#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 0.35 0.68 1.61 0.01 -1.26 -5.17 113.70 109.92 1wwu s SER 2 Ca 0.00 -0.41 -0.01 0.00 1.31 0.00 0.00 55.95 56.85 1wwu s SER 2 Cb 0.00 0.06 0.10 0.00 0.21 0.00 0.00 66.02 66.39 1wwu s SER 2 CO 0.00 -0.21 0.94 -0.44 0.41 0.00 0.00 173.24 173.94 1wwu s SER 3 N -1.18 4.61 0.00 2.44 0.01 -1.26 -5.07 113.70 113.25 1wwu s SER 3 Ca -0.11 -0.23 0.00 0.00 1.31 0.00 0.00 55.95 56.91 1wwu s SER 3 Cb -0.08 -0.29 0.00 0.00 0.21 0.00 0.00 66.02 65.86 1wwu s SER 3 CO -0.01 -1.66 0.00 0.61 0.41 0.00 0.00 173.24 172.59 1wwu n GLY 4 N -2.71 0.43 3.74 3.44 0.00 -1.26 -5.19 105.19 103.64 1wwu n GLY 4 Ca 0.13 0.24 -0.09 0.00 0.00 0.00 0.00 46.02 46.30 1wwu n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu s SER 5 N 0.00 0.03 0.26 1.61 0.01 -1.26 -5.19 113.70 109.16 1wwu s SER 5 Ca 0.00 -0.99 0.01 0.00 1.31 0.00 0.00 55.95 56.28 1wwu s SER 5 Cb 0.00 0.74 -0.03 0.00 0.21 0.00 0.00 66.02 66.94 1wwu s SER 5 CO 0.00 -1.43 0.24 -0.55 0.41 0.00 0.00 173.24 171.91 1wwu s SER 6 N -3.04 0.77 -0.15 2.44 0.15 -1.26 -5.18 113.70 107.44 1wwu s SER 6 Ca 0.17 -1.51 -0.34 0.00 0.70 0.00 0.00 55.95 54.97 1wwu s SER 6 Cb -0.04 0.49 0.15 0.00 -1.71 0.00 0.00 66.02 64.90 1wwu s SER 6 CO 0.11 -0.98 1.40 -0.83 1.20 0.00 0.00 173.24 174.14 1wwu s GLY 7 N -3.24 -0.40 -0.17 9.45 0.00 -1.26 -5.15 107.32 106.55 1wwu s GLY 7 Ca 0.38 1.24 -0.05 0.00 0.00 0.00 0.00 44.72 46.28 1wwu s GLY 7 CO 0.18 0.32 0.00 -0.11 0.00 0.00 0.00 173.10 173.49 1wwu s PHE 8 N -2.07 3.10 0.32 1.90 -0.71 -1.26 -5.11 117.98 114.15 1wwu s PHE 8 Ca 0.14 -0.20 0.07 0.00 -1.04 0.00 0.00 56.93 55.90 1wwu s PHE 8 Cb 0.05 -2.02 -0.02 0.00 -1.21 0.00 0.00 43.02 39.82 1wwu s PHE 8 CO -0.05 -0.00 0.39 -0.98 -1.34 0.00 0.00 175.22 173.24 1wwu s ARG 9 N 0.45 3.05 -0.48 1.99 1.70 -1.26 -5.01 118.95 119.39 1wwu s ARG 9 Ca -0.01 -1.06 -0.02 0.00 -0.47 0.00 0.00 55.73 54.17 1wwu s ARG 9 Cb -0.14 -2.72 0.21 0.00 -0.57 0.00 0.00 34.95 31.73 1wwu s ARG 9 CO 0.02 0.14 2.29 1.55 -1.08 0.00 0.00 175.30 178.21 1wwu n VAL 10 N -1.51 3.20 -0.27 4.99 3.14 -1.26 -4.64 118.33 121.97 1wwu n VAL 10 Ca -0.02 -2.60 0.05 0.00 -2.96 0.00 0.00 64.34 58.80 1wwu n VAL 10 Cb 0.58 -1.39 0.19 0.00 -1.06 0.00 0.00 33.84 32.16 1wwu n VAL 10 CO 0.00 0.00 0.00 -0.08 -6.46 0.00 0.00 176.83 170.29 1wwu h GLU 11 N 2.25 0.56 -0.84 1.45 4.81 -2.01 -1.89 114.58 118.91 1wwu h GLU 11 Ca 0.41 -0.03 0.23 0.00 -0.13 0.00 0.00 59.36 59.84 1wwu h GLU 11 Cb 0.74 -0.13 -0.16 0.00 0.63 0.00 0.00 28.75 29.84 1wwu h GLU 11 CO 1.01 0.37 0.02 -2.13 -0.73 0.00 0.00 179.01 177.56 1wwu n ARG 12 N -4.90 -0.07 -3.92 1.92 3.00 -1.26 -3.09 116.66 108.34 1wwu n ARG 12 Ca 0.14 1.25 -0.33 0.00 -0.00 0.00 0.00 57.85 58.92 1wwu n ARG 12 Cb 0.37 -1.99 -0.14 0.00 0.00 0.00 0.00 32.46 30.70 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.63 176.51 1wwu s SER 13 N -5.00 4.91 -0.09 6.15 0.01 -0.71 -5.07 113.70 113.90 1wwu s SER 13 Ca -0.11 -2.22 -0.14 0.00 1.31 0.00 0.00 55.95 54.79 1wwu s SER 13 Cb 0.25 -1.70 0.03 0.00 0.21 0.00 0.00 66.02 64.80 1wwu s SER 13 CO 0.65 -0.42 0.35 -1.10 0.41 0.00 0.00 173.24 173.14 1wwu s GLN 14 N 0.84 0.53 1.08 12.44 -0.21 -1.18 -4.92 119.66 128.23 1wwu s GLN 14 Ca 0.11 0.23 -0.15 0.00 0.02 0.00 0.00 55.36 55.57 1wwu s GLN 14 Cb -0.21 0.25 0.23 0.00 1.00 0.00 0.00 33.01 34.28 1wwu s GLN 14 CO -0.06 -0.11 1.10 -1.25 -2.12 0.00 0.00 175.29 172.85 1wwu s PRO 15 N -0.43 -0.21 0.03 2.91 0.04 -1.26 -5.04 135.00 131.04 1wwu s PRO 15 Ca -0.05 0.29 -0.01 0.00 0.04 0.00 0.00 61.00 61.27 1wwu s PRO 15 Cb -0.04 -1.68 -0.01 0.00 0.04 0.00 0.00 34.50 32.82 1wwu s PRO 15 CO 0.02 -3.11 -0.02 0.00 0.04 0.00 0.00 177.00 173.92 1wwu n ALA 16 N -4.40 2.87 -3.15 8.56 0.00 -1.26 -5.08 120.51 118.04 1wwu n ALA 16 Ca 0.08 -0.06 0.06 0.00 0.00 0.00 0.00 53.44 53.51 1wwu n ALA 16 Cb 0.58 0.35 -0.02 0.00 0.00 0.00 0.00 19.45 20.37 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 -5.59 -0.35 -0.08 0.00 0.15 -1.26 -5.14 113.70 101.43 1wwu s SER 17 Ca -0.02 0.20 -0.16 0.00 0.70 0.00 0.00 55.95 56.67 1wwu s SER 17 Cb 0.01 1.29 -0.05 0.00 -1.71 0.00 0.00 66.02 65.55 1wwu s SER 17 CO 0.03 -0.06 0.42 -1.10 1.20 0.00 0.00 173.24 173.73 1wwu s GLN 18 N 2.96 4.17 -0.12 5.44 -1.52 -1.26 -5.04 119.66 124.30 1wwu s GLN 18 Ca -0.01 0.37 -0.29 0.00 -1.95 0.00 0.00 55.36 53.48 1wwu s GLN 18 Cb -0.09 -3.36 -0.04 0.00 -0.22 0.00 0.00 33.01 29.31 1wwu s GLN 18 CO -0.11 0.37 1.54 -1.25 -0.25 0.00 0.00 175.29 175.59 1wwu s PRO 19 N -0.03 4.11 -0.12 2.91 0.04 -1.26 -4.98 135.00 135.67 1wwu s PRO 19 Ca 0.23 1.93 0.02 0.00 0.04 0.00 0.00 61.00 63.23 1wwu s PRO 19 Cb -0.15 -3.94 0.01 0.00 0.04 0.00 0.00 34.50 30.46 1wwu s PRO 19 CO 0.10 -0.91 -0.20 -1.17 0.04 0.00 0.00 177.00 174.87 1wwu s LEU 20 N 4.15 1.96 0.33 -3.56 1.98 -1.26 -4.99 118.68 117.30 1wwu s LEU 20 Ca 0.68 -0.53 0.01 0.00 -2.89 0.00 0.00 54.13 51.40 1wwu s LEU 20 Cb -0.28 -1.31 -0.01 0.00 0.66 0.00 0.00 46.19 45.25 1wwu s LEU 20 CO 0.25 0.07 0.39 0.42 -1.89 0.00 0.00 176.35 175.59 1wwu s THR 21 N 0.82 0.00 -0.01 3.68 -4.23 -1.26 -5.03 115.64 109.61 1wwu s THR 21 Ca -0.08 -1.75 0.21 0.00 -1.18 0.00 0.00 61.69 58.88 1wwu s THR 21 Cb -0.16 -2.58 0.19 0.00 1.34 0.00 0.00 72.50 71.30 1wwu s THR 21 CO -0.01 0.00 1.69 1.88 -0.54 0.00 0.00 174.62 177.65 1wwu h TYR 22 N 2.14 0.00 0.00 3.99 -1.99 -1.99 -2.82 116.97 116.30 1wwu h TYR 22 Ca -0.27 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.46 1wwu h TYR 22 Cb 1.24 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.97 1wwu h TYR 22 CO 1.52 0.29 0.00 -1.91 -0.00 0.00 0.00 178.16 178.05 1wwu n GLU 23 N -3.31 0.42 -3.24 4.88 2.13 -1.26 -4.05 120.64 116.20 1wwu n GLU 23 Ca 0.01 0.04 -0.39 0.00 0.66 0.00 0.00 57.16 57.49 1wwu n GLU 23 Cb 0.53 -1.50 -0.06 0.00 0.27 0.00 0.00 31.44 30.68 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 -2.50 7.02 0.63 4.31 0.01 -1.07 -4.99 113.70 117.12 1wwu s SER 24 Ca 0.26 1.22 0.00 0.00 1.31 0.00 0.00 55.95 58.73 1wwu s SER 24 Cb 0.17 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 64.04 1wwu s SER 24 CO 0.37 0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.83 1wwu n GLY 25 N 2.05 -0.50 0.26 3.44 0.00 -1.26 -0.41 105.19 108.77 1wwu n GLY 25 Ca -0.09 -1.74 0.14 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 -0.26 1.61 0.13 -1.88 -1.98 132.00 129.62 1wwu h PRO 26 Ca 0.00 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 65.01 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 0.10 -0.33 -0.44 -0.23 0.00 0.00 178.00 177.10 1wwu h ASP 27 N 0.00 0.57 0.16 1.44 3.32 -1.88 -2.82 116.42 117.22 1wwu h ASP 27 Ca -0.00 -0.23 -0.36 0.00 0.02 0.00 0.00 57.03 56.46 1wwu h ASP 27 Cb 0.56 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.95 1wwu h ASP 27 CO 0.01 0.86 -1.86 -0.33 -1.72 0.00 0.00 179.24 176.21 1wwu h GLU 28 N 0.47 0.34 -0.84 3.56 4.39 -1.87 -3.32 114.58 117.31 1wwu h GLU 28 Ca 0.05 -0.59 0.16 0.00 0.34 0.00 0.00 59.36 59.33 1wwu h GLU 28 Cb 0.80 0.22 -0.06 0.00 -0.10 0.00 0.00 28.75 29.61 1wwu h GLU 28 CO 0.07 1.28 0.55 0.28 -1.16 0.00 0.00 179.01 180.03 1wwu h VAL 29 N 0.09 0.77 -0.04 3.13 2.07 -1.39 0.18 116.25 121.06 1wwu h VAL 29 Ca -0.38 -0.17 -0.14 0.00 0.82 0.00 0.00 66.70 66.84 1wwu h VAL 29 Cb 2.08 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 32.07 1wwu h VAL 29 CO 0.14 0.09 -0.61 -0.09 0.02 0.00 0.00 177.57 177.12 1wwu h ARG 30 N 0.48 0.14 -0.06 1.57 1.12 -1.63 -3.10 114.38 112.90 1wwu h ARG 30 Ca 0.42 -0.10 -0.17 0.00 -1.11 0.00 0.00 59.98 59.02 1wwu h ARG 30 Cb 0.92 0.02 0.01 0.00 -0.01 0.00 0.00 29.97 30.90 1wwu h ARG 30 CO -0.16 0.71 -0.64 0.00 -3.11 0.00 0.00 179.97 176.76 1wwu h ALA 31 N 1.27 0.16 -0.51 2.80 0.00 -0.83 -3.01 119.26 119.14 1wwu h ALA 31 Ca -0.01 -0.56 0.08 0.00 0.00 0.00 0.00 54.91 54.42 1wwu h ALA 31 Cb 1.10 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 18.84 1wwu h ALA 31 CO 0.09 0.45 0.12 2.35 0.00 0.00 0.00 179.25 182.26 1wwu h TRP 32 N 0.14 0.21 0.49 0.00 7.01 -1.05 -1.81 115.95 120.93 1wwu h TRP 32 Ca -0.06 0.03 -0.02 0.00 2.11 0.00 0.00 58.89 60.94 1wwu h TRP 32 Cb 1.31 -0.01 0.00 0.00 -2.10 0.00 0.00 29.16 28.36 1wwu h TRP 32 CO 0.12 0.02 -0.24 -0.07 -2.79 0.00 0.00 178.44 175.48 1wwu h LEU 33 N 0.27 -0.56 -1.07 0.65 3.38 -1.61 -2.65 115.31 113.72 1wwu h LEU 33 Ca 0.26 0.01 0.28 0.00 0.09 0.00 0.00 57.88 58.51 1wwu h LEU 33 Cb 0.33 0.15 -0.13 0.00 0.09 0.00 0.00 40.66 41.10 1wwu h LEU 33 CO -0.32 -0.38 0.61 -0.33 0.09 0.00 0.00 178.44 178.11 1wwu h GLU 34 N -0.69 0.45 -0.91 1.13 4.39 -1.33 0.46 114.58 118.08 1wwu h GLU 34 Ca -0.07 -0.03 0.07 0.00 0.34 0.00 0.00 59.36 59.67 1wwu h GLU 34 Cb 0.52 -0.10 -0.06 0.00 -0.10 0.00 0.00 28.75 29.01 1wwu h GLU 34 CO 0.11 0.29 0.59 0.00 -1.16 0.00 0.00 179.01 178.85 1wwu h ALA 35 N 1.75 1.52 0.00 3.43 0.00 -0.97 -0.43 119.26 124.55 1wwu h ALA 35 Ca 0.67 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.50 1wwu h ALA 35 Cb 1.46 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.97 1wwu h ALA 35 CO -0.49 0.34 -0.27 0.87 0.00 0.00 0.00 179.25 179.70 1wwu h LYS 36 N 1.03 0.00 -4.46 0.00 1.79 -0.03 -3.45 116.57 111.44 1wwu h LYS 36 Ca 0.39 0.00 -0.23 0.00 -2.18 0.00 0.00 60.65 58.64 1wwu h LYS 36 Cb 0.21 0.00 0.11 0.00 -1.58 0.00 0.00 32.23 30.98 1wwu h LYS 36 CO -0.15 0.27 -0.52 0.00 -1.08 0.00 0.00 179.45 177.97 1wwu n ALA 37 N -2.20 -1.35 -0.22 3.86 0.00 -0.17 -5.00 120.51 115.44 1wwu n ALA 37 Ca 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1wwu n ALA 37 Cb 0.55 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 18.10 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 -3.54 0.00 3.72 -1.26 -5.04 117.46 108.17 1wwu n PHE 38 Ca -0.19 0.00 -0.09 0.00 -0.05 0.00 0.00 57.45 57.12 1wwu n PHE 38 Cb 0.61 -0.39 -0.03 0.00 -0.94 0.00 0.00 39.48 38.73 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 -2.35 -0.36 0.00 4.37 0.01 -1.26 -4.98 113.70 109.12 1wwu s SER 39 Ca 0.00 0.18 0.15 0.00 1.31 0.00 0.00 55.95 57.59 1wwu s SER 39 Cb 0.00 0.34 0.71 0.00 0.21 0.00 0.00 66.02 67.28 1wwu s SER 39 CO 0.00 -0.49 1.42 -0.81 0.41 0.00 0.00 173.24 173.78 1wwu n PRO 40 N 0.19 0.15 -0.09 12.44 -0.04 -1.26 -2.19 135.00 144.19 1wwu n PRO 40 Ca -0.09 0.18 -0.20 0.00 -0.04 0.00 0.00 63.50 63.35 1wwu n PRO 40 Cb 0.60 -1.50 -0.12 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 -1.35 0.67 0.06 0.54 0.63 -1.26 -3.82 116.66 112.13 1wwu n ARG 41 Ca 0.06 0.21 -0.06 0.00 -0.92 0.00 0.00 57.85 57.14 1wwu n ARG 41 Cb 0.13 -1.58 0.12 0.00 0.45 0.00 0.00 32.46 31.59 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 -0.12 1.35 -0.16 5.15 -0.00 -1.85 0.63 117.51 122.50 1wwu h ILE 42 Ca -0.54 -1.82 -0.13 0.00 -0.00 0.00 0.00 64.86 62.37 1wwu h ILE 42 Cb 1.88 1.85 -0.01 0.00 -0.00 0.00 0.00 36.82 40.55 1wwu h ILE 42 CO -0.08 0.55 -0.46 0.58 -0.00 0.00 0.00 178.15 178.74 1wwu h VAL 43 N 0.26 1.32 0.04 0.16 2.07 -1.64 0.39 116.25 118.85 1wwu h VAL 43 Ca 0.01 -1.65 -0.27 0.00 0.82 0.00 0.00 66.70 65.61 1wwu h VAL 43 Cb 1.03 1.69 -0.03 0.00 -1.52 0.00 0.00 31.29 32.47 1wwu h VAL 43 CO 0.09 0.50 -1.38 -0.33 0.02 0.00 0.00 177.57 176.47 1wwu h GLU 44 N 0.33 0.09 0.12 1.57 4.39 -1.63 0.20 114.58 119.65 1wwu h GLU 44 Ca 0.02 -0.15 -0.28 0.00 0.34 0.00 0.00 59.36 59.29 1wwu h GLU 44 Cb 0.93 0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.64 1wwu h GLU 44 CO 0.08 0.90 -1.28 -0.91 -1.16 0.00 0.00 179.01 176.64 1wwu h ASN 45 N 0.02 0.39 0.09 1.42 2.35 -0.82 -3.32 115.58 115.71 1wwu h ASN 45 Ca -0.17 -0.44 0.00 0.00 -0.55 0.00 0.00 56.30 55.15 1wwu h ASN 45 Cb 1.92 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 40.17 1wwu h ASN 45 CO 0.13 1.35 -1.17 0.18 -1.65 0.00 0.00 177.43 176.27 1wwu n LEU 46 N -3.50 0.72 0.00 1.61 4.77 0.14 -4.16 117.00 116.58 1wwu n LEU 46 Ca -0.09 -0.30 0.06 0.00 -0.03 0.00 0.00 56.01 55.64 1wwu n LEU 46 Cb 1.02 -0.03 0.33 0.00 -2.33 0.00 0.00 43.42 42.42 1wwu n LEU 46 CO 0.53 0.16 0.68 0.61 -1.33 0.00 0.00 177.39 178.05 1wwu n GLY 47 N 1.43 -0.92 0.00 -0.72 0.00 0.71 -2.83 105.19 102.86 1wwu n GLY 47 Ca 0.02 -0.07 0.05 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.69 0.00 -3.29 -0.61 -6.64 -1.26 -4.46 119.36 102.41 1wwu n ILE 48 Ca 0.08 -0.25 -0.31 0.00 -1.77 0.00 0.00 62.75 60.50 1wwu n ILE 48 Cb 0.04 0.58 -0.05 0.00 -1.44 0.00 0.00 39.64 38.76 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 -3.20 4.10 1.04 7.28 1.43 -1.13 -4.81 118.68 123.38 1wwu s LEU 49 Ca -0.01 1.00 -0.17 0.00 -1.03 0.00 0.00 54.13 53.93 1wwu s LEU 49 Cb 0.07 -3.79 0.22 0.00 0.03 0.00 0.00 46.19 42.72 1wwu s LEU 49 CO 0.43 -0.15 1.25 0.42 0.23 0.00 0.00 176.35 178.53 1wwu s THR 50 N -1.94 1.87 0.12 5.49 -4.23 -1.26 -4.00 115.64 111.68 1wwu s THR 50 Ca 0.49 0.00 -0.34 0.00 -1.18 0.00 0.00 61.69 60.66 1wwu s THR 50 Cb -0.11 -2.83 -0.13 0.00 1.34 0.00 0.00 72.50 70.78 1wwu s THR 50 CO 0.22 0.00 1.55 1.23 -0.54 0.00 0.00 174.62 177.09 1wwu h GLY 51 N -1.93 -1.09 0.68 3.99 0.00 -0.90 -1.06 103.07 102.76 1wwu h GLY 51 Ca -0.45 0.69 -0.04 0.00 0.00 0.00 0.00 47.33 47.53 1wwu h GLY 51 CO 0.38 -0.19 -0.10 -0.56 0.00 0.00 0.00 176.54 176.07 1wwu h PRO 52 N -0.58 0.25 -1.10 4.80 0.13 -1.82 -3.01 132.00 130.68 1wwu h PRO 52 Ca 0.03 -0.13 0.31 0.00 -0.87 0.00 0.00 66.00 65.34 1wwu h PRO 52 Cb 0.68 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 31.71 1wwu h PRO 52 CO -0.45 0.67 0.70 1.96 -0.23 0.00 0.00 178.00 180.65 1wwu h GLN 53 N -0.15 0.32 0.19 0.86 4.20 -1.88 0.47 115.11 119.11 1wwu h GLN 53 Ca 0.02 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1wwu h GLN 53 Cb 0.62 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.33 1wwu h GLN 53 CO 0.03 0.21 -0.09 1.25 -0.67 0.00 0.00 178.83 179.55 1wwu h LEU 54 N 0.33 -0.22 -2.00 1.46 5.85 -1.15 -3.18 115.31 116.39 1wwu h LEU 54 Ca 0.66 -0.31 0.19 0.00 0.84 0.00 0.00 57.88 59.26 1wwu h LEU 54 Cb 1.75 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 42.81 1wwu h LEU 54 CO -0.36 0.30 0.48 -0.26 -0.34 0.00 0.00 178.44 178.25 1wwu h PHE 55 N -0.85 0.00 0.00 1.25 0.04 -1.03 0.29 116.94 116.64 1wwu h PHE 55 Ca -0.03 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.74 1wwu h PHE 55 Cb 0.52 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.67 1wwu h PHE 55 CO 0.07 0.00 -0.01 1.03 -0.60 0.00 0.00 178.31 178.80 1wwu h SER 56 N 0.00 0.00 -3.00 2.17 0.87 -0.95 -3.40 113.55 109.24 1wwu h SER 56 Ca 0.31 0.00 -0.57 0.00 -1.23 0.00 0.00 61.79 60.30 1wwu h SER 56 Cb 1.26 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 63.18 1wwu h SER 56 CO -0.00 0.01 0.98 -0.76 -0.53 0.00 0.00 176.83 176.52 1wwu s LEU 57 N -7.46 3.99 0.83 2.23 1.43 0.10 -5.02 118.68 114.79 1wwu s LEU 57 Ca -0.05 1.45 -0.10 0.00 -1.03 0.00 0.00 54.13 54.40 1wwu s LEU 57 Cb 0.15 -3.54 0.15 0.00 0.03 0.00 0.00 46.19 42.97 1wwu s LEU 57 CO 0.53 -1.00 1.16 0.54 0.23 0.00 0.00 176.35 177.81 1wwu s ASN 58 N 2.77 3.88 0.14 2.29 2.20 -1.26 -4.66 114.94 120.30 1wwu s ASN 58 Ca 0.58 0.15 -0.31 0.00 -0.94 0.00 0.00 52.86 52.34 1wwu s ASN 58 Cb -0.20 -0.43 -0.07 0.00 -2.00 0.00 0.00 41.25 38.55 1wwu s ASN 58 CO 0.22 -2.22 1.55 0.50 -2.94 0.00 0.00 177.10 174.21 1wwu h LYS 59 N -1.08 -0.28 -0.39 3.55 1.63 -1.96 0.23 116.57 118.27 1wwu h LYS 59 Ca -0.42 0.02 0.08 0.00 -0.85 0.00 0.00 60.65 59.48 1wwu h LYS 59 Cb 1.26 0.06 -0.08 0.00 -0.60 0.00 0.00 32.23 32.88 1wwu h LYS 59 CO 0.44 -0.18 -0.16 1.05 -3.45 0.00 0.00 179.45 177.15 1wwu h GLU 60 N -0.29 -0.07 0.36 1.90 4.11 -1.97 0.15 114.58 118.77 1wwu h GLU 60 Ca 0.11 0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.55 1wwu h GLU 60 Cb 0.56 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.79 1wwu h GLU 60 CO -0.68 -0.05 -0.43 0.93 0.07 0.00 0.00 179.01 178.84 1wwu h GLU 61 N -0.08 -0.80 -0.65 1.06 5.08 -1.48 0.44 114.58 118.15 1wwu h GLU 61 Ca 0.19 0.05 0.14 0.00 -1.00 0.00 0.00 59.36 58.74 1wwu h GLU 61 Cb 0.37 0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.77 1wwu h GLU 61 CO -0.45 -0.53 0.44 -0.07 -1.00 0.00 0.00 179.01 177.40 1wwu h LEU 62 N -0.83 0.28 -0.01 1.33 3.38 -0.17 0.30 115.31 119.60 1wwu h LEU 62 Ca -0.03 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1wwu h LEU 62 Cb 0.75 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 1wwu h LEU 62 CO -0.11 0.15 -0.04 0.11 0.09 0.00 0.00 178.44 178.64 1wwu h LYS 63 N 0.30 0.00 -0.00 1.13 1.57 0.25 0.16 116.57 119.99 1wwu h LYS 63 Ca 0.31 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.93 1wwu h LYS 63 Cb 0.81 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.10 1wwu h LYS 63 CO -0.08 0.04 -0.76 0.87 -0.57 0.00 0.00 179.45 178.95 1wwu h LYS 64 N 0.00 0.06 0.00 3.15 1.57 0.37 -2.62 116.57 119.10 1wwu h LYS 64 Ca -0.00 -0.05 -0.18 0.00 -1.87 0.00 0.00 60.65 58.55 1wwu h LYS 64 Cb 1.03 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.33 1wwu h LYS 64 CO 0.01 0.79 -1.48 0.28 -0.57 0.00 0.00 179.45 178.47 1wwu n VAL 65 N -3.67 1.33 -0.18 0.50 0.31 -0.95 -4.65 118.33 111.02 1wwu n VAL 65 Ca -0.01 -0.05 -0.06 0.00 -0.01 0.00 0.00 64.34 64.21 1wwu n VAL 65 Cb 0.73 -2.00 0.03 0.00 -0.91 0.00 0.00 33.84 31.69 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 -1.24 1.08 0.13 0.00 0.00 -0.99 -4.20 105.19 99.98 1wwu n GLY 67 Ca 0.03 -0.72 -0.20 0.00 0.00 0.00 0.00 46.02 45.13 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 0.26 -0.39 1.61 5.08 -1.92 -3.37 114.58 115.85 1wwu h GLU 68 Ca 0.00 -0.45 -0.09 0.00 -1.00 0.00 0.00 59.36 57.82 1wwu h GLU 68 Cb 0.00 0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 1wwu h GLU 68 CO 0.00 1.17 -0.12 1.49 -1.00 0.00 0.00 179.01 180.55 1wwu h GLU 69 N 0.07 0.70 -1.00 2.33 4.57 -1.95 -3.09 114.58 116.22 1wwu h GLU 69 Ca -0.40 -0.23 0.34 0.00 -1.18 0.00 0.00 59.36 57.90 1wwu h GLU 69 Cb 2.04 -0.06 -0.18 0.00 -0.16 0.00 0.00 28.75 30.39 1wwu h GLU 69 CO 0.10 0.79 0.27 0.78 -1.18 0.00 0.00 179.01 179.78 1wwu h GLY 70 N 0.97 1.73 0.02 1.92 0.00 -1.76 0.58 103.07 106.54 1wwu h GLY 70 Ca 0.11 0.01 0.15 0.00 0.00 0.00 0.00 47.33 47.60 1wwu h GLY 70 CO 0.04 -0.65 0.21 -2.08 0.00 0.00 0.00 176.54 174.05 1wwu h VAL 71 N 0.01 0.57 -0.05 4.60 2.07 -1.77 -0.64 116.25 121.05 1wwu h VAL 71 Ca 0.72 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 68.11 1wwu h VAL 71 Cb 1.70 0.23 -0.00 0.00 -1.52 0.00 0.00 31.29 31.70 1wwu h VAL 71 CO -0.85 0.06 -0.04 -0.09 0.02 0.00 0.00 177.57 176.67 1wwu h ARG 72 N 0.31 0.11 -0.88 1.57 9.65 -0.05 -2.80 114.38 122.29 1wwu h ARG 72 Ca 0.40 -0.05 0.20 0.00 -1.10 0.00 0.00 59.98 59.43 1wwu h ARG 72 Cb 0.66 0.00 -0.11 0.00 -1.39 0.00 0.00 29.97 29.13 1wwu h ARG 72 CO -0.47 0.54 0.41 0.28 2.80 0.00 0.00 179.97 183.53 1wwu h VAL 73 N -0.32 0.56 -0.50 0.20 2.07 -0.74 0.70 116.25 118.22 1wwu h VAL 73 Ca 0.01 -0.16 -0.06 0.00 0.82 0.00 0.00 66.70 67.30 1wwu h VAL 73 Cb 0.51 0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 1wwu h VAL 73 CO 0.01 0.09 0.06 0.22 0.02 0.00 0.00 177.57 177.97 1wwu h TYR 74 N 0.47 0.90 0.00 1.57 3.20 -1.12 0.18 116.97 122.17 1wwu h TYR 74 Ca 0.53 -0.13 0.00 0.00 3.14 0.00 0.00 58.73 62.27 1wwu h TYR 74 Cb 0.93 -0.24 0.00 0.00 1.54 0.00 0.00 36.73 38.96 1wwu h TYR 74 CO -0.12 0.83 0.00 0.77 -1.64 0.00 0.00 178.16 178.00 1wwu h SER 75 N 0.71 0.00 0.04 -2.11 0.02 -0.66 -2.59 113.55 108.95 1wwu h SER 75 Ca 0.15 0.00 -0.32 0.00 -0.84 0.00 0.00 61.79 60.78 1wwu h SER 75 Cb 0.43 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.93 1wwu h SER 75 CO 0.01 0.00 -1.74 0.00 -1.14 0.00 0.00 176.83 173.96 1wwu n GLN 76 N -3.03 0.63 0.21 3.45 1.13 -0.26 -4.19 117.38 115.33 1wwu n GLN 76 Ca -0.01 0.41 -0.13 0.00 -1.94 0.00 0.00 57.00 55.33 1wwu n GLN 76 Cb 0.22 -1.69 -0.07 0.00 0.11 0.00 0.00 30.24 28.81 1wwu n GLN 76 CO 0.00 0.00 0.00 -0.07 -1.44 0.00 0.00 177.06 175.55 1wwu h LEU 77 N -0.60 -1.01 -0.84 1.08 3.38 -0.55 -2.75 115.31 114.01 1wwu h LEU 77 Ca -0.44 0.08 0.15 0.00 0.09 0.00 0.00 57.88 57.76 1wwu h LEU 77 Cb 1.61 0.34 -0.15 0.00 0.09 0.00 0.00 40.66 42.55 1wwu h LEU 77 CO -0.14 -0.48 -0.27 1.07 0.09 0.00 0.00 178.44 178.70 1wwu n THR 78 N -4.62 -0.40 -0.28 0.22 5.66 -0.99 0.17 114.28 114.04 1wwu n THR 78 Ca -0.09 1.95 0.08 0.00 -3.05 0.00 0.00 64.05 62.94 1wwu n THR 78 Cb 0.33 -2.63 0.23 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 0.45 -0.69 1.09 2.86 -1.66 0.32 114.93 117.30 1wwu h MET 79 Ca 0.34 -0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.91 1wwu h MET 79 Cb 0.55 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 32.08 1wwu h MET 79 CO -0.85 0.30 0.26 0.37 1.06 0.00 0.00 176.91 178.05 1wwu h GLN 80 N 0.46 1.04 -0.59 1.72 5.75 0.19 -2.44 115.11 121.25 1wwu h GLN 80 Ca 0.47 -0.20 0.05 0.00 -0.15 0.00 0.00 58.65 58.82 1wwu h GLN 80 Cb 0.78 -0.16 -0.03 0.00 1.07 0.00 0.00 27.48 29.13 1wwu h GLN 80 CO -0.44 0.87 0.39 0.87 -2.65 0.00 0.00 178.83 177.87 1wwu h LYS 81 N 0.98 0.61 0.00 1.69 1.57 -0.11 0.12 116.57 121.43 1wwu h LYS 81 Ca 0.23 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1wwu h LYS 81 Cb 0.23 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1wwu h LYS 81 CO -0.02 0.40 0.00 0.00 -0.57 0.00 0.00 179.45 179.27 1wwu n ALA 82 N -2.47 2.16 0.16 3.86 0.00 -0.82 -2.54 120.51 120.86 1wwu n ALA 82 Ca 0.08 -0.02 0.11 0.00 0.00 0.00 0.00 53.44 53.61 1wwu n ALA 82 Cb 0.19 -1.45 -0.05 0.00 0.00 0.00 0.00 19.45 18.14 1wwu n ALA 82 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1wwu n PHE 83 N -2.11 0.54 -0.01 0.00 7.35 0.30 -4.19 117.46 119.34 1wwu n PHE 83 Ca 0.05 0.16 -0.12 0.00 -0.76 0.00 0.00 57.45 56.78 1wwu n PHE 83 Cb 0.37 -0.72 -0.14 0.00 0.35 0.00 0.00 39.48 39.34 1wwu n PHE 83 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1wwu h LEU 84 N 0.00 0.13 -0.36 -2.13 3.38 -1.14 -3.33 115.31 111.85 1wwu h LEU 84 Ca 0.00 -0.27 0.08 0.00 0.09 0.00 0.00 57.88 57.78 1wwu h LEU 84 Cb 0.95 -0.04 -0.08 0.00 0.09 0.00 0.00 40.66 41.58 1wwu h LEU 84 CO 0.00 1.24 -0.18 1.05 0.09 0.00 0.00 178.44 180.63 1wwu h GLU 85 N 0.02 -0.12 0.00 1.13 4.11 -1.65 0.46 114.58 118.54 1wwu h GLU 85 Ca -0.31 0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.13 1wwu h GLU 85 Cb 2.01 0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.29 1wwu h GLU 85 CO 0.09 -0.08 0.00 1.63 0.07 0.00 0.00 179.01 180.72 1wwu n LYS 86 N -5.36 0.77 -2.92 1.06 4.01 -1.26 -4.43 118.16 110.03 1wwu n LYS 86 Ca 0.01 0.01 -0.20 0.00 -0.51 0.00 0.00 58.31 57.62 1wwu n LYS 86 Cb 0.27 -1.50 0.05 0.00 -0.51 0.00 0.00 35.03 33.34 1wwu n LYS 86 CO 0.00 0.00 0.00 -0.65 -1.11 0.00 0.00 177.40 175.64 1wwu s GLN 87 N -2.06 2.36 0.00 1.97 -1.52 0.16 -5.02 119.66 115.56 1wwu s GLN 87 Ca 0.37 -1.37 0.00 0.00 -1.95 0.00 0.00 55.36 52.42 1wwu s GLN 87 Cb 0.18 -2.61 0.00 0.00 -0.22 0.00 0.00 33.01 30.36 1wwu s GLN 87 CO 0.31 -0.79 0.74 1.04 -0.25 0.00 0.00 175.29 176.34 1wwu n GLN 88 N -2.24 0.00 -2.18 2.91 1.13 -1.26 -4.38 117.38 111.35 1wwu n GLN 88 Ca 0.13 0.74 -0.38 0.00 -1.94 0.00 0.00 57.00 55.55 1wwu n GLN 88 Cb 0.61 -1.15 -0.00 0.00 0.11 0.00 0.00 30.24 29.81 1wwu n GLN 88 CO 0.00 0.00 0.00 -1.12 -1.44 0.00 0.00 177.06 174.50 1wwu s SER 89 N -2.89 6.12 0.00 1.08 0.01 -1.26 -4.64 113.70 112.11 1wwu s SER 89 Ca 0.00 2.40 0.00 0.00 1.31 0.00 0.00 55.95 59.66 1wwu s SER 89 Cb 0.00 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.62 1wwu s SER 89 CO 0.00 -0.96 0.00 0.61 0.41 0.00 0.00 173.24 173.30 1wwu n GLY 90 N 0.53 -2.46 3.34 3.44 0.00 -1.26 -4.14 105.19 104.63 1wwu n GLY 90 Ca 0.07 -0.41 -0.30 0.00 0.00 0.00 0.00 46.02 45.37 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 0.00 3.16 -0.24 1.61 0.15 -1.26 -4.44 113.70 112.69 1wwu s SER 91 Ca 0.00 -0.54 -0.18 0.00 0.70 0.00 0.00 55.95 55.93 1wwu s SER 91 Cb 0.00 -0.32 0.07 0.00 -1.71 0.00 0.00 66.02 64.05 1wwu s SER 91 CO 0.00 0.28 0.61 -0.70 1.20 0.00 0.00 173.24 174.63 1wwu s GLU 92 N -1.04 0.66 -0.66 5.44 2.12 -1.26 -5.11 118.70 118.85 1wwu s GLU 92 Ca 0.11 0.97 -0.09 0.00 0.36 0.00 0.00 54.97 56.32 1wwu s GLU 92 Cb -0.10 0.22 0.17 0.00 0.26 0.00 0.00 34.13 34.68 1wwu s GLU 92 CO 0.01 -0.12 0.54 -1.17 -0.54 0.00 0.00 175.26 173.98 1wwu s LEU 93 N 0.94 5.95 0.38 2.70 2.96 -1.26 -5.05 118.68 125.30 1wwu s LEU 93 Ca -0.05 -2.54 0.04 0.00 -0.22 0.00 0.00 54.13 51.36 1wwu s LEU 93 Cb -0.05 -2.04 -0.05 0.00 0.50 0.00 0.00 46.19 44.55 1wwu s LEU 93 CO -0.08 -0.54 0.06 -0.55 -1.32 0.00 0.00 176.35 173.92 1wwu s SER 94 N 1.80 2.86 0.00 3.68 0.15 -1.26 -5.17 113.70 115.76 1wwu s SER 94 Ca 0.14 -1.48 0.00 0.00 0.70 0.00 0.00 55.95 55.31 1wwu s SER 94 Cb -0.18 0.10 0.00 0.00 -1.71 0.00 0.00 66.02 64.23 1wwu s SER 94 CO -0.05 -0.70 0.00 0.61 1.20 0.00 0.00 173.24 174.30 1wwu n GLY 95 N -0.84 4.33 3.73 9.45 0.00 -1.26 -5.08 105.19 115.51 1wwu n GLY 95 Ca -0.05 -1.97 -0.42 0.00 0.00 0.00 0.00 46.02 43.58 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 2.39 4.37 0.15 1.61 0.04 -1.26 -5.03 135.00 137.27 1wwu s PRO 96 Ca 0.00 2.04 -0.02 0.00 0.04 0.00 0.00 61.00 63.06 1wwu s PRO 96 Cb 0.00 -3.22 -0.05 0.00 0.04 0.00 0.00 34.50 31.27 1wwu s PRO 96 CO 0.00 -0.31 0.35 0.45 0.04 0.00 0.00 177.00 177.53 1wwu s SER 97 N 0.64 6.43 0.42 6.66 0.15 -1.26 -5.06 113.70 121.68 1wwu s SER 97 Ca 0.59 0.47 -0.26 0.00 0.70 0.00 0.00 55.95 57.45 1wwu s SER 97 Cb -0.36 -2.04 -0.09 0.00 -1.71 0.00 0.00 66.02 61.82 1wwu s SER 97 CO 0.35 0.04 1.44 -0.44 1.20 0.00 0.00 173.24 175.83 1wwu s SER 98 N -2.71 6.09 0.00 5.45 0.01 -1.26 -5.35 113.70 115.93 1wwu s SER 98 Ca 0.39 2.95 0.00 0.00 1.31 0.00 0.00 55.95 60.60 1wwu s SER 98 Cb -0.12 -2.66 0.00 0.00 0.21 0.00 0.00 66.02 63.45 1wwu s SER 98 CO 0.27 -1.04 0.00 0.61 0.41 0.00 0.00 173.24 173.49