#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 6.84 0.17 1.61 0.15 -1.26 -4.84 113.70 116.36 1wwu s SER 2 Ca 0.00 -2.42 -0.27 0.00 0.70 0.00 0.00 55.95 53.96 1wwu s SER 2 Cb 0.00 -2.55 0.02 0.00 -1.71 0.00 0.00 66.02 61.77 1wwu s SER 2 CO 0.00 -1.15 1.55 0.28 1.20 0.00 0.00 173.24 175.13 1wwu h SER 3 N 7.73 -1.74 -3.76 5.45 0.02 -2.15 -3.47 113.55 115.63 1wwu h SER 3 Ca 0.41 0.28 0.18 0.00 -0.84 0.00 0.00 61.79 61.82 1wwu h SER 3 Cb 0.88 0.79 -0.10 0.00 0.14 0.00 0.00 62.40 64.11 1wwu h SER 3 CO 1.43 -0.31 -1.02 0.61 -1.14 0.00 0.00 176.83 176.39 1wwu n GLY 4 N -1.37 -3.57 3.60 -3.77 0.00 -1.26 -5.02 105.19 93.79 1wwu n GLY 4 Ca 0.02 -1.01 -0.03 0.00 0.00 0.00 0.00 46.02 45.00 1wwu n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wwu s SER 5 N -6.16 -1.00 0.42 1.61 0.15 -1.26 -5.15 113.70 102.31 1wwu s SER 5 Ca 0.00 1.49 -0.21 0.00 0.70 0.00 0.00 55.95 57.93 1wwu s SER 5 Cb 0.00 2.02 -0.14 0.00 -1.71 0.00 0.00 66.02 66.19 1wwu s SER 5 CO 0.00 -0.22 0.27 -1.20 1.20 0.00 0.00 173.24 173.29 1wwu n SER 6 N 5.23 -2.08 -4.32 5.45 7.64 -1.26 -4.95 113.62 119.33 1wwu n SER 6 Ca -0.13 0.84 -0.34 0.00 1.01 0.00 0.00 58.87 60.24 1wwu n SER 6 Cb 0.51 -0.98 -0.14 0.00 -1.01 0.00 0.00 64.21 62.59 1wwu n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wwu s GLY 7 N -0.99 1.58 -0.14 0.23 0.00 -1.26 -5.10 107.32 101.64 1wwu s GLY 7 Ca 0.61 -1.08 -0.02 0.00 0.00 0.00 0.00 44.72 44.23 1wwu s GLY 7 CO 0.61 0.23 -0.06 -0.12 0.00 0.00 0.00 173.10 173.75 1wwu s PHE 8 N 1.10 2.96 -0.16 1.90 5.36 -1.26 -5.11 117.98 122.78 1wwu s PHE 8 Ca 0.01 -0.33 -0.04 0.00 -0.96 0.00 0.00 56.93 55.61 1wwu s PHE 8 Cb -0.15 -1.89 -0.03 0.00 -0.34 0.00 0.00 43.02 40.61 1wwu s PHE 8 CO -0.01 -0.02 -0.03 0.50 -1.46 0.00 0.00 175.22 174.20 1wwu s ARG 9 N 0.17 3.71 0.30 10.12 6.06 -1.26 -5.08 118.95 132.96 1wwu s ARG 9 Ca -0.03 -0.50 -0.29 0.00 -2.50 0.00 0.00 55.73 52.41 1wwu s ARG 9 Cb -0.14 -2.95 -0.10 0.00 0.06 0.00 0.00 34.95 31.82 1wwu s ARG 9 CO 0.03 0.25 1.43 0.08 -2.50 0.00 0.00 175.30 174.59 1wwu s VAL 10 N 0.36 2.51 -0.28 7.11 1.01 -1.26 -5.01 120.40 124.83 1wwu s VAL 10 Ca -0.03 0.46 -0.01 0.00 0.00 0.00 0.00 61.98 62.39 1wwu s VAL 10 Cb -0.14 -3.29 0.09 0.00 0.00 0.00 0.00 36.38 33.04 1wwu s VAL 10 CO 0.03 0.09 0.09 -1.61 0.00 0.00 0.00 175.10 173.69 1wwu s GLU 11 N -1.08 0.67 0.41 2.72 8.01 -1.26 -5.13 118.70 123.03 1wwu s GLU 11 Ca 0.56 -0.89 0.00 0.00 0.01 0.00 0.00 54.97 54.65 1wwu s GLU 11 Cb -0.43 -1.93 -0.02 0.00 -4.31 0.00 0.00 34.13 27.45 1wwu s GLU 11 CO 0.50 -0.92 0.62 1.03 0.01 0.00 0.00 175.26 176.51 1wwu s ARG 12 N 1.71 3.24 0.07 1.61 1.81 -1.26 -5.03 118.95 121.10 1wwu s ARG 12 Ca 0.07 -0.42 -0.31 0.00 -1.72 0.00 0.00 55.73 53.35 1wwu s ARG 12 Cb -0.17 -2.60 -0.08 0.00 -0.45 0.00 0.00 34.95 31.65 1wwu s ARG 12 CO -0.23 -0.10 1.69 0.45 -0.68 0.00 0.00 175.30 176.43 1wwu s SER 13 N -4.14 6.57 -0.03 0.23 0.15 -1.26 -4.99 113.70 110.23 1wwu s SER 13 Ca 0.45 2.52 -0.07 0.00 0.70 0.00 0.00 55.95 59.56 1wwu s SER 13 Cb -0.10 -2.56 0.01 0.00 -1.71 0.00 0.00 66.02 61.66 1wwu s SER 13 CO 0.37 -0.91 0.15 -1.10 1.20 0.00 0.00 173.24 172.95 1wwu s GLN 14 N 2.82 0.36 -0.02 5.44 -0.21 -1.26 -5.07 119.66 121.71 1wwu s GLN 14 Ca 0.76 -0.12 -0.25 0.00 0.02 0.00 0.00 55.36 55.76 1wwu s GLN 14 Cb -0.40 0.15 -0.20 0.00 1.00 0.00 0.00 33.01 33.56 1wwu s GLN 14 CO 0.33 -0.07 1.23 -1.00 -2.12 0.00 0.00 175.29 173.66 1wwu h PRO 15 N 4.99 -0.05 -3.33 2.91 0.13 -2.06 -3.45 132.00 131.14 1wwu h PRO 15 Ca -0.28 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 64.60 1wwu h PRO 15 Cb 1.20 0.01 -0.31 0.00 0.13 0.00 0.00 31.00 32.02 1wwu h PRO 15 CO 0.40 0.42 -0.62 0.00 -0.23 0.00 0.00 178.00 177.97 1wwu s ALA 16 N -4.26 -0.20 0.01 -0.56 0.00 -1.26 -5.06 121.76 110.42 1wwu s ALA 16 Ca -0.16 0.56 -0.25 0.00 0.00 0.00 0.00 51.96 52.11 1wwu s ALA 16 Cb 0.02 -0.38 -0.15 0.00 0.00 0.00 0.00 23.12 22.60 1wwu s ALA 16 CO 0.65 -0.13 1.16 0.66 0.00 0.00 0.00 175.76 178.09 1wwu h SER 17 N 7.07 -0.50 -4.18 0.00 4.64 -1.98 -3.45 113.55 115.14 1wwu h SER 17 Ca -0.41 -0.10 -0.37 0.00 -0.47 0.00 0.00 61.79 60.44 1wwu h SER 17 Cb 1.15 0.13 -0.27 0.00 -0.31 0.00 0.00 62.40 63.10 1wwu h SER 17 CO 0.44 -0.13 -0.77 -1.10 -0.87 0.00 0.00 176.83 174.40 1wwu s GLN 18 N -4.59 0.68 0.05 4.77 -1.52 -1.26 -5.13 119.66 112.67 1wwu s GLN 18 Ca -0.14 -0.45 -0.31 0.00 -1.95 0.00 0.00 55.36 52.52 1wwu s GLN 18 Cb 0.02 -0.63 -0.07 0.00 -0.22 0.00 0.00 33.01 32.11 1wwu s GLN 18 CO 0.49 0.16 1.41 -1.25 -0.25 0.00 0.00 175.29 175.85 1wwu s PRO 19 N -0.58 4.30 -0.08 2.91 0.04 -1.26 -4.98 135.00 135.34 1wwu s PRO 19 Ca 0.01 2.03 0.02 0.00 0.04 0.00 0.00 61.00 63.09 1wwu s PRO 19 Cb -0.05 -3.45 0.02 0.00 0.04 0.00 0.00 34.50 31.06 1wwu s PRO 19 CO 0.00 -0.52 -0.12 -1.17 0.04 0.00 0.00 177.00 175.23 1wwu s LEU 20 N 1.88 1.55 0.00 -3.56 1.98 -1.26 -4.97 118.68 114.31 1wwu s LEU 20 Ca 0.65 -0.32 -0.01 0.00 -2.89 0.00 0.00 54.13 51.56 1wwu s LEU 20 Cb -0.34 -0.87 0.00 0.00 0.66 0.00 0.00 46.19 45.64 1wwu s LEU 20 CO 0.28 -0.00 0.30 0.35 -1.89 0.00 0.00 176.35 175.38 1wwu n THR 21 N 4.14 0.00 0.08 3.68 -2.24 -1.26 -4.94 114.28 113.73 1wwu n THR 21 Ca -0.20 -1.14 -0.06 0.00 -2.27 0.00 0.00 64.05 60.38 1wwu n THR 21 Cb 0.51 0.69 0.09 0.00 -2.10 0.00 0.00 70.33 69.52 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 0.31 0.00 4.78 -1.99 -1.99 -2.83 116.97 116.89 1wwu h TYR 22 Ca -0.17 -0.13 0.00 0.00 2.00 0.00 0.00 58.73 60.43 1wwu h TYR 22 Cb 0.74 -0.05 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 -3.82 0.08 -2.82 4.88 2.13 -1.26 -4.04 120.64 115.79 1wwu n GLU 23 Ca -0.03 0.36 -0.42 0.00 0.66 0.00 0.00 57.16 57.73 1wwu n GLU 23 Cb 0.67 -1.67 -0.04 0.00 0.27 0.00 0.00 31.44 30.67 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 -3.54 6.96 0.24 4.31 0.01 -1.07 -4.96 113.70 115.65 1wwu s SER 24 Ca 0.05 1.19 0.00 0.00 1.31 0.00 0.00 55.95 58.50 1wwu s SER 24 Cb 0.08 -2.47 0.00 0.00 0.21 0.00 0.00 66.02 63.84 1wwu s SER 24 CO 0.29 -0.52 0.00 0.61 0.41 0.00 0.00 173.24 174.03 1wwu n GLY 25 N 3.53 -1.37 0.18 3.44 0.00 -1.26 0.31 105.19 110.02 1wwu n GLY 25 Ca 0.07 -1.55 0.03 0.00 0.00 0.00 0.00 46.02 44.56 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 -0.24 1.61 0.13 -1.86 -2.05 132.00 129.59 1wwu h PRO 26 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.09 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 0.43 -0.02 -0.44 -0.23 0.00 0.00 178.00 177.74 1wwu h ASP 27 N 0.00 0.33 0.07 1.44 5.19 -1.90 -2.86 116.42 118.70 1wwu h ASP 27 Ca -0.00 -0.05 -0.25 0.00 -0.62 0.00 0.00 57.03 56.10 1wwu h ASP 27 Cb 0.82 -0.09 -0.01 0.00 0.18 0.00 0.00 39.33 40.23 1wwu h ASP 27 CO 0.06 0.41 -1.33 -0.33 -3.12 0.00 0.00 179.24 174.92 1wwu h GLU 28 N 0.35 0.16 -0.85 3.56 4.39 -1.86 -3.33 114.58 117.00 1wwu h GLU 28 Ca 0.08 -0.27 0.21 0.00 0.34 0.00 0.00 59.36 59.71 1wwu h GLU 28 Cb 0.27 0.10 -0.15 0.00 -0.10 0.00 0.00 28.75 28.87 1wwu h GLU 28 CO 0.01 1.13 -0.01 0.28 -1.16 0.00 0.00 179.01 179.26 1wwu h VAL 29 N -0.51 0.21 -0.16 3.13 2.07 -1.31 0.20 116.25 119.88 1wwu h VAL 29 Ca -0.31 -0.02 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 1wwu h VAL 29 Cb 1.61 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 1wwu h VAL 29 CO -0.02 0.01 0.09 -0.09 0.02 0.00 0.00 177.57 177.59 1wwu h ARG 30 N 0.07 0.21 -1.00 1.57 2.43 -1.67 -2.45 114.38 113.54 1wwu h ARG 30 Ca 0.48 -0.02 0.08 0.00 -0.81 0.00 0.00 59.98 59.71 1wwu h ARG 30 Cb 0.88 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 30.32 1wwu h ARG 30 CO -0.78 0.18 0.64 0.00 -1.51 0.00 0.00 179.97 178.50 1wwu h ALA 31 N 1.02 1.45 -0.67 2.80 0.00 -0.81 -0.80 119.26 122.25 1wwu h ALA 31 Ca 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1wwu h ALA 31 Cb 0.02 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 1wwu h ALA 31 CO -0.01 0.36 0.39 2.35 0.00 0.00 0.00 179.25 182.34 1wwu h TRP 32 N 1.11 0.90 0.41 0.00 7.01 -0.63 -2.02 115.95 122.72 1wwu h TRP 32 Ca 0.45 -0.01 -0.02 0.00 2.11 0.00 0.00 58.89 61.42 1wwu h TRP 32 Cb 0.28 -0.29 0.00 0.00 -2.10 0.00 0.00 29.16 27.05 1wwu h TRP 32 CO -0.00 0.63 -0.20 -0.07 -2.79 0.00 0.00 178.44 176.01 1wwu h LEU 33 N 0.92 -0.46 -0.83 0.65 3.38 -0.87 -3.17 115.31 114.93 1wwu h LEU 33 Ca 0.24 -0.12 0.21 0.00 0.09 0.00 0.00 57.88 58.30 1wwu h LEU 33 Cb 0.00 0.12 -0.13 0.00 0.09 0.00 0.00 40.66 40.74 1wwu h LEU 33 CO -0.04 -0.09 0.19 -0.33 0.09 0.00 0.00 178.44 178.26 1wwu h GLU 34 N -0.89 0.21 -0.88 1.13 5.08 -1.14 0.27 114.58 118.37 1wwu h GLU 34 Ca -0.06 -0.01 0.17 0.00 -1.00 0.00 0.00 59.36 58.46 1wwu h GLU 34 Cb 0.55 -0.05 -0.10 0.00 0.50 0.00 0.00 28.75 29.65 1wwu h GLU 34 CO 0.09 0.14 0.45 0.00 -1.00 0.00 0.00 179.01 178.69 1wwu h ALA 35 N 1.73 1.36 0.00 3.43 0.00 -1.34 0.25 119.26 124.70 1wwu h ALA 35 Ca 0.50 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 55.42 1wwu h ALA 35 Cb 0.96 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 1wwu h ALA 35 CO -0.62 -0.15 -0.45 0.87 0.00 0.00 0.00 179.25 178.90 1wwu h LYS 36 N 0.58 0.00 -3.24 0.00 1.79 -0.46 -3.47 116.57 111.76 1wwu h LYS 36 Ca 0.50 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 58.80 1wwu h LYS 36 Cb 0.79 0.00 0.06 0.00 -1.58 0.00 0.00 32.23 31.50 1wwu h LYS 36 CO -0.41 0.45 -0.31 0.00 -1.08 0.00 0.00 179.45 178.10 1wwu n ALA 37 N -2.39 -0.63 0.05 3.86 0.00 0.89 -4.99 120.51 117.30 1wwu n ALA 37 Ca -0.01 0.16 -0.02 0.00 0.00 0.00 0.00 53.44 53.56 1wwu n ALA 37 Cb 0.50 -2.58 -0.01 0.00 0.00 0.00 0.00 19.45 17.36 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 -1.17 -0.13 -1.47 0.00 0.04 -1.81 -3.50 116.94 108.90 1wwu h PHE 38 Ca -0.26 -0.00 0.27 0.00 2.80 0.00 0.00 57.97 60.78 1wwu h PHE 38 Cb 1.16 0.04 -0.18 0.00 2.20 0.00 0.00 35.95 39.18 1wwu h PHE 38 CO 0.22 -0.08 0.82 -1.54 -0.60 0.00 0.00 178.31 177.13 1wwu s SER 39 N -2.72 -0.12 0.51 2.17 1.04 -1.26 -5.02 113.70 108.30 1wwu s SER 39 Ca -0.02 -0.02 0.33 0.00 0.48 0.00 0.00 55.95 56.71 1wwu s SER 39 Cb 0.00 0.15 1.35 0.00 0.10 0.00 0.00 66.02 67.62 1wwu s SER 39 CO 0.06 -0.24 1.96 1.55 0.98 0.00 0.00 173.24 177.55 1wwu h PRO 40 N 2.00 0.00 0.01 4.02 0.13 -1.99 -2.29 132.00 133.88 1wwu h PRO 40 Ca -0.12 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.01 1wwu h PRO 40 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1wwu h PRO 40 CO 0.24 0.00 -0.00 -0.09 -0.23 0.00 0.00 178.00 177.91 1wwu h ARG 41 N 0.00 -0.01 -0.34 0.86 2.43 -1.98 -2.73 114.38 112.61 1wwu h ARG 41 Ca 0.00 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.11 1wwu h ARG 41 Cb 0.47 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.00 1wwu h ARG 41 CO 0.00 0.76 -0.07 -0.84 -1.51 0.00 0.00 179.97 178.32 1wwu h ILE 42 N -0.97 1.22 -0.47 1.20 -0.00 -1.92 0.68 117.51 117.25 1wwu h ILE 42 Ca -0.00 -0.95 -0.13 0.00 -0.00 0.00 0.00 64.86 63.78 1wwu h ILE 42 Cb 0.78 1.04 -0.01 0.00 -0.00 0.00 0.00 36.82 38.62 1wwu h ILE 42 CO 0.00 0.32 -0.23 0.58 -0.00 0.00 0.00 178.15 178.82 1wwu h VAL 43 N 0.53 1.27 0.00 0.16 2.07 -1.53 0.53 116.25 119.28 1wwu h VAL 43 Ca 0.10 -1.39 -0.12 0.00 0.82 0.00 0.00 66.70 66.11 1wwu h VAL 43 Cb 0.44 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 1wwu h VAL 43 CO 0.02 0.48 -0.90 -0.33 0.02 0.00 0.00 177.57 176.86 1wwu h GLU 44 N 0.84 0.00 0.00 1.57 4.39 -1.22 0.35 114.58 120.52 1wwu h GLU 44 Ca 0.11 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.61 1wwu h GLU 44 Cb 0.80 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.42 1wwu h GLU 44 CO 0.07 0.36 -1.24 -0.91 -1.16 0.00 0.00 179.01 176.13 1wwu h ASN 45 N 0.00 0.00 -0.01 1.42 2.35 0.45 -3.35 115.58 116.45 1wwu h ASN 45 Ca -0.07 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.68 1wwu h ASN 45 Cb 1.43 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.80 1wwu h ASN 45 CO 0.05 0.77 -0.28 0.18 -1.65 0.00 0.00 177.43 176.51 1wwu n LEU 46 N -3.09 1.05 -0.81 1.61 4.77 0.19 -4.49 117.00 116.23 1wwu n LEU 46 Ca -0.07 -0.70 0.02 0.00 -0.03 0.00 0.00 56.01 55.23 1wwu n LEU 46 Cb 0.90 0.00 0.12 0.00 -2.33 0.00 0.00 43.42 42.11 1wwu n LEU 46 CO 0.44 0.22 0.47 0.61 -1.33 0.00 0.00 177.39 177.80 1wwu n GLY 47 N 0.99 1.52 0.00 -0.72 0.00 0.12 -3.50 105.19 103.61 1wwu n GLY 47 Ca 0.04 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 0.18 0.00 -2.87 -0.61 -5.35 -1.26 -4.56 119.36 104.89 1wwu n ILE 48 Ca 0.08 0.00 -0.38 0.00 -0.27 0.00 0.00 62.75 62.18 1wwu n ILE 48 Cb 0.46 0.08 -0.06 0.00 -1.74 0.00 0.00 39.64 38.37 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 -2.90 4.47 0.93 7.28 1.43 -1.23 -4.75 118.68 123.91 1wwu s LEU 49 Ca 0.00 1.76 -0.12 0.00 -1.03 0.00 0.00 54.13 54.74 1wwu s LEU 49 Cb 0.00 -3.69 0.15 0.00 0.03 0.00 0.00 46.19 42.68 1wwu s LEU 49 CO 0.00 0.07 1.09 0.42 0.23 0.00 0.00 176.35 178.16 1wwu s THR 50 N -1.39 2.46 0.16 5.49 -4.23 -1.26 -4.11 115.64 112.75 1wwu s THR 50 Ca 0.44 0.15 -0.29 0.00 -1.18 0.00 0.00 61.69 60.80 1wwu s THR 50 Cb -0.21 -2.62 -0.05 0.00 1.34 0.00 0.00 72.50 70.96 1wwu s THR 50 CO 0.26 -0.19 1.51 0.61 -0.54 0.00 0.00 174.62 176.26 1wwu n GLY 51 N -1.06 -2.51 0.26 3.99 0.00 0.15 -0.28 105.19 105.75 1wwu n GLY 51 Ca 0.06 1.16 -0.13 0.00 0.00 0.00 0.00 46.02 47.11 1wwu n GLY 51 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu h PRO 52 N 0.00 0.93 -0.73 1.61 0.13 -1.80 -2.98 132.00 129.15 1wwu h PRO 52 Ca 0.17 -0.49 0.12 0.00 -0.87 0.00 0.00 66.00 64.93 1wwu h PRO 52 Cb 0.41 0.02 -0.05 0.00 0.13 0.00 0.00 31.00 31.51 1wwu h PRO 52 CO -0.92 1.14 0.48 1.96 -0.23 0.00 0.00 178.00 180.43 1wwu h GLN 53 N 0.74 0.52 0.14 0.86 4.20 -1.46 -1.71 115.11 118.40 1wwu h GLN 53 Ca 0.06 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.73 1wwu h GLN 53 Cb 0.97 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1wwu h GLN 53 CO 0.09 0.35 -0.07 1.25 -0.67 0.00 0.00 178.83 179.78 1wwu h LEU 54 N 0.54 -0.16 -1.73 1.46 5.85 -0.55 -3.19 115.31 117.53 1wwu h LEU 54 Ca 0.35 -0.39 0.23 0.00 0.84 0.00 0.00 57.88 58.91 1wwu h LEU 54 Cb 0.61 0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.63 1wwu h LEU 54 CO -0.12 0.38 0.62 -0.26 -0.34 0.00 0.00 178.44 178.71 1wwu h PHE 55 N -0.77 0.29 -0.19 1.25 0.04 -1.30 0.36 116.94 116.62 1wwu h PHE 55 Ca -0.02 0.01 0.05 0.00 2.80 0.00 0.00 57.97 60.81 1wwu h PHE 55 Cb 0.54 -0.09 -0.01 0.00 2.20 0.00 0.00 35.95 38.59 1wwu h PHE 55 CO 0.09 0.07 0.18 0.77 -0.60 0.00 0.00 178.31 178.82 1wwu h SER 56 N 0.21 0.00 -2.96 2.17 0.02 -1.31 -3.40 113.55 108.29 1wwu h SER 56 Ca 0.45 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.84 1wwu h SER 56 Cb 1.44 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.94 1wwu h SER 56 CO -0.10 0.00 0.99 -0.76 -1.14 0.00 0.00 176.83 175.82 1wwu s LEU 57 N -7.93 4.00 0.76 5.07 1.43 0.13 -5.01 118.68 117.13 1wwu s LEU 57 Ca -0.05 1.51 -0.07 0.00 -1.03 0.00 0.00 54.13 54.49 1wwu s LEU 57 Cb 0.16 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.95 1wwu s LEU 57 CO 0.59 -1.02 1.08 0.54 0.23 0.00 0.00 176.35 177.77 1wwu s ASN 58 N 2.91 4.37 0.20 2.29 2.20 -1.26 -4.71 114.94 120.94 1wwu s ASN 58 Ca 0.60 0.27 -0.13 0.00 -0.94 0.00 0.00 52.86 52.66 1wwu s ASN 58 Cb -0.21 -0.74 0.22 0.00 -2.00 0.00 0.00 41.25 38.52 1wwu s ASN 58 CO 0.22 -1.89 1.67 0.50 -2.94 0.00 0.00 177.10 174.66 1wwu h LYS 59 N -0.81 0.08 -0.21 3.55 3.64 -1.95 0.26 116.57 121.14 1wwu h LYS 59 Ca -0.43 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 1wwu h LYS 59 Cb 1.29 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.08 1wwu h LYS 59 CO 0.52 0.05 0.14 1.05 -2.27 0.00 0.00 179.45 178.94 1wwu h GLU 60 N 0.08 0.26 0.26 1.90 4.11 -1.98 -1.33 114.58 117.90 1wwu h GLU 60 Ca 0.28 -0.02 -0.01 0.00 0.07 0.00 0.00 59.36 59.68 1wwu h GLU 60 Cb 0.43 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1wwu h GLU 60 CO -0.49 0.17 -0.13 0.93 0.07 0.00 0.00 179.01 179.57 1wwu h GLU 61 N 0.27 -0.34 -0.92 1.06 5.08 -0.97 -2.60 114.58 116.17 1wwu h GLU 61 Ca 0.08 0.02 0.22 0.00 -1.00 0.00 0.00 59.36 58.68 1wwu h GLU 61 Cb -0.02 0.08 -0.12 0.00 0.50 0.00 0.00 28.75 29.19 1wwu h GLU 61 CO -0.02 -0.23 0.44 -0.07 -1.00 0.00 0.00 179.01 178.14 1wwu h LEU 62 N -0.95 0.42 -1.44 1.33 3.38 -0.74 0.83 115.31 118.13 1wwu h LEU 62 Ca -0.04 0.15 -0.05 0.00 0.09 0.00 0.00 57.88 58.03 1wwu h LEU 62 Cb 0.27 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 1wwu h LEU 62 CO 0.06 0.03 -0.23 0.11 0.09 0.00 0.00 178.44 178.50 1wwu h LYS 63 N 0.45 0.00 0.00 1.13 1.57 -1.33 -0.69 116.57 117.70 1wwu h LYS 63 Ca 0.57 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 59.23 1wwu h LYS 63 Cb 1.08 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.37 1wwu h LYS 63 CO -0.51 0.23 -0.60 -0.22 -0.57 0.00 0.00 179.45 177.79 1wwu h LYS 64 N 0.00 0.00 0.00 3.15 3.64 0.11 -0.85 116.57 122.62 1wwu h LYS 64 Ca -0.00 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.29 1wwu h LYS 64 Cb 0.58 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.39 1wwu h LYS 64 CO 0.03 0.60 -0.69 0.28 -2.27 0.00 0.00 179.45 177.40 1wwu h VAL 65 N 0.00 0.53 0.06 2.00 2.07 -0.92 -3.43 116.25 116.56 1wwu h VAL 65 Ca -0.01 -1.59 -0.00 0.00 0.82 0.00 0.00 66.70 65.92 1wwu h VAL 65 Cb 1.13 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 32.09 1wwu h VAL 65 CO 0.08 0.18 -0.03 0.00 0.02 0.00 0.00 177.57 177.82 1wwu n GLY 67 N 1.47 1.61 0.06 0.00 0.00 -0.32 -4.86 105.19 103.15 1wwu n GLY 67 Ca -0.01 -0.54 -0.04 0.00 0.00 0.00 0.00 46.02 45.43 1wwu n GLY 67 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1wwu n GLU 68 N 0.00 0.38 -0.35 1.61 2.13 -1.26 -4.38 120.64 118.77 1wwu n GLU 68 Ca 0.00 0.44 0.16 0.00 0.66 0.00 0.00 57.16 58.42 1wwu n GLU 68 Cb 0.00 -1.50 0.37 0.00 0.27 0.00 0.00 31.44 30.58 1wwu n GLU 68 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1wwu h GLU 69 N -0.82 0.62 -1.46 5.31 4.57 -1.97 -0.56 114.58 120.27 1wwu h GLU 69 Ca 0.00 -0.04 0.48 0.00 -1.18 0.00 0.00 59.36 58.62 1wwu h GLU 69 Cb 0.47 -0.14 -0.12 0.00 -0.16 0.00 0.00 28.75 28.80 1wwu h GLU 69 CO 0.00 0.41 0.98 0.41 -1.18 0.00 0.00 179.01 179.63 1wwu n GLY 70 N -1.32 -0.83 0.26 1.92 0.00 -1.26 0.13 105.19 104.08 1wwu n GLY 70 Ca 0.26 0.70 -0.02 0.00 0.00 0.00 0.00 46.02 46.96 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 0.98 -0.11 1.61 2.07 -1.33 -2.04 116.25 117.43 1wwu h VAL 71 Ca 0.85 -0.24 -0.11 0.00 0.82 0.00 0.00 66.70 68.01 1wwu h VAL 71 Cb 2.93 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 32.92 1wwu h VAL 71 CO -0.32 0.13 -0.38 -0.09 0.02 0.00 0.00 177.57 176.93 1wwu h ARG 72 N 0.70 0.44 -0.67 1.57 2.43 0.84 -3.17 114.38 116.53 1wwu h ARG 72 Ca 0.30 -0.34 0.14 0.00 -0.81 0.00 0.00 59.98 59.27 1wwu h ARG 72 Cb 0.17 0.06 -0.11 0.00 -0.42 0.00 0.00 29.97 29.67 1wwu h ARG 72 CO -0.17 0.96 0.02 0.28 -1.51 0.00 0.00 179.97 179.55 1wwu h VAL 73 N 0.02 0.45 -0.43 0.20 2.07 -1.13 -0.22 116.25 117.21 1wwu h VAL 73 Ca -0.02 -0.04 0.03 0.00 0.82 0.00 0.00 66.70 67.48 1wwu h VAL 73 Cb 1.01 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 1wwu h VAL 73 CO 0.08 0.02 0.24 0.22 0.02 0.00 0.00 177.57 178.15 1wwu h TYR 74 N 0.13 0.44 -0.73 1.57 3.20 -1.42 -0.31 116.97 119.84 1wwu h TYR 74 Ca 0.35 0.02 0.11 0.00 3.14 0.00 0.00 58.73 62.36 1wwu h TYR 74 Cb 0.59 -0.14 -0.05 0.00 1.54 0.00 0.00 36.73 38.68 1wwu h TYR 74 CO -0.37 0.24 0.48 1.03 -1.64 0.00 0.00 178.16 177.91 1wwu h SER 75 N 0.48 0.50 0.05 -2.11 0.87 -1.04 -0.61 113.55 111.69 1wwu h SER 75 Ca 0.18 0.02 -0.28 0.00 -1.23 0.00 0.00 61.79 60.47 1wwu h SER 75 Cb 0.05 -0.09 0.03 0.00 -0.44 0.00 0.00 62.40 61.94 1wwu h SER 75 CO -0.10 0.29 -1.13 1.56 -0.53 0.00 0.00 176.83 176.92 1wwu h GLN 76 N 0.55 0.68 0.82 2.24 1.08 -0.53 -3.15 115.11 116.80 1wwu h GLN 76 Ca 0.35 -0.80 -0.04 0.00 -1.45 0.00 0.00 58.65 56.71 1wwu h GLN 76 Cb 0.60 0.24 0.01 0.00 -0.05 0.00 0.00 27.48 28.28 1wwu h GLN 76 CO -0.12 1.36 -0.39 -0.07 -0.95 0.00 0.00 178.83 178.65 1wwu h LEU 77 N 0.35 -0.93 -0.57 1.46 3.38 -0.03 -3.02 115.31 115.94 1wwu h LEU 77 Ca -0.16 0.03 0.11 0.00 0.09 0.00 0.00 57.88 57.95 1wwu h LEU 77 Cb 1.79 0.24 -0.11 0.00 0.09 0.00 0.00 40.66 42.67 1wwu h LEU 77 CO 0.22 -0.64 -0.26 0.00 0.09 0.00 0.00 178.44 177.85 1wwu h THR 78 N -1.15 0.26 -0.90 0.22 1.03 -1.29 0.88 112.91 111.96 1wwu h THR 78 Ca -0.11 0.00 0.25 0.00 -0.01 0.00 0.00 66.41 66.54 1wwu h THR 78 Cb 0.85 0.26 -0.15 0.00 -1.07 0.00 0.00 68.15 68.04 1wwu h THR 78 CO 0.19 0.00 0.21 0.24 -0.01 0.00 0.00 175.52 176.14 1wwu h MET 79 N -0.11 0.15 0.32 0.00 2.86 -1.49 0.13 114.93 116.78 1wwu h MET 79 Ca 0.25 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.87 1wwu h MET 79 Cb 0.52 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.15 1wwu h MET 79 CO -0.65 0.10 -0.15 0.37 1.06 0.00 0.00 176.91 177.64 1wwu h GLN 80 N 0.16 -0.41 -0.63 1.72 5.75 -0.72 -1.89 115.11 119.08 1wwu h GLN 80 Ca 0.57 0.03 0.13 0.00 -0.15 0.00 0.00 58.65 59.23 1wwu h GLN 80 Cb 1.18 0.09 -0.12 0.00 1.07 0.00 0.00 27.48 29.71 1wwu h GLN 80 CO -0.71 -0.15 -0.09 0.87 -2.65 0.00 0.00 178.83 176.10 1wwu h LYS 81 N -0.64 0.04 -0.88 1.69 1.57 -0.42 0.13 116.57 118.06 1wwu h LYS 81 Ca -0.04 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1wwu h LYS 81 Cb 0.46 -0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.71 1wwu h LYS 81 CO 0.07 0.03 0.53 0.00 -0.57 0.00 0.00 179.45 179.51 1wwu h ALA 82 N 1.61 1.13 -0.51 3.86 0.00 -1.10 -1.48 119.26 122.77 1wwu h ALA 82 Ca 0.32 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1wwu h ALA 82 Cb 0.50 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1wwu h ALA 82 CO -0.61 0.59 0.27 0.35 0.00 0.00 0.00 179.25 179.85 1wwu h PHE 83 N 1.22 0.70 -0.09 0.00 3.57 0.00 -2.35 116.94 119.99 1wwu h PHE 83 Ca 0.32 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 1wwu h PHE 83 Cb -0.04 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 38.47 1wwu h PHE 83 CO 0.00 0.53 0.04 -0.07 -2.23 0.00 0.00 178.31 176.58 1wwu h LEU 84 N 0.67 0.13 -0.51 0.59 3.38 -0.64 -2.32 115.31 116.62 1wwu h LEU 84 Ca 0.18 -0.16 0.10 0.00 0.09 0.00 0.00 57.88 58.09 1wwu h LEU 84 Cb 0.07 -0.03 -0.09 0.00 0.09 0.00 0.00 40.66 40.70 1wwu h LEU 84 CO -0.03 0.26 -0.02 -0.33 0.09 0.00 0.00 178.44 178.41 1wwu h GLU 85 N -0.00 0.09 -0.85 1.13 5.08 -1.14 -0.24 114.58 118.64 1wwu h GLU 85 Ca 0.03 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1wwu h GLU 85 Cb 0.17 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 1wwu h GLU 85 CO -0.00 0.06 0.57 0.87 -1.00 0.00 0.00 179.01 179.50 1wwu h LYS 86 N 0.10 1.11 -6.47 2.33 1.57 -1.30 -3.41 116.57 110.50 1wwu h LYS 86 Ca 0.26 -0.07 -0.53 0.00 -1.87 0.00 0.00 60.65 58.44 1wwu h LYS 86 Cb 0.39 -0.25 0.03 0.00 0.08 0.00 0.00 32.23 32.48 1wwu h LYS 86 CO -0.44 0.74 1.12 -0.65 -0.57 0.00 0.00 179.45 179.65 1wwu s GLN 87 N -5.95 4.15 0.46 3.15 -0.21 -0.10 -4.98 119.66 116.17 1wwu s GLN 87 Ca -0.12 2.56 0.03 0.00 0.02 0.00 0.00 55.36 57.85 1wwu s GLN 87 Cb 0.18 -3.72 -0.02 0.00 1.00 0.00 0.00 33.01 30.45 1wwu s GLN 87 CO 0.80 -0.85 0.07 1.14 -2.12 0.00 0.00 175.29 174.32 1wwu s GLN 88 N 3.10 2.07 0.46 2.91 -2.07 -1.26 -4.96 119.66 119.90 1wwu s GLN 88 Ca 0.81 -2.29 -0.00 0.00 -1.82 0.00 0.00 55.36 52.06 1wwu s GLN 88 Cb -0.44 -1.06 -0.00 0.00 -1.09 0.00 0.00 33.01 30.42 1wwu s GLN 88 CO 0.37 -0.43 0.69 0.45 -1.32 0.00 0.00 175.29 175.05 1wwu s SER 89 N -3.74 5.85 0.00 12.60 0.15 -1.26 -5.07 113.70 122.22 1wwu s SER 89 Ca 0.15 0.35 0.00 0.00 0.70 0.00 0.00 55.95 57.15 1wwu s SER 89 Cb 0.02 -1.59 0.00 0.00 -1.71 0.00 0.00 66.02 62.74 1wwu s SER 89 CO 0.09 -0.71 0.22 0.61 1.20 0.00 0.00 173.24 174.64 1wwu n GLY 90 N -2.12 -0.23 3.64 9.45 0.00 -1.26 -5.02 105.19 109.65 1wwu n GLY 90 Ca 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 1wwu n GLY 90 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wwu s SER 91 N -1.79 -0.61 0.06 1.61 1.04 -1.26 -5.17 113.70 107.58 1wwu s SER 91 Ca 0.00 1.11 0.09 0.00 0.48 0.00 0.00 55.95 57.62 1wwu s SER 91 Cb 0.00 1.17 -0.03 0.00 0.10 0.00 0.00 66.02 67.26 1wwu s SER 91 CO 0.00 -0.18 -0.24 -1.83 0.98 0.00 0.00 173.24 171.97 1wwu s GLU 92 N 0.69 1.82 0.36 4.02 4.04 -1.26 -5.12 118.70 123.25 1wwu s GLU 92 Ca -0.02 -1.11 -0.24 0.00 0.04 0.00 0.00 54.97 53.63 1wwu s GLU 92 Cb -0.05 -2.03 -0.10 0.00 0.02 0.00 0.00 34.13 31.97 1wwu s GLU 92 CO -0.08 0.51 0.97 -0.51 -1.84 0.00 0.00 175.26 174.30 1wwu s LEU 93 N -1.44 4.21 -0.72 1.83 1.02 -1.26 -4.88 118.68 117.43 1wwu s LEU 93 Ca 0.13 1.84 -0.36 0.00 0.02 0.00 0.00 54.13 55.77 1wwu s LEU 93 Cb -0.10 -4.17 -0.19 0.00 0.02 0.00 0.00 46.19 41.75 1wwu s LEU 93 CO 0.04 -0.22 2.43 -1.54 0.02 0.00 0.00 176.35 177.08 1wwu n SER 94 N 0.16 0.77 0.00 2.29 3.41 -1.26 -4.77 113.62 114.22 1wwu n SER 94 Ca 0.04 0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.98 1wwu n SER 94 Cb 0.51 -0.99 0.00 0.00 -0.26 0.00 0.00 64.21 63.47 1wwu n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 95 N 6.83 2.83 3.73 5.00 0.00 -1.26 -5.14 105.19 117.18 1wwu n GLY 95 Ca 0.58 -0.32 -0.42 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.59 4.37 -0.16 1.61 0.04 -1.26 -4.96 135.00 133.04 1wwu s PRO 96 Ca 0.00 2.04 -0.19 0.00 0.04 0.00 0.00 61.00 62.89 1wwu s PRO 96 Cb 0.00 -3.22 -0.16 0.00 0.04 0.00 0.00 34.50 31.16 1wwu s PRO 96 CO 0.00 -0.31 0.29 0.77 0.04 0.00 0.00 177.00 177.78 1wwu h SER 97 N 5.96 0.00 -2.71 6.66 0.02 -2.01 -3.45 113.55 118.03 1wwu h SER 97 Ca -0.44 -0.50 -0.55 0.00 -0.84 0.00 0.00 61.79 59.47 1wwu h SER 97 Cb 1.21 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.75 1wwu h SER 97 CO 0.81 1.07 1.01 -0.94 -1.14 0.00 0.00 176.83 177.63 1wwu s SER 98 N -6.27 6.72 0.00 3.07 1.04 -1.26 -5.31 113.70 111.69 1wwu s SER 98 Ca -0.19 2.20 0.00 0.00 0.48 0.00 0.00 55.95 58.44 1wwu s SER 98 Cb 0.02 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.59 1wwu s SER 98 CO 0.47 -0.87 0.00 0.61 0.98 0.00 0.00 173.24 174.43