#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wwu s SER 2 N 0.00 5.57 0.28 1.61 0.01 -1.26 -4.85 113.70 115.06 1wwu s SER 2 Ca 0.00 -0.12 -0.01 0.00 1.31 0.00 0.00 55.95 57.13 1wwu s SER 2 Cb 0.00 -2.54 0.63 0.00 0.21 0.00 0.00 66.02 64.31 1wwu s SER 2 CO 0.00 -2.23 1.62 -1.28 0.41 0.00 0.00 173.24 171.76 1wwu h SER 3 N 12.85 -0.28 0.00 2.44 0.87 -2.13 -3.45 113.55 123.86 1wwu h SER 3 Ca -0.19 0.22 0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1wwu h SER 3 Cb 1.10 0.37 0.00 0.00 -0.44 0.00 0.00 62.40 63.43 1wwu h SER 3 CO 1.25 -0.23 0.00 0.61 -0.53 0.00 0.00 176.83 177.93 1wwu n GLY 4 N -1.43 4.07 3.90 5.77 0.00 -1.26 -5.15 105.19 111.09 1wwu n GLY 4 Ca 0.19 -0.34 -0.33 0.00 0.00 0.00 0.00 46.02 45.54 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 0.00 6.36 0.01 1.61 0.15 -1.26 -5.11 113.70 115.46 1wwu s SER 5 Ca 0.00 0.35 0.06 0.00 0.70 0.00 0.00 55.95 57.05 1wwu s SER 5 Cb 0.00 -2.00 -0.02 0.00 -1.71 0.00 0.00 66.02 62.30 1wwu s SER 5 CO 0.00 0.27 -0.17 -0.55 1.20 0.00 0.00 173.24 173.98 1wwu s SER 6 N -1.91 2.04 0.00 5.45 0.15 -1.26 -5.05 113.70 113.12 1wwu s SER 6 Ca 0.27 -0.39 0.00 0.00 0.70 0.00 0.00 55.95 56.53 1wwu s SER 6 Cb -0.13 -0.19 0.00 0.00 -1.71 0.00 0.00 66.02 63.99 1wwu s SER 6 CO 0.18 0.16 0.00 0.61 1.20 0.00 0.00 173.24 175.39 1wwu n GLY 7 N 2.29 -2.61 0.50 9.45 0.00 -1.26 -5.06 105.19 108.51 1wwu n GLY 7 Ca -0.16 -0.99 0.00 0.00 0.00 0.00 0.00 46.02 44.87 1wwu n GLY 7 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 1wwu n PHE 8 N 0.14 0.00 -2.34 1.61 -1.74 -1.26 -4.86 117.46 109.02 1wwu n PHE 8 Ca 0.00 0.00 -0.15 0.00 -0.56 0.00 0.00 57.45 56.74 1wwu n PHE 8 Cb 0.00 0.05 0.03 0.00 1.52 0.00 0.00 39.48 41.08 1wwu n PHE 8 CO 0.00 0.00 0.00 -2.13 -0.56 0.00 0.00 176.76 174.07 1wwu n ARG 9 N -2.52 2.89 -1.77 3.97 3.00 -1.26 -5.05 116.66 115.92 1wwu n ARG 9 Ca 0.00 -3.93 -0.40 0.00 -0.00 0.00 0.00 57.85 53.52 1wwu n ARG 9 Cb 0.39 -2.02 -0.03 0.00 0.00 0.00 0.00 32.46 30.80 1wwu n ARG 9 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1wwu s VAL 10 N -4.32 3.19 -0.29 5.15 1.01 -1.26 -4.89 120.40 118.99 1wwu s VAL 10 Ca 0.42 0.17 -0.25 0.00 0.00 0.00 0.00 61.98 62.32 1wwu s VAL 10 Cb 0.38 -3.33 0.15 0.00 0.00 0.00 0.00 36.38 33.58 1wwu s VAL 10 CO 0.00 -0.26 1.19 -0.70 0.00 0.00 0.00 175.10 175.33 1wwu s GLU 11 N 6.78 0.33 -0.23 2.72 2.12 -1.26 -5.06 118.70 124.09 1wwu s GLU 11 Ca 0.89 0.39 0.02 0.00 0.36 0.00 0.00 54.97 56.63 1wwu s GLU 11 Cb -0.23 0.16 -0.15 0.00 0.26 0.00 0.00 34.13 34.16 1wwu s GLU 11 CO 0.30 -0.04 -0.19 -2.13 -0.54 0.00 0.00 175.26 172.66 1wwu n ARG 12 N 2.03 0.60 -3.59 4.30 0.63 -1.26 -5.05 116.66 114.31 1wwu n ARG 12 Ca -0.12 0.13 -0.13 0.00 -0.92 0.00 0.00 57.85 56.81 1wwu n ARG 12 Cb 0.56 -1.46 -0.05 0.00 0.45 0.00 0.00 32.46 31.96 1wwu n ARG 12 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 1wwu s SER 13 N -6.20 -0.40 -0.16 6.15 1.04 -1.26 -5.15 113.70 107.71 1wwu s SER 13 Ca -0.30 0.10 -0.15 0.00 0.48 0.00 0.00 55.95 56.08 1wwu s SER 13 Cb 0.08 0.48 -0.04 0.00 0.10 0.00 0.00 66.02 66.64 1wwu s SER 13 CO 0.54 -0.73 0.36 -1.58 0.98 0.00 0.00 173.24 172.81 1wwu s GLN 14 N -2.59 4.26 -0.03 4.02 0.74 -1.26 -5.05 119.66 119.75 1wwu s GLN 14 Ca -0.04 0.20 -0.30 0.00 0.05 0.00 0.00 55.36 55.26 1wwu s GLN 14 Cb -0.01 -3.45 -0.05 0.00 1.10 0.00 0.00 33.01 30.60 1wwu s GLN 14 CO -0.03 0.16 1.48 -1.25 -0.55 0.00 0.00 175.29 175.10 1wwu s PRO 15 N 0.68 4.24 -0.11 1.67 0.04 -1.26 -4.92 135.00 135.33 1wwu s PRO 15 Ca 0.19 2.02 -0.11 0.00 0.04 0.00 0.00 61.00 63.14 1wwu s PRO 15 Cb -0.14 -3.72 -0.27 0.00 0.04 0.00 0.00 34.50 30.42 1wwu s PRO 15 CO 0.06 -0.68 0.45 0.00 0.04 0.00 0.00 177.00 176.87 1wwu h ALA 16 N 8.40 0.30 -3.25 8.56 0.00 -2.03 -3.46 119.26 127.78 1wwu h ALA 16 Ca -0.37 -1.25 -0.45 0.00 0.00 0.00 0.00 54.91 52.83 1wwu h ALA 16 Cb 1.17 0.61 -0.38 0.00 0.00 0.00 0.00 17.79 19.19 1wwu h ALA 16 CO 0.93 1.08 -0.77 0.45 0.00 0.00 0.00 179.25 180.94 1wwu s SER 17 N -7.07 1.79 0.12 0.00 0.15 -1.26 -5.03 113.70 102.39 1wwu s SER 17 Ca -0.21 -0.19 -0.31 0.00 0.70 0.00 0.00 55.95 55.93 1wwu s SER 17 Cb 0.06 -0.48 -0.09 0.00 -1.71 0.00 0.00 66.02 63.80 1wwu s SER 17 CO 0.77 -0.21 1.57 -1.10 1.20 0.00 0.00 173.24 175.47 1wwu s GLN 18 N 1.95 4.23 -0.08 5.44 -1.52 -1.26 -4.94 119.66 123.48 1wwu s GLN 18 Ca 0.04 2.29 -0.30 0.00 -1.95 0.00 0.00 55.36 55.45 1wwu s GLN 18 Cb -0.13 -3.34 -0.04 0.00 -0.22 0.00 0.00 33.01 29.28 1wwu s GLN 18 CO -0.06 -0.63 1.51 -1.25 -0.25 0.00 0.00 175.29 174.62 1wwu s PRO 19 N 1.72 4.21 -0.16 2.91 0.04 -1.26 -4.88 135.00 137.58 1wwu s PRO 19 Ca 0.70 2.01 -0.02 0.00 0.04 0.00 0.00 61.00 63.74 1wwu s PRO 19 Cb -0.41 -3.86 -0.02 0.00 0.04 0.00 0.00 34.50 30.26 1wwu s PRO 19 CO 0.31 -0.77 -0.09 -1.17 0.04 0.00 0.00 177.00 175.33 1wwu s LEU 20 N 3.63 2.89 0.32 -3.56 0.20 -1.26 -5.01 118.68 115.90 1wwu s LEU 20 Ca 0.67 -0.29 0.06 0.00 0.69 0.00 0.00 54.13 55.25 1wwu s LEU 20 Cb -0.30 -1.68 -0.03 0.00 -0.43 0.00 0.00 46.19 43.75 1wwu s LEU 20 CO 0.25 0.12 0.24 0.42 -0.29 0.00 0.00 176.35 177.09 1wwu s THR 21 N 0.61 0.08 0.23 3.68 -4.23 -1.26 -4.96 115.64 109.79 1wwu s THR 21 Ca -0.05 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 58.58 1wwu s THR 21 Cb -0.15 -2.48 0.02 0.00 1.34 0.00 0.00 72.50 71.22 1wwu s THR 21 CO 0.03 0.00 1.64 1.88 -0.54 0.00 0.00 174.62 177.62 1wwu h TYR 22 N 2.15 0.00 0.00 3.99 0.05 -1.99 -2.72 116.97 118.45 1wwu h TYR 22 Ca -0.28 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.50 1wwu h TYR 22 Cb 1.24 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.98 1wwu h TYR 22 CO 1.51 0.56 0.00 -1.91 -1.05 0.00 0.00 178.16 177.27 1wwu n GLU 23 N -3.71 0.00 -2.68 4.88 4.07 -1.26 -4.30 120.64 117.65 1wwu n GLU 23 Ca -0.01 0.17 -0.41 0.00 -0.06 0.00 0.00 57.16 56.85 1wwu n GLU 23 Cb 0.59 -1.50 -0.04 0.00 -0.06 0.00 0.00 31.44 30.43 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 -2.99 7.45 0.22 4.31 0.01 -1.03 -4.96 113.70 116.71 1wwu s SER 24 Ca 0.09 1.86 0.00 0.00 1.31 0.00 0.00 55.95 59.21 1wwu s SER 24 Cb 0.12 -2.59 0.00 0.00 0.21 0.00 0.00 66.02 63.76 1wwu s SER 24 CO 0.35 -0.10 0.00 0.61 0.41 0.00 0.00 173.24 174.51 1wwu n GLY 25 N 2.21 0.40 0.27 3.44 0.00 -1.26 -0.20 105.19 110.06 1wwu n GLY 25 Ca 0.02 -1.85 0.17 0.00 0.00 0.00 0.00 46.02 44.37 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 -0.16 1.61 0.13 -1.85 -1.65 132.00 130.07 1wwu h PRO 26 Ca 0.00 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.95 1wwu h PRO 26 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 1wwu h PRO 26 CO 0.00 0.03 -0.65 0.22 -0.23 0.00 0.00 178.00 177.37 1wwu h ASP 27 N 0.00 0.67 0.13 1.44 1.82 -1.88 -3.17 116.42 115.43 1wwu h ASP 27 Ca -0.00 -0.40 -0.28 0.00 -0.39 0.00 0.00 57.03 55.96 1wwu h ASP 27 Cb 0.51 -0.20 0.00 0.00 0.68 0.00 0.00 39.33 40.33 1wwu h ASP 27 CO 0.00 1.15 -1.38 -0.33 -1.61 0.00 0.00 179.24 177.07 1wwu h GLU 28 N 0.43 0.27 -1.00 0.28 4.39 -1.88 -3.32 114.58 113.76 1wwu h GLU 28 Ca -0.01 -0.47 0.29 0.00 0.34 0.00 0.00 59.36 59.51 1wwu h GLU 28 Cb 1.22 0.17 -0.14 0.00 -0.10 0.00 0.00 28.75 29.91 1wwu h GLU 28 CO 0.12 1.22 0.58 0.28 -1.16 0.00 0.00 179.01 180.05 1wwu h VAL 29 N -0.26 0.39 -0.42 3.13 2.07 -1.40 0.47 116.25 120.23 1wwu h VAL 29 Ca -0.29 -0.15 -0.14 0.00 0.82 0.00 0.00 66.70 66.95 1wwu h VAL 29 Cb 1.79 -0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 1wwu h VAL 29 CO 0.09 0.08 -0.28 -0.09 0.02 0.00 0.00 177.57 177.39 1wwu h ARG 30 N 0.42 0.91 -0.35 1.57 2.43 -1.68 -3.11 114.38 114.57 1wwu h ARG 30 Ca 0.70 -0.41 -0.01 0.00 -0.81 0.00 0.00 59.98 59.45 1wwu h ARG 30 Cb 1.50 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 31.01 1wwu h ARG 30 CO -0.56 1.07 0.18 0.00 -1.51 0.00 0.00 179.97 179.15 1wwu h ALA 31 N 0.91 0.45 -0.99 2.80 0.00 -0.22 -2.28 119.26 119.92 1wwu h ALA 31 Ca 0.09 -0.09 0.15 0.00 0.00 0.00 0.00 54.91 55.06 1wwu h ALA 31 Cb 0.84 -0.14 -0.09 0.00 0.00 0.00 0.00 17.79 18.40 1wwu h ALA 31 CO 0.07 -0.01 0.62 2.35 0.00 0.00 0.00 179.25 182.28 1wwu h TRP 32 N 0.43 1.08 0.62 0.00 7.01 -1.17 -1.80 115.95 122.12 1wwu h TRP 32 Ca 0.12 0.03 -0.03 0.00 2.11 0.00 0.00 58.89 61.12 1wwu h TRP 32 Cb 0.09 -0.34 0.01 0.00 -2.10 0.00 0.00 29.16 26.82 1wwu h TRP 32 CO -0.02 0.35 -0.30 -0.07 -2.79 0.00 0.00 178.44 175.61 1wwu h LEU 33 N 0.87 -0.71 -1.20 0.65 3.38 -1.41 -3.13 115.31 113.77 1wwu h LEU 33 Ca 0.52 0.02 0.37 0.00 0.09 0.00 0.00 57.88 58.89 1wwu h LEU 33 Cb 0.68 0.18 -0.14 0.00 0.09 0.00 0.00 40.66 41.48 1wwu h LEU 33 CO -0.30 -0.35 0.69 -0.33 0.09 0.00 0.00 178.44 178.24 1wwu h GLU 34 N -1.16 0.20 -0.93 1.13 4.39 -1.11 0.87 114.58 117.97 1wwu h GLU 34 Ca -0.09 -0.01 0.08 0.00 0.34 0.00 0.00 59.36 59.68 1wwu h GLU 34 Cb 0.64 -0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 29.18 1wwu h GLU 34 CO 0.14 0.13 0.60 0.00 -1.16 0.00 0.00 179.01 178.72 1wwu h ALA 35 N 1.74 1.54 0.00 3.43 0.00 -1.28 -0.31 119.26 124.38 1wwu h ALA 35 Ca 0.76 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.59 1wwu h ALA 35 Cb 2.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 19.59 1wwu h ALA 35 CO -0.51 0.30 -0.34 0.87 0.00 0.00 0.00 179.25 179.56 1wwu h LYS 36 N 1.00 0.00 -4.61 0.00 1.79 0.75 -3.48 116.57 112.02 1wwu h LYS 36 Ca 0.42 0.00 -0.24 0.00 -2.18 0.00 0.00 60.65 58.64 1wwu h LYS 36 Cb 0.30 0.00 0.12 0.00 -1.58 0.00 0.00 32.23 31.07 1wwu h LYS 36 CO -0.17 0.34 -0.55 0.00 -1.08 0.00 0.00 179.45 177.99 1wwu n ALA 37 N -2.21 -1.39 -0.16 3.86 0.00 -0.13 -4.99 120.51 115.49 1wwu n ALA 37 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1wwu n ALA 37 Cb 0.59 -2.18 0.00 0.00 0.00 0.00 0.00 19.45 17.86 1wwu n ALA 37 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1wwu n PHE 38 N -3.40 0.00 -3.55 0.00 3.72 -1.26 -5.04 117.46 107.93 1wwu n PHE 38 Ca -0.18 0.00 -0.09 0.00 -0.05 0.00 0.00 57.45 57.12 1wwu n PHE 38 Cb 0.61 -0.42 -0.04 0.00 -0.94 0.00 0.00 39.48 38.70 1wwu n PHE 38 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 1wwu s SER 39 N -2.49 -0.36 0.00 4.37 1.04 -1.26 -5.02 113.70 109.98 1wwu s SER 39 Ca 0.00 0.22 0.15 0.00 0.48 0.00 0.00 55.95 56.80 1wwu s SER 39 Cb 0.00 0.33 0.76 0.00 0.10 0.00 0.00 66.02 67.21 1wwu s SER 39 CO 0.00 -0.45 1.40 -0.81 0.98 0.00 0.00 173.24 174.36 1wwu n PRO 40 N 0.29 0.23 -0.12 4.02 -0.04 -1.26 -2.27 135.00 135.85 1wwu n PRO 40 Ca -0.09 0.13 -0.26 0.00 -0.04 0.00 0.00 63.50 63.24 1wwu n PRO 40 Cb 0.59 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.45 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 -1.26 0.59 -0.02 0.54 0.63 -1.26 -3.86 116.66 112.02 1wwu n ARG 41 Ca 0.07 0.36 -0.02 0.00 -0.92 0.00 0.00 57.85 57.34 1wwu n ARG 41 Cb 0.11 -1.58 0.23 0.00 0.45 0.00 0.00 32.46 31.66 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 -0.91 1.23 -0.25 5.15 -0.00 -1.92 0.25 117.51 121.05 1wwu h ILE 42 Ca -0.57 -1.02 -0.03 0.00 -0.00 0.00 0.00 64.86 63.24 1wwu h ILE 42 Cb 1.54 1.08 -0.01 0.00 -0.00 0.00 0.00 36.82 39.43 1wwu h ILE 42 CO -0.32 0.34 0.06 0.58 -0.00 0.00 0.00 178.15 178.81 1wwu h VAL 43 N 0.53 1.21 0.00 0.16 2.07 -1.67 0.55 116.25 119.11 1wwu h VAL 43 Ca 0.10 -0.70 -0.18 0.00 0.82 0.00 0.00 66.70 66.74 1wwu h VAL 43 Cb 0.49 1.19 -0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1wwu h VAL 43 CO 0.03 0.23 -0.85 -0.33 0.02 0.00 0.00 177.57 176.67 1wwu h GLU 44 N 0.24 0.05 0.00 1.57 4.39 -1.63 1.62 114.58 120.81 1wwu h GLU 44 Ca 0.08 -0.06 -0.18 0.00 0.34 0.00 0.00 59.36 59.55 1wwu h GLU 44 Cb 0.28 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.93 1wwu h GLU 44 CO 0.00 0.86 -0.84 -0.91 -1.16 0.00 0.00 179.01 176.96 1wwu h ASN 45 N 0.03 0.00 -0.01 1.42 2.35 -0.39 -3.29 115.58 115.69 1wwu h ASN 45 Ca -0.02 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.73 1wwu h ASN 45 Cb 1.48 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.85 1wwu h ASN 45 CO 0.12 0.84 -0.30 0.18 -1.65 0.00 0.00 177.43 176.62 1wwu n LEU 46 N -3.43 1.16 -0.63 1.61 4.77 0.19 -4.43 117.00 116.24 1wwu n LEU 46 Ca -0.00 -0.71 0.05 0.00 -0.03 0.00 0.00 56.01 55.32 1wwu n LEU 46 Cb 0.83 0.00 0.14 0.00 -2.33 0.00 0.00 43.42 42.07 1wwu n LEU 46 CO 0.45 0.24 0.61 0.61 -1.33 0.00 0.00 177.39 177.97 1wwu n GLY 47 N 1.02 0.63 0.03 -0.72 0.00 0.55 -3.67 105.19 103.03 1wwu n GLY 47 Ca 0.04 -0.35 0.01 0.00 0.00 0.00 0.00 46.02 45.72 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 0.43 0.43 -2.61 -0.61 -6.64 -1.26 -4.39 119.36 104.71 1wwu n ILE 48 Ca 0.11 -0.46 -0.31 0.00 -1.77 0.00 0.00 62.75 60.32 1wwu n ILE 48 Cb 0.30 -0.19 -0.03 0.00 -1.44 0.00 0.00 39.64 38.28 1wwu n ILE 48 CO 0.00 0.00 0.00 -0.76 -1.77 0.00 0.00 176.55 174.02 1wwu s LEU 49 N -4.50 3.71 0.00 7.28 1.43 -1.24 -4.74 118.68 120.62 1wwu s LEU 49 Ca -0.06 1.31 -0.10 0.00 -1.03 0.00 0.00 54.13 54.25 1wwu s LEU 49 Cb 0.07 -4.22 0.13 0.00 0.03 0.00 0.00 46.19 42.20 1wwu s LEU 49 CO 0.61 -0.50 0.70 0.35 0.23 0.00 0.00 176.35 177.74 1wwu n THR 50 N -1.52 0.00 0.07 5.49 -2.24 -1.26 -3.99 114.28 110.83 1wwu n THR 50 Ca 0.04 -0.48 -0.15 0.00 -2.27 0.00 0.00 64.05 61.20 1wwu n THR 50 Cb 0.54 -1.60 -0.08 0.00 -2.10 0.00 0.00 70.33 67.09 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 -1.13 -0.96 0.51 3.38 0.00 -0.76 -1.88 103.07 102.24 1wwu h GLY 51 Ca -0.23 0.58 -0.00 0.00 0.00 0.00 0.00 47.33 47.68 1wwu h GLY 51 CO 0.16 -0.25 -0.02 -0.56 0.00 0.00 0.00 176.54 175.87 1wwu h PRO 52 N -0.65 -0.06 -1.10 4.80 0.13 -1.82 -2.95 132.00 130.36 1wwu h PRO 52 Ca 0.03 0.00 0.38 0.00 -0.87 0.00 0.00 66.00 65.54 1wwu h PRO 52 Cb 0.70 0.01 -0.15 0.00 0.13 0.00 0.00 31.00 31.70 1wwu h PRO 52 CO -0.32 0.41 0.65 1.96 -0.23 0.00 0.00 178.00 180.47 1wwu h GLN 53 N -0.55 0.18 0.36 0.86 4.20 -1.90 0.38 115.11 118.63 1wwu h GLN 53 Ca -0.01 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 1wwu h GLN 53 Cb 0.49 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1wwu h GLN 53 CO 0.01 0.12 -0.17 1.25 -0.67 0.00 0.00 178.83 179.36 1wwu h LEU 54 N 0.18 -0.41 -1.99 1.46 5.85 -1.33 -3.21 115.31 115.86 1wwu h LEU 54 Ca 0.78 -0.05 0.17 0.00 0.84 0.00 0.00 57.88 59.62 1wwu h LEU 54 Cb 2.07 0.11 -0.02 0.00 0.37 0.00 0.00 40.66 43.18 1wwu h LEU 54 CO -0.57 0.04 0.48 -0.26 -0.34 0.00 0.00 178.44 177.79 1wwu h PHE 55 N -1.09 0.00 -0.00 1.25 0.04 -0.94 0.28 116.94 116.48 1wwu h PHE 55 Ca -0.05 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.72 1wwu h PHE 55 Cb 0.44 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.59 1wwu h PHE 55 CO 0.02 0.00 0.01 0.77 -0.60 0.00 0.00 178.31 178.50 1wwu h SER 56 N 0.00 0.00 -2.92 2.17 0.02 -0.33 -3.41 113.55 109.09 1wwu h SER 56 Ca 0.28 0.00 -0.56 0.00 -0.84 0.00 0.00 61.79 60.66 1wwu h SER 56 Cb 1.23 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.74 1wwu h SER 56 CO -0.00 0.00 0.87 -0.76 -1.14 0.00 0.00 176.83 175.80 1wwu s LEU 57 N -7.30 4.22 0.53 5.07 1.43 0.99 -5.02 118.68 118.60 1wwu s LEU 57 Ca -0.05 1.79 -0.04 0.00 -1.03 0.00 0.00 54.13 54.81 1wwu s LEU 57 Cb 0.15 -3.54 0.00 0.00 0.03 0.00 0.00 46.19 42.82 1wwu s LEU 57 CO 0.51 -0.74 0.82 0.54 0.23 0.00 0.00 176.35 177.71 1wwu s ASN 58 N 1.99 5.74 0.13 2.29 2.20 -1.26 -4.65 114.94 121.37 1wwu s ASN 58 Ca 0.57 0.60 -0.23 0.00 -0.94 0.00 0.00 52.86 52.86 1wwu s ASN 58 Cb -0.24 -1.70 -0.03 0.00 -2.00 0.00 0.00 41.25 37.28 1wwu s ASN 58 CO 0.18 -0.90 1.22 1.17 -2.94 0.00 0.00 177.10 175.83 1wwu n LYS 59 N -2.39 -0.33 -0.28 3.55 4.81 -1.26 0.14 118.16 122.41 1wwu n LYS 59 Ca 0.03 1.19 0.03 0.00 -0.87 0.00 0.00 58.31 58.70 1wwu n LYS 59 Cb 0.57 -1.76 0.17 0.00 0.02 0.00 0.00 35.03 34.03 1wwu n LYS 59 CO 0.00 0.00 0.00 1.05 1.17 0.00 0.00 177.40 179.62 1wwu h GLU 60 N 0.00 0.67 0.85 1.64 4.11 -1.98 -1.05 114.58 118.81 1wwu h GLU 60 Ca 0.14 -0.04 -0.04 0.00 0.07 0.00 0.00 59.36 59.49 1wwu h GLU 60 Cb 0.34 -0.15 0.01 0.00 0.50 0.00 0.00 28.75 29.45 1wwu h GLU 60 CO -0.75 0.44 -0.41 0.93 0.07 0.00 0.00 179.01 179.30 1wwu h GLU 61 N 0.69 -1.09 -0.60 1.06 4.39 0.93 0.19 114.58 120.14 1wwu h GLU 61 Ca 0.39 0.07 0.12 0.00 0.34 0.00 0.00 59.36 60.29 1wwu h GLU 61 Cb 0.42 0.25 -0.11 0.00 -0.10 0.00 0.00 28.75 29.21 1wwu h GLU 61 CO -0.28 -0.72 -0.12 -0.07 -1.16 0.00 0.00 179.01 176.66 1wwu h LEU 62 N -1.23 -0.51 -1.67 1.33 3.38 -0.18 0.42 115.31 116.85 1wwu h LEU 62 Ca -0.12 0.18 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 1wwu h LEU 62 Cb 0.88 0.36 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 1wwu h LEU 62 CO 0.19 -0.19 -0.19 0.11 0.09 0.00 0.00 178.44 178.45 1wwu h LYS 63 N 0.02 0.00 -0.99 1.13 1.57 -1.14 0.71 116.57 117.86 1wwu h LYS 63 Ca 0.29 0.00 0.15 0.00 -1.87 0.00 0.00 60.65 59.22 1wwu h LYS 63 Cb 0.46 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.68 1wwu h LYS 63 CO -0.60 0.19 0.62 -0.22 -0.57 0.00 0.00 179.45 178.87 1wwu h LYS 64 N 0.00 0.85 0.00 3.15 3.64 0.20 0.44 116.57 124.84 1wwu h LYS 64 Ca -0.00 -0.05 -0.25 0.00 -1.27 0.00 0.00 60.65 59.07 1wwu h LYS 64 Cb 0.38 -0.19 -0.04 0.00 -0.41 0.00 0.00 32.23 31.98 1wwu h LYS 64 CO 0.02 0.56 -1.82 0.28 -2.27 0.00 0.00 179.45 176.22 1wwu n VAL 65 N -4.66 1.48 -0.11 2.00 0.31 -1.01 -4.61 118.33 111.73 1wwu n VAL 65 Ca 0.20 -0.14 -0.07 0.00 -0.01 0.00 0.00 64.34 64.32 1wwu n VAL 65 Cb 0.45 -2.07 0.01 0.00 -0.91 0.00 0.00 33.84 31.33 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 -1.21 1.10 0.12 0.00 0.00 0.15 -4.23 105.19 101.13 1wwu n GLY 67 Ca 0.01 -0.59 -0.22 0.00 0.00 0.00 0.00 46.02 45.22 1wwu n GLY 67 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wwu n GLU 68 N 0.00 0.65 -0.33 1.61 1.02 -1.26 -4.30 120.64 118.03 1wwu n GLU 68 Ca 0.00 0.41 -0.01 0.00 -0.02 0.00 0.00 57.16 57.53 1wwu n GLU 68 Cb 0.00 -1.70 0.11 0.00 -0.02 0.00 0.00 31.44 29.84 1wwu n GLU 68 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1wwu h GLU 69 N -0.53 1.09 -1.17 3.49 4.57 -1.97 -2.18 114.58 117.87 1wwu h GLU 69 Ca -0.42 -0.07 0.35 0.00 -1.18 0.00 0.00 59.36 58.04 1wwu h GLU 69 Cb 1.65 -0.25 -0.11 0.00 -0.16 0.00 0.00 28.75 29.88 1wwu h GLU 69 CO -0.11 0.72 0.76 0.78 -1.18 0.00 0.00 179.01 179.98 1wwu h GLY 70 N 1.12 1.25 -0.04 1.92 0.00 -1.79 0.20 103.07 105.73 1wwu h GLY 70 Ca 0.35 -0.16 0.18 0.00 0.00 0.00 0.00 47.33 47.70 1wwu h GLY 70 CO -0.12 -0.27 0.32 -2.08 0.00 0.00 0.00 176.54 174.40 1wwu h VAL 71 N 0.23 0.56 -0.00 4.60 2.07 -1.60 -0.73 116.25 121.38 1wwu h VAL 71 Ca 0.71 -0.14 -0.10 0.00 0.82 0.00 0.00 66.70 67.98 1wwu h VAL 71 Cb 2.04 0.11 0.01 0.00 -1.52 0.00 0.00 31.29 31.93 1wwu h VAL 71 CO -0.36 0.07 -0.41 0.03 0.02 0.00 0.00 177.57 176.93 1wwu h ARG 72 N 0.41 0.28 -0.85 1.57 -0.00 -0.79 -3.23 114.38 111.78 1wwu h ARG 72 Ca 0.48 -0.30 0.20 0.00 -0.50 0.00 0.00 59.98 59.86 1wwu h ARG 72 Cb 0.82 0.08 -0.12 0.00 0.00 0.00 0.00 29.97 30.75 1wwu h ARG 72 CO -0.48 1.00 0.30 0.28 0.00 0.00 0.00 179.97 181.08 1wwu h VAL 73 N -0.33 0.47 -0.86 2.04 2.07 -0.98 0.26 116.25 118.91 1wwu h VAL 73 Ca -0.05 -0.12 -0.03 0.00 0.82 0.00 0.00 66.70 67.33 1wwu h VAL 73 Cb 1.15 0.10 -0.04 0.00 -1.52 0.00 0.00 31.29 30.98 1wwu h VAL 73 CO 0.08 0.06 0.43 0.22 0.02 0.00 0.00 177.57 178.38 1wwu h TYR 74 N 0.34 1.22 -0.46 1.57 3.20 -1.24 0.12 116.97 121.72 1wwu h TYR 74 Ca 0.51 -0.05 -0.08 0.00 3.14 0.00 0.00 58.73 62.25 1wwu h TYR 74 Cb 0.95 -0.38 -0.02 0.00 1.54 0.00 0.00 36.73 38.83 1wwu h TYR 74 CO -0.20 0.87 -0.03 1.03 -1.64 0.00 0.00 178.16 178.19 1wwu h SER 75 N 1.21 0.82 0.33 -2.11 0.87 -0.60 -3.14 113.55 110.95 1wwu h SER 75 Ca 0.30 -0.32 -0.02 0.00 -1.23 0.00 0.00 61.79 60.52 1wwu h SER 75 Cb 0.10 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 61.84 1wwu h SER 75 CO -0.04 0.95 -0.16 1.56 -0.53 0.00 0.00 176.83 178.61 1wwu h GLN 76 N 0.68 -0.43 -0.79 2.24 1.08 -0.74 -3.27 115.11 113.87 1wwu h GLN 76 Ca 0.13 0.03 0.12 0.00 -1.45 0.00 0.00 58.65 57.48 1wwu h GLN 76 Cb 0.54 0.10 -0.13 0.00 -0.05 0.00 0.00 27.48 27.94 1wwu h GLN 76 CO 0.03 -0.10 -0.30 1.28 -0.95 0.00 0.00 178.83 178.78 1wwu n LEU 77 N -5.11 -0.50 -0.15 1.46 4.77 0.40 0.61 117.00 118.48 1wwu n LEU 77 Ca -0.09 1.38 -0.06 0.00 -0.03 0.00 0.00 56.01 57.21 1wwu n LEU 77 Cb 0.27 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 41.05 1wwu n LEU 77 CO 0.27 -1.24 0.66 0.71 -1.33 0.00 0.00 177.39 176.46 1wwu h THR 78 N 0.00 0.26 -1.74 -5.08 1.35 -1.60 0.32 112.91 106.42 1wwu h THR 78 Ca 0.28 0.00 0.51 0.00 -0.55 0.00 0.00 66.41 66.65 1wwu h THR 78 Cb 0.48 0.26 -0.08 0.00 -1.73 0.00 0.00 68.15 67.08 1wwu h THR 78 CO -0.78 0.00 1.24 0.24 -0.25 0.00 0.00 175.52 175.96 1wwu h MET 79 N -0.18 0.01 0.01 4.72 2.86 0.11 0.34 114.93 122.80 1wwu h MET 79 Ca 0.21 -0.00 -0.27 0.00 -2.06 0.00 0.00 59.70 57.57 1wwu h MET 79 Cb 0.52 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.14 1wwu h MET 79 CO -0.57 0.01 -1.50 0.94 1.06 0.00 0.00 176.91 176.84 1wwu n GLN 80 N -4.10 0.59 -0.01 1.72 -0.06 0.93 -3.76 117.38 112.69 1wwu n GLN 80 Ca 0.40 0.50 -0.09 0.00 -2.00 0.00 0.00 57.00 55.82 1wwu n GLN 80 Cb 1.80 -1.71 -0.03 0.00 -4.06 0.00 0.00 30.24 26.24 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 -0.88 -0.21 -0.85 3.69 1.57 0.13 -1.02 116.57 119.00 1wwu h LYS 81 Ca -0.40 0.01 0.11 0.00 -1.87 0.00 0.00 60.65 58.50 1wwu h LYS 81 Cb 1.42 0.05 -0.06 0.00 0.08 0.00 0.00 32.23 33.72 1wwu h LYS 81 CO -0.20 -0.14 0.55 0.00 -0.57 0.00 0.00 179.45 179.09 1wwu h ALA 82 N 0.83 1.74 -0.30 3.86 0.00 -0.69 -1.66 119.26 123.03 1wwu h ALA 82 Ca 0.11 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1wwu h ALA 82 Cb 0.38 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1wwu h ALA 82 CO -0.28 0.07 0.14 0.35 0.00 0.00 0.00 179.25 179.53 1wwu h PHE 83 N 0.77 0.45 -0.46 0.00 3.57 -1.31 -2.96 116.94 116.99 1wwu h PHE 83 Ca 0.40 -0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.88 1wwu h PHE 83 Cb 0.50 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 39.08 1wwu h PHE 83 CO -0.00 0.41 0.30 -0.07 -2.23 0.00 0.00 178.31 176.71 1wwu h LEU 84 N 0.35 0.50 -0.99 0.59 3.38 -0.43 -2.27 115.31 116.45 1wwu h LEU 84 Ca 0.10 -0.01 0.26 0.00 0.09 0.00 0.00 57.88 58.32 1wwu h LEU 84 Cb 0.14 -0.12 -0.13 0.00 0.09 0.00 0.00 40.66 40.64 1wwu h LEU 84 CO -0.01 0.36 0.56 -0.33 0.09 0.00 0.00 178.44 179.11 1wwu h GLU 85 N 0.60 0.49 -0.01 1.13 4.39 -1.22 -0.36 114.58 119.60 1wwu h GLU 85 Ca 0.17 -0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.84 1wwu h GLU 85 Cb -0.05 -0.11 -0.00 0.00 -0.10 0.00 0.00 28.75 28.49 1wwu h GLU 85 CO -0.05 0.32 -0.00 0.87 -1.16 0.00 0.00 179.01 178.99 1wwu h LYS 86 N 0.50 0.01 -6.12 2.33 1.57 -1.34 -3.37 116.57 110.16 1wwu h LYS 86 Ca 0.65 -0.01 -0.77 0.00 -1.87 0.00 0.00 60.65 58.66 1wwu h LYS 86 Cb 1.28 -0.00 0.03 0.00 0.08 0.00 0.00 32.23 33.62 1wwu h LYS 86 CO -0.51 0.41 0.65 1.04 -0.57 0.00 0.00 179.45 180.47 1wwu n GLN 87 N -4.89 0.74 -4.06 3.15 6.02 -0.15 -0.05 117.38 118.14 1wwu n GLN 87 Ca -0.08 0.27 -0.31 0.00 -0.01 0.00 0.00 57.00 56.87 1wwu n GLN 87 Cb 0.21 -1.88 -0.01 0.00 1.02 0.00 0.00 30.24 29.58 1wwu n GLN 87 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1wwu n GLN 88 N 3.97 -3.63 -1.37 -1.09 6.02 -1.26 -4.81 117.38 115.21 1wwu n GLN 88 Ca 0.25 0.43 -0.43 0.00 -0.01 0.00 0.00 57.00 57.24 1wwu n GLN 88 Cb 0.09 -4.93 -0.00 0.00 1.02 0.00 0.00 30.24 26.41 1wwu n GLN 88 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92 1wwu n SER 89 N -2.82 -1.84 -2.16 1.08 3.41 0.93 -4.77 113.62 107.45 1wwu n SER 89 Ca -0.09 0.90 -0.17 0.00 -0.26 0.00 0.00 58.87 59.26 1wwu n SER 89 Cb 0.58 -0.98 -0.14 0.00 -0.26 0.00 0.00 64.21 63.41 1wwu n SER 89 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 90 N 2.07 3.40 3.34 5.00 0.00 -1.26 -4.84 105.19 112.91 1wwu n GLY 90 Ca 0.12 -1.41 -0.10 0.00 0.00 0.00 0.00 46.02 44.64 1wwu n GLY 90 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwu s SER 91 N 1.54 0.04 0.42 1.61 0.01 -1.26 -5.14 113.70 110.91 1wwu s SER 91 Ca 0.65 -0.87 -0.26 0.00 1.31 0.00 0.00 55.95 56.77 1wwu s SER 91 Cb 0.33 0.44 -0.10 0.00 0.21 0.00 0.00 66.02 66.91 1wwu s SER 91 CO -0.06 -0.90 1.41 1.21 0.41 0.00 0.00 173.24 175.31 1wwu n GLU 92 N -0.22 2.30 0.04 12.44 2.13 -1.26 -4.94 120.64 131.12 1wwu n GLU 92 Ca -0.07 0.81 0.00 0.00 0.66 0.00 0.00 57.16 58.56 1wwu n GLU 92 Cb 0.63 -2.57 0.00 0.00 0.27 0.00 0.00 31.44 29.76 1wwu n GLU 92 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 1wwu n LEU 93 N 0.12 0.66 -3.54 4.31 7.94 -1.26 -5.01 117.00 120.23 1wwu n LEU 93 Ca 0.04 0.10 -0.25 0.00 -1.11 0.00 0.00 56.01 54.79 1wwu n LEU 93 Cb 0.40 -0.19 -0.01 0.00 0.53 0.00 0.00 43.42 44.15 1wwu n LEU 93 CO 0.61 -0.50 -0.04 -1.20 -1.11 0.00 0.00 177.39 175.15 1wwu n SER 94 N -3.31 -3.40 -4.10 1.96 7.64 -1.26 -4.89 113.62 106.26 1wwu n SER 94 Ca 0.00 -0.50 -0.36 0.00 1.01 0.00 0.00 58.87 59.02 1wwu n SER 94 Cb 0.17 -2.83 -0.08 0.00 -1.01 0.00 0.00 64.21 60.47 1wwu n SER 94 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wwu s GLY 95 N -2.81 2.90 -0.78 0.23 0.00 -1.26 -5.03 107.32 100.57 1wwu s GLY 95 Ca 0.47 -3.67 -0.25 0.00 0.00 0.00 0.00 44.72 41.26 1wwu s GLY 95 CO 0.57 1.16 1.91 2.56 0.00 0.00 0.00 173.10 179.31 1wwu s PRO 96 N -0.97 2.58 0.02 2.90 0.04 -1.26 -4.90 135.00 133.40 1wwu s PRO 96 Ca 0.24 0.08 -0.23 0.00 0.04 0.00 0.00 61.00 61.13 1wwu s PRO 96 Cb -0.11 -4.79 0.05 0.00 0.04 0.00 0.00 34.50 29.69 1wwu s PRO 96 CO -0.10 -3.12 0.52 -1.54 0.04 0.00 0.00 177.00 172.80 1wwu s SER 97 N 8.07 -0.44 0.05 6.66 1.04 -1.26 -5.07 113.70 122.75 1wwu s SER 97 Ca 0.69 0.26 -0.28 0.00 0.48 0.00 0.00 55.95 57.10 1wwu s SER 97 Cb -0.09 0.47 -0.17 0.00 0.10 0.00 0.00 66.02 66.33 1wwu s SER 97 CO 0.08 -0.65 1.48 0.28 0.98 0.00 0.00 173.24 175.40 1wwu h SER 98 N 3.00 -0.44 0.00 7.02 0.02 -2.08 -3.55 113.55 117.51 1wwu h SER 98 Ca -0.30 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.58 1wwu h SER 98 Cb 1.19 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.85 1wwu h SER 98 CO 0.41 -0.20 0.00 0.61 -1.14 0.00 0.00 176.83 176.51