#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 3.82 -0.08 1.61 0.15 -1.26 -5.13 113.70 112.81 1wwu s SER 2 Ca 0.00 -0.59 0.00 0.00 0.70 0.00 0.00 55.95 56.06 1wwu s SER 2 Cb 0.00 -0.51 0.02 0.00 -1.71 0.00 0.00 66.02 63.83 1wwu s SER 2 CO 0.00 0.17 -0.07 -0.55 1.20 0.00 0.00 173.24 174.00 1wwu s SER 3 N -2.17 1.77 0.00 5.45 0.15 -1.26 -4.99 113.70 112.66 1wwu s SER 3 Ca 0.18 -0.23 0.00 0.00 0.70 0.00 0.00 55.95 56.59 1wwu s SER 3 Cb -0.10 -0.70 0.00 0.00 -1.71 0.00 0.00 66.02 63.50 1wwu s SER 3 CO 0.10 -0.09 0.00 0.61 1.20 0.00 0.00 173.24 175.06 1wwu n GLY 4 N 4.57 -1.16 2.68 9.45 0.00 -1.26 -5.11 105.19 114.36 1wwu n GLY 4 Ca -0.16 -0.61 -0.22 0.00 0.00 0.00 0.00 46.02 45.03 1wwu n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu s SER 5 N 0.00 1.78 0.18 1.61 0.01 -1.26 -5.13 113.70 110.88 1wwu s SER 5 Ca 0.00 -0.32 -0.24 0.00 1.31 0.00 0.00 55.95 56.70 1wwu s SER 5 Cb 0.00 -0.01 0.07 0.00 0.21 0.00 0.00 66.02 66.29 1wwu s SER 5 CO 0.00 -0.32 0.97 -0.94 0.41 0.00 0.00 173.24 173.36 1wwu s SER 6 N 2.21 -0.11 0.00 2.44 1.04 -1.26 -5.17 113.70 112.85 1wwu s SER 6 Ca 0.04 -0.53 0.00 0.00 0.48 0.00 0.00 55.95 55.94 1wwu s SER 6 Cb -0.15 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.48 1wwu s SER 6 CO -0.09 -0.98 0.00 0.61 0.98 0.00 0.00 173.24 173.77 1wwu n GLY 7 N -0.54 3.38 3.32 7.32 0.00 -1.26 -5.16 105.19 112.25 1wwu n GLY 7 Ca -0.05 -0.54 -0.09 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.75 0.50 1.61 -0.12 -1.26 -5.17 117.98 112.79 1wwu s PHE 8 Ca 0.00 1.50 0.02 0.00 -0.05 0.00 0.00 56.93 58.40 1wwu s PHE 8 Cb 0.00 0.34 -0.02 0.00 -0.63 0.00 0.00 43.02 42.71 1wwu s PHE 8 CO 0.00 -0.42 0.01 -0.98 -0.05 0.00 0.00 175.22 173.78 1wwu s ARG 9 N 1.92 2.16 -0.26 1.99 1.04 -1.26 -5.16 118.95 119.37 1wwu s ARG 9 Ca -0.07 -2.37 -0.20 0.00 -1.04 0.00 0.00 55.73 52.05 1wwu s ARG 9 Cb -0.09 -1.46 0.07 0.00 -2.04 0.00 0.00 34.95 31.43 1wwu s ARG 9 CO -0.14 -0.36 0.68 0.54 -0.04 0.00 0.00 175.30 175.98 1wwu s VAL 10 N -2.90 -0.00 -0.05 4.99 0.11 -1.26 -5.16 120.40 116.13 1wwu s VAL 10 Ca 0.08 0.00 -0.06 0.00 -2.93 0.00 0.00 61.98 59.08 1wwu s VAL 10 Cb 0.02 -0.96 -0.04 0.00 -1.53 0.00 0.00 36.38 33.87 1wwu s VAL 10 CO 0.05 0.00 0.20 -0.70 -3.33 0.00 0.00 175.10 171.31 1wwu s GLU 11 N 0.91 3.50 0.02 1.54 2.12 -1.26 -5.04 118.70 120.49 1wwu s GLU 11 Ca -0.04 -0.15 -0.07 0.00 0.36 0.00 0.00 54.97 55.07 1wwu s GLU 11 Cb -0.05 -3.13 -0.03 0.00 0.26 0.00 0.00 34.13 31.18 1wwu s GLU 11 CO -0.08 0.71 1.11 0.00 -0.54 0.00 0.00 175.26 176.46 1wwu h ARG 12 N 4.35 -0.13 -6.51 4.30 3.08 -2.06 -3.42 114.38 113.98 1wwu h ARG 12 Ca -0.52 0.01 -0.68 0.00 0.07 0.00 0.00 59.98 58.86 1wwu h ARG 12 Cb 1.21 0.03 -0.21 0.00 0.08 0.00 0.00 29.97 31.08 1wwu h ARG 12 CO 0.64 -0.09 -0.78 -1.54 -1.07 0.00 0.00 179.97 177.13 1wwu s SER 13 N -2.94 3.99 -0.03 7.04 1.04 -1.26 -5.06 113.70 116.48 1wwu s SER 13 Ca -0.03 -0.36 -0.16 0.00 0.48 0.00 0.00 55.95 55.87 1wwu s SER 13 Cb 0.01 -0.72 -0.09 0.00 0.10 0.00 0.00 66.02 65.32 1wwu s SER 13 CO 0.12 0.26 0.68 1.56 0.98 0.00 0.00 173.24 176.84 1wwu h GLN 14 N 4.51 -0.55 0.00 4.02 7.50 -1.99 -3.19 115.11 125.40 1wwu h GLN 14 Ca -0.48 0.04 0.00 0.00 0.50 0.00 0.00 58.65 58.71 1wwu h GLN 14 Cb 1.16 0.13 0.00 0.00 0.05 0.00 0.00 27.48 28.81 1wwu h GLN 14 CO 0.49 -0.36 0.00 -0.35 -1.50 0.00 0.00 178.83 177.12 1wwu n PRO 15 N -5.16 0.49 -0.27 1.46 -0.04 -1.26 -4.13 135.00 126.09 1wwu n PRO 15 Ca -0.07 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.36 1wwu n PRO 15 Cb 0.23 -1.34 -0.00 0.00 -0.04 0.00 0.00 33.50 32.35 1wwu n PRO 15 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wwu n ALA 16 N -0.84 -0.19 -3.60 0.55 0.00 -1.21 -4.41 120.51 110.81 1wwu n ALA 16 Ca 0.08 0.65 -0.05 0.00 0.00 0.00 0.00 53.44 54.11 1wwu n ALA 16 Cb 0.04 -0.24 -0.04 0.00 0.00 0.00 0.00 19.45 19.21 1wwu n ALA 16 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wwu s SER 17 N -5.27 -0.17 -0.01 0.00 0.15 -1.26 -4.95 113.70 102.18 1wwu s SER 17 Ca -0.09 0.12 -0.03 0.00 0.70 0.00 0.00 55.95 56.66 1wwu s SER 17 Cb 0.12 0.15 0.00 0.00 -1.71 0.00 0.00 66.02 64.58 1wwu s SER 17 CO 0.47 -0.20 0.06 -1.10 1.20 0.00 0.00 173.24 173.66 1wwu s GLN 18 N -1.58 0.20 0.36 5.44 -1.52 -1.26 -5.09 119.66 116.21 1wwu s GLN 18 Ca 0.06 -0.14 -0.27 0.00 -1.95 0.00 0.00 55.36 53.06 1wwu s GLN 18 Cb -0.01 0.08 -0.09 0.00 -0.22 0.00 0.00 33.01 32.77 1wwu s GLN 18 CO -0.04 -0.04 1.21 -1.25 -0.25 0.00 0.00 175.29 174.92 1wwu s PRO 19 N -0.53 4.22 -0.18 2.91 0.04 -1.26 -4.90 135.00 135.29 1wwu s PRO 19 Ca -0.06 1.96 -0.04 0.00 0.04 0.00 0.00 61.00 62.90 1wwu s PRO 19 Cb -0.04 -2.87 0.08 0.00 0.04 0.00 0.00 34.50 31.71 1wwu s PRO 19 CO 0.00 -0.22 0.16 -1.17 0.04 0.00 0.00 177.00 175.82 1wwu s LEU 20 N -2.14 0.07 0.46 -3.56 0.20 -1.26 -4.86 118.68 107.59 1wwu s LEU 20 Ca 0.53 -0.33 0.03 0.00 0.69 0.00 0.00 54.13 55.05 1wwu s LEU 20 Cb -0.34 0.12 -0.02 0.00 -0.43 0.00 0.00 46.19 45.52 1wwu s LEU 20 CO 0.44 -0.33 0.05 0.42 -0.29 0.00 0.00 176.35 176.64 1wwu s THR 21 N 2.25 1.01 0.25 3.68 -4.23 -1.26 -4.96 115.64 112.39 1wwu s THR 21 Ca 0.05 -2.00 0.14 0.00 -1.18 0.00 0.00 61.69 58.70 1wwu s THR 21 Cb -0.16 -2.32 0.06 0.00 1.34 0.00 0.00 72.50 71.42 1wwu s THR 21 CO -0.10 0.00 1.70 1.88 -0.54 0.00 0.00 174.62 177.56 1wwu h TYR 22 N 1.58 0.00 0.00 3.99 -1.99 -2.00 -2.55 116.97 115.99 1wwu h TYR 22 Ca -0.41 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.32 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 1.42 0.48 0.00 -1.91 -0.00 0.00 0.00 178.16 178.15 1wwu n GLU 23 N -3.74 0.14 -0.44 4.88 0.00 -1.26 -4.01 120.64 116.21 1wwu n GLU 23 Ca -0.01 0.13 -0.19 0.00 0.00 0.00 0.00 57.16 57.09 1wwu n GLU 23 Cb 0.53 -1.50 0.17 0.00 0.00 0.00 0.00 31.44 30.64 1wwu n GLU 23 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.13 176.00 1wwu n SER 24 N -1.40 -2.39 -0.64 4.31 3.41 -0.96 -4.94 113.62 111.01 1wwu n SER 24 Ca 0.07 -0.76 0.00 0.00 -0.26 0.00 0.00 58.87 57.92 1wwu n SER 24 Cb 0.20 -0.62 0.00 0.00 -0.26 0.00 0.00 64.21 63.53 1wwu n SER 24 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 25 N -2.70 3.89 0.06 5.00 0.00 -1.26 -3.34 105.19 106.83 1wwu n GLY 25 Ca 0.09 -1.40 0.09 0.00 0.00 0.00 0.00 46.02 44.80 1wwu n GLY 25 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wwu n PRO 26 N 0.00 0.09 0.01 1.61 -0.04 -1.24 -0.85 135.00 134.58 1wwu n PRO 26 Ca 0.00 0.33 -0.05 0.00 -0.04 0.00 0.00 63.50 63.74 1wwu n PRO 26 Cb 0.00 -1.67 -0.11 0.00 -0.04 0.00 0.00 33.50 31.68 1wwu n PRO 26 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1wwu h ASP 27 N 0.00 0.00 0.04 3.54 3.58 -1.86 -3.34 116.42 118.38 1wwu h ASP 27 Ca 0.00 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 57.10 1wwu h ASP 27 Cb 0.30 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.30 1wwu h ASP 27 CO 0.00 0.84 -1.96 -0.62 -2.88 0.00 0.00 179.24 174.61 1wwu n GLU 28 N -3.02 0.64 -0.29 0.28 -0.58 -1.01 -3.91 120.64 112.76 1wwu n GLU 28 Ca -0.13 0.35 0.25 0.00 -0.42 0.00 0.00 57.16 57.21 1wwu n GLU 28 Cb 0.96 -1.64 0.58 0.00 -0.57 0.00 0.00 31.44 30.76 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 -0.53 0.54 -0.00 2.62 2.07 -1.20 0.57 116.25 120.32 1wwu h VAL 29 Ca -0.49 -0.10 -0.17 0.00 0.82 0.00 0.00 66.70 66.77 1wwu h VAL 29 Cb 1.68 0.23 -0.02 0.00 -1.52 0.00 0.00 31.29 31.66 1wwu h VAL 29 CO -0.15 0.05 -0.79 -0.09 0.02 0.00 0.00 177.57 176.61 1wwu h ARG 30 N 0.28 0.02 -0.17 1.57 2.43 -1.74 -3.24 114.38 113.54 1wwu h ARG 30 Ca 0.54 -0.02 -0.19 0.00 -0.81 0.00 0.00 59.98 59.50 1wwu h ARG 30 Cb 1.59 0.01 0.01 0.00 -0.42 0.00 0.00 29.97 31.15 1wwu h ARG 30 CO -0.19 0.80 -0.65 0.00 -1.51 0.00 0.00 179.97 178.42 1wwu h ALA 31 N 1.19 0.30 -0.78 2.80 0.00 -0.05 -2.85 119.26 119.87 1wwu h ALA 31 Ca -0.01 -0.55 0.10 0.00 0.00 0.00 0.00 54.91 54.44 1wwu h ALA 31 Cb 1.39 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.10 1wwu h ALA 31 CO 0.10 0.59 0.51 2.35 0.00 0.00 0.00 179.25 182.81 1wwu h TRP 32 N 0.44 0.75 0.34 0.00 7.01 -1.15 -2.18 115.95 121.16 1wwu h TRP 32 Ca -0.03 0.02 -0.02 0.00 2.11 0.00 0.00 58.89 60.97 1wwu h TRP 32 Cb 1.28 -0.24 0.00 0.00 -2.10 0.00 0.00 29.16 28.10 1wwu h TRP 32 CO 0.09 0.35 -0.16 -0.07 -2.79 0.00 0.00 178.44 175.86 1wwu h LEU 33 N 0.70 -0.38 -0.97 0.65 3.38 -1.57 -3.23 115.31 113.88 1wwu h LEU 33 Ca 0.36 -0.12 0.31 0.00 0.09 0.00 0.00 57.88 58.53 1wwu h LEU 33 Cb 0.47 0.10 -0.16 0.00 0.09 0.00 0.00 40.66 41.16 1wwu h LEU 33 CO -0.14 0.08 0.43 -0.33 0.09 0.00 0.00 178.44 178.56 1wwu h GLU 34 N -1.02 0.19 -0.91 1.13 5.08 -1.26 0.88 114.58 118.68 1wwu h GLU 34 Ca -0.05 -0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.38 1wwu h GLU 34 Cb 0.48 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.62 1wwu h GLU 34 CO 0.08 0.13 0.59 0.00 -1.00 0.00 0.00 179.01 178.80 1wwu h ALA 35 N 1.88 1.57 0.00 3.43 0.00 -1.43 0.39 119.26 125.09 1wwu h ALA 35 Ca 0.70 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.59 1wwu h ALA 35 Cb 1.60 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 19.15 1wwu h ALA 35 CO -0.68 0.27 -0.01 0.87 0.00 0.00 0.00 179.25 179.69 1wwu h LYS 36 N 0.96 0.00 -5.44 0.00 1.79 0.73 -3.42 116.57 111.20 1wwu h LYS 36 Ca 0.41 0.00 -0.34 0.00 -2.18 0.00 0.00 60.65 58.54 1wwu h LYS 36 Cb 0.31 0.00 0.14 0.00 -1.58 0.00 0.00 32.23 31.10 1wwu h LYS 36 CO -0.17 0.01 -0.67 0.00 -1.08 0.00 0.00 179.45 177.55 1wwu n ALA 37 N -2.10 -1.54 0.18 3.86 0.00 0.13 -4.96 120.51 116.08 1wwu n ALA 37 Ca 0.03 0.16 -0.08 0.00 0.00 0.00 0.00 53.44 53.55 1wwu n ALA 37 Cb 0.46 -3.73 -0.04 0.00 0.00 0.00 0.00 19.45 16.14 1wwu n ALA 37 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1wwu h PHE 38 N -2.14 -0.46 -1.34 0.00 0.04 -1.83 -3.49 116.94 107.72 1wwu h PHE 38 Ca -0.54 -0.01 0.21 0.00 2.80 0.00 0.00 57.97 60.43 1wwu h PHE 38 Cb 1.33 0.15 -0.23 0.00 2.20 0.00 0.00 35.95 39.40 1wwu h PHE 38 CO 0.44 -0.29 0.81 -1.54 -0.60 0.00 0.00 178.31 177.13 1wwu s SER 39 N -3.93 -0.15 0.01 2.17 1.04 -1.26 -5.01 113.70 106.57 1wwu s SER 39 Ca -0.07 0.10 0.15 0.00 0.48 0.00 0.00 55.95 56.60 1wwu s SER 39 Cb 0.01 0.14 0.62 0.00 0.10 0.00 0.00 66.02 66.89 1wwu s SER 39 CO 0.22 -0.18 1.47 -0.81 0.98 0.00 0.00 173.24 174.91 1wwu n PRO 40 N 0.31 0.01 -0.04 4.02 -0.04 -1.26 -2.03 135.00 135.97 1wwu n PRO 40 Ca -0.02 0.26 -0.22 0.00 -0.04 0.00 0.00 63.50 63.49 1wwu n PRO 40 Cb 0.58 -1.52 -0.13 0.00 -0.04 0.00 0.00 33.50 32.39 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 -1.54 0.70 0.05 0.54 0.63 -1.26 -3.62 116.66 112.16 1wwu n ARG 41 Ca 0.03 0.32 -0.07 0.00 -0.92 0.00 0.00 57.85 57.21 1wwu n ARG 41 Cb 0.17 -1.69 0.08 0.00 0.45 0.00 0.00 32.46 31.48 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 -0.21 1.36 -0.25 5.15 -0.00 -1.86 0.87 117.51 122.57 1wwu h ILE 42 Ca -0.44 -1.94 -0.10 0.00 -0.00 0.00 0.00 64.86 62.37 1wwu h ILE 42 Cb 1.85 1.95 -0.01 0.00 -0.00 0.00 0.00 36.82 40.60 1wwu h ILE 42 CO -0.02 0.59 -0.28 0.58 -0.00 0.00 0.00 178.15 179.02 1wwu h VAL 43 N 0.28 1.27 0.02 0.16 2.07 -1.59 0.29 116.25 118.75 1wwu h VAL 43 Ca -0.01 -1.33 -0.27 0.00 0.82 0.00 0.00 66.70 65.92 1wwu h VAL 43 Cb 1.14 1.38 -0.04 0.00 -1.52 0.00 0.00 31.29 32.25 1wwu h VAL 43 CO 0.10 0.42 -1.47 -0.33 0.02 0.00 0.00 177.57 176.31 1wwu h GLU 44 N 0.44 0.04 0.08 1.57 4.39 -1.60 -0.25 114.58 119.25 1wwu h GLU 44 Ca 0.06 -0.07 -0.29 0.00 0.34 0.00 0.00 59.36 59.40 1wwu h GLU 44 Cb 0.71 0.03 0.03 0.00 -0.10 0.00 0.00 28.75 29.42 1wwu h GLU 44 CO 0.05 0.76 -1.18 -0.91 -1.16 0.00 0.00 179.01 176.58 1wwu h ASN 45 N 0.01 0.89 0.18 1.42 2.35 -0.73 -3.29 115.58 116.42 1wwu h ASN 45 Ca -0.20 -0.78 0.00 0.00 -0.55 0.00 0.00 56.30 54.77 1wwu h ASN 45 Cb 1.94 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 40.03 1wwu h ASN 45 CO 0.11 1.58 -0.68 0.18 -1.65 0.00 0.00 177.43 176.97 1wwu n LEU 46 N -3.81 0.99 -0.33 1.61 4.77 0.10 -4.10 117.00 116.24 1wwu n LEU 46 Ca -0.13 -0.35 0.01 0.00 -0.03 0.00 0.00 56.01 55.51 1wwu n LEU 46 Cb 0.95 -0.09 0.04 0.00 -2.33 0.00 0.00 43.42 41.99 1wwu n LEU 46 CO 0.57 0.22 0.45 0.61 -1.33 0.00 0.00 177.39 177.92 1wwu n GLY 47 N 1.47 0.18 0.00 -0.72 0.00 -0.10 -3.08 105.19 102.94 1wwu n GLY 47 Ca 0.06 -0.09 0.03 0.00 0.00 0.00 0.00 46.02 46.02 1wwu n GLY 47 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1wwu n ILE 48 N -0.15 0.00 -3.41 -0.61 -5.35 -1.26 -4.57 119.36 104.01 1wwu n ILE 48 Ca 0.03 -0.31 -0.29 0.00 -0.27 0.00 0.00 62.75 61.91 1wwu n ILE 48 Cb 0.17 0.83 -0.03 0.00 -1.74 0.00 0.00 39.64 38.87 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 -2.56 4.10 0.00 7.28 1.43 -1.18 -4.79 118.68 122.97 1wwu s LEU 49 Ca 0.01 0.68 -0.11 0.00 -1.03 0.00 0.00 54.13 53.68 1wwu s LEU 49 Cb 0.04 -3.48 0.15 0.00 0.03 0.00 0.00 46.19 42.93 1wwu s LEU 49 CO 0.23 -0.15 0.81 0.35 0.23 0.00 0.00 176.35 177.82 1wwu n THR 50 N -0.76 0.00 0.27 5.49 -2.24 -1.26 -3.58 114.28 112.19 1wwu n THR 50 Ca -0.02 -0.57 -0.18 0.00 -2.27 0.00 0.00 64.05 61.02 1wwu n THR 50 Cb 0.54 -1.61 -0.10 0.00 -2.10 0.00 0.00 70.33 67.06 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 -1.21 -1.23 0.86 3.38 0.00 -1.71 -2.13 103.07 101.02 1wwu h GLY 51 Ca -0.27 0.59 -0.09 0.00 0.00 0.00 0.00 47.33 47.56 1wwu h GLY 51 CO 0.19 -0.36 -0.21 -0.56 0.00 0.00 0.00 176.54 175.59 1wwu h PRO 52 N -0.97 0.54 -1.05 4.80 0.13 -1.83 -2.91 132.00 130.69 1wwu h PRO 52 Ca -0.05 -0.28 0.28 0.00 -0.87 0.00 0.00 66.00 65.07 1wwu h PRO 52 Cb 0.86 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.90 1wwu h PRO 52 CO -0.09 0.86 0.68 1.96 -0.23 0.00 0.00 178.00 181.18 1wwu h GLN 53 N 0.23 0.36 0.20 0.86 4.20 -1.91 0.14 115.11 119.18 1wwu h GLN 53 Ca 0.04 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wwu h GLN 53 Cb 0.76 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.46 1wwu h GLN 53 CO 0.05 0.24 -0.10 1.25 -0.67 0.00 0.00 178.83 179.60 1wwu h LEU 54 N 0.37 -0.23 -1.92 1.46 5.85 -1.33 -3.25 115.31 116.27 1wwu h LEU 54 Ca 0.61 -0.15 0.15 0.00 0.84 0.00 0.00 57.88 59.33 1wwu h LEU 54 Cb 1.57 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.64 1wwu h LEU 54 CO -0.30 0.29 0.52 -0.26 -0.34 0.00 0.00 178.44 178.35 1wwu h PHE 55 N -1.02 0.00 0.00 1.25 0.04 -1.17 0.42 116.94 116.46 1wwu h PHE 55 Ca -0.03 0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.70 1wwu h PHE 55 Cb 0.36 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.51 1wwu h PHE 55 CO 0.04 0.00 -0.21 0.77 -0.60 0.00 0.00 178.31 178.31 1wwu h SER 56 N 0.00 0.00 -2.85 2.17 0.02 -0.78 -3.43 113.55 108.67 1wwu h SER 56 Ca 0.24 0.00 -0.52 0.00 -0.84 0.00 0.00 61.79 60.67 1wwu h SER 56 Cb 1.28 0.00 0.06 0.00 0.14 0.00 0.00 62.40 63.89 1wwu h SER 56 CO -0.00 0.21 0.96 -0.76 -1.14 0.00 0.00 176.83 176.10 1wwu s LEU 57 N -8.27 4.36 0.00 5.07 1.43 0.15 -5.00 118.68 116.41 1wwu s LEU 57 Ca -0.03 2.85 0.01 0.00 -1.03 0.00 0.00 54.13 55.92 1wwu s LEU 57 Cb 0.15 -3.61 0.09 0.00 0.03 0.00 0.00 46.19 42.85 1wwu s LEU 57 CO 0.68 -0.93 0.64 -0.46 0.23 0.00 0.00 176.35 176.51 1wwu n ASN 58 N 3.54 1.01 0.10 2.29 6.94 -1.26 -4.81 115.26 123.07 1wwu n ASN 58 Ca 0.14 -1.82 -0.06 0.00 -0.02 0.00 0.00 54.58 52.82 1wwu n ASN 58 Cb 0.36 -0.40 -0.03 0.00 -2.36 0.00 0.00 39.78 37.35 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 -0.32 -0.88 -3.83 3.64 -1.98 0.19 116.57 113.39 1wwu h LYS 59 Ca -0.21 0.02 0.18 0.00 -1.27 0.00 0.00 60.65 59.37 1wwu h LYS 59 Cb 0.82 0.07 -0.11 0.00 -0.41 0.00 0.00 32.23 32.60 1wwu h LYS 59 CO 0.24 -0.21 0.42 1.05 -2.27 0.00 0.00 179.45 178.68 1wwu h GLU 60 N -0.33 0.51 0.42 1.90 4.11 -1.98 0.59 114.58 119.80 1wwu h GLU 60 Ca -0.02 -0.03 -0.02 0.00 0.07 0.00 0.00 59.36 59.36 1wwu h GLU 60 Cb 0.28 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 1wwu h GLU 60 CO -0.00 0.34 -0.25 0.93 0.07 0.00 0.00 179.01 180.09 1wwu h GLU 61 N 0.52 -0.61 -0.25 1.06 4.39 -1.88 -1.36 114.58 116.46 1wwu h GLU 61 Ca 0.51 0.04 0.01 0.00 0.34 0.00 0.00 59.36 60.27 1wwu h GLU 61 Cb 0.86 0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 29.63 1wwu h GLU 61 CO -0.44 -0.41 0.16 -0.07 -1.16 0.00 0.00 179.01 177.10 1wwu h LEU 62 N -0.63 0.24 -1.17 1.33 3.38 0.33 -0.22 115.31 118.56 1wwu h LEU 62 Ca -0.05 -0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.84 1wwu h LEU 62 Cb 0.52 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1wwu h LEU 62 CO 0.06 0.17 -0.34 0.11 0.09 0.00 0.00 178.44 178.52 1wwu h LYS 63 N 0.28 0.00 0.09 1.13 1.57 -0.40 0.49 116.57 119.72 1wwu h LYS 63 Ca 0.10 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.72 1wwu h LYS 63 Cb 0.04 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.36 1wwu h LYS 63 CO -0.02 0.34 -0.74 -0.22 -0.57 0.00 0.00 179.45 178.24 1wwu h LYS 64 N 0.00 0.18 -0.07 3.15 3.64 0.03 0.15 116.57 123.66 1wwu h LYS 64 Ca -0.00 -0.31 -0.24 0.00 -1.27 0.00 0.00 60.65 58.82 1wwu h LYS 64 Cb 0.75 0.12 0.01 0.00 -0.41 0.00 0.00 32.23 32.70 1wwu h LYS 64 CO 0.04 1.15 -0.92 -0.24 -2.27 0.00 0.00 179.45 177.21 1wwu h VAL 65 N -0.59 1.29 -0.17 2.00 3.04 -1.24 -3.20 116.25 117.38 1wwu h VAL 65 Ca -0.15 -2.14 0.00 0.00 -1.01 0.00 0.00 66.70 63.40 1wwu h VAL 65 Cb 1.46 2.21 0.00 0.00 -2.01 0.00 0.00 31.29 32.95 1wwu h VAL 65 CO 0.06 0.67 0.00 0.00 -1.01 0.00 0.00 177.57 177.29 1wwu n GLY 67 N 1.36 1.30 0.13 0.00 0.00 0.54 -2.02 105.19 106.49 1wwu n GLY 67 Ca 0.17 0.40 -0.22 0.00 0.00 0.00 0.00 46.02 46.38 1wwu n GLY 67 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1wwu h GLU 68 N 0.00 0.24 -0.83 1.61 4.81 -1.91 -3.35 114.58 115.15 1wwu h GLU 68 Ca 0.00 -0.40 0.22 0.00 -0.13 0.00 0.00 59.36 59.05 1wwu h GLU 68 Cb 0.00 0.15 -0.04 0.00 0.63 0.00 0.00 28.75 29.49 1wwu h GLU 68 CO 0.00 1.19 0.58 1.49 -0.73 0.00 0.00 179.01 181.55 1wwu h GLU 69 N -0.22 0.13 -0.76 1.92 4.57 -1.76 -1.28 114.58 117.17 1wwu h GLU 69 Ca -0.36 -0.01 0.17 0.00 -1.18 0.00 0.00 59.36 57.98 1wwu h GLU 69 Cb 1.83 -0.03 -0.11 0.00 -0.16 0.00 0.00 28.75 30.28 1wwu h GLU 69 CO 0.05 0.09 0.22 0.78 -1.18 0.00 0.00 179.01 178.96 1wwu h GLY 70 N 0.13 1.11 -0.34 1.92 0.00 -1.67 0.10 103.07 104.32 1wwu h GLY 70 Ca 0.41 -0.06 0.29 0.00 0.00 0.00 0.00 47.33 47.96 1wwu h GLY 70 CO -0.06 -0.20 0.58 -2.08 0.00 0.00 0.00 176.54 174.78 1wwu h VAL 71 N 0.30 0.41 0.16 4.60 2.07 -1.46 0.30 116.25 122.62 1wwu h VAL 71 Ca 0.44 -0.15 -0.34 0.00 0.82 0.00 0.00 66.70 67.47 1wwu h VAL 71 Cb 0.76 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.45 1wwu h VAL 71 CO -0.51 0.08 -1.72 -0.09 0.02 0.00 0.00 177.57 175.36 1wwu h ARG 72 N 0.45 0.33 -0.82 1.57 9.65 -1.08 -3.31 114.38 121.17 1wwu h ARG 72 Ca 0.69 -0.56 0.05 0.00 -1.10 0.00 0.00 59.98 59.06 1wwu h ARG 72 Cb 1.46 0.21 -0.05 0.00 -1.39 0.00 0.00 29.97 30.20 1wwu h ARG 72 CO -0.54 1.22 0.54 0.28 2.80 0.00 0.00 179.97 184.27 1wwu h VAL 73 N 0.09 1.08 -0.58 0.20 2.07 0.11 -1.95 116.25 117.26 1wwu h VAL 73 Ca -0.32 -0.33 -0.07 0.00 0.82 0.00 0.00 66.70 66.80 1wwu h VAL 73 Cb 2.07 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 31.86 1wwu h VAL 73 CO 0.16 0.17 0.10 0.22 0.02 0.00 0.00 177.57 178.24 1wwu h TYR 74 N 0.95 1.02 -0.02 1.57 3.20 -0.64 0.20 116.97 123.25 1wwu h TYR 74 Ca 0.34 -0.14 -0.00 0.00 3.14 0.00 0.00 58.73 62.07 1wwu h TYR 74 Cb 0.14 -0.28 -0.00 0.00 1.54 0.00 0.00 36.73 38.13 1wwu h TYR 74 CO -0.00 0.89 -0.00 1.03 -1.64 0.00 0.00 178.16 178.44 1wwu h SER 75 N 0.86 0.02 0.13 -2.11 0.87 -1.45 -1.05 113.55 110.82 1wwu h SER 75 Ca 0.18 -0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.42 1wwu h SER 75 Cb 0.41 -0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.36 1wwu h SER 75 CO 0.01 0.03 -1.65 1.56 -0.53 0.00 0.00 176.83 176.26 1wwu h GLN 76 N 0.03 0.27 0.13 2.24 1.08 -1.15 -3.27 115.11 114.44 1wwu h GLN 76 Ca 0.01 -0.46 0.01 0.00 -1.45 0.00 0.00 58.65 56.76 1wwu h GLN 76 Cb 0.02 0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.60 1wwu h GLN 76 CO 0.00 1.22 -0.18 -0.07 -0.95 0.00 0.00 178.83 178.84 1wwu h LEU 77 N -0.16 -0.51 -0.78 1.46 3.38 -0.31 -2.11 115.31 116.28 1wwu h LEU 77 Ca -0.35 0.06 0.08 0.00 0.09 0.00 0.00 57.88 57.76 1wwu h LEU 77 Cb 1.88 0.19 -0.07 0.00 0.09 0.00 0.00 40.66 42.75 1wwu h LEU 77 CO 0.07 -0.27 0.45 0.00 0.09 0.00 0.00 178.44 178.78 1wwu h THR 78 N -0.37 0.93 -0.94 0.22 1.03 -1.38 -1.14 112.91 111.26 1wwu h THR 78 Ca 0.02 -0.26 0.07 0.00 -0.01 0.00 0.00 66.41 66.23 1wwu h THR 78 Cb 0.38 0.09 -0.06 0.00 -1.07 0.00 0.00 68.15 67.48 1wwu h THR 78 CO -0.09 0.14 0.61 0.24 -0.01 0.00 0.00 175.52 176.41 1wwu h MET 79 N 0.77 1.02 -0.29 0.00 2.86 -1.50 -2.15 114.93 115.63 1wwu h MET 79 Ca 0.37 -0.06 -0.03 0.00 -2.06 0.00 0.00 59.70 57.92 1wwu h MET 79 Cb 0.30 -0.23 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 1wwu h MET 79 CO -0.23 0.67 0.08 0.37 1.06 0.00 0.00 176.91 178.87 1wwu h GLN 80 N 1.05 0.46 -0.18 1.72 5.75 -0.56 -2.62 115.11 120.73 1wwu h GLN 80 Ca 0.41 -0.11 0.05 0.00 -0.15 0.00 0.00 58.65 58.86 1wwu h GLN 80 Cb 0.24 -0.06 -0.07 0.00 1.07 0.00 0.00 27.48 28.66 1wwu h GLN 80 CO -0.17 0.53 -0.36 0.87 -2.65 0.00 0.00 178.83 177.05 1wwu h LYS 81 N 0.31 -0.39 -0.86 1.69 1.57 -0.94 -0.89 116.57 117.06 1wwu h LYS 81 Ca 0.09 0.03 0.11 0.00 -1.87 0.00 0.00 60.65 59.01 1wwu h LYS 81 Cb 0.27 0.09 -0.08 0.00 0.08 0.00 0.00 32.23 32.59 1wwu h LYS 81 CO -0.00 -0.26 0.50 0.00 -0.57 0.00 0.00 179.45 179.11 1wwu h ALA 82 N 0.35 1.25 -1.00 3.86 0.00 -1.47 -0.33 119.26 121.93 1wwu h ALA 82 Ca 0.10 0.04 0.07 0.00 0.00 0.00 0.00 54.91 55.12 1wwu h ALA 82 Cb 0.58 -0.13 -0.07 0.00 0.00 0.00 0.00 17.79 18.17 1wwu h ALA 82 CO -0.41 0.10 0.64 0.35 0.00 0.00 0.00 179.25 179.94 1wwu h PHE 83 N 0.81 1.19 -0.15 0.00 3.57 -0.81 -1.66 116.94 119.89 1wwu h PHE 83 Ca 0.42 0.03 -0.18 0.00 3.53 0.00 0.00 57.97 61.77 1wwu h PHE 83 Cb 0.42 -0.39 0.01 0.00 2.79 0.00 0.00 35.95 38.78 1wwu h PHE 83 CO -0.05 0.61 -0.62 -0.07 -2.23 0.00 0.00 178.31 175.95 1wwu h LEU 84 N 1.16 0.80 -1.83 0.59 3.38 -0.16 -3.13 115.31 116.11 1wwu h LEU 84 Ca 0.43 -0.62 0.06 0.00 0.09 0.00 0.00 57.88 57.85 1wwu h LEU 84 Cb 0.19 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1wwu h LEU 84 CO -0.17 1.29 0.25 -0.33 0.09 0.00 0.00 178.44 179.56 1wwu h GLU 85 N 0.36 0.20 -1.09 1.13 4.39 -0.53 -1.30 114.58 117.74 1wwu h GLU 85 Ca -0.04 -0.01 -0.61 0.00 0.34 0.00 0.00 59.36 59.04 1wwu h GLU 85 Cb 1.25 -0.04 -0.26 0.00 -0.10 0.00 0.00 28.75 29.59 1wwu h GLU 85 CO 0.13 0.13 0.80 0.36 -1.16 0.00 0.00 179.01 179.27 1wwu n LYS 86 N -4.47 2.53 -3.50 2.33 2.85 -0.68 -4.96 118.16 112.26 1wwu n LYS 86 Ca 0.05 -2.98 -0.19 0.00 -1.05 0.00 0.00 58.31 54.14 1wwu n LYS 86 Cb 0.29 -2.17 -0.01 0.00 -0.65 0.00 0.00 35.03 32.49 1wwu n LYS 86 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 177.40 176.70 1wwu s GLN 87 N -3.46 2.97 -1.12 -1.58 -0.21 -0.49 -4.58 119.66 111.18 1wwu s GLN 87 Ca 0.59 -1.13 -0.05 0.00 0.02 0.00 0.00 55.36 54.79 1wwu s GLN 87 Cb 0.46 -2.71 0.01 0.00 1.00 0.00 0.00 33.01 31.76 1wwu s GLN 87 CO -0.01 0.02 0.97 0.94 -2.12 0.00 0.00 175.29 175.09 1wwu n GLN 88 N -1.60 -6.48 0.19 2.91 -0.06 -1.26 -4.93 117.38 106.15 1wwu n GLN 88 Ca 0.01 0.71 -0.14 0.00 -2.00 0.00 0.00 57.00 55.58 1wwu n GLN 88 Cb 0.59 -5.39 -0.07 0.00 -4.06 0.00 0.00 30.24 21.30 1wwu n GLN 88 CO 0.00 0.00 0.00 1.03 -0.20 0.00 0.00 177.06 177.89 1wwu h SER 89 N -2.11 -0.58 0.00 1.69 0.87 -1.81 -3.49 113.55 108.12 1wwu h SER 89 Ca -0.49 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.11 1wwu h SER 89 Cb 1.31 0.19 0.00 0.00 -0.44 0.00 0.00 62.40 63.46 1wwu h SER 89 CO 0.46 -0.35 0.00 0.61 -0.53 0.00 0.00 176.83 177.03 1wwu n GLY 90 N -1.35 -0.14 0.00 5.77 0.00 -1.26 -4.89 105.19 103.32 1wwu n GLY 90 Ca -0.09 0.09 0.11 0.00 0.00 0.00 0.00 46.02 46.13 1wwu n GLY 90 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wwu n SER 91 N 0.00 0.00 -4.20 1.61 3.41 -1.26 -4.58 113.62 108.59 1wwu n SER 91 Ca 0.00 -0.56 -0.34 0.00 -0.26 0.00 0.00 58.87 57.72 1wwu n SER 91 Cb 0.00 -0.05 -0.15 0.00 -0.26 0.00 0.00 64.21 63.75 1wwu n SER 91 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1wwu s GLU 92 N -2.10 3.15 0.14 4.33 2.12 -1.26 -5.10 118.70 119.98 1wwu s GLU 92 Ca 0.30 -0.75 -0.22 0.00 0.36 0.00 0.00 54.97 54.67 1wwu s GLU 92 Cb 0.15 -2.73 0.06 0.00 0.26 0.00 0.00 34.13 31.86 1wwu s GLU 92 CO 0.26 -0.18 0.55 -0.48 -0.54 0.00 0.00 175.26 174.87 1wwu s LEU 93 N 1.31 -0.33 0.23 2.70 0.05 -1.26 -4.40 118.68 116.98 1wwu s LEU 93 Ca 0.04 -0.05 0.08 0.00 0.05 0.00 0.00 54.13 54.25 1wwu s LEU 93 Cb -0.14 2.40 -0.04 0.00 -2.05 0.00 0.00 46.19 46.37 1wwu s LEU 93 CO -0.08 -0.92 0.10 -0.55 -0.55 0.00 0.00 176.35 174.34 1wwu s SER 94 N -2.69 5.12 0.51 1.48 0.15 -1.26 -5.03 113.70 111.98 1wwu s SER 94 Ca 0.01 -0.37 0.00 0.00 0.70 0.00 0.00 55.95 56.29 1wwu s SER 94 Cb -0.00 -1.19 0.00 0.00 -1.71 0.00 0.00 66.02 63.12 1wwu s SER 94 CO -0.12 0.01 0.00 0.61 1.20 0.00 0.00 173.24 174.94 1wwu n GLY 95 N -0.81 -0.74 3.77 9.45 0.00 -1.26 -4.85 105.19 110.76 1wwu n GLY 95 Ca -0.08 -1.12 -0.33 0.00 0.00 0.00 0.00 46.02 44.49 1wwu n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wwu s PRO 96 N 0.00 2.72 -0.38 1.61 0.04 -1.26 -4.99 135.00 132.75 1wwu s PRO 96 Ca 0.00 1.36 0.05 0.00 0.04 0.00 0.00 61.00 62.45 1wwu s PRO 96 Cb 0.00 -1.94 0.45 0.00 0.04 0.00 0.00 34.50 33.04 1wwu s PRO 96 CO 0.00 -1.30 1.29 -1.13 0.04 0.00 0.00 177.00 175.89 1wwu n SER 97 N -2.57 5.25 -4.77 6.66 3.41 -1.26 -5.03 113.62 115.30 1wwu n SER 97 Ca 0.10 -3.75 -0.38 0.00 -0.26 0.00 0.00 58.87 54.58 1wwu n SER 97 Cb 0.52 -0.45 -0.06 0.00 -0.26 0.00 0.00 64.21 63.96 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 -3.33 6.74 0.00 4.04 0.15 -1.26 -5.26 113.70 114.77 1wwu s SER 98 Ca 0.52 0.88 0.00 0.00 0.70 0.00 0.00 55.95 58.04 1wwu s SER 98 Cb 0.42 -2.27 0.00 0.00 -1.71 0.00 0.00 66.02 62.46 1wwu s SER 98 CO -0.03 0.15 0.06 0.61 1.20 0.00 0.00 173.24 175.24