#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 1.02 0.12 1.61 0.01 -1.26 -5.16 113.70 110.04 1wwu s SER 2 Ca 0.00 -0.34 0.04 0.00 1.31 0.00 0.00 55.95 56.96 1wwu s SER 2 Cb 0.00 -0.05 -0.04 0.00 0.21 0.00 0.00 66.02 66.14 1wwu s SER 2 CO 0.00 -0.02 -0.10 -0.44 0.41 0.00 0.00 173.24 173.09 1wwu s SER 3 N -0.86 1.64 0.28 2.44 0.01 -1.26 -5.17 113.70 110.79 1wwu s SER 3 Ca -0.02 -0.93 0.09 0.00 1.31 0.00 0.00 55.95 56.40 1wwu s SER 3 Cb -0.06 0.00 -0.04 0.00 0.21 0.00 0.00 66.02 66.13 1wwu s SER 3 CO 0.00 -0.31 0.05 -0.83 0.41 0.00 0.00 173.24 172.56 1wwu s GLY 4 N -2.87 1.70 -0.22 3.44 0.00 -1.26 -5.14 107.32 102.97 1wwu s GLY 4 Ca 0.12 -1.67 -0.14 0.00 0.00 0.00 0.00 44.72 43.03 1wwu s GLY 4 CO 0.00 -1.71 0.56 -0.56 0.00 0.00 0.00 173.10 171.39 1wwu s SER 5 N -3.73 -0.71 0.31 1.64 0.01 -1.26 -5.15 113.70 104.82 1wwu s SER 5 Ca 0.33 1.20 0.04 0.00 1.31 0.00 0.00 55.95 58.83 1wwu s SER 5 Cb -0.06 1.10 -0.06 0.00 0.21 0.00 0.00 66.02 67.21 1wwu s SER 5 CO 0.21 -0.21 0.04 -0.44 0.41 0.00 0.00 173.24 173.25 1wwu s SER 6 N 1.30 2.40 0.00 2.44 0.01 -1.26 -5.07 113.70 113.52 1wwu s SER 6 Ca -0.08 -1.34 0.00 0.00 1.31 0.00 0.00 55.95 55.84 1wwu s SER 6 Cb -0.06 -0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.08 1wwu s SER 6 CO -0.13 -0.57 0.00 0.61 0.41 0.00 0.00 173.24 173.56 1wwu n GLY 7 N -0.66 -0.80 3.55 3.44 0.00 -1.26 -5.09 105.19 104.38 1wwu n GLY 7 Ca -0.03 0.29 -0.23 0.00 0.00 0.00 0.00 46.02 46.05 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 1.19 -2.21 1.61 3.72 -1.26 -4.74 117.46 115.77 1wwu n PHE 8 Ca 0.00 0.05 -0.24 0.00 -0.05 0.00 0.00 57.45 57.20 1wwu n PHE 8 Cb 0.00 -2.53 0.01 0.00 -0.94 0.00 0.00 39.48 36.03 1wwu n PHE 8 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 176.76 174.58 1wwu n ARG 9 N 8.73 3.46 0.15 -1.08 0.63 -1.26 -4.81 116.66 122.48 1wwu n ARG 9 Ca 0.45 -4.25 0.17 0.00 -0.92 0.00 0.00 57.85 53.29 1wwu n ARG 9 Cb 0.45 -2.24 0.76 0.00 0.45 0.00 0.00 32.46 31.89 1wwu n ARG 9 CO 0.00 0.00 0.00 -0.39 -2.51 0.00 0.00 177.63 174.73 1wwu h VAL 10 N 2.42 0.60 -1.25 5.15 -1.51 -2.08 -3.43 116.25 116.15 1wwu h VAL 10 Ca 0.32 0.00 0.15 0.00 -1.23 0.00 0.00 66.70 65.95 1wwu h VAL 10 Cb 1.31 0.82 -0.31 0.00 -2.13 0.00 0.00 31.29 30.98 1wwu h VAL 10 CO 0.77 0.00 0.71 -0.70 -1.23 0.00 0.00 177.57 177.12 1wwu s GLU 11 N -4.79 0.21 -0.24 5.19 2.56 -1.26 -5.14 118.70 115.23 1wwu s GLU 11 Ca -0.05 0.26 -0.01 0.00 0.00 0.00 0.00 54.97 55.18 1wwu s GLU 11 Cb 0.17 0.09 0.07 0.00 2.00 0.00 0.00 34.13 36.46 1wwu s GLU 11 CO 0.61 -0.03 0.01 1.03 -0.56 0.00 0.00 175.26 176.32 1wwu s ARG 12 N 0.31 1.10 -0.80 4.30 1.81 -1.26 -5.08 118.95 119.33 1wwu s ARG 12 Ca 0.03 -0.84 -0.15 0.00 -1.72 0.00 0.00 55.73 53.05 1wwu s ARG 12 Cb -0.05 -2.34 0.19 0.00 -0.45 0.00 0.00 34.95 32.31 1wwu s ARG 12 CO -0.12 -0.70 0.80 0.45 -0.68 0.00 0.00 175.30 175.04 1wwu s SER 13 N 1.58 6.65 -0.22 0.23 0.15 -1.26 -4.98 113.70 115.85 1wwu s SER 13 Ca -0.01 -2.41 -0.27 0.00 0.70 0.00 0.00 55.95 53.96 1wwu s SER 13 Cb -0.18 -2.25 0.11 0.00 -1.71 0.00 0.00 66.02 62.00 1wwu s SER 13 CO -0.10 -0.72 0.96 0.00 1.20 0.00 0.00 173.24 174.58 1wwu s GLN 14 N 0.89 0.62 -0.02 5.44 -2.07 -1.26 -5.07 119.66 118.18 1wwu s GLN 14 Ca 0.18 0.47 -0.25 0.00 -1.82 0.00 0.00 55.36 53.94 1wwu s GLN 14 Cb -0.12 0.30 -0.20 0.00 -1.09 0.00 0.00 33.01 31.90 1wwu s GLN 14 CO -0.07 -0.13 1.23 -1.00 -1.32 0.00 0.00 175.29 174.01 1wwu h PRO 15 N 3.68 -0.05 -6.11 9.60 0.13 -2.07 -3.45 132.00 133.73 1wwu h PRO 15 Ca -0.25 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.24 1wwu h PRO 15 Cb 1.17 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 32.22 1wwu h PRO 15 CO 0.19 0.42 -0.58 0.00 -0.23 0.00 0.00 178.00 177.80 1wwu s ALA 16 N -4.25 3.63 0.08 -0.56 0.00 -1.26 -5.04 121.76 114.36 1wwu s ALA 16 Ca -0.16 -0.96 -0.33 0.00 0.00 0.00 0.00 51.96 50.51 1wwu s ALA 16 Cb 0.02 -1.52 -0.16 0.00 0.00 0.00 0.00 23.12 21.45 1wwu s ALA 16 CO 0.65 0.75 1.60 0.77 0.00 0.00 0.00 175.76 179.53 1wwu h SER 17 N 3.43 -1.01 -2.37 0.00 0.02 -1.98 -3.45 113.55 108.18 1wwu h SER 17 Ca -0.47 0.07 0.11 0.00 -0.84 0.00 0.00 61.79 60.66 1wwu h SER 17 Cb 1.17 0.31 -0.26 0.00 0.14 0.00 0.00 62.40 63.76 1wwu h SER 17 CO 0.67 -0.58 0.32 -1.58 -1.14 0.00 0.00 176.83 174.51 1wwu s GLN 18 N -5.99 0.40 -0.03 3.45 2.00 -1.26 -4.96 119.66 113.27 1wwu s GLN 18 Ca -0.18 0.74 -0.30 0.00 -2.00 0.00 0.00 55.36 53.62 1wwu s GLN 18 Cb 0.04 0.15 -0.05 0.00 0.80 0.00 0.00 33.01 33.95 1wwu s GLN 18 CO 0.62 -0.09 1.47 -1.25 -0.50 0.00 0.00 175.29 175.54 1wwu s PRO 19 N 1.55 4.24 -0.08 1.67 0.04 -1.26 -4.95 135.00 136.21 1wwu s PRO 19 Ca -0.08 2.02 0.01 0.00 0.04 0.00 0.00 61.00 62.99 1wwu s PRO 19 Cb -0.04 -3.71 0.02 0.00 0.04 0.00 0.00 34.50 30.81 1wwu s PRO 19 CO -0.16 -0.68 -0.10 -1.17 0.04 0.00 0.00 177.00 174.94 1wwu s LEU 20 N 2.99 1.46 0.00 -3.56 1.98 -1.26 -4.88 118.68 115.41 1wwu s LEU 20 Ca 0.66 -0.27 -0.04 0.00 -2.89 0.00 0.00 54.13 51.58 1wwu s LEU 20 Cb -0.31 -0.77 0.02 0.00 0.66 0.00 0.00 46.19 45.78 1wwu s LEU 20 CO 0.26 -0.02 0.48 0.35 -1.89 0.00 0.00 176.35 175.53 1wwu n THR 21 N 4.18 0.00 0.10 3.68 -2.24 -1.26 -5.03 114.28 113.72 1wwu n THR 21 Ca -0.20 -1.33 -0.05 0.00 -2.27 0.00 0.00 64.05 60.20 1wwu n THR 21 Cb 0.51 0.91 0.09 0.00 -2.10 0.00 0.00 70.33 69.74 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 1.86 0.15 0.00 4.78 -1.99 -1.99 -2.84 116.97 116.93 1wwu h TYR 22 Ca -0.25 -0.07 0.00 0.00 2.00 0.00 0.00 58.73 60.41 1wwu h TYR 22 Cb 1.02 -0.02 0.00 0.00 2.00 0.00 0.00 36.73 39.73 1wwu h TYR 22 CO 0.00 0.78 0.00 -1.91 -0.00 0.00 0.00 178.16 177.03 1wwu n GLU 23 N -3.75 0.32 -1.88 4.88 4.07 -1.26 -4.25 120.64 118.78 1wwu n GLU 23 Ca -0.02 0.09 -0.29 0.00 -0.06 0.00 0.00 57.16 56.88 1wwu n GLU 23 Cb 0.69 -1.50 0.09 0.00 -0.06 0.00 0.00 31.44 30.65 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.54 -0.06 0.00 0.00 177.13 175.53 1wwu s SER 24 N -2.35 4.58 0.00 4.31 1.04 -1.07 -4.97 113.70 115.24 1wwu s SER 24 Ca 0.18 0.84 0.00 0.00 0.48 0.00 0.00 55.95 57.45 1wwu s SER 24 Cb 0.10 -1.37 0.00 0.00 0.10 0.00 0.00 66.02 64.86 1wwu s SER 24 CO 0.21 -1.87 0.00 0.61 0.98 0.00 0.00 173.24 173.17 1wwu n GLY 25 N -3.23 6.12 0.25 7.32 0.00 -1.26 -2.24 105.19 112.15 1wwu n GLY 25 Ca 0.08 -1.83 0.14 0.00 0.00 0.00 0.00 46.02 44.40 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 0.04 1.61 0.13 -1.84 -0.77 132.00 131.17 1wwu h PRO 26 Ca 0.00 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.90 1wwu h PRO 26 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 1wwu h PRO 26 CO 0.00 0.12 -1.07 0.22 -0.23 0.00 0.00 178.00 177.03 1wwu h ASP 27 N 0.00 0.13 0.00 1.44 3.58 -1.89 -3.22 116.42 116.46 1wwu h ASP 27 Ca -0.00 -0.14 -0.09 0.00 0.42 0.00 0.00 57.03 57.23 1wwu h ASP 27 Cb 0.57 -0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.57 1wwu h ASP 27 CO 0.02 1.11 -0.55 -0.33 -2.88 0.00 0.00 179.24 176.61 1wwu h GLU 28 N 0.02 0.00 -1.11 0.28 5.08 -1.87 -3.28 114.58 113.70 1wwu h GLU 28 Ca -0.05 0.00 0.32 0.00 -1.00 0.00 0.00 59.36 58.63 1wwu h GLU 28 Cb 1.83 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 30.96 1wwu h GLU 28 CO 0.15 0.69 0.70 0.28 -1.00 0.00 0.00 179.01 179.83 1wwu h VAL 29 N -1.00 0.37 -0.21 3.13 2.07 -1.31 0.84 116.25 120.14 1wwu h VAL 29 Ca -0.13 -0.11 -0.12 0.00 0.82 0.00 0.00 66.70 67.17 1wwu h VAL 29 Cb 0.89 0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.68 1wwu h VAL 29 CO -0.08 0.06 -0.38 -0.09 0.02 0.00 0.00 177.57 177.10 1wwu h ARG 30 N 0.31 0.47 -0.09 1.57 2.43 -1.70 -2.97 114.38 114.41 1wwu h ARG 30 Ca 0.69 -0.22 -0.11 0.00 -0.81 0.00 0.00 59.98 59.52 1wwu h ARG 30 Cb 1.81 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.36 1wwu h ARG 30 CO -0.40 0.78 -0.38 0.00 -1.51 0.00 0.00 179.97 178.46 1wwu h ALA 31 N 1.20 0.17 -0.54 2.80 0.00 0.54 -2.96 119.26 120.45 1wwu h ALA 31 Ca 0.04 -0.46 0.10 0.00 0.00 0.00 0.00 54.91 54.59 1wwu h ALA 31 Cb 0.84 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.54 1wwu h ALA 31 CO 0.07 0.26 0.06 2.35 0.00 0.00 0.00 179.25 181.99 1wwu h TRP 32 N -0.04 0.08 0.74 0.00 7.01 -0.95 -1.31 115.95 121.49 1wwu h TRP 32 Ca -0.02 0.04 -0.04 0.00 2.11 0.00 0.00 58.89 60.98 1wwu h TRP 32 Cb 1.02 0.05 0.01 0.00 -2.10 0.00 0.00 29.16 28.14 1wwu h TRP 32 CO 0.12 -0.07 -0.36 -0.07 -2.79 0.00 0.00 178.44 175.27 1wwu h LEU 33 N 0.18 -0.85 -1.00 0.65 3.38 -1.58 -2.71 115.31 113.39 1wwu h LEU 33 Ca 0.28 0.03 0.28 0.00 0.09 0.00 0.00 57.88 58.56 1wwu h LEU 33 Cb 0.41 0.22 -0.14 0.00 0.09 0.00 0.00 40.66 41.25 1wwu h LEU 33 CO -0.41 -0.61 0.57 -0.33 0.09 0.00 0.00 178.44 177.76 1wwu h GLU 34 N -1.00 0.42 -0.84 1.13 5.08 -1.29 0.58 114.58 118.66 1wwu h GLU 34 Ca -0.10 -0.03 0.14 0.00 -1.00 0.00 0.00 59.36 58.37 1wwu h GLU 34 Cb 0.77 -0.10 -0.06 0.00 0.50 0.00 0.00 28.75 29.86 1wwu h GLU 34 CO 0.17 0.28 0.55 0.00 -1.00 0.00 0.00 179.01 179.00 1wwu h ALA 35 N 1.79 1.90 0.00 3.43 0.00 -0.91 0.19 119.26 125.67 1wwu h ALA 35 Ca 0.69 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.57 1wwu h ALA 35 Cb 1.45 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.13 1wwu h ALA 35 CO -0.55 -0.12 -0.19 0.87 0.00 0.00 0.00 179.25 179.26 1wwu h LYS 36 N 0.62 0.00 -3.66 0.00 1.79 0.20 -3.48 116.57 112.04 1wwu h LYS 36 Ca 0.41 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 58.70 1wwu h LYS 36 Cb 0.72 0.00 0.08 0.00 -1.58 0.00 0.00 32.23 31.45 1wwu h LYS 36 CO -0.17 0.19 -0.37 0.00 -1.08 0.00 0.00 179.45 178.02 1wwu n ALA 37 N -2.15 -0.85 -0.02 3.86 0.00 0.68 -5.00 120.51 117.03 1wwu n ALA 37 Ca 0.03 0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1wwu n ALA 37 Cb 0.56 -2.26 0.00 0.00 0.00 0.00 0.00 19.45 17.76 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 -3.58 0.00 3.72 -1.26 -5.02 117.46 108.14 1wwu n PHE 38 Ca -0.07 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.25 1wwu n PHE 38 Cb 0.56 -0.49 -0.04 0.00 -0.94 0.00 0.00 39.48 38.57 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 -2.49 -0.28 0.24 4.37 0.01 -1.26 -5.01 113.70 109.28 1wwu s SER 39 Ca 0.00 0.23 0.23 0.00 1.31 0.00 0.00 55.95 57.72 1wwu s SER 39 Cb 0.00 0.24 0.96 0.00 0.21 0.00 0.00 66.02 67.43 1wwu s SER 39 CO 0.00 -0.31 1.69 -0.81 0.41 0.00 0.00 173.24 174.23 1wwu n PRO 40 N 0.46 0.18 -0.07 12.44 -0.04 -1.26 -1.70 135.00 145.02 1wwu n PRO 40 Ca -0.07 0.42 -0.22 0.00 -0.04 0.00 0.00 63.50 63.59 1wwu n PRO 40 Cb 0.59 -1.85 -0.12 0.00 -0.04 0.00 0.00 33.50 32.07 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 -2.19 0.66 0.16 0.54 0.63 -1.26 -3.66 116.66 111.53 1wwu n ARG 41 Ca 0.02 0.35 0.00 0.00 -0.92 0.00 0.00 57.85 57.31 1wwu n ARG 41 Cb 0.22 -1.67 0.26 0.00 0.45 0.00 0.00 32.46 31.72 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 -0.42 1.35 -0.34 5.15 -0.00 -1.90 0.26 117.51 121.61 1wwu h ILE 42 Ca -0.45 -1.68 -0.16 0.00 -0.00 0.00 0.00 64.86 62.56 1wwu h ILE 42 Cb 1.72 1.90 -0.01 0.00 -0.00 0.00 0.00 36.82 40.44 1wwu h ILE 42 CO -0.10 0.48 -0.43 0.58 -0.00 0.00 0.00 178.15 178.68 1wwu h VAL 43 N 0.01 1.28 0.00 0.16 2.07 -1.51 0.09 116.25 118.35 1wwu h VAL 43 Ca -0.00 -1.61 -0.21 0.00 0.82 0.00 0.00 66.70 65.69 1wwu h VAL 43 Cb 0.87 1.47 -0.03 0.00 -1.52 0.00 0.00 31.29 32.09 1wwu h VAL 43 CO 0.06 0.53 -1.06 -0.33 0.02 0.00 0.00 177.57 176.79 1wwu h GLU 44 N 0.69 0.00 0.01 1.57 5.08 -1.60 0.71 114.58 121.05 1wwu h GLU 44 Ca 0.05 0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 58.21 1wwu h GLU 44 Cb 1.02 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.25 1wwu h GLU 44 CO 0.10 0.87 -0.92 -0.91 -1.00 0.00 0.00 179.01 177.15 1wwu h ASN 45 N 0.00 0.12 -0.00 1.42 2.35 -0.91 -3.29 115.58 115.26 1wwu h ASN 45 Ca -0.05 -0.11 0.00 0.00 -0.55 0.00 0.00 56.30 55.59 1wwu h ASN 45 Cb 1.77 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 40.10 1wwu h ASN 45 CO 0.12 0.97 -0.50 0.18 -1.65 0.00 0.00 177.43 176.55 1wwu n LEU 46 N -3.54 0.89 -0.19 1.61 4.77 0.01 -4.41 117.00 116.14 1wwu n LEU 46 Ca -0.02 -0.59 0.01 0.00 -0.03 0.00 0.00 56.01 55.38 1wwu n LEU 46 Cb 0.85 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.98 1wwu n LEU 46 CO 0.47 0.20 0.52 0.61 -1.33 0.00 0.00 177.39 177.86 1wwu n GLY 47 N 1.22 -0.47 0.00 -0.72 0.00 0.25 -3.17 105.19 102.30 1wwu n GLY 47 Ca 0.04 -0.10 0.07 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 -0.22 0.00 -3.36 -0.61 -6.64 -1.26 -4.28 119.36 102.99 1wwu n ILE 48 Ca 0.03 -0.29 -0.33 0.00 -1.77 0.00 0.00 62.75 60.39 1wwu n ILE 48 Cb 0.09 0.41 -0.06 0.00 -1.44 0.00 0.00 39.64 38.64 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 -3.64 4.22 0.00 7.28 1.43 -1.19 -4.69 118.68 122.08 1wwu s LEU 49 Ca -0.02 1.02 -0.11 0.00 -1.03 0.00 0.00 54.13 53.99 1wwu s LEU 49 Cb 0.10 -3.58 0.15 0.00 0.03 0.00 0.00 46.19 42.89 1wwu s LEU 49 CO 0.62 -0.03 0.69 0.35 0.23 0.00 0.00 176.35 178.21 1wwu n THR 50 N 0.18 0.00 0.01 5.49 -2.24 -1.26 -3.98 114.28 112.48 1wwu n THR 50 Ca -0.01 -0.41 -0.15 0.00 -2.27 0.00 0.00 64.05 61.21 1wwu n THR 50 Cb 0.52 -1.40 -0.09 0.00 -2.10 0.00 0.00 70.33 67.26 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 -1.42 -1.03 0.51 3.38 0.00 -1.61 -1.52 103.07 101.38 1wwu h GLY 51 Ca -0.24 0.65 -0.00 0.00 0.00 0.00 0.00 47.33 47.73 1wwu h GLY 51 CO 0.16 -0.21 -0.02 -0.56 0.00 0.00 0.00 176.54 175.91 1wwu h PRO 52 N -0.60 -0.05 -1.15 4.80 0.13 -1.83 -3.04 132.00 130.27 1wwu h PRO 52 Ca 0.03 0.00 0.38 0.00 -0.87 0.00 0.00 66.00 65.54 1wwu h PRO 52 Cb 0.69 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 31.69 1wwu h PRO 52 CO -0.41 0.42 0.70 1.96 -0.23 0.00 0.00 178.00 180.44 1wwu h GLN 53 N -0.54 0.18 0.20 0.86 4.20 -1.89 0.12 115.11 118.25 1wwu h GLN 53 Ca -0.01 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.68 1wwu h GLN 53 Cb 0.49 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.23 1wwu h GLN 53 CO 0.01 0.12 -0.09 1.25 -0.67 0.00 0.00 178.83 179.45 1wwu h LEU 54 N 0.19 -0.22 -1.89 1.46 5.85 -1.26 -3.16 115.31 116.28 1wwu h LEU 54 Ca 0.77 -0.31 0.21 0.00 0.84 0.00 0.00 57.88 59.39 1wwu h LEU 54 Cb 2.12 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 43.17 1wwu h LEU 54 CO -0.50 0.27 0.54 -0.26 -0.34 0.00 0.00 178.44 178.15 1wwu h PHE 55 N -0.80 0.12 -0.07 1.25 0.04 -0.74 0.30 116.94 117.04 1wwu h PHE 55 Ca -0.03 0.00 0.02 0.00 2.80 0.00 0.00 57.97 60.77 1wwu h PHE 55 Cb 0.52 -0.04 -0.00 0.00 2.20 0.00 0.00 35.95 38.63 1wwu h PHE 55 CO 0.07 0.04 0.11 1.03 -0.60 0.00 0.00 178.31 178.95 1wwu h SER 56 N 0.09 0.00 -3.53 2.17 0.87 -0.98 -3.39 113.55 108.79 1wwu h SER 56 Ca 0.37 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 60.37 1wwu h SER 56 Cb 1.35 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 63.24 1wwu h SER 56 CO -0.04 0.00 0.93 -0.76 -0.53 0.00 0.00 176.83 176.43 1wwu s LEU 57 N -7.26 3.71 0.70 2.23 1.43 0.11 -5.02 118.68 114.57 1wwu s LEU 57 Ca -0.05 0.70 -0.08 0.00 -1.03 0.00 0.00 54.13 53.67 1wwu s LEU 57 Cb 0.14 -3.55 0.05 0.00 0.03 0.00 0.00 46.19 42.87 1wwu s LEU 57 CO 0.51 -1.19 1.03 0.54 0.23 0.00 0.00 176.35 177.46 1wwu s ASN 58 N 2.52 4.97 0.10 2.29 2.20 -1.26 -4.62 114.94 121.13 1wwu s ASN 58 Ca 0.50 0.62 -0.19 0.00 -0.94 0.00 0.00 52.86 52.84 1wwu s ASN 58 Cb -0.10 -1.32 -0.04 0.00 -2.00 0.00 0.00 41.25 37.79 1wwu s ASN 58 CO 0.28 -1.52 1.34 1.17 -2.94 0.00 0.00 177.10 175.42 1wwu n LYS 59 N -2.93 -0.28 -0.30 3.55 4.81 -1.26 0.25 118.16 122.01 1wwu n LYS 59 Ca 0.07 1.32 0.11 0.00 -0.87 0.00 0.00 58.31 58.94 1wwu n LYS 59 Cb 0.60 -1.95 0.28 0.00 0.02 0.00 0.00 35.03 33.98 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 0.37 0.64 1.64 4.11 -1.95 -0.43 114.58 118.96 1wwu h GLU 60 Ca 0.10 -0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.48 1wwu h GLU 60 Cb 0.26 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 29.43 1wwu h GLU 60 CO -0.59 0.25 -0.31 0.93 0.07 0.00 0.00 179.01 179.36 1wwu h GLU 61 N 0.39 -0.82 -0.76 1.06 4.39 -0.54 -1.75 114.58 116.55 1wwu h GLU 61 Ca 0.53 0.06 0.15 0.00 0.34 0.00 0.00 59.36 60.44 1wwu h GLU 61 Cb 0.98 0.19 -0.14 0.00 -0.10 0.00 0.00 28.75 29.67 1wwu h GLU 61 CO -0.52 -0.55 -0.17 -0.07 -1.16 0.00 0.00 179.01 176.54 1wwu h LEU 62 N -0.95 -0.67 -2.08 1.33 3.38 0.09 0.96 115.31 117.37 1wwu h LEU 62 Ca -0.09 0.22 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 1wwu h LEU 62 Cb 0.65 0.46 -0.00 0.00 0.09 0.00 0.00 40.66 41.86 1wwu h LEU 62 CO 0.14 -0.24 -0.00 0.11 0.09 0.00 0.00 178.44 178.54 1wwu h LYS 63 N 0.01 0.00 -0.32 1.13 1.57 -1.07 0.34 116.57 118.23 1wwu h LYS 63 Ca 0.37 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 59.20 1wwu h LYS 63 Cb 0.57 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.84 1wwu h LYS 63 CO -0.77 0.00 0.05 -0.22 -0.57 0.00 0.00 179.45 177.94 1wwu h LYS 64 N 0.00 0.15 0.00 3.15 3.64 0.19 0.13 116.57 123.83 1wwu h LYS 64 Ca -0.00 -0.01 -0.14 0.00 -1.27 0.00 0.00 60.65 59.23 1wwu h LYS 64 Cb 0.00 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 1wwu h LYS 64 CO 0.00 0.10 -1.03 0.28 -2.27 0.00 0.00 179.45 176.52 1wwu n VAL 65 N -5.11 1.48 0.22 2.00 0.31 -0.92 -4.54 118.33 111.77 1wwu n VAL 65 Ca 0.00 0.06 -0.16 0.00 -0.01 0.00 0.00 64.34 64.23 1wwu n VAL 65 Cb 0.15 -2.20 -0.08 0.00 -0.91 0.00 0.00 33.84 30.80 1wwu n VAL 65 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1wwu n GLY 67 N -1.48 0.86 0.09 0.00 0.00 0.46 -4.36 105.19 100.77 1wwu n GLY 67 Ca -0.10 -0.64 -0.18 0.00 0.00 0.00 0.00 46.02 45.10 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 0.13 -0.37 1.61 5.08 -1.92 -3.35 114.58 115.77 1wwu h GLU 68 Ca 0.00 -0.22 -0.08 0.00 -1.00 0.00 0.00 59.36 58.05 1wwu h GLU 68 Cb 0.00 0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.32 1wwu h GLU 68 CO 0.00 1.11 -0.12 0.93 -1.00 0.00 0.00 179.01 179.93 1wwu h GLU 69 N -0.71 0.64 -1.28 2.33 3.07 -1.96 -3.00 114.58 113.69 1wwu h GLU 69 Ca -0.11 -0.20 0.44 0.00 -0.50 0.00 0.00 59.36 58.98 1wwu h GLU 69 Cb 1.33 -0.06 -0.14 0.00 -0.84 0.00 0.00 28.75 29.04 1wwu h GLU 69 CO 0.04 0.75 0.80 0.78 -1.40 0.00 0.00 179.01 179.98 1wwu h GLY 70 N 0.96 1.50 0.99 -3.84 0.00 -1.81 0.89 103.07 101.77 1wwu h GLY 70 Ca 0.10 -0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.28 1wwu h GLY 70 CO 0.03 -0.48 0.26 -2.08 0.00 0.00 0.00 176.54 174.27 1wwu h VAL 71 N 0.07 1.22 0.00 4.60 2.07 -1.71 -2.06 116.25 120.44 1wwu h VAL 71 Ca 0.84 -0.66 -0.11 0.00 0.82 0.00 0.00 66.70 67.58 1wwu h VAL 71 Cb 2.55 0.56 0.01 0.00 -1.52 0.00 0.00 31.29 32.89 1wwu h VAL 71 CO -0.49 0.26 -0.42 -0.09 0.02 0.00 0.00 177.57 176.85 1wwu h ARG 72 N 0.81 0.28 -0.80 1.57 2.43 0.50 -3.11 114.38 116.06 1wwu h ARG 72 Ca 0.20 -0.31 0.16 0.00 -0.81 0.00 0.00 59.98 59.22 1wwu h ARG 72 Cb 0.17 0.09 -0.10 0.00 -0.42 0.00 0.00 29.97 29.70 1wwu h ARG 72 CO -0.02 1.02 0.33 0.28 -1.51 0.00 0.00 179.97 180.06 1wwu h VAL 73 N -0.33 0.61 -0.29 0.20 2.07 -0.78 0.16 116.25 117.89 1wwu h VAL 73 Ca -0.05 -0.15 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 1wwu h VAL 73 Cb 1.17 0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 31.05 1wwu h VAL 73 CO 0.08 0.08 -0.12 0.22 0.02 0.00 0.00 177.57 177.86 1wwu h TYR 74 N 0.44 0.53 -0.38 1.57 3.20 -1.44 0.00 116.97 120.88 1wwu h TYR 74 Ca 0.45 -0.08 -0.08 0.00 3.14 0.00 0.00 58.73 62.16 1wwu h TYR 74 Cb 0.73 -0.14 -0.02 0.00 1.54 0.00 0.00 36.73 38.84 1wwu h TYR 74 CO -0.16 0.60 -0.09 0.77 -1.64 0.00 0.00 178.16 177.64 1wwu h SER 75 N 0.46 0.64 0.00 -2.11 0.02 -0.65 -2.79 113.55 109.12 1wwu h SER 75 Ca 0.09 -0.17 -0.00 0.00 -0.84 0.00 0.00 61.79 60.86 1wwu h SER 75 Cb 0.48 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.85 1wwu h SER 75 CO 0.03 0.77 -0.00 1.56 -1.14 0.00 0.00 176.83 178.05 1wwu h GLN 76 N 0.61 -0.00 -0.30 3.45 1.08 -0.93 -3.34 115.11 115.67 1wwu h GLN 76 Ca 0.11 0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.34 1wwu h GLN 76 Cb 0.52 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 27.90 1wwu h GLN 76 CO 0.03 0.89 -0.33 -0.07 -0.95 0.00 0.00 178.83 178.40 1wwu h LEU 77 N -0.96 -1.11 -0.77 1.46 3.38 -1.02 -1.57 115.31 114.72 1wwu h LEU 77 Ca -0.00 0.15 0.10 0.00 0.09 0.00 0.00 57.88 58.22 1wwu h LEU 77 Cb 0.90 0.46 -0.11 0.00 0.09 0.00 0.00 40.66 41.99 1wwu h LEU 77 CO 0.00 -0.21 -0.35 1.07 0.09 0.00 0.00 178.44 179.04 1wwu n THR 78 N -4.25 -0.44 -0.34 0.22 5.66 -1.05 0.89 114.28 114.96 1wwu n THR 78 Ca -0.01 1.83 0.05 0.00 -3.05 0.00 0.00 64.05 62.86 1wwu n THR 78 Cb 0.19 -2.37 0.12 0.00 -1.55 0.00 0.00 70.33 66.72 1wwu n THR 78 CO 0.00 0.00 0.00 0.24 -3.05 0.00 0.00 175.07 172.26 1wwu h MET 79 N 0.00 -0.00 -0.12 1.09 2.86 -1.41 0.18 114.93 117.53 1wwu h MET 79 Ca 0.22 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.81 1wwu h MET 79 Cb 0.42 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.08 1wwu h MET 79 CO -0.75 -0.00 -0.12 0.37 1.06 0.00 0.00 176.91 177.46 1wwu h GLN 80 N -0.00 0.30 -0.32 1.72 5.75 0.58 -2.74 115.11 120.39 1wwu h GLN 80 Ca 0.44 -0.16 0.07 0.00 -0.15 0.00 0.00 58.65 58.85 1wwu h GLN 80 Cb 0.68 0.01 -0.08 0.00 1.07 0.00 0.00 27.48 29.15 1wwu h GLN 80 CO -0.96 0.70 -0.35 0.87 -2.65 0.00 0.00 178.83 176.44 1wwu h LYS 81 N -0.10 -0.30 -0.97 1.69 1.57 0.11 0.18 116.57 118.74 1wwu h LYS 81 Ca 0.02 0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.87 1wwu h LYS 81 Cb 0.65 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.97 1wwu h LYS 81 CO 0.03 -0.20 0.63 0.00 -0.57 0.00 0.00 179.45 179.34 1wwu h ALA 82 N 0.58 1.33 -0.37 3.86 0.00 -0.84 0.19 119.26 124.02 1wwu h ALA 82 Ca 0.14 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1wwu h ALA 82 Cb 0.55 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1wwu h ALA 82 CO -0.49 0.45 0.18 0.35 0.00 0.00 0.00 179.25 179.74 1wwu h PHE 83 N 1.17 0.53 -0.37 0.00 3.57 -0.77 -2.98 116.94 118.09 1wwu h PHE 83 Ca 0.41 -0.02 -0.12 0.00 3.53 0.00 0.00 57.97 61.77 1wwu h PHE 83 Cb 0.11 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.68 1wwu h PHE 83 CO -0.01 0.44 -0.24 -0.07 -2.23 0.00 0.00 178.31 176.20 1wwu h LEU 84 N 0.46 0.85 -0.93 0.59 3.38 -0.15 -2.74 115.31 116.77 1wwu h LEU 84 Ca 0.13 -0.43 0.23 0.00 0.09 0.00 0.00 57.88 57.90 1wwu h LEU 84 Cb 0.10 -0.24 -0.17 0.00 0.09 0.00 0.00 40.66 40.45 1wwu h LEU 84 CO -0.02 1.10 -0.01 -0.33 0.09 0.00 0.00 178.44 179.27 1wwu h GLU 85 N 0.61 0.04 0.00 1.13 5.08 -0.48 1.44 114.58 122.40 1wwu h GLU 85 Ca 0.07 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1wwu h GLU 85 Cb 0.81 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.05 1wwu h GLU 85 CO 0.07 0.03 -0.06 1.57 -1.00 0.00 0.00 179.01 179.61 1wwu h LYS 86 N 0.04 0.00 -6.98 2.33 2.10 -1.51 -3.46 116.57 109.08 1wwu h LYS 86 Ca 0.53 0.00 -0.54 0.00 -2.00 0.00 0.00 60.65 58.64 1wwu h LYS 86 Cb 1.03 0.00 0.11 0.00 -0.90 0.00 0.00 32.23 32.47 1wwu h LYS 86 CO -0.86 0.00 0.71 -1.14 -2.00 0.00 0.00 179.45 176.16 1wwu s GLN 87 N -3.22 3.77 0.26 0.07 2.00 0.49 -4.84 119.66 118.20 1wwu s GLN 87 Ca 0.07 2.42 0.05 0.00 -2.00 0.00 0.00 55.36 55.90 1wwu s GLN 87 Cb 0.06 -2.71 0.72 0.00 0.80 0.00 0.00 33.01 31.87 1wwu s GLN 87 CO 0.67 -0.75 1.26 0.94 -0.50 0.00 0.00 175.29 176.91 1wwu n GLN 88 N -0.07 -0.06 -1.39 1.67 0.00 -1.26 -4.51 117.38 111.76 1wwu n GLN 88 Ca 0.04 1.18 -0.54 0.00 -0.00 0.00 0.00 57.00 57.68 1wwu n GLN 88 Cb 0.41 -1.92 -0.07 0.00 0.00 0.00 0.00 30.24 28.66 1wwu n GLN 88 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 1wwu n SER 89 N -5.06 -0.15 0.00 1.69 7.64 -1.26 -4.57 113.62 111.91 1wwu n SER 89 Ca 0.21 1.08 0.00 0.00 1.01 0.00 0.00 58.87 61.18 1wwu n SER 89 Cb 0.71 -0.87 0.00 0.00 -1.01 0.00 0.00 64.21 63.04 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 1.46 -2.98 2.91 0.23 0.00 -1.26 -4.90 105.19 100.65 1wwu n GLY 90 Ca 0.19 -1.76 -0.13 0.00 0.00 0.00 0.00 46.02 44.32 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 -1.52 -0.06 -0.45 1.61 0.15 -1.26 -5.12 113.70 107.05 1wwu s SER 91 Ca 0.00 0.16 -0.22 0.00 0.70 0.00 0.00 55.95 56.58 1wwu s SER 91 Cb 0.00 0.12 0.03 0.00 -1.71 0.00 0.00 66.02 64.46 1wwu s SER 91 CO 0.00 -0.07 0.75 -1.61 1.20 0.00 0.00 173.24 173.52 1wwu s GLU 92 N 0.44 3.36 -0.11 5.44 2.02 -1.26 -4.90 118.70 123.69 1wwu s GLU 92 Ca -0.03 -0.20 -0.12 0.00 0.02 0.00 0.00 54.97 54.63 1wwu s GLU 92 Cb -0.05 -3.95 -0.04 0.00 0.10 0.00 0.00 34.13 30.19 1wwu s GLU 92 CO -0.02 -1.11 -0.24 -0.11 0.02 0.00 0.00 175.26 173.80 1wwu n LEU 93 N 6.62 1.44 0.04 1.80 0.00 -1.26 -4.74 117.00 120.90 1wwu n LEU 93 Ca 0.01 0.24 -0.11 0.00 0.00 0.00 0.00 56.01 56.15 1wwu n LEU 93 Cb 0.48 -0.64 -0.07 0.00 0.00 0.00 0.00 43.42 43.19 1wwu n LEU 93 CO 0.58 -0.37 0.51 -1.28 0.00 0.00 0.00 177.39 176.83 1wwu h SER 94 N -0.69 -1.18 0.00 1.96 0.87 -2.08 -3.40 113.55 109.02 1wwu h SER 94 Ca 0.00 0.13 0.00 0.00 -1.23 0.00 0.00 61.79 60.69 1wwu h SER 94 Cb 0.69 0.45 0.00 0.00 -0.44 0.00 0.00 62.40 63.10 1wwu h SER 94 CO 0.00 -0.37 0.00 0.61 -0.53 0.00 0.00 176.83 176.54 1wwu n GLY 95 N -1.33 0.41 3.75 5.77 0.00 -1.26 -4.31 105.19 108.23 1wwu n GLY 95 Ca -0.05 0.38 -0.41 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 4.42 -0.55 1.61 0.04 -1.26 -5.01 135.00 134.25 1wwu s PRO 96 Ca 0.00 2.05 0.04 0.00 0.04 0.00 0.00 61.00 63.13 1wwu s PRO 96 Cb 0.00 -3.16 0.15 0.00 0.04 0.00 0.00 34.50 31.53 1wwu s PRO 96 CO 0.00 -0.16 0.36 -1.54 0.04 0.00 0.00 177.00 175.70 1wwu s SER 97 N -0.06 3.76 0.20 6.66 1.04 -1.26 -4.98 113.70 119.05 1wwu s SER 97 Ca 0.53 -3.25 -0.08 0.00 0.48 0.00 0.00 55.95 53.62 1wwu s SER 97 Cb -0.36 -1.23 0.30 0.00 0.10 0.00 0.00 66.02 64.83 1wwu s SER 97 CO 0.42 -0.17 1.20 -0.24 0.98 0.00 0.00 173.24 175.43 1wwu n SER 98 N 2.72 -0.35 0.00 7.02 2.88 -1.26 -5.29 113.62 119.34 1wwu n SER 98 Ca 0.17 1.33 0.00 0.00 -1.33 0.00 0.00 58.87 59.04 1wwu n SER 98 Cb 0.37 -0.37 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1wwu n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42