#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 0.59 0.27 1.61 0.01 -1.26 -5.18 113.70 109.74 1wwu s SER 2 Ca 0.00 -1.46 -0.14 0.00 1.31 0.00 0.00 55.95 55.67 1wwu s SER 2 Cb 0.00 0.39 0.00 0.00 0.21 0.00 0.00 66.02 66.62 1wwu s SER 2 CO 0.00 -0.87 0.54 -0.44 0.41 0.00 0.00 173.24 172.88 1wwu s SER 3 N -3.22 -0.04 0.32 2.44 0.01 -1.26 -5.19 113.70 106.77 1wwu s SER 3 Ca 0.39 -0.93 0.04 0.00 1.31 0.00 0.00 55.95 56.76 1wwu s SER 3 Cb 0.06 0.63 -0.03 0.00 0.21 0.00 0.00 66.02 66.89 1wwu s SER 3 CO 0.15 -1.22 0.19 -0.83 0.41 0.00 0.00 173.24 171.94 1wwu s GLY 4 N -3.02 2.21 -0.20 3.44 0.00 -1.26 -5.15 107.32 103.34 1wwu s GLY 4 Ca 0.21 -1.77 -0.01 0.00 0.00 0.00 0.00 44.72 43.14 1wwu s GLY 4 CO 0.10 -1.58 -0.12 -0.45 0.00 0.00 0.00 173.10 171.05 1wwu s SER 5 N -3.40 3.73 0.19 1.64 0.15 -1.26 -5.10 113.70 109.65 1wwu s SER 5 Ca 0.36 -0.57 -0.01 0.00 0.70 0.00 0.00 55.95 56.43 1wwu s SER 5 Cb 0.04 -1.60 -0.04 0.00 -1.71 0.00 0.00 66.02 62.70 1wwu s SER 5 CO 0.20 -0.02 0.12 -0.94 1.20 0.00 0.00 173.24 173.80 1wwu s SER 6 N 1.37 0.17 0.00 5.45 1.04 -1.26 -5.17 113.70 115.30 1wwu s SER 6 Ca 0.05 -1.36 0.00 0.00 0.48 0.00 0.00 55.95 55.12 1wwu s SER 6 Cb -0.14 0.37 0.00 0.00 0.10 0.00 0.00 66.02 66.35 1wwu s SER 6 CO -0.08 -0.83 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1wwu n GLY 7 N -0.25 3.01 3.02 7.32 0.00 -1.26 -5.17 105.19 111.86 1wwu n GLY 7 Ca 0.01 -0.41 -0.13 0.00 0.00 0.00 0.00 46.02 45.49 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 -1.79 -0.17 0.19 1.61 -0.71 -1.26 -5.15 117.98 110.71 1wwu s PHE 8 Ca 0.00 0.43 -0.30 0.00 -1.04 0.00 0.00 56.93 56.02 1wwu s PHE 8 Cb 0.00 0.04 -0.08 0.00 -1.21 0.00 0.00 43.02 41.77 1wwu s PHE 8 CO 0.00 -0.10 0.94 1.03 -1.34 0.00 0.00 175.22 175.75 1wwu s ARG 9 N 0.25 4.79 -0.02 1.99 3.00 -1.26 -5.06 118.95 122.64 1wwu s ARG 9 Ca -0.01 1.46 -0.02 0.00 0.00 0.00 0.00 55.73 57.16 1wwu s ARG 9 Cb -0.03 -3.31 -0.04 0.00 0.00 0.00 0.00 34.95 31.57 1wwu s ARG 9 CO -0.01 0.42 0.10 0.14 0.00 0.00 0.00 175.30 175.95 1wwu s VAL 10 N -0.76 4.90 0.24 3.52 -7.23 -1.26 -5.06 120.40 114.74 1wwu s VAL 10 Ca 0.43 -0.29 -0.31 0.00 -1.81 0.00 0.00 61.98 59.99 1wwu s VAL 10 Cb -0.25 -3.22 -0.12 0.00 0.56 0.00 0.00 36.38 33.35 1wwu s VAL 10 CO 0.31 0.39 1.65 -1.84 -0.31 0.00 0.00 175.10 175.30 1wwu n GLU 11 N 1.29 2.69 -0.70 4.82 0.28 -1.26 -4.90 120.64 122.87 1wwu n GLU 11 Ca -0.14 0.97 0.04 0.00 -0.16 0.00 0.00 57.16 57.87 1wwu n GLU 11 Cb 0.53 -2.78 0.07 0.00 1.43 0.00 0.00 31.44 30.69 1wwu n GLU 11 CO 0.00 0.00 0.00 2.89 -0.16 0.00 0.00 177.13 179.86 1wwu n ARG 12 N 3.10 0.54 0.06 3.44 1.85 -1.26 -4.85 116.66 119.54 1wwu n ARG 12 Ca 0.13 -2.00 -0.12 0.00 -1.00 0.00 0.00 57.85 54.85 1wwu n ARG 12 Cb 0.35 -0.77 -0.09 0.00 -1.05 0.00 0.00 32.46 30.91 1wwu n ARG 12 CO 0.00 0.00 0.00 0.77 -0.01 0.00 0.00 177.63 178.39 1wwu h SER 13 N 0.44 -0.17 -4.14 2.89 0.02 -1.91 -3.45 113.55 107.23 1wwu h SER 13 Ca -0.06 -0.34 -0.50 0.00 -0.84 0.00 0.00 61.79 60.05 1wwu h SER 13 Cb 1.38 0.04 0.07 0.00 0.14 0.00 0.00 62.40 64.04 1wwu h SER 13 CO 0.03 0.29 0.39 0.00 -1.14 0.00 0.00 176.83 176.40 1wwu s GLN 14 N -4.17 3.28 0.00 3.45 -2.07 -1.26 -4.91 119.66 113.97 1wwu s GLN 14 Ca -0.14 1.40 0.15 0.00 -1.82 0.00 0.00 55.36 54.94 1wwu s GLN 14 Cb 0.02 -2.01 0.77 0.00 -1.09 0.00 0.00 33.01 30.69 1wwu s GLN 14 CO 0.57 -0.87 1.40 -0.35 -1.32 0.00 0.00 175.29 174.73 1wwu n PRO 15 N -1.74 0.24 -3.78 9.60 -0.04 -1.26 -4.75 135.00 133.27 1wwu n PRO 15 Ca 0.10 0.13 -0.24 0.00 -0.04 0.00 0.00 63.50 63.45 1wwu n PRO 15 Cb 0.52 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.46 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 -2.52 4.24 0.07 0.55 0.00 -1.26 -5.08 121.76 117.76 1wwu s ALA 16 Ca 0.15 -1.59 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1wwu s ALA 16 Cb 0.10 -0.81 0.00 0.00 0.00 0.00 0.00 23.12 22.41 1wwu s ALA 16 CO 0.22 -0.37 0.00 0.43 0.00 0.00 0.00 175.76 176.04 1wwu n SER 17 N -1.66 0.54 -3.64 0.00 7.64 -1.26 -4.92 113.62 110.32 1wwu n SER 17 Ca 0.01 0.11 -0.07 0.00 1.01 0.00 0.00 58.87 59.93 1wwu n SER 17 Cb 0.63 -0.13 -0.07 0.00 -1.01 0.00 0.00 64.21 63.63 1wwu n SER 17 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 1wwu s GLN 18 N -2.00 0.51 0.38 1.43 2.00 -1.26 -4.96 119.66 115.77 1wwu s GLN 18 Ca 0.00 0.71 -0.26 0.00 -2.00 0.00 0.00 55.36 53.81 1wwu s GLN 18 Cb 0.00 0.20 -0.09 0.00 0.80 0.00 0.00 33.01 33.92 1wwu s GLN 18 CO 0.00 -0.08 1.20 -1.25 -0.50 0.00 0.00 175.29 174.66 1wwu s PRO 19 N 0.72 4.15 -0.19 1.67 0.04 -1.26 -4.93 135.00 135.19 1wwu s PRO 19 Ca -0.02 1.93 -0.07 0.00 0.04 0.00 0.00 61.00 62.88 1wwu s PRO 19 Cb -0.05 -2.80 0.08 0.00 0.04 0.00 0.00 34.50 31.78 1wwu s PRO 19 CO -0.10 -0.27 0.40 -1.17 0.04 0.00 0.00 177.00 175.91 1wwu s LEU 20 N -2.28 -0.54 0.00 -3.56 0.20 -1.26 -4.80 118.68 106.44 1wwu s LEU 20 Ca 0.55 0.93 0.05 0.00 0.69 0.00 0.00 54.13 56.35 1wwu s LEU 20 Cb -0.33 1.27 -0.02 0.00 -0.43 0.00 0.00 46.19 46.68 1wwu s LEU 20 CO 0.42 -0.23 0.19 0.35 -0.29 0.00 0.00 176.35 176.79 1wwu n THR 21 N 5.26 0.00 0.12 3.68 -2.24 -1.26 -4.96 114.28 114.88 1wwu n THR 21 Ca -0.10 -1.75 -0.02 0.00 -2.27 0.00 0.00 64.05 59.92 1wwu n THR 21 Cb 0.50 0.83 0.09 0.00 -2.10 0.00 0.00 70.33 69.65 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 1.72 0.00 0.00 4.78 0.05 -2.00 -2.94 116.97 118.58 1wwu h TYR 22 Ca -0.18 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.60 1wwu h TYR 22 Cb 0.87 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.61 1wwu h TYR 22 CO 0.00 0.69 0.00 -1.91 -1.05 0.00 0.00 178.16 175.89 1wwu n GLU 23 N -3.55 0.53 -1.81 4.88 0.00 -1.26 -4.05 120.64 115.38 1wwu n GLU 23 Ca -0.00 0.04 -0.30 0.00 0.00 0.00 0.00 57.16 56.89 1wwu n GLU 23 Cb 0.72 -1.50 0.20 0.00 0.00 0.00 0.00 31.44 30.85 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 1wwu s SER 24 N -2.23 2.76 0.00 4.31 1.04 -1.11 -4.98 113.70 113.48 1wwu s SER 24 Ca 0.28 0.30 0.00 0.00 0.48 0.00 0.00 55.95 57.01 1wwu s SER 24 Cb 0.15 -0.36 0.00 0.00 0.10 0.00 0.00 66.02 65.91 1wwu s SER 24 CO 0.28 -2.96 0.00 0.61 0.98 0.00 0.00 173.24 172.15 1wwu n GLY 25 N -3.38 4.86 0.18 7.32 0.00 -1.26 -2.87 105.19 110.03 1wwu n GLY 25 Ca 0.15 -1.54 0.14 0.00 0.00 0.00 0.00 46.02 44.77 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 0.03 1.61 0.13 -1.82 -0.33 132.00 131.62 1wwu h PRO 26 Ca 0.00 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 64.88 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 0.00 -1.31 0.38 -0.23 0.00 0.00 178.00 176.84 1wwu h ASP 27 N 0.00 0.09 0.01 1.44 2.03 -1.90 -3.27 116.42 114.82 1wwu h ASP 27 Ca 0.00 -0.13 -0.24 0.00 -0.73 0.00 0.00 57.03 55.94 1wwu h ASP 27 Cb 0.40 -0.03 -0.03 0.00 -0.83 0.00 0.00 39.33 38.84 1wwu h ASP 27 CO 0.00 1.10 -1.30 -0.33 -1.03 0.00 0.00 179.24 177.68 1wwu h GLU 28 N 0.02 0.02 -0.83 4.15 5.08 -1.86 -3.34 114.58 117.83 1wwu h GLU 28 Ca -0.14 -0.03 0.24 0.00 -1.00 0.00 0.00 59.36 58.43 1wwu h GLU 28 Cb 1.90 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 31.12 1wwu h GLU 28 CO 0.12 1.01 0.66 0.28 -1.00 0.00 0.00 179.01 180.09 1wwu h VAL 29 N -0.93 0.45 -0.07 3.13 2.07 -1.25 0.43 116.25 120.09 1wwu h VAL 29 Ca -0.35 0.00 -0.20 0.00 0.82 0.00 0.00 66.70 66.97 1wwu h VAL 29 Cb 1.35 0.52 -0.00 0.00 -1.52 0.00 0.00 31.29 31.64 1wwu h VAL 29 CO -0.19 0.00 -0.78 -0.09 0.02 0.00 0.00 177.57 176.53 1wwu h ARG 30 N 0.00 0.45 -0.17 1.57 1.12 -1.71 -3.16 114.38 112.48 1wwu h ARG 30 Ca 0.39 -0.39 -0.18 0.00 -1.11 0.00 0.00 59.98 58.69 1wwu h ARG 30 Cb 1.71 0.09 0.01 0.00 -0.01 0.00 0.00 29.97 31.76 1wwu h ARG 30 CO -0.00 1.03 -0.61 0.00 -3.11 0.00 0.00 179.97 177.28 1wwu h ALA 31 N 0.85 0.31 -0.94 2.80 0.00 -0.30 -2.80 119.26 119.17 1wwu h ALA 31 Ca -0.04 -0.54 0.12 0.00 0.00 0.00 0.00 54.91 54.45 1wwu h ALA 31 Cb 1.38 -0.03 -0.08 0.00 0.00 0.00 0.00 17.79 19.05 1wwu h ALA 31 CO 0.14 0.56 0.57 2.35 0.00 0.00 0.00 179.25 182.87 1wwu h TRP 32 N 0.42 1.03 -0.11 0.00 7.01 -1.28 0.83 115.95 123.84 1wwu h TRP 32 Ca -0.03 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 60.97 1wwu h TRP 32 Cb 1.23 -0.32 -0.00 0.00 -2.10 0.00 0.00 29.16 27.97 1wwu h TRP 32 CO 0.09 0.39 -0.09 -0.07 -2.79 0.00 0.00 178.44 175.97 1wwu h LEU 33 N 0.89 0.26 -0.92 0.65 3.38 -1.55 -3.06 115.31 114.97 1wwu h LEU 33 Ca 0.47 -0.46 0.04 0.00 0.09 0.00 0.00 57.88 58.02 1wwu h LEU 33 Cb 0.49 -0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.10 1wwu h LEU 33 CO -0.27 0.67 0.60 -0.33 0.09 0.00 0.00 178.44 179.19 1wwu h GLU 34 N -0.14 1.10 -0.91 1.13 5.08 -1.12 -0.80 114.58 118.93 1wwu h GLU 34 Ca 0.02 -0.07 0.07 0.00 -1.00 0.00 0.00 59.36 58.39 1wwu h GLU 34 Cb 0.59 -0.25 -0.06 0.00 0.50 0.00 0.00 28.75 29.53 1wwu h GLU 34 CO 0.02 0.73 0.59 0.00 -1.00 0.00 0.00 179.01 179.35 1wwu h ALA 35 N 1.39 1.54 0.00 3.43 0.00 -0.83 -0.73 119.26 124.06 1wwu h ALA 35 Ca 0.38 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.20 1wwu h ALA 35 Cb 0.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1wwu h ALA 35 CO -0.14 0.31 -0.34 0.87 0.00 0.00 0.00 179.25 179.95 1wwu h LYS 36 N 1.00 0.00 -4.00 0.00 1.79 -1.22 -3.48 116.57 110.65 1wwu h LYS 36 Ca 0.40 0.00 -0.22 0.00 -2.18 0.00 0.00 60.65 58.65 1wwu h LYS 36 Cb 0.25 0.00 0.09 0.00 -1.58 0.00 0.00 32.23 30.99 1wwu h LYS 36 CO -0.16 0.34 -0.43 0.00 -1.08 0.00 0.00 179.45 178.13 1wwu n ALA 37 N -2.19 -0.98 0.29 3.86 0.00 -0.28 -4.98 120.51 116.24 1wwu n ALA 37 Ca 0.02 0.11 -0.12 0.00 0.00 0.00 0.00 53.44 53.45 1wwu n ALA 37 Cb 0.66 -2.57 -0.06 0.00 0.00 0.00 0.00 19.45 17.49 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 -1.36 -0.71 -1.34 0.00 0.04 -1.83 -3.49 116.94 108.26 1wwu h PHE 38 Ca -0.34 -0.02 0.20 0.00 2.80 0.00 0.00 57.97 60.62 1wwu h PHE 38 Cb 1.21 0.23 -0.23 0.00 2.20 0.00 0.00 35.95 39.36 1wwu h PHE 38 CO 0.28 -0.44 0.80 -1.12 -0.60 0.00 0.00 178.31 177.23 1wwu s SER 39 N -3.78 -0.16 0.56 2.17 0.01 -1.26 -4.99 113.70 106.25 1wwu s SER 39 Ca -0.11 0.12 0.34 0.00 1.31 0.00 0.00 55.95 57.61 1wwu s SER 39 Cb 0.01 0.14 1.43 0.00 0.21 0.00 0.00 66.02 67.81 1wwu s SER 39 CO 0.33 -0.18 2.01 1.55 0.41 0.00 0.00 173.24 177.36 1wwu h PRO 40 N 2.16 0.00 0.13 12.44 0.13 -1.99 -1.04 132.00 143.84 1wwu h PRO 40 Ca -0.11 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.69 1wwu h PRO 40 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1wwu h PRO 40 CO 0.25 0.00 -1.73 -0.09 -0.23 0.00 0.00 178.00 176.20 1wwu h ARG 41 N 0.00 0.28 -0.06 0.86 9.65 -1.97 -3.31 114.38 119.83 1wwu h ARG 41 Ca -0.00 -0.48 -0.17 0.00 -1.10 0.00 0.00 59.98 58.23 1wwu h ARG 41 Cb 0.48 0.18 -0.01 0.00 -1.39 0.00 0.00 29.97 29.24 1wwu h ARG 41 CO 0.00 1.23 -0.69 -0.84 2.80 0.00 0.00 179.97 182.47 1wwu h ILE 42 N -0.09 1.40 0.00 1.20 -0.00 -1.84 -0.09 117.51 118.09 1wwu h ILE 42 Ca -0.37 -2.14 -0.03 0.00 -0.00 0.00 0.00 64.86 62.33 1wwu h ILE 42 Cb 1.94 2.11 -0.00 0.00 -0.00 0.00 0.00 36.82 40.86 1wwu h ILE 42 CO 0.09 0.63 -0.14 0.58 -0.00 0.00 0.00 178.15 179.31 1wwu h VAL 43 N 0.21 0.66 0.01 0.16 2.07 -1.35 0.11 116.25 118.12 1wwu h VAL 43 Ca -0.02 -0.60 -0.36 0.00 0.82 0.00 0.00 66.70 66.55 1wwu h VAL 43 Cb 1.24 1.37 -0.06 0.00 -1.52 0.00 0.00 31.29 32.32 1wwu h VAL 43 CO 0.11 0.14 -2.23 1.21 0.02 0.00 0.00 177.57 176.82 1wwu n GLU 44 N -3.73 0.68 0.20 1.57 2.13 -1.14 -1.91 120.64 118.44 1wwu n GLU 44 Ca -0.02 0.11 0.08 0.00 0.66 0.00 0.00 57.16 58.00 1wwu n GLU 44 Cb 0.25 -1.59 0.28 0.00 0.27 0.00 0.00 31.44 30.65 1wwu n GLU 44 CO 0.00 0.00 0.00 -0.91 -0.41 0.00 0.00 177.13 175.81 1wwu h ASN 45 N 0.01 0.00 0.00 4.31 2.35 -0.81 -3.30 115.58 118.14 1wwu h ASN 45 Ca -0.49 0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 55.06 1wwu h ASN 45 Cb 2.11 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 40.44 1wwu h ASN 45 CO 0.02 0.26 -1.85 0.18 -1.65 0.00 0.00 177.43 174.39 1wwu n LEU 46 N -3.27 0.00 0.15 1.61 4.77 0.38 -4.43 117.00 116.22 1wwu n LEU 46 Ca 0.01 0.00 0.10 0.00 -0.03 0.00 0.00 56.01 56.09 1wwu n LEU 46 Cb 0.54 0.27 0.52 0.00 -2.33 0.00 0.00 43.42 42.42 1wwu n LEU 46 CO 0.35 0.27 0.81 0.61 -1.33 0.00 0.00 177.39 178.10 1wwu n GLY 47 N 2.11 -0.80 0.06 -0.72 0.00 -0.80 -0.18 105.19 104.87 1wwu n GLY 47 Ca -0.18 0.18 0.12 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.18 0.35 -3.27 -0.61 -6.64 -1.25 -4.34 119.36 101.43 1wwu n ILE 48 Ca -0.01 -0.28 -0.38 0.00 -1.77 0.00 0.00 62.75 60.31 1wwu n ILE 48 Cb 0.08 -0.12 -0.06 0.00 -1.44 0.00 0.00 39.64 38.10 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 -4.23 4.40 1.19 7.28 1.43 0.75 -4.78 118.68 124.72 1wwu s LEU 49 Ca 0.06 1.08 -0.17 0.00 -1.03 0.00 0.00 54.13 54.07 1wwu s LEU 49 Cb 0.13 -2.83 0.28 0.00 0.03 0.00 0.00 46.19 43.80 1wwu s LEU 49 CO 0.72 0.12 1.06 0.42 0.23 0.00 0.00 176.35 178.91 1wwu s THR 50 N -0.21 1.70 0.14 5.49 -4.23 -1.26 -4.17 115.64 113.10 1wwu s THR 50 Ca 0.29 0.00 -0.32 0.00 -1.18 0.00 0.00 61.69 60.48 1wwu s THR 50 Cb -0.17 -2.35 -0.10 0.00 1.34 0.00 0.00 72.50 71.21 1wwu s THR 50 CO 0.15 0.00 1.55 1.23 -0.54 0.00 0.00 174.62 177.01 1wwu h GLY 51 N -2.57 -0.96 1.23 3.99 0.00 -1.63 -0.55 103.07 102.58 1wwu h GLY 51 Ca -0.50 0.72 -0.15 0.00 0.00 0.00 0.00 47.33 47.40 1wwu h GLY 51 CO 0.42 -0.10 -0.39 -0.56 0.00 0.00 0.00 176.54 175.91 1wwu h PRO 52 N -0.35 0.84 -0.90 4.80 0.13 -1.80 -2.97 132.00 131.76 1wwu h PRO 52 Ca 0.09 -0.44 0.16 0.00 -0.87 0.00 0.00 66.00 64.94 1wwu h PRO 52 Cb 0.57 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.65 1wwu h PRO 52 CO -0.64 1.08 0.58 1.96 -0.23 0.00 0.00 178.00 180.75 1wwu h GLN 53 N 0.69 0.59 0.20 0.86 4.20 -1.72 0.11 115.11 120.04 1wwu h GLN 53 Ca 0.06 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 1wwu h GLN 53 Cb 0.96 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.61 1wwu h GLN 53 CO 0.09 0.39 -0.10 1.25 -0.67 0.00 0.00 178.83 179.79 1wwu h LEU 54 N 0.61 -0.23 -1.99 1.46 5.85 -1.04 -3.24 115.31 116.72 1wwu h LEU 54 Ca 0.46 -0.24 0.20 0.00 0.84 0.00 0.00 57.88 59.14 1wwu h LEU 54 Cb 0.87 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.93 1wwu h LEU 54 CO -0.21 0.31 0.49 -0.26 -0.34 0.00 0.00 178.44 178.43 1wwu h PHE 55 N -0.97 0.01 0.00 1.25 0.04 -1.31 0.36 116.94 116.33 1wwu h PHE 55 Ca -0.03 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.73 1wwu h PHE 55 Cb 0.45 -0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.59 1wwu h PHE 55 CO 0.06 0.00 -0.07 0.77 -0.60 0.00 0.00 178.31 178.47 1wwu h SER 56 N 0.01 0.00 -3.23 2.17 0.02 -0.82 -3.40 113.55 108.29 1wwu h SER 56 Ca 0.32 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.70 1wwu h SER 56 Cb 1.30 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.78 1wwu h SER 56 CO -0.01 0.07 0.89 -0.76 -1.14 0.00 0.00 176.83 175.88 1wwu s LEU 57 N -7.25 3.94 0.00 5.07 1.43 0.13 -5.03 118.68 116.97 1wwu s LEU 57 Ca -0.03 1.14 -0.09 0.00 -1.03 0.00 0.00 54.13 54.12 1wwu s LEU 57 Cb 0.13 -3.54 0.12 0.00 0.03 0.00 0.00 46.19 42.93 1wwu s LEU 57 CO 0.56 -0.93 0.65 -0.46 0.23 0.00 0.00 176.35 176.40 1wwu n ASN 58 N 7.07 -0.27 0.12 2.29 0.23 -1.26 -4.64 115.26 118.80 1wwu n ASN 58 Ca 0.13 -1.16 -0.06 0.00 -0.53 0.00 0.00 54.58 52.96 1wwu n ASN 58 Cb 0.47 -0.51 -0.03 0.00 -2.08 0.00 0.00 39.78 37.62 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 -0.35 -0.43 -3.83 3.64 -1.95 0.24 116.57 113.90 1wwu h LYS 59 Ca -0.22 0.02 0.12 0.00 -1.27 0.00 0.00 60.65 59.31 1wwu h LYS 59 Cb 0.61 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.49 1wwu h LYS 59 CO 0.15 -0.23 0.41 1.05 -2.27 0.00 0.00 179.45 178.56 1wwu h GLU 60 N -0.36 0.00 0.01 1.90 4.11 -1.97 -1.12 114.58 117.16 1wwu h GLU 60 Ca -0.03 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1wwu h GLU 60 Cb 0.30 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1wwu h GLU 60 CO 0.01 0.00 -0.01 0.93 0.07 0.00 0.00 179.01 180.01 1wwu h GLU 61 N 0.00 -0.02 -0.72 1.06 4.39 -1.76 -2.97 114.58 114.57 1wwu h GLU 61 Ca 0.20 0.00 0.03 0.00 0.34 0.00 0.00 59.36 59.93 1wwu h GLU 61 Cb 1.02 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.62 1wwu h GLU 61 CO -0.00 0.59 0.45 -0.07 -1.16 0.00 0.00 179.01 178.82 1wwu h LEU 62 N -0.64 0.74 -1.92 1.33 3.38 0.67 -1.34 115.31 117.53 1wwu h LEU 62 Ca -0.00 -0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1wwu h LEU 62 Cb 0.62 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1wwu h LEU 62 CO 0.00 0.51 0.11 0.11 0.09 0.00 0.00 178.44 179.26 1wwu h LYS 63 N 0.88 0.11 -0.36 1.13 1.57 -1.40 0.70 116.57 119.19 1wwu h LYS 63 Ca 0.29 -0.01 0.08 0.00 -1.87 0.00 0.00 60.65 59.14 1wwu h LYS 63 Cb 0.02 -0.02 -0.08 0.00 0.08 0.00 0.00 32.23 32.23 1wwu h LYS 63 CO -0.11 0.07 -0.16 -0.22 -0.57 0.00 0.00 179.45 178.46 1wwu h LYS 64 N 0.11 -0.09 0.00 3.15 3.64 -1.07 0.16 116.57 122.47 1wwu h LYS 64 Ca 0.07 0.01 -0.24 0.00 -1.27 0.00 0.00 60.65 59.21 1wwu h LYS 64 Cb 0.13 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 31.93 1wwu h LYS 64 CO -0.01 -0.06 -1.78 0.28 -2.27 0.00 0.00 179.45 175.61 1wwu n VAL 65 N -5.35 1.51 -0.05 2.00 0.31 -0.97 -4.42 118.33 111.36 1wwu n VAL 65 Ca 0.02 -0.13 0.25 0.00 -0.01 0.00 0.00 64.34 64.46 1wwu n VAL 65 Cb 0.26 -2.11 0.71 0.00 -0.91 0.00 0.00 33.84 31.80 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 -1.60 2.57 0.20 0.00 0.00 0.04 -3.28 105.19 103.13 1wwu n GLY 67 Ca 0.13 -0.35 -0.18 0.00 0.00 0.00 0.00 46.02 45.62 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 0.72 -0.89 1.61 4.81 -1.90 -3.25 114.58 115.68 1wwu h GLU 68 Ca 0.00 -0.64 0.04 0.00 -0.13 0.00 0.00 59.36 58.63 1wwu h GLU 68 Cb 0.00 0.15 -0.06 0.00 0.63 0.00 0.00 28.75 29.48 1wwu h GLU 68 CO 0.00 1.24 0.57 1.49 -0.73 0.00 0.00 179.01 181.59 1wwu h GLU 69 N 0.41 1.06 -0.88 1.92 4.57 -1.93 -2.83 114.58 116.89 1wwu h GLU 69 Ca -0.07 -0.06 0.17 0.00 -1.18 0.00 0.00 59.36 58.21 1wwu h GLU 69 Cb 1.45 -0.24 -0.16 0.00 -0.16 0.00 0.00 28.75 29.63 1wwu h GLU 69 CO 0.16 0.70 -0.24 0.41 -1.18 0.00 0.00 179.01 178.87 1wwu n GLY 70 N -1.34 -1.53 0.27 1.92 0.00 -1.22 0.78 105.19 104.07 1wwu n GLY 70 Ca 0.12 0.95 0.05 0.00 0.00 0.00 0.00 46.02 47.14 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 0.40 -0.05 1.61 2.07 -1.68 0.17 116.25 118.77 1wwu h VAL 71 Ca 0.41 -0.05 -0.10 0.00 0.82 0.00 0.00 66.70 67.78 1wwu h VAL 71 Cb 0.63 0.23 0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1wwu h VAL 71 CO -0.91 0.03 -0.34 -0.09 0.02 0.00 0.00 177.57 176.28 1wwu h ARG 72 N 0.16 0.32 -0.79 1.57 9.65 0.21 -3.04 114.38 122.46 1wwu h ARG 72 Ca 0.41 -0.28 0.15 0.00 -1.10 0.00 0.00 59.98 59.16 1wwu h ARG 72 Cb 0.73 0.06 -0.10 0.00 -1.39 0.00 0.00 29.97 29.28 1wwu h ARG 72 CO -0.60 0.93 0.35 0.28 2.80 0.00 0.00 179.97 183.73 1wwu h VAL 73 N -0.19 0.67 -0.61 0.20 2.07 0.23 0.14 116.25 118.76 1wwu h VAL 73 Ca -0.03 -0.17 -0.06 0.00 0.82 0.00 0.00 66.70 67.26 1wwu h VAL 73 Cb 1.01 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 30.88 1wwu h VAL 73 CO 0.07 0.09 0.13 0.22 0.02 0.00 0.00 177.57 178.10 1wwu h TYR 74 N 0.50 1.02 0.00 1.57 3.20 -0.76 0.21 116.97 122.71 1wwu h TYR 74 Ca 0.44 -0.12 -0.02 0.00 3.14 0.00 0.00 58.73 62.17 1wwu h TYR 74 Cb 0.66 -0.29 -0.00 0.00 1.54 0.00 0.00 36.73 38.63 1wwu h TYR 74 CO -0.14 0.85 -0.11 1.03 -1.64 0.00 0.00 178.16 178.15 1wwu h SER 75 N 0.93 0.00 0.00 -2.11 0.87 -0.87 -2.53 113.55 109.84 1wwu h SER 75 Ca 0.19 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.71 1wwu h SER 75 Cb 0.36 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.32 1wwu h SER 75 CO 0.00 0.11 -0.57 1.56 -0.53 0.00 0.00 176.83 177.40 1wwu h GLN 76 N 0.00 0.00 -0.99 2.24 1.08 -0.82 -3.37 115.11 113.25 1wwu h GLN 76 Ca -0.00 0.00 0.14 0.00 -1.45 0.00 0.00 58.65 57.34 1wwu h GLN 76 Cb 0.20 0.00 -0.15 0.00 -0.05 0.00 0.00 27.48 27.48 1wwu h GLN 76 CO 0.01 0.20 -0.43 1.28 -0.95 0.00 0.00 178.83 178.94 1wwu n LEU 77 N -4.60 -0.73 -0.32 1.46 4.77 0.70 -0.03 117.00 118.25 1wwu n LEU 77 Ca -0.11 1.73 0.02 0.00 -0.03 0.00 0.00 56.01 57.62 1wwu n LEU 77 Cb 0.31 -0.36 0.09 0.00 -2.33 0.00 0.00 43.42 41.13 1wwu n LEU 77 CO 0.11 -1.52 0.65 0.00 -1.33 0.00 0.00 177.39 175.30 1wwu h THR 78 N 0.00 0.08 -0.71 -5.08 1.03 -1.66 0.19 112.91 106.77 1wwu h THR 78 Ca 0.30 0.00 0.13 0.00 -0.01 0.00 0.00 66.41 66.84 1wwu h THR 78 Cb 0.55 0.08 -0.13 0.00 -1.07 0.00 0.00 68.15 67.58 1wwu h THR 78 CO -0.97 0.00 -0.26 0.24 -0.01 0.00 0.00 175.52 174.52 1wwu h MET 79 N -0.02 -0.06 -0.45 0.00 2.86 -0.62 0.14 114.93 116.77 1wwu h MET 79 Ca 0.39 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 58.06 1wwu h MET 79 Cb 0.63 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.27 1wwu h MET 79 CO -0.91 -0.04 0.26 0.37 1.06 0.00 0.00 176.91 177.65 1wwu h GLN 80 N -0.06 0.51 -0.38 1.72 5.75 -0.60 -1.01 115.11 121.04 1wwu h GLN 80 Ca 0.31 -0.03 0.06 0.00 -0.15 0.00 0.00 58.65 58.84 1wwu h GLN 80 Cb 0.56 -0.11 -0.06 0.00 1.07 0.00 0.00 27.48 28.94 1wwu h GLN 80 CO -0.76 0.34 0.04 0.87 -2.65 0.00 0.00 178.83 176.67 1wwu h LYS 81 N 0.52 0.15 -0.17 1.69 1.57 -0.16 0.53 116.57 120.70 1wwu h LYS 81 Ca 0.18 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.90 1wwu h LYS 81 Cb 0.03 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1wwu h LYS 81 CO -0.09 0.10 -0.14 0.00 -0.57 0.00 0.00 179.45 178.75 1wwu h ALA 82 N 1.31 1.46 -0.21 3.86 0.00 -0.72 -2.56 119.26 122.40 1wwu h ALA 82 Ca 0.18 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 1wwu h ALA 82 Cb 0.24 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1wwu h ALA 82 CO -0.27 0.38 -0.14 0.35 0.00 0.00 0.00 179.25 179.56 1wwu h PHE 83 N 0.26 0.55 -0.53 0.00 3.57 0.17 -3.11 116.94 117.84 1wwu h PHE 83 Ca 0.05 -0.15 0.02 0.00 3.53 0.00 0.00 57.97 61.42 1wwu h PHE 83 Cb 0.40 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.99 1wwu h PHE 83 CO 0.01 0.78 0.33 -0.07 -2.23 0.00 0.00 178.31 177.13 1wwu h LEU 84 N 0.16 0.55 -0.87 0.59 3.38 -0.74 -2.33 115.31 116.05 1wwu h LEU 84 Ca 0.04 -0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.16 1wwu h LEU 84 Cb 0.66 -0.12 -0.10 0.00 0.09 0.00 0.00 40.66 41.19 1wwu h LEU 84 CO 0.04 0.39 0.46 -0.33 0.09 0.00 0.00 178.44 179.09 1wwu h GLU 85 N 0.66 0.62 -1.84 1.13 5.08 -1.45 -1.13 114.58 117.65 1wwu h GLU 85 Ca 0.21 -0.04 -0.62 0.00 -1.00 0.00 0.00 59.36 57.91 1wwu h GLU 85 Cb -0.01 -0.14 -0.23 0.00 0.50 0.00 0.00 28.75 28.87 1wwu h GLU 85 CO -0.08 0.41 0.73 0.36 -1.00 0.00 0.00 179.01 179.43 1wwu n LYS 86 N -4.86 2.53 -0.09 2.33 2.85 -0.88 -4.40 118.16 115.64 1wwu n LYS 86 Ca 0.18 -2.87 -0.21 0.00 -1.05 0.00 0.00 58.31 54.36 1wwu n LYS 86 Cb 0.46 -2.17 -0.12 0.00 -0.65 0.00 0.00 35.03 32.54 1wwu n LYS 86 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1wwu n GLN 87 N 0.04 0.67 -4.24 -1.58 1.13 -0.43 -4.97 117.38 108.00 1wwu n GLN 87 Ca 0.51 0.22 -0.17 0.00 -1.94 0.00 0.00 57.00 55.62 1wwu n GLN 87 Cb 0.43 -1.59 -0.15 0.00 0.11 0.00 0.00 30.24 29.05 1wwu n GLN 87 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 1wwu s GLN 88 N -2.52 0.56 -0.11 -1.09 -1.52 -1.26 -5.14 119.66 108.58 1wwu s GLN 88 Ca -0.31 -0.23 -0.32 0.00 -1.95 0.00 0.00 55.36 52.54 1wwu s GLN 88 Cb 0.09 -0.54 0.12 0.00 -0.22 0.00 0.00 33.01 32.46 1wwu s GLN 88 CO 0.64 0.13 1.08 -1.54 -0.25 0.00 0.00 175.29 175.35 1wwu s SER 89 N -0.10 -0.22 -0.11 5.90 1.04 -1.26 -5.07 113.70 113.87 1wwu s SER 89 Ca 0.02 -0.01 -0.26 0.00 0.48 0.00 0.00 55.95 56.18 1wwu s SER 89 Cb -0.03 0.24 -0.28 0.00 0.10 0.00 0.00 66.02 66.06 1wwu s SER 89 CO -0.00 -0.40 0.77 1.23 0.98 0.00 0.00 173.24 175.82 1wwu h GLY 90 N 2.00 0.13 -7.28 7.32 0.00 -2.04 -3.45 103.07 99.75 1wwu h GLY 90 Ca -0.15 -0.33 -0.38 0.00 0.00 0.00 0.00 47.33 46.47 1wwu h GLY 90 CO 0.26 0.29 -0.74 -0.56 0.00 0.00 0.00 176.54 175.79 1wwu s SER 91 N -6.55 1.25 -0.12 0.19 0.01 -1.26 -5.13 113.70 102.09 1wwu s SER 91 Ca -0.18 0.02 -0.06 0.00 1.31 0.00 0.00 55.95 57.05 1wwu s SER 91 Cb -0.01 -0.17 0.05 0.00 0.21 0.00 0.00 66.02 66.11 1wwu s SER 91 CO 0.74 -0.25 0.28 -1.83 0.41 0.00 0.00 173.24 172.58 1wwu s GLU 92 N 2.16 0.22 0.89 12.44 4.04 -1.26 -5.16 118.70 132.02 1wwu s GLU 92 Ca 0.05 0.63 -0.12 0.00 0.04 0.00 0.00 54.97 55.57 1wwu s GLU 92 Cb -0.12 -0.07 0.12 0.00 0.02 0.00 0.00 34.13 34.08 1wwu s GLU 92 CO -0.04 -0.19 1.11 -0.48 -1.84 0.00 0.00 175.26 173.82 1wwu s LEU 93 N 1.60 2.18 -0.21 1.83 -0.00 -1.26 -5.05 118.68 117.77 1wwu s LEU 93 Ca -0.07 1.23 0.01 0.00 -0.00 0.00 0.00 54.13 55.30 1wwu s LEU 93 Cb -0.11 -3.64 0.03 0.00 -0.00 0.00 0.00 46.19 42.47 1wwu s LEU 93 CO -0.09 -2.49 -0.15 -0.55 -0.00 0.00 0.00 176.35 173.07 1wwu s SER 94 N -3.76 3.71 0.00 1.48 0.15 -1.26 -5.11 113.70 108.92 1wwu s SER 94 Ca 0.63 -0.87 0.00 0.00 0.70 0.00 0.00 55.95 56.41 1wwu s SER 94 Cb -0.16 -1.54 0.00 0.00 -1.71 0.00 0.00 66.02 62.61 1wwu s SER 94 CO 0.55 -0.07 0.00 0.61 1.20 0.00 0.00 173.24 175.53 1wwu n GLY 95 N 4.59 4.35 3.59 9.45 0.00 -1.26 -5.05 105.19 120.85 1wwu n GLY 95 Ca -0.18 -2.11 -0.42 0.00 0.00 0.00 0.00 46.02 43.30 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 -0.22 3.27 0.74 1.61 0.04 -1.26 -4.99 135.00 134.19 1wwu s PRO 96 Ca 0.00 1.20 -0.12 0.00 0.04 0.00 0.00 61.00 62.12 1wwu s PRO 96 Cb 0.00 -4.19 0.04 0.00 0.04 0.00 0.00 34.50 30.39 1wwu s PRO 96 CO 0.00 -1.93 1.12 -1.12 0.04 0.00 0.00 177.00 175.11 1wwu s SER 97 N 5.96 5.11 -0.07 6.66 0.01 -1.26 -5.08 113.70 125.02 1wwu s SER 97 Ca 0.74 1.04 0.05 0.00 1.31 0.00 0.00 55.95 59.09 1wwu s SER 97 Cb -0.19 -1.74 -0.00 0.00 0.21 0.00 0.00 66.02 64.29 1wwu s SER 97 CO 0.31 -1.55 -0.23 -0.94 0.41 0.00 0.00 173.24 171.24 1wwu s SER 98 N -4.40 2.92 0.00 2.44 1.04 -1.26 -5.34 113.70 109.11 1wwu s SER 98 Ca 0.59 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 56.52 1wwu s SER 98 Cb -0.11 -1.04 0.00 0.00 0.10 0.00 0.00 66.02 64.97 1wwu s SER 98 CO 0.51 0.19 0.00 0.61 0.98 0.00 0.00 173.24 175.53