#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 0.91 -0.19 1.61 0.15 -1.26 -5.12 113.70 109.80 1wwu s SER 2 Ca 0.00 0.00 -0.03 0.00 0.70 0.00 0.00 55.95 56.62 1wwu s SER 2 Cb 0.00 -0.23 0.06 0.00 -1.71 0.00 0.00 66.02 64.14 1wwu s SER 2 CO 0.00 -0.18 0.05 -0.55 1.20 0.00 0.00 173.24 173.76 1wwu s SER 3 N 1.64 2.80 0.00 5.45 0.15 -1.26 -5.03 113.70 117.45 1wwu s SER 3 Ca -0.01 -0.78 0.00 0.00 0.70 0.00 0.00 55.95 55.86 1wwu s SER 3 Cb -0.13 -0.53 0.00 0.00 -1.71 0.00 0.00 66.02 63.65 1wwu s SER 3 CO -0.03 -0.31 0.00 0.61 1.20 0.00 0.00 173.24 174.71 1wwu n GLY 4 N 5.09 2.49 3.48 9.45 0.00 -1.26 -5.19 105.19 119.25 1wwu n GLY 4 Ca -0.09 -0.59 -0.10 0.00 0.00 0.00 0.00 46.02 45.25 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 -0.43 0.34 1.61 1.04 -1.26 -5.19 113.70 109.81 1wwu s SER 5 Ca 0.00 0.01 -0.11 0.00 0.48 0.00 0.00 55.95 56.33 1wwu s SER 5 Cb 0.00 0.45 0.03 0.00 0.10 0.00 0.00 66.02 66.60 1wwu s SER 5 CO 0.00 -0.72 0.63 -0.55 0.98 0.00 0.00 173.24 173.58 1wwu s SER 6 N -2.53 0.28 -0.25 7.02 0.15 -1.26 -5.05 113.70 112.06 1wwu s SER 6 Ca 0.04 -1.18 -0.05 0.00 0.70 0.00 0.00 55.95 55.46 1wwu s SER 6 Cb -0.01 0.74 0.01 0.00 -1.71 0.00 0.00 66.02 65.04 1wwu s SER 6 CO -0.10 -1.44 0.29 0.61 1.20 0.00 0.00 173.24 173.79 1wwu n GLY 7 N -0.51 -0.89 2.43 9.45 0.00 -1.26 -4.94 105.19 109.47 1wwu n GLY 7 Ca -0.04 0.37 -0.35 0.00 0.00 0.00 0.00 46.02 46.00 1wwu n GLY 7 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1wwu n PHE 8 N -0.75 3.10 -3.91 1.61 3.72 -1.26 -4.93 117.46 115.04 1wwu n PHE 8 Ca 0.03 -2.84 -0.09 0.00 -0.05 0.00 0.00 57.45 54.50 1wwu n PHE 8 Cb 0.31 -1.39 -0.05 0.00 -0.94 0.00 0.00 39.48 37.42 1wwu n PHE 8 CO 0.00 0.00 0.00 -0.98 -0.05 0.00 0.00 176.76 175.73 1wwu s ARG 9 N -3.77 1.49 -0.29 -1.08 3.03 -1.26 -5.17 118.95 111.90 1wwu s ARG 9 Ca 0.61 -1.11 -0.15 0.00 2.03 0.00 0.00 55.73 57.11 1wwu s ARG 9 Cb 0.48 0.49 0.11 0.00 -1.03 0.00 0.00 34.95 35.01 1wwu s ARG 9 CO -0.09 -0.62 0.79 0.54 -1.13 0.00 0.00 175.30 174.79 1wwu s VAL 10 N -3.96 -0.18 -0.30 4.99 0.11 -1.26 -5.15 120.40 114.64 1wwu s VAL 10 Ca 0.17 0.00 -0.15 0.00 -2.93 0.00 0.00 61.98 59.07 1wwu s VAL 10 Cb -0.01 -1.00 0.17 0.00 -1.53 0.00 0.00 36.38 34.01 1wwu s VAL 10 CO 0.05 0.00 1.03 -1.83 -3.33 0.00 0.00 175.10 171.02 1wwu s GLU 11 N 1.79 0.24 -0.23 1.54 -1.05 -1.26 -5.12 118.70 114.61 1wwu s GLU 11 Ca -0.09 0.56 0.01 0.00 -0.15 0.00 0.00 54.97 55.30 1wwu s GLU 11 Cb -0.06 0.33 0.06 0.00 -0.44 0.00 0.00 34.13 34.02 1wwu s GLU 11 CO -0.18 -0.13 -0.06 1.03 0.95 0.00 0.00 175.26 176.87 1wwu s ARG 12 N 2.52 1.68 -1.44 -4.83 0.52 -1.26 -4.77 118.95 111.37 1wwu s ARG 12 Ca -0.01 -0.98 -0.10 0.00 -0.52 0.00 0.00 55.73 54.13 1wwu s ARG 12 Cb -0.07 -2.57 0.05 0.00 0.52 0.00 0.00 34.95 32.89 1wwu s ARG 12 CO -0.16 -0.58 1.00 0.43 0.02 0.00 0.00 175.30 176.02 1wwu n SER 13 N 4.67 -4.58 0.44 0.23 7.64 -1.26 -4.92 113.62 115.85 1wwu n SER 13 Ca -0.12 -0.71 -0.18 0.00 1.01 0.00 0.00 58.87 58.87 1wwu n SER 13 Cb 0.44 -4.28 -0.08 0.00 -1.01 0.00 0.00 64.21 59.28 1wwu n SER 13 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 1wwu h GLN 14 N -2.22 -1.10 -7.25 1.43 4.20 -1.93 -3.41 115.11 104.82 1wwu h GLN 14 Ca -0.58 0.08 -0.51 0.00 0.06 0.00 0.00 58.65 57.69 1wwu h GLN 14 Cb 1.37 0.25 0.12 0.00 0.30 0.00 0.00 27.48 29.52 1wwu h GLN 14 CO 0.62 -0.74 0.35 -1.25 -0.67 0.00 0.00 178.83 177.14 1wwu s PRO 15 N -5.26 2.55 -1.43 1.46 0.04 -1.26 -3.75 135.00 127.35 1wwu s PRO 15 Ca -0.17 1.28 -0.06 0.00 0.04 0.00 0.00 61.00 62.10 1wwu s PRO 15 Cb 0.02 -1.93 0.04 0.00 0.04 0.00 0.00 34.50 32.67 1wwu s PRO 15 CO 0.50 -1.43 0.76 0.00 0.04 0.00 0.00 177.00 176.86 1wwu n ALA 16 N -2.94 -1.72 -3.60 8.56 0.00 -1.26 -4.96 120.51 114.59 1wwu n ALA 16 Ca 0.10 -0.05 -0.01 0.00 0.00 0.00 0.00 53.44 53.48 1wwu n ALA 16 Cb 0.52 -2.84 -0.04 0.00 0.00 0.00 0.00 19.45 17.09 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 -3.94 -0.99 0.01 0.00 0.15 -1.25 -4.91 113.70 102.78 1wwu s SER 17 Ca 0.28 1.39 0.02 0.00 0.70 0.00 0.00 55.95 58.34 1wwu s SER 17 Cb -0.14 2.02 -0.04 0.00 -1.71 0.00 0.00 66.02 66.15 1wwu s SER 17 CO 0.84 -0.20 -0.02 -1.10 1.20 0.00 0.00 173.24 173.96 1wwu s GLN 18 N 2.59 2.69 -0.14 5.44 -1.52 -1.26 -4.97 119.66 122.48 1wwu s GLN 18 Ca -0.06 -0.67 -0.29 0.00 -1.95 0.00 0.00 55.36 52.39 1wwu s GLN 18 Cb -0.10 -2.61 -0.04 0.00 -0.22 0.00 0.00 33.01 30.05 1wwu s GLN 18 CO -0.19 0.61 1.56 -1.25 -0.25 0.00 0.00 175.29 175.77 1wwu s PRO 19 N -1.61 4.04 -0.16 2.91 0.04 -1.26 -4.98 135.00 133.99 1wwu s PRO 19 Ca 0.20 1.87 0.02 0.00 0.04 0.00 0.00 61.00 63.12 1wwu s PRO 19 Cb -0.11 -3.96 0.02 0.00 0.04 0.00 0.00 34.50 30.48 1wwu s PRO 19 CO 0.10 -1.00 -0.20 -1.17 0.04 0.00 0.00 177.00 174.78 1wwu s LEU 20 N 4.39 2.08 0.00 -3.56 0.20 -1.26 -5.01 118.68 115.52 1wwu s LEU 20 Ca 0.69 -0.61 0.07 0.00 0.69 0.00 0.00 54.13 54.97 1wwu s LEU 20 Cb -0.28 -1.43 -0.03 0.00 -0.43 0.00 0.00 46.19 44.03 1wwu s LEU 20 CO 0.26 0.03 0.26 0.35 -0.29 0.00 0.00 176.35 176.97 1wwu n THR 21 N 4.38 0.00 0.14 3.68 -2.24 -1.26 -4.95 114.28 114.03 1wwu n THR 21 Ca -0.20 -2.45 -0.01 0.00 -2.27 0.00 0.00 64.05 59.12 1wwu n THR 21 Cb 0.51 1.17 0.17 0.00 -2.10 0.00 0.00 70.33 70.08 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 2.02 0.00 0.00 4.78 -1.99 -1.99 -2.70 116.97 117.10 1wwu h TYR 22 Ca -0.25 -0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.48 1wwu h TYR 22 Cb 1.21 -0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.94 1wwu h TYR 22 CO 0.00 0.62 0.00 -1.91 -0.00 0.00 0.00 178.16 176.87 1wwu n GLU 23 N -3.81 0.08 -2.94 4.88 2.13 -1.26 -4.12 120.64 115.60 1wwu n GLU 23 Ca -0.01 0.19 -0.40 0.00 0.66 0.00 0.00 57.16 57.59 1wwu n GLU 23 Cb 0.61 -1.50 -0.05 0.00 0.27 0.00 0.00 31.44 30.78 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 -2.85 7.19 0.42 4.31 0.01 -1.02 -4.96 113.70 116.81 1wwu s SER 24 Ca 0.11 1.43 0.00 0.00 1.31 0.00 0.00 55.95 58.80 1wwu s SER 24 Cb 0.11 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.86 1wwu s SER 24 CO 0.28 -0.06 0.00 0.61 0.41 0.00 0.00 173.24 174.48 1wwu n GLY 25 N 2.64 -0.01 0.16 3.44 0.00 -1.26 0.10 105.19 110.26 1wwu n GLY 25 Ca -0.01 -1.80 0.13 0.00 0.00 0.00 0.00 46.02 44.34 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 0.00 1.61 0.13 -1.86 -1.95 132.00 129.93 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 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 1wwu h PRO 26 CO 0.00 0.00 -0.84 -0.44 -0.23 0.00 0.00 178.00 176.49 1wwu h ASP 27 N 0.00 0.13 0.16 1.44 5.19 -1.89 -3.12 116.42 118.33 1wwu h ASP 27 Ca 0.00 -0.11 -0.36 0.00 -0.62 0.00 0.00 57.03 55.94 1wwu h ASP 27 Cb 0.38 -0.04 -0.03 0.00 0.18 0.00 0.00 39.33 39.83 1wwu h ASP 27 CO 0.00 0.91 -2.03 -0.62 -3.12 0.00 0.00 179.24 174.38 1wwu n GLU 28 N -3.63 0.73 -0.35 3.56 -0.58 -1.05 -3.89 120.64 115.43 1wwu n GLU 28 Ca -0.02 0.25 0.07 0.00 -0.42 0.00 0.00 57.16 57.03 1wwu n GLU 28 Cb 0.79 -1.69 0.23 0.00 -0.57 0.00 0.00 31.44 30.20 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 0.05 0.90 0.00 2.62 2.07 -1.46 0.81 116.25 121.24 1wwu h VAL 29 Ca -0.43 -0.32 -0.10 0.00 0.82 0.00 0.00 66.70 66.67 1wwu h VAL 29 Cb 2.02 -0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.66 1wwu h VAL 29 CO 0.07 0.17 -0.46 -0.09 0.02 0.00 0.00 177.57 177.28 1wwu h ARG 30 N 0.94 0.00 -0.08 1.57 1.12 -1.71 -3.10 114.38 113.12 1wwu h ARG 30 Ca 0.49 0.00 -0.12 0.00 -1.11 0.00 0.00 59.98 59.24 1wwu h ARG 30 Cb 0.50 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 30.46 1wwu h ARG 30 CO -0.27 0.46 -0.41 0.00 -3.11 0.00 0.00 179.97 176.64 1wwu h ALA 31 N 1.54 0.15 -0.62 2.80 0.00 -1.04 -2.89 119.26 119.21 1wwu h ALA 31 Ca -0.00 -0.48 0.11 0.00 0.00 0.00 0.00 54.91 54.54 1wwu h ALA 31 Cb 0.82 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.53 1wwu h ALA 31 CO 0.06 0.27 0.16 2.35 0.00 0.00 0.00 179.25 182.10 1wwu h TRP 32 N -0.05 0.27 0.79 0.00 7.01 -1.01 -1.55 115.95 121.41 1wwu h TRP 32 Ca -0.03 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 60.97 1wwu h TRP 32 Cb 1.06 -0.03 0.01 0.00 -2.10 0.00 0.00 29.16 28.10 1wwu h TRP 32 CO 0.12 0.00 -0.38 -0.07 -2.79 0.00 0.00 178.44 175.33 1wwu h LEU 33 N 0.31 -0.90 -0.96 0.65 3.38 -1.59 -2.94 115.31 113.25 1wwu h LEU 33 Ca 0.32 0.02 0.31 0.00 0.09 0.00 0.00 57.88 58.62 1wwu h LEU 33 Cb 0.47 0.23 -0.16 0.00 0.09 0.00 0.00 40.66 41.29 1wwu h LEU 33 CO -0.38 -0.58 0.41 -0.33 0.09 0.00 0.00 178.44 177.65 1wwu h GLU 34 N -1.17 0.19 -0.98 1.13 5.08 -1.26 0.74 114.58 118.31 1wwu h GLU 34 Ca -0.11 -0.01 0.11 0.00 -1.00 0.00 0.00 59.36 58.35 1wwu h GLU 34 Cb 0.83 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.95 1wwu h GLU 34 CO 0.18 0.13 0.62 0.00 -1.00 0.00 0.00 179.01 178.93 1wwu h ALA 35 N 1.87 1.45 0.00 3.43 0.00 -1.11 0.26 119.26 125.15 1wwu h ALA 35 Ca 0.69 0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.53 1wwu h ALA 35 Cb 1.56 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 1wwu h ALA 35 CO -0.69 0.26 -0.37 0.87 0.00 0.00 0.00 179.25 179.32 1wwu h LYS 36 N 1.01 0.00 -3.85 0.00 1.79 0.55 -3.48 116.57 112.60 1wwu h LYS 36 Ca 0.47 0.00 -0.20 0.00 -2.18 0.00 0.00 60.65 58.74 1wwu h LYS 36 Cb 0.40 0.00 0.09 0.00 -1.58 0.00 0.00 32.23 31.14 1wwu h LYS 36 CO -0.24 0.37 -0.40 0.00 -1.08 0.00 0.00 179.45 178.10 1wwu n ALA 37 N -2.31 -0.92 0.14 3.86 0.00 0.08 -4.98 120.51 116.37 1wwu n ALA 37 Ca -0.00 0.09 -0.06 0.00 0.00 0.00 0.00 53.44 53.47 1wwu n ALA 37 Cb 0.50 -2.40 -0.03 0.00 0.00 0.00 0.00 19.45 17.52 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 -1.27 -0.38 -1.40 0.00 0.04 -1.82 -3.50 116.94 108.62 1wwu h PHE 38 Ca -0.32 -0.01 0.23 0.00 2.80 0.00 0.00 57.97 60.67 1wwu h PHE 38 Cb 1.20 0.13 -0.21 0.00 2.20 0.00 0.00 35.95 39.26 1wwu h PHE 38 CO 0.26 -0.24 0.81 -1.54 -0.60 0.00 0.00 178.31 177.00 1wwu s SER 39 N -4.27 -0.15 0.46 2.17 1.04 -1.26 -5.02 113.70 106.67 1wwu s SER 39 Ca -0.06 0.07 0.31 0.00 0.48 0.00 0.00 55.95 56.74 1wwu s SER 39 Cb 0.01 0.14 1.27 0.00 0.10 0.00 0.00 66.02 67.54 1wwu s SER 39 CO 0.18 -0.20 1.90 1.55 0.98 0.00 0.00 173.24 177.65 1wwu h PRO 40 N 2.09 0.00 0.00 4.02 0.13 -1.99 -2.25 132.00 134.01 1wwu h PRO 40 Ca -0.10 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.94 1wwu h PRO 40 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1wwu h PRO 40 CO 0.24 0.00 -0.55 -0.09 -0.23 0.00 0.00 178.00 177.37 1wwu h ARG 41 N 0.00 0.00 -0.06 0.86 2.43 -1.98 -3.13 114.38 112.50 1wwu h ARG 41 Ca 0.00 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 1wwu h ARG 41 Cb 0.44 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.99 1wwu h ARG 41 CO 0.00 0.83 -0.13 -0.84 -1.51 0.00 0.00 179.97 178.32 1wwu h ILE 42 N -1.00 1.13 -0.23 1.20 -0.00 -1.89 0.12 117.51 116.84 1wwu h ILE 42 Ca -0.14 -0.60 -0.17 0.00 -0.00 0.00 0.00 64.86 63.95 1wwu h ILE 42 Cb 1.00 1.23 -0.00 0.00 -0.00 0.00 0.00 36.82 39.04 1wwu h ILE 42 CO -0.09 0.18 -0.54 0.58 -0.00 0.00 0.00 178.15 178.28 1wwu h VAL 43 N 0.09 1.30 0.00 0.16 2.07 -1.55 0.20 116.25 118.52 1wwu h VAL 43 Ca 0.02 -1.76 -0.04 0.00 0.82 0.00 0.00 66.70 65.73 1wwu h VAL 43 Cb 0.29 1.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.76 1wwu h VAL 43 CO 0.02 0.56 -0.43 -0.33 0.02 0.00 0.00 177.57 177.41 1wwu h GLU 44 N 0.54 0.00 0.05 1.57 4.39 -1.38 -0.15 114.58 119.59 1wwu h GLU 44 Ca 0.01 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.51 1wwu h GLU 44 Cb 1.12 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.75 1wwu h GLU 44 CO 0.11 0.16 -1.06 -0.91 -1.16 0.00 0.00 179.01 176.15 1wwu h ASN 45 N 0.00 0.15 1.29 1.42 2.35 -0.69 -3.37 115.58 116.73 1wwu h ASN 45 Ca -0.01 -0.75 0.00 0.00 -0.55 0.00 0.00 56.30 54.98 1wwu h ASN 45 Cb 1.15 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 39.47 1wwu h ASN 45 CO 0.02 1.44 -0.41 -0.07 -1.65 0.00 0.00 177.43 176.77 1wwu h LEU 46 N -0.71 0.00 0.00 1.61 3.38 -0.74 -3.28 115.31 115.57 1wwu h LEU 46 Ca -0.26 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.64 1wwu h LEU 46 Cb 1.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.18 1wwu h LEU 46 CO -0.06 0.04 0.00 0.61 0.09 0.00 0.00 178.44 179.12 1wwu n GLY 47 N 1.25 -0.80 0.05 0.83 0.00 -0.07 -2.78 105.19 103.67 1wwu n GLY 47 Ca 0.03 -0.01 -0.02 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 -0.52 0.66 -2.86 -0.61 -6.64 -1.24 -4.36 119.36 103.79 1wwu n ILE 48 Ca 0.01 -0.51 -0.35 0.00 -1.77 0.00 0.00 62.75 60.12 1wwu n ILE 48 Cb 0.00 -0.39 -0.07 0.00 -1.44 0.00 0.00 39.64 37.75 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 -4.72 4.20 0.00 7.28 1.43 -1.12 -4.75 118.68 121.00 1wwu s LEU 49 Ca -0.06 1.70 -0.09 0.00 -1.03 0.00 0.00 54.13 54.65 1wwu s LEU 49 Cb 0.06 -4.13 0.13 0.00 0.03 0.00 0.00 46.19 42.28 1wwu s LEU 49 CO 0.58 -0.15 0.59 0.35 0.23 0.00 0.00 176.35 177.95 1wwu n THR 50 N 0.15 0.00 0.03 5.49 -2.24 -1.26 -4.16 114.28 112.29 1wwu n THR 50 Ca 0.03 -0.35 -0.15 0.00 -2.27 0.00 0.00 64.05 61.31 1wwu n THR 50 Cb 0.52 -1.41 -0.09 0.00 -2.10 0.00 0.00 70.33 67.25 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 -1.02 0.52 3.38 0.00 0.54 -1.60 103.07 103.63 1wwu h GLY 51 Ca -0.21 0.63 -0.00 0.00 0.00 0.00 0.00 47.33 47.76 1wwu h GLY 51 CO 0.14 -0.22 -0.03 -0.56 0.00 0.00 0.00 176.54 175.87 1wwu h PRO 52 N -0.62 -0.07 -1.15 4.80 0.13 -1.80 -2.99 132.00 130.30 1wwu h PRO 52 Ca 0.03 0.00 0.38 0.00 -0.87 0.00 0.00 66.00 65.55 1wwu h PRO 52 Cb 0.70 0.02 -0.14 0.00 0.13 0.00 0.00 31.00 31.70 1wwu h PRO 52 CO -0.38 0.38 0.70 1.96 -0.23 0.00 0.00 178.00 180.43 1wwu h GLN 53 N -0.56 0.17 0.38 0.86 4.20 -1.89 0.57 115.11 118.83 1wwu h GLN 53 Ca -0.01 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 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 0.11 -0.18 1.25 -0.67 0.00 0.00 178.83 179.35 1wwu h LEU 54 N 0.18 -0.43 -2.15 1.46 5.85 -1.27 -3.20 115.31 115.74 1wwu h LEU 54 Ca 0.78 0.01 0.06 0.00 0.84 0.00 0.00 57.88 59.57 1wwu h LEU 54 Cb 2.14 0.11 -0.01 0.00 0.37 0.00 0.00 40.66 43.28 1wwu h LEU 54 CO -0.52 -0.05 0.29 -0.26 -0.34 0.00 0.00 178.44 177.56 1wwu h PHE 55 N -1.01 0.00 0.00 1.25 0.04 -1.04 0.25 116.94 116.42 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 0.39 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.54 1wwu h PHE 55 CO 0.01 0.00 0.00 1.03 -0.60 0.00 0.00 178.31 178.75 1wwu h SER 56 N 0.00 0.00 -3.85 2.17 0.87 0.08 -3.43 113.55 109.39 1wwu h SER 56 Ca 0.10 0.00 -0.50 0.00 -1.23 0.00 0.00 61.79 60.16 1wwu h SER 56 Cb 0.68 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 62.66 1wwu h SER 56 CO -0.00 0.00 0.47 -0.76 -0.53 0.00 0.00 176.83 176.01 1wwu s LEU 57 N -5.53 4.44 0.51 2.23 1.43 0.87 -5.05 118.68 117.59 1wwu s LEU 57 Ca -0.01 2.25 0.09 0.00 -1.03 0.00 0.00 54.13 55.42 1wwu s LEU 57 Cb 0.10 -3.76 0.05 0.00 0.03 0.00 0.00 46.19 42.61 1wwu s LEU 57 CO 0.41 -0.26 0.68 0.54 0.23 0.00 0.00 176.35 177.95 1wwu s ASN 58 N -1.02 5.26 0.03 2.29 4.22 -1.26 -4.89 114.94 119.57 1wwu s ASN 58 Ca 0.48 -0.72 -0.10 0.00 -2.14 0.00 0.00 52.86 50.38 1wwu s ASN 58 Cb -0.30 -0.05 -0.04 0.00 1.28 0.00 0.00 41.25 42.14 1wwu s ASN 58 CO 0.39 -1.11 1.16 0.50 -2.04 0.00 0.00 177.10 176.00 1wwu h LYS 59 N 0.40 -0.21 -0.79 3.55 3.64 -1.99 0.23 116.57 121.40 1wwu h LYS 59 Ca -0.34 0.01 0.18 0.00 -1.27 0.00 0.00 60.65 59.23 1wwu h LYS 59 Cb 1.29 0.05 -0.12 0.00 -0.41 0.00 0.00 32.23 33.04 1wwu h LYS 59 CO 0.44 -0.14 0.22 1.05 -2.27 0.00 0.00 179.45 178.75 1wwu h GLU 60 N -0.22 0.28 -0.14 1.90 4.11 -1.99 -0.02 114.58 118.50 1wwu h GLU 60 Ca -0.00 -0.02 0.03 0.00 0.07 0.00 0.00 59.36 59.44 1wwu h GLU 60 Cb 0.22 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 1wwu h GLU 60 CO -0.08 0.19 -0.04 0.93 0.07 0.00 0.00 179.01 180.08 1wwu h GLU 61 N 0.29 -0.00 -0.18 1.06 4.39 -1.82 -1.26 114.58 117.06 1wwu h GLU 61 Ca 0.46 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 60.14 1wwu h GLU 61 Cb 0.82 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.46 1wwu h GLU 61 CO -0.53 -0.00 0.05 -0.07 -1.16 0.00 0.00 179.01 177.29 1wwu h LEU 62 N -0.00 0.22 -0.50 1.33 3.38 0.11 -1.72 115.31 118.12 1wwu h LEU 62 Ca 0.07 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.90 1wwu h LEU 62 Cb 0.11 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1wwu h LEU 62 CO -0.15 0.23 -0.17 0.11 0.09 0.00 0.00 178.44 178.55 1wwu h LYS 63 N 0.25 0.99 -0.06 1.13 1.57 -0.14 0.51 116.57 120.83 1wwu h LYS 63 Ca 0.06 -0.40 -0.01 0.00 -1.87 0.00 0.00 60.65 58.42 1wwu h LYS 63 Cb 0.10 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 1wwu h LYS 63 CO -0.00 1.08 -0.02 0.87 -0.57 0.00 0.00 179.45 180.81 1wwu h LYS 64 N 0.85 0.11 0.15 3.15 6.56 -0.62 0.42 116.57 127.20 1wwu h LYS 64 Ca 0.12 -0.05 -0.01 0.00 -1.06 0.00 0.00 60.65 59.66 1wwu h LYS 64 Cb 0.74 -0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.40 1wwu h LYS 64 CO 0.06 0.48 -0.07 -0.24 -2.06 0.00 0.00 179.45 177.61 1wwu h VAL 65 N -0.25 0.98 -0.30 0.50 3.04 -1.34 -3.15 116.25 115.72 1wwu h VAL 65 Ca 0.01 -1.01 -0.06 0.00 -1.01 0.00 0.00 66.70 64.64 1wwu h VAL 65 Cb 0.44 1.55 -0.03 0.00 -2.01 0.00 0.00 31.29 31.24 1wwu h VAL 65 CO 0.01 0.22 0.07 0.00 -1.01 0.00 0.00 177.57 176.86 1wwu n GLY 67 N 0.15 2.22 0.19 0.00 0.00 0.15 -0.40 105.19 107.49 1wwu n GLY 67 Ca 0.16 0.30 -0.21 0.00 0.00 0.00 0.00 46.02 46.26 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 0.67 -1.00 1.61 4.81 -1.92 -3.27 114.58 115.48 1wwu h GLU 68 Ca 0.00 -0.79 0.18 0.00 -0.13 0.00 0.00 59.36 58.62 1wwu h GLU 68 Cb 0.00 0.24 -0.10 0.00 0.63 0.00 0.00 28.75 29.52 1wwu h GLU 68 CO 0.00 1.35 0.62 1.49 -0.73 0.00 0.00 179.01 181.73 1wwu h GLU 69 N 0.33 0.76 -0.86 1.92 4.57 -1.20 -2.37 114.58 117.74 1wwu h GLU 69 Ca -0.15 -0.05 0.11 0.00 -1.18 0.00 0.00 59.36 58.09 1wwu h GLU 69 Cb 1.78 -0.17 -0.13 0.00 -0.16 0.00 0.00 28.75 30.07 1wwu h GLU 69 CO 0.22 0.50 -0.47 0.78 -1.18 0.00 0.00 179.01 178.86 1wwu h GLY 70 N 0.79 -0.39 -0.84 1.92 0.00 -0.77 0.34 103.07 104.11 1wwu h GLY 70 Ca 0.57 0.63 0.33 0.00 0.00 0.00 0.00 47.33 48.85 1wwu h GLY 70 CO -0.36 -0.11 0.37 -0.62 0.00 0.00 0.00 176.54 175.82 1wwu n VAL 71 N -5.38 -0.35 0.06 4.60 0.31 -0.89 0.97 118.33 117.64 1wwu n VAL 71 Ca 0.05 1.73 -0.21 0.00 -0.01 0.00 0.00 64.34 65.90 1wwu n VAL 71 Cb 0.34 -2.76 -0.15 0.00 -0.91 0.00 0.00 33.84 30.36 1wwu n VAL 71 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 1wwu h ARG 72 N 0.00 0.34 -0.92 5.55 2.43 -0.55 -3.27 114.38 117.95 1wwu h ARG 72 Ca 0.68 -0.58 0.13 0.00 -0.81 0.00 0.00 59.98 59.40 1wwu h ARG 72 Cb 1.73 0.21 -0.09 0.00 -0.42 0.00 0.00 29.97 31.41 1wwu h ARG 72 CO -0.67 1.28 0.54 0.28 -1.51 0.00 0.00 179.97 179.88 1wwu h VAL 73 N -0.23 0.83 -0.59 0.20 2.07 0.21 -1.13 116.25 117.61 1wwu h VAL 73 Ca -0.22 -0.28 -0.02 0.00 0.82 0.00 0.00 66.70 67.00 1wwu h VAL 73 Cb 1.80 -0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 31.49 1wwu h VAL 73 CO 0.15 0.15 0.29 0.22 0.02 0.00 0.00 177.57 178.40 1wwu h TYR 74 N 0.81 0.84 -0.42 1.57 3.20 -0.76 0.33 116.97 122.54 1wwu h TYR 74 Ca 0.48 -0.04 0.04 0.00 3.14 0.00 0.00 58.73 62.35 1wwu h TYR 74 Cb 0.57 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.56 1wwu h TYR 74 CO -0.04 0.64 0.28 1.03 -1.64 0.00 0.00 178.16 178.44 1wwu h SER 75 N 0.80 0.36 0.38 -2.11 0.87 -1.27 -1.57 113.55 111.01 1wwu h SER 75 Ca 0.20 -0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.44 1wwu h SER 75 Cb 0.11 -0.08 0.02 0.00 -0.44 0.00 0.00 62.40 62.01 1wwu h SER 75 CO -0.03 0.24 -1.46 1.56 -0.53 0.00 0.00 176.83 176.61 1wwu h GLN 76 N 0.42 0.42 -0.26 2.24 1.08 -0.95 -3.29 115.11 114.76 1wwu h GLN 76 Ca 0.18 -0.71 -0.01 0.00 -1.45 0.00 0.00 58.65 56.66 1wwu h GLN 76 Cb 0.19 0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 27.87 1wwu h GLN 76 CO -0.04 1.33 0.13 -0.07 -0.95 0.00 0.00 178.83 179.22 1wwu h LEU 77 N 0.11 0.31 -0.42 1.46 3.38 -0.27 -2.40 115.31 117.48 1wwu h LEU 77 Ca -0.24 -0.02 -0.06 0.00 0.09 0.00 0.00 57.88 57.66 1wwu h LEU 77 Cb 2.09 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 42.75 1wwu h LEU 77 CO 0.23 0.27 0.03 0.71 0.09 0.00 0.00 178.44 179.77 1wwu h THR 78 N 0.36 1.25 -0.52 0.22 1.35 -1.39 -1.39 112.91 112.80 1wwu h THR 78 Ca 0.09 -0.96 0.15 0.00 -0.55 0.00 0.00 66.41 65.14 1wwu h THR 78 Cb 0.04 1.05 -0.02 0.00 -1.73 0.00 0.00 68.15 67.49 1wwu h THR 78 CO -0.01 0.33 0.44 0.24 -0.25 0.00 0.00 175.52 176.27 1wwu h MET 79 N 0.57 0.00 0.00 4.72 2.86 -1.50 0.14 114.93 121.72 1wwu h MET 79 Ca 0.12 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.74 1wwu h MET 79 Cb 0.44 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.09 1wwu h MET 79 CO 0.02 0.00 -0.45 0.37 1.06 0.00 0.00 176.91 177.90 1wwu h GLN 80 N 0.00 0.00 -0.44 1.72 5.75 -1.46 -3.28 115.11 117.40 1wwu h GLN 80 Ca 0.25 0.00 0.09 0.00 -0.15 0.00 0.00 58.65 58.84 1wwu h GLN 80 Cb 1.13 0.00 -0.09 0.00 1.07 0.00 0.00 27.48 29.59 1wwu h GLN 80 CO -0.00 0.17 -0.16 0.87 -2.65 0.00 0.00 178.83 177.05 1wwu h LYS 81 N -1.00 -0.06 -0.64 1.69 1.57 -0.96 0.18 116.57 117.35 1wwu h LYS 81 Ca -0.04 0.00 0.12 0.00 -1.87 0.00 0.00 60.65 58.87 1wwu h LYS 81 Cb 0.50 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.79 1wwu h LYS 81 CO -0.03 -0.04 0.43 0.00 -0.57 0.00 0.00 179.45 179.25 1wwu h ALA 82 N 1.32 2.13 -0.20 3.86 0.00 -0.93 -1.25 119.26 124.19 1wwu h ALA 82 Ca 0.21 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.96 1wwu h ALA 82 Cb 0.39 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1wwu h ALA 82 CO -0.49 -0.29 -0.48 0.35 0.00 0.00 0.00 179.25 178.34 1wwu h PHE 83 N 0.34 0.86 -0.45 0.00 3.57 -0.77 -3.25 116.94 117.25 1wwu h PHE 83 Ca 0.30 -0.33 0.06 0.00 3.53 0.00 0.00 57.97 61.53 1wwu h PHE 83 Cb 0.72 -0.15 -0.05 0.00 2.79 0.00 0.00 35.95 39.26 1wwu h PHE 83 CO -0.00 1.11 0.16 -0.07 -2.23 0.00 0.00 178.31 177.28 1wwu h LEU 84 N 0.36 0.17 -0.77 0.59 3.38 0.04 -2.19 115.31 116.88 1wwu h LEU 84 Ca -0.00 0.05 0.17 0.00 0.09 0.00 0.00 57.88 58.19 1wwu h LEU 84 Cb 1.09 0.04 -0.14 0.00 0.09 0.00 0.00 40.66 41.74 1wwu h LEU 84 CO 0.10 0.13 -0.09 -0.33 0.09 0.00 0.00 178.44 178.34 1wwu h GLU 85 N 0.33 0.04 -1.14 1.13 5.08 -1.48 0.24 114.58 118.78 1wwu h GLU 85 Ca 0.21 -0.00 -0.68 0.00 -1.00 0.00 0.00 59.36 57.88 1wwu h GLU 85 Cb 0.21 -0.01 -0.30 0.00 0.50 0.00 0.00 28.75 29.15 1wwu h GLU 85 CO -0.22 0.03 0.79 0.36 -1.00 0.00 0.00 179.01 178.97 1wwu n LYS 86 N -5.44 2.76 -2.88 2.33 2.85 -0.86 -4.99 118.16 111.93 1wwu n LYS 86 Ca 0.13 -3.39 -0.32 0.00 -1.05 0.00 0.00 58.31 53.67 1wwu n LYS 86 Cb 0.45 -2.29 -0.06 0.00 -0.65 0.00 0.00 35.03 32.49 1wwu n LYS 86 CO 0.00 0.00 0.00 -1.14 -0.05 0.00 0.00 177.40 176.21 1wwu s GLN 87 N -3.85 4.06 -0.35 -1.58 0.74 0.84 -5.00 119.66 114.52 1wwu s GLN 87 Ca 0.62 0.87 -0.29 0.00 0.05 0.00 0.00 55.36 56.61 1wwu s GLN 87 Cb 0.49 -2.28 0.01 0.00 1.10 0.00 0.00 33.01 32.32 1wwu s GLN 87 CO -0.07 0.00 1.34 -1.14 -0.55 0.00 0.00 175.29 174.87 1wwu s GLN 88 N -3.31 3.78 0.23 1.67 0.74 -1.26 -4.98 119.66 116.52 1wwu s GLN 88 Ca 0.58 1.10 -0.06 0.00 0.05 0.00 0.00 55.36 57.03 1wwu s GLN 88 Cb -0.10 -3.94 -0.02 0.00 1.10 0.00 0.00 33.01 30.05 1wwu s GLN 88 CO 0.19 -1.30 0.29 -1.54 -0.55 0.00 0.00 175.29 172.38 1wwu s SER 89 N 3.22 0.13 -0.49 6.67 1.04 -1.26 -5.11 113.70 117.90 1wwu s SER 89 Ca 0.58 -1.22 0.07 0.00 0.48 0.00 0.00 55.95 55.86 1wwu s SER 89 Cb -0.15 0.48 0.23 0.00 0.10 0.00 0.00 66.02 66.68 1wwu s SER 89 CO 0.27 -0.99 0.56 0.61 0.98 0.00 0.00 173.24 174.67 1wwu n GLY 90 N -0.34 3.45 3.35 7.32 0.00 -1.26 -5.08 105.19 112.62 1wwu n GLY 90 Ca 0.01 -1.98 -0.13 0.00 0.00 0.00 0.00 46.02 43.91 1wwu n GLY 90 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wwu s SER 91 N -1.43 -0.34 -0.95 1.61 0.15 -1.26 -5.08 113.70 106.39 1wwu s SER 91 Ca 0.35 0.09 -0.25 0.00 0.70 0.00 0.00 55.95 56.84 1wwu s SER 91 Cb 0.13 0.45 -0.12 0.00 -1.71 0.00 0.00 66.02 64.76 1wwu s SER 91 CO -0.10 -0.67 2.13 -0.70 1.20 0.00 0.00 173.24 175.11 1wwu s GLU 92 N -2.36 1.93 0.93 5.44 2.56 -1.26 -4.92 118.70 121.01 1wwu s GLU 92 Ca -0.06 -0.22 -0.15 0.00 0.00 0.00 0.00 54.97 54.55 1wwu s GLU 92 Cb -0.01 -4.99 0.16 0.00 2.00 0.00 0.00 34.13 31.30 1wwu s GLU 92 CO -0.01 -4.31 1.24 -0.48 -0.56 0.00 0.00 175.26 171.14 1wwu s LEU 93 N 13.33 2.41 -0.18 2.70 0.05 -1.26 -5.04 118.68 130.68 1wwu s LEU 93 Ca 0.80 0.53 -0.03 0.00 0.05 0.00 0.00 54.13 55.47 1wwu s LEU 93 Cb -0.07 -2.71 -0.10 0.00 -2.05 0.00 0.00 46.19 41.26 1wwu s LEU 93 CO 0.09 -2.59 -0.19 -1.54 -0.55 0.00 0.00 176.35 171.57 1wwu n SER 94 N -3.72 2.10 0.00 1.48 3.41 -1.26 -5.14 113.62 110.49 1wwu n SER 94 Ca 0.12 0.04 0.00 0.00 -0.26 0.00 0.00 58.87 58.77 1wwu n SER 94 Cb 0.60 -0.39 0.00 0.00 -0.26 0.00 0.00 64.21 64.15 1wwu n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wwu n GLY 95 N 2.31 0.05 3.22 5.00 0.00 -1.26 -5.02 105.19 109.49 1wwu n GLY 95 Ca -0.34 -1.96 -0.28 0.00 0.00 0.00 0.00 46.02 43.45 1wwu n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wwu n PRO 96 N -0.11 -2.99 0.00 1.61 -0.04 -1.26 -5.04 135.00 127.17 1wwu n PRO 96 Ca 0.00 -1.61 0.00 0.00 -0.04 0.00 0.00 63.50 61.85 1wwu n PRO 96 Cb 0.00 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 31.95 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 -4.73 1.25 -4.74 3.54 7.64 -1.26 -5.06 113.62 110.27 1wwu n SER 97 Ca 0.14 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.61 1wwu n SER 97 Cb 0.54 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.71 1wwu n SER 97 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1wwu s SER 98 N -4.14 6.78 0.00 6.43 0.01 -1.26 -5.35 113.70 116.17 1wwu s SER 98 Ca 0.00 2.51 0.22 0.00 1.31 0.00 0.00 55.95 59.99 1wwu s SER 98 Cb 0.00 -2.61 1.30 0.00 0.21 0.00 0.00 66.02 64.92 1wwu s SER 98 CO 0.00 -0.62 1.68 0.61 0.41 0.00 0.00 173.24 175.32