#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 -3.30 -0.08 1.61 2.88 -1.26 -4.86 113.62 108.61 1wwu n SER 2 Ca 0.00 -0.95 -0.15 0.00 -1.33 0.00 0.00 58.87 56.43 1wwu n SER 2 Cb 0.00 -3.09 -0.05 0.00 -0.75 0.00 0.00 64.21 60.32 1wwu n SER 2 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wwu n SER 3 N -2.74 1.61 0.00 -3.46 2.88 -1.26 -5.05 113.62 105.59 1wwu n SER 3 Ca 0.02 0.27 0.00 0.00 -1.33 0.00 0.00 58.87 57.83 1wwu n SER 3 Cb 0.53 -0.63 0.00 0.00 -0.75 0.00 0.00 64.21 63.35 1wwu n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wwu n GLY 4 N 1.80 1.41 3.16 0.46 0.00 -1.26 -4.85 105.19 105.91 1wwu n GLY 4 Ca -0.27 -0.45 -0.18 0.00 0.00 0.00 0.00 46.02 45.11 1wwu n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wwu n SER 5 N 4.11 -4.79 -3.98 1.61 7.64 -1.26 -5.01 113.62 111.94 1wwu n SER 5 Ca 0.00 -0.46 -0.29 0.00 1.01 0.00 0.00 58.87 59.13 1wwu n SER 5 Cb 0.00 -4.22 -0.17 0.00 -1.01 0.00 0.00 64.21 58.81 1wwu n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1wwu s SER 6 N -3.45 2.64 0.00 6.43 0.15 -1.26 -5.03 113.70 113.17 1wwu s SER 6 Ca 0.37 -0.49 0.00 0.00 0.70 0.00 0.00 55.95 56.53 1wwu s SER 6 Cb -0.16 -1.08 0.00 0.00 -1.71 0.00 0.00 66.02 63.07 1wwu s SER 6 CO 0.60 -0.09 0.00 0.61 1.20 0.00 0.00 173.24 175.55 1wwu n GLY 7 N 4.81 -1.80 3.58 9.45 0.00 -1.26 -5.14 105.19 114.83 1wwu n GLY 7 Ca -0.15 0.96 -0.39 0.00 0.00 0.00 0.00 46.02 46.44 1wwu n GLY 7 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1wwu s PHE 8 N 0.00 3.23 -0.21 1.61 -0.71 -1.26 -5.06 117.98 115.57 1wwu s PHE 8 Ca 0.00 0.10 0.00 0.00 -1.04 0.00 0.00 56.93 56.00 1wwu s PHE 8 Cb 0.00 -2.49 0.03 0.00 -1.21 0.00 0.00 43.02 39.35 1wwu s PHE 8 CO 0.00 -0.26 -0.14 0.50 -1.34 0.00 0.00 175.22 173.98 1wwu s ARG 9 N 1.87 2.85 -0.20 1.99 6.06 -1.26 -5.09 118.95 125.17 1wwu s ARG 9 Ca 0.09 -0.94 -0.28 0.00 -2.50 0.00 0.00 55.73 52.11 1wwu s ARG 9 Cb -0.16 -2.75 0.10 0.00 0.06 0.00 0.00 34.95 32.20 1wwu s ARG 9 CO 0.11 -0.32 0.89 0.54 -2.50 0.00 0.00 175.30 174.02 1wwu s VAL 10 N 1.28 0.00 -0.17 7.11 0.11 -1.26 -5.08 120.40 122.39 1wwu s VAL 10 Ca 0.01 0.00 -0.13 0.00 -2.93 0.00 0.00 61.98 58.93 1wwu s VAL 10 Cb -0.15 -1.00 -0.08 0.00 -1.53 0.00 0.00 36.38 33.62 1wwu s VAL 10 CO -0.09 0.00 -0.08 -0.62 -3.33 0.00 0.00 175.10 170.98 1wwu n GLU 11 N 1.60 0.49 -3.30 1.54 1.02 -1.26 -4.91 120.64 115.83 1wwu n GLU 11 Ca -0.14 0.52 -0.38 0.00 -0.02 0.00 0.00 57.16 57.14 1wwu n GLU 11 Cb 0.56 -1.69 -0.06 0.00 -0.02 0.00 0.00 31.44 30.24 1wwu n GLU 11 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1wwu s ARG 12 N -2.32 4.27 -0.23 3.49 3.52 -1.26 -4.97 118.95 121.45 1wwu s ARG 12 Ca -0.20 0.56 -0.06 0.00 -0.13 0.00 0.00 55.73 55.90 1wwu s ARG 12 Cb 0.04 -3.37 -0.12 0.00 -1.56 0.00 0.00 34.95 29.94 1wwu s ARG 12 CO 0.35 0.32 -0.25 0.43 -0.81 0.00 0.00 175.30 175.33 1wwu n SER 13 N 3.02 1.95 -4.22 -2.12 7.64 -1.26 -4.82 113.62 113.80 1wwu n SER 13 Ca -0.08 0.10 -0.42 0.00 1.01 0.00 0.00 58.87 59.48 1wwu n SER 13 Cb 0.51 -0.53 -0.05 0.00 -1.01 0.00 0.00 64.21 63.13 1wwu n SER 13 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 1wwu s GLN 14 N -2.43 3.16 0.39 1.43 2.00 -1.26 -4.89 119.66 118.06 1wwu s GLN 14 Ca -0.31 -2.52 0.28 0.00 -2.00 0.00 0.00 55.36 50.81 1wwu s GLN 14 Cb 0.10 -4.12 1.18 0.00 0.80 0.00 0.00 33.01 30.97 1wwu s GLN 14 CO 0.45 -1.24 1.84 -1.00 -0.50 0.00 0.00 175.29 174.84 1wwu h PRO 15 N 7.40 0.00 -6.18 1.67 0.13 -2.03 -3.41 132.00 129.58 1wwu h PRO 15 Ca 0.06 0.00 -0.52 0.00 -0.87 0.00 0.00 66.00 64.67 1wwu h PRO 15 Cb 1.00 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.06 1wwu h PRO 15 CO 0.74 0.00 1.18 0.00 -0.23 0.00 0.00 178.00 179.68 1wwu s ALA 16 N -3.48 2.51 -0.06 -0.56 0.00 -1.26 -4.86 121.76 114.05 1wwu s ALA 16 Ca 0.03 -1.25 -0.13 0.00 0.00 0.00 0.00 51.96 50.60 1wwu s ALA 16 Cb 0.09 -4.32 -0.09 0.00 0.00 0.00 0.00 23.12 18.81 1wwu s ALA 16 CO 0.45 -3.60 0.54 1.03 0.00 0.00 0.00 175.76 174.19 1wwu h SER 17 N 11.58 -0.28 -3.26 0.00 0.87 -1.99 -3.44 113.55 117.03 1wwu h SER 17 Ca -0.20 -0.10 -0.66 0.00 -1.23 0.00 0.00 61.79 59.59 1wwu h SER 17 Cb 1.08 0.07 -0.31 0.00 -0.44 0.00 0.00 62.40 62.80 1wwu h SER 17 CO 1.27 0.21 -0.78 -1.58 -0.53 0.00 0.00 176.83 175.42 1wwu s GLN 18 N -2.89 3.22 0.06 2.24 2.00 -1.26 -5.09 119.66 117.94 1wwu s GLN 18 Ca -0.07 -0.71 -0.31 0.00 -2.00 0.00 0.00 55.36 52.27 1wwu s GLN 18 Cb 0.00 -2.80 -0.07 0.00 0.80 0.00 0.00 33.01 30.95 1wwu s GLN 18 CO 0.25 -0.16 1.40 -1.25 -0.50 0.00 0.00 175.29 175.03 1wwu s PRO 19 N 1.30 4.30 -0.10 1.67 0.04 -1.26 -4.91 135.00 136.05 1wwu s PRO 19 Ca 0.04 2.03 0.02 0.00 0.04 0.00 0.00 61.00 63.12 1wwu s PRO 19 Cb -0.14 -3.41 0.02 0.00 0.04 0.00 0.00 34.50 31.01 1wwu s PRO 19 CO -0.06 -0.50 -0.13 -1.17 0.04 0.00 0.00 177.00 175.18 1wwu s LEU 20 N 1.73 1.61 0.00 -3.56 1.98 -1.26 -4.92 118.68 114.26 1wwu s LEU 20 Ca 0.65 -0.37 0.02 0.00 -2.89 0.00 0.00 54.13 51.54 1wwu s LEU 20 Cb -0.34 -0.97 -0.01 0.00 0.66 0.00 0.00 46.19 45.53 1wwu s LEU 20 CO 0.29 -0.00 0.30 0.35 -1.89 0.00 0.00 176.35 175.39 1wwu n THR 21 N 4.21 0.00 0.13 3.68 -2.24 -1.26 -4.98 114.28 113.81 1wwu n THR 21 Ca -0.19 -1.55 -0.02 0.00 -2.27 0.00 0.00 64.05 60.02 1wwu n THR 21 Cb 0.51 0.86 0.12 0.00 -2.10 0.00 0.00 70.33 69.73 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 1.78 0.00 0.00 4.78 -1.99 -2.00 -2.85 116.97 116.69 1wwu h TYR 22 Ca -0.19 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.54 1wwu h TYR 22 Cb 0.89 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.62 1wwu h TYR 22 CO 0.00 0.67 0.00 -1.91 -0.00 0.00 0.00 178.16 176.92 1wwu n GLU 23 N -3.68 0.02 -2.75 4.88 4.07 -1.26 -4.11 120.64 117.80 1wwu n GLU 23 Ca -0.01 0.15 -0.42 0.00 -0.06 0.00 0.00 57.16 56.81 1wwu n GLU 23 Cb 0.67 -1.50 -0.03 0.00 -0.06 0.00 0.00 31.44 30.52 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 -2.97 7.03 0.28 4.31 0.01 -1.08 -4.95 113.70 116.34 1wwu s SER 24 Ca 0.11 1.29 0.00 0.00 1.31 0.00 0.00 55.95 58.65 1wwu s SER 24 Cb 0.13 -2.50 0.00 0.00 0.21 0.00 0.00 66.02 63.86 1wwu s SER 24 CO 0.37 -0.57 0.00 0.61 0.41 0.00 0.00 173.24 174.06 1wwu n GLY 25 N 3.42 -1.71 0.20 3.44 0.00 -1.26 0.59 105.19 109.86 1wwu n GLY 25 Ca 0.09 -1.50 -0.04 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 0.30 -0.93 1.61 0.13 -1.85 -1.90 132.00 129.36 1wwu h PRO 26 Ca 0.00 -0.16 0.04 0.00 -0.87 0.00 0.00 66.00 65.01 1wwu h PRO 26 Cb 0.00 0.01 -0.05 0.00 0.13 0.00 0.00 31.00 31.08 1wwu h PRO 26 CO 0.00 0.70 0.61 -0.44 -0.23 0.00 0.00 178.00 178.64 1wwu h ASP 27 N 0.25 1.00 0.20 1.44 3.32 -1.87 -2.15 116.42 118.60 1wwu h ASP 27 Ca 0.02 -0.01 -0.31 0.00 0.02 0.00 0.00 57.03 56.75 1wwu h ASP 27 Cb 0.91 -0.23 0.02 0.00 0.22 0.00 0.00 39.33 40.25 1wwu h ASP 27 CO 0.07 0.68 -1.43 -0.33 -1.72 0.00 0.00 179.24 176.52 1wwu h GLU 28 N 1.16 0.42 -0.88 3.56 4.39 -1.88 -3.28 114.58 118.07 1wwu h GLU 28 Ca 0.37 -0.72 0.22 0.00 0.34 0.00 0.00 59.36 59.57 1wwu h GLU 28 Cb 0.04 0.27 -0.06 0.00 -0.10 0.00 0.00 28.75 28.90 1wwu h GLU 28 CO -0.12 1.34 0.60 0.28 -1.16 0.00 0.00 179.01 179.95 1wwu h VAL 29 N -0.02 0.64 0.00 3.13 2.07 -1.08 0.52 116.25 121.51 1wwu h VAL 29 Ca -0.27 -0.09 -0.10 0.00 0.82 0.00 0.00 66.70 67.06 1wwu h VAL 29 Cb 2.00 0.35 -0.01 0.00 -1.52 0.00 0.00 31.29 32.11 1wwu h VAL 29 CO 0.20 0.05 -0.48 -0.09 0.02 0.00 0.00 177.57 177.26 1wwu h ARG 30 N 0.27 0.00 0.09 1.57 1.12 -1.49 -3.19 114.38 112.76 1wwu h ARG 30 Ca 0.45 0.00 -0.15 0.00 -1.11 0.00 0.00 59.98 59.16 1wwu h ARG 30 Cb 1.32 0.00 0.02 0.00 -0.01 0.00 0.00 29.97 31.29 1wwu h ARG 30 CO -0.12 0.48 -0.65 0.00 -3.11 0.00 0.00 179.97 176.57 1wwu h ALA 31 N 1.52 -0.05 -0.34 2.80 0.00 -0.11 -3.19 119.26 119.88 1wwu h ALA 31 Ca -0.00 -0.64 0.07 0.00 0.00 0.00 0.00 54.91 54.33 1wwu h ALA 31 Cb 1.21 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 19.00 1wwu h ALA 31 CO 0.06 0.31 -0.09 2.35 0.00 0.00 0.00 179.25 181.89 1wwu h TRP 32 N -0.41 -0.18 0.46 0.00 7.01 -1.10 -1.52 115.95 120.22 1wwu h TRP 32 Ca -0.11 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 60.91 1wwu h TRP 32 Cb 1.48 0.13 -0.03 0.00 -2.10 0.00 0.00 29.16 28.65 1wwu h TRP 32 CO 0.20 -0.15 -0.50 -0.07 -2.79 0.00 0.00 178.44 175.13 1wwu h LEU 33 N -0.00 -1.39 -0.86 0.65 3.38 -1.68 -2.33 115.31 113.09 1wwu h LEU 33 Ca 0.17 0.12 0.22 0.00 0.09 0.00 0.00 57.88 58.47 1wwu h LEU 33 Cb 0.25 0.46 -0.14 0.00 0.09 0.00 0.00 40.66 41.33 1wwu h LEU 33 CO -0.35 -0.65 0.25 -0.33 0.09 0.00 0.00 178.44 177.44 1wwu h GLU 34 N -0.98 0.23 -0.91 1.13 5.08 -1.48 0.33 114.58 117.98 1wwu h GLU 34 Ca -0.05 -0.01 0.18 0.00 -1.00 0.00 0.00 59.36 58.48 1wwu h GLU 34 Cb 0.86 -0.05 -0.11 0.00 0.50 0.00 0.00 28.75 29.95 1wwu h GLU 34 CO -0.08 0.15 0.49 0.00 -1.00 0.00 0.00 179.01 178.56 1wwu h ALA 35 N 1.75 1.46 0.00 3.43 0.00 -0.72 0.43 119.26 125.61 1wwu h ALA 35 Ca 0.54 0.11 -0.02 0.00 0.00 0.00 0.00 54.91 55.53 1wwu h ALA 35 Cb 1.06 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 1wwu h ALA 35 CO -0.62 -0.15 -0.10 0.87 0.00 0.00 0.00 179.25 179.24 1wwu h LYS 36 N 0.60 0.00 -3.85 0.00 1.79 -0.19 -3.48 116.57 111.45 1wwu h LYS 36 Ca 0.53 0.00 -0.22 0.00 -2.18 0.00 0.00 60.65 58.78 1wwu h LYS 36 Cb 0.87 0.00 0.08 0.00 -1.58 0.00 0.00 32.23 31.60 1wwu h LYS 36 CO -0.42 0.10 -0.40 0.00 -1.08 0.00 0.00 179.45 177.65 1wwu n ALA 37 N -2.13 -0.83 0.04 3.86 0.00 0.15 -4.98 120.51 116.63 1wwu n ALA 37 Ca 0.02 0.19 -0.02 0.00 0.00 0.00 0.00 53.44 53.64 1wwu n ALA 37 Cb 0.49 -3.10 -0.01 0.00 0.00 0.00 0.00 19.45 16.83 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 -1.49 -0.10 -1.54 0.00 0.04 -1.80 -3.49 116.94 108.56 1wwu h PHE 38 Ca -0.33 -0.00 0.09 0.00 2.80 0.00 0.00 57.97 60.53 1wwu h PHE 38 Cb 1.21 0.03 -0.23 0.00 2.20 0.00 0.00 35.95 39.16 1wwu h PHE 38 CO 0.28 -0.06 0.57 -1.12 -0.60 0.00 0.00 178.31 177.38 1wwu s SER 39 N -2.35 -0.35 0.05 2.17 0.01 -1.26 -5.02 113.70 106.95 1wwu s SER 39 Ca -0.02 0.37 0.16 0.00 1.31 0.00 0.00 55.95 57.78 1wwu s SER 39 Cb 0.00 0.29 0.68 0.00 0.21 0.00 0.00 66.02 67.20 1wwu s SER 39 CO 0.05 -0.33 1.50 -0.81 0.41 0.00 0.00 173.24 174.07 1wwu n PRO 40 N 0.70 0.04 -0.12 12.44 -0.04 -1.26 -2.24 135.00 144.51 1wwu n PRO 40 Ca -0.10 0.29 -0.26 0.00 -0.04 0.00 0.00 63.50 63.40 1wwu n PRO 40 Cb 0.58 -1.57 -0.11 0.00 -0.04 0.00 0.00 33.50 32.36 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 -1.65 0.60 0.18 0.54 0.63 -1.26 -3.81 116.66 111.90 1wwu n ARG 41 Ca 0.03 0.31 0.05 0.00 -0.92 0.00 0.00 57.85 57.32 1wwu n ARG 41 Cb 0.18 -1.56 0.50 0.00 0.45 0.00 0.00 32.46 32.03 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 -0.78 1.11 -0.15 5.15 -0.00 -1.91 0.02 117.51 120.94 1wwu h ILE 42 Ca -0.60 -0.46 -0.12 0.00 -0.00 0.00 0.00 64.86 63.69 1wwu h ILE 42 Cb 1.62 1.13 0.00 0.00 -0.00 0.00 0.00 36.82 39.57 1wwu h ILE 42 CO -0.30 0.14 -0.36 0.58 -0.00 0.00 0.00 178.15 178.21 1wwu h VAL 43 N 0.12 1.35 0.00 0.16 2.07 -1.65 0.40 116.25 118.70 1wwu h VAL 43 Ca 0.03 -1.62 -0.07 0.00 0.82 0.00 0.00 66.70 65.86 1wwu h VAL 43 Cb 0.21 1.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.97 1wwu h VAL 43 CO 0.01 0.49 -0.32 -0.33 0.02 0.00 0.00 177.57 177.44 1wwu h GLU 44 N 0.14 0.00 0.03 1.57 3.07 -1.57 1.88 114.58 119.70 1wwu h GLU 44 Ca -0.00 0.00 -0.30 0.00 -0.50 0.00 0.00 59.36 58.56 1wwu h GLU 44 Cb 0.96 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 28.83 1wwu h GLU 44 CO 0.08 0.32 -1.70 -0.91 -1.40 0.00 0.00 179.01 175.40 1wwu h ASN 45 N 0.00 0.10 -0.01 1.42 2.35 -0.95 -3.36 115.58 115.13 1wwu h ASN 45 Ca -0.00 -0.21 0.00 0.00 -0.55 0.00 0.00 56.30 55.54 1wwu h ASN 45 Cb 0.88 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 39.21 1wwu h ASN 45 CO 0.04 1.19 -0.63 0.18 -1.65 0.00 0.00 177.43 176.56 1wwu n LEU 46 N -3.17 1.39 -0.95 1.61 4.77 0.14 -4.34 117.00 116.45 1wwu n LEU 46 Ca -0.18 -0.64 0.00 0.00 -0.03 0.00 0.00 56.01 55.16 1wwu n LEU 46 Cb 1.04 0.00 0.09 0.00 -2.33 0.00 0.00 43.42 42.22 1wwu n LEU 46 CO 0.45 0.29 0.47 0.61 -1.33 0.00 0.00 177.39 177.88 1wwu n GLY 47 N 1.36 2.03 0.00 -0.72 0.00 0.64 -3.38 105.19 105.12 1wwu n GLY 47 Ca 0.06 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 0.14 0.00 -2.87 -0.61 -5.35 -1.26 -4.47 119.36 104.94 1wwu n ILE 48 Ca 0.09 0.00 -0.31 0.00 -0.27 0.00 0.00 62.75 62.25 1wwu n ILE 48 Cb 0.55 0.34 -0.04 0.00 -1.74 0.00 0.00 39.64 38.75 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 -3.03 3.88 1.06 7.28 1.43 -1.22 -4.74 118.68 123.33 1wwu s LEU 49 Ca 0.00 1.28 -0.17 0.00 -1.03 0.00 0.00 54.13 54.20 1wwu s LEU 49 Cb 0.00 -4.14 0.23 0.00 0.03 0.00 0.00 46.19 42.31 1wwu s LEU 49 CO 0.00 -0.37 1.23 0.42 0.23 0.00 0.00 176.35 177.86 1wwu s THR 50 N -2.28 1.84 0.12 5.49 -4.23 -1.26 -3.85 115.64 111.47 1wwu s THR 50 Ca 0.54 0.00 -0.33 0.00 -1.18 0.00 0.00 61.69 60.72 1wwu s THR 50 Cb -0.10 -2.79 -0.11 0.00 1.34 0.00 0.00 72.50 70.84 1wwu s THR 50 CO 0.26 0.00 1.55 1.23 -0.54 0.00 0.00 174.62 177.12 1wwu h GLY 51 N -2.02 -1.02 0.72 3.99 0.00 0.02 -1.05 103.07 103.71 1wwu h GLY 51 Ca -0.45 0.68 -0.05 0.00 0.00 0.00 0.00 47.33 47.51 1wwu h GLY 51 CO 0.37 -0.17 -0.13 -0.56 0.00 0.00 0.00 176.54 176.05 1wwu h PRO 52 N -0.51 0.31 -1.00 4.80 0.13 -1.81 -2.94 132.00 130.98 1wwu h PRO 52 Ca 0.05 -0.16 0.28 0.00 -0.87 0.00 0.00 66.00 65.30 1wwu h PRO 52 Cb 0.65 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 31.65 1wwu h PRO 52 CO -0.49 0.71 0.57 1.96 -0.23 0.00 0.00 178.00 180.52 1wwu h GLN 53 N -0.07 0.43 0.29 0.86 4.20 -1.87 0.21 115.11 119.15 1wwu h GLN 53 Ca 0.02 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.69 1wwu h GLN 53 Cb 0.65 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.33 1wwu h GLN 53 CO 0.03 0.28 -0.14 1.25 -0.67 0.00 0.00 178.83 179.59 1wwu h LEU 54 N 0.44 -0.33 -1.67 1.46 5.85 -1.17 -3.20 115.31 116.69 1wwu h LEU 54 Ca 0.69 -0.19 0.21 0.00 0.84 0.00 0.00 57.88 59.43 1wwu h LEU 54 Cb 1.46 0.09 -0.06 0.00 0.37 0.00 0.00 40.66 42.52 1wwu h LEU 54 CO -0.55 0.14 0.59 -0.26 -0.34 0.00 0.00 178.44 178.02 1wwu h PHE 55 N -0.93 0.36 -0.16 1.25 0.04 -1.07 0.31 116.94 116.73 1wwu h PHE 55 Ca -0.04 0.01 0.05 0.00 2.80 0.00 0.00 57.97 60.79 1wwu h PHE 55 Cb 0.50 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 38.54 1wwu h PHE 55 CO 0.04 0.09 0.25 1.03 -0.60 0.00 0.00 178.31 179.13 1wwu h SER 56 N 0.27 0.00 -3.03 2.17 0.87 -0.63 -3.39 113.55 109.81 1wwu h SER 56 Ca 0.44 0.00 -0.57 0.00 -1.23 0.00 0.00 61.79 60.43 1wwu h SER 56 Cb 1.30 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 63.20 1wwu h SER 56 CO -0.12 0.00 0.87 -0.76 -0.53 0.00 0.00 176.83 176.29 1wwu s LEU 57 N -6.98 4.10 0.00 2.23 1.43 0.11 -5.03 118.68 114.54 1wwu s LEU 57 Ca -0.04 1.47 -0.07 0.00 -1.03 0.00 0.00 54.13 54.45 1wwu s LEU 57 Cb 0.14 -3.54 0.14 0.00 0.03 0.00 0.00 46.19 42.95 1wwu s LEU 57 CO 0.47 -0.77 0.85 -0.46 0.23 0.00 0.00 176.35 176.67 1wwu n ASN 58 N 6.64 0.45 -0.05 2.29 0.23 -1.26 -4.67 115.26 118.90 1wwu n ASN 58 Ca 0.13 -1.55 -0.05 0.00 -0.53 0.00 0.00 54.58 52.59 1wwu n ASN 58 Cb 0.46 -0.62 -0.04 0.00 -2.08 0.00 0.00 39.78 37.50 1wwu n ASN 58 CO 0.00 0.00 0.00 0.50 -0.93 0.00 0.00 177.26 176.83 1wwu h LYS 59 N 0.00 -0.14 -0.64 -3.83 1.63 -1.95 0.20 116.57 111.85 1wwu h LYS 59 Ca -0.28 0.01 0.13 0.00 -0.85 0.00 0.00 60.65 59.66 1wwu h LYS 59 Cb 0.86 0.03 -0.09 0.00 -0.60 0.00 0.00 32.23 32.43 1wwu h LYS 59 CO 0.23 -0.09 0.13 1.05 -3.45 0.00 0.00 179.45 177.32 1wwu h GLU 60 N -0.15 0.25 -0.26 1.90 4.11 -1.97 -0.81 114.58 117.66 1wwu h GLU 60 Ca 0.02 -0.01 0.06 0.00 0.07 0.00 0.00 59.36 59.50 1wwu h GLU 60 Cb 0.21 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.34 1wwu h GLU 60 CO -0.21 0.16 -0.18 0.93 0.07 0.00 0.00 179.01 179.79 1wwu h GLU 61 N 0.26 -0.15 -0.31 1.06 4.39 -1.63 0.26 114.58 118.46 1wwu h GLU 61 Ca 0.34 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 60.04 1wwu h GLU 61 Cb 0.53 0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 29.20 1wwu h GLU 61 CO -0.44 -0.10 0.13 -0.07 -1.16 0.00 0.00 179.01 177.37 1wwu h LEU 62 N -0.16 0.38 -0.48 1.33 3.38 0.36 -2.13 115.31 118.00 1wwu h LEU 62 Ca 0.14 -0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.91 1wwu h LEU 62 Cb 0.38 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 1wwu h LEU 62 CO -0.36 0.35 -0.58 0.11 0.09 0.00 0.00 178.44 178.05 1wwu h LYS 63 N 0.43 0.56 -1.03 1.13 1.57 0.27 0.40 116.57 119.90 1wwu h LYS 63 Ca 0.11 -0.37 0.27 0.00 -1.87 0.00 0.00 60.65 58.79 1wwu h LYS 63 Cb 0.08 0.05 -0.12 0.00 0.08 0.00 0.00 32.23 32.32 1wwu h LYS 63 CO -0.01 0.98 0.62 0.87 -0.57 0.00 0.00 179.45 181.34 1wwu h LYS 64 N 0.42 0.45 0.00 3.15 1.57 0.15 1.12 116.57 123.44 1wwu h LYS 64 Ca 0.00 -0.03 -0.17 0.00 -1.87 0.00 0.00 60.65 58.58 1wwu h LYS 64 Cb 1.14 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 33.32 1wwu h LYS 64 CO 0.11 0.30 -1.44 0.28 -0.57 0.00 0.00 179.45 178.13 1wwu n VAL 65 N -4.86 1.29 -0.23 0.50 0.31 -1.18 -4.66 118.33 109.50 1wwu n VAL 65 Ca 0.28 -0.04 -0.08 0.00 -0.01 0.00 0.00 64.34 64.50 1wwu n VAL 65 Cb 0.85 -1.98 0.03 0.00 -0.91 0.00 0.00 33.84 31.84 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 -0.61 0.16 0.32 0.00 0.00 0.39 -3.77 105.19 101.68 1wwu n GLY 67 Ca 0.04 -0.98 0.20 0.00 0.00 0.00 0.00 46.02 45.28 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 0.13 -0.39 1.61 5.08 -1.94 1.05 114.58 120.11 1wwu h GLU 68 Ca 0.00 -0.01 -0.09 0.00 -1.00 0.00 0.00 59.36 58.26 1wwu h GLU 68 Cb 0.00 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 1wwu h GLU 68 CO 0.00 0.08 -0.13 1.49 -1.00 0.00 0.00 179.01 179.46 1wwu h GLU 69 N 0.13 0.70 -0.95 2.33 4.22 -1.95 -3.02 114.58 116.04 1wwu h GLU 69 Ca 0.67 -0.23 0.26 0.00 0.08 0.00 0.00 59.36 60.14 1wwu h GLU 69 Cb 1.51 -0.06 -0.14 0.00 0.50 0.00 0.00 28.75 30.56 1wwu h GLU 69 CO -0.74 0.80 0.47 0.78 -2.18 0.00 0.00 179.01 178.14 1wwu h GLY 70 N 0.97 1.77 -0.20 1.92 0.00 0.10 0.51 103.07 108.14 1wwu h GLY 70 Ca 0.11 -0.20 0.16 0.00 0.00 0.00 0.00 47.33 47.40 1wwu h GLY 70 CO 0.04 -0.36 0.04 -2.08 0.00 0.00 0.00 176.54 174.18 1wwu h VAL 71 N 0.38 0.42 -0.20 4.60 2.07 -1.48 -0.27 116.25 121.78 1wwu h VAL 71 Ca 0.64 -0.05 -0.03 0.00 0.82 0.00 0.00 66.70 68.08 1wwu h VAL 71 Cb 1.32 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 31.35 1wwu h VAL 71 CO -0.57 0.03 0.03 -0.09 0.02 0.00 0.00 177.57 176.98 1wwu h ARG 72 N 0.14 0.34 -0.54 1.57 2.43 -1.08 -2.82 114.38 114.41 1wwu h ARG 72 Ca 0.39 -0.09 0.10 0.00 -0.81 0.00 0.00 59.98 59.57 1wwu h ARG 72 Cb 0.66 -0.04 -0.08 0.00 -0.42 0.00 0.00 29.97 30.09 1wwu h ARG 72 CO -0.59 0.50 0.06 0.28 -1.51 0.00 0.00 179.97 178.71 1wwu h VAL 73 N 0.12 0.62 -0.85 0.20 2.07 -0.86 -0.27 116.25 117.28 1wwu h VAL 73 Ca 0.06 -0.06 0.03 0.00 0.82 0.00 0.00 66.70 67.55 1wwu h VAL 73 Cb 0.33 0.43 -0.05 0.00 -1.52 0.00 0.00 31.29 30.48 1wwu h VAL 73 CO 0.01 0.03 0.56 0.22 0.02 0.00 0.00 177.57 178.41 1wwu h TYR 74 N 0.18 1.03 -0.54 1.57 5.03 -1.04 0.18 116.97 123.38 1wwu h TYR 74 Ca 0.28 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.62 1wwu h TYR 74 Cb 0.42 -0.34 -0.03 0.00 1.55 0.00 0.00 36.73 38.33 1wwu h TYR 74 CO -0.28 0.60 0.35 1.03 -1.32 0.00 0.00 178.16 178.54 1wwu h SER 75 N 1.06 0.63 0.14 -2.11 0.87 -0.80 0.73 113.55 114.08 1wwu h SER 75 Ca 0.34 -0.02 -0.25 0.00 -1.23 0.00 0.00 61.79 60.62 1wwu h SER 75 Cb 0.02 -0.16 0.01 0.00 -0.44 0.00 0.00 62.40 61.84 1wwu h SER 75 CO -0.10 0.46 -1.23 1.56 -0.53 0.00 0.00 176.83 177.00 1wwu h GLN 76 N 0.74 0.30 -0.68 2.24 1.08 -0.81 -3.31 115.11 114.67 1wwu h GLN 76 Ca 0.20 -0.52 0.00 0.00 -1.45 0.00 0.00 58.65 56.89 1wwu h GLN 76 Cb -0.07 0.19 -0.03 0.00 -0.05 0.00 0.00 27.48 27.52 1wwu h GLN 76 CO -0.04 1.25 0.44 -0.07 -0.95 0.00 0.00 178.83 179.45 1wwu h LEU 77 N -0.26 0.80 -1.69 1.46 3.38 -0.47 -1.45 115.31 117.07 1wwu h LEU 77 Ca -0.24 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.67 1wwu h LEU 77 Cb 1.78 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.32 1wwu h LEU 77 CO 0.12 0.59 -0.06 0.00 0.09 0.00 0.00 178.44 179.18 1wwu h THR 78 N 0.93 1.10 -0.13 0.22 1.03 -0.97 -1.18 112.91 113.91 1wwu h THR 78 Ca 0.25 -0.42 -0.16 0.00 -0.01 0.00 0.00 66.41 66.08 1wwu h THR 78 Cb -0.08 1.11 0.01 0.00 -1.07 0.00 0.00 68.15 68.11 1wwu h THR 78 CO -0.05 0.13 -0.54 0.24 -0.01 0.00 0.00 175.52 175.29 1wwu h MET 79 N 0.12 0.59 -0.54 0.00 2.86 -1.36 -3.03 114.93 113.57 1wwu h MET 79 Ca 0.03 -0.46 -0.07 0.00 -2.06 0.00 0.00 59.70 57.13 1wwu h MET 79 Cb 0.19 0.09 -0.02 0.00 0.06 0.00 0.00 31.60 31.92 1wwu h MET 79 CO 0.01 1.09 0.05 0.37 1.06 0.00 0.00 176.91 179.48 1wwu h GLN 80 N 0.22 0.92 -0.59 1.72 5.75 -1.13 -2.15 115.11 119.85 1wwu h GLN 80 Ca -0.03 -0.27 0.06 0.00 -0.15 0.00 0.00 58.65 58.27 1wwu h GLN 80 Cb 1.17 -0.10 -0.06 0.00 1.07 0.00 0.00 27.48 29.57 1wwu h GLN 80 CO 0.11 0.91 0.28 0.87 -2.65 0.00 0.00 178.83 178.36 1wwu h LYS 81 N 0.80 0.51 -0.48 1.69 1.57 -1.27 0.36 116.57 119.75 1wwu h LYS 81 Ca 0.16 -0.03 -0.10 0.00 -1.87 0.00 0.00 60.65 58.81 1wwu h LYS 81 Cb 0.46 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1wwu h LYS 81 CO 0.02 0.34 -0.10 0.00 -0.57 0.00 0.00 179.45 179.14 1wwu h ALA 82 N 1.34 0.91 -0.05 3.86 0.00 -1.40 -2.79 119.26 121.14 1wwu h ALA 82 Ca 0.27 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1wwu h ALA 82 Cb 0.23 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 1wwu h ALA 82 CO -0.21 0.63 0.02 0.35 0.00 0.00 0.00 179.25 180.04 1wwu h PHE 83 N 0.79 0.08 -0.54 0.00 3.57 -0.67 -3.07 116.94 117.11 1wwu h PHE 83 Ca 0.13 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.71 1wwu h PHE 83 Cb 0.62 -0.02 -0.07 0.00 2.79 0.00 0.00 35.95 39.26 1wwu h PHE 83 CO 0.04 0.25 0.14 -0.07 -2.23 0.00 0.00 178.31 176.44 1wwu h LEU 84 N -0.11 0.07 -0.94 0.59 3.38 -0.91 -1.02 115.31 116.36 1wwu h LEU 84 Ca 0.02 0.09 0.28 0.00 0.09 0.00 0.00 57.88 58.35 1wwu h LEU 84 Cb 0.21 0.11 -0.15 0.00 0.09 0.00 0.00 40.66 40.92 1wwu h LEU 84 CO -0.00 0.06 0.37 -0.33 0.09 0.00 0.00 178.44 178.63 1wwu h GLU 85 N 0.29 0.23 -1.07 1.13 5.08 -1.39 0.17 114.58 119.01 1wwu h GLU 85 Ca 0.27 -0.01 -0.61 0.00 -1.00 0.00 0.00 59.36 58.01 1wwu h GLU 85 Cb 0.36 -0.05 -0.38 0.00 0.50 0.00 0.00 28.75 29.18 1wwu h GLU 85 CO -0.33 0.15 -0.26 0.36 -1.00 0.00 0.00 179.01 177.94 1wwu n LYS 86 N -5.17 3.30 -1.44 2.33 2.85 -0.47 -5.05 118.16 114.50 1wwu n LYS 86 Ca 0.26 -3.99 -0.29 0.00 -1.05 0.00 0.00 58.31 53.25 1wwu n LYS 86 Cb 0.83 -2.28 0.16 0.00 -0.65 0.00 0.00 35.03 33.10 1wwu n LYS 86 CO 0.00 0.00 0.00 1.14 -0.05 0.00 0.00 177.40 178.49 1wwu s GLN 87 N -3.68 0.58 -1.55 -1.58 -2.07 0.61 -3.99 119.66 107.97 1wwu s GLN 87 Ca 0.54 0.19 -0.10 0.00 -1.82 0.00 0.00 55.36 54.17 1wwu s GLN 87 Cb 0.43 -1.78 0.08 0.00 -1.09 0.00 0.00 33.01 30.65 1wwu s GLN 87 CO -0.06 -2.56 0.63 0.94 -1.32 0.00 0.00 175.29 172.92 1wwu n GLN 88 N -4.00 -3.39 -4.41 9.60 7.27 -1.26 -4.95 117.38 116.24 1wwu n GLN 88 Ca 0.08 0.40 -0.33 0.00 0.07 0.00 0.00 57.00 57.23 1wwu n GLN 88 Cb 0.59 -4.85 -0.10 0.00 2.41 0.00 0.00 30.24 28.29 1wwu n GLN 88 CO 0.00 0.00 0.00 -1.12 0.07 0.00 0.00 177.06 176.01 1wwu s SER 89 N -3.80 4.83 -0.01 1.69 0.01 -1.26 -5.05 113.70 110.12 1wwu s SER 89 Ca 0.39 -0.07 -0.03 0.00 1.31 0.00 0.00 55.95 57.56 1wwu s SER 89 Cb -0.21 -1.20 -0.01 0.00 0.21 0.00 0.00 66.02 64.81 1wwu s SER 89 CO 0.90 0.30 -0.05 0.61 0.41 0.00 0.00 173.24 175.41 1wwu n GLY 90 N 1.62 -0.19 3.53 3.44 0.00 -1.26 -4.91 105.19 107.41 1wwu n GLY 90 Ca -0.16 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.40 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 -5.04 6.28 -0.54 1.61 1.04 -1.26 -4.96 113.70 110.83 1wwu s SER 91 Ca -0.04 -0.92 -0.11 0.00 0.48 0.00 0.00 55.95 55.36 1wwu s SER 91 Cb 0.01 -2.53 0.14 0.00 0.10 0.00 0.00 66.02 63.74 1wwu s SER 91 CO 0.06 -1.63 0.44 -0.70 0.98 0.00 0.00 173.24 172.39 1wwu s GLU 92 N 5.02 2.72 -0.14 4.02 2.12 -1.26 -5.06 118.70 126.12 1wwu s GLU 92 Ca 0.35 -1.91 -0.29 0.00 0.36 0.00 0.00 54.97 53.48 1wwu s GLU 92 Cb -0.07 -4.04 -0.01 0.00 0.26 0.00 0.00 34.13 30.26 1wwu s GLU 92 CO 0.06 -1.23 1.10 -1.17 -0.54 0.00 0.00 175.26 173.47 1wwu s LEU 93 N 1.14 4.20 -0.40 2.70 2.96 -1.26 -4.97 118.68 123.05 1wwu s LEU 93 Ca 0.08 1.57 -0.28 0.00 -0.22 0.00 0.00 54.13 55.28 1wwu s LEU 93 Cb -0.25 -3.55 -0.01 0.00 0.50 0.00 0.00 46.19 42.89 1wwu s LEU 93 CO -0.01 -0.59 1.65 -0.55 -1.32 0.00 0.00 176.35 175.53 1wwu s SER 94 N 1.34 5.99 -0.69 3.68 0.15 -1.26 -4.95 113.70 117.96 1wwu s SER 94 Ca 0.50 0.98 -0.03 0.00 0.70 0.00 0.00 55.95 58.10 1wwu s SER 94 Cb -0.19 -2.53 0.18 0.00 -1.71 0.00 0.00 66.02 61.76 1wwu s SER 94 CO 0.15 -1.69 0.53 -0.83 1.20 0.00 0.00 173.24 172.60 1wwu s GLY 95 N 5.47 2.66 0.00 9.45 0.00 -1.26 -4.90 107.32 118.74 1wwu s GLY 95 Ca 0.71 -3.42 0.14 0.00 0.00 0.00 0.00 44.72 42.15 1wwu s GLY 95 CO 0.31 1.13 1.26 -1.55 0.00 0.00 0.00 173.10 174.26 1wwu n PRO 96 N 3.19 0.49 -3.25 2.90 -0.04 -1.26 -4.84 135.00 132.18 1wwu n PRO 96 Ca 0.11 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.41 1wwu n PRO 96 Cb 0.38 -1.45 0.07 0.00 -0.04 0.00 0.00 33.50 32.45 1wwu n PRO 96 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1wwu n SER 97 N -0.95 -3.67 -3.36 3.54 7.64 -1.26 -5.01 113.62 110.55 1wwu n SER 97 Ca 0.11 -0.46 0.02 0.00 1.01 0.00 0.00 58.87 59.54 1wwu n SER 97 Cb 0.05 -4.15 -0.05 0.00 -1.01 0.00 0.00 64.21 59.05 1wwu n SER 97 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wwu s SER 98 N -3.69 -0.29 0.00 6.43 1.04 -1.26 -5.35 113.70 110.57 1wwu s SER 98 Ca 0.22 0.42 0.00 0.00 0.48 0.00 0.00 55.95 57.07 1wwu s SER 98 Cb -0.10 1.29 0.00 0.00 0.10 0.00 0.00 66.02 67.32 1wwu s SER 98 CO 0.58 -0.06 0.00 0.61 0.98 0.00 0.00 173.24 175.35