#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wwu n SER 2 N 0.00 -4.99 -3.73 1.61 3.41 -1.26 -5.01 113.62 103.65 1wwu n SER 2 Ca 0.00 0.17 -0.12 0.00 -0.26 0.00 0.00 58.87 58.66 1wwu n SER 2 Cb 0.00 -0.80 -0.12 0.00 -0.26 0.00 0.00 64.21 63.03 1wwu n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1wwu s SER 3 N -1.18 -0.34 0.00 4.04 1.04 -1.26 -5.12 113.70 110.89 1wwu s SER 3 Ca 0.43 0.63 0.00 0.00 0.48 0.00 0.00 55.95 57.49 1wwu s SER 3 Cb -0.15 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.51 1wwu s SER 3 CO 0.78 -0.16 0.00 0.61 0.98 0.00 0.00 173.24 175.45 1wwu n GLY 4 N 3.96 3.38 3.63 7.32 0.00 -1.26 -5.16 105.19 117.06 1wwu n GLY 4 Ca -0.22 -0.35 -0.29 0.00 0.00 0.00 0.00 46.02 45.17 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 4.67 -0.27 1.61 1.04 -1.26 -5.05 113.70 114.44 1wwu s SER 5 Ca 0.00 -0.35 -0.38 0.00 0.48 0.00 0.00 55.95 55.71 1wwu s SER 5 Cb 0.00 -0.98 -0.14 0.00 0.10 0.00 0.00 66.02 65.00 1wwu s SER 5 CO 0.00 0.14 1.92 -1.20 0.98 0.00 0.00 173.24 175.09 1wwu n SER 6 N 0.35 2.47 -0.35 7.02 7.64 -1.26 -4.82 113.62 124.67 1wwu n SER 6 Ca -0.11 0.84 -0.00 0.00 1.01 0.00 0.00 58.87 60.61 1wwu n SER 6 Cb 0.53 -1.21 0.05 0.00 -1.01 0.00 0.00 64.21 62.57 1wwu n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wwu n GLY 7 N 5.07 -1.86 3.63 0.23 0.00 -1.26 -4.55 105.19 106.45 1wwu n GLY 7 Ca 0.31 1.03 -0.05 0.00 0.00 0.00 0.00 46.02 47.31 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 -5.91 -1.01 1.13 1.61 -0.71 -1.26 -5.17 117.98 106.66 1wwu s PHE 8 Ca -0.13 1.94 -0.13 0.00 -1.04 0.00 0.00 56.93 57.58 1wwu s PHE 8 Cb 0.20 0.60 0.26 0.00 -1.21 0.00 0.00 43.02 42.87 1wwu s PHE 8 CO 0.67 -0.50 1.05 -0.98 -1.34 0.00 0.00 175.22 174.11 1wwu s ARG 9 N 1.86 -0.61 0.16 1.99 1.04 -1.26 -5.05 118.95 117.09 1wwu s ARG 9 Ca -0.09 0.69 0.08 0.00 -1.04 0.00 0.00 55.73 55.38 1wwu s ARG 9 Cb -0.06 -1.60 -0.04 0.00 -2.04 0.00 0.00 34.95 31.21 1wwu s ARG 9 CO -0.19 -3.48 -0.09 0.14 -0.04 0.00 0.00 175.30 171.65 1wwu s VAL 10 N -2.62 3.27 -0.27 4.99 -7.23 -1.26 -5.13 120.40 112.15 1wwu s VAL 10 Ca 0.68 -1.56 -0.14 0.00 -1.81 0.00 0.00 61.98 59.15 1wwu s VAL 10 Cb -0.23 -2.60 0.09 0.00 0.56 0.00 0.00 36.38 34.19 1wwu s VAL 10 CO 0.63 -0.06 0.64 -0.70 -0.31 0.00 0.00 175.10 175.29 1wwu s GLU 11 N -2.71 0.64 -0.44 4.82 2.12 -1.26 -5.13 118.70 116.74 1wwu s GLU 11 Ca 0.24 1.21 -0.20 0.00 0.36 0.00 0.00 54.97 56.59 1wwu s GLU 11 Cb -0.09 0.25 0.03 0.00 0.26 0.00 0.00 34.13 34.57 1wwu s GLU 11 CO 0.15 -0.16 0.58 0.50 -0.54 0.00 0.00 175.26 175.79 1wwu s ARG 12 N 1.85 3.21 -0.09 4.30 3.52 -1.26 -4.95 118.95 125.54 1wwu s ARG 12 Ca -0.09 -0.53 -0.08 0.00 -0.13 0.00 0.00 55.73 54.90 1wwu s ARG 12 Cb -0.07 -3.97 -0.06 0.00 -1.56 0.00 0.00 34.95 29.30 1wwu s ARG 12 CO -0.19 -0.99 0.28 0.77 -0.81 0.00 0.00 175.30 174.37 1wwu h SER 13 N 8.85 -0.12 -3.94 -2.12 0.02 -2.00 -3.46 113.55 110.78 1wwu h SER 13 Ca -0.26 -0.12 -0.55 0.00 -0.84 0.00 0.00 61.79 60.02 1wwu h SER 13 Cb 1.10 0.03 0.13 0.00 0.14 0.00 0.00 62.40 63.80 1wwu h SER 13 CO 0.87 0.42 0.64 0.00 -1.14 0.00 0.00 176.83 177.62 1wwu n GLN 14 N -4.86 1.99 -0.04 3.45 6.02 -1.26 -4.94 117.38 117.74 1wwu n GLN 14 Ca -0.03 0.72 -0.13 0.00 -0.01 0.00 0.00 57.00 57.55 1wwu n GLN 14 Cb 0.11 -2.58 -0.08 0.00 1.02 0.00 0.00 30.24 28.71 1wwu n GLN 14 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 177.06 175.05 1wwu h PRO 15 N 1.91 0.25 -6.26 -1.09 0.13 -2.03 -3.45 132.00 121.46 1wwu h PRO 15 Ca -0.51 -0.13 -0.68 0.00 -0.87 0.00 0.00 66.00 63.81 1wwu h PRO 15 Cb 1.29 0.01 0.06 0.00 0.13 0.00 0.00 31.00 32.48 1wwu h PRO 15 CO 0.59 0.67 0.34 0.00 -0.23 0.00 0.00 178.00 179.37 1wwu n ALA 16 N -2.40 -1.18 -0.29 -0.56 0.00 -1.26 -4.86 120.51 109.96 1wwu n ALA 16 Ca -0.07 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.88 1wwu n ALA 16 Cb 0.33 -2.02 0.00 0.00 0.00 0.00 0.00 19.45 17.76 1wwu n ALA 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1wwu n SER 17 N 2.25 0.00 -4.10 0.00 3.41 -1.26 -4.58 113.62 109.34 1wwu n SER 17 Ca 0.17 0.70 -0.21 0.00 -0.26 0.00 0.00 58.87 59.27 1wwu n SER 17 Cb 0.20 -0.28 -0.15 0.00 -0.26 0.00 0.00 64.21 63.73 1wwu n SER 17 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 1wwu s GLN 18 N -2.31 1.00 -0.08 4.33 -1.52 -1.26 -5.08 119.66 114.74 1wwu s GLN 18 Ca 0.00 -0.53 -0.30 0.00 -1.95 0.00 0.00 55.36 52.59 1wwu s GLN 18 Cb 0.00 -0.98 -0.04 0.00 -0.22 0.00 0.00 33.01 31.77 1wwu s GLN 18 CO 0.00 0.26 1.51 -1.25 -0.25 0.00 0.00 175.29 175.56 1wwu s PRO 19 N -0.51 4.21 -0.17 2.91 0.04 -1.26 -4.98 135.00 135.24 1wwu s PRO 19 Ca 0.04 2.01 0.00 0.00 0.04 0.00 0.00 61.00 63.09 1wwu s PRO 19 Cb -0.06 -3.87 0.03 0.00 0.04 0.00 0.00 34.50 30.64 1wwu s PRO 19 CO -0.00 -0.78 -0.12 -1.17 0.04 0.00 0.00 177.00 174.97 1wwu s LEU 20 N 3.70 1.90 0.33 -3.56 0.20 -1.26 -4.99 118.68 115.00 1wwu s LEU 20 Ca 0.67 -0.64 0.04 0.00 0.69 0.00 0.00 54.13 54.89 1wwu s LEU 20 Cb -0.30 -1.18 -0.03 0.00 -0.43 0.00 0.00 46.19 44.25 1wwu s LEU 20 CO 0.25 -0.10 0.18 0.42 -0.29 0.00 0.00 176.35 176.81 1wwu s THR 21 N 1.46 0.33 -0.27 3.68 -4.23 -1.26 -4.98 115.64 110.37 1wwu s THR 21 Ca 0.02 -2.00 0.28 0.00 -1.18 0.00 0.00 61.69 58.81 1wwu s THR 21 Cb -0.14 -2.47 0.31 0.00 1.34 0.00 0.00 72.50 71.53 1wwu s THR 21 CO -0.10 0.00 1.82 1.88 -0.54 0.00 0.00 174.62 177.68 1wwu h TYR 22 N 2.10 0.00 -0.01 3.99 -1.99 -1.99 -2.17 116.97 116.90 1wwu h TYR 22 Ca -0.32 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.41 1wwu h TYR 22 Cb 1.25 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.98 1wwu h TYR 22 CO 1.27 0.00 -0.13 -1.91 -0.00 0.00 0.00 178.16 177.39 1wwu n GLU 23 N -2.59 0.89 -2.98 4.88 4.07 -1.26 -4.24 120.64 119.41 1wwu n GLU 23 Ca 0.02 -0.40 -0.40 0.00 -0.06 0.00 0.00 57.16 56.32 1wwu n GLU 23 Cb 0.28 -1.49 -0.04 0.00 -0.06 0.00 0.00 31.44 30.12 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 -2.39 7.05 0.71 4.31 0.01 -0.82 -4.96 113.70 117.62 1wwu s SER 24 Ca 0.30 1.27 0.00 0.00 1.31 0.00 0.00 55.95 58.83 1wwu s SER 24 Cb 0.20 -2.44 0.00 0.00 0.21 0.00 0.00 66.02 63.99 1wwu s SER 24 CO 0.46 -0.15 0.00 0.61 0.41 0.00 0.00 173.24 174.57 1wwu n GLY 25 N 3.09 -0.88 0.18 3.44 0.00 -1.26 0.76 105.19 110.52 1wwu n GLY 25 Ca 0.00 -1.68 0.14 0.00 0.00 0.00 0.00 46.02 44.48 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 -1.84 -1.86 132.00 130.04 1wwu h PRO 26 Ca 0.00 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.92 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 0.00 -0.89 -0.44 -0.23 0.00 0.00 178.00 176.44 1wwu h ASP 27 N 0.00 0.34 0.28 1.44 5.19 -1.89 -3.05 116.42 118.73 1wwu h ASP 27 Ca 0.00 -0.27 -0.34 0.00 -0.62 0.00 0.00 57.03 55.80 1wwu h ASP 27 Cb 0.40 -0.10 -0.02 0.00 0.18 0.00 0.00 39.33 39.79 1wwu h ASP 27 CO 0.00 1.07 -1.83 -0.33 -3.12 0.00 0.00 179.24 175.03 1wwu h GLU 28 N 0.15 0.20 -0.32 3.56 4.39 -1.85 -3.30 114.58 117.42 1wwu h GLU 28 Ca -0.05 -0.34 0.02 0.00 0.34 0.00 0.00 59.36 59.33 1wwu h GLU 28 Cb 1.52 0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 30.28 1wwu h GLU 28 CO 0.14 1.01 0.21 0.28 -1.16 0.00 0.00 179.01 179.50 1wwu h VAL 29 N 0.05 1.02 0.00 3.13 2.07 -1.44 -0.66 116.25 120.43 1wwu h VAL 29 Ca -0.35 -0.11 -0.18 0.00 0.82 0.00 0.00 66.70 66.87 1wwu h VAL 29 Cb 2.03 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 32.44 1wwu h VAL 29 CO 0.10 0.06 -0.86 -0.09 0.02 0.00 0.00 177.57 176.80 1wwu h ARG 30 N 0.33 0.04 -0.09 1.57 1.12 -1.67 -3.23 114.38 112.46 1wwu h ARG 30 Ca 0.13 -0.05 -0.10 0.00 -1.11 0.00 0.00 59.98 58.84 1wwu h ARG 30 Cb 0.10 0.02 0.00 0.00 -0.01 0.00 0.00 29.97 30.08 1wwu h ARG 30 CO -0.03 0.88 -0.34 0.00 -3.11 0.00 0.00 179.97 177.37 1wwu h ALA 31 N 1.10 0.16 -0.28 2.80 0.00 -1.30 -2.84 119.26 118.90 1wwu h ALA 31 Ca -0.02 -0.44 0.07 0.00 0.00 0.00 0.00 54.91 54.51 1wwu h ALA 31 Cb 1.51 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 19.21 1wwu h ALA 31 CO 0.12 0.22 -0.24 2.35 0.00 0.00 0.00 179.25 181.70 1wwu h TRP 32 N -0.08 -0.63 0.18 0.00 7.01 -1.25 -0.60 115.95 120.58 1wwu h TRP 32 Ca -0.02 0.04 0.00 0.00 2.11 0.00 0.00 58.89 61.02 1wwu h TRP 32 Cb 0.98 0.32 -0.01 0.00 -2.10 0.00 0.00 29.16 28.35 1wwu h TRP 32 CO 0.12 -0.32 -0.16 -0.07 -2.79 0.00 0.00 178.44 175.23 1wwu h LEU 33 N -0.23 -0.41 -1.30 0.65 3.38 -1.64 -2.16 115.31 113.61 1wwu h LEU 33 Ca 0.15 0.04 0.24 0.00 0.09 0.00 0.00 57.88 58.39 1wwu h LEU 33 Cb 0.46 0.14 -0.09 0.00 0.09 0.00 0.00 40.66 41.26 1wwu h LEU 33 CO -0.41 -0.24 0.64 -0.33 0.09 0.00 0.00 178.44 178.19 1wwu h GLU 34 N -0.36 0.47 -0.07 1.13 5.08 -1.17 0.53 114.58 120.19 1wwu h GLU 34 Ca -0.00 -0.03 -0.05 0.00 -1.00 0.00 0.00 59.36 58.28 1wwu h GLU 34 Cb 0.33 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1wwu h GLU 34 CO -0.03 0.31 -0.18 0.00 -1.00 0.00 0.00 179.01 178.11 1wwu h ALA 35 N 1.63 1.57 0.00 3.43 0.00 -0.46 -1.59 119.26 123.84 1wwu h ALA 35 Ca 0.57 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.27 1wwu h ALA 35 Cb 1.30 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1wwu h ALA 35 CO -0.30 0.32 -0.24 1.63 0.00 0.00 0.00 179.25 180.65 1wwu n LYS 36 N -4.27 0.08 -3.42 0.00 4.76 0.18 -4.93 118.16 110.56 1wwu n LYS 36 Ca -0.02 0.04 -0.24 0.00 -2.87 0.00 0.00 58.31 55.22 1wwu n LYS 36 Cb 0.28 -1.57 0.05 0.00 -1.84 0.00 0.00 35.03 31.94 1wwu n LYS 36 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1wwu n ALA 37 N -1.59 -1.16 0.27 7.82 0.00 -0.60 -4.92 120.51 120.33 1wwu n ALA 37 Ca 0.06 0.31 -0.12 0.00 0.00 0.00 0.00 53.44 53.69 1wwu n ALA 37 Cb 0.37 -4.57 -0.06 0.00 0.00 0.00 0.00 19.45 15.19 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 -2.00 -0.76 -1.24 0.00 0.04 -1.83 -3.48 116.94 107.67 1wwu h PHE 38 Ca -0.55 -0.01 0.18 0.00 2.80 0.00 0.00 57.97 60.39 1wwu h PHE 38 Cb 1.36 0.26 -0.26 0.00 2.20 0.00 0.00 35.95 39.52 1wwu h PHE 38 CO 0.54 -0.43 0.80 0.45 -0.60 0.00 0.00 178.31 179.06 1wwu s SER 39 N -3.24 -0.16 0.03 2.17 0.15 -1.26 -4.99 113.70 106.40 1wwu s SER 39 Ca -0.11 0.19 0.15 0.00 0.70 0.00 0.00 55.95 56.88 1wwu s SER 39 Cb 0.02 0.15 0.64 0.00 -1.71 0.00 0.00 66.02 65.13 1wwu s SER 39 CO 0.34 -0.14 1.48 -0.81 1.20 0.00 0.00 173.24 175.32 1wwu n PRO 40 N 0.72 0.02 -0.10 5.44 -0.04 -1.26 -1.62 135.00 138.16 1wwu n PRO 40 Ca -0.05 0.27 -0.19 0.00 -0.04 0.00 0.00 63.50 63.50 1wwu n PRO 40 Cb 0.58 -1.54 -0.12 0.00 -0.04 0.00 0.00 33.50 32.38 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 -1.58 0.67 0.05 0.54 0.63 -1.26 -4.07 116.66 111.65 1wwu n ARG 41 Ca 0.03 0.17 -0.09 0.00 -0.92 0.00 0.00 57.85 57.04 1wwu n ARG 41 Cb 0.17 -1.56 0.03 0.00 0.45 0.00 0.00 32.46 31.56 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 0.01 1.38 -0.59 5.15 -0.00 -1.88 -1.22 117.51 120.36 1wwu h ILE 42 Ca -0.55 -2.14 -0.04 0.00 -0.00 0.00 0.00 64.86 62.14 1wwu h ILE 42 Cb 1.93 2.11 -0.03 0.00 -0.00 0.00 0.00 36.82 40.83 1wwu h ILE 42 CO -0.05 0.64 0.20 0.58 -0.00 0.00 0.00 178.15 179.52 1wwu h VAL 43 N 0.26 1.22 0.00 0.16 2.07 -1.52 0.49 116.25 118.94 1wwu h VAL 43 Ca -0.03 -0.73 -0.24 0.00 0.82 0.00 0.00 66.70 66.52 1wwu h VAL 43 Cb 1.29 0.55 -0.04 0.00 -1.52 0.00 0.00 31.29 31.58 1wwu h VAL 43 CO 0.12 0.29 -1.26 -0.33 0.02 0.00 0.00 177.57 176.41 1wwu h GLU 44 N 0.86 0.00 0.00 1.57 5.08 -1.69 0.71 114.58 121.11 1wwu h GLU 44 Ca 0.20 -0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.51 1wwu h GLU 44 Cb 0.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 1wwu h GLU 44 CO -0.01 0.82 -0.28 -0.91 -1.00 0.00 0.00 179.01 177.63 1wwu h ASN 45 N 0.00 0.00 0.00 1.42 2.35 -0.92 -3.32 115.58 115.12 1wwu h ASN 45 Ca -0.11 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.64 1wwu h ASN 45 Cb 1.86 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.23 1wwu h ASN 45 CO 0.11 0.19 -0.49 0.18 -1.65 0.00 0.00 177.43 175.77 1wwu n LEU 46 N -3.11 0.20 -0.28 1.61 4.77 0.17 -4.54 117.00 115.82 1wwu n LEU 46 Ca 0.03 -0.38 0.01 0.00 -0.03 0.00 0.00 56.01 55.63 1wwu n LEU 46 Cb 0.61 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 41.73 1wwu n LEU 46 CO 0.37 0.05 0.44 0.61 -1.33 0.00 0.00 177.39 177.53 1wwu n GLY 47 N 1.37 0.08 0.02 -0.72 0.00 0.25 -3.19 105.19 103.00 1wwu n GLY 47 Ca 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.21 0.29 -2.86 -0.61 -5.35 -1.26 -4.32 119.36 105.04 1wwu n ILE 48 Ca 0.02 -0.30 -0.34 0.00 -0.27 0.00 0.00 62.75 61.85 1wwu n ILE 48 Cb 0.14 -0.20 -0.07 0.00 -1.74 0.00 0.00 39.64 37.78 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 -4.15 4.11 0.00 7.28 1.43 -1.19 -4.70 118.68 121.45 1wwu s LEU 49 Ca -0.04 1.67 -0.11 0.00 -1.03 0.00 0.00 54.13 54.62 1wwu s LEU 49 Cb 0.05 -4.26 0.15 0.00 0.03 0.00 0.00 46.19 42.16 1wwu s LEU 49 CO 0.40 -0.22 0.68 0.35 0.23 0.00 0.00 176.35 177.79 1wwu n THR 50 N -0.14 0.00 0.01 5.49 -2.24 -1.26 -4.11 114.28 112.03 1wwu n THR 50 Ca 0.04 -0.39 -0.15 0.00 -2.27 0.00 0.00 64.05 61.28 1wwu n THR 50 Cb 0.52 -1.38 -0.09 0.00 -2.10 0.00 0.00 70.33 67.29 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 -1.44 -1.02 0.51 3.38 0.00 0.17 -1.48 103.07 103.19 1wwu h GLY 51 Ca -0.24 0.65 -0.00 0.00 0.00 0.00 0.00 47.33 47.74 1wwu h GLY 51 CO 0.16 -0.21 -0.02 -0.56 0.00 0.00 0.00 176.54 175.91 1wwu h PRO 52 N -0.59 -0.05 -1.14 4.80 0.13 -1.82 -2.92 132.00 130.41 1wwu h PRO 52 Ca 0.04 0.00 0.37 0.00 -0.87 0.00 0.00 66.00 65.55 1wwu h PRO 52 Cb 0.68 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 31.69 1wwu h PRO 52 CO -0.42 0.42 0.70 1.96 -0.23 0.00 0.00 178.00 180.44 1wwu h GLN 53 N -0.54 0.19 0.37 0.86 4.20 -1.89 0.33 115.11 118.64 1wwu h GLN 53 Ca -0.00 -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 28.23 1wwu h GLN 53 CO 0.01 0.12 -0.18 1.25 -0.67 0.00 0.00 178.83 179.36 1wwu h LEU 54 N 0.19 -0.42 -1.95 1.46 5.85 -1.25 -3.22 115.31 115.97 1wwu h LEU 54 Ca 0.77 0.01 0.15 0.00 0.84 0.00 0.00 57.88 59.65 1wwu h LEU 54 Cb 2.11 0.11 -0.02 0.00 0.37 0.00 0.00 40.66 43.23 1wwu h LEU 54 CO -0.50 0.01 0.50 -0.26 -0.34 0.00 0.00 178.44 177.85 1wwu h PHE 55 N -1.13 0.00 0.00 1.25 0.04 -0.99 0.33 116.94 116.43 1wwu h PHE 55 Ca -0.05 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.71 1wwu h PHE 55 Cb 0.38 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.53 1wwu h PHE 55 CO 0.00 0.00 -0.06 1.03 -0.60 0.00 0.00 178.31 178.68 1wwu h SER 56 N 0.00 0.00 -2.93 2.17 0.87 -0.42 -3.42 113.55 109.83 1wwu h SER 56 Ca 0.24 0.00 -0.54 0.00 -1.23 0.00 0.00 61.79 60.26 1wwu h SER 56 Cb 1.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.20 1wwu h SER 56 CO -0.00 0.06 0.81 -0.76 -0.53 0.00 0.00 176.83 176.40 1wwu s LEU 57 N -8.15 4.33 0.00 2.23 1.43 0.11 -5.02 118.68 113.62 1wwu s LEU 57 Ca -0.04 2.17 -0.02 0.00 -1.03 0.00 0.00 54.13 55.21 1wwu s LEU 57 Cb 0.15 -3.57 0.08 0.00 0.03 0.00 0.00 46.19 42.89 1wwu s LEU 57 CO 0.61 -0.70 0.54 -0.46 0.23 0.00 0.00 176.35 176.57 1wwu n ASN 58 N 5.03 0.56 0.08 2.29 6.94 -1.26 -4.78 115.26 124.13 1wwu n ASN 58 Ca 0.13 -1.51 -0.05 0.00 -0.02 0.00 0.00 54.58 53.12 1wwu n ASN 58 Cb 0.43 -0.36 -0.03 0.00 -2.36 0.00 0.00 39.78 37.46 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 -0.28 -0.96 -3.83 1.63 -1.97 0.17 116.57 111.33 1wwu h LYS 59 Ca -0.18 0.02 0.19 0.00 -0.85 0.00 0.00 60.65 59.83 1wwu h LYS 59 Cb 0.62 0.06 -0.11 0.00 -0.60 0.00 0.00 32.23 32.20 1wwu h LYS 59 CO 0.18 -0.19 0.55 1.05 -3.45 0.00 0.00 179.45 177.58 1wwu h GLU 60 N -0.29 0.65 0.13 1.90 4.11 -1.97 0.30 114.58 119.41 1wwu h GLU 60 Ca -0.02 -0.04 -0.00 0.00 0.07 0.00 0.00 59.36 59.37 1wwu h GLU 60 Cb 0.25 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.35 1wwu h GLU 60 CO -0.02 0.43 -0.08 0.93 0.07 0.00 0.00 179.01 180.34 1wwu h GLU 61 N 0.67 -0.20 -0.42 1.06 4.39 -1.85 0.35 114.58 118.58 1wwu h GLU 61 Ca 0.56 0.01 -0.03 0.00 0.34 0.00 0.00 59.36 60.25 1wwu h GLU 61 Cb 0.91 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 29.58 1wwu h GLU 61 CO -0.41 -0.13 0.14 -0.07 -1.16 0.00 0.00 179.01 177.38 1wwu h LEU 62 N -0.21 0.55 -0.49 1.33 3.38 0.55 -1.73 115.31 118.68 1wwu h LEU 62 Ca -0.01 -0.07 -0.08 0.00 0.09 0.00 0.00 57.88 57.82 1wwu h LEU 62 Cb 0.18 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1wwu h LEU 62 CO 0.01 0.52 -0.36 0.11 0.09 0.00 0.00 178.44 178.81 1wwu h LYS 63 N 0.60 0.00 -0.38 1.13 1.57 -0.54 0.71 116.57 119.65 1wwu h LYS 63 Ca 0.14 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1wwu h LYS 63 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 1wwu h LYS 63 CO -0.01 0.36 0.11 0.87 -0.57 0.00 0.00 179.45 180.21 1wwu h LYS 64 N 0.00 0.60 0.00 3.15 1.57 0.63 -0.19 116.57 122.34 1wwu h LYS 64 Ca -0.00 -0.13 -0.14 0.00 -1.87 0.00 0.00 60.65 58.50 1wwu h LYS 64 Cb 1.09 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 33.29 1wwu h LYS 64 CO 0.05 0.62 -1.09 0.28 -0.57 0.00 0.00 179.45 178.73 1wwu n VAL 65 N -4.60 1.48 -0.00 0.50 0.31 -1.15 -4.51 118.33 110.36 1wwu n VAL 65 Ca -0.01 0.05 -0.11 0.00 -0.01 0.00 0.00 64.34 64.26 1wwu n VAL 65 Cb 0.18 -2.20 -0.05 0.00 -0.91 0.00 0.00 33.84 30.86 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 -1.13 0.95 0.11 0.00 0.00 -0.08 -4.35 105.19 100.69 1wwu n GLY 67 Ca -0.05 -0.79 -0.21 0.00 0.00 0.00 0.00 46.02 44.98 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 0.14 -0.93 1.61 4.81 -1.93 -3.37 114.58 114.91 1wwu h GLU 68 Ca 0.00 -0.24 0.02 0.00 -0.13 0.00 0.00 59.36 59.01 1wwu h GLU 68 Cb 0.00 0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.42 1wwu h GLU 68 CO 0.00 1.12 0.61 1.49 -0.73 0.00 0.00 179.01 181.50 1wwu h GLU 69 N -0.56 1.19 -0.91 1.92 4.57 -1.94 -2.82 114.58 116.02 1wwu h GLU 69 Ca -0.29 -0.07 0.24 0.00 -1.18 0.00 0.00 59.36 58.05 1wwu h GLU 69 Cb 1.56 -0.27 -0.17 0.00 -0.16 0.00 0.00 28.75 29.71 1wwu h GLU 69 CO -0.03 0.79 -0.02 0.41 -1.18 0.00 0.00 179.01 178.98 1wwu n GLY 70 N -1.36 -1.29 0.31 1.92 0.00 -1.26 0.11 105.19 103.62 1wwu n GLY 70 Ca 0.11 0.91 0.11 0.00 0.00 0.00 0.00 46.02 47.15 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 0.52 -0.05 1.61 2.07 -1.71 -0.47 116.25 118.22 1wwu h VAL 71 Ca 0.53 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.88 1wwu h VAL 71 Cb 1.06 0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 1wwu h VAL 71 CO -0.87 0.08 -0.10 -0.09 0.02 0.00 0.00 177.57 176.60 1wwu h ARG 72 N 0.41 0.16 -0.79 1.57 2.43 0.65 -2.93 114.38 115.89 1wwu h ARG 72 Ca 0.52 -0.10 0.17 0.00 -0.81 0.00 0.00 59.98 59.76 1wwu h ARG 72 Cb 0.95 0.01 -0.11 0.00 -0.42 0.00 0.00 29.97 30.40 1wwu h ARG 72 CO -0.50 0.68 0.28 0.28 -1.51 0.00 0.00 179.97 179.20 1wwu h VAL 73 N -0.35 0.56 -0.36 0.20 2.07 -0.48 -0.30 116.25 117.59 1wwu h VAL 73 Ca 0.00 -0.13 -0.02 0.00 0.82 0.00 0.00 66.70 67.38 1wwu h VAL 73 Cb 0.68 0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 30.59 1wwu h VAL 73 CO 0.02 0.07 0.16 0.22 0.02 0.00 0.00 177.57 178.06 1wwu h TYR 74 N 0.37 0.53 0.00 1.57 3.20 -1.16 0.29 116.97 121.77 1wwu h TYR 74 Ca 0.45 -0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.28 1wwu h TYR 74 Cb 0.76 -0.16 -0.00 0.00 1.54 0.00 0.00 36.73 38.87 1wwu h TYR 74 CO -0.20 0.47 -0.03 1.03 -1.64 0.00 0.00 178.16 177.80 1wwu h SER 75 N 0.44 0.00 0.41 -2.11 0.87 -0.92 -1.68 113.55 110.56 1wwu h SER 75 Ca 0.12 0.00 -0.22 0.00 -1.23 0.00 0.00 61.79 60.46 1wwu h SER 75 Cb 0.15 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.08 1wwu h SER 75 CO -0.01 0.03 -1.77 0.00 -0.53 0.00 0.00 176.83 174.55 1wwu n GLN 76 N -3.43 0.64 0.21 2.24 1.13 -0.38 -4.07 117.38 113.72 1wwu n GLN 76 Ca -0.02 0.13 0.09 0.00 -1.94 0.00 0.00 57.00 55.25 1wwu n GLN 76 Cb 0.14 -1.70 0.40 0.00 0.11 0.00 0.00 30.24 29.19 1wwu n GLN 76 CO 0.00 0.00 0.00 -0.07 -1.44 0.00 0.00 177.06 175.55 1wwu h LEU 77 N 0.00 0.00 -0.30 1.08 3.38 0.44 -3.14 115.31 116.77 1wwu h LEU 77 Ca -0.26 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.60 1wwu h LEU 77 Cb 1.75 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.50 1wwu h LEU 77 CO 0.04 0.27 -0.23 0.71 0.09 0.00 0.00 178.44 179.32 1wwu h THR 78 N 0.00 1.30 -0.22 0.22 1.35 -1.56 -0.60 112.91 113.40 1wwu h THR 78 Ca -0.00 -1.37 0.06 0.00 -0.55 0.00 0.00 66.41 64.55 1wwu h THR 78 Cb 0.83 1.52 -0.01 0.00 -1.73 0.00 0.00 68.15 68.76 1wwu h THR 78 CO 0.03 0.44 0.23 0.24 -0.25 0.00 0.00 175.52 176.21 1wwu h MET 79 N 0.44 0.00 0.00 4.72 2.86 -1.71 0.61 114.93 121.85 1wwu h MET 79 Ca 0.06 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.61 1wwu h MET 79 Cb 0.78 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.43 1wwu h MET 79 CO 0.06 0.00 -0.83 0.94 1.06 0.00 0.00 176.91 178.14 1wwu n GLN 80 N -3.84 0.49 -0.29 1.72 -0.06 -1.09 -3.58 117.38 110.73 1wwu n GLN 80 Ca 0.02 0.53 0.09 0.00 -2.00 0.00 0.00 57.00 55.64 1wwu n GLN 80 Cb 0.36 -1.70 0.25 0.00 -4.06 0.00 0.00 30.24 25.09 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 -1.00 0.51 0.00 3.69 1.57 -0.92 0.43 116.57 120.85 1wwu h LYS 81 Ca -0.13 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.57 1wwu h LYS 81 Cb 0.82 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 33.00 1wwu h LYS 81 CO -0.08 0.34 -0.23 0.00 -0.57 0.00 0.00 179.45 178.91 1wwu h ALA 82 N 1.61 1.27 0.00 3.86 0.00 -1.07 -2.61 119.26 122.32 1wwu h ALA 82 Ca 0.49 -0.21 -0.12 0.00 0.00 0.00 0.00 54.91 55.07 1wwu h ALA 82 Cb 0.78 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.55 1wwu h ALA 82 CO -0.42 0.29 -0.46 0.35 0.00 0.00 0.00 179.25 179.01 1wwu h PHE 83 N 0.00 0.46 -0.70 0.00 3.57 -0.27 -3.31 116.94 116.70 1wwu h PHE 83 Ca -0.00 -0.25 0.02 0.00 3.53 0.00 0.00 57.97 61.27 1wwu h PHE 83 Cb 0.53 -0.05 -0.04 0.00 2.79 0.00 0.00 35.95 39.17 1wwu h PHE 83 CO 0.00 1.06 0.45 -0.07 -2.23 0.00 0.00 178.31 177.52 1wwu h LEU 84 N -0.28 0.75 -0.77 0.59 3.38 -0.99 -2.68 115.31 115.31 1wwu h LEU 84 Ca -0.06 -0.01 0.15 0.00 0.09 0.00 0.00 57.88 58.06 1wwu h LEU 84 Cb 1.19 -0.17 -0.15 0.00 0.09 0.00 0.00 40.66 41.62 1wwu h LEU 84 CO 0.09 0.53 -0.22 -0.33 0.09 0.00 0.00 178.44 178.60 1wwu h GLU 85 N 0.89 -0.02 -1.20 1.13 4.39 -1.55 0.25 114.58 118.48 1wwu h GLU 85 Ca 0.27 0.00 -0.69 0.00 0.34 0.00 0.00 59.36 59.28 1wwu h GLU 85 Cb -0.03 0.00 -0.29 0.00 -0.10 0.00 0.00 28.75 28.33 1wwu h GLU 85 CO -0.09 -0.01 0.86 0.36 -1.16 0.00 0.00 179.01 178.97 1wwu n LYS 86 N -5.50 2.73 -0.07 2.33 2.85 -1.03 -4.48 118.16 114.99 1wwu n LYS 86 Ca 0.10 -3.37 -0.13 0.00 -1.05 0.00 0.00 58.31 53.86 1wwu n LYS 86 Cb 0.40 -2.29 -0.04 0.00 -0.65 0.00 0.00 35.03 32.45 1wwu n LYS 86 CO 0.00 0.00 0.00 0.94 -0.05 0.00 0.00 177.40 178.29 1wwu n GLN 87 N -0.84 0.40 -2.36 -1.58 7.27 0.87 -5.00 117.38 116.14 1wwu n GLN 87 Ca 0.61 0.17 -0.39 0.00 0.07 0.00 0.00 57.00 57.45 1wwu n GLN 87 Cb 0.58 -1.18 -0.03 0.00 2.41 0.00 0.00 30.24 32.02 1wwu n GLN 87 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 1wwu s GLN 88 N -2.52 4.24 -0.13 3.69 -1.52 -1.25 -5.04 119.66 117.13 1wwu s GLN 88 Ca -0.24 1.81 0.02 0.00 -1.95 0.00 0.00 55.36 55.01 1wwu s GLN 88 Cb 0.06 -2.81 0.01 0.00 -0.22 0.00 0.00 33.01 30.05 1wwu s GLN 88 CO 0.32 -0.15 -0.21 0.45 -0.25 0.00 0.00 175.29 175.46 1wwu s SER 89 N -1.08 2.98 0.00 5.90 0.15 -1.26 -5.08 113.70 115.30 1wwu s SER 89 Ca 0.53 -0.57 0.00 0.00 0.70 0.00 0.00 55.95 56.62 1wwu s SER 89 Cb -0.30 -1.37 0.00 0.00 -1.71 0.00 0.00 66.02 62.63 1wwu s SER 89 CO 0.39 0.07 0.00 0.61 1.20 0.00 0.00 173.24 175.51 1wwu n GLY 90 N 4.06 1.03 3.75 9.45 0.00 -1.26 -5.14 105.19 117.09 1wwu n GLY 90 Ca -0.20 -0.52 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 1wwu n GLY 90 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wwu s SER 91 N 2.00 6.84 0.10 1.61 1.04 -1.26 -5.02 113.70 119.02 1wwu s SER 91 Ca 0.00 2.52 -0.17 0.00 0.48 0.00 0.00 55.95 58.78 1wwu s SER 91 Cb 0.00 -2.62 0.04 0.00 0.10 0.00 0.00 66.02 63.53 1wwu s SER 91 CO 0.00 -0.53 0.41 -1.61 0.98 0.00 0.00 173.24 172.49 1wwu s GLU 92 N -0.74 1.03 0.99 4.02 2.02 -1.26 -5.15 118.70 119.62 1wwu s GLU 92 Ca 0.54 -0.61 -0.17 0.00 0.02 0.00 0.00 54.97 54.76 1wwu s GLU 92 Cb -0.38 0.46 -0.07 0.00 0.10 0.00 0.00 34.13 34.23 1wwu s GLU 92 CO 0.43 -0.39 -0.41 1.47 0.02 0.00 0.00 175.26 176.38 1wwu n LEU 93 N -0.03 -3.51 -3.75 1.80 -0.00 -1.26 -5.02 117.00 105.23 1wwu n LEU 93 Ca -0.17 0.19 -0.12 0.00 -0.00 0.00 0.00 56.01 55.91 1wwu n LEU 93 Cb 0.63 -0.90 -0.12 0.00 -0.00 0.00 0.00 43.42 43.02 1wwu n LEU 93 CO 0.18 -4.68 -0.10 -0.55 -0.00 0.00 0.00 177.39 172.24 1wwu s SER 94 N -1.41 -0.28 0.00 1.45 0.15 -1.26 -5.04 113.70 107.32 1wwu s SER 94 Ca 0.46 0.54 0.00 0.00 0.70 0.00 0.00 55.95 57.65 1wwu s SER 94 Cb -0.16 0.47 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1wwu s SER 94 CO 0.75 -0.14 0.00 0.61 1.20 0.00 0.00 173.24 175.66 1wwu n GLY 95 N 3.74 1.04 3.73 9.45 0.00 -1.26 -5.09 105.19 116.79 1wwu n GLY 95 Ca -0.20 -0.34 -0.42 0.00 0.00 0.00 0.00 46.02 45.06 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 4.37 0.11 1.61 0.04 -1.26 -5.03 135.00 134.84 1wwu s PRO 96 Ca 0.00 2.04 -0.07 0.00 0.04 0.00 0.00 61.00 63.01 1wwu s PRO 96 Cb 0.00 -3.22 -0.01 0.00 0.04 0.00 0.00 34.50 31.31 1wwu s PRO 96 CO 0.00 -0.31 0.17 -1.54 0.04 0.00 0.00 177.00 175.36 1wwu s SER 97 N 0.63 0.17 -0.13 6.66 1.04 -1.26 -5.15 113.70 115.66 1wwu s SER 97 Ca 0.59 -0.82 -0.05 0.00 0.48 0.00 0.00 55.95 56.16 1wwu s SER 97 Cb -0.36 0.34 0.06 0.00 0.10 0.00 0.00 66.02 66.16 1wwu s SER 97 CO 0.35 -0.75 0.28 -0.55 0.98 0.00 0.00 173.24 173.54 1wwu s SER 98 N -2.92 0.19 0.00 7.02 0.15 -1.26 -5.31 113.70 111.58 1wwu s SER 98 Ca 0.10 0.63 0.00 0.00 0.70 0.00 0.00 55.95 57.38 1wwu s SER 98 Cb 0.05 0.72 0.00 0.00 -1.71 0.00 0.00 66.02 65.08 1wwu s SER 98 CO -0.07 -0.23 0.00 0.61 1.20 0.00 0.00 173.24 174.76