#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 1.30 0.24 1.61 0.01 -1.26 -5.15 113.70 110.45 1wwu s SER 2 Ca 0.00 -0.33 -0.21 0.00 1.31 0.00 0.00 55.95 56.72 1wwu s SER 2 Cb 0.00 -0.10 0.06 0.00 0.21 0.00 0.00 66.02 66.19 1wwu s SER 2 CO 0.00 0.04 0.92 -0.94 0.41 0.00 0.00 173.24 173.67 1wwu s SER 3 N -0.76 -0.08 0.00 2.44 1.04 -1.26 -5.12 113.70 109.97 1wwu s SER 3 Ca 0.01 -0.71 0.00 0.00 0.48 0.00 0.00 55.95 55.73 1wwu s SER 3 Cb -0.06 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.67 1wwu s SER 3 CO 0.00 -1.19 0.00 0.61 0.98 0.00 0.00 173.24 173.65 1wwu n GLY 4 N -0.57 0.79 3.46 7.32 0.00 -1.26 -5.12 105.19 109.81 1wwu n GLY 4 Ca -0.05 -0.64 -0.30 0.00 0.00 0.00 0.00 46.02 45.03 1wwu n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wwu s SER 5 N 0.00 0.11 0.01 1.61 1.04 -1.26 -5.07 113.70 110.14 1wwu s SER 5 Ca 0.00 0.86 0.02 0.00 0.48 0.00 0.00 55.95 57.31 1wwu s SER 5 Cb 0.00 -1.24 -0.01 0.00 0.10 0.00 0.00 66.02 64.87 1wwu s SER 5 CO 0.00 -4.65 -0.07 -0.94 0.98 0.00 0.00 173.24 168.57 1wwu s SER 6 N -3.38 0.75 -0.25 7.02 1.04 -1.26 -5.15 113.70 112.47 1wwu s SER 6 Ca 0.69 -0.25 -0.23 0.00 0.48 0.00 0.00 55.95 56.64 1wwu s SER 6 Cb -0.14 -0.04 0.06 0.00 0.10 0.00 0.00 66.02 66.01 1wwu s SER 6 CO 0.58 -0.01 0.67 -0.83 0.98 0.00 0.00 173.24 174.62 1wwu s GLY 7 N -0.60 -0.50 -0.46 7.32 0.00 -1.26 -5.12 107.32 106.70 1wwu s GLY 7 Ca -0.02 1.88 0.03 0.00 0.00 0.00 0.00 44.72 46.61 1wwu s GLY 7 CO 0.00 1.62 0.26 -1.36 0.00 0.00 0.00 173.10 173.63 1wwu s PHE 8 N 0.36 2.20 0.00 1.90 0.40 -1.26 -5.11 117.98 116.47 1wwu s PHE 8 Ca -0.00 -2.58 -0.01 0.00 -0.60 0.00 0.00 56.93 53.75 1wwu s PHE 8 Cb -0.05 -2.02 -0.04 0.00 0.51 0.00 0.00 43.02 41.43 1wwu s PHE 8 CO 0.01 -0.76 0.12 1.03 0.70 0.00 0.00 175.22 176.31 1wwu s ARG 9 N 0.15 3.19 0.58 0.44 3.00 -1.26 -4.99 118.95 120.06 1wwu s ARG 9 Ca 0.19 -0.44 0.28 0.00 0.00 0.00 0.00 55.73 55.76 1wwu s ARG 9 Cb -0.22 -2.93 1.76 0.00 0.00 0.00 0.00 34.95 33.56 1wwu s ARG 9 CO -0.02 0.65 2.24 -0.39 0.00 0.00 0.00 175.30 177.78 1wwu h VAL 10 N 3.00 0.57 -1.59 3.52 -1.51 -2.08 -3.43 116.25 114.73 1wwu h VAL 10 Ca -0.49 -0.03 0.08 0.00 -1.23 0.00 0.00 66.70 65.03 1wwu h VAL 10 Cb 1.18 1.02 -0.26 0.00 -2.13 0.00 0.00 31.29 31.10 1wwu h VAL 10 CO 0.65 0.01 0.42 -1.83 -1.23 0.00 0.00 177.57 175.59 1wwu s GLU 11 N -4.65 0.47 -0.45 5.19 -1.05 -1.26 -5.06 118.70 111.89 1wwu s GLU 11 Ca -0.05 0.63 0.04 0.00 -0.15 0.00 0.00 54.97 55.44 1wwu s GLU 11 Cb 0.15 0.19 0.43 0.00 -0.44 0.00 0.00 34.13 34.46 1wwu s GLU 11 CO 0.56 -0.07 1.34 0.54 0.95 0.00 0.00 175.26 178.58 1wwu n ARG 12 N 2.72 3.35 -3.34 -4.83 1.74 -1.26 -4.93 116.66 110.11 1wwu n ARG 12 Ca -0.14 -4.14 -0.45 0.00 -0.77 0.00 0.00 57.85 52.34 1wwu n ARG 12 Cb 0.56 -2.27 -0.00 0.00 -1.02 0.00 0.00 32.46 29.73 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 1wwu s SER 13 N -3.11 7.23 -0.26 0.55 0.01 -1.26 -4.96 113.70 111.91 1wwu s SER 13 Ca 0.51 -3.45 -0.27 0.00 1.31 0.00 0.00 55.95 54.05 1wwu s SER 13 Cb 0.42 -2.21 0.16 0.00 0.21 0.00 0.00 66.02 64.60 1wwu s SER 13 CO -0.11 -0.33 1.22 0.00 0.41 0.00 0.00 173.24 174.43 1wwu s GLN 14 N -1.03 0.30 -0.11 12.44 0.00 -1.26 -5.13 119.66 124.86 1wwu s GLN 14 Ca 0.29 0.20 -0.29 0.00 -0.00 0.00 0.00 55.36 55.56 1wwu s GLN 14 Cb -0.10 0.14 -0.04 0.00 0.00 0.00 0.00 33.01 33.01 1wwu s GLN 14 CO -0.08 -0.07 1.53 -1.25 0.00 0.00 0.00 175.29 175.42 1wwu s PRO 15 N -0.44 4.15 0.28 9.60 0.04 -1.26 -4.90 135.00 142.47 1wwu s PRO 15 Ca 0.05 1.96 0.02 0.00 0.04 0.00 0.00 61.00 63.07 1wwu s PRO 15 Cb -0.03 -3.92 0.68 0.00 0.04 0.00 0.00 34.50 31.26 1wwu s PRO 15 CO -0.07 -0.86 1.71 0.00 0.04 0.00 0.00 177.00 177.82 1wwu h ALA 16 N 9.27 1.38 -1.66 8.56 0.00 -1.99 -3.45 119.26 131.38 1wwu h ALA 16 Ca -0.35 0.15 0.17 0.00 0.00 0.00 0.00 54.91 54.88 1wwu h ALA 16 Cb 1.15 0.12 -0.20 0.00 0.00 0.00 0.00 17.79 18.86 1wwu h ALA 16 CO 0.96 -0.29 0.68 -1.54 0.00 0.00 0.00 179.25 179.06 1wwu s SER 17 N -5.23 -0.24 -0.05 0.00 1.04 -1.26 -5.08 113.70 102.88 1wwu s SER 17 Ca -0.12 0.11 0.03 0.00 0.48 0.00 0.00 55.95 56.45 1wwu s SER 17 Cb 0.24 0.23 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1wwu s SER 17 CO 0.78 -0.34 -0.14 -1.58 0.98 0.00 0.00 173.24 172.94 1wwu s GLN 18 N -2.11 1.65 0.30 4.02 2.00 -1.26 -5.12 119.66 119.14 1wwu s GLN 18 Ca 0.05 -0.50 -0.29 0.00 -2.00 0.00 0.00 55.36 52.62 1wwu s GLN 18 Cb -0.01 -1.41 -0.10 0.00 0.80 0.00 0.00 33.01 32.29 1wwu s GLN 18 CO -0.05 0.15 1.23 -1.25 -0.50 0.00 0.00 175.29 174.87 1wwu s PRO 19 N 0.28 4.46 -0.13 1.67 0.04 -1.26 -4.92 135.00 135.14 1wwu s PRO 19 Ca -0.08 2.06 -0.04 0.00 0.04 0.00 0.00 61.00 62.98 1wwu s PRO 19 Cb -0.13 -3.12 0.06 0.00 0.04 0.00 0.00 34.50 31.35 1wwu s PRO 19 CO 0.03 -0.05 0.22 -1.17 0.04 0.00 0.00 177.00 176.06 1wwu s LEU 20 N -1.52 -0.19 0.46 -3.56 0.20 -1.26 -4.82 118.68 107.98 1wwu s LEU 20 Ca 0.48 0.36 0.03 0.00 0.69 0.00 0.00 54.13 55.69 1wwu s LEU 20 Cb -0.37 0.49 -0.01 0.00 -0.43 0.00 0.00 46.19 45.87 1wwu s LEU 20 CO 0.47 -0.26 0.09 0.42 -0.29 0.00 0.00 176.35 176.79 1wwu s THR 21 N 2.36 0.73 0.02 3.68 -4.23 -1.26 -4.93 115.64 112.00 1wwu s THR 21 Ca 0.03 -2.00 0.20 0.00 -1.18 0.00 0.00 61.69 58.74 1wwu s THR 21 Cb -0.13 -2.22 0.16 0.00 1.34 0.00 0.00 72.50 71.65 1wwu s THR 21 CO -0.08 0.00 1.67 1.88 -0.54 0.00 0.00 174.62 177.55 1wwu h TYR 22 N 1.59 0.00 0.00 3.99 -1.99 -2.00 -2.82 116.97 115.74 1wwu h TYR 22 Ca -0.38 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.35 1wwu h TYR 22 Cb 1.29 0.00 0.00 0.00 2.00 0.00 0.00 36.73 40.02 1wwu h TYR 22 CO 1.63 0.33 0.00 -1.91 -0.00 0.00 0.00 178.16 178.21 1wwu n GLU 23 N -3.35 0.78 -2.92 4.88 2.13 -1.26 -4.12 120.64 116.77 1wwu n GLU 23 Ca 0.01 0.00 -0.40 0.00 0.66 0.00 0.00 57.16 57.44 1wwu n GLU 23 Cb 0.55 -1.50 -0.06 0.00 0.27 0.00 0.00 31.44 30.71 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 1wwu s SER 24 N -2.18 7.39 0.12 4.31 0.01 -1.06 -4.96 113.70 117.32 1wwu s SER 24 Ca 0.40 1.65 0.00 0.00 1.31 0.00 0.00 55.95 59.30 1wwu s SER 24 Cb 0.20 -2.51 0.00 0.00 0.21 0.00 0.00 66.02 63.92 1wwu s SER 24 CO 0.38 0.12 0.00 0.61 0.41 0.00 0.00 173.24 174.75 1wwu n GLY 25 N 1.88 0.69 0.23 3.44 0.00 -1.26 0.81 105.19 110.98 1wwu n GLY 25 Ca -0.03 -1.88 0.10 0.00 0.00 0.00 0.00 46.02 44.21 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 -0.18 1.61 0.13 -1.87 -1.27 132.00 130.42 1wwu h PRO 26 Ca 0.00 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.97 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 0.22 -0.54 -0.44 -0.23 0.00 0.00 178.00 177.02 1wwu h ASP 27 N 0.00 0.59 0.18 1.44 5.19 -1.87 -3.02 116.42 118.92 1wwu h ASP 27 Ca -0.00 -0.31 -0.33 0.00 -0.62 0.00 0.00 57.03 55.77 1wwu h ASP 27 Cb 0.66 -0.17 0.01 0.00 0.18 0.00 0.00 39.33 40.01 1wwu h ASP 27 CO 0.03 1.01 -1.65 -0.33 -3.12 0.00 0.00 179.24 175.18 1wwu h GLU 28 N 0.41 0.38 -1.00 3.56 4.39 -1.88 -3.31 114.58 117.14 1wwu h GLU 28 Ca 0.01 -0.66 0.19 0.00 0.34 0.00 0.00 59.36 59.25 1wwu h GLU 28 Cb 1.07 0.24 -0.10 0.00 -0.10 0.00 0.00 28.75 29.86 1wwu h GLU 28 CO 0.10 1.31 0.61 0.28 -1.16 0.00 0.00 179.01 180.16 1wwu h VAL 29 N 0.03 0.71 -0.00 3.13 2.07 -1.29 0.30 116.25 121.20 1wwu h VAL 29 Ca -0.33 -0.25 -0.10 0.00 0.82 0.00 0.00 66.70 66.84 1wwu h VAL 29 Cb 2.04 -0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 31.70 1wwu h VAL 29 CO 0.17 0.14 -0.49 -0.09 0.02 0.00 0.00 177.57 177.31 1wwu h ARG 30 N 0.74 0.00 -0.26 1.57 1.12 -1.65 -3.05 114.38 112.85 1wwu h ARG 30 Ca 0.57 -0.00 -0.12 0.00 -1.11 0.00 0.00 59.98 59.32 1wwu h ARG 30 Cb 0.92 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 30.87 1wwu h ARG 30 CO -0.36 0.49 -0.31 0.00 -3.11 0.00 0.00 179.97 176.68 1wwu h ALA 31 N 1.51 0.39 -0.27 2.80 0.00 -0.53 -2.80 119.26 120.35 1wwu h ALA 31 Ca -0.00 -0.41 0.03 0.00 0.00 0.00 0.00 54.91 54.52 1wwu h ALA 31 Cb 0.87 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.55 1wwu h ALA 31 CO 0.06 0.43 0.09 2.35 0.00 0.00 0.00 179.25 182.17 1wwu h TRP 32 N 0.40 0.15 0.58 0.00 7.01 -1.19 -1.61 115.95 121.29 1wwu h TRP 32 Ca 0.04 0.01 -0.02 0.00 2.11 0.00 0.00 58.89 61.03 1wwu h TRP 32 Cb 0.89 -0.03 -0.01 0.00 -2.10 0.00 0.00 29.16 27.91 1wwu h TRP 32 CO 0.08 0.06 -0.42 -0.07 -2.79 0.00 0.00 178.44 175.30 1wwu h LEU 33 N 0.20 -1.09 -1.34 0.65 3.38 -1.55 -2.23 115.31 113.32 1wwu h LEU 33 Ca 0.12 0.07 0.26 0.00 0.09 0.00 0.00 57.88 58.42 1wwu h LEU 33 Cb 0.10 0.34 -0.09 0.00 0.09 0.00 0.00 40.66 41.09 1wwu h LEU 33 CO -0.13 -0.62 0.66 -0.33 0.09 0.00 0.00 178.44 178.10 1wwu h GLU 34 N -0.97 0.41 -0.97 1.13 4.39 -1.37 0.26 114.58 117.46 1wwu h GLU 34 Ca -0.07 -0.02 0.08 0.00 0.34 0.00 0.00 59.36 59.69 1wwu h GLU 34 Cb 0.81 -0.09 -0.07 0.00 -0.10 0.00 0.00 28.75 29.30 1wwu h GLU 34 CO 0.03 0.27 0.63 0.00 -1.16 0.00 0.00 179.01 178.77 1wwu h ALA 35 N 1.62 1.48 0.00 3.43 0.00 -0.67 -0.72 119.26 124.40 1wwu h ALA 35 Ca 0.59 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 55.39 1wwu h ALA 35 Cb 1.45 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.96 1wwu h ALA 35 CO -0.30 0.35 -0.44 0.87 0.00 0.00 0.00 179.25 179.73 1wwu h LYS 36 N 1.08 0.00 -3.26 0.00 1.79 -0.35 -3.44 116.57 112.39 1wwu h LYS 36 Ca 0.44 0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 58.73 1wwu h LYS 36 Cb 0.27 0.00 0.07 0.00 -1.58 0.00 0.00 32.23 30.98 1wwu h LYS 36 CO -0.19 0.44 -0.31 0.00 -1.08 0.00 0.00 179.45 178.31 1wwu n ALA 37 N -2.24 -0.65 0.01 3.86 0.00 -0.28 -4.99 120.51 116.22 1wwu n ALA 37 Ca 0.01 0.14 -0.00 0.00 0.00 0.00 0.00 53.44 53.59 1wwu n ALA 37 Cb 0.66 -2.47 -0.00 0.00 0.00 0.00 0.00 19.45 17.64 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 -1.14 -0.02 -1.49 0.00 0.04 -1.83 -3.50 116.94 109.01 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 0.01 -0.17 0.00 2.20 0.00 0.00 35.95 39.14 1wwu h PHE 38 CO 0.22 -0.01 0.81 -1.54 -0.60 0.00 0.00 178.31 177.18 1wwu s SER 39 N -2.33 -0.12 0.45 2.17 1.04 -1.26 -5.02 113.70 108.63 1wwu s SER 39 Ca -0.00 -0.03 0.31 0.00 0.48 0.00 0.00 55.95 56.70 1wwu s SER 39 Cb 0.00 0.15 1.27 0.00 0.10 0.00 0.00 66.02 67.54 1wwu s SER 39 CO 0.01 -0.25 1.90 1.55 0.98 0.00 0.00 173.24 177.43 1wwu h PRO 40 N 2.00 0.00 0.00 4.02 0.13 -1.98 -2.25 132.00 133.92 1wwu h PRO 40 Ca -0.13 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.00 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 0.00 178.00 177.92 1wwu h ARG 41 N 0.00 -0.00 -0.29 0.86 2.43 -1.98 -2.99 114.38 112.41 1wwu h ARG 41 Ca 0.00 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.09 1wwu h ARG 41 Cb 0.44 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.98 1wwu h ARG 41 CO 0.00 0.87 -0.17 -0.84 -1.51 0.00 0.00 179.97 178.33 1wwu h ILE 42 N -0.99 1.24 -0.02 1.20 -0.00 -1.92 0.48 117.51 117.50 1wwu h ILE 42 Ca -0.00 -1.12 -0.08 0.00 -0.00 0.00 0.00 64.86 63.66 1wwu h ILE 42 Cb 0.87 1.20 -0.01 0.00 -0.00 0.00 0.00 36.82 38.88 1wwu h ILE 42 CO 0.00 0.36 -0.38 0.58 -0.00 0.00 0.00 178.15 178.71 1wwu h VAL 43 N 0.47 1.28 0.00 0.16 2.07 -1.53 0.65 116.25 119.35 1wwu h VAL 43 Ca 0.08 -1.34 -0.02 0.00 0.82 0.00 0.00 66.70 66.24 1wwu h VAL 43 Cb 0.56 1.70 -0.00 0.00 -1.52 0.00 0.00 31.29 32.03 1wwu h VAL 43 CO 0.04 0.39 -1.55 -0.62 0.02 0.00 0.00 177.57 175.84 1wwu n GLU 44 N -4.08 0.64 0.02 1.57 -0.58 -0.98 -1.57 120.64 115.66 1wwu n GLU 44 Ca -0.02 -0.03 0.01 0.00 -0.42 0.00 0.00 57.16 56.70 1wwu n GLU 44 Cb 0.42 -1.67 -0.09 0.00 -0.57 0.00 0.00 31.44 29.53 1wwu n GLU 44 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1wwu n ASN 45 N -2.49 0.66 -0.00 1.62 3.02 0.17 -4.26 115.26 113.98 1wwu n ASN 45 Ca -0.04 0.29 0.04 0.00 -0.03 0.00 0.00 54.58 54.85 1wwu n ASN 45 Cb 0.60 0.49 -0.06 0.00 -0.61 0.00 0.00 39.78 40.20 1wwu n ASN 45 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1wwu n LEU 46 N -2.78 0.29 0.00 3.41 4.77 0.22 -4.46 117.00 118.45 1wwu n LEU 46 Ca -0.11 -0.34 0.14 0.00 -0.03 0.00 0.00 56.01 55.68 1wwu n LEU 46 Cb 0.82 0.00 0.84 0.00 -2.33 0.00 0.00 43.42 42.74 1wwu n LEU 46 CO 0.43 0.07 1.01 0.61 -1.33 0.00 0.00 177.39 178.18 1wwu n GLY 47 N 1.46 -0.89 0.01 -0.72 0.00 -0.61 -2.81 105.19 101.63 1wwu n GLY 47 Ca 0.01 -0.18 0.10 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.99 0.00 -3.29 -0.61 -5.35 -1.26 -4.29 119.36 103.57 1wwu n ILE 48 Ca 0.21 -0.27 -0.31 0.00 -0.27 0.00 0.00 62.75 62.11 1wwu n ILE 48 Cb 0.10 0.47 -0.05 0.00 -1.74 0.00 0.00 39.64 38.42 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 -3.74 4.09 0.00 7.28 1.43 -1.12 -4.78 118.68 121.83 1wwu s LEU 49 Ca -0.01 0.96 -0.10 0.00 -1.03 0.00 0.00 54.13 53.95 1wwu s LEU 49 Cb 0.14 -3.75 0.15 0.00 0.03 0.00 0.00 46.19 42.75 1wwu s LEU 49 CO 0.83 -0.16 0.74 0.35 0.23 0.00 0.00 176.35 178.34 1wwu n THR 50 N -0.49 0.00 0.18 5.49 -2.24 -1.26 -3.96 114.28 112.00 1wwu n THR 50 Ca 0.01 -0.49 -0.17 0.00 -2.27 0.00 0.00 64.05 61.13 1wwu n THR 50 Cb 0.53 -1.55 -0.10 0.00 -2.10 0.00 0.00 70.33 67.12 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 -1.25 -1.21 0.63 3.38 0.00 0.26 -2.07 103.07 102.81 1wwu h GLY 51 Ca -0.25 0.62 -0.03 0.00 0.00 0.00 0.00 47.33 47.67 1wwu h GLY 51 CO 0.17 -0.31 -0.07 -0.56 0.00 0.00 0.00 176.54 175.77 1wwu h PRO 52 N -0.83 0.17 -1.17 4.80 0.13 -1.80 -2.89 132.00 130.40 1wwu h PRO 52 Ca -0.03 -0.09 0.36 0.00 -0.87 0.00 0.00 66.00 65.37 1wwu h PRO 52 Cb 0.79 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 31.80 1wwu h PRO 52 CO -0.20 0.61 0.74 1.96 -0.23 0.00 0.00 178.00 180.89 1wwu h GLN 53 N -0.26 0.22 0.13 0.86 4.20 -1.91 0.33 115.11 118.67 1wwu h GLN 53 Ca 0.01 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1wwu h GLN 53 Cb 0.58 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.31 1wwu h GLN 53 CO 0.02 0.14 -0.06 1.25 -0.67 0.00 0.00 178.83 179.51 1wwu h LEU 54 N 0.22 -0.14 -2.26 1.46 5.85 -1.34 -3.24 115.31 115.87 1wwu h LEU 54 Ca 0.73 -0.35 0.04 0.00 0.84 0.00 0.00 57.88 59.14 1wwu h LEU 54 Cb 2.07 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 43.13 1wwu h LEU 54 CO -0.41 0.46 0.24 -0.26 -0.34 0.00 0.00 178.44 178.13 1wwu h PHE 55 N -0.94 0.00 0.00 1.25 0.04 -0.91 0.26 116.94 116.64 1wwu h PHE 55 Ca -0.02 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.75 1wwu h PHE 55 Cb 0.49 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.64 1wwu h PHE 55 CO 0.09 0.00 0.00 1.03 -0.60 0.00 0.00 178.31 178.83 1wwu h SER 56 N 0.00 0.00 -3.38 2.17 0.87 -0.45 -3.43 113.55 109.33 1wwu h SER 56 Ca 0.06 0.00 -0.53 0.00 -1.23 0.00 0.00 61.79 60.10 1wwu h SER 56 Cb 0.54 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.50 1wwu h SER 56 CO -0.00 0.00 0.52 -0.76 -0.53 0.00 0.00 176.83 176.06 1wwu s LEU 57 N -5.66 4.42 0.00 2.23 1.43 0.92 -5.04 118.68 116.98 1wwu s LEU 57 Ca 0.01 2.07 0.04 0.00 -1.03 0.00 0.00 54.13 55.21 1wwu s LEU 57 Cb 0.09 -3.59 0.11 0.00 0.03 0.00 0.00 46.19 42.84 1wwu s LEU 57 CO 0.47 -0.36 0.85 -0.46 0.23 0.00 0.00 176.35 177.07 1wwu n ASN 58 N 3.13 1.55 0.06 2.29 6.94 -1.26 -4.82 115.26 123.16 1wwu n ASN 58 Ca 0.06 -2.21 -0.05 0.00 -0.02 0.00 0.00 54.58 52.35 1wwu n ASN 58 Cb 0.46 -0.51 -0.03 0.00 -2.36 0.00 0.00 39.78 37.34 1wwu n ASN 58 CO 0.00 0.00 0.00 0.50 -1.03 0.00 0.00 177.26 176.73 1wwu h LYS 59 N 0.00 -0.26 -1.01 -3.83 1.63 -1.97 0.14 116.57 111.27 1wwu h LYS 59 Ca -0.28 0.02 0.24 0.00 -0.85 0.00 0.00 60.65 59.78 1wwu h LYS 59 Cb 1.14 0.06 -0.11 0.00 -0.60 0.00 0.00 32.23 32.72 1wwu h LYS 59 CO 0.34 -0.17 0.62 1.05 -3.45 0.00 0.00 179.45 177.83 1wwu h GLU 60 N -0.27 0.55 0.71 1.90 4.11 -1.98 -0.35 114.58 119.25 1wwu h GLU 60 Ca -0.01 -0.03 -0.03 0.00 0.07 0.00 0.00 59.36 59.35 1wwu h GLU 60 Cb 0.25 -0.12 0.01 0.00 0.50 0.00 0.00 28.75 29.38 1wwu h GLU 60 CO -0.05 0.36 -0.34 0.93 0.07 0.00 0.00 179.01 179.98 1wwu h GLU 61 N 0.57 -0.92 -0.73 1.06 4.39 -1.78 0.10 114.58 117.26 1wwu h GLU 61 Ca 0.62 0.06 0.15 0.00 0.34 0.00 0.00 59.36 60.53 1wwu h GLU 61 Cb 1.24 0.21 -0.10 0.00 -0.10 0.00 0.00 28.75 29.99 1wwu h GLU 61 CO -0.41 -0.61 0.24 -0.07 -1.16 0.00 0.00 179.01 176.99 1wwu h LEU 62 N -1.00 0.16 -1.61 1.33 3.38 -0.06 0.38 115.31 117.88 1wwu h LEU 62 Ca -0.10 0.12 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 1wwu h LEU 62 Cb 0.73 0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 1wwu h LEU 62 CO 0.16 0.04 -0.21 0.11 0.09 0.00 0.00 178.44 178.63 1wwu h LYS 63 N 0.36 0.00 0.00 1.13 1.57 -1.01 -0.18 116.57 118.44 1wwu h LYS 63 Ca 0.41 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 59.10 1wwu h LYS 63 Cb 0.65 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.95 1wwu h LYS 63 CO -0.44 0.21 -0.41 0.87 -0.57 0.00 0.00 179.45 179.11 1wwu h LYS 64 N 0.00 0.00 0.00 3.15 1.57 0.24 -1.64 116.57 119.89 1wwu h LYS 64 Ca -0.00 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.67 1wwu h LYS 64 Cb 0.46 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.75 1wwu h LYS 64 CO 0.03 0.41 -0.82 0.28 -0.57 0.00 0.00 179.45 178.77 1wwu h VAL 65 N 0.00 0.43 0.01 0.50 2.07 -0.57 -3.44 116.25 115.25 1wwu h VAL 65 Ca -0.00 -1.55 -0.00 0.00 0.82 0.00 0.00 66.70 65.97 1wwu h VAL 65 Cb 1.04 1.04 0.00 0.00 -1.52 0.00 0.00 31.29 31.85 1wwu h VAL 65 CO 0.05 0.15 -0.01 0.00 0.02 0.00 0.00 177.57 177.78 1wwu n GLY 67 N 1.72 1.13 0.10 0.00 0.00 -0.61 -4.87 105.19 102.66 1wwu n GLY 67 Ca -0.00 -0.38 -0.19 0.00 0.00 0.00 0.00 46.02 45.45 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 0.55 -0.30 1.61 0.00 -1.26 -4.34 120.64 116.89 1wwu n GLU 68 Ca 0.00 0.50 0.04 0.00 0.00 0.00 0.00 57.16 57.70 1wwu n GLU 68 Cb 0.00 -1.68 0.24 0.00 0.00 0.00 0.00 31.44 30.00 1wwu n GLU 68 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 1wwu h GLU 69 N -1.00 0.99 -0.86 5.31 4.57 -1.97 -2.52 114.58 119.11 1wwu h GLU 69 Ca -0.33 -0.06 0.34 0.00 -1.18 0.00 0.00 59.36 58.13 1wwu h GLU 69 Cb 1.20 -0.22 -0.15 0.00 -0.16 0.00 0.00 28.75 29.41 1wwu h GLU 69 CO -0.20 0.66 0.39 0.41 -1.18 0.00 0.00 179.01 179.09 1wwu n GLY 70 N -1.40 -0.72 0.24 1.92 0.00 -1.26 0.12 105.19 104.10 1wwu n GLY 70 Ca 0.14 0.72 0.02 0.00 0.00 0.00 0.00 46.02 46.89 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 0.66 0.07 1.61 2.07 -1.69 -1.88 116.25 117.09 1wwu h VAL 71 Ca 0.69 -0.11 -0.00 0.00 0.82 0.00 0.00 66.70 68.10 1wwu h VAL 71 Cb 1.79 0.30 0.00 0.00 -1.52 0.00 0.00 31.29 31.86 1wwu h VAL 71 CO -0.68 0.06 -0.03 -0.09 0.02 0.00 0.00 177.57 176.84 1wwu h ARG 72 N 0.33 -0.09 -0.56 1.57 9.65 0.73 -2.55 114.38 123.46 1wwu h ARG 72 Ca 0.34 0.01 0.09 0.00 -1.10 0.00 0.00 59.98 59.32 1wwu h ARG 72 Cb 0.51 0.02 -0.11 0.00 -1.39 0.00 0.00 29.97 29.00 1wwu h ARG 72 CO -0.39 0.15 -0.38 0.28 2.80 0.00 0.00 179.97 182.42 1wwu h VAL 73 N -0.32 0.14 -0.93 0.20 2.07 -1.15 0.20 116.25 116.45 1wwu h VAL 73 Ca -0.01 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.58 1wwu h VAL 73 Cb 0.28 0.14 -0.06 0.00 -1.52 0.00 0.00 31.29 30.12 1wwu h VAL 73 CO 0.02 0.00 0.61 0.22 0.02 0.00 0.00 177.57 178.43 1wwu h TYR 74 N -0.20 1.09 -0.04 1.57 3.20 -1.35 0.13 116.97 121.36 1wwu h TYR 74 Ca 0.20 0.03 0.01 0.00 3.14 0.00 0.00 58.73 62.11 1wwu h TYR 74 Cb 0.56 -0.36 -0.01 0.00 1.54 0.00 0.00 36.73 38.46 1wwu h TYR 74 CO -0.66 0.56 -0.01 0.66 -1.64 0.00 0.00 178.16 177.07 1wwu h SER 75 N 1.06 -0.04 -0.11 -2.11 4.64 -0.23 -3.06 113.55 113.70 1wwu h SER 75 Ca 0.40 0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.71 1wwu h SER 75 Cb 0.20 0.03 -0.00 0.00 -0.31 0.00 0.00 62.40 62.31 1wwu h SER 75 CO -0.16 -0.02 -0.04 1.56 -0.87 0.00 0.00 176.83 177.31 1wwu h GLN 76 N -0.00 0.23 -1.17 4.77 1.08 -0.61 -2.96 115.11 116.44 1wwu h GLN 76 Ca 0.02 -0.10 0.34 0.00 -1.45 0.00 0.00 58.65 57.46 1wwu h GLN 76 Cb 0.04 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.41 1wwu h GLN 76 CO -0.05 0.56 1.18 1.28 -0.95 0.00 0.00 178.83 180.86 1wwu n LEU 77 N -4.72 0.00 -0.01 1.46 4.77 0.41 0.13 117.00 119.03 1wwu n LEU 77 Ca -0.06 0.76 -0.12 0.00 -0.03 0.00 0.00 56.01 56.55 1wwu n LEU 77 Cb 0.26 -0.29 -0.07 0.00 -2.33 0.00 0.00 43.42 40.99 1wwu n LEU 77 CO 0.36 -0.76 0.77 0.71 -1.33 0.00 0.00 177.39 177.15 1wwu h THR 78 N 0.00 1.20 -0.00 -5.08 1.35 -1.49 0.23 112.91 109.12 1wwu h THR 78 Ca 0.55 -0.62 0.00 0.00 -0.55 0.00 0.00 66.41 65.80 1wwu h THR 78 Cb 2.92 1.47 -0.00 0.00 -1.73 0.00 0.00 68.15 70.81 1wwu h THR 78 CO -0.01 0.17 0.01 0.00 -0.25 0.00 0.00 175.52 175.45 1wwu h MET 79 N -0.10 0.00 0.03 4.72 -0.00 0.89 0.18 114.93 120.66 1wwu h MET 79 Ca 0.02 0.00 -0.28 0.00 -0.00 0.00 0.00 59.70 59.44 1wwu h MET 79 Cb 0.26 0.00 -0.03 0.00 -0.00 0.00 0.00 31.60 31.83 1wwu h MET 79 CO 0.00 0.00 -1.53 0.94 -0.00 0.00 0.00 176.91 176.32 1wwu n GLN 80 N -3.27 0.61 -0.04 -0.10 -0.06 -0.95 -3.21 117.38 110.37 1wwu n GLN 80 Ca -0.03 0.48 -0.11 0.00 -2.00 0.00 0.00 57.00 55.34 1wwu n GLN 80 Cb 0.08 -1.72 -0.05 0.00 -4.06 0.00 0.00 30.24 24.49 1wwu n GLN 80 CO 0.00 0.00 0.00 0.87 -0.20 0.00 0.00 177.06 177.73 1wwu h LYS 81 N -0.73 0.25 0.00 3.69 1.57 -0.17 -1.61 116.57 119.56 1wwu h LYS 81 Ca -0.39 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.30 1wwu h LYS 81 Cb 1.51 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 33.78 1wwu h LYS 81 CO -0.15 0.37 -0.15 0.00 -0.57 0.00 0.00 179.45 178.95 1wwu h ALA 82 N 0.86 1.16 0.00 3.86 0.00 -0.85 -1.90 119.26 122.40 1wwu h ALA 82 Ca 0.05 -0.14 -0.16 0.00 0.00 0.00 0.00 54.91 54.67 1wwu h ALA 82 Cb 0.23 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1wwu h ALA 82 CO -0.00 0.19 -0.75 0.35 0.00 0.00 0.00 179.25 179.03 1wwu h PHE 83 N 0.00 0.00 0.01 0.00 3.04 -1.43 -3.06 116.94 115.50 1wwu h PHE 83 Ca -0.00 0.00 -0.24 0.00 3.98 0.00 0.00 57.97 61.71 1wwu h PHE 83 Cb 0.48 0.00 -0.03 0.00 2.56 0.00 0.00 35.95 38.95 1wwu h PHE 83 CO 0.00 0.75 -1.24 -0.07 -2.02 0.00 0.00 178.31 175.73 1wwu h LEU 84 N 0.00 0.03 -0.38 0.59 3.38 -0.78 -3.22 115.31 114.93 1wwu h LEU 84 Ca -0.01 -0.05 -0.09 0.00 0.09 0.00 0.00 57.88 57.82 1wwu h LEU 84 Cb 1.50 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 42.22 1wwu h LEU 84 CO 0.10 1.04 -0.12 -0.33 0.09 0.00 0.00 178.44 179.21 1wwu h GLU 85 N 0.01 0.76 -0.44 1.13 5.08 -1.40 -3.02 114.58 116.70 1wwu h GLU 85 Ca -0.11 -0.31 -0.05 0.00 -1.00 0.00 0.00 59.36 57.89 1wwu h GLU 85 Cb 1.86 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 31.05 1wwu h GLU 85 CO 0.12 0.91 0.04 1.57 -1.00 0.00 0.00 179.01 180.66 1wwu h LYS 86 N 0.56 0.68 -1.07 2.33 5.09 -1.65 -2.72 116.57 119.79 1wwu h LYS 86 Ca 0.09 -0.15 0.32 0.00 0.09 0.00 0.00 60.65 61.00 1wwu h LYS 86 Cb 0.65 -0.10 -0.13 0.00 0.10 0.00 0.00 32.23 32.76 1wwu h LYS 86 CO 0.04 0.67 0.65 1.96 -2.09 0.00 0.00 179.45 180.68 1wwu h GLN 87 N 0.65 0.33 -5.25 0.07 4.20 -1.53 -3.43 115.11 110.14 1wwu h GLN 87 Ca 0.14 -0.02 -0.55 0.00 0.06 0.00 0.00 58.65 58.28 1wwu h GLN 87 Cb 0.34 -0.07 0.13 0.00 0.30 0.00 0.00 27.48 28.18 1wwu h GLN 87 CO 0.01 0.22 -0.76 0.94 -0.67 0.00 0.00 178.83 178.57 1wwu n GLN 88 N -4.85 0.00 -1.03 1.46 -0.06 -1.03 -4.64 117.38 107.23 1wwu n GLN 88 Ca 0.30 0.00 -0.36 0.00 -2.00 0.00 0.00 57.00 54.94 1wwu n GLN 88 Cb 1.00 -0.88 -0.03 0.00 -4.06 0.00 0.00 30.24 26.28 1wwu n GLN 88 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 1wwu n SER 89 N 1.99 -0.78 -3.52 1.69 2.88 -1.26 -4.96 113.62 109.66 1wwu n SER 89 Ca 0.11 0.82 -0.12 0.00 -1.33 0.00 0.00 58.87 58.35 1wwu n SER 89 Cb 0.32 -0.69 -0.04 0.00 -0.75 0.00 0.00 64.21 63.06 1wwu n SER 89 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wwu s GLY 90 N -0.63 -0.45 -0.77 0.46 0.00 -1.26 -5.11 107.32 99.56 1wwu s GLY 90 Ca 0.49 1.36 -0.23 0.00 0.00 0.00 0.00 44.72 46.34 1wwu s GLY 90 CO 0.41 0.72 1.12 -0.45 0.00 0.00 0.00 173.10 174.89 1wwu s SER 91 N -1.70 6.30 0.06 1.64 0.15 -1.26 -4.92 113.70 113.97 1wwu s SER 91 Ca -0.02 -1.13 -0.21 0.00 0.70 0.00 0.00 55.95 55.29 1wwu s SER 91 Cb -0.01 -2.46 -0.09 0.00 -1.71 0.00 0.00 66.02 61.75 1wwu s SER 91 CO -0.01 -1.46 1.33 -0.08 1.20 0.00 0.00 173.24 174.22 1wwu h GLU 92 N 9.56 -0.43 -6.99 5.44 4.57 -2.01 -3.43 114.58 121.29 1wwu h GLU 92 Ca -0.14 0.03 -0.45 0.00 -1.18 0.00 0.00 59.36 57.62 1wwu h GLU 92 Cb 1.05 0.10 0.06 0.00 -0.16 0.00 0.00 28.75 29.80 1wwu h GLU 92 CO 1.22 -0.29 0.05 -0.51 -1.18 0.00 0.00 179.01 178.30 1wwu s LEU 93 N -8.10 3.12 1.11 1.64 1.43 -1.26 -5.09 118.68 111.52 1wwu s LEU 93 Ca -0.10 -0.03 -0.17 0.00 -1.03 0.00 0.00 54.13 52.81 1wwu s LEU 93 Cb 0.04 -2.67 0.24 0.00 0.03 0.00 0.00 46.19 43.83 1wwu s LEU 93 CO 0.37 -1.41 1.13 -0.94 0.23 0.00 0.00 176.35 175.72 1wwu s SER 94 N -4.52 1.73 0.52 2.29 1.04 -1.26 -4.98 113.70 108.52 1wwu s SER 94 Ca 0.60 0.74 -0.22 0.00 0.48 0.00 0.00 55.95 57.55 1wwu s SER 94 Cb -0.09 -1.09 -0.06 0.00 0.10 0.00 0.00 66.02 64.88 1wwu s SER 94 CO 0.41 -3.63 1.30 -0.83 0.98 0.00 0.00 173.24 171.47 1wwu s GLY 95 N -3.91 2.86 0.24 7.32 0.00 -1.26 -4.93 107.32 107.63 1wwu s GLY 95 Ca 0.69 1.22 0.01 0.00 0.00 0.00 0.00 44.72 46.64 1wwu s GLY 95 CO 0.56 1.72 1.61 -0.56 0.00 0.00 0.00 173.10 176.43 1wwu h PRO 96 N 1.67 0.45 0.21 2.90 0.13 -1.98 -3.25 132.00 132.13 1wwu h PRO 96 Ca -0.50 -0.24 -0.01 0.00 -0.87 0.00 0.00 66.00 64.38 1wwu h PRO 96 Cb 1.28 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1wwu h PRO 96 CO 0.58 0.81 -0.10 1.03 -0.23 0.00 0.00 178.00 180.09 1wwu h SER 97 N 0.37 -0.24 -0.94 1.44 0.87 -2.05 -3.04 113.55 109.96 1wwu h SER 97 Ca 0.03 -0.03 0.15 0.00 -1.23 0.00 0.00 61.79 60.70 1wwu h SER 97 Cb 0.92 0.06 -0.15 0.00 -0.44 0.00 0.00 62.40 62.79 1wwu h SER 97 CO 0.08 -0.12 -0.38 0.28 -0.53 0.00 0.00 176.83 176.15 1wwu h SER 98 N -0.33 -1.40 -0.01 6.23 0.02 -1.96 -3.56 113.55 112.55 1wwu h SER 98 Ca -0.03 0.30 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 1wwu h SER 98 Cb 0.25 0.73 0.00 0.00 0.14 0.00 0.00 62.40 63.53 1wwu h SER 98 CO 0.05 -0.29 0.00 0.61 -1.14 0.00 0.00 176.83 176.06