#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wwu n SER 2 N 0.00 1.35 -4.21 1.61 2.88 -1.26 -5.00 113.62 108.99 1wwu n SER 2 Ca 0.00 0.23 -0.35 0.00 -1.33 0.00 0.00 58.87 57.41 1wwu n SER 2 Cb 0.00 -0.53 -0.03 0.00 -0.75 0.00 0.00 64.21 62.90 1wwu n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wwu n SER 3 N -3.88 -2.68 -4.49 -3.46 7.64 -1.26 -4.90 113.62 100.59 1wwu n SER 3 Ca -0.24 -1.03 -0.42 0.00 1.01 0.00 0.00 58.87 58.19 1wwu n SER 3 Cb 0.58 -2.69 -0.10 0.00 -1.01 0.00 0.00 64.21 60.99 1wwu n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wwu s GLY 4 N -3.47 1.98 0.41 0.23 0.00 -1.26 -5.06 107.32 100.15 1wwu s GLY 4 Ca 0.62 -1.56 0.04 0.00 0.00 0.00 0.00 44.72 43.82 1wwu s GLY 4 CO 0.93 0.85 0.06 -0.56 0.00 0.00 0.00 173.10 174.38 1wwu s SER 5 N 1.69 3.16 -0.01 1.64 0.01 -1.26 -5.17 113.70 113.76 1wwu s SER 5 Ca 0.05 -1.53 -0.29 0.00 1.31 0.00 0.00 55.95 55.49 1wwu s SER 5 Cb -0.18 0.18 0.10 0.00 0.21 0.00 0.00 66.02 66.33 1wwu s SER 5 CO 0.10 -0.73 0.98 -0.94 0.41 0.00 0.00 173.24 173.06 1wwu s SER 6 N -3.65 -0.28 -0.04 2.44 1.04 -1.26 -5.19 113.70 106.76 1wwu s SER 6 Ca 0.25 -0.07 -0.31 0.00 0.48 0.00 0.00 55.95 56.30 1wwu s SER 6 Cb 0.05 0.34 0.11 0.00 0.10 0.00 0.00 66.02 66.63 1wwu s SER 6 CO 0.13 -0.58 1.15 -0.83 0.98 0.00 0.00 173.24 174.09 1wwu s GLY 7 N -2.53 -0.35 -0.76 7.32 0.00 -1.26 -5.10 107.32 104.64 1wwu s GLY 7 Ca 0.07 0.94 -0.27 0.00 0.00 0.00 0.00 44.72 45.47 1wwu s GLY 7 CO -0.06 0.26 1.33 -1.36 0.00 0.00 0.00 173.10 173.27 1wwu s PHE 8 N -2.66 2.27 -0.44 1.90 0.08 -1.26 -4.94 117.98 112.93 1wwu s PHE 8 Ca 0.11 -0.09 0.04 0.00 0.12 0.00 0.00 56.93 57.11 1wwu s PHE 8 Cb 0.01 -4.61 0.12 0.00 -0.57 0.00 0.00 43.02 37.97 1wwu s PHE 8 CO -0.04 -2.07 0.17 0.50 -0.10 0.00 0.00 175.22 173.68 1wwu s ARG 9 N 5.73 1.70 0.23 0.44 3.00 -1.26 -5.09 118.95 123.69 1wwu s ARG 9 Ca 0.38 -2.25 -0.31 0.00 -1.00 0.00 0.00 55.73 52.55 1wwu s ARG 9 Cb -0.07 -3.16 -0.12 0.00 0.00 0.00 0.00 34.95 31.60 1wwu s ARG 9 CO 0.13 -1.04 1.68 0.14 0.00 0.00 0.00 175.30 176.20 1wwu s VAL 10 N 0.27 2.08 -0.26 7.11 -7.23 -1.26 -4.99 120.40 116.12 1wwu s VAL 10 Ca 0.14 0.06 -0.01 0.00 -1.81 0.00 0.00 61.98 60.36 1wwu s VAL 10 Cb -0.23 -3.04 0.08 0.00 0.56 0.00 0.00 36.38 33.75 1wwu s VAL 10 CO -0.04 0.01 0.05 -0.70 -0.31 0.00 0.00 175.10 174.11 1wwu s GLU 11 N 0.75 0.84 0.44 4.82 2.12 -1.26 -5.13 118.70 121.28 1wwu s GLU 11 Ca 0.72 -0.86 -0.06 0.00 0.36 0.00 0.00 54.97 55.13 1wwu s GLU 11 Cb -0.49 -2.14 -0.04 0.00 0.26 0.00 0.00 34.13 31.72 1wwu s GLU 11 CO 0.36 -0.81 0.75 -0.98 -0.54 0.00 0.00 175.26 174.03 1wwu s ARG 12 N 1.65 3.59 -0.03 4.30 1.70 -1.26 -5.10 118.95 123.80 1wwu s ARG 12 Ca 0.04 0.20 0.01 0.00 -0.47 0.00 0.00 55.73 55.51 1wwu s ARG 12 Cb -0.17 -2.42 0.03 0.00 -0.57 0.00 0.00 34.95 31.81 1wwu s ARG 12 CO -0.16 -0.11 -0.01 0.45 -1.08 0.00 0.00 175.30 174.38 1wwu s SER 13 N -3.83 0.57 -0.04 -2.89 0.15 -1.26 -5.15 113.70 101.25 1wwu s SER 13 Ca 0.47 -0.06 -0.08 0.00 0.70 0.00 0.00 55.95 56.99 1wwu s SER 13 Cb -0.10 -0.29 0.01 0.00 -1.71 0.00 0.00 66.02 63.93 1wwu s SER 13 CO 0.40 -0.09 0.19 -1.10 1.20 0.00 0.00 173.24 173.84 1wwu s GLN 14 N 0.98 0.35 0.03 5.44 -1.52 -1.26 -5.07 119.66 118.61 1wwu s GLN 14 Ca -0.10 0.02 -0.21 0.00 -1.95 0.00 0.00 55.36 53.11 1wwu s GLN 14 Cb -0.14 0.16 -0.15 0.00 -0.22 0.00 0.00 33.01 32.65 1wwu s GLN 14 CO -0.01 -0.07 1.33 -1.00 -0.25 0.00 0.00 175.29 175.29 1wwu h PRO 15 N 5.17 0.29 -1.94 2.91 0.13 -2.01 -3.47 132.00 133.08 1wwu h PRO 15 Ca -0.28 -0.16 0.04 0.00 -0.87 0.00 0.00 66.00 64.74 1wwu h PRO 15 Cb 1.19 0.01 -0.19 0.00 0.13 0.00 0.00 31.00 32.14 1wwu h PRO 15 CO 0.39 0.70 0.41 0.00 -0.23 0.00 0.00 178.00 179.27 1wwu s ALA 16 N -4.29 -1.84 0.04 -0.56 0.00 -1.26 -4.87 121.76 108.98 1wwu s ALA 16 Ca -0.14 1.31 -0.27 0.00 0.00 0.00 0.00 51.96 52.86 1wwu s ALA 16 Cb 0.05 -0.16 -0.17 0.00 0.00 0.00 0.00 23.12 22.83 1wwu s ALA 16 CO 0.74 -0.44 1.44 0.77 0.00 0.00 0.00 175.76 178.27 1wwu h SER 17 N 2.54 -0.37 -3.29 0.00 0.02 -1.94 -3.42 113.55 107.08 1wwu h SER 17 Ca -0.23 -0.10 -0.64 0.00 -0.84 0.00 0.00 61.79 59.98 1wwu h SER 17 Cb 1.18 0.10 -0.18 0.00 0.14 0.00 0.00 62.40 63.64 1wwu h SER 17 CO 0.34 -0.11 -0.62 -1.58 -1.14 0.00 0.00 176.83 173.72 1wwu s GLN 18 N -5.30 3.61 0.49 3.45 2.00 -1.26 -5.10 119.66 117.55 1wwu s GLN 18 Ca -0.15 -0.42 -0.22 0.00 -2.00 0.00 0.00 55.36 52.57 1wwu s GLN 18 Cb 0.03 -3.00 -0.07 0.00 0.80 0.00 0.00 33.01 30.78 1wwu s GLN 18 CO 0.59 0.37 1.15 -1.25 -0.50 0.00 0.00 175.29 175.66 1wwu s PRO 19 N 0.04 3.63 -0.19 1.67 0.04 -1.26 -4.90 135.00 134.03 1wwu s PRO 19 Ca 0.03 1.72 -0.06 0.00 0.04 0.00 0.00 61.00 62.72 1wwu s PRO 19 Cb -0.13 -2.28 0.09 0.00 0.04 0.00 0.00 34.50 32.22 1wwu s PRO 19 CO 0.02 -0.64 0.39 -1.17 0.04 0.00 0.00 177.00 175.64 1wwu s LEU 20 N -3.27 -0.59 0.00 -3.56 0.20 -1.26 -4.78 118.68 105.43 1wwu s LEU 20 Ca 0.66 0.90 0.04 0.00 0.69 0.00 0.00 54.13 56.42 1wwu s LEU 20 Cb -0.27 1.23 -0.01 0.00 -0.43 0.00 0.00 46.19 46.71 1wwu s LEU 20 CO 0.32 -0.24 0.14 0.35 -0.29 0.00 0.00 176.35 176.64 1wwu n THR 21 N 5.38 0.00 0.09 3.68 -2.24 -1.26 -4.94 114.28 115.00 1wwu n THR 21 Ca -0.08 -2.15 -0.06 0.00 -2.27 0.00 0.00 64.05 59.49 1wwu n THR 21 Cb 0.49 0.80 0.06 0.00 -2.10 0.00 0.00 70.33 69.58 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 1.64 0.23 0.00 4.78 -1.99 -2.01 -2.89 116.97 116.73 1wwu h TYR 22 Ca -0.28 -0.11 0.00 0.00 2.00 0.00 0.00 58.73 60.34 1wwu h TYR 22 Cb 1.09 -0.03 0.00 0.00 2.00 0.00 0.00 36.73 39.79 1wwu h TYR 22 CO 0.00 0.85 0.00 -1.91 -0.00 0.00 0.00 178.16 177.10 1wwu n GLU 23 N -3.74 0.11 -0.42 4.88 2.13 -1.26 -4.18 120.64 118.17 1wwu n GLU 23 Ca -0.03 0.20 -0.16 0.00 0.66 0.00 0.00 57.16 57.84 1wwu n GLU 23 Cb 0.72 -1.50 0.14 0.00 0.27 0.00 0.00 31.44 31.06 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 1wwu n SER 24 N -1.38 -2.03 -0.65 4.31 3.41 -1.09 -4.97 113.62 111.22 1wwu n SER 24 Ca 0.05 -0.73 0.00 0.00 -0.26 0.00 0.00 58.87 57.93 1wwu n SER 24 Cb 0.14 -0.52 0.00 0.00 -0.26 0.00 0.00 64.21 63.57 1wwu n SER 24 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 25 N -1.78 3.61 0.18 5.00 0.00 -1.26 -3.65 105.19 107.29 1wwu n GLY 25 Ca 0.08 -1.31 0.14 0.00 0.00 0.00 0.00 46.02 44.92 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 0.00 1.61 0.13 -1.87 0.14 132.00 132.01 1wwu h PRO 26 Ca 0.00 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.87 1wwu h PRO 26 Cb 0.00 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.09 1wwu h PRO 26 CO 0.00 0.00 -1.46 -0.44 -0.23 0.00 0.00 178.00 175.87 1wwu h ASP 27 N 0.00 0.01 0.07 1.44 3.32 -1.87 -3.33 116.42 116.06 1wwu h ASP 27 Ca 0.00 -0.01 -0.35 0.00 0.02 0.00 0.00 57.03 56.69 1wwu h ASP 27 Cb 0.40 -0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.91 1wwu h ASP 27 CO 0.00 1.01 -1.94 -0.62 -1.72 0.00 0.00 179.24 175.98 1wwu n GLU 28 N -3.16 0.68 -0.32 3.56 -0.58 -1.05 -4.01 120.64 115.76 1wwu n GLU 28 Ca -0.11 0.32 0.20 0.00 -0.42 0.00 0.00 57.16 57.15 1wwu n GLU 28 Cb 1.01 -1.67 0.47 0.00 -0.57 0.00 0.00 31.44 30.68 1wwu n GLU 28 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1wwu h VAL 29 N -0.28 0.59 -0.13 2.62 2.07 -0.91 0.40 116.25 120.61 1wwu h VAL 29 Ca -0.45 -0.16 -0.12 0.00 0.82 0.00 0.00 66.70 66.78 1wwu h VAL 29 Cb 1.81 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 1wwu h VAL 29 CO -0.05 0.09 -0.45 -0.09 0.02 0.00 0.00 177.57 177.09 1wwu h ARG 30 N 0.48 0.31 -0.18 1.57 2.43 -1.73 -3.16 114.38 114.09 1wwu h ARG 30 Ca 0.57 -0.16 -0.05 0.00 -0.81 0.00 0.00 59.98 59.53 1wwu h ARG 30 Cb 1.32 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.87 1wwu h ARG 30 CO -0.30 0.70 -0.08 0.00 -1.51 0.00 0.00 179.97 178.78 1wwu h ALA 31 N 1.28 0.25 -0.74 2.80 0.00 -0.37 -2.85 119.26 119.63 1wwu h ALA 31 Ca 0.02 -0.28 0.16 0.00 0.00 0.00 0.00 54.91 54.81 1wwu h ALA 31 Cb 0.90 -0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.51 1wwu h ALA 31 CO 0.07 0.06 0.14 2.35 0.00 0.00 0.00 179.25 181.88 1wwu h TRP 32 N 0.05 0.21 0.76 0.00 7.01 -1.27 -1.06 115.95 121.64 1wwu h TRP 32 Ca 0.04 0.05 -0.04 0.00 2.11 0.00 0.00 58.89 61.05 1wwu h TRP 32 Cb 0.56 0.02 0.01 0.00 -2.10 0.00 0.00 29.16 27.65 1wwu h TRP 32 CO 0.06 -0.12 -0.37 -0.07 -2.79 0.00 0.00 178.44 175.16 1wwu h LEU 33 N 0.23 -0.86 -1.17 0.65 3.38 -1.55 -2.86 115.31 113.13 1wwu h LEU 33 Ca 0.42 0.01 0.33 0.00 0.09 0.00 0.00 57.88 58.73 1wwu h LEU 33 Cb 0.72 0.22 -0.13 0.00 0.09 0.00 0.00 40.66 41.57 1wwu h LEU 33 CO -0.54 -0.55 0.66 -0.33 0.09 0.00 0.00 178.44 177.76 1wwu h GLU 34 N -1.14 0.28 -0.65 1.13 4.39 -1.15 0.88 114.58 118.32 1wwu h GLU 34 Ca -0.10 -0.02 0.05 0.00 0.34 0.00 0.00 59.36 59.63 1wwu h GLU 34 Cb 0.80 -0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 29.35 1wwu h GLU 34 CO 0.17 0.19 0.43 0.00 -1.16 0.00 0.00 179.01 178.64 1wwu h ALA 35 N 1.74 1.72 0.00 3.43 0.00 -0.98 -0.08 119.26 125.10 1wwu h ALA 35 Ca 0.72 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.61 1wwu h ALA 35 Cb 1.84 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.44 1wwu h ALA 35 CO -0.50 0.18 -0.02 0.87 0.00 0.00 0.00 179.25 179.79 1wwu h LYS 36 N 0.69 0.00 -5.57 0.00 1.79 0.82 -3.48 116.57 110.82 1wwu h LYS 36 Ca 0.27 0.00 -0.36 0.00 -2.18 0.00 0.00 60.65 58.39 1wwu h LYS 36 Cb 0.20 0.00 0.14 0.00 -1.58 0.00 0.00 32.23 30.99 1wwu h LYS 36 CO -0.08 0.00 -0.68 0.00 -1.08 0.00 0.00 179.45 177.61 1wwu n ALA 37 N -2.04 -1.50 0.14 3.86 0.00 -0.04 -4.95 120.51 115.97 1wwu n ALA 37 Ca 0.04 0.22 -0.06 0.00 0.00 0.00 0.00 53.44 53.65 1wwu n ALA 37 Cb 0.51 -4.20 -0.03 0.00 0.00 0.00 0.00 19.45 15.73 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 -2.30 -0.35 -1.52 0.00 0.04 -1.83 -3.49 116.94 107.48 1wwu h PHE 38 Ca -0.55 -0.01 0.16 0.00 2.80 0.00 0.00 57.97 60.37 1wwu h PHE 38 Cb 1.34 0.12 -0.22 0.00 2.20 0.00 0.00 35.95 39.39 1wwu h PHE 38 CO 0.46 -0.22 0.69 -1.54 -0.60 0.00 0.00 178.31 177.10 1wwu s SER 39 N -3.50 -0.24 0.00 2.17 1.04 -1.26 -5.01 113.70 106.90 1wwu s SER 39 Ca -0.06 0.17 0.15 0.00 0.48 0.00 0.00 55.95 56.69 1wwu s SER 39 Cb 0.01 0.21 0.71 0.00 0.10 0.00 0.00 66.02 67.05 1wwu s SER 39 CO 0.17 -0.28 1.41 -0.81 0.98 0.00 0.00 173.24 174.71 1wwu n PRO 40 N 0.36 0.17 -0.12 4.02 -0.04 -1.26 -2.40 135.00 135.72 1wwu n PRO 40 Ca -0.05 0.17 -0.26 0.00 -0.04 0.00 0.00 63.50 63.32 1wwu n PRO 40 Cb 0.59 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.45 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 -1.33 0.57 -0.24 0.54 0.63 -1.26 -4.03 116.66 111.55 1wwu n ARG 41 Ca 0.06 0.37 -0.01 0.00 -0.92 0.00 0.00 57.85 57.34 1wwu n ARG 41 Cb 0.13 -1.57 0.19 0.00 0.45 0.00 0.00 32.46 31.65 1wwu n ARG 41 CO 0.00 0.00 0.00 -0.84 -2.51 0.00 0.00 177.63 174.28 1wwu h ILE 42 N -1.00 1.22 -0.82 5.15 -0.00 -1.90 0.13 117.51 120.29 1wwu h ILE 42 Ca -0.54 -0.53 -0.00 0.00 -0.00 0.00 0.00 64.86 63.79 1wwu h ILE 42 Cb 1.45 0.19 -0.04 0.00 -0.00 0.00 0.00 36.82 38.42 1wwu h ILE 42 CO -0.33 0.24 0.50 0.58 -0.00 0.00 0.00 178.15 179.15 1wwu h VAL 43 N 1.05 1.23 0.04 0.16 2.07 -1.69 0.16 116.25 119.26 1wwu h VAL 43 Ca 0.27 -0.48 -0.24 0.00 0.82 0.00 0.00 66.70 67.06 1wwu h VAL 43 Cb 0.01 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.82 1wwu h VAL 43 CO -0.05 0.23 -1.17 -0.33 0.02 0.00 0.00 177.57 176.27 1wwu h GLU 44 N 1.13 0.08 -0.07 1.57 4.39 -1.55 0.71 114.58 120.82 1wwu h GLU 44 Ca 0.30 -0.13 -0.15 0.00 0.34 0.00 0.00 59.36 59.72 1wwu h GLU 44 Cb -0.06 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.63 1wwu h GLU 44 CO -0.06 1.00 -0.61 -0.91 -1.16 0.00 0.00 179.01 177.27 1wwu h ASN 45 N 0.02 0.29 -0.00 1.42 2.35 -0.32 -3.22 115.58 116.12 1wwu h ASN 45 Ca -0.09 -0.17 0.00 0.00 -0.55 0.00 0.00 56.30 55.50 1wwu h ASN 45 Cb 1.86 -0.08 0.00 0.00 0.05 0.00 0.00 38.32 40.15 1wwu h ASN 45 CO 0.14 0.83 -0.49 0.18 -1.65 0.00 0.00 177.43 176.44 1wwu n LEU 46 N -3.87 0.89 -0.23 1.61 4.77 0.52 -4.42 117.00 116.27 1wwu n LEU 46 Ca -0.02 -0.59 0.01 0.00 -0.03 0.00 0.00 56.01 55.37 1wwu n LEU 46 Cb 0.62 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 41.74 1wwu n LEU 46 CO 0.45 0.20 0.47 0.61 -1.33 0.00 0.00 177.39 177.78 1wwu n GLY 47 N 1.21 -0.15 0.00 -0.72 0.00 0.25 -3.05 105.19 102.73 1wwu n GLY 47 Ca 0.04 -0.06 0.03 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 -0.24 0.00 -3.52 -0.61 -5.35 -1.25 -4.49 119.36 103.90 1wwu n ILE 48 Ca 0.02 -0.29 -0.29 0.00 -0.27 0.00 0.00 62.75 61.92 1wwu n ILE 48 Cb 0.12 0.78 -0.04 0.00 -1.74 0.00 0.00 39.64 38.76 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 -2.65 4.16 0.00 7.28 1.43 -1.17 -4.79 118.68 122.94 1wwu s LEU 49 Ca 0.01 0.63 -0.18 0.00 -1.03 0.00 0.00 54.13 53.56 1wwu s LEU 49 Cb 0.04 -3.40 0.25 0.00 0.03 0.00 0.00 46.19 43.10 1wwu s LEU 49 CO 0.23 -0.08 1.18 0.35 0.23 0.00 0.00 176.35 178.25 1wwu n THR 50 N -0.53 0.00 0.17 5.49 -2.24 -1.26 -3.78 114.28 112.13 1wwu n THR 50 Ca -0.02 -0.73 -0.17 0.00 -2.27 0.00 0.00 64.05 60.85 1wwu n THR 50 Cb 0.53 -1.40 -0.10 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 -2.07 -1.17 1.03 3.38 0.00 -1.71 -1.75 103.07 100.77 1wwu h GLY 51 Ca -0.40 0.62 -0.13 0.00 0.00 0.00 0.00 47.33 47.41 1wwu h GLY 51 CO 0.28 -0.30 -0.32 -0.56 0.00 0.00 0.00 176.54 175.63 1wwu h PRO 52 N -0.84 0.80 -0.95 4.80 0.13 -1.83 -2.98 132.00 131.13 1wwu h PRO 52 Ca -0.02 -0.42 0.22 0.00 -0.87 0.00 0.00 66.00 64.90 1wwu h PRO 52 Cb 0.80 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.87 1wwu h PRO 52 CO -0.21 1.05 0.62 1.96 -0.23 0.00 0.00 178.00 181.19 1wwu h GLN 53 N 0.57 0.43 0.20 0.86 4.20 -1.89 0.13 115.11 119.62 1wwu h GLN 53 Ca 0.05 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.73 1wwu h GLN 53 Cb 0.90 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.59 1wwu h GLN 53 CO 0.08 0.29 -0.10 1.25 -0.67 0.00 0.00 178.83 179.68 1wwu h LEU 54 N 0.45 -0.23 -2.05 1.46 5.85 -1.24 -3.24 115.31 116.31 1wwu h LEU 54 Ca 0.51 -0.23 0.11 0.00 0.84 0.00 0.00 57.88 59.11 1wwu h LEU 54 Cb 1.22 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.29 1wwu h LEU 54 CO -0.22 0.31 0.37 -0.26 -0.34 0.00 0.00 178.44 178.30 1wwu h PHE 55 N -0.97 0.00 0.00 1.25 0.04 -1.26 0.32 116.94 116.32 1wwu h PHE 55 Ca -0.03 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.73 1wwu h PHE 55 Cb 0.44 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 -0.06 0.77 -0.60 0.00 0.00 178.31 178.48 1wwu h SER 56 N 0.00 0.00 -3.49 2.17 0.02 -0.77 -3.43 113.55 108.05 1wwu h SER 56 Ca 0.18 0.00 -0.52 0.00 -0.84 0.00 0.00 61.79 60.61 1wwu h SER 56 Cb 0.92 0.00 0.05 0.00 0.14 0.00 0.00 62.40 63.51 1wwu h SER 56 CO -0.00 0.06 0.70 -0.76 -1.14 0.00 0.00 176.83 175.69 1wwu s LEU 57 N -6.71 4.40 0.65 5.07 1.43 0.11 -5.03 118.68 118.61 1wwu s LEU 57 Ca -0.02 2.59 0.01 0.00 -1.03 0.00 0.00 54.13 55.68 1wwu s LEU 57 Cb 0.12 -3.62 0.09 0.00 0.03 0.00 0.00 46.19 42.81 1wwu s LEU 57 CO 0.53 -0.61 0.90 0.54 0.23 0.00 0.00 176.35 177.94 1wwu s ASN 58 N 0.17 4.74 0.03 2.29 4.22 -1.26 -4.84 114.94 120.29 1wwu s ASN 58 Ca 0.56 -0.33 -0.10 0.00 -2.14 0.00 0.00 52.86 50.85 1wwu s ASN 58 Cb -0.40 -0.23 -0.04 0.00 1.28 0.00 0.00 41.25 41.87 1wwu s ASN 58 CO 0.44 -1.57 1.16 0.50 -2.04 0.00 0.00 177.10 175.59 1wwu h LYS 59 N -0.24 -0.18 -0.45 3.55 1.63 -1.97 0.17 116.57 119.07 1wwu h LYS 59 Ca -0.37 0.01 0.09 0.00 -0.85 0.00 0.00 60.65 59.53 1wwu h LYS 59 Cb 1.28 0.04 -0.09 0.00 -0.60 0.00 0.00 32.23 32.86 1wwu h LYS 59 CO 0.44 -0.12 -0.11 1.05 -3.45 0.00 0.00 179.45 177.25 1wwu h GLU 60 N -0.19 0.00 -0.56 1.90 4.11 -1.98 0.31 114.58 118.17 1wwu h GLU 60 Ca 0.01 -0.00 0.11 0.00 0.07 0.00 0.00 59.36 59.55 1wwu h GLU 60 Cb 0.21 -0.00 -0.10 0.00 0.50 0.00 0.00 28.75 29.36 1wwu h GLU 60 CO -0.12 0.00 -0.03 0.93 0.07 0.00 0.00 179.01 179.87 1wwu h GLU 61 N 0.00 0.09 -0.02 1.06 4.39 -1.84 0.19 114.58 118.45 1wwu h GLU 61 Ca 0.22 -0.01 -0.08 0.00 0.34 0.00 0.00 59.36 59.84 1wwu h GLU 61 Cb 0.33 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.95 1wwu h GLU 61 CO -0.46 0.06 -0.35 -0.07 -1.16 0.00 0.00 179.01 177.03 1wwu h LEU 62 N 0.09 0.03 0.61 1.33 3.38 0.46 -2.74 115.31 118.47 1wwu h LEU 62 Ca 0.29 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.22 1wwu h LEU 62 Cb 0.45 -0.01 0.01 0.00 0.09 0.00 0.00 40.66 41.20 1wwu h LEU 62 CO -0.50 0.38 -0.29 0.11 0.09 0.00 0.00 178.44 178.22 1wwu h LYS 63 N 0.03 -0.79 -0.41 1.13 1.57 0.13 0.16 116.57 118.39 1wwu h LYS 63 Ca 0.00 0.05 0.09 0.00 -1.87 0.00 0.00 60.65 58.92 1wwu h LYS 63 Cb 0.63 0.18 -0.09 0.00 0.08 0.00 0.00 32.23 33.03 1wwu h LYS 63 CO 0.05 -0.52 -0.24 0.87 -0.57 0.00 0.00 179.45 179.03 1wwu h LYS 64 N -1.03 -0.16 0.46 3.15 6.56 -1.15 1.86 116.57 126.25 1wwu h LYS 64 Ca -0.08 0.01 -0.02 0.00 -1.06 0.00 0.00 60.65 59.50 1wwu h LYS 64 Cb 0.63 0.04 0.00 0.00 -0.57 0.00 0.00 32.23 32.32 1wwu h LYS 64 CO 0.14 -0.11 -0.24 -0.24 -2.06 0.00 0.00 179.45 176.94 1wwu h VAL 65 N -0.17 0.51 -0.69 0.50 3.04 -1.54 -2.69 116.25 115.21 1wwu h VAL 65 Ca 0.20 0.00 -0.40 0.00 -1.01 0.00 0.00 66.70 65.49 1wwu h VAL 65 Cb 0.47 0.51 -0.21 0.00 -2.01 0.00 0.00 31.29 30.05 1wwu h VAL 65 CO -0.51 0.00 0.51 0.00 -1.01 0.00 0.00 177.57 176.56 1wwu n GLY 67 N -0.49 1.61 0.12 0.00 0.00 0.63 -1.03 105.19 106.03 1wwu n GLY 67 Ca 0.42 0.64 -0.22 0.00 0.00 0.00 0.00 46.02 46.86 1wwu n GLY 67 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1wwu n GLU 68 N 0.00 0.65 -0.33 1.61 0.28 -1.26 -4.10 120.64 117.49 1wwu n GLU 68 Ca 0.00 0.39 0.23 0.00 -0.16 0.00 0.00 57.16 57.62 1wwu n GLU 68 Cb 0.00 -1.69 0.46 0.00 1.43 0.00 0.00 31.44 31.64 1wwu n GLU 68 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1wwu h GLU 69 N -0.49 0.29 -0.93 3.44 4.57 -1.41 0.63 114.58 120.68 1wwu h GLU 69 Ca -0.43 -0.02 0.36 0.00 -1.18 0.00 0.00 59.36 58.09 1wwu h GLU 69 Cb 1.68 -0.07 -0.17 0.00 -0.16 0.00 0.00 28.75 30.03 1wwu h GLU 69 CO -0.10 0.19 0.38 0.41 -1.18 0.00 0.00 179.01 178.71 1wwu n GLY 70 N -1.30 -0.83 0.30 1.92 0.00 -0.29 0.11 105.19 105.10 1wwu n GLY 70 Ca 0.31 0.79 0.09 0.00 0.00 0.00 0.00 46.02 47.20 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 0.62 -0.12 1.61 2.07 -1.14 -0.89 116.25 118.40 1wwu h VAL 71 Ca 0.73 -0.17 -0.14 0.00 0.82 0.00 0.00 66.70 67.94 1wwu h VAL 71 Cb 1.85 0.08 0.01 0.00 -1.52 0.00 0.00 31.29 31.71 1wwu h VAL 71 CO -0.75 0.09 -0.47 -0.09 0.02 0.00 0.00 177.57 176.37 1wwu h ARG 72 N 0.49 0.53 -0.66 1.57 9.65 0.66 -3.06 114.38 123.57 1wwu h ARG 72 Ca 0.48 -0.41 0.12 0.00 -1.10 0.00 0.00 59.98 59.08 1wwu h ARG 72 Cb 0.78 0.08 -0.09 0.00 -1.39 0.00 0.00 29.97 29.35 1wwu h ARG 72 CO -0.43 1.04 0.20 0.28 2.80 0.00 0.00 179.97 183.85 1wwu h VAL 73 N 0.15 0.65 -0.57 0.20 2.07 -0.77 0.18 116.25 118.16 1wwu h VAL 73 Ca -0.02 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.33 1wwu h VAL 73 Cb 1.10 0.28 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 1wwu h VAL 73 CO 0.10 0.06 0.17 0.22 0.02 0.00 0.00 177.57 178.14 1wwu h TYR 74 N 0.34 0.88 -0.03 1.57 3.20 -1.25 0.29 116.97 121.96 1wwu h TYR 74 Ca 0.35 -0.07 -0.01 0.00 3.14 0.00 0.00 58.73 62.14 1wwu h TYR 74 Cb 0.53 -0.26 -0.00 0.00 1.54 0.00 0.00 36.73 38.54 1wwu h TYR 74 CO -0.21 0.72 -0.02 0.77 -1.64 0.00 0.00 178.16 177.78 1wwu h SER 75 N 0.84 0.07 -0.55 -2.11 0.02 -0.90 -3.14 113.55 107.77 1wwu h SER 75 Ca 0.19 -0.43 -0.11 0.00 -0.84 0.00 0.00 61.79 60.60 1wwu h SER 75 Cb 0.26 -0.02 -0.02 0.00 0.14 0.00 0.00 62.40 62.76 1wwu h SER 75 CO -0.01 0.48 -0.10 1.56 -1.14 0.00 0.00 176.83 177.62 1wwu h GLN 76 N -0.34 1.04 -0.49 3.45 1.08 -0.62 -3.21 115.11 116.02 1wwu h GLN 76 Ca 0.01 -0.39 0.08 0.00 -1.45 0.00 0.00 58.65 56.90 1wwu h GLN 76 Cb 0.46 -0.07 -0.10 0.00 -0.05 0.00 0.00 27.48 27.72 1wwu h GLN 76 CO 0.01 1.08 -0.43 -0.07 -0.95 0.00 0.00 178.83 178.46 1wwu h LEU 77 N 0.92 -1.46 -0.67 1.46 3.38 -0.44 -1.41 115.31 117.10 1wwu h LEU 77 Ca 0.14 0.23 0.11 0.00 0.09 0.00 0.00 57.88 58.45 1wwu h LEU 77 Cb 0.68 0.65 -0.12 0.00 0.09 0.00 0.00 40.66 41.96 1wwu h LEU 77 CO 0.05 -0.35 -0.39 0.71 0.09 0.00 0.00 178.44 178.55 1wwu h THR 78 N -0.28 0.10 -1.72 0.22 1.35 -1.54 0.50 112.91 111.54 1wwu h THR 78 Ca 0.16 0.00 0.52 0.00 -0.55 0.00 0.00 66.41 66.54 1wwu h THR 78 Cb 0.57 0.10 -0.09 0.00 -1.73 0.00 0.00 68.15 67.01 1wwu h THR 78 CO -0.63 0.00 1.21 0.23 -0.25 0.00 0.00 175.52 176.08 1wwu n MET 79 N -5.42 -0.01 -0.08 4.72 2.81 -0.53 -0.37 117.12 118.24 1wwu n MET 79 Ca 0.04 1.07 -0.08 0.00 -1.81 0.00 0.00 57.70 56.93 1wwu n MET 79 Cb 0.36 -2.37 -0.04 0.00 -0.71 0.00 0.00 33.22 30.47 1wwu n MET 79 CO 0.00 0.00 0.00 0.37 1.51 0.00 0.00 175.97 177.85 1wwu h GLN 80 N 0.00 0.00 -0.82 0.03 5.75 -0.04 -3.28 115.11 116.76 1wwu h GLN 80 Ca 0.88 0.00 0.19 0.00 -0.15 0.00 0.00 58.65 59.57 1wwu h GLN 80 Cb 3.34 0.00 -0.14 0.00 1.07 0.00 0.00 27.48 31.74 1wwu h GLN 80 CO -0.14 0.23 0.01 0.87 -2.65 0.00 0.00 178.83 177.15 1wwu h LYS 81 N -1.00 0.08 0.00 1.69 1.57 0.12 1.15 116.57 120.18 1wwu h LYS 81 Ca -0.07 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 1wwu h LYS 81 Cb 0.64 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.92 1wwu h LYS 81 CO -0.04 0.06 -0.15 0.00 -0.57 0.00 0.00 179.45 178.74 1wwu h ALA 82 N 1.78 1.44 0.00 3.86 0.00 -0.90 -0.52 119.26 124.92 1wwu h ALA 82 Ca 0.45 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 1wwu h ALA 82 Cb 0.83 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1wwu h ALA 82 CO -0.73 0.19 -0.08 0.35 0.00 0.00 0.00 179.25 178.98 1wwu h PHE 83 N 0.00 0.00 0.13 0.00 3.04 0.12 -3.11 116.94 117.12 1wwu h PHE 83 Ca -0.00 0.00 -0.36 0.00 3.98 0.00 0.00 57.97 61.59 1wwu h PHE 83 Cb 0.34 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.84 1wwu h PHE 83 CO 0.00 0.04 -1.95 -0.07 -2.02 0.00 0.00 178.31 174.31 1wwu h LEU 84 N 0.00 0.44 -0.23 0.59 3.38 -0.01 -3.36 115.31 116.13 1wwu h LEU 84 Ca -0.00 -0.95 -0.00 0.00 0.09 0.00 0.00 57.88 57.02 1wwu h LEU 84 Cb 1.03 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 1wwu h LEU 84 CO 0.01 1.85 0.14 1.05 0.09 0.00 0.00 178.44 181.57 1wwu h GLU 85 N 0.06 0.30 0.00 1.13 4.11 -1.22 -1.35 114.58 117.62 1wwu h GLU 85 Ca -0.41 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 58.99 1wwu h GLU 85 Cb 2.03 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 31.22 1wwu h GLU 85 CO 0.10 0.23 0.12 1.57 0.07 0.00 0.00 179.01 181.10 1wwu h LYS 86 N 0.29 0.00 0.51 1.06 5.09 -1.72 -2.45 116.57 119.34 1wwu h LYS 86 Ca 0.08 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.80 1wwu h LYS 86 Cb 0.00 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.34 1wwu h LYS 86 CO -0.02 0.00 -0.24 1.96 -2.09 0.00 0.00 179.45 179.06 1wwu h GLN 87 N 0.00 -0.66 -6.57 0.07 1.08 -1.38 -3.40 115.11 104.25 1wwu h GLN 87 Ca 0.00 0.04 -0.55 0.00 -1.45 0.00 0.00 58.65 56.69 1wwu h GLN 87 Cb 0.24 0.15 -0.07 0.00 -0.05 0.00 0.00 27.48 27.74 1wwu h GLN 87 CO 0.00 -0.36 0.99 -0.65 -0.95 0.00 0.00 178.83 177.86 1wwu s GLN 88 N -4.36 3.51 0.12 1.46 -0.21 -0.92 -5.01 119.66 114.25 1wwu s GLN 88 Ca -0.13 0.31 -0.21 0.00 0.02 0.00 0.00 55.36 55.35 1wwu s GLN 88 Cb 0.01 -4.02 -0.07 0.00 1.00 0.00 0.00 33.01 29.94 1wwu s GLN 88 CO 0.43 -1.68 0.64 0.45 -2.12 0.00 0.00 175.29 173.01 1wwu s SER 89 N 3.08 7.15 -0.16 5.90 0.15 -1.26 -4.98 113.70 123.58 1wwu s SER 89 Ca 0.45 1.38 0.24 0.00 0.70 0.00 0.00 55.95 58.72 1wwu s SER 89 Cb -0.08 -2.40 0.48 0.00 -1.71 0.00 0.00 66.02 62.31 1wwu s SER 89 CO 0.26 0.23 1.13 0.61 1.20 0.00 0.00 173.24 176.67 1wwu n GLY 90 N 1.54 1.48 3.55 9.45 0.00 -1.26 -5.11 105.19 114.85 1wwu n GLY 90 Ca -0.08 -0.98 -0.52 0.00 0.00 0.00 0.00 46.02 44.44 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 -0.18 0.90 -4.36 1.61 2.88 -1.26 -4.96 113.62 108.24 1wwu n SER 91 Ca 0.07 1.14 -0.31 0.00 -1.33 0.00 0.00 58.87 58.44 1wwu n SER 91 Cb 0.93 -1.12 -0.15 0.00 -0.75 0.00 0.00 64.21 63.13 1wwu n SER 91 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1wwu s GLU 92 N -0.11 2.03 -0.20 -1.46 -6.30 -1.26 -5.12 118.70 106.28 1wwu s GLU 92 Ca 0.79 -0.98 0.01 0.00 -2.50 0.00 0.00 54.97 52.29 1wwu s GLU 92 Cb -0.98 -2.07 0.04 0.00 0.00 0.00 0.00 34.13 31.11 1wwu s GLU 92 CO 0.52 0.55 -0.13 -0.51 0.02 0.00 0.00 175.26 175.71 1wwu s LEU 93 N -0.98 2.31 0.09 2.70 1.02 -1.26 -5.12 118.68 117.43 1wwu s LEU 93 Ca 0.11 -0.85 0.04 0.00 0.02 0.00 0.00 54.13 53.46 1wwu s LEU 93 Cb -0.10 -1.32 -0.04 0.00 0.02 0.00 0.00 46.19 44.75 1wwu s LEU 93 CO 0.01 -0.11 0.01 -0.55 0.02 0.00 0.00 176.35 175.73 1wwu s SER 94 N 1.35 5.09 -0.34 2.29 0.15 -1.26 -5.06 113.70 115.93 1wwu s SER 94 Ca -0.00 -0.15 -0.02 0.00 0.70 0.00 0.00 55.95 56.48 1wwu s SER 94 Cb -0.16 -1.24 0.27 0.00 -1.71 0.00 0.00 66.02 63.18 1wwu s SER 94 CO -0.09 0.18 1.21 0.61 1.20 0.00 0.00 173.24 176.35 1wwu n GLY 95 N 0.58 -1.67 3.69 9.45 0.00 -1.26 -5.14 105.19 110.84 1wwu n GLY 95 Ca -0.11 0.99 -0.42 0.00 0.00 0.00 0.00 46.02 46.48 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 0.21 4.28 0.01 1.61 0.04 -1.26 -4.95 135.00 134.94 1wwu s PRO 96 Ca 0.26 2.02 -0.25 0.00 0.04 0.00 0.00 61.00 63.07 1wwu s PRO 96 Cb 0.20 -3.53 -0.15 0.00 0.04 0.00 0.00 34.50 31.05 1wwu s PRO 96 CO -0.09 -0.57 1.16 0.77 0.04 0.00 0.00 177.00 178.30 1wwu h SER 97 N 7.75 -0.56 -1.68 6.66 0.02 -2.07 -3.43 113.55 120.24 1wwu h SER 97 Ca -0.39 -0.07 -0.70 0.00 -0.84 0.00 0.00 61.79 59.79 1wwu h SER 97 Cb 1.19 0.15 0.03 0.00 0.14 0.00 0.00 62.40 63.90 1wwu h SER 97 CO 0.90 -0.19 0.74 -0.24 -1.14 0.00 0.00 176.83 176.90 1wwu n SER 98 N -5.26 2.24 0.00 3.07 2.88 -1.26 -5.37 113.62 109.92 1wwu n SER 98 Ca -0.10 1.08 0.00 0.00 -1.33 0.00 0.00 58.87 58.52 1wwu n SER 98 Cb 0.31 -1.19 0.00 0.00 -0.75 0.00 0.00 64.21 62.58 1wwu n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42