#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wwm s SER 10 N 0.00 -0.75 0.79 1.61 0.15 -0.63 -4.88 113.70 109.98 2wwm s SER 10 Ca 0.00 0.94 -0.11 0.00 0.70 0.00 0.00 55.95 57.48 2wwm s SER 10 Cb 0.00 1.82 0.07 0.00 -1.71 0.00 0.00 66.02 66.19 2wwm s SER 10 CO 0.00 -0.14 1.09 -2.16 1.20 0.00 0.00 173.24 173.23 2wwm s PRO 11 N 2.62 2.13 0.49 5.44 0.04 -1.26 -0.02 135.00 144.45 2wwm s PRO 11 Ca -0.02 1.07 -0.23 0.00 0.04 0.00 0.00 61.00 61.86 2wwm s PRO 11 Cb -0.08 -1.89 -0.06 0.00 0.04 0.00 0.00 34.50 32.50 2wwm s PRO 11 CO -0.18 -1.70 1.31 -2.14 0.04 0.00 0.00 177.00 174.34 2wwm s PRO 12 N -4.93 3.47 0.13 0.56 0.02 -1.26 -4.30 135.00 128.69 2wwm s PRO 12 Ca 0.61 2.14 -0.20 0.00 0.02 0.00 0.00 61.00 63.57 2wwm s PRO 12 Cb -0.17 -2.41 0.05 0.00 0.02 0.00 0.00 34.50 31.99 2wwm s PRO 12 CO 0.56 -0.89 0.51 0.00 -0.33 0.00 0.00 177.00 176.85 2wwm s PHE 14 N -3.64 3.22 0.07 0.00 0.08 -1.26 -0.75 117.98 115.70 2wwm s PHE 14 Ca 0.01 -0.11 -0.19 0.00 0.12 0.00 0.00 56.93 56.76 2wwm s PHE 14 Cb 0.00 -2.58 -0.10 0.00 -0.57 0.00 0.00 43.02 39.77 2wwm s PHE 14 CO -0.11 -0.40 1.47 1.25 -0.10 0.00 0.00 175.22 177.32 2wwm h LEU 15 N 8.63 0.45 -7.83 -0.37 5.85 -1.54 -3.43 115.31 117.07 2wwm h LEU 15 Ca -0.30 -0.36 -0.54 0.00 0.84 0.00 0.00 57.88 57.51 2wwm h LEU 15 Cb 1.15 -0.12 -0.36 0.00 0.37 0.00 0.00 40.66 41.70 2wwm h LEU 15 CO 0.67 0.71 -0.81 -0.13 -0.34 0.00 0.00 178.44 178.53 2wwm s ARG 16 N -4.76 1.78 0.38 1.25 0.52 -1.09 -4.96 118.95 112.07 2wwm s ARG 16 Ca -0.14 -0.38 -0.20 0.00 -0.52 0.00 0.00 55.73 54.50 2wwm s ARG 16 Cb 0.07 -1.68 -0.10 0.00 0.52 0.00 0.00 34.95 33.76 2wwm s ARG 16 CO 0.75 -0.18 0.87 0.12 0.02 0.00 0.00 175.30 176.89 2wwm s PHE 17 N 1.37 3.38 0.19 -0.53 5.36 -1.26 -1.55 117.98 124.93 2wwm s PHE 17 Ca -0.00 1.49 -0.30 0.00 -0.96 0.00 0.00 56.93 57.16 2wwm s PHE 17 Cb -0.14 -2.75 -0.08 0.00 -0.34 0.00 0.00 43.02 39.72 2wwm s PHE 17 CO -0.05 0.01 1.23 -1.25 -1.46 0.00 0.00 175.22 173.70 2wwm s PRO 18 N -2.95 4.46 0.10 10.12 0.04 -1.25 -4.81 135.00 140.71 2wwm s PRO 18 Ca 0.57 1.93 0.02 0.00 0.04 0.00 0.00 61.00 63.57 2wwm s PRO 18 Cb -0.11 -3.23 -0.04 0.00 0.04 0.00 0.00 34.50 31.17 2wwm s PRO 18 CO 0.16 -0.14 0.19 1.03 0.04 0.00 0.00 177.00 178.27 2wwm s ARG 19 N -0.19 3.22 0.54 4.56 1.81 -1.26 -4.63 118.95 123.01 2wwm s ARG 19 Ca 0.54 -0.61 -0.22 0.00 -1.72 0.00 0.00 55.73 53.73 2wwm s ARG 19 Cb -0.34 -2.89 -0.05 0.00 -0.45 0.00 0.00 34.95 31.23 2wwm s ARG 19 CO 0.37 0.56 1.35 -1.25 -0.68 0.00 0.00 175.30 175.65 2wwm s PRO 20 N -2.76 3.18 -0.01 3.54 0.04 -1.26 -4.78 135.00 132.95 2wwm s PRO 20 Ca 0.33 2.22 0.06 0.00 0.04 0.00 0.00 61.00 63.64 2wwm s PRO 20 Cb -0.12 -2.27 -0.02 0.00 0.04 0.00 0.00 34.50 32.14 2wwm s PRO 20 CO 0.26 -1.16 -0.19 0.14 0.04 0.00 0.00 177.00 176.10 2wwm s VAL 21 N -1.31 1.47 -0.17 -0.36 -7.23 -0.55 -4.99 120.40 107.26 2wwm s VAL 21 Ca 0.71 -0.83 0.01 0.00 -1.81 0.00 0.00 61.98 60.05 2wwm s VAL 21 Cb -0.40 -1.23 0.02 0.00 0.56 0.00 0.00 36.38 35.33 2wwm s VAL 21 CO 0.47 0.38 -0.16 -0.60 -0.31 0.00 0.00 175.10 174.89 2wwm s ARG 22 N -0.52 2.58 0.03 4.82 3.52 -1.26 -0.11 118.95 128.01 2wwm s ARG 22 Ca 0.07 -0.74 -0.00 0.00 -0.13 0.00 0.00 55.73 54.93 2wwm s ARG 22 Cb -0.07 -2.37 -0.02 0.00 -1.56 0.00 0.00 34.95 30.92 2wwm s ARG 22 CO -0.00 -0.26 -0.03 0.54 -0.81 0.00 0.00 175.30 174.74 2wwm s VAL 23 N 1.38 0.14 0.10 7.11 0.11 -0.52 -4.99 120.40 123.73 2wwm s VAL 23 Ca 0.04 -1.06 -0.30 0.00 -2.93 0.00 0.00 61.98 57.72 2wwm s VAL 23 Cb -0.14 -0.48 -0.06 0.00 -1.53 0.00 0.00 36.38 34.18 2wwm s VAL 23 CO -0.11 -0.58 1.12 -0.69 -3.33 0.00 0.00 175.10 171.51 2wwm s VAL 24 N -1.86 4.10 0.05 2.04 1.01 -1.26 -0.47 120.40 124.01 2wwm s VAL 24 Ca -0.12 1.63 -0.36 0.00 0.00 0.00 0.00 61.98 63.13 2wwm s VAL 24 Cb -0.07 -4.04 -0.16 0.00 0.00 0.00 0.00 36.38 32.11 2wwm s VAL 24 CO -0.02 0.20 1.47 -0.24 0.00 0.00 0.00 175.10 176.50 2wwm n SER 25 N 3.21 2.13 0.00 3.32 2.88 0.87 -1.21 113.62 124.82 2wwm n SER 25 Ca 0.06 1.10 0.00 0.00 -1.33 0.00 0.00 58.87 58.69 2wwm n SER 25 Cb 0.47 -1.24 0.00 0.00 -0.75 0.00 0.00 64.21 62.69 2wwm n SER 25 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2wwm n GLY 26 N 3.01 0.82 3.98 0.46 0.00 0.11 -4.95 105.19 108.61 2wwm n GLY 26 Ca 0.19 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.01 2wwm n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wwm s ALA 27 N -2.24 4.04 0.47 4.61 0.00 -0.35 -4.42 121.76 123.87 2wwm s ALA 27 Ca 0.00 -1.33 -0.22 0.00 0.00 0.00 0.00 51.96 50.40 2wwm s ALA 27 Cb 0.00 -1.93 -0.07 0.00 0.00 0.00 0.00 23.12 21.12 2wwm s ALA 27 CO 0.00 -0.40 1.14 -2.00 0.00 0.00 0.00 175.76 174.51 2wwm s GLU 28 N -4.50 3.70 -0.04 0.00 -6.30 -1.24 -0.39 118.70 109.94 2wwm s GLU 28 Ca 0.51 1.70 -0.03 0.00 -2.50 0.00 0.00 54.97 54.66 2wwm s GLU 28 Cb -0.10 -2.32 0.02 0.00 0.00 0.00 0.00 34.13 31.73 2wwm s GLU 28 CO 0.36 -0.58 0.10 0.00 0.02 0.00 0.00 175.26 175.16 2wwm s ALA 29 N -1.62 -0.23 0.00 6.30 0.00 -0.76 -4.85 121.76 120.61 2wwm s ALA 29 Ca 0.65 0.36 0.02 0.00 0.00 0.00 0.00 51.96 52.99 2wwm s ALA 29 Cb -0.27 -0.23 -0.01 0.00 0.00 0.00 0.00 23.12 22.62 2wwm s ALA 29 CO 0.32 -0.07 -0.05 -2.00 0.00 0.00 0.00 175.76 173.95 2wwm s GLU 30 N 0.35 0.42 -0.06 0.00 2.12 -1.26 -0.82 118.70 119.45 2wwm s GLU 30 Ca -0.02 -0.28 -0.01 0.00 0.36 0.00 0.00 54.97 55.01 2wwm s GLU 30 Cb -0.04 -0.36 -0.03 0.00 0.26 0.00 0.00 34.13 33.95 2wwm s GLU 30 CO -0.01 0.09 0.02 -0.51 -0.54 0.00 0.00 175.26 174.31 2wwm s LEU 31 N -0.38 3.64 -0.03 2.70 1.43 0.16 -4.90 118.68 121.30 2wwm s LEU 31 Ca -0.00 0.13 0.03 0.00 -1.03 0.00 0.00 54.13 53.26 2wwm s LEU 31 Cb -0.03 -1.91 -0.00 0.00 0.03 0.00 0.00 46.19 44.27 2wwm s LEU 31 CO -0.00 0.35 -0.12 -0.54 0.23 0.00 0.00 176.35 176.27 2wwm s LYS 32 N -1.11 1.25 0.12 1.70 1.02 -1.26 -0.90 119.74 120.57 2wwm s LYS 32 Ca 0.16 -0.43 -0.02 0.00 0.02 0.00 0.00 55.97 55.69 2wwm s LYS 32 Cb -0.11 -1.14 -0.04 0.00 -0.52 0.00 0.00 37.83 36.02 2wwm s LYS 32 CO 0.05 0.18 0.08 0.00 -0.92 0.00 0.00 175.35 174.74 2wwm s VAL 34 N -4.02 1.35 -0.06 0.00 1.01 -0.60 -0.58 120.40 117.51 2wwm s VAL 34 Ca 0.21 -0.56 0.04 0.00 0.00 0.00 0.00 61.98 61.67 2wwm s VAL 34 Cb 0.07 -1.25 0.00 0.00 0.00 0.00 0.00 36.38 35.20 2wwm s VAL 34 CO -0.00 0.41 -0.18 -0.69 0.00 0.00 0.00 175.10 174.64 2wwm s VAL 35 N 1.01 1.52 0.39 2.92 1.01 -0.34 -1.26 120.40 125.64 2wwm s VAL 35 Ca -0.07 -0.74 0.08 0.00 0.00 0.00 0.00 61.98 61.25 2wwm s VAL 35 Cb -0.15 -1.32 -0.07 0.00 0.00 0.00 0.00 36.38 34.84 2wwm s VAL 35 CO -0.01 0.44 -0.01 -0.76 0.00 0.00 0.00 175.10 174.76 2wwm s LEU 36 N 0.22 2.86 0.00 3.92 1.43 0.07 -4.61 118.68 122.56 2wwm s LEU 36 Ca -0.09 -1.30 0.00 0.00 -1.03 0.00 0.00 54.13 51.71 2wwm s LEU 36 Cb -0.14 -0.97 0.00 0.00 0.03 0.00 0.00 46.19 45.11 2wwm s LEU 36 CO 0.04 -0.39 0.00 0.61 0.23 0.00 0.00 176.35 176.84 2wwm n GLY 37 N -0.94 4.36 3.01 -3.19 0.00 -1.26 -1.11 105.19 106.06 2wwm n GLY 37 Ca -0.05 -1.26 -0.27 0.00 0.00 0.00 0.00 46.02 44.45 2wwm n GLY 37 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2wwm s GLU 38 N -3.24 1.86 0.91 1.61 0.41 0.97 -3.40 118.70 117.83 2wwm s GLU 38 Ca 0.00 -0.44 -0.11 0.00 -0.41 0.00 0.00 54.97 54.01 2wwm s GLU 38 Cb 0.00 -1.63 0.14 0.00 -1.78 0.00 0.00 34.13 30.86 2wwm s GLU 38 CO 0.00 -0.07 1.09 -2.14 -0.49 0.00 0.00 175.26 173.65 2wwm s PRO 39 N 1.01 1.10 -0.08 0.39 0.02 -1.26 -1.61 135.00 134.58 2wwm s PRO 39 Ca -0.07 0.96 -0.39 0.00 0.02 0.00 0.00 61.00 61.52 2wwm s PRO 39 Cb -0.15 -1.78 -0.18 0.00 0.02 0.00 0.00 34.50 32.42 2wwm s PRO 39 CO -0.01 -2.39 1.38 -2.30 -0.33 0.00 0.00 177.00 173.36 2wwm n PRO 40 N -4.00 0.73 -2.35 5.54 -0.02 -1.22 -4.85 135.00 128.82 2wwm n PRO 40 Ca 0.07 0.26 -0.37 0.00 -2.02 0.00 0.00 63.50 61.44 2wwm n PRO 40 Cb 0.54 -1.86 -0.02 0.00 -0.02 0.00 0.00 33.50 32.14 2wwm n PRO 40 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 2wwm s PRO 41 N 1.27 3.98 0.13 0.52 0.02 -1.26 -4.89 135.00 134.76 2wwm s PRO 41 Ca 0.91 1.72 -0.27 0.00 0.02 0.00 0.00 61.00 63.38 2wwm s PRO 41 Cb -1.12 -2.54 -0.07 0.00 0.02 0.00 0.00 34.50 30.79 2wwm s PRO 41 CO 0.57 -0.35 0.85 0.54 -0.33 0.00 0.00 177.00 178.28 2wwm s VAL 42 N -1.53 4.46 -0.07 3.83 0.11 0.45 -4.78 120.40 122.87 2wwm s VAL 42 Ca 0.59 1.84 0.05 0.00 -2.93 0.00 0.00 61.98 61.53 2wwm s VAL 42 Cb -0.27 -4.21 -0.00 0.00 -1.53 0.00 0.00 36.38 30.36 2wwm s VAL 42 CO 0.34 0.42 -0.22 -0.69 -3.33 0.00 0.00 175.10 171.62 2wwm s VAL 43 N -0.54 1.84 0.14 2.04 1.01 -1.26 -0.25 120.40 123.38 2wwm s VAL 43 Ca 0.40 -0.92 0.04 0.00 0.00 0.00 0.00 61.98 61.50 2wwm s VAL 43 Cb -0.23 -1.59 -0.04 0.00 0.00 0.00 0.00 36.38 34.52 2wwm s VAL 43 CO 0.27 0.51 -0.10 0.68 0.00 0.00 0.00 175.10 176.47 2wwm s VAL 44 N 0.16 1.14 0.06 2.92 -7.23 -0.31 -5.00 120.40 112.14 2wwm s VAL 44 Ca -0.11 -2.05 0.09 0.00 -1.81 0.00 0.00 61.98 58.10 2wwm s VAL 44 Cb -0.15 -1.83 -0.03 0.00 0.56 0.00 0.00 36.38 34.92 2wwm s VAL 44 CO 0.05 -0.76 -0.25 0.26 -0.31 0.00 0.00 175.10 174.10 2wwm s TRP 45 N -3.34 2.22 0.05 2.82 0.52 -1.26 -1.07 118.94 118.87 2wwm s TRP 45 Ca 0.16 -0.40 0.04 0.00 0.02 0.00 0.00 56.10 55.92 2wwm s TRP 45 Cb 0.03 -1.31 -0.02 0.00 -1.15 0.00 0.00 33.47 31.02 2wwm s TRP 45 CO 0.00 0.15 -0.13 -1.21 0.02 0.00 0.00 176.95 175.78 2wwm s GLU 46 N -1.35 0.82 0.00 4.98 2.02 0.11 -1.36 118.70 123.92 2wwm s GLU 46 Ca 0.11 -0.77 0.00 0.00 0.02 0.00 0.00 54.97 54.33 2wwm s GLU 46 Cb -0.10 -0.80 0.00 0.00 0.10 0.00 0.00 34.13 33.34 2wwm s GLU 46 CO 0.03 0.19 0.00 1.17 0.02 0.00 0.00 175.26 176.66 2wwm n LYS 47 N 1.74 0.00 -0.52 1.61 4.81 -0.75 -0.61 118.16 124.44 2wwm n LYS 47 Ca -0.19 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.10 2wwm n LYS 47 Cb 0.55 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.58 2wwm n LYS 47 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2wwm n GLY 48 N 5.00 2.66 3.39 3.14 0.00 -1.26 -4.09 105.19 114.03 2wwm n GLY 48 Ca 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.42 2wwm n GLY 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wwm n GLY 49 N 3.78 0.56 3.28 -0.02 0.00 -1.26 -4.98 105.19 106.56 2wwm n GLY 49 Ca 0.31 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.03 2wwm n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2wwm s GLN 50 N -0.44 1.99 0.17 1.61 -1.52 -1.26 -5.10 119.66 115.11 2wwm s GLN 50 Ca 0.00 -0.88 -0.31 0.00 -1.95 0.00 0.00 55.36 52.23 2wwm s GLN 50 Cb 0.00 -1.92 -0.09 0.00 -0.22 0.00 0.00 33.01 30.78 2wwm s GLN 50 CO 0.00 0.53 1.45 -1.14 -0.25 0.00 0.00 175.29 175.88 2wwm s GLN 51 N -0.57 4.28 0.27 2.91 0.74 -1.26 -1.81 119.66 124.22 2wwm s GLN 51 Ca 0.09 2.22 -0.25 0.00 0.05 0.00 0.00 55.36 57.47 2wwm s GLN 51 Cb -0.09 -3.18 -0.09 0.00 1.10 0.00 0.00 33.01 30.74 2wwm s GLN 51 CO -0.01 -0.47 0.87 -0.51 -0.55 0.00 0.00 175.29 174.62 2wwm s LEU 52 N 0.68 4.42 0.13 3.68 1.43 -0.46 -4.93 118.68 123.64 2wwm s LEU 52 Ca 0.65 1.74 0.06 0.00 -1.03 0.00 0.00 54.13 55.55 2wwm s LEU 52 Cb -0.40 -3.77 -0.04 0.00 0.03 0.00 0.00 46.19 42.01 2wwm s LEU 52 CO 0.34 0.02 -0.00 0.00 0.23 0.00 0.00 176.35 176.94 2wwm s ALA 53 N -1.47 3.24 0.61 4.21 0.00 -1.26 -4.80 121.76 122.29 2wwm s ALA 53 Ca 0.45 -1.25 -0.18 0.00 0.00 0.00 0.00 51.96 50.98 2wwm s ALA 53 Cb -0.20 -1.09 -0.02 0.00 0.00 0.00 0.00 23.12 21.81 2wwm s ALA 53 CO 0.25 0.58 1.22 0.00 0.00 0.00 0.00 175.76 177.81 2wwm s ALA 54 N -1.52 2.48 0.00 0.00 0.00 -1.26 -4.93 121.76 116.54 2wwm s ALA 54 Ca 0.26 1.02 0.00 0.00 0.00 0.00 0.00 51.96 53.25 2wwm s ALA 54 Cb -0.10 -3.47 0.00 0.00 0.00 0.00 0.00 23.12 19.55 2wwm s ALA 54 CO 0.18 -1.29 0.00 -1.13 0.00 0.00 0.00 175.76 173.52 2wwm n SER 55 N -1.75 0.00 -0.11 0.00 3.41 0.97 -4.97 113.62 111.17 2wwm n SER 55 Ca 0.14 -1.00 0.10 0.00 -0.26 0.00 0.00 58.87 57.85 2wwm n SER 55 Cb 0.49 0.00 0.46 0.00 -0.26 0.00 0.00 64.21 64.90 2wwm n SER 55 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 2wwm h GLU 56 N 0.00 0.50 0.00 4.33 4.57 -2.02 -3.24 114.58 118.72 2wwm h GLU 56 Ca 0.00 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 2wwm h GLU 56 Cb 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 28.48 2wwm h GLU 56 CO 0.00 0.33 0.00 2.89 -1.18 0.00 0.00 179.01 181.05 2wwm n ARG 57 N -4.48 0.02 -4.55 1.92 1.85 -1.26 -4.95 116.66 105.21 2wwm n ARG 57 Ca 0.10 -0.23 -0.33 0.00 -1.00 0.00 0.00 57.85 56.38 2wwm n ARG 57 Cb 0.32 -0.70 -0.13 0.00 -1.05 0.00 0.00 32.46 30.89 2wwm n ARG 57 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 2wwm s LEU 58 N -0.14 2.94 0.22 2.89 2.96 -1.22 -0.45 118.68 125.89 2wwm s LEU 58 Ca 0.00 -0.25 -0.04 0.00 -0.22 0.00 0.00 54.13 53.61 2wwm s LEU 58 Cb 0.00 -1.69 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 2wwm s LEU 58 CO 0.00 0.15 0.24 -0.94 -1.32 0.00 0.00 176.35 174.48 2wwm s SER 59 N 0.45 0.15 -0.46 3.68 1.04 -0.67 -0.02 113.70 117.86 2wwm s SER 59 Ca -0.07 -1.27 0.08 0.00 0.48 0.00 0.00 55.95 55.17 2wwm s SER 59 Cb -0.15 0.45 0.27 0.00 0.10 0.00 0.00 66.02 66.69 2wwm s SER 59 CO 0.04 -0.94 0.65 0.49 0.98 0.00 0.00 173.24 174.45 2wwm n PHE 60 N -0.32 1.09 -2.01 5.02 3.72 -1.26 -1.40 117.46 122.30 2wwm n PHE 60 Ca 0.01 -3.79 -0.41 0.00 -0.05 0.00 0.00 57.45 53.21 2wwm n PHE 60 Cb 0.65 -0.43 -0.02 0.00 -0.94 0.00 0.00 39.48 38.74 2wwm n PHE 60 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 2wwm s PRO 61 N -1.90 4.27 -0.01 -1.08 0.04 -1.17 -4.70 135.00 130.45 2wwm s PRO 61 Ca 0.38 2.31 0.01 0.00 0.04 0.00 0.00 61.00 63.74 2wwm s PRO 61 Cb 0.20 -3.09 0.01 0.00 0.04 0.00 0.00 34.50 31.66 2wwm s PRO 61 CO -0.08 -0.40 -0.02 0.00 0.04 0.00 0.00 177.00 176.54 2wwm s ALA 62 N -0.25 0.29 -0.38 8.56 0.00 -1.26 -0.22 121.76 128.50 2wwm s ALA 62 Ca 0.57 -0.03 0.01 0.00 0.00 0.00 0.00 51.96 52.51 2wwm s ALA 62 Cb -0.42 -0.16 0.13 0.00 0.00 0.00 0.00 23.12 22.67 2wwm s ALA 62 CO 0.46 0.02 0.20 0.34 0.00 0.00 0.00 175.76 176.78 2wwm s ASP 63 N 0.31 3.50 1.61 0.00 -1.08 0.13 -5.00 116.67 116.13 2wwm s ASP 63 Ca -0.03 -2.26 0.00 0.00 -0.52 0.00 0.00 52.55 49.75 2wwm s ASP 63 Cb -0.06 -0.77 0.00 0.00 -1.46 0.00 0.00 42.92 40.63 2wwm s ASP 63 CO -0.01 -0.31 0.00 0.61 0.52 0.00 0.00 175.17 175.98 2wwm n GLY 64 N 4.01 3.37 0.23 2.66 0.00 -1.26 -2.24 105.19 111.96 2wwm n GLY 64 Ca 0.07 -0.13 0.15 0.00 0.00 0.00 0.00 46.02 46.12 2wwm n GLY 64 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wwm h ALA 65 N -0.61 1.00 -2.21 4.61 0.00 -1.96 -3.43 119.26 116.66 2wwm h ALA 65 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.30 2wwm h ALA 65 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 17.79 17.68 2wwm h ALA 65 CO 0.00 0.00 0.35 -2.00 0.00 0.00 0.00 179.25 177.60 2wwm s GLU 66 N -3.46 3.78 -0.06 0.00 2.12 -0.95 -1.20 118.70 118.92 2wwm s GLU 66 Ca 0.04 0.32 0.06 0.00 0.36 0.00 0.00 54.97 55.75 2wwm s GLU 66 Cb 0.08 -3.80 -0.01 0.00 0.26 0.00 0.00 34.13 30.67 2wwm s GLU 66 CO 0.56 -0.80 -0.24 -1.01 -0.54 0.00 0.00 175.26 173.22 2wwm s HIS 67 N 3.02 2.46 0.08 5.30 3.76 0.25 0.17 115.29 130.33 2wwm s HIS 67 Ca 0.31 -0.71 0.02 0.00 -0.15 0.00 0.00 55.06 54.53 2wwm s HIS 67 Cb -0.13 -1.61 -0.03 0.00 1.11 0.00 0.00 32.58 31.92 2wwm s HIS 67 CO 0.16 -0.21 -0.08 0.20 -0.85 0.00 0.00 174.74 173.96 2wwm s GLY 68 N -0.17 0.69 -0.16 -2.22 0.00 0.69 -0.97 107.32 105.17 2wwm s GLY 68 Ca -0.03 -1.09 0.01 0.00 0.00 0.00 0.00 44.72 43.60 2wwm s GLY 68 CO 0.04 -1.17 -0.19 -2.27 0.00 0.00 0.00 173.10 169.50 2wwm s LEU 69 N -2.35 2.21 -0.15 0.66 0.20 -0.08 -3.03 118.68 116.13 2wwm s LEU 69 Ca 0.02 -0.60 0.01 0.00 0.69 0.00 0.00 54.13 54.26 2wwm s LEU 69 Cb -0.02 -1.49 0.02 0.00 -0.43 0.00 0.00 46.19 44.26 2wwm s LEU 69 CO -0.02 0.04 -0.18 -0.22 -0.29 0.00 0.00 176.35 175.68 2wwm s LEU 70 N 1.06 1.95 -0.37 -0.68 2.96 -0.49 -0.67 118.68 122.44 2wwm s LEU 70 Ca -0.01 -0.56 -0.09 0.00 -0.22 0.00 0.00 54.13 53.25 2wwm s LEU 70 Cb -0.14 -1.33 0.04 0.00 0.50 0.00 0.00 46.19 45.25 2wwm s LEU 70 CO -0.07 0.01 0.18 -0.76 -1.32 0.00 0.00 176.35 174.39 2wwm s LEU 71 N 1.14 4.62 0.38 -0.68 1.43 0.00 -1.66 118.68 123.91 2wwm s LEU 71 Ca -0.01 -1.09 0.07 0.00 -1.03 0.00 0.00 54.13 52.07 2wwm s LEU 71 Cb -0.14 -1.97 0.75 0.00 0.03 0.00 0.00 46.19 44.87 2wwm s LEU 71 CO -0.07 -0.38 1.96 0.71 0.23 0.00 0.00 176.35 178.80 2wwm h THR 72 N 6.00 1.15 -3.14 5.49 1.35 -1.04 -2.01 112.91 120.71 2wwm h THR 72 Ca -0.24 -0.53 -0.36 0.00 -0.55 0.00 0.00 66.41 64.72 2wwm h THR 72 Cb 1.09 0.82 -0.38 0.00 -1.73 0.00 0.00 68.15 67.96 2wwm h THR 72 CO 0.65 0.19 -0.70 0.00 -0.25 0.00 0.00 175.52 175.41 2wwm s ALA 73 N -5.13 0.12 -0.24 6.62 0.00 -1.26 -3.65 121.76 118.23 2wwm s ALA 73 Ca -0.07 0.21 -0.18 0.00 0.00 0.00 0.00 51.96 51.92 2wwm s ALA 73 Cb 0.16 -0.81 -0.03 0.00 0.00 0.00 0.00 23.12 22.44 2wwm s ALA 73 CO 0.74 -0.70 0.49 0.00 0.00 0.00 0.00 175.76 176.30 2wwm s ALA 74 N 2.21 3.57 0.39 0.00 0.00 0.48 -4.87 121.76 123.54 2wwm s ALA 74 Ca 0.04 -0.55 0.08 0.00 0.00 0.00 0.00 51.96 51.53 2wwm s ALA 74 Cb -0.13 -2.82 -0.03 0.00 0.00 0.00 0.00 23.12 20.14 2wwm s ALA 74 CO -0.06 -0.59 0.28 -0.51 0.00 0.00 0.00 175.76 174.89 2wwm s LEU 75 N 1.96 3.34 0.60 0.00 1.43 -1.26 0.04 118.68 124.79 2wwm s LEU 75 Ca 0.21 -0.79 0.32 0.00 -1.03 0.00 0.00 54.13 52.85 2wwm s LEU 75 Cb -0.15 -1.89 1.92 0.00 0.03 0.00 0.00 46.19 46.09 2wwm s LEU 75 CO 0.09 -0.52 2.27 -0.65 0.23 0.00 0.00 176.35 177.76 2wwm h PRO 76 N 1.24 0.00 0.00 1.29 0.11 -1.97 -0.96 132.00 131.70 2wwm h PRO 76 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 2wwm h PRO 76 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 2wwm h PRO 76 CO 0.61 0.01 0.00 0.25 -0.21 0.00 0.00 178.00 178.66 2wwm n THR 77 N -3.68 0.28 0.87 -1.15 -2.24 -1.26 -2.50 114.28 104.61 2wwm n THR 77 Ca -0.03 0.07 0.11 0.00 -2.27 0.00 0.00 64.05 61.93 2wwm n THR 77 Cb 0.09 -0.68 0.00 0.00 -2.10 0.00 0.00 70.33 67.65 2wwm n THR 77 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2wwm n ASP 78 N -1.34 0.75 -4.74 3.42 8.00 -0.37 -4.99 116.55 117.27 2wwm n ASP 78 Ca 0.10 -0.61 -0.34 0.00 0.71 0.00 0.00 54.79 54.65 2wwm n ASP 78 Cb 0.21 0.82 0.06 0.00 -0.02 0.00 0.00 41.12 42.19 2wwm n ASP 78 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2wwm s ALA 79 N -3.06 2.33 0.00 2.24 0.00 -1.04 -4.88 121.76 117.35 2wwm s ALA 79 Ca 0.07 0.80 0.00 0.00 0.00 0.00 0.00 51.96 52.84 2wwm s ALA 79 Cb 0.16 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.86 2wwm s ALA 79 CO 0.82 -1.51 0.00 0.41 0.00 0.00 0.00 175.76 175.48 2wwm n GLY 80 N 0.13 0.85 3.55 0.00 0.00 -0.08 -4.97 105.19 104.67 2wwm n GLY 80 Ca 0.12 -1.99 -0.38 0.00 0.00 0.00 0.00 46.02 43.77 2wwm n GLY 80 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wwm s VAL 81 N -1.99 5.10 -0.14 1.61 1.01 -1.26 -0.24 120.40 124.50 2wwm s VAL 81 Ca 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 61.98 61.92 2wwm s VAL 81 Cb 0.00 -3.47 -0.04 0.00 0.00 0.00 0.00 36.38 32.87 2wwm s VAL 81 CO 0.00 0.21 0.13 -0.31 0.00 0.00 0.00 175.10 175.13 2wwm s TYR 82 N 1.72 3.52 -0.14 5.22 1.51 -0.48 -4.64 117.35 124.06 2wwm s TYR 82 Ca 0.07 0.45 -0.02 0.00 -1.01 0.00 0.00 57.07 56.56 2wwm s TYR 82 Cb -0.16 -1.98 -0.02 0.00 -0.11 0.00 0.00 41.96 39.69 2wwm s TYR 82 CO 0.09 0.61 -0.09 0.08 -1.11 0.00 0.00 175.55 175.13 2wwm s VAL 83 N -0.70 3.35 -0.26 0.71 1.01 0.22 -1.31 120.40 123.42 2wwm s VAL 83 Ca 0.13 -0.55 -0.14 0.00 0.00 0.00 0.00 61.98 61.42 2wwm s VAL 83 Cb -0.12 -2.44 -0.04 0.00 0.00 0.00 0.00 36.38 33.79 2wwm s VAL 83 CO 0.03 0.51 0.34 0.00 0.00 0.00 0.00 175.10 175.97 2wwm s ARG 85 N 1.83 2.72 -0.07 0.00 3.52 -0.23 -2.15 118.95 124.57 2wwm s ARG 85 Ca 0.14 -1.03 -0.00 0.00 -0.13 0.00 0.00 55.73 54.71 2wwm s ARG 85 Cb -0.15 -2.80 -0.03 0.00 -1.56 0.00 0.00 34.95 30.40 2wwm s ARG 85 CO 0.09 -0.38 -0.02 0.00 -0.81 0.00 0.00 175.30 174.18 2wwm s ALA 86 N 1.25 3.17 -0.09 6.12 0.00 -0.43 -1.16 121.76 130.63 2wwm s ALA 86 Ca -0.01 -0.86 -0.06 0.00 0.00 0.00 0.00 51.96 51.03 2wwm s ALA 86 Cb -0.16 -1.37 0.03 0.00 0.00 0.00 0.00 23.12 21.62 2wwm s ALA 86 CO -0.08 0.59 0.21 0.50 0.00 0.00 0.00 175.76 176.98 2wwm s ARG 87 N -0.96 0.21 0.35 0.00 3.52 0.65 -0.85 118.95 121.88 2wwm s ARG 87 Ca 0.14 0.38 -0.02 0.00 -0.13 0.00 0.00 55.73 56.10 2wwm s ARG 87 Cb -0.11 -0.00 0.01 0.00 -1.56 0.00 0.00 34.95 33.28 2wwm s ARG 87 CO 0.03 -0.09 0.49 0.27 -0.81 0.00 0.00 175.30 175.18 2wwm n ASN 88 N 3.57 -1.35 0.14 -2.12 0.23 -0.64 -0.41 115.26 114.67 2wwm n ASN 88 Ca -0.19 -2.89 0.18 0.00 -0.53 0.00 0.00 54.58 51.15 2wwm n ASN 88 Cb 0.56 2.52 0.76 0.00 -2.08 0.00 0.00 39.78 41.54 2wwm n ASN 88 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2wwm h ALA 89 N 2.03 2.07 0.00 -2.53 0.00 -1.90 -2.62 119.26 116.31 2wwm h ALA 89 Ca -0.27 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.42 2wwm h ALA 89 Cb 1.18 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.96 2wwm h ALA 89 CO 0.37 -0.42 -1.33 0.00 0.00 0.00 0.00 179.25 177.87 2wwm h ALA 90 N 1.74 0.65 0.00 0.00 0.00 -1.87 -3.49 119.26 116.30 2wwm h ALA 90 Ca 0.14 -1.03 0.00 0.00 0.00 0.00 0.00 54.91 54.02 2wwm h ALA 90 Cb 0.67 0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.70 2wwm h ALA 90 CO -0.00 1.18 0.00 0.41 0.00 0.00 0.00 179.25 180.84 2wwm n GLY 91 N 1.42 -0.65 2.95 0.00 0.00 -0.99 -4.78 105.19 103.14 2wwm n GLY 91 Ca -0.09 -0.68 -0.12 0.00 0.00 0.00 0.00 46.02 45.13 2wwm n GLY 91 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2wwm s GLU 92 N -0.25 0.24 0.00 1.61 2.02 -1.26 -1.63 118.70 119.43 2wwm s GLU 92 Ca 0.00 -0.35 0.05 0.00 0.02 0.00 0.00 54.97 54.69 2wwm s GLU 92 Cb 0.00 -0.05 -0.01 0.00 0.10 0.00 0.00 34.13 34.16 2wwm s GLU 92 CO 0.00 0.00 -0.15 0.00 0.02 0.00 0.00 175.26 175.13 2wwm s ALA 93 N -0.73 1.27 0.01 5.21 0.00 -0.03 -4.83 121.76 122.66 2wwm s ALA 93 Ca -0.07 -0.71 0.05 0.00 0.00 0.00 0.00 51.96 51.23 2wwm s ALA 93 Cb -0.05 -0.29 -0.02 0.00 0.00 0.00 0.00 23.12 22.76 2wwm s ALA 93 CO -0.00 0.30 -0.15 0.71 0.00 0.00 0.00 175.76 176.61 2wwm s TYR 94 N -0.48 1.31 -0.06 0.00 2.02 -1.26 -1.31 117.35 117.58 2wwm s TYR 94 Ca 0.05 -0.28 -0.16 0.00 -0.37 0.00 0.00 57.07 56.31 2wwm s TYR 94 Cb -0.06 -0.82 0.03 0.00 -0.40 0.00 0.00 41.96 40.71 2wwm s TYR 94 CO -0.00 0.00 0.37 0.00 -1.57 0.00 0.00 175.55 174.35 2wwm s ALA 95 N -0.51 -0.92 0.22 3.71 0.00 -0.91 -5.01 121.76 118.33 2wwm s ALA 95 Ca 0.05 0.66 0.11 0.00 0.00 0.00 0.00 51.96 52.77 2wwm s ALA 95 Cb -0.06 -0.16 -0.05 0.00 0.00 0.00 0.00 23.12 22.85 2wwm s ALA 95 CO 0.00 -0.24 -0.22 0.00 0.00 0.00 0.00 175.76 175.30 2wwm s ALA 96 N -0.82 2.55 -0.09 0.00 0.00 -1.26 -0.00 121.76 122.14 2wwm s ALA 96 Ca -0.09 -1.71 -0.13 0.00 0.00 0.00 0.00 51.96 50.03 2wwm s ALA 96 Cb -0.04 -0.28 0.03 0.00 0.00 0.00 0.00 23.12 22.83 2wwm s ALA 96 CO 0.04 0.35 0.33 0.00 0.00 0.00 0.00 175.76 176.47 2wwm s ALA 97 N -2.05 -0.82 -0.08 0.00 0.00 -0.42 -4.78 121.76 113.61 2wwm s ALA 97 Ca 0.24 0.73 -0.26 0.00 0.00 0.00 0.00 51.96 52.68 2wwm s ALA 97 Cb -0.06 -0.34 -0.03 0.00 0.00 0.00 0.00 23.12 22.69 2wwm s ALA 97 CO 0.11 -0.20 0.80 0.00 0.00 0.00 0.00 175.76 176.48 2wwm s ALA 98 N -0.35 3.34 -0.30 0.00 0.00 -1.26 -1.39 121.76 121.80 2wwm s ALA 98 Ca -0.05 0.21 -0.13 0.00 0.00 0.00 0.00 51.96 51.99 2wwm s ALA 98 Cb -0.03 -3.12 -0.03 0.00 0.00 0.00 0.00 23.12 19.93 2wwm s ALA 98 CO 0.02 -0.28 0.28 0.08 0.00 0.00 0.00 175.76 175.86 2wwm s VAL 99 N 1.20 5.25 -0.15 0.00 1.01 0.67 -1.47 120.40 126.90 2wwm s VAL 99 Ca 0.41 0.17 -0.05 0.00 0.00 0.00 0.00 61.98 62.51 2wwm s VAL 99 Cb -0.18 -3.66 -0.04 0.00 0.00 0.00 0.00 36.38 32.50 2wwm s VAL 99 CO 0.19 0.11 0.03 -0.89 0.00 0.00 0.00 175.10 174.55 2wwm s THR 100 N 1.88 4.56 -0.16 3.92 2.01 0.85 -0.91 115.64 127.78 2wwm s THR 100 Ca 0.10 -0.13 0.01 0.00 0.31 0.00 0.00 61.69 61.98 2wwm s THR 100 Cb -0.16 -3.00 0.02 0.00 0.01 0.00 0.00 72.50 69.36 2wwm s THR 100 CO 0.11 0.52 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.69 2wwm s VAL 101 N -0.09 1.87 -0.26 3.82 1.01 -1.26 -1.44 120.40 124.04 2wwm s VAL 101 Ca 0.05 -0.82 -0.10 0.00 0.00 0.00 0.00 61.98 61.11 2wwm s VAL 101 Cb -0.12 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.51 2wwm s VAL 101 CO 0.02 0.51 0.14 -0.76 0.00 0.00 0.00 175.10 175.01 2wwm s LEU 102 N 1.33 3.83 -0.10 3.92 1.43 0.38 -4.84 118.68 124.63 2wwm s LEU 102 Ca 0.04 -0.06 -0.23 0.00 -1.03 0.00 0.00 54.13 52.85 2wwm s LEU 102 Cb -0.13 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.01 2wwm s LEU 102 CO -0.11 -0.03 0.69 -1.61 0.23 0.00 0.00 176.35 175.51 2wwm s GLU 103 N 1.61 4.38 0.56 1.70 2.02 -1.26 -0.09 118.70 127.62 2wwm s GLU 103 Ca 0.07 0.82 -0.20 0.00 0.02 0.00 0.00 54.97 55.67 2wwm s GLU 103 Cb -0.15 -3.48 -0.05 0.00 0.10 0.00 0.00 34.13 30.54 2wwm s GLU 103 CO 0.08 -0.03 1.18 -2.30 0.02 0.00 0.00 175.26 174.21 2wwm n PRO 104 N 4.16 1.31 0.00 0.39 -0.02 -1.26 -5.00 135.00 134.57 2wwm n PRO 104 Ca -0.01 0.49 0.02 0.00 -2.02 0.00 0.00 63.50 61.98 2wwm n PRO 104 Cb 0.51 -2.37 0.12 0.00 -0.02 0.00 0.00 33.50 31.73 2wwm n PRO 104 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13