#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 -0.34 -0.21 1.61 0.15 -1.26 -5.15 113.70 108.51 1wwu s SER 2 Ca 0.00 0.40 -0.03 0.00 0.70 0.00 0.00 55.95 57.01 1wwu s SER 2 Cb 0.00 0.50 -0.01 0.00 -1.71 0.00 0.00 66.02 64.80 1wwu s SER 2 CO 0.00 -0.40 -0.06 -0.94 1.20 0.00 0.00 173.24 173.04 1wwu s SER 3 N -0.90 4.19 -0.30 5.45 1.04 -1.26 -5.07 113.70 116.86 1wwu s SER 3 Ca -0.10 -0.40 -0.17 0.00 0.48 0.00 0.00 55.95 55.77 1wwu s SER 3 Cb -0.04 -1.71 0.18 0.00 0.10 0.00 0.00 66.02 64.56 1wwu s SER 3 CO 0.04 0.00 1.14 -0.83 0.98 0.00 0.00 173.24 174.58 1wwu s GLY 4 N 1.33 0.17 0.41 7.32 0.00 -1.26 -5.18 107.32 110.10 1wwu s GLY 4 Ca 0.04 3.43 0.04 0.00 0.00 0.00 0.00 44.72 48.23 1wwu s GLY 4 CO -0.03 3.09 0.04 -0.56 0.00 0.00 0.00 173.10 175.64 1wwu s SER 5 N 1.85 3.28 -0.12 1.64 0.01 -1.26 -5.17 113.70 113.93 1wwu s SER 5 Ca -0.04 -1.49 -0.30 0.00 1.31 0.00 0.00 55.95 55.43 1wwu s SER 5 Cb -0.03 0.07 0.09 0.00 0.21 0.00 0.00 66.02 66.36 1wwu s SER 5 CO -0.15 -0.68 0.79 -0.44 0.41 0.00 0.00 173.24 173.17 1wwu s SER 6 N -3.66 -0.58 0.00 2.44 0.01 -1.26 -5.14 113.70 105.51 1wwu s SER 6 Ca 0.27 0.74 0.00 0.00 1.31 0.00 0.00 55.95 58.27 1wwu s SER 6 Cb 0.06 0.62 0.00 0.00 0.21 0.00 0.00 66.02 66.92 1wwu s SER 6 CO 0.13 -0.46 0.00 0.61 0.41 0.00 0.00 173.24 173.93 1wwu n GLY 7 N 1.18 0.98 3.67 3.44 0.00 -1.26 -5.01 105.19 108.19 1wwu n GLY 7 Ca -0.16 -0.02 -0.21 0.00 0.00 0.00 0.00 46.02 45.63 1wwu n GLY 7 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1wwu n PHE 8 N 0.00 -1.96 -4.89 1.61 3.72 -1.26 -4.99 117.46 109.69 1wwu n PHE 8 Ca 0.00 0.86 -0.26 0.00 -0.05 0.00 0.00 57.45 57.99 1wwu n PHE 8 Cb 0.00 -4.48 -0.16 0.00 -0.94 0.00 0.00 39.48 33.90 1wwu n PHE 8 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1wwu s ARG 9 N -5.91 1.72 0.09 -1.08 0.52 -1.26 -5.14 118.95 107.89 1wwu s ARG 9 Ca 0.02 -0.65 -0.09 0.00 -0.52 0.00 0.00 55.73 54.49 1wwu s ARG 9 Cb -0.01 -1.55 0.00 0.00 0.52 0.00 0.00 34.95 33.91 1wwu s ARG 9 CO 0.80 0.32 0.21 0.14 0.02 0.00 0.00 175.30 176.78 1wwu s VAL 10 N -0.17 0.13 0.29 3.52 -7.23 -1.26 -5.18 120.40 110.51 1wwu s VAL 10 Ca 0.01 -1.15 0.07 0.00 -1.81 0.00 0.00 61.98 59.09 1wwu s VAL 10 Cb -0.10 -1.36 -0.06 0.00 0.56 0.00 0.00 36.38 35.43 1wwu s VAL 10 CO 0.01 -0.61 -0.05 -1.61 -0.31 0.00 0.00 175.10 172.52 1wwu s GLU 11 N -3.86 1.58 0.73 4.82 8.01 -1.26 -5.13 118.70 123.59 1wwu s GLU 11 Ca 0.05 -1.81 -0.16 0.00 0.01 0.00 0.00 54.97 53.07 1wwu s GLU 11 Cb 0.05 -1.19 0.02 0.00 -4.31 0.00 0.00 34.13 28.69 1wwu s GLU 11 CO -0.10 0.03 1.04 2.89 0.01 0.00 0.00 175.26 179.13 1wwu n ARG 12 N -0.61 0.52 -3.72 1.61 0.00 -1.26 -4.98 116.66 108.22 1wwu n ARG 12 Ca -0.05 0.24 -0.36 0.00 -0.00 0.00 0.00 57.85 57.68 1wwu n ARG 12 Cb 0.64 -2.29 -0.09 0.00 -0.00 0.00 0.00 32.46 30.71 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 1wwu s SER 13 N -1.68 6.06 -0.90 2.89 1.04 -1.26 -5.04 113.70 114.81 1wwu s SER 13 Ca 0.74 0.13 -0.05 0.00 0.48 0.00 0.00 55.95 57.25 1wwu s SER 13 Cb -0.34 -2.08 0.23 0.00 0.10 0.00 0.00 66.02 63.92 1wwu s SER 13 CO 0.49 0.10 0.81 -1.58 0.98 0.00 0.00 173.24 174.05 1wwu s GLN 14 N 0.82 3.43 0.00 4.02 0.74 -1.26 -4.88 119.66 122.53 1wwu s GLN 14 Ca 0.07 -3.08 0.12 0.00 0.05 0.00 0.00 55.36 52.52 1wwu s GLN 14 Cb -0.13 -4.11 0.74 0.00 1.10 0.00 0.00 33.01 30.61 1wwu s GLN 14 CO 0.02 -1.25 1.17 -0.35 -0.55 0.00 0.00 175.29 174.33 1wwu n PRO 15 N 2.73 0.49 -3.52 1.67 -0.04 -1.26 -4.36 135.00 130.71 1wwu n PRO 15 Ca 0.19 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.24 1wwu n PRO 15 Cb 0.39 -1.40 -0.06 0.00 -0.04 0.00 0.00 33.50 32.39 1wwu n PRO 15 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wwu s ALA 16 N -2.00 3.74 0.23 0.55 0.00 -1.26 -5.07 121.76 117.95 1wwu s ALA 16 Ca 0.19 -3.12 -0.27 0.00 0.00 0.00 0.00 51.96 48.76 1wwu s ALA 16 Cb 0.09 -3.05 -0.09 0.00 0.00 0.00 0.00 23.12 20.07 1wwu s ALA 16 CO 0.14 -2.13 0.86 -1.54 0.00 0.00 0.00 175.76 173.09 1wwu s SER 17 N 1.75 7.45 -0.07 0.00 1.04 -1.26 -5.04 113.70 117.57 1wwu s SER 17 Ca 0.15 1.77 -0.22 0.00 0.48 0.00 0.00 55.95 58.12 1wwu s SER 17 Cb -0.18 -2.55 -0.04 0.00 0.10 0.00 0.00 66.02 63.36 1wwu s SER 17 CO -0.05 0.13 0.65 -1.10 0.98 0.00 0.00 173.24 173.85 1wwu s GLN 18 N -1.40 4.41 -0.15 4.02 -1.52 -1.26 -5.02 119.66 118.75 1wwu s GLN 18 Ca 0.41 0.80 -0.29 0.00 -1.95 0.00 0.00 55.36 54.32 1wwu s GLN 18 Cb -0.23 -3.43 -0.03 0.00 -0.22 0.00 0.00 33.01 29.10 1wwu s GLN 18 CO 0.27 0.12 1.56 -1.25 -0.25 0.00 0.00 175.29 175.74 1wwu s PRO 19 N 0.65 4.02 -0.19 2.91 0.04 -1.26 -4.99 135.00 136.19 1wwu s PRO 19 Ca 0.35 1.86 -0.02 0.00 0.04 0.00 0.00 61.00 63.23 1wwu s PRO 19 Cb -0.17 -3.96 -0.00 0.00 0.04 0.00 0.00 34.50 30.40 1wwu s PRO 19 CO 0.17 -1.01 -0.11 -1.17 0.04 0.00 0.00 177.00 174.92 1wwu s LEU 20 N 4.43 2.62 0.37 -3.56 0.20 -1.26 -5.05 118.68 116.43 1wwu s LEU 20 Ca 0.69 -0.46 0.04 0.00 0.69 0.00 0.00 54.13 55.09 1wwu s LEU 20 Cb -0.27 -1.63 -0.04 0.00 -0.43 0.00 0.00 46.19 43.82 1wwu s LEU 20 CO 0.26 0.02 0.12 0.42 -0.29 0.00 0.00 176.35 176.89 1wwu s THR 21 N 1.18 0.68 0.26 3.68 -4.23 -1.26 -4.98 115.64 110.98 1wwu s THR 21 Ca 0.02 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 58.66 1wwu s THR 21 Cb -0.14 -2.48 0.04 0.00 1.34 0.00 0.00 72.50 71.26 1wwu s THR 21 CO -0.04 0.00 1.68 1.88 -0.54 0.00 0.00 174.62 177.60 1wwu h TYR 22 N 1.95 0.00 0.00 3.99 -1.99 -2.00 -2.66 116.97 116.26 1wwu h TYR 22 Ca -0.36 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.37 1wwu h TYR 22 Cb 1.26 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.99 1wwu h TYR 22 CO 1.19 0.51 0.00 1.49 -0.00 0.00 0.00 178.16 181.35 1wwu h GLU 23 N 0.00 0.00 -6.67 4.88 4.57 -1.96 -3.35 114.58 112.05 1wwu h GLU 23 Ca -0.01 0.00 -0.52 0.00 -1.18 0.00 0.00 59.36 57.66 1wwu h GLU 23 Cb 0.96 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.57 1wwu h GLU 23 CO 0.07 0.00 0.51 -1.12 -1.18 0.00 0.00 179.01 177.28 1wwu s SER 24 N -4.49 7.19 0.10 1.04 0.01 -1.00 -4.94 113.70 111.62 1wwu s SER 24 Ca 0.05 2.16 0.00 0.00 1.31 0.00 0.00 55.95 59.47 1wwu s SER 24 Cb 0.10 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.72 1wwu s SER 24 CO 0.44 -0.28 0.00 0.61 0.41 0.00 0.00 173.24 174.42 1wwu n GLY 25 N 2.03 0.28 0.21 3.44 0.00 -1.26 0.02 105.19 109.92 1wwu n GLY 25 Ca 0.03 -1.81 0.08 0.00 0.00 0.00 0.00 46.02 44.33 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 -0.66 1.61 0.13 -1.86 -2.37 132.00 128.85 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 -0.03 0.00 0.13 0.00 0.00 31.00 31.10 1wwu h PRO 26 CO 0.00 0.27 0.13 -0.44 -0.23 0.00 0.00 178.00 177.73 1wwu h ASP 27 N 0.00 1.02 0.19 1.44 5.19 -1.87 -2.62 116.42 119.77 1wwu h ASP 27 Ca -0.00 -0.23 -0.26 0.00 -0.62 0.00 0.00 57.03 55.92 1wwu h ASP 27 Cb 0.70 -0.27 0.03 0.00 0.18 0.00 0.00 39.33 39.97 1wwu h ASP 27 CO 0.04 1.00 -1.14 -0.33 -3.12 0.00 0.00 179.24 175.68 1wwu h GLU 28 N 1.01 0.40 -0.90 3.56 4.39 -1.89 -3.14 114.58 118.01 1wwu h GLU 28 Ca 0.20 -0.68 0.21 0.00 0.34 0.00 0.00 59.36 59.43 1wwu h GLU 28 Cb 0.41 0.25 -0.07 0.00 -0.10 0.00 0.00 28.75 29.24 1wwu h GLU 28 CO 0.01 1.33 0.60 0.28 -1.16 0.00 0.00 179.01 180.06 1wwu h VAL 29 N -0.15 0.67 0.04 3.13 2.07 -1.39 0.24 116.25 120.85 1wwu h VAL 29 Ca -0.20 -0.13 -0.25 0.00 0.82 0.00 0.00 66.70 66.94 1wwu h VAL 29 Cb 1.88 0.25 0.01 0.00 -1.52 0.00 0.00 31.29 31.90 1wwu h VAL 29 CO 0.20 0.07 -1.04 -0.09 0.02 0.00 0.00 177.57 176.73 1wwu h ARG 30 N 0.39 0.44 -0.30 1.57 1.12 -1.55 -3.17 114.38 112.88 1wwu h ARG 30 Ca 0.47 -0.52 -0.10 0.00 -1.11 0.00 0.00 59.98 58.71 1wwu h ARG 30 Cb 1.19 0.16 -0.01 0.00 -0.01 0.00 0.00 29.97 31.31 1wwu h ARG 30 CO -0.17 1.18 -0.22 0.00 -3.11 0.00 0.00 179.97 177.64 1wwu h ALA 31 N 0.63 0.43 -0.38 2.80 0.00 -0.81 -3.01 119.26 118.92 1wwu h ALA 31 Ca -0.11 -0.37 0.06 0.00 0.00 0.00 0.00 54.91 54.49 1wwu h ALA 31 Cb 1.70 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 19.34 1wwu h ALA 31 CO 0.18 0.39 0.07 2.35 0.00 0.00 0.00 179.25 182.24 1wwu h TRP 32 N 0.42 0.11 0.51 0.00 7.01 -0.74 -2.52 115.95 120.74 1wwu h TRP 32 Ca 0.06 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.06 1wwu h TRP 32 Cb 0.78 0.01 -0.02 0.00 -2.10 0.00 0.00 29.16 27.82 1wwu h TRP 32 CO 0.07 0.01 -0.51 -0.07 -2.79 0.00 0.00 178.44 175.15 1wwu h LEU 33 N 0.19 -1.40 -0.94 0.65 3.38 -1.54 -2.38 115.31 113.27 1wwu h LEU 33 Ca 0.18 0.11 0.27 0.00 0.09 0.00 0.00 57.88 58.53 1wwu h LEU 33 Cb 0.22 0.46 -0.17 0.00 0.09 0.00 0.00 40.66 41.26 1wwu h LEU 33 CO -0.24 -0.67 0.16 -0.33 0.09 0.00 0.00 178.44 177.44 1wwu h GLU 34 N -1.02 0.08 -0.97 1.13 4.39 -1.37 0.74 114.58 117.56 1wwu h GLU 34 Ca -0.06 -0.00 0.21 0.00 0.34 0.00 0.00 59.36 59.85 1wwu h GLU 34 Cb 0.88 -0.02 -0.12 0.00 -0.10 0.00 0.00 28.75 29.40 1wwu h GLU 34 CO -0.06 0.05 0.55 0.00 -1.16 0.00 0.00 179.01 178.39 1wwu h ALA 35 N 1.90 1.64 0.00 3.43 0.00 -0.99 0.46 119.26 125.70 1wwu h ALA 35 Ca 0.60 0.11 -0.10 0.00 0.00 0.00 0.00 54.91 55.53 1wwu h ALA 35 Cb 1.28 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.07 1wwu h ALA 35 CO -0.80 -0.20 -0.46 0.87 0.00 0.00 0.00 179.25 178.66 1wwu h LYS 36 N 0.61 0.00 -3.97 0.00 1.79 0.54 -3.48 116.57 112.06 1wwu h LYS 36 Ca 0.59 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.85 1wwu h LYS 36 Cb 1.04 0.00 0.09 0.00 -1.58 0.00 0.00 32.23 31.78 1wwu h LYS 36 CO -0.45 0.46 -0.42 0.00 -1.08 0.00 0.00 179.45 177.96 1wwu n ALA 37 N -2.32 -0.97 0.14 3.86 0.00 0.16 -4.98 120.51 116.41 1wwu n ALA 37 Ca -0.00 0.10 -0.06 0.00 0.00 0.00 0.00 53.44 53.48 1wwu n ALA 37 Cb 0.57 -2.54 -0.03 0.00 0.00 0.00 0.00 19.45 17.45 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 -1.35 -0.37 -1.32 0.00 0.04 -1.81 -3.49 116.94 108.64 1wwu h PHE 38 Ca -0.34 -0.01 0.20 0.00 2.80 0.00 0.00 57.97 60.63 1wwu h PHE 38 Cb 1.21 0.12 -0.24 0.00 2.20 0.00 0.00 35.95 39.24 1wwu h PHE 38 CO 0.27 -0.23 0.81 -1.12 -0.60 0.00 0.00 178.31 177.44 1wwu s SER 39 N -4.07 -0.15 0.00 2.17 0.01 -1.26 -5.01 113.70 105.38 1wwu s SER 39 Ca -0.06 0.12 0.14 0.00 1.31 0.00 0.00 55.95 57.47 1wwu s SER 39 Cb 0.01 0.14 0.65 0.00 0.21 0.00 0.00 66.02 67.02 1wwu s SER 39 CO 0.18 -0.17 1.44 -0.81 0.41 0.00 0.00 173.24 174.28 1wwu n PRO 40 N 0.39 0.07 -0.12 12.44 -0.04 -1.26 -2.43 135.00 144.05 1wwu n PRO 40 Ca -0.03 0.22 -0.26 0.00 -0.04 0.00 0.00 63.50 63.39 1wwu n PRO 40 Cb 0.58 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.44 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 -1.43 0.58 0.01 0.54 0.63 -1.26 -3.81 116.66 111.93 1wwu n ARG 41 Ca 0.05 0.38 0.04 0.00 -0.92 0.00 0.00 57.85 57.40 1wwu n ARG 41 Cb 0.15 -1.59 0.42 0.00 0.45 0.00 0.00 32.46 31.89 1wwu n ARG 41 CO 0.00 0.00 0.00 -0.84 -2.51 0.00 0.00 177.63 174.28 1wwu h ILE 42 N -1.00 1.11 -0.37 5.15 -0.00 -1.91 0.37 117.51 120.86 1wwu h ILE 42 Ca -0.55 -0.27 -0.11 0.00 -0.00 0.00 0.00 64.86 63.92 1wwu h ILE 42 Cb 1.48 0.59 -0.01 0.00 -0.00 0.00 0.00 36.82 38.88 1wwu h ILE 42 CO -0.33 0.12 -0.20 0.58 -0.00 0.00 0.00 178.15 178.32 1wwu h VAL 43 N 0.52 1.28 -0.06 0.16 2.07 -1.68 0.25 116.25 118.79 1wwu h VAL 43 Ca 0.14 -1.34 -0.15 0.00 0.82 0.00 0.00 66.70 66.16 1wwu h VAL 43 Cb -0.00 1.34 -0.01 0.00 -1.52 0.00 0.00 31.29 31.10 1wwu h VAL 43 CO -0.02 0.44 -0.65 -0.33 0.02 0.00 0.00 177.57 177.03 1wwu h GLU 44 N 0.59 0.24 0.11 1.57 5.08 -1.52 1.90 114.58 122.55 1wwu h GLU 44 Ca 0.08 -0.18 -0.29 0.00 -1.00 0.00 0.00 59.36 57.97 1wwu h GLU 44 Cb 0.76 0.03 0.02 0.00 0.50 0.00 0.00 28.75 30.06 1wwu h GLU 44 CO 0.06 0.80 -1.23 -0.91 -1.00 0.00 0.00 179.01 176.73 1wwu h ASN 45 N 0.17 0.79 0.32 1.42 -0.26 -0.86 -3.30 115.58 113.86 1wwu h ASN 45 Ca -0.01 -0.73 0.00 0.00 -0.56 0.00 0.00 56.30 54.99 1wwu h ASN 45 Cb 1.17 -0.25 0.00 0.00 -1.06 0.00 0.00 38.32 38.18 1wwu h ASN 45 CO 0.10 1.55 -1.00 0.18 -1.06 0.00 0.00 177.43 177.19 1wwu n LEU 46 N -3.75 0.65 -0.88 1.61 4.77 0.88 -4.17 117.00 116.10 1wwu n LEU 46 Ca -0.12 -0.13 -0.01 0.00 -0.03 0.00 0.00 56.01 55.72 1wwu n LEU 46 Cb 0.98 -0.09 0.03 0.00 -2.33 0.00 0.00 43.42 42.01 1wwu n LEU 46 CO 0.57 0.10 0.45 0.61 -1.33 0.00 0.00 177.39 177.79 1wwu n GLY 47 N 1.41 1.95 0.00 -0.72 0.00 0.65 -3.26 105.19 105.22 1wwu n GLY 47 Ca 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 0.21 0.00 -2.08 -0.61 -6.64 -1.26 -4.57 119.36 104.41 1wwu n ILE 48 Ca 0.04 0.00 -0.32 0.00 -1.77 0.00 0.00 62.75 60.71 1wwu n ILE 48 Cb 0.48 -0.61 -0.00 0.00 -1.44 0.00 0.00 39.64 38.07 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 -3.59 3.42 0.00 7.28 1.43 -1.20 -4.75 118.68 121.27 1wwu s LEU 49 Ca 0.00 1.55 -0.12 0.00 -1.03 0.00 0.00 54.13 54.53 1wwu s LEU 49 Cb 0.00 -4.50 0.18 0.00 0.03 0.00 0.00 46.19 41.90 1wwu s LEU 49 CO 0.00 -0.84 1.05 0.35 0.23 0.00 0.00 176.35 177.14 1wwu n THR 50 N -2.21 0.00 0.12 5.49 -2.24 -1.26 -3.87 114.28 110.31 1wwu n THR 50 Ca 0.07 -0.85 -0.16 0.00 -2.27 0.00 0.00 64.05 60.84 1wwu n THR 50 Cb 0.54 -1.54 -0.10 0.00 -2.10 0.00 0.00 70.33 67.13 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 -1.32 -1.17 0.63 3.38 0.00 -0.54 -1.38 103.07 102.66 1wwu h GLY 51 Ca -0.34 0.64 -0.03 0.00 0.00 0.00 0.00 47.33 47.60 1wwu h GLY 51 CO 0.25 -0.28 -0.07 -0.56 0.00 0.00 0.00 176.54 175.88 1wwu h PRO 52 N -0.76 0.18 -0.98 4.80 0.13 -1.80 -2.99 132.00 130.57 1wwu h PRO 52 Ca -0.01 -0.10 0.28 0.00 -0.87 0.00 0.00 66.00 65.31 1wwu h PRO 52 Cb 0.76 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 31.75 1wwu h PRO 52 CO -0.27 0.62 0.53 1.96 -0.23 0.00 0.00 178.00 180.61 1wwu h GLN 53 N -0.25 0.39 0.59 0.86 4.20 -1.91 -0.41 115.11 118.58 1wwu h GLN 53 Ca 0.01 -0.02 -0.03 0.00 0.06 0.00 0.00 58.65 58.67 1wwu h GLN 53 Cb 0.58 -0.09 0.01 0.00 0.30 0.00 0.00 27.48 28.28 1wwu h GLN 53 CO 0.02 0.26 -0.29 1.25 -0.67 0.00 0.00 178.83 179.40 1wwu h LEU 54 N 0.40 -0.68 -1.50 1.46 5.85 -1.24 -3.14 115.31 116.46 1wwu h LEU 54 Ca 0.68 0.02 0.36 0.00 0.84 0.00 0.00 57.88 59.78 1wwu h LEU 54 Cb 1.44 0.17 -0.10 0.00 0.37 0.00 0.00 40.66 42.54 1wwu h LEU 54 CO -0.57 -0.27 0.81 -0.26 -0.34 0.00 0.00 178.44 177.81 1wwu h PHE 55 N -1.21 0.48 -0.83 1.25 0.04 -1.17 0.66 116.94 116.16 1wwu h PHE 55 Ca -0.08 0.02 0.10 0.00 2.80 0.00 0.00 57.97 60.81 1wwu h PHE 55 Cb 0.61 -0.13 -0.06 0.00 2.20 0.00 0.00 35.95 38.57 1wwu h PHE 55 CO 0.00 -0.06 0.54 1.03 -0.60 0.00 0.00 178.31 179.22 1wwu h SER 56 N 0.19 0.69 -1.61 2.17 0.87 -1.06 -3.41 113.55 111.40 1wwu h SER 56 Ca 0.70 0.02 -0.65 0.00 -1.23 0.00 0.00 61.79 60.63 1wwu h SER 56 Cb 2.16 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 64.00 1wwu h SER 56 CO -0.29 0.40 1.22 0.18 -0.53 0.00 0.00 176.83 177.81 1wwu n LEU 57 N -4.52 2.79 -4.93 2.23 4.77 0.23 -4.95 117.00 112.63 1wwu n LEU 57 Ca 0.14 0.72 -0.25 0.00 -0.03 0.00 0.00 56.01 56.59 1wwu n LEU 57 Cb 0.34 -1.31 0.02 0.00 -2.33 0.00 0.00 43.42 40.14 1wwu n LEU 57 CO 0.31 -0.41 0.43 0.54 -1.33 0.00 0.00 177.39 176.93 1wwu s ASN 58 N 5.55 5.75 0.14 -1.43 2.20 -1.26 -4.58 114.94 121.31 1wwu s ASN 58 Ca 1.01 0.58 -0.19 0.00 -0.94 0.00 0.00 52.86 53.32 1wwu s ASN 58 Cb -0.78 -1.70 0.03 0.00 -2.00 0.00 0.00 41.25 36.80 1wwu s ASN 58 CO 0.52 -0.88 1.14 1.17 -2.94 0.00 0.00 177.10 176.11 1wwu n LYS 59 N -2.36 -0.27 -0.33 3.55 4.81 -1.26 0.22 118.16 122.51 1wwu n LYS 59 Ca 0.03 1.12 0.08 0.00 -0.87 0.00 0.00 58.31 58.66 1wwu n LYS 59 Cb 0.57 -1.65 0.24 0.00 0.02 0.00 0.00 35.03 34.21 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 0.80 0.52 1.64 4.11 -1.98 -0.35 114.58 119.31 1wwu h GLU 60 Ca 0.17 -0.05 -0.03 0.00 0.07 0.00 0.00 59.36 59.53 1wwu h GLU 60 Cb 0.35 -0.18 0.01 0.00 0.50 0.00 0.00 28.75 29.43 1wwu h GLU 60 CO -0.71 0.53 -0.25 0.93 0.07 0.00 0.00 179.01 179.59 1wwu h GLU 61 N 0.82 -0.67 -0.88 1.06 4.39 0.23 0.43 114.58 119.96 1wwu h GLU 61 Ca 0.49 0.05 0.24 0.00 0.34 0.00 0.00 59.36 60.47 1wwu h GLU 61 Cb 0.59 0.15 -0.14 0.00 -0.10 0.00 0.00 28.75 29.25 1wwu h GLU 61 CO -0.31 -0.45 0.25 -0.07 -1.16 0.00 0.00 179.01 177.27 1wwu h LEU 62 N -1.07 0.02 -0.36 1.33 3.38 -0.17 0.36 115.31 118.80 1wwu h LEU 62 Ca -0.07 0.20 -0.18 0.00 0.09 0.00 0.00 57.88 57.92 1wwu h LEU 62 Cb 0.53 0.26 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 1wwu h LEU 62 CO 0.12 -0.15 -0.52 0.11 0.09 0.00 0.00 178.44 178.08 1wwu h LYS 63 N 0.21 0.82 -0.52 1.13 1.57 -1.09 0.31 116.57 119.00 1wwu h LYS 63 Ca 0.56 -0.51 0.03 0.00 -1.87 0.00 0.00 60.65 58.86 1wwu h LYS 63 Cb 1.13 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 33.46 1wwu h LYS 63 CO -0.65 1.14 0.29 -0.22 -0.57 0.00 0.00 179.45 179.44 1wwu h LYS 64 N 0.64 0.56 0.05 3.15 3.64 0.19 0.49 116.57 125.29 1wwu h LYS 64 Ca 0.02 -0.03 -0.08 0.00 -1.27 0.00 0.00 60.65 59.29 1wwu h LYS 64 Cb 1.12 -0.13 0.01 0.00 -0.41 0.00 0.00 32.23 32.82 1wwu h LYS 64 CO 0.11 0.37 -0.37 -0.24 -2.27 0.00 0.00 179.45 177.05 1wwu h VAL 65 N 0.58 1.64 -0.54 2.00 3.04 -0.97 -3.31 116.25 118.68 1wwu h VAL 65 Ca 0.22 -2.41 -0.32 0.00 -1.01 0.00 0.00 66.70 63.18 1wwu h VAL 65 Cb 0.06 3.27 -0.16 0.00 -2.01 0.00 0.00 31.29 32.45 1wwu h VAL 65 CO -0.12 0.64 0.41 0.00 -1.01 0.00 0.00 177.57 177.49 1wwu n GLY 67 N -0.14 1.60 0.13 0.00 0.00 0.17 -0.82 105.19 106.13 1wwu n GLY 67 Ca 0.33 0.46 -0.22 0.00 0.00 0.00 0.00 46.02 46.59 1wwu n GLY 67 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1wwu h GLU 68 N 0.00 0.21 -1.09 1.61 3.07 -1.93 -3.37 114.58 113.08 1wwu h GLU 68 Ca 0.00 -0.36 0.37 0.00 -0.50 0.00 0.00 59.36 58.87 1wwu h GLU 68 Cb 0.00 0.13 -0.15 0.00 -0.84 0.00 0.00 28.75 27.90 1wwu h GLU 68 CO 0.00 1.17 0.65 1.49 -1.40 0.00 0.00 179.01 180.92 1wwu h GLU 69 N -0.27 0.20 -0.99 2.33 4.57 -1.40 0.14 114.58 119.15 1wwu h GLU 69 Ca -0.37 -0.01 0.37 0.00 -1.18 0.00 0.00 59.36 58.17 1wwu h GLU 69 Cb 1.80 -0.04 -0.18 0.00 -0.16 0.00 0.00 28.75 30.17 1wwu h GLU 69 CO 0.02 0.13 0.42 0.78 -1.18 0.00 0.00 179.01 179.18 1wwu h GLY 70 N 0.20 2.01 -0.30 1.92 0.00 -1.13 0.48 103.07 106.24 1wwu h GLY 70 Ca 0.77 -0.09 0.20 0.00 0.00 0.00 0.00 47.33 48.21 1wwu h GLY 70 CO -0.56 -0.70 0.20 -2.08 0.00 0.00 0.00 176.54 173.40 1wwu h VAL 71 N 0.04 0.39 -0.04 4.60 2.07 -0.98 0.91 116.25 123.25 1wwu h VAL 71 Ca 0.78 -0.08 -0.12 0.00 0.82 0.00 0.00 66.70 68.10 1wwu h VAL 71 Cb 1.94 0.14 0.01 0.00 -1.52 0.00 0.00 31.29 31.85 1wwu h VAL 71 CO -0.78 0.04 -0.42 -0.09 0.02 0.00 0.00 177.57 176.33 1wwu h ARG 72 N 0.23 0.36 -0.47 1.57 9.65 -0.25 -3.14 114.38 122.34 1wwu h ARG 72 Ca 0.49 -0.33 0.09 0.00 -1.10 0.00 0.00 59.98 59.13 1wwu h ARG 72 Cb 0.93 0.08 -0.09 0.00 -1.39 0.00 0.00 29.97 29.50 1wwu h ARG 72 CO -0.60 0.99 -0.09 0.28 2.80 0.00 0.00 179.97 183.36 1wwu h VAL 73 N -0.16 0.55 -0.89 0.20 2.07 -0.70 -0.20 116.25 117.13 1wwu h VAL 73 Ca -0.04 -0.01 0.05 0.00 0.82 0.00 0.00 66.70 67.51 1wwu h VAL 73 Cb 1.11 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 31.35 1wwu h VAL 73 CO 0.09 0.01 0.58 0.22 0.02 0.00 0.00 177.57 178.48 1wwu h TYR 74 N 0.03 1.05 -0.44 1.57 3.20 -0.96 0.55 116.97 121.96 1wwu h TYR 74 Ca 0.23 0.03 0.03 0.00 3.14 0.00 0.00 58.73 62.16 1wwu h TYR 74 Cb 0.35 -0.35 -0.02 0.00 1.54 0.00 0.00 36.73 38.25 1wwu h TYR 74 CO -0.38 0.59 0.29 1.03 -1.64 0.00 0.00 178.16 178.06 1wwu h SER 75 N 1.07 0.42 0.62 -2.11 0.87 -0.99 -0.56 113.55 112.87 1wwu h SER 75 Ca 0.36 -0.01 -0.27 0.00 -1.23 0.00 0.00 61.79 60.64 1wwu h SER 75 Cb 0.09 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 61.92 1wwu h SER 75 CO -0.12 0.29 -1.46 1.56 -0.53 0.00 0.00 176.83 176.57 1wwu h GLN 76 N 0.49 0.08 -0.11 2.24 1.08 -0.76 -3.33 115.11 114.79 1wwu h GLN 76 Ca 0.18 -0.13 -0.09 0.00 -1.45 0.00 0.00 58.65 57.16 1wwu h GLN 76 Cb 0.11 0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.57 1wwu h GLN 76 CO -0.04 0.84 -0.32 -0.07 -0.95 0.00 0.00 178.83 178.29 1wwu h LEU 77 N 0.02 0.22 0.51 1.46 3.38 -0.20 -3.20 115.31 117.50 1wwu h LEU 77 Ca -0.20 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.68 1wwu h LEU 77 Cb 1.94 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 42.61 1wwu h LEU 77 CO 0.12 0.53 -0.45 0.71 0.09 0.00 0.00 178.44 179.44 1wwu h THR 78 N 0.19 0.11 -0.37 0.22 1.35 -1.23 0.21 112.91 113.38 1wwu h THR 78 Ca 0.03 0.00 0.11 0.00 -0.55 0.00 0.00 66.41 65.99 1wwu h THR 78 Cb 0.66 0.11 -0.01 0.00 -1.73 0.00 0.00 68.15 67.17 1wwu h THR 78 CO 0.05 0.00 0.45 0.00 -0.25 0.00 0.00 175.52 175.77 1wwu h MET 79 N -0.96 0.00 0.02 4.72 -0.00 -1.71 0.53 114.93 117.54 1wwu h MET 79 Ca -0.06 0.00 -0.06 0.00 -0.00 0.00 0.00 59.70 59.58 1wwu h MET 79 Cb 0.82 0.00 -0.00 0.00 -0.00 0.00 0.00 31.60 32.42 1wwu h MET 79 CO -0.03 0.00 -0.30 0.37 -0.00 0.00 0.00 176.91 176.96 1wwu h GLN 80 N 0.00 0.05 -0.01 -0.10 5.75 -1.24 -2.89 115.11 116.67 1wwu h GLN 80 Ca 0.18 -0.08 -0.00 0.00 -0.15 0.00 0.00 58.65 58.60 1wwu h GLN 80 Cb 1.07 0.03 -0.00 0.00 1.07 0.00 0.00 27.48 29.65 1wwu h GLN 80 CO -0.00 1.04 0.00 0.87 -2.65 0.00 0.00 178.83 178.09 1wwu h LYS 81 N -0.90 0.01 0.00 1.69 1.57 0.67 -1.27 116.57 118.35 1wwu h LYS 81 Ca -0.07 -0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.69 1wwu h LYS 81 Cb 1.14 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.45 1wwu h LYS 81 CO -0.00 0.04 -0.08 0.00 -0.57 0.00 0.00 179.45 178.84 1wwu h ALA 82 N 0.96 1.26 0.03 3.86 0.00 -1.12 0.12 119.26 124.37 1wwu h ALA 82 Ca 0.00 -0.07 -0.21 0.00 0.00 0.00 0.00 54.91 54.63 1wwu h ALA 82 Cb 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1wwu h ALA 82 CO -0.00 0.10 -0.98 0.35 0.00 0.00 0.00 179.25 178.72 1wwu h PHE 83 N 0.00 0.21 0.18 0.00 3.57 -1.15 -3.02 116.94 116.73 1wwu h PHE 83 Ca -0.00 -0.14 -0.34 0.00 3.53 0.00 0.00 57.97 61.03 1wwu h PHE 83 Cb 0.26 -0.02 0.01 0.00 2.79 0.00 0.00 35.95 38.99 1wwu h PHE 83 CO 0.00 1.02 -1.67 -0.07 -2.23 0.00 0.00 178.31 175.36 1wwu h LEU 84 N 0.06 0.59 -0.69 0.59 3.38 -0.50 -2.87 115.31 115.87 1wwu h LEU 84 Ca -0.05 -0.93 0.05 0.00 0.09 0.00 0.00 57.88 57.04 1wwu h LEU 84 Cb 1.67 -0.19 -0.05 0.00 0.09 0.00 0.00 40.66 42.18 1wwu h LEU 84 CO 0.14 1.76 0.41 1.05 0.09 0.00 0.00 178.44 181.89 1wwu h GLU 85 N 0.03 0.75 -0.05 1.13 4.11 -0.91 -2.29 114.58 117.34 1wwu h GLU 85 Ca -0.33 -0.04 -0.20 0.00 0.07 0.00 0.00 59.36 58.85 1wwu h GLU 85 Cb 2.04 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 31.12 1wwu h GLU 85 CO 0.16 0.49 -0.80 1.57 0.07 0.00 0.00 179.01 180.51 1wwu h LYS 86 N 0.77 0.40 -0.82 1.06 2.10 -1.67 -3.30 116.57 115.11 1wwu h LYS 86 Ca 0.29 -0.36 0.13 0.00 -2.00 0.00 0.00 60.65 58.71 1wwu h LYS 86 Cb 0.11 0.09 -0.13 0.00 -0.90 0.00 0.00 32.23 31.40 1wwu h LYS 86 CO -0.15 1.01 -0.31 0.94 -2.00 0.00 0.00 179.45 178.95 1wwu n GLN 87 N -3.80 -0.18 -2.64 0.07 7.27 -0.86 -3.92 117.38 113.31 1wwu n GLN 87 Ca -0.05 1.26 -0.43 0.00 0.07 0.00 0.00 57.00 57.85 1wwu n GLN 87 Cb 0.75 -1.87 -0.02 0.00 2.41 0.00 0.00 30.24 31.51 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 -5.79 4.18 -0.22 3.69 -2.07 -1.23 -4.94 119.66 113.28 1wwu s GLN 88 Ca -0.11 1.26 -0.38 0.00 -1.82 0.00 0.00 55.36 54.31 1wwu s GLN 88 Cb 0.17 -3.68 -0.17 0.00 -1.09 0.00 0.00 33.01 28.23 1wwu s GLN 88 CO 0.59 -0.74 1.16 0.43 -1.32 0.00 0.00 175.29 175.41 1wwu n SER 89 N 6.55 0.52 0.00 12.60 7.64 -1.25 -4.87 113.62 134.81 1wwu n SER 89 Ca 0.12 1.02 0.00 0.00 1.01 0.00 0.00 58.87 61.02 1wwu n SER 89 Cb 0.46 -0.78 0.00 0.00 -1.01 0.00 0.00 64.21 62.88 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 2.40 -2.66 3.61 0.23 0.00 -1.26 -4.89 105.19 102.62 1wwu n GLY 90 Ca 0.22 0.06 -0.02 0.00 0.00 0.00 0.00 46.02 46.29 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 -2.10 -1.00 -0.17 1.61 0.15 -1.26 -5.05 113.70 105.89 1wwu s SER 91 Ca 0.00 1.42 0.03 0.00 0.70 0.00 0.00 55.95 58.10 1wwu s SER 91 Cb 0.00 1.97 -0.22 0.00 -1.71 0.00 0.00 66.02 66.05 1wwu s SER 91 CO 0.00 -0.20 0.16 -1.84 1.20 0.00 0.00 173.24 172.55 1wwu n GLU 92 N 5.05 0.69 -2.74 5.44 0.28 -1.26 -4.74 120.64 123.37 1wwu n GLU 92 Ca -0.14 0.19 -0.42 0.00 -0.16 0.00 0.00 57.16 56.63 1wwu n GLU 92 Cb 0.52 -1.63 -0.03 0.00 1.43 0.00 0.00 31.44 31.74 1wwu n GLU 92 CO 0.00 0.00 0.00 -0.48 -0.16 0.00 0.00 177.13 176.49 1wwu s LEU 93 N -6.49 4.20 -0.36 -1.84 2.34 -1.26 -4.96 118.68 110.32 1wwu s LEU 93 Ca -0.22 -1.58 -0.03 0.00 0.06 0.00 0.00 54.13 52.36 1wwu s LEU 93 Cb 0.08 -2.48 0.08 0.00 -0.56 0.00 0.00 46.19 43.30 1wwu s LEU 93 CO 0.73 -1.34 0.12 -0.44 -1.06 0.00 0.00 176.35 174.35 1wwu s SER 94 N 4.21 5.12 -0.44 1.48 0.01 -1.26 -4.97 113.70 117.85 1wwu s SER 94 Ca 0.37 -1.67 0.02 0.00 1.31 0.00 0.00 55.95 55.99 1wwu s SER 94 Cb -0.04 -1.79 0.23 0.00 0.21 0.00 0.00 66.02 64.63 1wwu s SER 94 CO -0.06 -0.42 0.96 0.61 0.41 0.00 0.00 173.24 174.75 1wwu n GLY 95 N 4.62 -0.81 3.57 3.44 0.00 -1.26 -5.16 105.19 109.58 1wwu n GLY 95 Ca -0.07 0.61 -0.30 0.00 0.00 0.00 0.00 46.02 46.26 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 0.66 -1.61 0.34 1.61 0.04 -1.26 -5.02 135.00 129.76 1wwu s PRO 96 Ca 0.29 -0.21 -0.20 0.00 0.04 0.00 0.00 61.00 60.92 1wwu s PRO 96 Cb 0.15 -1.56 -0.10 0.00 0.04 0.00 0.00 34.50 33.03 1wwu s PRO 96 CO -0.14 -3.94 0.85 0.45 0.04 0.00 0.00 177.00 174.26 1wwu s SER 97 N -4.01 6.98 0.03 6.66 0.15 -1.26 -5.08 113.70 117.17 1wwu s SER 97 Ca 0.72 1.55 -0.02 0.00 0.70 0.00 0.00 55.95 58.90 1wwu s SER 97 Cb -0.07 -2.48 -0.02 0.00 -1.71 0.00 0.00 66.02 61.74 1wwu s SER 97 CO 0.56 -0.20 0.02 -0.44 1.20 0.00 0.00 173.24 174.38 1wwu s SER 98 N -2.02 0.26 0.00 5.45 0.01 -1.26 -5.35 113.70 110.80 1wwu s SER 98 Ca 0.54 -0.61 0.00 0.00 1.31 0.00 0.00 55.95 57.20 1wwu s SER 98 Cb -0.12 0.17 0.00 0.00 0.21 0.00 0.00 66.02 66.28 1wwu s SER 98 CO 0.18 -0.44 0.00 0.61 0.41 0.00 0.00 173.24 174.00