#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 -0.09 -0.17 1.61 0.01 -1.26 -5.19 113.70 108.62 1wwu s SER 2 Ca 0.00 -0.41 -0.28 0.00 1.31 0.00 0.00 55.95 56.57 1wwu s SER 2 Cb 0.00 0.39 0.09 0.00 0.21 0.00 0.00 66.02 66.72 1wwu s SER 2 CO 0.00 -0.75 0.82 -0.55 0.41 0.00 0.00 173.24 173.17 1wwu s SER 3 N -3.13 -0.58 0.00 2.44 0.15 -1.26 -5.17 113.70 106.15 1wwu s SER 3 Ca 0.16 0.85 0.00 0.00 0.70 0.00 0.00 55.95 57.66 1wwu s SER 3 Cb -0.00 0.77 0.00 0.00 -1.71 0.00 0.00 66.02 65.08 1wwu s SER 3 CO 0.02 -0.39 0.00 0.61 1.20 0.00 0.00 173.24 174.68 1wwu n GLY 4 N 1.51 4.00 3.46 9.45 0.00 -1.26 -5.18 105.19 117.17 1wwu n GLY 4 Ca -0.15 -0.28 -0.16 0.00 0.00 0.00 0.00 46.02 45.43 1wwu n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wwu s SER 5 N 0.00 -0.56 0.11 1.61 1.04 -1.26 -5.17 113.70 109.46 1wwu s SER 5 Ca 0.00 0.49 0.06 0.00 0.48 0.00 0.00 55.95 56.98 1wwu s SER 5 Cb 0.00 0.51 -0.04 0.00 0.10 0.00 0.00 66.02 66.59 1wwu s SER 5 CO 0.00 -0.64 -0.03 -0.44 0.98 0.00 0.00 173.24 173.11 1wwu s SER 6 N -1.48 4.79 -0.29 7.02 0.01 -1.26 -5.12 113.70 117.37 1wwu s SER 6 Ca -0.09 -0.28 -0.15 0.00 1.31 0.00 0.00 55.95 56.74 1wwu s SER 6 Cb -0.01 -1.06 0.14 0.00 0.21 0.00 0.00 66.02 65.30 1wwu s SER 6 CO 0.05 0.16 0.89 -0.83 0.41 0.00 0.00 173.24 173.92 1wwu s GLY 7 N -2.39 -0.24 -0.14 3.44 0.00 -1.26 -5.08 107.32 101.65 1wwu s GLY 7 Ca 0.25 2.90 -0.10 0.00 0.00 0.00 0.00 44.72 47.77 1wwu s GLY 7 CO 0.17 2.74 -0.20 0.69 0.00 0.00 0.00 173.10 176.51 1wwu n PHE 8 N 4.27 0.68 -4.20 1.90 3.72 -1.26 -4.97 117.46 117.60 1wwu n PHE 8 Ca -0.16 0.30 -0.34 0.00 -0.05 0.00 0.00 57.45 57.20 1wwu n PHE 8 Cb 0.56 -0.68 -0.04 0.00 -0.94 0.00 0.00 39.48 38.38 1wwu n PHE 8 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1wwu n ARG 9 N -4.41 -2.63 -1.41 -1.08 5.12 -1.26 -4.82 116.66 106.17 1wwu n ARG 9 Ca -0.08 0.32 -0.29 0.00 -1.93 0.00 0.00 57.85 55.87 1wwu n ARG 9 Cb 0.30 -4.71 0.01 0.00 -1.16 0.00 0.00 32.46 26.90 1wwu n ARG 9 CO 0.00 0.00 0.00 1.33 -1.93 0.00 0.00 177.63 177.03 1wwu n VAL 10 N -4.38 3.31 -0.17 1.55 0.24 -1.26 -4.66 118.33 112.96 1wwu n VAL 10 Ca -0.07 -2.94 -0.02 0.00 -2.04 0.00 0.00 64.34 59.27 1wwu n VAL 10 Cb 0.57 -1.37 0.07 0.00 -1.47 0.00 0.00 33.84 31.64 1wwu n VAL 10 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 1wwu h GLU 11 N 2.44 0.34 -6.85 7.34 4.39 -2.05 -3.45 114.58 116.74 1wwu h GLU 11 Ca 0.45 -0.02 -0.56 0.00 0.34 0.00 0.00 59.36 59.57 1wwu h GLU 11 Cb 0.63 -0.08 -0.23 0.00 -0.10 0.00 0.00 28.75 28.97 1wwu h GLU 11 CO 1.11 0.23 -0.85 2.89 -1.16 0.00 0.00 179.01 181.22 1wwu n ARG 12 N -5.02 -0.89 -3.15 2.33 1.85 -1.26 -4.83 116.66 105.70 1wwu n ARG 12 Ca 0.06 0.09 -0.45 0.00 -1.00 0.00 0.00 57.85 56.55 1wwu n ARG 12 Cb 0.22 -3.49 -0.02 0.00 -1.05 0.00 0.00 32.46 28.12 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.54 -0.01 0.00 0.00 177.63 176.08 1wwu s SER 13 N -3.90 6.80 -0.95 2.89 1.04 -1.26 -4.95 113.70 113.37 1wwu s SER 13 Ca 0.21 -2.57 -0.04 0.00 0.48 0.00 0.00 55.95 54.03 1wwu s SER 13 Cb -0.12 -2.30 0.24 0.00 0.10 0.00 0.00 66.02 63.94 1wwu s SER 13 CO 0.90 -0.74 0.87 0.00 0.98 0.00 0.00 173.24 175.25 1wwu s GLN 14 N 1.07 3.53 0.59 4.02 -2.07 -1.26 -4.79 119.66 120.75 1wwu s GLN 14 Ca 0.27 -3.23 -0.10 0.00 -1.82 0.00 0.00 55.36 50.48 1wwu s GLN 14 Cb -0.07 -4.13 0.15 0.00 -1.09 0.00 0.00 33.01 27.86 1wwu s GLN 14 CO -0.08 -1.26 0.52 -0.35 -1.32 0.00 0.00 175.29 172.80 1wwu n PRO 15 N 2.50 -2.04 0.00 9.60 -0.04 -1.26 -5.03 135.00 138.73 1wwu n PRO 15 Ca 0.22 -0.83 0.00 0.00 -0.04 0.00 0.00 63.50 62.84 1wwu n PRO 15 Cb 0.38 -0.78 0.00 0.00 -0.04 0.00 0.00 33.50 33.06 1wwu n PRO 15 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wwu n ALA 16 N -3.90 -0.19 -3.60 0.55 0.00 -1.26 -4.96 120.51 107.15 1wwu n ALA 16 Ca -0.10 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.30 1wwu n ALA 16 Cb 0.28 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.71 1wwu n ALA 16 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wwu s SER 17 N -2.28 -0.15 0.03 0.00 0.15 -1.26 -4.98 113.70 105.20 1wwu s SER 17 Ca 0.00 0.04 0.05 0.00 0.70 0.00 0.00 55.95 56.74 1wwu s SER 17 Cb 0.00 0.15 -0.02 0.00 -1.71 0.00 0.00 66.02 64.44 1wwu s SER 17 CO 0.00 -0.23 -0.15 -1.10 1.20 0.00 0.00 173.24 172.96 1wwu s GLN 18 N -2.17 1.08 0.03 5.44 -1.52 -1.26 -5.12 119.66 116.15 1wwu s GLN 18 Ca 0.08 -0.72 -0.30 0.00 -1.95 0.00 0.00 55.36 52.47 1wwu s GLN 18 Cb -0.01 -1.10 -0.06 0.00 -0.22 0.00 0.00 33.01 31.62 1wwu s GLN 18 CO -0.05 0.28 1.42 -1.25 -0.25 0.00 0.00 175.29 175.45 1wwu s PRO 19 N -0.92 4.28 -0.09 2.91 0.04 -1.26 -4.90 135.00 135.06 1wwu s PRO 19 Ca 0.04 2.02 0.01 0.00 0.04 0.00 0.00 61.00 63.12 1wwu s PRO 19 Cb -0.07 -3.51 0.02 0.00 0.04 0.00 0.00 34.50 30.97 1wwu s PRO 19 CO 0.01 -0.56 -0.12 -1.17 0.04 0.00 0.00 177.00 175.20 1wwu s LEU 20 N 2.16 1.55 0.00 -3.56 1.98 -1.26 -4.92 118.68 114.63 1wwu s LEU 20 Ca 0.65 -0.35 -0.02 0.00 -2.89 0.00 0.00 54.13 51.52 1wwu s LEU 20 Cb -0.33 -0.93 0.01 0.00 0.66 0.00 0.00 46.19 45.60 1wwu s LEU 20 CO 0.28 -0.02 0.32 0.35 -1.89 0.00 0.00 176.35 175.39 1wwu n THR 21 N 4.27 0.00 0.19 3.68 -2.24 -1.26 -5.02 114.28 113.91 1wwu n THR 21 Ca -0.19 -1.07 0.07 0.00 -2.27 0.00 0.00 64.05 60.60 1wwu n THR 21 Cb 0.51 0.68 0.29 0.00 -2.10 0.00 0.00 70.33 69.71 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 1.63 0.00 0.00 4.78 -1.99 -1.99 -2.82 116.97 116.57 1wwu h TYR 22 Ca -0.17 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.56 1wwu h TYR 22 Cb 0.74 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.47 1wwu h TYR 22 CO 0.00 0.32 0.00 -1.91 -0.00 0.00 0.00 178.16 176.57 1wwu n GLU 23 N -3.35 0.32 -2.75 4.88 2.13 -1.26 -4.26 120.64 116.35 1wwu n GLU 23 Ca 0.01 0.07 -0.29 0.00 0.66 0.00 0.00 57.16 57.60 1wwu n GLU 23 Cb 0.54 -1.50 -0.02 0.00 0.27 0.00 0.00 31.44 30.73 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 1wwu s SER 24 N -2.59 6.43 0.00 4.31 0.01 -1.07 -4.99 113.70 115.81 1wwu s SER 24 Ca 0.21 1.09 0.00 0.00 1.31 0.00 0.00 55.95 58.56 1wwu s SER 24 Cb 0.15 -2.31 0.00 0.00 0.21 0.00 0.00 66.02 64.08 1wwu s SER 24 CO 0.36 -0.47 0.00 0.61 0.41 0.00 0.00 173.24 174.14 1wwu n GLY 25 N -1.64 5.47 0.22 3.44 0.00 -1.26 -1.35 105.19 110.08 1wwu n GLY 25 Ca 0.02 -2.04 0.10 0.00 0.00 0.00 0.00 46.02 44.10 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 -0.12 1.61 0.13 -1.86 0.27 132.00 132.03 1wwu h PRO 26 Ca 0.00 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.97 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 0.23 -0.61 -0.44 -0.23 0.00 0.00 178.00 176.95 1wwu h ASP 27 N 0.00 0.46 0.07 1.44 3.32 -1.90 -3.08 116.42 116.73 1wwu h ASP 27 Ca -0.00 -0.26 -0.29 0.00 0.02 0.00 0.00 57.03 56.50 1wwu h ASP 27 Cb 0.67 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 40.07 1wwu h ASP 27 CO 0.03 0.96 -1.56 -0.33 -1.72 0.00 0.00 179.24 176.62 1wwu h GLU 28 N 0.30 0.16 -1.04 3.56 4.39 -1.89 -3.32 114.58 116.73 1wwu h GLU 28 Ca -0.01 -0.27 0.30 0.00 0.34 0.00 0.00 59.36 59.73 1wwu h GLU 28 Cb 1.15 0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 29.85 1wwu h GLU 28 CO 0.10 1.13 0.75 0.28 -1.16 0.00 0.00 179.01 180.11 1wwu h VAL 29 N -0.44 0.48 0.00 3.13 2.07 -1.04 0.80 116.25 121.25 1wwu h VAL 29 Ca -0.36 -0.00 -0.17 0.00 0.82 0.00 0.00 66.70 66.99 1wwu h VAL 29 Cb 1.68 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 31.90 1wwu h VAL 29 CO -0.03 0.00 -0.79 -0.09 0.02 0.00 0.00 177.57 176.67 1wwu h ARG 30 N 0.00 0.00 0.06 1.57 1.12 -1.68 -3.25 114.38 112.21 1wwu h ARG 30 Ca 0.49 0.00 -0.28 0.00 -1.11 0.00 0.00 59.98 59.08 1wwu h ARG 30 Cb 1.98 0.00 0.03 0.00 -0.01 0.00 0.00 29.97 31.97 1wwu h ARG 30 CO -0.01 0.79 -1.15 0.00 -3.11 0.00 0.00 179.97 176.49 1wwu h ALA 31 N 1.21 0.06 -0.12 2.80 0.00 0.43 -3.16 119.26 120.48 1wwu h ALA 31 Ca -0.01 -0.74 0.03 0.00 0.00 0.00 0.00 54.91 54.19 1wwu h ALA 31 Cb 1.59 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 19.43 1wwu h ALA 31 CO 0.10 0.69 -0.08 2.35 0.00 0.00 0.00 179.25 182.32 1wwu h TRP 32 N 0.33 -0.19 0.32 0.00 7.01 -1.17 -1.92 115.95 120.34 1wwu h TRP 32 Ca -0.16 0.02 0.00 0.00 2.11 0.00 0.00 58.89 60.86 1wwu h TRP 32 Cb 1.82 0.10 -0.03 0.00 -2.10 0.00 0.00 29.16 28.95 1wwu h TRP 32 CO 0.11 -0.12 -0.39 -0.07 -2.79 0.00 0.00 178.44 175.17 1wwu h LEU 33 N -0.08 -1.08 -0.84 0.65 3.38 -1.66 -2.31 115.31 113.36 1wwu h LEU 33 Ca 0.07 0.10 0.21 0.00 0.09 0.00 0.00 57.88 58.36 1wwu h LEU 33 Cb 0.19 0.38 -0.13 0.00 0.09 0.00 0.00 40.66 41.18 1wwu h LEU 33 CO -0.17 -0.52 0.22 -0.33 0.09 0.00 0.00 178.44 177.73 1wwu h GLU 34 N -0.76 0.23 -0.96 1.13 5.08 -1.48 0.44 114.58 118.26 1wwu h GLU 34 Ca -0.02 -0.01 0.18 0.00 -1.00 0.00 0.00 59.36 58.51 1wwu h GLU 34 Cb 0.70 -0.05 -0.09 0.00 0.50 0.00 0.00 28.75 29.81 1wwu h GLU 34 CO -0.11 0.15 0.61 0.00 -1.00 0.00 0.00 179.01 178.66 1wwu h ALA 35 N 1.73 1.88 0.00 3.43 0.00 -0.78 0.36 119.26 125.88 1wwu h ALA 35 Ca 0.51 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.42 1wwu h ALA 35 Cb 0.99 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1wwu h ALA 35 CO -0.61 -0.19 -0.23 0.87 0.00 0.00 0.00 179.25 179.08 1wwu h LYS 36 N 0.65 0.00 -2.86 0.00 1.79 0.02 -3.39 116.57 112.77 1wwu h LYS 36 Ca 0.52 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 58.79 1wwu h LYS 36 Cb 0.95 0.00 0.05 0.00 -1.58 0.00 0.00 32.23 31.64 1wwu h LYS 36 CO -0.27 0.23 -0.31 0.00 -1.08 0.00 0.00 179.45 178.02 1wwu n ALA 37 N -2.17 -0.55 0.03 3.86 0.00 0.13 -4.98 120.51 116.83 1wwu n ALA 37 Ca 0.02 0.17 -0.01 0.00 0.00 0.00 0.00 53.44 53.62 1wwu n ALA 37 Cb 0.56 -2.53 -0.01 0.00 0.00 0.00 0.00 19.45 17.48 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 -0.99 -0.08 -1.52 0.00 0.04 -1.80 -3.49 116.94 109.10 1wwu h PHE 38 Ca -0.26 -0.00 0.22 0.00 2.80 0.00 0.00 57.97 60.72 1wwu h PHE 38 Cb 1.18 0.03 -0.20 0.00 2.20 0.00 0.00 35.95 39.15 1wwu h PHE 38 CO 0.24 -0.05 0.77 0.45 -0.60 0.00 0.00 178.31 179.12 1wwu s SER 39 N -2.25 -0.17 0.54 2.17 0.15 -1.26 -4.99 113.70 107.89 1wwu s SER 39 Ca -0.01 0.05 0.34 0.00 0.70 0.00 0.00 55.95 57.02 1wwu s SER 39 Cb 0.00 0.17 1.40 0.00 -1.71 0.00 0.00 66.02 65.88 1wwu s SER 39 CO 0.04 -0.26 1.99 1.55 1.20 0.00 0.00 173.24 177.75 1wwu h PRO 40 N 2.06 0.00 0.00 5.44 0.13 -1.99 -2.07 132.00 135.57 1wwu h PRO 40 Ca -0.11 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.92 1wwu h PRO 40 Cb 1.18 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.29 1wwu h PRO 40 CO 0.24 0.00 -0.58 -0.09 -0.23 0.00 0.00 178.00 177.35 1wwu h ARG 41 N 0.00 0.00 -0.20 0.86 9.65 -1.98 -3.21 114.38 119.50 1wwu h ARG 41 Ca 0.00 0.00 -0.04 0.00 -1.10 0.00 0.00 59.98 58.84 1wwu h ARG 41 Cb 0.48 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 29.05 1wwu h ARG 41 CO 0.00 0.91 -0.06 -0.84 2.80 0.00 0.00 179.97 182.78 1wwu h ILE 42 N -1.00 1.16 0.00 1.20 -0.00 -1.90 0.35 117.51 117.32 1wwu h ILE 42 Ca -0.15 -0.68 -0.09 0.00 -0.00 0.00 0.00 64.86 63.94 1wwu h ILE 42 Cb 1.07 1.09 -0.01 0.00 -0.00 0.00 0.00 36.82 38.96 1wwu h ILE 42 CO -0.09 0.22 -0.43 0.58 -0.00 0.00 0.00 178.15 178.43 1wwu h VAL 43 N 0.29 1.19 0.03 0.16 2.07 -1.52 0.95 116.25 119.42 1wwu h VAL 43 Ca 0.06 -1.52 -0.32 0.00 0.82 0.00 0.00 66.70 65.74 1wwu h VAL 43 Cb 0.30 1.85 -0.04 0.00 -1.52 0.00 0.00 31.29 31.88 1wwu h VAL 43 CO 0.01 0.42 -1.89 -0.62 0.02 0.00 0.00 177.57 175.51 1wwu n GLU 44 N -3.86 0.67 0.08 1.57 1.02 -0.77 -1.31 120.64 118.04 1wwu n GLU 44 Ca -0.01 0.25 -0.10 0.00 -0.02 0.00 0.00 57.16 57.27 1wwu n GLU 44 Cb 0.48 -1.73 -0.03 0.00 -0.02 0.00 0.00 31.44 30.14 1wwu n GLU 44 CO 0.00 0.00 0.00 -0.91 1.18 0.00 0.00 177.13 177.40 1wwu h ASN 45 N 0.02 0.32 0.00 1.62 2.35 -0.28 -3.28 115.58 116.33 1wwu h ASN 45 Ca -0.36 -0.27 0.00 0.00 -0.55 0.00 0.00 56.30 55.12 1wwu h ASN 45 Cb 2.04 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 40.31 1wwu h ASN 45 CO 0.07 1.08 -0.95 0.18 -1.65 0.00 0.00 177.43 176.16 1wwu n LEU 46 N -3.66 0.78 0.00 1.61 4.77 0.32 -4.29 117.00 116.53 1wwu n LEU 46 Ca -0.04 -0.46 0.03 0.00 -0.03 0.00 0.00 56.01 55.50 1wwu n LEU 46 Cb 0.83 0.00 0.15 0.00 -2.33 0.00 0.00 43.42 42.07 1wwu n LEU 46 CO 0.49 0.20 0.56 0.61 -1.33 0.00 0.00 177.39 177.91 1wwu n GLY 47 N 1.43 -0.92 0.00 -0.72 0.00 -0.43 -2.81 105.19 101.75 1wwu n GLY 47 Ca 0.03 -0.03 0.05 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.59 0.00 -3.38 -0.61 -5.35 -1.26 -4.36 119.36 103.82 1wwu n ILE 48 Ca 0.04 -0.25 -0.36 0.00 -0.27 0.00 0.00 62.75 61.92 1wwu n ILE 48 Cb 0.02 0.59 -0.06 0.00 -1.74 0.00 0.00 39.64 38.45 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 -3.13 4.36 0.00 7.28 1.43 -1.12 -4.75 118.68 122.75 1wwu s LEU 49 Ca -0.00 1.06 -0.12 0.00 -1.03 0.00 0.00 54.13 54.04 1wwu s LEU 49 Cb 0.06 -3.18 0.18 0.00 0.03 0.00 0.00 46.19 43.28 1wwu s LEU 49 CO 0.39 0.13 0.71 0.35 0.23 0.00 0.00 176.35 178.16 1wwu n THR 50 N 0.94 0.00 0.29 5.49 -2.24 -1.26 -4.11 114.28 113.38 1wwu n THR 50 Ca -0.06 -0.37 -0.18 0.00 -2.27 0.00 0.00 64.05 61.17 1wwu n THR 50 Cb 0.52 -1.26 -0.10 0.00 -2.10 0.00 0.00 70.33 67.38 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 -1.70 -1.26 1.38 3.38 0.00 -1.39 -1.52 103.07 101.95 1wwu h GLY 51 Ca -0.26 0.59 -0.14 0.00 0.00 0.00 0.00 47.33 47.52 1wwu h GLY 51 CO 0.17 -0.37 -0.42 -0.56 0.00 0.00 0.00 176.54 175.37 1wwu h PRO 52 N -1.00 0.68 -0.98 4.80 0.13 -1.82 -2.71 132.00 131.10 1wwu h PRO 52 Ca -0.06 -0.36 0.09 0.00 -0.87 0.00 0.00 66.00 64.80 1wwu h PRO 52 Cb 0.88 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.95 1wwu h PRO 52 CO -0.07 0.97 0.63 1.96 -0.23 0.00 0.00 178.00 181.25 1wwu h GLN 53 N 0.55 1.02 -0.00 0.86 4.20 -1.88 -1.03 115.11 118.83 1wwu h GLN 53 Ca 0.04 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.68 1wwu h GLN 53 Cb 0.95 -0.23 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1wwu h GLN 53 CO 0.09 0.67 -0.03 1.25 -0.67 0.00 0.00 178.83 180.14 1wwu h LEU 54 N 1.05 0.03 -2.02 1.46 5.85 -1.21 -3.18 115.31 117.28 1wwu h LEU 54 Ca 0.45 -0.70 0.13 0.00 0.84 0.00 0.00 57.88 58.61 1wwu h LEU 54 Cb 0.34 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1wwu h LEU 54 CO -0.21 0.72 0.41 -0.26 -0.34 0.00 0.00 178.44 178.76 1wwu h PHE 55 N -0.66 0.00 0.00 1.25 0.04 -1.14 0.33 116.94 116.76 1wwu h PHE 55 Ca -0.00 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.75 1wwu h PHE 55 Cb 0.72 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.87 1wwu h PHE 55 CO 0.17 0.00 -0.09 1.03 -0.60 0.00 0.00 178.31 178.82 1wwu h SER 56 N 0.00 0.00 -3.14 2.17 0.87 -1.17 -3.41 113.55 108.86 1wwu h SER 56 Ca 0.22 0.00 -0.57 0.00 -1.23 0.00 0.00 61.79 60.20 1wwu h SER 56 Cb 1.03 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.93 1wwu h SER 56 CO -0.00 0.09 0.87 -0.76 -0.53 0.00 0.00 176.83 176.49 1wwu s LEU 57 N -7.02 4.02 0.67 2.23 1.43 0.12 -5.03 118.68 115.09 1wwu s LEU 57 Ca -0.03 1.29 -0.07 0.00 -1.03 0.00 0.00 54.13 54.29 1wwu s LEU 57 Cb 0.13 -3.54 0.04 0.00 0.03 0.00 0.00 46.19 42.84 1wwu s LEU 57 CO 0.56 -0.84 0.98 0.54 0.23 0.00 0.00 176.35 177.83 1wwu s ASN 58 N 1.78 5.13 0.16 2.29 2.20 -1.26 -4.66 114.94 120.58 1wwu s ASN 58 Ca 0.49 0.60 -0.30 0.00 -0.94 0.00 0.00 52.86 52.70 1wwu s ASN 58 Cb -0.15 -1.38 -0.05 0.00 -2.00 0.00 0.00 41.25 37.67 1wwu s ASN 58 CO 0.14 -1.39 1.54 0.50 -2.94 0.00 0.00 177.10 174.95 1wwu h LYS 59 N -0.46 -0.02 -0.81 3.55 3.64 -1.95 0.56 116.57 121.08 1wwu h LYS 59 Ca -0.45 0.00 0.16 0.00 -1.27 0.00 0.00 60.65 59.10 1wwu h LYS 59 Cb 1.29 0.00 -0.10 0.00 -0.41 0.00 0.00 32.23 33.01 1wwu h LYS 59 CO 0.61 -0.01 0.34 1.05 -2.27 0.00 0.00 179.45 179.17 1wwu h GLU 60 N -0.02 0.44 0.86 1.90 4.11 -1.98 -0.28 114.58 119.61 1wwu h GLU 60 Ca 0.17 -0.03 -0.04 0.00 0.07 0.00 0.00 59.36 59.53 1wwu h GLU 60 Cb 0.43 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 29.59 1wwu h GLU 60 CO -0.93 0.29 -0.41 0.93 0.07 0.00 0.00 179.01 178.96 1wwu h GLU 61 N 0.46 -1.11 -0.60 1.06 4.39 -0.39 -1.44 114.58 116.96 1wwu h GLU 61 Ca 0.46 0.08 0.12 0.00 0.34 0.00 0.00 59.36 60.35 1wwu h GLU 61 Cb 0.74 0.25 -0.12 0.00 -0.10 0.00 0.00 28.75 29.53 1wwu h GLU 61 CO -0.44 -0.74 -0.20 -0.07 -1.16 0.00 0.00 179.01 176.41 1wwu h LEU 62 N -1.27 -0.72 -2.37 1.33 3.38 -0.20 0.69 115.31 116.15 1wwu h LEU 62 Ca -0.12 0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 1wwu h LEU 62 Cb 0.88 0.43 -0.00 0.00 0.09 0.00 0.00 40.66 42.06 1wwu h LEU 62 CO 0.19 -0.24 -0.03 0.11 0.09 0.00 0.00 178.44 178.57 1wwu h LYS 63 N -0.05 0.00 -0.62 1.13 1.57 -1.04 0.21 116.57 117.77 1wwu h LYS 63 Ca 0.28 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 59.11 1wwu h LYS 63 Cb 0.48 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.74 1wwu h LYS 63 CO -0.64 0.03 0.33 -0.22 -0.57 0.00 0.00 179.45 178.38 1wwu h LYS 64 N 0.00 0.60 0.00 3.15 1.63 0.16 -0.29 116.57 121.82 1wwu h LYS 64 Ca -0.00 -0.04 -0.23 0.00 -0.85 0.00 0.00 60.65 59.54 1wwu h LYS 64 Cb 0.07 -0.14 -0.03 0.00 -0.60 0.00 0.00 32.23 31.54 1wwu h LYS 64 CO 0.00 0.40 -1.73 0.28 -3.45 0.00 0.00 179.45 174.95 1wwu n VAL 65 N -4.82 1.51 -0.20 2.00 0.31 -0.89 -4.56 118.33 111.68 1wwu n VAL 65 Ca 0.07 -0.11 0.00 0.00 -0.01 0.00 0.00 64.34 64.29 1wwu n VAL 65 Cb 0.16 -2.12 0.11 0.00 -0.91 0.00 0.00 33.84 31.08 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 -1.31 1.37 0.13 0.00 0.00 -0.12 -4.00 105.19 101.27 1wwu n GLY 67 Ca 0.09 -0.55 -0.22 0.00 0.00 0.00 0.00 46.02 45.33 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 0.41 -0.77 1.61 4.39 -1.91 -3.33 114.58 114.99 1wwu h GLU 68 Ca 0.00 -0.70 -0.03 0.00 0.34 0.00 0.00 59.36 58.96 1wwu h GLU 68 Cb 0.00 0.26 -0.04 0.00 -0.10 0.00 0.00 28.75 28.88 1wwu h GLU 68 CO 0.00 1.34 0.34 1.49 -1.16 0.00 0.00 179.01 181.02 1wwu h GLU 69 N -0.13 1.12 -0.98 2.33 4.57 -1.95 -3.09 114.58 116.45 1wwu h GLU 69 Ca -0.20 -0.17 0.16 0.00 -1.18 0.00 0.00 59.36 57.96 1wwu h GLU 69 Cb 1.89 -0.20 -0.16 0.00 -0.16 0.00 0.00 28.75 30.13 1wwu h GLU 69 CO 0.21 0.88 -0.38 0.78 -1.18 0.00 0.00 179.01 179.32 1wwu h GLY 70 N 1.14 0.12 -0.99 1.92 0.00 -1.76 0.49 103.07 103.99 1wwu h GLY 70 Ca 0.26 0.50 0.38 0.00 0.00 0.00 0.00 47.33 48.47 1wwu h GLY 70 CO -0.03 -0.22 0.39 -2.08 0.00 0.00 0.00 176.54 174.60 1wwu h VAL 71 N -0.01 0.01 -0.04 4.60 2.07 -1.71 0.49 116.25 121.65 1wwu h VAL 71 Ca 0.35 -0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.81 1wwu h VAL 71 Cb 0.61 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.38 1wwu h VAL 71 CO -0.98 0.00 -0.20 -0.09 0.02 0.00 0.00 177.57 176.32 1wwu h ARG 72 N 0.01 0.21 -0.59 1.57 2.43 -0.22 -3.08 114.38 114.71 1wwu h ARG 72 Ca 0.78 -0.17 0.11 0.00 -0.81 0.00 0.00 59.98 59.88 1wwu h ARG 72 Cb 1.95 0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 31.45 1wwu h ARG 72 CO -0.82 0.82 0.12 0.28 -1.51 0.00 0.00 179.97 178.87 1wwu h VAL 73 N -0.34 0.65 -0.85 0.20 2.07 0.45 -0.53 116.25 117.89 1wwu h VAL 73 Ca -0.01 -0.09 0.04 0.00 0.82 0.00 0.00 66.70 67.46 1wwu h VAL 73 Cb 0.85 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 30.94 1wwu h VAL 73 CO 0.04 0.05 0.54 0.22 0.02 0.00 0.00 177.57 178.44 1wwu h TYR 74 N 0.26 1.02 0.00 1.57 3.20 -1.03 0.43 116.97 122.42 1wwu h TYR 74 Ca 0.31 0.03 -0.06 0.00 3.14 0.00 0.00 58.73 62.14 1wwu h TYR 74 Cb 0.45 -0.34 -0.01 0.00 1.54 0.00 0.00 36.73 38.38 1wwu h TYR 74 CO -0.25 0.57 -0.29 1.03 -1.64 0.00 0.00 178.16 177.58 1wwu h SER 75 N 1.04 0.00 0.85 -2.11 0.87 -1.07 0.13 113.55 113.27 1wwu h SER 75 Ca 0.35 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.72 1wwu h SER 75 Cb 0.05 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 61.98 1wwu h SER 75 CO -0.13 0.29 -1.24 1.56 -0.53 0.00 0.00 176.83 176.78 1wwu h GLN 76 N 0.00 0.00 0.07 2.24 1.08 0.15 -3.21 115.11 115.44 1wwu h GLN 76 Ca -0.00 0.00 -0.12 0.00 -1.45 0.00 0.00 58.65 57.08 1wwu h GLN 76 Cb 0.57 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 28.01 1wwu h GLN 76 CO 0.04 0.48 -0.56 -0.07 -0.95 0.00 0.00 178.83 177.77 1wwu h LEU 77 N 0.00 0.23 -1.62 1.46 3.38 0.15 -3.00 115.31 115.90 1wwu h LEU 77 Ca -0.14 -0.94 0.01 0.00 0.09 0.00 0.00 57.88 56.91 1wwu h LEU 77 Cb 1.67 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 42.33 1wwu h LEU 77 CO 0.07 1.26 0.27 0.00 0.09 0.00 0.00 178.44 180.12 1wwu h THR 78 N -0.67 1.08 -0.24 0.22 1.03 -0.91 0.22 112.91 113.64 1wwu h THR 78 Ca -0.11 -0.18 -0.19 0.00 -0.01 0.00 0.00 66.41 65.93 1wwu h THR 78 Cb 1.36 0.53 0.00 0.00 -1.07 0.00 0.00 68.15 68.97 1wwu h THR 78 CO 0.06 0.09 -0.58 0.00 -0.01 0.00 0.00 175.52 175.08 1wwu h MET 79 N 0.51 0.81 0.00 0.00 -0.00 -1.66 -2.70 114.93 111.89 1wwu h MET 79 Ca 0.15 -0.55 -0.14 0.00 -0.00 0.00 0.00 59.70 59.16 1wwu h MET 79 Cb -0.01 0.08 -0.02 0.00 -0.00 0.00 0.00 31.60 31.65 1wwu h MET 79 CO -0.03 1.18 -0.65 0.37 -0.00 0.00 0.00 176.91 177.78 1wwu h GLN 80 N 0.57 0.00 -0.16 -0.10 4.15 -1.24 -3.04 115.11 115.28 1wwu h GLN 80 Ca -0.00 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.38 1wwu h GLN 80 Cb 1.19 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.88 1wwu h GLN 80 CO 0.13 0.65 -0.03 0.87 -1.93 0.00 0.00 178.83 178.51 1wwu h LYS 81 N 0.00 0.30 0.00 1.69 1.57 -0.55 -1.44 116.57 118.14 1wwu h LYS 81 Ca -0.01 -0.11 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1wwu h LYS 81 Cb 1.22 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 33.50 1wwu h LYS 81 CO 0.08 0.57 -0.13 0.00 -0.57 0.00 0.00 179.45 179.40 1wwu h ALA 82 N 0.73 1.38 0.02 3.86 0.00 -1.51 -2.69 119.26 121.05 1wwu h ALA 82 Ca 0.04 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 1wwu h ALA 82 Cb 0.45 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.22 1wwu h ALA 82 CO 0.01 0.16 -0.27 0.35 0.00 0.00 0.00 179.25 179.51 1wwu h PHE 83 N 0.00 0.24 -0.90 0.00 3.57 -1.39 -3.29 116.94 115.17 1wwu h PHE 83 Ca -0.00 -0.14 0.11 0.00 3.53 0.00 0.00 57.97 61.46 1wwu h PHE 83 Cb 0.32 -0.02 -0.07 0.00 2.79 0.00 0.00 35.95 38.97 1wwu h PHE 83 CO 0.00 0.99 0.58 -0.07 -2.23 0.00 0.00 178.31 177.58 1wwu h LEU 84 N -0.58 0.79 -2.01 0.59 3.38 -1.06 0.24 115.31 116.65 1wwu h LEU 84 Ca -0.04 0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1wwu h LEU 84 Cb 1.08 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.70 1wwu h LEU 84 CO 0.05 0.45 0.00 -0.33 0.09 0.00 0.00 178.44 178.70 1wwu h GLU 85 N 0.86 0.00 -0.67 1.13 5.08 -1.56 -1.92 114.58 117.50 1wwu h GLU 85 Ca 0.43 0.00 -0.44 0.00 -1.00 0.00 0.00 59.36 58.35 1wwu h GLU 85 Cb 0.47 0.00 -0.27 0.00 0.50 0.00 0.00 28.75 29.46 1wwu h GLU 85 CO -0.19 0.00 -0.04 1.63 -1.00 0.00 0.00 179.01 179.41 1wwu n LYS 86 N -2.81 2.62 -0.02 2.33 5.02 0.84 -4.47 118.16 121.67 1wwu n LYS 86 Ca -0.01 -3.52 0.01 0.00 -2.02 0.00 0.00 58.31 52.77 1wwu n LYS 86 Cb 0.14 -2.10 -0.08 0.00 -0.02 0.00 0.00 35.03 32.97 1wwu n LYS 86 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1wwu n GLN 87 N -0.95 1.15 -3.52 1.97 6.02 -0.72 -4.97 117.38 116.36 1wwu n GLN 87 Ca 0.46 -0.06 -0.36 0.00 -0.01 0.00 0.00 57.00 57.02 1wwu n GLN 87 Cb 0.96 -1.26 -0.07 0.00 1.02 0.00 0.00 30.24 30.89 1wwu n GLN 87 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 177.06 177.19 1wwu s GLN 88 N -2.56 4.26 0.28 -1.09 -2.07 -1.26 -5.06 119.66 112.15 1wwu s GLN 88 Ca -0.04 0.10 -0.17 0.00 -1.82 0.00 0.00 55.36 53.43 1wwu s GLN 88 Cb 0.05 -3.43 0.01 0.00 -1.09 0.00 0.00 33.01 28.55 1wwu s GLN 88 CO 0.44 0.22 0.63 -1.54 -1.32 0.00 0.00 175.29 173.72 1wwu s SER 89 N 0.52 -0.13 0.00 12.60 1.04 -1.26 -5.11 113.70 121.36 1wwu s SER 89 Ca 0.17 -0.80 0.00 0.00 0.48 0.00 0.00 55.95 55.79 1wwu s SER 89 Cb -0.13 0.68 0.00 0.00 0.10 0.00 0.00 66.02 66.67 1wwu s SER 89 CO 0.04 -1.30 0.00 0.61 0.98 0.00 0.00 173.24 173.57 1wwu n GLY 90 N -0.44 -2.07 3.43 7.32 0.00 -1.26 -5.14 105.19 107.03 1wwu n GLY 90 Ca -0.03 -1.18 -0.40 0.00 0.00 0.00 0.00 46.02 44.41 1wwu n GLY 90 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wwu n SER 91 N 1.77 -1.27 -4.76 1.61 2.88 -1.26 -4.89 113.62 107.70 1wwu n SER 91 Ca 0.00 0.82 -0.37 0.00 -1.33 0.00 0.00 58.87 57.99 1wwu n SER 91 Cb 0.00 -1.10 0.01 0.00 -0.75 0.00 0.00 64.21 62.37 1wwu n SER 91 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 1wwu s GLU 92 N -1.69 3.47 -0.01 -1.46 8.01 -1.19 -4.96 118.70 120.87 1wwu s GLU 92 Ca 0.64 1.85 -0.00 0.00 0.01 0.00 0.00 54.97 57.47 1wwu s GLU 92 Cb -0.53 -2.26 -0.00 0.00 -4.31 0.00 0.00 34.13 27.03 1wwu s GLU 92 CO 0.58 -0.81 -0.01 1.28 0.01 0.00 0.00 175.26 176.31 1wwu n LEU 93 N -0.86 1.08 0.15 1.80 4.77 -1.26 -4.74 117.00 117.93 1wwu n LEU 93 Ca 0.09 0.01 -0.06 0.00 -0.03 0.00 0.00 56.01 56.02 1wwu n LEU 93 Cb 0.48 -0.02 -0.03 0.00 -2.33 0.00 0.00 43.42 41.52 1wwu n LEU 93 CO 0.47 0.19 0.34 -1.28 -1.33 0.00 0.00 177.39 175.78 1wwu h SER 94 N -0.02 -0.34 -2.93 -1.43 0.87 -1.96 -3.45 113.55 104.28 1wwu h SER 94 Ca -0.02 0.01 -0.59 0.00 -1.23 0.00 0.00 61.79 59.97 1wwu h SER 94 Cb 1.02 0.09 0.15 0.00 -0.44 0.00 0.00 62.40 63.22 1wwu h SER 94 CO -0.01 -0.17 -0.08 0.61 -0.53 0.00 0.00 176.83 176.65 1wwu n GLY 95 N -0.21 -0.76 0.16 5.77 0.00 -1.26 -4.86 105.19 104.03 1wwu n GLY 95 Ca -0.05 0.02 0.13 0.00 0.00 0.00 0.00 46.02 46.12 1wwu n GLY 95 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu h PRO 96 N 0.97 0.00 -6.60 1.61 0.13 -1.97 -3.45 132.00 122.69 1wwu h PRO 96 Ca -0.44 0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.10 1wwu h PRO 96 Cb 1.37 0.00 0.09 0.00 0.13 0.00 0.00 31.00 32.59 1wwu h PRO 96 CO 0.53 0.00 0.51 0.45 -0.23 0.00 0.00 178.00 179.26 1wwu n SER 97 N -2.40 2.51 -4.65 1.44 2.88 -1.26 -4.92 113.62 107.22 1wwu n SER 97 Ca 0.02 1.16 -0.42 0.00 -1.33 0.00 0.00 58.87 58.31 1wwu n SER 97 Cb 0.24 -1.41 -0.04 0.00 -0.75 0.00 0.00 64.21 62.24 1wwu n SER 97 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wwu s SER 98 N 0.02 6.82 0.00 -3.46 0.01 -1.26 -4.85 113.70 110.98 1wwu s SER 98 Ca 0.64 1.02 0.00 0.00 1.31 0.00 0.00 55.95 58.92 1wwu s SER 98 Cb -0.65 -2.42 0.00 0.00 0.21 0.00 0.00 66.02 63.16 1wwu s SER 98 CO 0.54 -0.47 0.00 0.61 0.41 0.00 0.00 173.24 174.33