wwu h LEU 77 CO 0.13 -0.56 0.02 0.00 0.09 0.00 0.00 178.44 178.13 1wwu h THR 78 N -0.90 0.19 -0.75 0.22 1.03 -1.52 0.43 112.91 111.62 1wwu h THR 78 Ca -0.08 -0.02 0.15 0.00 -0.01 0.00 0.00 66.41 66.44 1wwu h THR 78 Cb 0.71 0.11 -0.10 0.00 -1.07 0.00 0.00 68.15 67.80 1wwu h THR 78 CO 0.10 0.01 0.26 0.24 -0.01 0.00 0.00 175.52 176.13 1wwu h MET 79 N 0.07 0.36 -0.04 0.00 2.86 -1.63 -1.44 114.93 115.11 1wwu h MET 79 Ca 0.50 -0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 58.11 1wwu h MET 79 Cb 0.96 -0.08 -0.00 0.00 0.06 0.00 0.00 31.60 32.54 1wwu h MET 79 CO -0.79 0.24 -0.02 0.37 1.06 0.00 0.00 176.91 177.77 1wwu h GLN 80 N 0.37 0.09 -0.47 1.72 5.75 0.04 -3.00 115.11 119.62 1wwu h GLN 80 Ca 0.42 -0.04 0.08 0.00 -0.15 0.00 0.00 58.65 58.96 1wwu h GLN 80 Cb 0.68 -0.00 -0.10 0.00 1.07 0.00 0.00 27.48 29.13 1wwu h GLN 80 CO -0.45 0.49 -0.42 0.87 -2.65 0.00 0.00 178.83 176.68 1wwu h LYS 81 N -0.31 -0.27 -0.85 1.69 1.57 -0.36 0.13 116.57 118.17 1wwu h LYS 81 Ca 0.01 0.02 0.14 0.00 -1.87 0.00 0.00 60.65 58.95 1wwu h LYS 81 Cb 0.47 0.06 -0.09 0.00 0.08 0.00 0.00 32.23 32.75 1wwu h LYS 81 CO 0.01 -0.18 0.45 0.00 -0.57 0.00 0.00 179.45 179.16 1wwu h ALA 82 N 0.56 1.28 -0.57 3.86 0.00 -1.35 0.64 119.26 123.68 1wwu h ALA 82 Ca 0.16 0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.10 1wwu h ALA 82 Cb 0.57 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1wwu h ALA 82 CO -0.62 -0.05 0.15 0.35 0.00 0.00 0.00 179.25 179.08 1wwu h PHE 83 N 0.66 0.90 -0.32 0.00 3.04 -0.72 -2.85 116.94 117.65 1wwu h PHE 83 Ca 0.46 -0.08 -0.15 0.00 3.98 0.00 0.00 57.97 62.18 1wwu h PHE 83 Cb 0.61 -0.26 -0.00 0.00 2.56 0.00 0.00 35.95 38.86 1wwu h PHE 83 CO -0.08 0.74 -0.38 -0.07 -2.02 0.00 0.00 178.31 176.50 1wwu h LEU 84 N 0.84 0.89 -0.84 0.59 3.38 0.11 -3.17 115.31 117.11 1wwu h LEU 84 Ca 0.19 -0.49 0.21 0.00 0.09 0.00 0.00 57.88 57.88 1wwu h LEU 84 Cb 0.29 -0.25 -0.14 0.00 0.09 0.00 0.00 40.66 40.65 1wwu h LEU 84 CO -0.00 1.20 0.17 -0.33 0.09 0.00 0.00 178.44 179.56 1wwu h GLU 85 N 0.60 0.18 -1.89 1.13 5.08 -0.72 0.53 114.58 119.48 1wwu h GLU 85 Ca 0.04 -0.01 -0.74 0.00 -1.00 0.00 0.00 59.36 57.66 1wwu h GLU 85 Cb 0.97 -0.04 -0.30 0.00 0.50 0.00 0.00 28.75 29.89 1wwu h GLU 85 CO 0.09 0.12 0.75 0.36 -1.00 0.00 0.00 179.01 179.33 1wwu n LYS 86 N -5.26 2.87 -0.11 2.33 2.85 -1.20 -4.59 118.16 115.05 1wwu n LYS 86 Ca 0.19 -3.69 -0.19 0.00 -1.05 0.00 0.00 58.31 53.57 1wwu n LYS 86 Cb 0.62 -2.27 -0.06 0.00 -0.65 0.00 0.00 35.03 32.66 1wwu n LYS 86 CO 0.00 0.00 0.00 0.94 -0.05 0.00 0.00 177.40 178.29 1wwu n GLN 87 N -0.54 0.55 -3.69 -1.58 7.27 0.18 -4.83 117.38 114.74 1wwu n GLN 87 Ca 0.52 0.23 -0.37 0.00 0.07 0.00 0.00 57.00 57.45 1wwu n GLN 87 Cb 0.32 -1.45 -0.09 0.00 2.41 0.00 0.00 30.24 31.43 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 -2.69 2.67 -0.22 3.69 -2.07 -1.26 -5.05 119.66 114.72 1wwu s GLN 88 Ca -0.34 -2.58 -0.33 0.00 -1.82 0.00 0.00 55.36 50.30 1wwu s GLN 88 Cb 0.09 -3.78 -0.10 0.00 -1.09 0.00 0.00 33.01 28.13 1wwu s GLN 88 CO 0.45 -1.19 2.09 0.43 -1.32 0.00 0.00 175.29 175.76 1wwu n SER 89 N 3.43 2.90 0.00 12.60 7.64 -1.26 -4.48 113.62 134.45 1wwu n SER 89 Ca 0.09 0.55 0.00 0.00 1.01 0.00 0.00 58.87 60.52 1wwu n SER 89 Cb 0.38 -1.38 0.00 0.00 -1.01 0.00 0.00 64.21 62.20 1wwu n SER 89 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wwu n GLY 90 N 5.58 0.00 3.75 0.23 0.00 -1.26 -5.14 105.19 108.34 1wwu n GLY 90 Ca 0.32 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.92 1wwu n GLY 90 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu s SER 91 N 0.00 6.54 -0.43 1.61 0.01 -1.26 -4.98 113.70 115.19 1wwu s SER 91 Ca 0.00 2.79 -0.09 0.00 1.31 0.00 0.00 55.95 59.96 1wwu s SER 91 Cb 0.00 -2.63 0.09 0.00 0.21 0.00 0.00 66.02 63.69 1wwu s SER 91 CO 0.00 -0.78 0.28 -0.70 0.41 0.00 0.00 173.24 172.45 1wwu s GLU 92 N -0.60 2.55 -1.58 12.44 2.12 -1.26 -4.62 118.70 127.75 1wwu s GLU 92 Ca 0.60 -1.56 -0.13 0.00 0.36 0.00 0.00 54.97 54.24 1wwu s GLU 92 Cb -0.44 -3.81 0.10 0.00 0.26 0.00 0.00 34.13 30.24 1wwu s GLU 92 CO 0.47 -1.02 0.80 1.28 -0.54 0.00 0.00 175.26 176.24 1wwu n LEU 93 N 4.90 -2.16 -3.99 2.70 7.99 -1.26 -4.96 117.00 120.22 1wwu n LEU 93 Ca -0.09 -0.92 -0.13 0.00 -0.01 0.00 0.00 56.01 54.86 1wwu n LEU 93 Cb 0.42 -2.30 -0.13 0.00 -0.11 0.00 0.00 43.42 41.30 1wwu n LEU 93 CO 0.40 0.38 -0.39 -0.94 -1.51 0.00 0.00 177.39 175.33 1wwu s SER 94 N -3.52 0.56 0.00 -1.43 1.04 -1.26 -5.13 113.70 103.96 1wwu s SER 94 Ca 0.56 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.66 1wwu s SER 94 Cb -0.30 0.01 0.00 0.00 0.10 0.00 0.00 66.02 65.83 1wwu s SER 94 CO 0.88 -0.11 0.00 0.61 0.98 0.00 0.00 173.24 175.60 1wwu n GLY 95 N 2.16 -0.80 3.65 7.32 0.00 -1.26 -4.92 105.19 111.34 1wwu n GLY 95 Ca -0.18 -1.13 -0.43 0.00 0.00 0.00 0.00 46.02 44.28 1wwu n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wwu s PRO 96 N -1.90 4.08 0.05 1.61 0.04 -1.26 -4.92 135.00 132.70 1wwu s PRO 96 Ca 0.00 1.91 -0.23 0.00 0.04 0.00 0.00 61.00 62.72 1wwu s PRO 96 Cb 0.00 -3.95 -0.15 0.00 0.04 0.00 0.00 34.50 30.44 1wwu s PRO 96 CO 0.00 -0.94 1.52 1.03 0.04 0.00 0.00 177.00 178.65 1wwu h SER 97 N 9.56 0.10 -4.29 6.66 0.87 -2.03 -3.44 113.55 120.98 1wwu h SER 97 Ca -0.35 -0.24 -0.47 0.00 -1.23 0.00 0.00 61.79 59.50 1wwu h SER 97 Cb 1.15 -0.03 -0.26 0.00 -0.44 0.00 0.00 62.40 62.83 1wwu h SER 97 CO 0.97 0.31 -0.80 -0.55 -0.53 0.00 0.00 176.83 176.23 1wwu s SER 98 N -5.53 1.78 0.00 6.23 0.15 -1.26 -5.30 113.70 109.77 1wwu s SER 98 Ca -0.14 -0.42 0.00 0.00 0.70 0.00 0.00 55.95 56.09 1wwu s SER 98 Cb 0.05 -0.14 0.00 0.00 -1.71 0.00 0.00 66.02 64.22 1wwu s SER 98 CO 0.68 0.08 0.21 0.61 1.20 0.00 0.00 173.24 176.03