#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wwm s ARG 1 N 0.00 2.83 0.28 -1.46 6.06 -1.26 -5.09 118.95 120.31 2wwm s ARG 1 Ca 0.00 -1.00 -0.30 0.00 -2.50 0.00 0.00 55.73 51.93 2wwm s ARG 1 Cb 0.00 -3.11 -0.11 0.00 0.06 0.00 0.00 34.95 31.78 2wwm s ARG 1 CO 0.00 -0.45 1.56 0.20 -2.50 0.00 0.00 175.30 174.11 2wwm s GLY 2 N 1.36 2.16 -0.10 8.12 0.00 -1.26 -4.86 107.32 112.73 2wwm s GLY 2 Ca -0.00 1.51 -0.00 0.00 0.00 0.00 0.00 44.72 46.23 2wwm s GLY 2 CO -0.02 2.49 -0.08 -0.42 0.00 0.00 0.00 173.10 175.07 2wwm s ILE 3 N 0.00 0.98 0.64 0.90 1.01 -0.20 -4.96 121.20 119.57 2wwm s ILE 3 Ca 0.62 -0.28 -0.18 0.00 0.00 0.00 0.00 60.65 60.81 2wwm s ILE 3 Cb -0.46 -0.99 -0.01 0.00 0.01 0.00 0.00 42.46 41.00 2wwm s ILE 3 CO 0.47 0.35 1.27 -2.84 0.00 0.00 0.00 174.94 174.19 2wwm s PRO 4 N 1.54 2.63 0.36 2.79 0.02 -1.26 -1.23 135.00 139.84 2wwm s PRO 4 Ca 0.01 2.00 -0.27 0.00 0.02 0.00 0.00 61.00 62.75 2wwm s PRO 4 Cb -0.13 -1.86 -0.10 0.00 0.02 0.00 0.00 34.50 32.43 2wwm s PRO 4 CO -0.06 -1.52 1.28 -1.25 -0.33 0.00 0.00 177.00 175.12 2wwm s PRO 5 N -3.39 4.21 -0.05 5.54 0.04 -1.26 -4.44 135.00 135.65 2wwm s PRO 5 Ca 0.81 2.14 -0.01 0.00 0.04 0.00 0.00 61.00 63.98 2wwm s PRO 5 Cb -0.35 -2.93 0.03 0.00 0.04 0.00 0.00 34.50 31.28 2wwm s PRO 5 CO 0.38 -0.28 0.02 0.21 0.04 0.00 0.00 177.00 177.38 2wwm s LYS 6 N -1.98 0.25 -0.03 4.56 2.47 -0.75 -4.27 119.74 119.99 2wwm s LYS 6 Ca 0.52 0.21 -0.30 0.00 -1.56 0.00 0.00 55.97 54.84 2wwm s LYS 6 Cb -0.38 -0.65 -0.03 0.00 -1.46 0.00 0.00 37.83 35.31 2wwm s LYS 6 CO 0.49 -0.27 1.04 0.42 0.16 0.00 0.00 175.35 177.20 2wwm s ILE 7 N 1.79 4.67 0.00 5.43 1.01 -1.26 -0.89 121.20 131.95 2wwm s ILE 7 Ca 0.01 1.93 0.00 0.00 0.00 0.00 0.00 60.65 62.59 2wwm s ILE 7 Cb -0.12 -4.24 0.00 0.00 0.01 0.00 0.00 42.46 38.11 2wwm s ILE 7 CO -0.03 0.09 0.00 -0.62 0.00 0.00 0.00 174.94 174.38 2wwm n GLU 8 N 4.34 3.44 -2.24 2.79 1.02 -0.11 -4.91 120.64 124.97 2wwm n GLU 8 Ca 0.08 0.00 -0.43 0.00 -0.02 0.00 0.00 57.16 56.79 2wwm n GLU 8 Cb 0.49 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.89 2wwm n GLU 8 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wwm s ALA 9 N -3.70 3.64 -0.07 0.62 0.00 -1.26 -4.91 121.76 116.09 2wwm s ALA 9 Ca 0.00 0.67 0.05 0.00 0.00 0.00 0.00 51.96 52.69 2wwm s ALA 9 Cb 0.00 -3.67 -0.01 0.00 0.00 0.00 0.00 23.12 19.44 2wwm s ALA 9 CO 0.00 -1.26 -0.24 -1.17 0.00 0.00 0.00 175.76 173.10 2wwm s LEU 10 N 3.68 2.14 0.45 0.00 2.96 -1.26 -4.57 118.68 122.08 2wwm s LEU 10 Ca 0.63 -0.49 -0.25 0.00 -0.22 0.00 0.00 54.13 53.80 2wwm s LEU 10 Cb -0.27 -1.40 -0.08 0.00 0.50 0.00 0.00 46.19 44.95 2wwm s LEU 10 CO 0.21 0.24 1.31 -2.84 -1.32 0.00 0.00 176.35 173.95 2wwm s PRO 11 N -0.11 3.72 0.13 0.98 0.02 -1.26 -4.96 135.00 133.53 2wwm s PRO 11 Ca -0.05 2.15 -0.08 0.00 0.02 0.00 0.00 61.00 63.04 2wwm s PRO 11 Cb -0.14 -2.58 -0.06 0.00 0.02 0.00 0.00 34.50 31.73 2wwm s PRO 11 CO 0.04 -0.69 1.36 0.77 -0.33 0.00 0.00 177.00 178.15 2wwm h SER 12 N 2.27 0.76 -4.78 2.53 0.02 -1.96 -3.38 113.55 109.01 2wwm h SER 12 Ca -0.50 -0.49 -0.21 0.00 -0.84 0.00 0.00 61.79 59.75 2wwm h SER 12 Cb 1.26 -0.22 -0.22 0.00 0.14 0.00 0.00 62.40 63.36 2wwm h SER 12 CO 0.61 1.27 -0.71 -1.81 -1.14 0.00 0.00 176.83 175.04 2wwm s ASP 13 N -7.05 0.41 0.05 3.07 1.01 -1.26 -1.02 116.67 111.88 2wwm s ASP 13 Ca -0.08 -0.46 -0.12 0.00 0.71 0.00 0.00 52.55 52.60 2wwm s ASP 13 Cb 0.09 0.07 0.01 0.00 1.01 0.00 0.00 42.92 44.11 2wwm s ASP 13 CO 0.88 -0.23 0.27 0.27 0.21 0.00 0.00 175.17 176.56 2wwm s ILE 14 N -1.27 0.09 0.11 0.77 -4.36 -0.82 -4.91 121.20 110.81 2wwm s ILE 14 Ca -0.12 -0.76 0.04 0.00 -0.26 0.00 0.00 60.65 59.54 2wwm s ILE 14 Cb -0.09 -0.96 -0.04 0.00 1.25 0.00 0.00 42.46 42.63 2wwm s ILE 14 CO -0.00 -0.42 -0.10 -0.44 0.24 0.00 0.00 174.94 174.22 2wwm s SER 15 N -2.13 1.52 -0.04 4.36 0.01 -1.26 -0.54 113.70 115.62 2wwm s SER 15 Ca -0.04 -0.90 -0.21 0.00 1.31 0.00 0.00 55.95 56.11 2wwm s SER 15 Cb -0.01 0.01 0.04 0.00 0.21 0.00 0.00 66.02 66.28 2wwm s SER 15 CO -0.04 -0.31 0.45 -0.51 0.41 0.00 0.00 173.24 173.24 2wwm s ILE 16 N -2.87 0.03 0.07 1.44 1.10 -0.82 -4.93 121.20 115.21 2wwm s ILE 16 Ca 0.10 -0.26 -0.24 0.00 -0.51 0.00 0.00 60.65 59.74 2wwm s ILE 16 Cb -0.00 -0.75 -0.06 0.00 0.15 0.00 0.00 42.46 41.79 2wwm s ILE 16 CO -0.00 -0.15 0.71 -1.81 -2.11 0.00 0.00 174.94 171.58 2wwm s ASP 17 N -1.13 7.19 0.00 4.50 1.11 -1.26 -2.20 116.67 124.88 2wwm s ASP 17 Ca -0.11 1.42 -0.38 0.00 0.18 0.00 0.00 52.55 53.65 2wwm s ASP 17 Cb -0.03 -2.44 -0.18 0.00 1.07 0.00 0.00 42.92 41.34 2wwm s ASP 17 CO 0.06 0.10 1.32 1.21 1.18 0.00 0.00 175.17 179.04 2wwm n GLU 18 N 2.40 0.79 -0.57 8.23 2.13 -1.23 -1.94 120.64 130.44 2wwm n GLU 18 Ca -0.05 0.28 0.00 0.00 0.66 0.00 0.00 57.16 58.06 2wwm n GLU 18 Cb 0.50 -1.89 0.00 0.00 0.27 0.00 0.00 31.44 30.32 2wwm n GLU 18 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2wwm n GLY 19 N 2.47 0.77 3.89 8.31 0.00 0.23 -4.92 105.19 115.95 2wwm n GLY 19 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.99 2wwm n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wwm s LYS 20 N -0.43 2.36 -0.20 1.61 -0.14 -0.82 -4.43 119.74 117.69 2wwm s LYS 20 Ca 0.00 -1.79 -0.17 0.00 -1.36 0.00 0.00 55.97 52.64 2wwm s LYS 20 Cb 0.00 -2.25 -0.04 0.00 -1.68 0.00 0.00 37.83 33.87 2wwm s LYS 20 CO 0.00 -0.45 0.46 0.08 -0.76 0.00 0.00 175.35 174.68 2wwm s VAL 21 N -2.64 5.15 -0.06 3.17 1.01 -1.26 -1.29 120.40 124.48 2wwm s VAL 21 Ca 0.42 0.84 -0.01 0.00 0.00 0.00 0.00 61.98 63.23 2wwm s VAL 21 Cb -0.02 -3.79 -0.03 0.00 0.00 0.00 0.00 36.38 32.53 2wwm s VAL 21 CO 0.25 0.22 0.00 -0.22 0.00 0.00 0.00 175.10 175.35 2wwm s LEU 22 N 1.45 3.56 -0.02 3.92 2.96 -0.39 -5.00 118.68 125.16 2wwm s LEU 22 Ca 0.22 0.10 0.01 0.00 -0.22 0.00 0.00 54.13 54.24 2wwm s LEU 22 Cb -0.15 -1.87 0.01 0.00 0.50 0.00 0.00 46.19 44.68 2wwm s LEU 22 CO 0.09 0.35 -0.04 -0.89 -1.32 0.00 0.00 176.35 174.54 2wwm s THR 23 N -0.94 0.39 -0.05 3.68 2.01 -1.26 -1.40 115.64 118.07 2wwm s THR 23 Ca 0.15 -0.12 -0.00 0.00 0.31 0.00 0.00 61.69 62.03 2wwm s THR 23 Cb -0.11 -0.39 0.03 0.00 0.01 0.00 0.00 72.50 72.03 2wwm s THR 23 CO 0.04 0.16 0.01 0.54 -0.69 0.00 0.00 174.62 174.68 2wwm s VAL 24 N 0.47 0.24 0.08 3.82 0.11 -0.79 -5.00 120.40 119.33 2wwm s VAL 24 Ca -0.05 0.13 0.07 0.00 -2.93 0.00 0.00 61.98 59.19 2wwm s VAL 24 Cb -0.09 -0.37 -0.04 0.00 -1.53 0.00 0.00 36.38 34.35 2wwm s VAL 24 CO -0.00 0.20 -0.11 0.00 -3.33 0.00 0.00 175.10 171.85 2wwm s ALA 25 N 1.50 2.91 -0.13 1.54 0.00 -1.26 -1.12 121.76 125.20 2wwm s ALA 25 Ca -0.03 -1.21 -0.09 0.00 0.00 0.00 0.00 51.96 50.63 2wwm s ALA 25 Cb -0.13 -0.90 0.04 0.00 0.00 0.00 0.00 23.12 22.13 2wwm s ALA 25 CO -0.03 0.63 0.32 0.00 0.00 0.00 0.00 175.76 176.68 2wwm s ALA 27 N 0.64 3.73 0.16 0.00 0.00 -1.26 -1.20 121.76 123.82 2wwm s ALA 27 Ca -0.04 -0.95 -0.23 0.00 0.00 0.00 0.00 51.96 50.74 2wwm s ALA 27 Cb -0.05 -2.07 0.07 0.00 0.00 0.00 0.00 23.12 21.07 2wwm s ALA 27 CO -0.04 -0.02 0.60 -0.59 0.00 0.00 0.00 175.76 175.71 2wwm s PHE 28 N -2.30 -0.54 0.36 0.00 -0.12 -0.60 -0.94 117.98 113.84 2wwm s PHE 28 Ca 0.40 0.35 0.09 0.00 -0.05 0.00 0.00 56.93 57.72 2wwm s PHE 28 Cb -0.10 0.56 -0.07 0.00 -0.63 0.00 0.00 43.02 42.78 2wwm s PHE 28 CO 0.35 -0.84 -0.07 0.95 -0.05 0.00 0.00 175.22 175.56 2wwm s THR 29 N -3.70 2.21 0.00 -4.49 -4.23 -0.07 -4.54 115.64 100.83 2wwm s THR 29 Ca 0.01 -2.15 0.00 0.00 -1.18 0.00 0.00 61.69 58.37 2wwm s THR 29 Cb -0.01 -2.73 0.00 0.00 1.34 0.00 0.00 72.50 71.10 2wwm s THR 29 CO -0.13 -0.16 0.00 0.61 -0.54 0.00 0.00 174.62 174.41 2wwm n GLY 30 N -0.84 3.91 2.70 3.99 0.00 -1.26 -1.80 105.19 111.88 2wwm n GLY 30 Ca -0.05 -0.57 -0.21 0.00 0.00 0.00 0.00 46.02 45.19 2wwm n GLY 30 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2wwm s GLU 31 N -2.17 0.02 0.93 1.61 2.56 -0.37 -3.58 118.70 117.71 2wwm s GLU 31 Ca 0.00 0.27 -0.11 0.00 0.00 0.00 0.00 54.97 55.12 2wwm s GLU 31 Cb 0.00 -0.92 0.15 0.00 2.00 0.00 0.00 34.13 35.36 2wwm s GLU 31 CO 0.00 -0.46 1.09 -2.14 -0.56 0.00 0.00 175.26 173.19 2wwm s PRO 32 N 2.21 0.92 -0.44 4.30 0.02 -1.26 -1.04 135.00 139.70 2wwm s PRO 32 Ca 0.04 1.03 -0.45 0.00 0.02 0.00 0.00 61.00 61.64 2wwm s PRO 32 Cb -0.14 -1.75 -0.19 0.00 0.02 0.00 0.00 34.50 32.44 2wwm s PRO 32 CO -0.06 -2.53 1.72 2.41 -0.33 0.00 0.00 177.00 178.21 2wwm n THR 33 N -4.11 0.08 -2.26 0.99 -1.04 -1.23 -4.83 114.28 101.87 2wwm n THR 33 Ca 0.08 -0.02 -0.35 0.00 -2.04 0.00 0.00 64.05 61.71 2wwm n THR 33 Cb 0.54 -0.72 0.00 0.00 -1.82 0.00 0.00 70.33 68.34 2wwm n THR 33 CO 0.00 0.00 0.00 -2.84 -0.64 0.00 0.00 175.07 171.59 2wwm s PRO 34 N 3.62 3.41 0.17 -2.82 0.02 -1.26 -4.92 135.00 133.22 2wwm s PRO 34 Ca 1.05 1.63 -0.30 0.00 0.02 0.00 0.00 61.00 63.41 2wwm s PRO 34 Cb -1.37 -2.06 -0.07 0.00 0.02 0.00 0.00 34.50 31.01 2wwm s PRO 34 CO 0.75 -0.80 0.96 -2.00 -0.33 0.00 0.00 177.00 175.58 2wwm s GLU 35 N -3.20 4.76 -0.19 5.54 2.12 -0.43 -4.88 118.70 122.42 2wwm s GLU 35 Ca 0.71 1.48 -0.09 0.00 0.36 0.00 0.00 54.97 57.44 2wwm s GLU 35 Cb -0.24 -3.33 -0.05 0.00 0.26 0.00 0.00 34.13 30.77 2wwm s GLU 35 CO 0.28 0.34 0.13 0.08 -0.54 0.00 0.00 175.26 175.55 2wwm s VAL 36 N -0.53 5.40 -0.07 3.70 1.01 -1.26 -2.27 120.40 126.38 2wwm s VAL 36 Ca 0.44 0.18 0.01 0.00 0.00 0.00 0.00 61.98 62.62 2wwm s VAL 36 Cb -0.25 -3.44 0.02 0.00 0.00 0.00 0.00 36.38 32.70 2wwm s VAL 36 CO 0.31 0.47 -0.10 -0.89 0.00 0.00 0.00 175.10 174.90 2wwm s THR 37 N 0.13 0.98 -0.08 3.92 2.01 -0.39 -5.02 115.64 117.19 2wwm s THR 37 Ca 0.09 -0.36 -0.01 0.00 0.31 0.00 0.00 61.69 61.72 2wwm s THR 37 Cb -0.11 -0.93 -0.03 0.00 0.01 0.00 0.00 72.50 71.43 2wwm s THR 37 CO -0.01 0.33 -0.00 0.26 -0.69 0.00 0.00 174.62 174.51 2wwm s TRP 38 N 0.93 3.14 0.13 4.92 0.52 -1.26 -0.42 118.94 126.91 2wwm s TRP 38 Ca -0.10 0.18 -0.04 0.00 0.02 0.00 0.00 56.10 56.16 2wwm s TRP 38 Cb -0.15 -1.78 -0.03 0.00 -1.15 0.00 0.00 33.47 30.37 2wwm s TRP 38 CO 0.01 0.46 0.13 -1.54 0.02 0.00 0.00 176.95 176.03 2wwm s SER 39 N -0.92 0.22 -0.14 2.95 1.04 -0.23 -0.18 113.70 116.44 2wwm s SER 39 Ca 0.14 -1.05 -0.06 0.00 0.48 0.00 0.00 55.95 55.46 2wwm s SER 39 Cb -0.11 0.34 0.07 0.00 0.10 0.00 0.00 66.02 66.41 2wwm s SER 39 CO 0.03 -0.77 0.31 0.00 0.98 0.00 0.00 173.24 173.79 2wwm n GLY 41 N 4.99 0.15 1.78 0.00 0.00 -1.25 -2.55 105.19 108.31 2wwm n GLY 41 Ca -0.13 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.69 2wwm n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wwm n GLY 42 N -1.00 1.01 3.32 -0.02 0.00 -1.26 -5.04 105.19 102.20 2wwm n GLY 42 Ca -0.19 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.51 2wwm n GLY 42 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wwm s ARG 43 N -0.41 2.85 0.34 1.61 0.52 -1.06 -5.08 118.95 117.72 2wwm s ARG 43 Ca 0.00 -0.81 -0.29 0.00 -0.52 0.00 0.00 55.73 54.11 2wwm s ARG 43 Cb 0.00 -2.34 -0.11 0.00 0.52 0.00 0.00 34.95 33.03 2wwm s ARG 43 CO 0.00 0.34 1.39 0.21 0.02 0.00 0.00 175.30 177.26 2wwm s LYS 44 N -0.03 4.25 -0.20 3.54 2.20 -1.26 -1.47 119.74 126.77 2wwm s LYS 44 Ca -0.06 2.36 -0.26 0.00 -0.36 0.00 0.00 55.97 57.66 2wwm s LYS 44 Cb -0.15 -3.03 -0.01 0.00 -1.51 0.00 0.00 37.83 33.13 2wwm s LYS 44 CO 0.05 -0.35 0.87 0.42 -0.36 0.00 0.00 175.35 175.98 2wwm s ILE 45 N -1.01 4.83 -0.35 5.43 -1.09 0.75 -4.87 121.20 124.89 2wwm s ILE 45 Ca 0.52 1.69 -0.15 0.00 -2.23 0.00 0.00 60.65 60.47 2wwm s ILE 45 Cb -0.43 -4.16 -0.01 0.00 -1.58 0.00 0.00 42.46 36.28 2wwm s ILE 45 CO 0.56 -0.04 0.36 -1.00 -1.23 0.00 0.00 174.94 173.60 2wwm s HIS 46 N 2.51 3.21 -0.21 3.97 3.76 -1.26 -4.71 115.29 122.56 2wwm s HIS 46 Ca 0.38 -0.05 -0.29 0.00 -0.15 0.00 0.00 55.06 54.96 2wwm s HIS 46 Cb -0.16 -2.68 -0.02 0.00 1.11 0.00 0.00 32.58 30.83 2wwm s HIS 46 CO 0.10 -0.45 1.46 0.45 -0.85 0.00 0.00 174.74 175.45 2wwm s SER 47 N 1.74 6.62 0.28 1.40 0.15 -1.26 -4.86 113.70 117.77 2wwm s SER 47 Ca 0.12 1.61 0.11 0.00 0.70 0.00 0.00 55.95 58.48 2wwm s SER 47 Cb -0.17 -2.54 -0.05 0.00 -1.71 0.00 0.00 66.02 61.56 2wwm s SER 47 CO 0.12 -1.05 -0.12 -1.10 1.20 0.00 0.00 173.24 172.29 2wwm s GLN 48 N 4.19 1.92 0.18 5.44 -0.21 -1.15 -4.93 119.66 125.09 2wwm s GLN 48 Ca 0.64 -1.66 0.06 0.00 0.02 0.00 0.00 55.36 54.42 2wwm s GLN 48 Cb -0.23 -1.91 0.03 0.00 1.00 0.00 0.00 33.01 31.90 2wwm s GLN 48 CO 0.24 0.32 1.41 1.49 -2.12 0.00 0.00 175.29 176.63 2wwm h GLU 49 N 2.10 0.09 0.06 2.91 4.81 -1.95 -3.38 114.58 119.22 2wwm h GLU 49 Ca -0.42 -0.10 -0.27 0.00 -0.13 0.00 0.00 59.36 58.44 2wwm h GLU 49 Cb 1.26 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.64 2wwm h GLU 49 CO 0.61 0.88 -1.47 1.96 -0.73 0.00 0.00 179.01 180.26 2wwm h GLN 50 N 0.05 0.13 0.00 1.92 4.20 -1.96 -3.49 115.11 115.96 2wwm h GLN 50 Ca -0.02 -0.23 0.00 0.00 0.06 0.00 0.00 58.65 58.46 2wwm h GLN 50 Cb 1.47 0.08 0.00 0.00 0.30 0.00 0.00 27.48 29.34 2wwm h GLN 50 CO 0.12 1.11 0.00 0.41 -0.67 0.00 0.00 178.83 179.80 2wwm n GLY 51 N 1.67 -1.04 0.00 3.46 0.00 -1.26 -4.99 105.19 103.03 2wwm n GLY 51 Ca -0.30 -1.42 0.10 0.00 0.00 0.00 0.00 46.02 44.40 2wwm n GLY 51 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wwm n ARG 52 N 0.00 0.37 -3.78 1.61 1.74 -1.26 -4.92 116.66 110.42 2wwm n ARG 52 Ca 0.00 -0.08 -0.36 0.00 -0.77 0.00 0.00 57.85 56.65 2wwm n ARG 52 Cb 0.00 -1.49 -0.09 0.00 -1.02 0.00 0.00 32.46 29.86 2wwm n ARG 52 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 2wwm s PHE 53 N -3.15 3.30 -0.02 -1.55 0.40 -1.26 -0.24 117.98 115.46 2wwm s PHE 53 Ca 0.02 0.15 0.02 0.00 -0.60 0.00 0.00 56.93 56.52 2wwm s PHE 53 Cb 0.15 -2.19 0.00 0.00 0.51 0.00 0.00 43.02 41.49 2wwm s PHE 53 CO 0.86 0.10 -0.07 -1.01 0.70 0.00 0.00 175.22 175.81 2wwm s HIS 54 N 0.77 0.72 -0.11 0.36 3.76 0.14 -2.96 115.29 117.97 2wwm s HIS 54 Ca 0.06 -0.16 -0.00 0.00 -0.15 0.00 0.00 55.06 54.81 2wwm s HIS 54 Cb -0.13 -0.52 0.02 0.00 1.11 0.00 0.00 32.58 33.06 2wwm s HIS 54 CO 0.02 -0.07 -0.09 0.42 -0.85 0.00 0.00 174.74 174.17 2wwm s ILE 55 N 0.15 1.10 -0.19 0.60 1.01 -1.26 0.60 121.20 123.21 2wwm s ILE 55 Ca -0.02 -0.34 -0.04 0.00 0.00 0.00 0.00 60.65 60.25 2wwm s ILE 55 Cb -0.07 -1.10 -0.02 0.00 0.01 0.00 0.00 42.46 41.28 2wwm s ILE 55 CO -0.00 0.38 -0.03 -1.61 0.00 0.00 0.00 174.94 173.68 2wwm s GLU 56 N 1.62 3.55 -0.01 2.79 0.41 -0.39 -4.96 118.70 121.71 2wwm s GLU 56 Ca 0.04 -0.56 0.07 0.00 -0.41 0.00 0.00 54.97 54.11 2wwm s GLU 56 Cb -0.13 -3.00 -0.02 0.00 -1.78 0.00 0.00 34.13 29.20 2wwm s GLU 56 CO -0.08 0.01 -0.23 -0.80 -0.49 0.00 0.00 175.26 173.67 2wwm s ASN 57 N 0.97 2.74 0.00 -0.19 0.01 -1.26 -0.00 114.94 117.20 2wwm s ASN 57 Ca 0.01 -0.44 0.00 0.00 -0.71 0.00 0.00 52.86 51.72 2wwm s ASN 57 Cb -0.14 -0.29 0.00 0.00 0.41 0.00 0.00 41.25 41.22 2wwm s ASN 57 CO 0.01 0.27 0.00 0.35 -1.51 0.00 0.00 177.10 176.23 2wwm n THR 58 N 2.40 0.00 0.24 1.60 -2.24 1.00 -5.00 114.28 112.28 2wwm n THR 58 Ca -0.16 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.71 2wwm n THR 58 Cb 0.52 0.00 0.60 0.00 -2.10 0.00 0.00 70.33 69.36 2wwm n THR 58 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 2wwm h ASP 59 N 0.00 0.00 0.00 3.42 3.32 -1.98 -3.31 116.42 117.87 2wwm h ASP 59 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2wwm h ASP 59 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 2wwm h ASP 59 CO 0.00 0.15 -0.03 -0.90 -1.72 0.00 0.00 179.24 176.75 2wwm n ASP 60 N -4.04 0.44 -3.76 6.45 5.68 -1.26 -4.69 116.55 115.35 2wwm n ASP 60 Ca -0.02 -1.28 -0.13 0.00 -0.50 0.00 0.00 54.79 52.85 2wwm n ASP 60 Cb 0.24 -0.02 -0.10 0.00 -1.14 0.00 0.00 41.12 40.10 2wwm n ASP 60 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 2wwm s LEU 61 N -0.24 0.79 -0.03 -2.12 2.96 -1.25 -1.56 118.68 117.22 2wwm s LEU 61 Ca 0.00 0.50 0.04 0.00 -0.22 0.00 0.00 54.13 54.45 2wwm s LEU 61 Cb 0.00 1.16 -0.00 0.00 0.50 0.00 0.00 46.19 47.85 2wwm s LEU 61 CO 0.00 -0.20 -0.15 0.28 -1.32 0.00 0.00 176.35 174.96 2wwm s THR 62 N -0.24 1.26 -0.09 3.68 -1.32 -0.34 -0.00 115.64 118.58 2wwm s THR 62 Ca -0.04 -0.63 0.04 0.00 -1.21 0.00 0.00 61.69 59.86 2wwm s THR 62 Cb -0.03 -1.08 -0.00 0.00 -1.51 0.00 0.00 72.50 69.88 2wwm s THR 62 CO 0.01 0.37 -0.23 -0.89 -2.21 0.00 0.00 174.62 171.67 2wwm s THR 63 N 0.00 1.99 -0.23 5.08 2.01 1.00 -1.21 115.64 124.28 2wwm s THR 63 Ca -0.02 -0.99 -0.05 0.00 0.31 0.00 0.00 61.69 60.94 2wwm s THR 63 Cb -0.10 -1.71 -0.02 0.00 0.01 0.00 0.00 72.50 70.68 2wwm s THR 63 CO 0.01 0.55 -0.00 -0.22 -0.69 0.00 0.00 174.62 174.27 2wwm s LEU 64 N 0.24 3.11 -0.11 4.42 2.96 -0.28 -1.26 118.68 127.76 2wwm s LEU 64 Ca -0.15 -0.31 0.03 0.00 -0.22 0.00 0.00 54.13 53.48 2wwm s LEU 64 Cb -0.17 -1.80 -0.00 0.00 0.50 0.00 0.00 46.19 44.71 2wwm s LEU 64 CO 0.07 -0.01 -0.21 -0.63 -1.32 0.00 0.00 176.35 174.25 2wwm s ILE 65 N 1.44 2.34 -0.21 6.68 1.01 0.20 -1.89 121.20 130.76 2wwm s ILE 65 Ca 0.05 -0.92 0.01 0.00 0.00 0.00 0.00 60.65 59.80 2wwm s ILE 65 Cb -0.15 -1.92 0.04 0.00 0.01 0.00 0.00 42.46 40.45 2wwm s ILE 65 CO -0.00 0.55 -0.12 -0.63 0.00 0.00 0.00 174.94 174.74 2wwm s ILE 66 N 0.35 1.84 0.47 2.92 1.01 -0.50 0.26 121.20 127.56 2wwm s ILE 66 Ca -0.17 -1.16 -0.09 0.00 0.00 0.00 0.00 60.65 59.24 2wwm s ILE 66 Cb -0.17 -1.88 -0.05 0.00 0.01 0.00 0.00 42.46 40.36 2wwm s ILE 66 CO 0.08 0.18 0.83 -0.04 0.00 0.00 0.00 174.94 175.99 2wwm s MET 67 N 1.30 3.68 -1.17 2.79 -1.94 0.67 -1.26 119.30 123.37 2wwm s MET 67 Ca -0.02 0.46 -0.24 0.00 -1.71 0.00 0.00 55.69 54.18 2wwm s MET 67 Cb -0.17 -2.32 0.03 0.00 2.01 0.00 0.00 34.83 34.39 2wwm s MET 67 CO -0.08 -0.20 0.46 -3.47 -0.01 0.00 0.00 175.02 171.72 2wwm n ASP 68 N -1.88 -2.52 -4.69 3.03 -0.08 -1.18 -4.75 116.55 104.48 2wwm n ASP 68 Ca 0.03 -1.18 -0.43 0.00 -1.51 0.00 0.00 54.79 51.69 2wwm n ASP 68 Cb 0.54 -1.43 -0.02 0.00 2.34 0.00 0.00 41.12 42.56 2wwm n ASP 68 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 2wwm n VAL 69 N -4.58 1.43 -4.28 5.18 0.31 -0.41 -4.55 118.33 111.43 2wwm n VAL 69 Ca -0.15 -0.36 -0.26 0.00 -0.01 0.00 0.00 64.34 63.57 2wwm n VAL 69 Cb 0.54 -1.55 -0.08 0.00 -0.91 0.00 0.00 33.84 31.83 2wwm n VAL 69 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 2wwm s GLN 70 N -1.08 2.14 0.32 5.55 -0.21 -1.26 0.76 119.66 125.88 2wwm s GLN 70 Ca 0.62 -1.90 0.06 0.00 0.02 0.00 0.00 55.36 54.16 2wwm s GLN 70 Cb -0.60 -1.89 0.56 0.00 1.00 0.00 0.00 33.01 32.08 2wwm s GLN 70 CO 0.55 -0.07 1.79 0.87 -2.12 0.00 0.00 175.29 176.32 2wwm h LYS 71 N 1.56 0.33 0.00 2.91 1.57 -1.96 -2.28 116.57 118.70 2wwm h LYS 71 Ca -0.43 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.24 2wwm h LYS 71 Cb 1.25 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.53 2wwm h LYS 71 CO 0.73 0.56 0.00 0.00 -0.57 0.00 0.00 179.45 180.16 2wwm n GLN 72 N -4.15 0.06 0.23 3.15 10.64 -1.26 -2.48 117.38 123.56 2wwm n GLN 72 Ca -0.01 0.25 0.12 0.00 -1.83 0.00 0.00 57.00 55.54 2wwm n GLN 72 Cb 0.37 -1.60 0.35 0.00 -0.86 0.00 0.00 30.24 28.50 2wwm n GLN 72 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.06 174.79 2wwm h ASP 73 N 0.00 0.00 -4.14 2.61 3.32 -1.82 -3.46 116.42 112.92 2wwm h ASP 73 Ca 0.00 0.00 -0.52 0.00 0.02 0.00 0.00 57.03 56.53 2wwm h ASP 73 Cb 0.34 0.00 0.12 0.00 0.22 0.00 0.00 39.33 40.00 2wwm h ASP 73 CO 0.00 0.08 0.42 -0.83 -1.72 0.00 0.00 179.24 177.20 2wwm s GLY 74 N -4.24 2.49 0.00 2.75 0.00 -1.03 -4.95 107.32 102.34 2wwm s GLY 74 Ca 0.04 0.85 0.00 0.00 0.00 0.00 0.00 44.72 45.61 2wwm s GLY 74 CO 0.63 1.23 0.00 0.61 0.00 0.00 0.00 173.10 175.58 2wwm n GLY 75 N 0.20 0.59 3.62 0.20 0.00 -0.23 -4.98 105.19 104.60 2wwm n GLY 75 Ca 0.13 -1.86 -0.42 0.00 0.00 0.00 0.00 46.02 43.86 2wwm n GLY 75 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2wwm s LEU 76 N 0.00 4.01 -0.08 0.99 2.96 -1.26 -0.58 118.68 124.72 2wwm s LEU 76 Ca 0.00 0.80 -0.04 0.00 -0.22 0.00 0.00 54.13 54.67 2wwm s LEU 76 Cb 0.00 -3.30 -0.04 0.00 0.50 0.00 0.00 46.19 43.35 2wwm s LEU 76 CO 0.00 -0.77 0.10 -0.31 -1.32 0.00 0.00 176.35 174.04 2wwm s TYR 77 N 3.35 3.42 -0.14 5.38 1.51 0.32 -3.91 117.35 127.27 2wwm s TYR 77 Ca 0.39 0.36 0.00 0.00 -1.01 0.00 0.00 57.07 56.81 2wwm s TYR 77 Cb -0.13 -1.85 -0.01 0.00 -0.11 0.00 0.00 41.96 39.86 2wwm s TYR 77 CO 0.15 0.62 -0.15 0.99 -1.11 0.00 0.00 175.55 176.05 2wwm s THR 78 N -1.05 2.78 -0.20 -0.71 2.01 0.56 -0.95 115.64 118.09 2wwm s THR 78 Ca 0.17 -0.74 -0.18 0.00 0.31 0.00 0.00 61.69 61.25 2wwm s THR 78 Cb -0.12 -2.17 -0.03 0.00 0.01 0.00 0.00 72.50 70.19 2wwm s THR 78 CO 0.07 0.52 0.49 -0.22 -0.69 0.00 0.00 174.62 174.78 2wwm s LEU 79 N 0.65 4.15 0.13 4.42 2.96 0.72 -1.07 118.68 130.64 2wwm s LEU 79 Ca -0.08 0.64 0.10 0.00 -0.22 0.00 0.00 54.13 54.57 2wwm s LEU 79 Cb -0.16 -2.66 -0.04 0.00 0.50 0.00 0.00 46.19 43.83 2wwm s LEU 79 CO 0.02 -0.15 -0.22 -0.44 -1.32 0.00 0.00 176.35 174.25 2wwm s SER 80 N 1.12 3.65 0.02 3.68 0.01 0.44 -0.81 113.70 121.81 2wwm s SER 80 Ca 0.23 -0.65 0.02 0.00 1.31 0.00 0.00 55.95 56.86 2wwm s SER 80 Cb -0.15 -0.41 -0.01 0.00 0.21 0.00 0.00 66.02 65.65 2wwm s SER 80 CO 0.09 0.17 -0.08 -0.76 0.41 0.00 0.00 173.24 173.08 2wwm s LEU 81 N -2.16 2.14 -0.02 2.44 1.43 0.73 -1.26 118.68 121.98 2wwm s LEU 81 Ca 0.17 -0.34 -0.09 0.00 -1.03 0.00 0.00 54.13 52.84 2wwm s LEU 81 Cb -0.10 -0.28 0.01 0.00 0.03 0.00 0.00 46.19 45.85 2wwm s LEU 81 CO 0.09 -0.05 0.19 -0.83 0.23 0.00 0.00 176.35 175.98 2wwm s GLY 82 N -0.88 -0.05 0.00 -3.19 0.00 -0.96 -1.65 107.32 100.59 2wwm s GLY 82 Ca -0.03 0.15 0.00 0.00 0.00 0.00 0.00 44.72 44.84 2wwm s GLY 82 CO 0.00 0.01 0.00 1.16 0.00 0.00 0.00 173.10 174.28 2wwm n ASN 83 N 1.81 0.00 0.00 1.64 0.23 -0.34 -1.32 115.26 117.29 2wwm n ASN 83 Ca -0.20 -0.65 0.09 0.00 -0.53 0.00 0.00 54.58 53.29 2wwm n ASN 83 Cb 0.56 0.00 0.45 0.00 -2.08 0.00 0.00 39.78 38.71 2wwm n ASN 83 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 2wwm n GLU 84 N 0.00 0.15 0.00 -3.83 4.71 -1.26 -3.13 120.64 117.28 2wwm n GLU 84 Ca 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 57.16 57.29 2wwm n GLU 84 Cb 0.00 -1.50 0.00 0.00 -1.01 0.00 0.00 31.44 28.93 2wwm n GLU 84 CO 0.00 0.00 0.00 1.19 0.09 0.00 0.00 177.13 178.41 2wwm n PHE 85 N -1.38 0.00 -1.59 -0.32 3.72 -1.26 -5.11 117.46 111.51 2wwm n PHE 85 Ca 0.07 -0.40 0.00 0.00 -0.05 0.00 0.00 57.45 57.07 2wwm n PHE 85 Cb 0.18 -0.04 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 2wwm n PHE 85 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2wwm n GLY 86 N -0.40 0.25 3.35 1.37 0.00 -1.18 -4.51 105.19 104.06 2wwm n GLY 86 Ca 0.00 -1.60 -0.10 0.00 0.00 0.00 0.00 46.02 44.31 2wwm n GLY 86 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2wwm s SER 87 N -4.00 0.06 0.09 1.61 1.04 -1.26 -1.20 113.70 110.04 2wwm s SER 87 Ca 0.00 -1.15 -0.19 0.00 0.48 0.00 0.00 55.95 55.09 2wwm s SER 87 Cb 0.00 0.45 0.04 0.00 0.10 0.00 0.00 66.02 66.62 2wwm s SER 87 CO 0.00 -0.94 0.46 -0.62 0.98 0.00 0.00 173.24 173.12 2wwm s ASP 88 N -3.08 -0.34 -0.08 7.02 2.15 -0.66 -4.73 116.67 116.96 2wwm s ASP 88 Ca 0.29 -0.08 -0.20 0.00 0.43 0.00 0.00 52.55 53.00 2wwm s ASP 88 Cb 0.04 0.48 0.04 0.00 -0.30 0.00 0.00 42.92 43.19 2wwm s ASP 88 CO 0.09 -0.79 0.46 -0.55 -0.17 0.00 0.00 175.17 174.21 2wwm s SER 89 N -2.41 -0.41 0.12 -0.34 0.15 -1.26 -0.19 113.70 109.36 2wwm s SER 89 Ca -0.01 0.55 -0.24 0.00 0.70 0.00 0.00 55.95 56.94 2wwm s SER 89 Cb 0.00 0.60 0.07 0.00 -1.71 0.00 0.00 66.02 64.98 2wwm s SER 89 CO -0.07 -0.39 0.62 0.00 1.20 0.00 0.00 173.24 174.60 2wwm s ALA 90 N -0.76 -1.63 0.17 5.45 0.00 0.01 -5.00 121.76 120.00 2wwm s ALA 90 Ca -0.08 0.63 0.09 0.00 0.00 0.00 0.00 51.96 52.59 2wwm s ALA 90 Cb -0.03 0.75 -0.04 0.00 0.00 0.00 0.00 23.12 23.79 2wwm s ALA 90 CO 0.04 -0.71 -0.19 0.95 0.00 0.00 0.00 175.76 175.85 2wwm s THR 91 N -3.38 1.90 -0.03 0.00 -4.23 -1.26 -0.20 115.64 108.44 2wwm s THR 91 Ca -0.00 -1.95 0.01 0.00 -1.18 0.00 0.00 61.69 58.56 2wwm s THR 91 Cb -0.01 -1.90 0.02 0.00 1.34 0.00 0.00 72.50 71.96 2wwm s THR 91 CO -0.10 -0.30 -0.02 0.54 -0.54 0.00 0.00 174.62 174.20 2wwm s VAL 92 N -2.04 0.33 -0.44 2.29 0.11 -0.12 -4.52 120.40 116.02 2wwm s VAL 92 Ca 0.17 -0.02 -0.22 0.00 -2.93 0.00 0.00 61.98 58.97 2wwm s VAL 92 Cb -0.06 -0.39 0.02 0.00 -1.53 0.00 0.00 36.38 34.43 2wwm s VAL 92 CO 0.07 0.17 0.73 0.21 -3.33 0.00 0.00 175.10 172.96 2wwm s ASN 93 N 0.86 6.39 -0.15 3.54 3.84 -0.18 -0.52 114.94 128.71 2wwm s ASN 93 Ca -0.10 -0.14 -0.22 0.00 0.21 0.00 0.00 52.86 52.61 2wwm s ASN 93 Cb -0.13 -2.36 -0.03 0.00 -0.55 0.00 0.00 41.25 38.18 2wwm s ASN 93 CO -0.01 -0.85 0.65 -0.63 -2.79 0.00 0.00 177.10 173.47 2wwm s ILE 94 N 3.11 5.03 0.00 -5.21 1.01 0.25 -1.95 121.20 123.44 2wwm s ILE 94 Ca 0.27 1.27 0.03 0.00 0.00 0.00 0.00 60.65 62.22 2wwm s ILE 94 Cb -0.13 -3.97 -0.03 0.00 0.01 0.00 0.00 42.46 38.33 2wwm s ILE 94 CO 0.21 0.17 -0.05 -1.00 0.00 0.00 0.00 174.94 174.26 2wwm s HIS 95 N 1.48 2.93 -0.41 3.97 3.76 0.30 -1.06 115.29 126.25 2wwm s HIS 95 Ca 0.32 -0.01 -0.00 0.00 -0.15 0.00 0.00 55.06 55.21 2wwm s HIS 95 Cb -0.16 -1.62 0.11 0.00 1.11 0.00 0.00 32.58 32.02 2wwm s HIS 95 CO 0.13 0.39 0.18 0.42 -0.85 0.00 0.00 174.74 175.01 2wwm s ILE 96 N -1.02 2.98 -0.05 0.60 -1.09 -1.26 -1.94 121.20 119.41 2wwm s ILE 96 Ca 0.18 -2.30 -0.30 0.00 -2.23 0.00 0.00 60.65 56.00 2wwm s ILE 96 Cb -0.11 -3.08 -0.09 0.00 -1.58 0.00 0.00 42.46 37.61 2wwm s ILE 96 CO 0.08 -0.69 2.03 0.54 -1.23 0.00 0.00 174.94 175.67 2wwm n ARG 97 N 4.31 2.50 0.00 2.79 1.74 -0.94 -4.90 116.66 122.17 2wwm n ARG 97 Ca 0.01 0.87 0.13 0.00 -0.77 0.00 0.00 57.85 58.09 2wwm n ARG 97 Cb 0.41 -2.99 0.42 0.00 -1.02 0.00 0.00 32.46 29.27 2wwm n ARG 97 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 2wwm n SER 98 N 8.46 0.41 0.00 0.55 7.64 -1.26 -3.54 113.62 125.88 2wwm n SER 98 Ca 0.23 -0.16 0.00 0.00 1.01 0.00 0.00 58.87 59.95 2wwm n SER 98 Cb 0.39 -0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.58 2wwm n SER 98 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33