#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 5.09 -0.27 1.61 1.04 -1.26 -5.09 113.70 114.83 1wwu s SER 2 Ca 0.00 -0.02 -0.14 0.00 0.48 0.00 0.00 55.95 56.27 1wwu s SER 2 Cb 0.00 -1.76 0.08 0.00 0.10 0.00 0.00 66.02 64.44 1wwu s SER 2 CO 0.00 0.21 0.65 -0.94 0.98 0.00 0.00 173.24 174.14 1wwu s SER 3 N 0.10 -0.91 -0.03 7.02 1.04 -1.26 -5.17 113.70 114.50 1wwu s SER 3 Ca 0.01 1.45 -0.02 0.00 0.48 0.00 0.00 55.95 57.87 1wwu s SER 3 Cb -0.13 1.44 0.01 0.00 0.10 0.00 0.00 66.02 67.44 1wwu s SER 3 CO 0.02 -0.23 0.06 -0.83 0.98 0.00 0.00 173.24 173.24 1wwu s GLY 4 N 1.79 -0.03 0.43 7.32 0.00 -1.26 -5.15 107.32 110.43 1wwu s GLY 4 Ca -0.09 0.22 -0.23 0.00 0.00 0.00 0.00 44.72 44.62 1wwu s GLY 4 CO -0.19 0.26 1.08 -0.56 0.00 0.00 0.00 173.10 173.69 1wwu s SER 5 N 0.21 6.50 -0.02 1.64 0.01 -1.26 -5.06 113.70 115.73 1wwu s SER 5 Ca -0.01 2.09 0.01 0.00 1.31 0.00 0.00 55.95 59.35 1wwu s SER 5 Cb -0.02 -2.58 0.01 0.00 0.21 0.00 0.00 66.02 63.63 1wwu s SER 5 CO -0.01 -0.67 -0.05 -0.55 0.41 0.00 0.00 173.24 172.37 1wwu s SER 6 N -1.60 0.78 0.00 2.44 0.15 -1.26 -5.13 113.70 109.08 1wwu s SER 6 Ca 0.61 -0.11 0.00 0.00 0.70 0.00 0.00 55.95 57.15 1wwu s SER 6 Cb -0.23 -0.24 0.00 0.00 -1.71 0.00 0.00 66.02 63.84 1wwu s SER 6 CO 0.28 0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.34 1wwu n GLY 7 N 3.49 2.05 3.80 9.45 0.00 -1.26 -5.15 105.19 117.57 1wwu n GLY 7 Ca -0.20 0.16 -0.38 0.00 0.00 0.00 0.00 46.02 45.60 1wwu n GLY 7 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1wwu s PHE 8 N -0.20 3.81 0.03 1.61 0.08 -1.26 -5.08 117.98 116.98 1wwu s PHE 8 Ca 0.00 1.42 0.05 0.00 0.12 0.00 0.00 56.93 58.51 1wwu s PHE 8 Cb 0.00 -2.61 -0.02 0.00 -0.57 0.00 0.00 43.02 39.82 1wwu s PHE 8 CO 0.00 0.51 -0.13 -0.98 -0.10 0.00 0.00 175.22 174.52 1wwu s ARG 9 N -1.30 0.91 -0.26 0.44 1.70 -1.26 -5.10 118.95 114.08 1wwu s ARG 9 Ca 0.34 -0.72 -0.29 0.00 -0.47 0.00 0.00 55.73 54.59 1wwu s ARG 9 Cb -0.20 -0.91 -0.02 0.00 -0.57 0.00 0.00 34.95 33.25 1wwu s ARG 9 CO 0.22 0.22 1.58 0.08 -1.08 0.00 0.00 175.30 176.33 1wwu s VAL 10 N -0.81 3.74 -0.15 4.99 1.01 -1.26 -4.97 120.40 122.95 1wwu s VAL 10 Ca 0.01 0.82 -0.27 0.00 0.00 0.00 0.00 61.98 62.55 1wwu s VAL 10 Cb -0.08 -3.79 -0.01 0.00 0.00 0.00 0.00 36.38 32.50 1wwu s VAL 10 CO 0.01 -0.37 0.89 -0.70 0.00 0.00 0.00 175.10 174.93 1wwu s GLU 11 N 4.74 4.34 -0.02 2.72 2.12 -1.26 -4.90 118.70 126.44 1wwu s GLU 11 Ca 0.70 1.13 -0.00 0.00 0.36 0.00 0.00 54.97 57.15 1wwu s GLU 11 Cb -0.23 -3.56 -0.01 0.00 0.26 0.00 0.00 34.13 30.59 1wwu s GLU 11 CO 0.29 -0.32 -0.02 0.54 -0.54 0.00 0.00 175.26 175.20 1wwu n ARG 12 N 5.16 0.05 -3.27 4.30 1.74 -1.26 -5.06 116.66 118.33 1wwu n ARG 12 Ca 0.06 0.02 -0.15 0.00 -0.77 0.00 0.00 57.85 57.00 1wwu n ARG 12 Cb 0.49 -0.85 0.08 0.00 -1.02 0.00 0.00 32.46 31.15 1wwu n ARG 12 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1wwu n SER 13 N -2.79 -2.66 -3.95 0.55 7.64 -1.26 -4.98 113.62 106.17 1wwu n SER 13 Ca -0.04 -0.58 -0.30 0.00 1.01 0.00 0.00 58.87 58.96 1wwu n SER 13 Cb 0.54 -4.73 -0.11 0.00 -1.01 0.00 0.00 64.21 58.90 1wwu n SER 13 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1wwu s GLN 14 N -5.10 2.61 0.19 1.43 -0.21 -1.26 -4.90 119.66 112.42 1wwu s GLN 14 Ca 0.06 -3.30 0.21 0.00 0.02 0.00 0.00 55.36 52.35 1wwu s GLN 14 Cb -0.01 -3.53 0.88 0.00 1.00 0.00 0.00 33.01 31.35 1wwu s GLN 14 CO 0.67 -1.27 1.64 -0.35 -2.12 0.00 0.00 175.29 173.85 1wwu n PRO 15 N 2.11 0.14 -3.64 2.91 -0.04 -1.26 -4.26 135.00 130.96 1wwu n PRO 15 Ca 0.19 0.38 -0.29 0.00 -0.04 0.00 0.00 63.50 63.74 1wwu n PRO 15 Cb 0.35 -1.77 -0.14 0.00 -0.04 0.00 0.00 33.50 31.91 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 -3.23 1.45 -0.10 0.55 0.00 -1.26 -4.99 121.76 114.18 1wwu s ALA 16 Ca 0.05 -1.89 -0.10 0.00 0.00 0.00 0.00 51.96 50.02 1wwu s ALA 16 Cb 0.09 -1.66 -0.03 0.00 0.00 0.00 0.00 23.12 21.52 1wwu s ALA 16 CO 0.35 -1.87 -0.20 0.45 0.00 0.00 0.00 175.76 174.49 1wwu n SER 17 N 4.37 1.18 -3.91 0.00 2.88 -1.26 -5.04 113.62 111.84 1wwu n SER 17 Ca 0.03 0.20 -0.17 0.00 -1.33 0.00 0.00 58.87 57.60 1wwu n SER 17 Cb 0.39 -0.61 -0.15 0.00 -0.75 0.00 0.00 64.21 63.08 1wwu n SER 17 CO 0.00 0.00 0.00 -1.58 -1.23 0.00 0.00 175.04 172.23 1wwu s GLN 18 N -2.16 0.49 0.37 -1.46 -0.44 -1.26 -5.12 119.66 110.08 1wwu s GLN 18 Ca -0.17 -0.10 -0.27 0.00 -2.50 0.00 0.00 55.36 52.33 1wwu s GLN 18 Cb 0.02 -0.53 -0.09 0.00 -1.64 0.00 0.00 33.01 30.78 1wwu s GLN 18 CO 0.25 0.00 1.20 -1.25 0.50 0.00 0.00 175.29 175.99 1wwu s PRO 19 N 0.42 4.21 -0.18 1.67 0.04 -1.26 -4.98 135.00 134.91 1wwu s PRO 19 Ca -0.05 1.95 -0.04 0.00 0.04 0.00 0.00 61.00 62.90 1wwu s PRO 19 Cb -0.08 -2.85 0.09 0.00 0.04 0.00 0.00 34.50 31.70 1wwu s PRO 19 CO -0.00 -0.22 0.30 -1.17 0.04 0.00 0.00 177.00 175.95 1wwu s LEU 20 N -2.17 -0.39 0.00 -3.56 0.20 -1.26 -4.89 118.68 106.61 1wwu s LEU 20 Ca 0.53 0.40 0.02 0.00 0.69 0.00 0.00 54.13 55.77 1wwu s LEU 20 Cb -0.34 0.83 -0.01 0.00 -0.43 0.00 0.00 46.19 46.24 1wwu s LEU 20 CO 0.43 -0.27 0.06 0.35 -0.29 0.00 0.00 176.35 176.63 1wwu n THR 21 N 5.35 0.00 0.09 3.68 -2.24 -1.26 -5.00 114.28 114.91 1wwu n THR 21 Ca -0.06 -1.40 -0.06 0.00 -2.27 0.00 0.00 64.05 60.27 1wwu n THR 21 Cb 0.50 0.43 0.07 0.00 -2.10 0.00 0.00 70.33 69.22 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 1.32 0.21 0.00 4.78 -1.99 -2.01 -2.90 116.97 116.39 1wwu h TYR 22 Ca -0.21 -0.10 0.00 0.00 2.00 0.00 0.00 58.73 60.42 1wwu h TYR 22 Cb 0.72 -0.03 0.00 0.00 2.00 0.00 0.00 36.73 39.42 1wwu h TYR 22 CO 0.00 0.83 0.00 -1.91 -0.00 0.00 0.00 178.16 177.08 1wwu n GLU 23 N -3.74 0.00 -2.77 4.88 4.07 -1.26 -4.17 120.64 117.66 1wwu n GLU 23 Ca -0.02 0.24 -0.42 0.00 -0.06 0.00 0.00 57.16 56.90 1wwu n GLU 23 Cb 0.71 -1.50 -0.03 0.00 -0.06 0.00 0.00 31.44 30.56 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 1wwu s SER 24 N -3.00 7.14 0.15 4.31 0.01 -1.09 -4.96 113.70 116.26 1wwu s SER 24 Ca 0.07 1.40 0.00 0.00 1.31 0.00 0.00 55.95 58.73 1wwu s SER 24 Cb 0.10 -2.52 0.00 0.00 0.21 0.00 0.00 66.02 63.81 1wwu s SER 24 CO 0.27 -0.42 0.00 0.61 0.41 0.00 0.00 173.24 174.11 1wwu n GLY 25 N 3.21 -0.42 0.28 3.44 0.00 -1.26 0.10 105.19 110.54 1wwu n GLY 25 Ca 0.07 -1.70 0.17 0.00 0.00 0.00 0.00 46.02 44.57 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 -0.23 1.61 0.13 -1.84 -1.88 132.00 129.79 1wwu h PRO 26 Ca 0.00 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 65.02 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 0.00 -0.34 -0.44 -0.23 0.00 0.00 178.00 177.00 1wwu h ASP 27 N 0.00 0.49 0.29 1.44 3.32 -1.90 -2.94 116.42 117.12 1wwu h ASP 27 Ca -0.00 -0.19 -0.33 0.00 0.02 0.00 0.00 57.03 56.53 1wwu h ASP 27 Cb 0.49 -0.14 -0.04 0.00 0.22 0.00 0.00 39.33 39.86 1wwu h ASP 27 CO 0.00 0.80 -1.93 -0.62 -1.72 0.00 0.00 179.24 175.77 1wwu n GLU 28 N -4.07 0.68 -0.03 3.56 -0.58 -1.10 -3.91 120.64 115.19 1wwu n GLU 28 Ca -0.01 0.24 0.13 0.00 -0.42 0.00 0.00 57.16 57.11 1wwu n GLU 28 Cb 0.46 -1.72 0.55 0.00 -0.57 0.00 0.00 31.44 30.17 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 0.02 0.87 0.01 2.62 2.07 -1.35 0.27 116.25 120.76 1wwu h VAL 29 Ca -0.38 -0.10 -0.19 0.00 0.82 0.00 0.00 66.70 66.85 1wwu h VAL 29 Cb 2.04 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 32.35 1wwu h VAL 29 CO 0.07 0.05 -0.92 -0.09 0.02 0.00 0.00 177.57 176.70 1wwu h ARG 30 N 0.28 0.03 -0.13 1.57 2.43 -1.67 -3.17 114.38 113.72 1wwu h ARG 30 Ca 0.25 -0.04 -0.23 0.00 -0.81 0.00 0.00 59.98 59.14 1wwu h ARG 30 Cb 0.60 0.01 0.01 0.00 -0.42 0.00 0.00 29.97 30.17 1wwu h ARG 30 CO -0.05 0.92 -0.82 0.00 -1.51 0.00 0.00 179.97 178.51 1wwu h ALA 31 N 1.06 0.28 -0.18 2.80 0.00 -1.15 -3.10 119.26 118.97 1wwu h ALA 31 Ca -0.02 -0.61 0.01 0.00 0.00 0.00 0.00 54.91 54.29 1wwu h ALA 31 Cb 1.61 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.38 1wwu h ALA 31 CO 0.12 0.68 0.08 2.35 0.00 0.00 0.00 179.25 182.49 1wwu h TRP 32 N 0.52 0.16 -0.13 0.00 7.01 -1.13 -1.86 115.95 120.52 1wwu h TRP 32 Ca -0.06 0.01 0.04 0.00 2.11 0.00 0.00 58.89 60.99 1wwu h TRP 32 Cb 1.45 -0.04 -0.05 0.00 -2.10 0.00 0.00 29.16 28.42 1wwu h TRP 32 CO 0.09 0.09 -0.15 -0.07 -2.79 0.00 0.00 178.44 175.61 1wwu h LEU 33 N 0.18 -0.46 -1.24 0.65 3.38 -1.61 -1.47 115.31 114.74 1wwu h LEU 33 Ca 0.07 0.09 0.11 0.00 0.09 0.00 0.00 57.88 58.24 1wwu h LEU 33 Cb 0.02 0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.93 1wwu h LEU 33 CO -0.06 -0.19 0.57 -0.33 0.09 0.00 0.00 178.44 178.52 1wwu h GLU 34 N -0.18 0.79 -0.94 1.13 4.39 -1.43 -0.74 114.58 117.60 1wwu h GLU 34 Ca 0.09 -0.05 0.12 0.00 0.34 0.00 0.00 59.36 59.87 1wwu h GLU 34 Cb 0.32 -0.18 -0.07 0.00 -0.10 0.00 0.00 28.75 28.72 1wwu h GLU 34 CO -0.24 0.52 0.60 0.00 -1.16 0.00 0.00 179.01 178.73 1wwu h ALA 35 N 1.57 1.65 0.00 3.43 0.00 -0.42 0.35 119.26 125.85 1wwu h ALA 35 Ca 0.42 0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.26 1wwu h ALA 35 Cb 0.49 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1wwu h ALA 35 CO -0.18 0.12 -0.38 0.87 0.00 0.00 0.00 179.25 179.68 1wwu h LYS 36 N 0.87 0.00 -3.93 0.00 1.79 -0.98 -3.48 116.57 110.84 1wwu h LYS 36 Ca 0.46 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 58.75 1wwu h LYS 36 Cb 0.54 0.00 0.09 0.00 -1.58 0.00 0.00 32.23 31.28 1wwu h LYS 36 CO -0.22 0.38 -0.41 0.00 -1.08 0.00 0.00 179.45 178.12 1wwu n ALA 37 N -2.20 -1.05 0.04 3.86 0.00 0.11 -5.00 120.51 116.27 1wwu n ALA 37 Ca 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 53.44 53.44 1wwu n ALA 37 Cb 0.67 -1.70 -0.01 0.00 0.00 0.00 0.00 19.45 18.42 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 -1.07 -0.11 -1.65 0.00 0.04 -1.83 -3.50 116.94 108.83 1wwu h PHE 38 Ca -0.32 -0.00 0.15 0.00 2.80 0.00 0.00 57.97 60.60 1wwu h PHE 38 Cb 1.18 0.04 -0.21 0.00 2.20 0.00 0.00 35.95 39.16 1wwu h PHE 38 CO 0.24 -0.07 0.65 -1.12 -0.60 0.00 0.00 178.31 177.41 1wwu s SER 39 N -3.09 -0.27 0.00 2.17 0.01 -1.26 -4.93 113.70 106.33 1wwu s SER 39 Ca -0.02 0.16 0.14 0.00 1.31 0.00 0.00 55.95 57.55 1wwu s SER 39 Cb 0.00 0.25 0.62 0.00 0.21 0.00 0.00 66.02 67.10 1wwu s SER 39 CO 0.05 -0.35 1.45 -0.81 0.41 0.00 0.00 173.24 174.00 1wwu n PRO 40 N 0.26 0.02 -0.10 12.44 -0.04 -1.26 -2.27 135.00 144.05 1wwu n PRO 40 Ca -0.06 0.25 -0.24 0.00 -0.04 0.00 0.00 63.50 63.41 1wwu n PRO 40 Cb 0.59 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.44 1wwu n PRO 40 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1wwu n ARG 41 N -1.48 0.62 0.04 0.54 3.00 -1.26 -3.83 116.66 114.29 1wwu n ARG 41 Ca 0.04 0.35 0.00 0.00 -0.01 0.00 0.00 57.85 58.23 1wwu n ARG 41 Cb 0.16 -1.62 0.32 0.00 0.00 0.00 0.00 32.46 31.33 1wwu n ARG 41 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 177.63 176.79 1wwu h ILE 42 N -0.69 1.20 -0.36 0.55 -0.00 -1.89 0.21 117.51 116.52 1wwu h ILE 42 Ca -0.53 -0.84 -0.12 0.00 -0.00 0.00 0.00 64.86 63.38 1wwu h ILE 42 Cb 1.62 1.09 -0.01 0.00 -0.00 0.00 0.00 36.82 39.51 1wwu h ILE 42 CO -0.23 0.27 -0.26 0.58 -0.00 0.00 0.00 178.15 178.52 1wwu h VAL 43 N 0.39 1.27 0.00 0.16 2.07 -1.65 0.31 116.25 118.81 1wwu h VAL 43 Ca 0.08 -1.38 -0.04 0.00 0.82 0.00 0.00 66.70 66.18 1wwu h VAL 43 Cb 0.38 1.28 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 1wwu h VAL 43 CO 0.02 0.45 -0.64 -0.33 0.02 0.00 0.00 177.57 177.09 1wwu h GLU 44 N 0.63 0.00 0.07 1.57 4.39 -1.57 0.21 114.58 119.88 1wwu h GLU 44 Ca 0.08 0.00 -0.30 0.00 0.34 0.00 0.00 59.36 59.48 1wwu h GLU 44 Cb 0.77 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.39 1wwu h GLU 44 CO 0.06 0.13 -1.59 -0.91 -1.16 0.00 0.00 179.01 175.54 1wwu h ASN 45 N 0.00 0.22 -0.01 1.42 2.35 -0.42 -3.36 115.58 115.78 1wwu h ASN 45 Ca -0.02 -0.36 0.00 0.00 -0.55 0.00 0.00 56.30 55.36 1wwu h ASN 45 Cb 1.15 -0.07 0.00 0.00 0.05 0.00 0.00 38.32 39.45 1wwu h ASN 45 CO 0.02 1.31 -0.45 0.18 -1.65 0.00 0.00 177.43 176.84 1wwu n LEU 46 N -3.31 1.40 -0.68 1.61 4.77 0.11 -4.41 117.00 116.48 1wwu n LEU 46 Ca -0.17 -0.69 0.00 0.00 -0.03 0.00 0.00 56.01 55.12 1wwu n LEU 46 Cb 1.03 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 42.16 1wwu n LEU 46 CO 0.47 0.28 0.34 0.61 -1.33 0.00 0.00 177.39 177.76 1wwu n GLY 47 N 1.22 1.70 0.00 -0.72 0.00 0.74 -3.17 105.19 104.96 1wwu n GLY 47 Ca 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 0.09 0.00 -2.90 -0.61 -5.35 -1.26 -4.50 119.36 104.83 1wwu n ILE 48 Ca 0.03 0.00 -0.40 0.00 -0.27 0.00 0.00 62.75 62.11 1wwu n ILE 48 Cb 0.37 0.04 -0.06 0.00 -1.74 0.00 0.00 39.64 38.25 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 -3.07 4.60 1.22 7.28 1.43 -1.19 -4.70 118.68 124.25 1wwu s LEU 49 Ca 0.00 1.73 -0.17 0.00 -1.03 0.00 0.00 54.13 54.66 1wwu s LEU 49 Cb 0.00 -3.40 0.29 0.00 0.03 0.00 0.00 46.19 43.11 1wwu s LEU 49 CO 0.00 0.17 1.03 0.42 0.23 0.00 0.00 176.35 178.20 1wwu s THR 50 N -1.02 1.68 0.13 5.49 -4.23 -1.26 -4.12 115.64 112.31 1wwu s THR 50 Ca 0.38 0.00 -0.32 0.00 -1.18 0.00 0.00 61.69 60.57 1wwu s THR 50 Cb -0.24 -2.25 -0.11 0.00 1.34 0.00 0.00 72.50 71.25 1wwu s THR 50 CO 0.28 0.00 1.54 1.23 -0.54 0.00 0.00 174.62 177.13 1wwu h GLY 51 N -2.73 -1.01 1.31 3.99 0.00 0.55 -0.04 103.07 105.15 1wwu h GLY 51 Ca -0.52 0.73 -0.15 0.00 0.00 0.00 0.00 47.33 47.40 1wwu h GLY 51 CO 0.42 -0.11 -0.40 -0.56 0.00 0.00 0.00 176.54 175.89 1wwu h PRO 52 N -0.36 0.75 -0.94 4.80 0.13 -1.79 -2.66 132.00 131.94 1wwu h PRO 52 Ca 0.08 -0.39 0.12 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 31.64 1wwu h PRO 52 CO -0.62 1.02 0.60 1.96 -0.23 0.00 0.00 178.00 180.72 1wwu h GLN 53 N 0.61 0.84 0.03 0.86 4.20 -1.71 -0.72 115.11 119.23 1wwu h GLN 53 Ca 0.05 -0.05 -0.00 0.00 0.06 0.00 0.00 58.65 58.71 1wwu h GLN 53 Cb 0.95 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 28.54 1wwu h GLN 53 CO 0.09 0.55 -0.02 1.25 -0.67 0.00 0.00 178.83 180.04 1wwu h LEU 54 N 0.86 -0.04 -1.97 1.46 5.85 -0.96 -3.22 115.31 117.30 1wwu h LEU 54 Ca 0.46 -0.67 0.09 0.00 0.84 0.00 0.00 57.88 58.60 1wwu h LEU 54 Cb 0.55 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 1wwu h LEU 54 CO -0.22 0.71 0.42 -0.26 -0.34 0.00 0.00 178.44 178.75 1wwu h PHE 55 N -0.85 0.00 0.00 1.25 0.04 -1.12 0.40 116.94 116.67 1wwu h PHE 55 Ca -0.00 0.00 -0.06 0.00 2.80 0.00 0.00 57.97 60.71 1wwu h PHE 55 Cb 0.70 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.85 1wwu h PHE 55 CO 0.17 0.00 -0.28 0.66 -0.60 0.00 0.00 178.31 178.27 1wwu h SER 56 N 0.00 0.00 -3.61 2.17 4.64 -1.15 -3.43 113.55 112.17 1wwu h SER 56 Ca 0.15 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.95 1wwu h SER 56 Cb 0.99 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.11 1wwu h SER 56 CO -0.00 0.28 0.57 -0.76 -0.87 0.00 0.00 176.83 176.05 1wwu s LEU 57 N -7.61 4.46 0.58 5.97 1.43 0.14 -5.04 118.68 118.61 1wwu s LEU 57 Ca -0.02 2.37 0.08 0.00 -1.03 0.00 0.00 54.13 55.53 1wwu s LEU 57 Cb 0.13 -3.62 0.08 0.00 0.03 0.00 0.00 46.19 42.81 1wwu s LEU 57 CO 0.67 -0.38 0.67 0.54 0.23 0.00 0.00 176.35 178.07 1wwu s ASN 58 N -0.18 4.89 0.03 2.29 4.22 -1.26 -4.89 114.94 120.05 1wwu s ASN 58 Ca 0.51 -1.03 -0.10 0.00 -2.14 0.00 0.00 52.86 50.10 1wwu s ASN 58 Cb -0.35 0.43 -0.04 0.00 1.28 0.00 0.00 41.25 42.57 1wwu s ASN 58 CO 0.41 -1.30 1.17 0.50 -2.04 0.00 0.00 177.10 175.83 1wwu h LYS 59 N 0.35 -0.18 -0.73 3.55 3.64 -1.94 0.55 116.57 121.82 1wwu h LYS 59 Ca -0.32 0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.19 1wwu h LYS 59 Cb 1.30 0.04 -0.12 0.00 -0.41 0.00 0.00 32.23 33.03 1wwu h LYS 59 CO 0.46 -0.12 -0.40 1.05 -2.27 0.00 0.00 179.45 178.18 1wwu h GLU 60 N -0.19 -0.12 -0.14 1.90 4.11 -1.96 -0.30 114.58 117.88 1wwu h GLU 60 Ca 0.01 0.01 0.04 0.00 0.07 0.00 0.00 59.36 59.49 1wwu h GLU 60 Cb 0.21 0.03 -0.07 0.00 0.50 0.00 0.00 28.75 29.42 1wwu h GLU 60 CO -0.13 -0.08 -0.44 0.93 0.07 0.00 0.00 179.01 179.36 1wwu h GLU 61 N -0.13 -0.49 -0.83 1.06 3.07 -1.85 0.14 114.58 115.55 1wwu h GLU 61 Ca 0.24 0.03 0.22 0.00 -0.50 0.00 0.00 59.36 59.35 1wwu h GLU 61 Cb 0.56 0.11 -0.05 0.00 -0.84 0.00 0.00 28.75 28.54 1wwu h GLU 61 CO -0.79 -0.33 0.58 -0.07 -1.40 0.00 0.00 179.01 177.01 1wwu h LEU 62 N -0.51 0.17 -0.61 1.33 3.38 0.46 0.41 115.31 119.95 1wwu h LEU 62 Ca 0.07 0.02 -0.14 0.00 0.09 0.00 0.00 57.88 57.91 1wwu h LEU 62 Cb 0.64 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.35 1wwu h LEU 62 CO -0.41 0.07 -0.68 0.11 0.09 0.00 0.00 178.44 177.61 1wwu h LYS 63 N 0.17 0.00 -0.11 1.13 1.57 0.82 0.71 116.57 120.86 1wwu h LYS 63 Ca 0.41 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 59.14 1wwu h LYS 63 Cb 1.37 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.67 1wwu h LYS 63 CO -0.07 0.68 -0.16 0.87 -0.57 0.00 0.00 179.45 180.19 1wwu h LYS 64 N 0.00 0.17 0.00 3.15 1.57 0.15 -1.30 116.57 120.32 1wwu h LYS 64 Ca -0.01 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.56 1wwu h LYS 64 Cb 1.23 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.49 1wwu h LYS 64 CO 0.09 0.34 -1.45 0.28 -0.57 0.00 0.00 179.45 178.14 1wwu n VAL 65 N -4.27 1.30 0.26 0.50 0.31 -1.11 -4.74 118.33 110.58 1wwu n VAL 65 Ca -0.01 -0.04 -0.15 0.00 -0.01 0.00 0.00 64.34 64.13 1wwu n VAL 65 Cb 0.28 -1.98 -0.08 0.00 -0.91 0.00 0.00 33.84 31.15 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 -0.84 1.66 0.10 0.00 0.00 -0.49 -4.44 105.19 101.18 1wwu n GLY 67 Ca -0.11 -0.57 -0.17 0.00 0.00 0.00 0.00 46.02 45.17 1wwu n GLY 67 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wwu n GLU 68 N 0.00 0.53 -0.36 1.61 4.71 -1.26 -4.40 120.64 121.47 1wwu n GLU 68 Ca 0.00 0.49 -0.02 0.00 -0.01 0.00 0.00 57.16 57.62 1wwu n GLU 68 Cb 0.00 -1.67 0.10 0.00 -1.01 0.00 0.00 31.44 28.86 1wwu n GLU 68 CO 0.00 0.00 0.00 0.93 0.09 0.00 0.00 177.13 178.15 1wwu h GLU 69 N -1.00 1.26 -0.89 3.49 3.07 -1.92 -2.84 114.58 115.76 1wwu h GLU 69 Ca -0.26 -0.08 0.26 0.00 -0.50 0.00 0.00 59.36 58.78 1wwu h GLU 69 Cb 1.08 -0.28 -0.16 0.00 -0.84 0.00 0.00 28.75 28.54 1wwu h GLU 69 CO -0.16 0.83 0.07 0.41 -1.40 0.00 0.00 179.01 178.76 1wwu n GLY 70 N -1.37 -1.15 0.26 -3.84 0.00 -1.26 0.14 105.19 97.97 1wwu n GLY 70 Ca 0.11 0.85 -0.01 0.00 0.00 0.00 0.00 46.02 46.97 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 0.96 -0.12 1.61 2.07 -1.72 -0.86 116.25 118.19 1wwu h VAL 71 Ca 0.56 -0.24 -0.13 0.00 0.82 0.00 0.00 66.70 67.71 1wwu h VAL 71 Cb 1.20 0.21 0.00 0.00 -1.52 0.00 0.00 31.29 31.19 1wwu h VAL 71 CO -0.82 0.13 -0.44 -0.09 0.02 0.00 0.00 177.57 176.36 1wwu h ARG 72 N 0.69 0.51 -0.74 1.57 9.65 0.10 -3.07 114.38 123.09 1wwu h ARG 72 Ca 0.30 -0.39 0.10 0.00 -1.10 0.00 0.00 59.98 58.90 1wwu h ARG 72 Cb 0.20 0.07 -0.08 0.00 -1.39 0.00 0.00 29.97 28.77 1wwu h ARG 72 CO -0.19 1.02 0.37 0.28 2.80 0.00 0.00 179.97 184.25 1wwu h VAL 73 N 0.12 0.82 -0.75 0.20 2.07 -0.32 -1.31 116.25 117.07 1wwu h VAL 73 Ca -0.02 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1wwu h VAL 73 Cb 1.08 0.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.97 1wwu h VAL 73 CO 0.09 0.11 0.41 0.22 0.02 0.00 0.00 177.57 178.42 1wwu h TYR 74 N 0.61 1.04 -0.08 1.57 3.20 -1.19 0.16 116.97 122.27 1wwu h TYR 74 Ca 0.37 -0.03 0.02 0.00 3.14 0.00 0.00 58.73 62.24 1wwu h TYR 74 Cb 0.43 -0.33 -0.00 0.00 1.54 0.00 0.00 36.73 38.36 1wwu h TYR 74 CO -0.11 0.73 0.06 1.03 -1.64 0.00 0.00 178.16 178.24 1wwu h SER 75 N 1.04 0.00 0.02 -2.11 0.87 -1.15 -2.46 113.55 109.75 1wwu h SER 75 Ca 0.26 0.00 -0.20 0.00 -1.23 0.00 0.00 61.79 60.62 1wwu h SER 75 Cb 0.04 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 61.98 1wwu h SER 75 CO -0.04 0.00 -1.10 1.56 -0.53 0.00 0.00 176.83 176.72 1wwu h GLN 76 N 0.00 0.05 -0.31 2.24 1.08 -0.93 -3.35 115.11 113.88 1wwu h GLN 76 Ca 0.04 -0.08 0.04 0.00 -1.45 0.00 0.00 58.65 57.20 1wwu h GLN 76 Cb 0.16 0.03 -0.06 0.00 -0.05 0.00 0.00 27.48 27.56 1wwu h GLN 76 CO -0.00 1.04 -0.41 -0.07 -0.95 0.00 0.00 178.83 178.44 1wwu h LEU 77 N -0.85 -1.38 -0.93 1.46 3.38 -0.48 0.08 115.31 116.59 1wwu h LEU 77 Ca -0.29 0.18 0.26 0.00 0.09 0.00 0.00 57.88 58.12 1wwu h LEU 77 Cb 1.35 0.57 -0.17 0.00 0.09 0.00 0.00 40.66 42.50 1wwu h LEU 77 CO -0.12 -0.29 0.11 0.00 0.09 0.00 0.00 178.44 178.22 1wwu h THR 78 N -0.29 0.14 -0.86 0.22 1.03 -1.66 0.82 112.91 112.32 1wwu h THR 78 Ca 0.05 -0.02 0.00 0.00 -0.01 0.00 0.00 66.41 66.43 1wwu h THR 78 Cb 0.43 0.06 -0.04 0.00 -1.07 0.00 0.00 68.15 67.53 1wwu h THR 78 CO -0.44 0.01 0.55 0.24 -0.01 0.00 0.00 175.52 175.87 1wwu h MET 79 N 0.07 1.14 -0.33 0.00 2.86 -1.17 -0.10 114.93 117.41 1wwu h MET 79 Ca 0.58 -0.08 -0.14 0.00 -2.06 0.00 0.00 59.70 57.99 1wwu h MET 79 Cb 1.20 -0.25 -0.00 0.00 0.06 0.00 0.00 31.60 32.60 1wwu h MET 79 CO -0.81 0.77 -0.35 0.37 1.06 0.00 0.00 176.91 177.96 1wwu h GLN 80 N 1.17 0.82 -0.36 1.72 5.75 0.17 -2.25 115.11 122.13 1wwu h GLN 80 Ca 0.31 -0.44 -0.02 0.00 -0.15 0.00 0.00 58.65 58.36 1wwu h GLN 80 Cb -0.10 0.02 -0.02 0.00 1.07 0.00 0.00 27.48 28.45 1wwu h GLN 80 CO -0.06 1.08 0.16 0.87 -2.65 0.00 0.00 178.83 178.22 1wwu h LYS 81 N 0.60 0.52 0.00 1.69 1.57 -0.22 -1.44 116.57 119.30 1wwu h LYS 81 Ca 0.05 -0.08 -0.04 0.00 -1.87 0.00 0.00 60.65 58.70 1wwu h LYS 81 Cb 0.93 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.15 1wwu h LYS 81 CO 0.09 0.49 -0.21 0.00 -0.57 0.00 0.00 179.45 179.25 1wwu h ALA 82 N 1.01 1.39 -0.01 3.86 0.00 -1.02 -1.93 119.26 122.56 1wwu h ALA 82 Ca 0.12 -0.19 -0.21 0.00 0.00 0.00 0.00 54.91 54.63 1wwu h ALA 82 Cb 0.15 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 1wwu h ALA 82 CO -0.01 0.26 -0.90 0.35 0.00 0.00 0.00 179.25 178.95 1wwu h PHE 83 N 0.00 0.55 -0.15 0.00 3.57 -0.88 -3.29 116.94 116.73 1wwu h PHE 83 Ca -0.00 -0.29 -0.14 0.00 3.53 0.00 0.00 57.97 61.07 1wwu h PHE 83 Cb 0.44 -0.07 0.00 0.00 2.79 0.00 0.00 35.95 39.12 1wwu h PHE 83 CO 0.00 1.10 -0.46 -0.07 -2.23 0.00 0.00 178.31 176.65 1wwu h LEU 84 N 0.22 0.66 -1.65 0.59 3.38 -0.86 -3.16 115.31 114.49 1wwu h LEU 84 Ca -0.07 -0.59 0.50 0.00 0.09 0.00 0.00 57.88 57.82 1wwu h LEU 84 Cb 1.52 -0.19 -0.09 0.00 0.09 0.00 0.00 40.66 41.99 1wwu h LEU 84 CO 0.15 1.14 1.16 -0.62 0.09 0.00 0.00 178.44 180.36 1wwu n GLU 85 N -4.23 -0.01 -0.06 1.13 1.02 -0.76 -0.49 120.64 117.23 1wwu n GLU 85 Ca -0.07 1.06 -0.03 0.00 -0.02 0.00 0.00 57.16 58.11 1wwu n GLU 85 Cb 0.57 -2.32 -0.01 0.00 -0.02 0.00 0.00 31.44 29.66 1wwu n GLU 85 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1wwu h LYS 86 N 0.00 0.00 -6.81 3.49 1.57 -1.70 -3.46 116.57 109.66 1wwu h LYS 86 Ca 0.86 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 59.12 1wwu h LYS 86 Cb 3.23 0.00 0.05 0.00 0.08 0.00 0.00 32.23 35.59 1wwu h LYS 86 CO -0.15 0.07 0.63 1.14 -0.57 0.00 0.00 179.45 180.57 1wwu s GLN 87 N -1.82 4.39 0.03 3.15 -2.07 0.35 -5.03 119.66 118.66 1wwu s GLN 87 Ca -0.06 2.13 -0.01 0.00 -1.82 0.00 0.00 55.36 55.61 1wwu s GLN 87 Cb 0.01 -3.12 -0.03 0.00 -1.09 0.00 0.00 33.01 28.78 1wwu s GLN 87 CO 0.12 -0.18 -0.02 1.14 -1.32 0.00 0.00 175.29 175.03 1wwu s GLN 88 N -1.19 0.42 -0.51 9.60 -2.07 -1.26 -4.79 119.66 119.86 1wwu s GLN 88 Ca 0.51 -0.80 0.07 0.00 -1.82 0.00 0.00 55.36 53.32 1wwu s GLN 88 Cb -0.38 0.15 0.24 0.00 -1.09 0.00 0.00 33.01 31.92 1wwu s GLN 88 CO 0.47 -0.07 0.60 0.45 -1.32 0.00 0.00 175.29 175.41 1wwu n SER 89 N 1.10 1.76 0.00 12.60 2.88 -1.26 -5.07 113.62 125.63 1wwu n SER 89 Ca -0.21 -3.01 0.00 0.00 -1.33 0.00 0.00 58.87 54.33 1wwu n SER 89 Cb 0.57 -0.65 0.00 0.00 -0.75 0.00 0.00 64.21 63.38 1wwu n SER 89 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wwu n GLY 90 N 1.32 4.23 3.73 0.46 0.00 -1.26 -5.09 105.19 108.58 1wwu n GLY 90 Ca 0.25 -1.55 -0.38 0.00 0.00 0.00 0.00 46.02 44.34 1wwu n GLY 90 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu s SER 91 N 0.00 6.67 -0.95 1.61 0.01 -1.26 -5.02 113.70 114.76 1wwu s SER 91 Ca 0.00 0.80 -0.18 0.00 1.31 0.00 0.00 55.95 57.87 1wwu s SER 91 Cb 0.00 -2.27 0.13 0.00 0.21 0.00 0.00 66.02 64.09 1wwu s SER 91 CO 0.00 0.04 1.16 -1.61 0.41 0.00 0.00 173.24 173.24 1wwu s GLU 92 N 0.45 3.64 0.96 12.44 2.02 -1.26 -5.02 118.70 131.93 1wwu s GLU 92 Ca 0.25 -1.81 -0.14 0.00 0.02 0.00 0.00 54.97 53.29 1wwu s GLU 92 Cb -0.15 -4.94 0.00 0.00 0.10 0.00 0.00 34.13 29.14 1wwu s GLU 92 CO 0.10 -1.78 0.17 1.47 0.02 0.00 0.00 175.26 175.24 1wwu n LEU 93 N 6.54 -1.33 -3.96 1.80 -0.00 -1.26 -5.01 117.00 113.79 1wwu n LEU 93 Ca 0.25 0.29 -0.26 0.00 -0.00 0.00 0.00 56.01 56.30 1wwu n LEU 93 Cb 0.49 -1.12 -0.17 0.00 -0.00 0.00 0.00 43.42 42.62 1wwu n LEU 93 CO 0.52 -4.06 -0.45 -0.94 -0.00 0.00 0.00 177.39 172.45 1wwu s SER 94 N -1.83 1.97 0.50 1.45 1.04 -1.26 -5.12 113.70 110.45 1wwu s SER 94 Ca 0.54 -0.30 -0.22 0.00 0.48 0.00 0.00 55.95 56.45 1wwu s SER 94 Cb -0.20 -0.82 -0.08 0.00 0.10 0.00 0.00 66.02 65.01 1wwu s SER 94 CO 0.70 -0.05 1.02 0.61 0.98 0.00 0.00 173.24 176.50 1wwu n GLY 95 N 4.44 -0.15 3.56 7.32 0.00 -1.26 -4.85 105.19 114.25 1wwu n GLY 95 Ca -0.17 0.02 -0.39 0.00 0.00 0.00 0.00 46.02 45.48 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 -2.37 2.74 0.20 1.61 0.04 -1.26 -4.95 135.00 131.01 1wwu s PRO 96 Ca 0.68 0.71 -0.33 0.00 0.04 0.00 0.00 61.00 62.11 1wwu s PRO 96 Cb -0.48 -4.35 -0.13 0.00 0.04 0.00 0.00 34.50 29.58 1wwu s PRO 96 CO 0.53 -2.59 1.65 -1.13 0.04 0.00 0.00 177.00 175.50 1wwu n SER 97 N 12.33 3.61 -3.99 6.66 3.41 -1.26 -4.98 113.62 129.39 1wwu n SER 97 Ca 0.20 1.08 -0.30 0.00 -0.26 0.00 0.00 58.87 59.59 1wwu n SER 97 Cb 0.51 -1.52 -0.16 0.00 -0.26 0.00 0.00 64.21 62.79 1wwu n SER 97 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1wwu s SER 98 N 1.00 3.09 0.00 4.04 0.15 -1.26 -5.32 113.70 115.40 1wwu s SER 98 Ca 0.75 -0.73 0.00 0.00 0.70 0.00 0.00 55.95 56.68 1wwu s SER 98 Cb -0.57 -1.19 0.00 0.00 -1.71 0.00 0.00 66.02 62.55 1wwu s SER 98 CO 0.36 -0.12 0.02 0.61 1.20 0.00 0.00 173.24 175.32