#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1w5x s GLN 2 N 0.00 3.41 -0.19 0.54 0.74 -1.26 -5.10 119.66 117.81 1w5x s GLN 2 Ca 0.00 -0.65 -0.02 0.00 0.05 0.00 0.00 55.36 54.75 1w5x s GLN 2 Cb 0.00 -2.79 -0.00 0.00 1.10 0.00 0.00 33.01 31.31 1w5x s GLN 2 CO 0.00 0.07 -0.10 0.42 -0.55 0.00 0.00 175.29 175.13 1w5x s ILE 3 N 0.75 2.98 0.79 -2.34 1.01 -1.26 -5.11 121.20 118.01 1w5x s ILE 3 Ca -0.04 -0.64 -0.09 0.00 0.00 0.00 0.00 60.65 59.87 1w5x s ILE 3 Cb -0.15 -2.31 0.10 0.00 0.01 0.00 0.00 42.46 40.12 1w5x s ILE 3 CO 0.02 0.48 1.12 0.42 0.00 0.00 0.00 174.94 176.98 1w5x s THR 4 N 1.13 2.13 -0.17 2.92 -4.23 -1.26 -5.02 115.64 111.14 1w5x s THR 4 Ca 0.01 -0.17 0.16 0.00 -1.18 0.00 0.00 61.69 60.51 1w5x s THR 4 Cb -0.14 -2.96 0.38 0.00 1.34 0.00 0.00 72.50 71.12 1w5x s THR 4 CO -0.03 0.00 1.25 0.18 -0.54 0.00 0.00 174.62 175.48 1w5x n LEU 5 N -3.20 2.88 0.25 4.79 4.77 -1.26 -4.61 117.00 120.62 1w5x n LEU 5 Ca 0.10 -3.28 0.12 0.00 -0.03 0.00 0.00 56.01 52.91 1w5x n LEU 5 Cb 0.60 -0.49 0.67 0.00 -2.33 0.00 0.00 43.42 41.87 1w5x n LEU 5 CO 0.51 0.88 0.94 -0.50 -1.33 0.00 0.00 177.39 177.89 1w5x h TRP 6 N 0.62 0.00 -3.26 -1.77 4.06 -2.06 -3.43 115.95 110.11 1w5x h TRP 6 Ca 0.02 0.00 -0.40 0.00 2.06 0.00 0.00 58.89 60.57 1w5x h TRP 6 Cb 1.15 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.17 1w5x h TRP 6 CO 0.33 0.15 -0.63 1.14 -3.56 0.00 0.00 178.44 175.86 1w5x s GLN 7 N -4.14 1.45 0.30 0.49 -2.07 -1.26 -5.11 119.66 109.33 1w5x s GLN 7 Ca -0.02 -1.77 -0.30 0.00 -1.82 0.00 0.00 55.36 51.45 1w5x s GLN 7 Cb 0.13 -0.62 -0.11 0.00 -1.09 0.00 0.00 33.01 31.31 1w5x s GLN 7 CO 0.60 -0.17 1.60 1.03 -1.32 0.00 0.00 175.29 177.03 1w5x s ARG 8 N -3.91 4.11 -1.20 9.60 0.52 -1.26 -4.84 118.95 121.98 1w5x s ARG 8 Ca 0.33 2.60 -0.18 0.00 -0.52 0.00 0.00 55.73 57.96 1w5x s ARG 8 Cb 0.07 -3.01 -0.03 0.00 0.52 0.00 0.00 34.95 32.50 1w5x s ARG 8 CO 0.12 -0.64 2.03 -0.35 0.02 0.00 0.00 175.30 176.48 1w5x n PRO 9 N 2.07 2.37 -3.29 3.54 -0.04 -1.26 -4.92 135.00 133.47 1w5x n PRO 9 Ca 0.08 -2.46 -0.38 0.00 -0.04 0.00 0.00 63.50 60.70 1w5x n PRO 9 Cb 0.37 -3.25 -0.06 0.00 -0.04 0.00 0.00 33.50 30.53 1w5x n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1w5x s LEU 10 N 3.04 4.39 0.20 1.53 1.43 -1.26 -1.23 118.68 126.79 1w5x s LEU 10 Ca 0.53 1.03 0.02 0.00 -1.03 0.00 0.00 54.13 54.69 1w5x s LEU 10 Cb 0.11 -2.80 -0.05 0.00 0.03 0.00 0.00 46.19 43.49 1w5x s LEU 10 CO 0.02 0.12 0.02 0.68 0.23 0.00 0.00 176.35 177.43 1w5x s VAL 11 N -0.17 0.73 -0.05 -1.59 -7.23 0.35 -4.94 120.40 107.49 1w5x s VAL 11 Ca 0.28 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 58.30 1w5x s VAL 11 Cb -0.17 -2.28 -0.05 0.00 0.56 0.00 0.00 36.38 34.43 1w5x s VAL 11 CO 0.15 -0.34 0.41 -0.89 -0.31 0.00 0.00 175.10 174.12 1w5x s THR 12 N -3.63 5.11 0.20 5.32 2.01 -1.26 -0.54 115.64 122.86 1w5x s THR 12 Ca 0.28 0.82 0.09 0.00 0.31 0.00 0.00 61.69 63.19 1w5x s THR 12 Cb 0.06 -3.72 -0.05 0.00 0.01 0.00 0.00 72.50 68.80 1w5x s THR 12 CO 0.07 0.49 -0.17 0.27 -0.69 0.00 0.00 174.62 174.59 1w5x s ILE 13 N -0.43 1.93 -0.13 1.82 -4.36 0.63 -2.31 121.20 118.35 1w5x s ILE 13 Ca 0.23 -2.12 0.01 0.00 -0.26 0.00 0.00 60.65 58.51 1w5x s ILE 13 Cb -0.16 -2.01 0.02 0.00 1.25 0.00 0.00 42.46 41.56 1w5x s ILE 13 CO 0.11 -0.43 -0.14 -0.75 0.24 0.00 0.00 174.94 173.97 1w5x s LYS 14 N -3.24 2.18 -0.08 0.37 2.20 0.29 -1.18 119.74 120.27 1w5x s LYS 14 Ca 0.21 -0.53 -0.06 0.00 -0.36 0.00 0.00 55.97 55.24 1w5x s LYS 14 Cb -0.04 -1.96 0.03 0.00 -1.51 0.00 0.00 37.83 34.35 1w5x s LYS 14 CO 0.08 -0.17 0.20 -1.50 -0.36 0.00 0.00 175.35 173.61 1w5x s ILE 15 N 1.30 -0.02 -1.59 5.43 2.07 -0.37 -1.23 121.20 126.78 1w5x s ILE 15 Ca 0.00 0.07 -0.04 0.00 -1.41 0.00 0.00 60.65 59.27 1w5x s ILE 15 Cb -0.14 -0.31 0.01 0.00 0.13 0.00 0.00 42.46 42.15 1w5x s ILE 15 CO -0.07 0.03 0.53 0.61 -1.91 0.00 0.00 174.94 174.13 1w5x n GLY 16 N 3.54 -0.52 2.53 1.50 0.00 -1.26 -1.28 105.19 109.70 1w5x n GLY 16 Ca -0.19 0.11 -0.01 0.00 0.00 0.00 0.00 46.02 45.93 1w5x n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1w5x n GLY 17 N -1.45 0.35 3.40 -0.02 0.00 -1.26 -4.99 105.19 101.22 1w5x n GLY 17 Ca -0.13 -0.06 -0.30 0.00 0.00 0.00 0.00 46.02 45.53 1w5x n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1w5x s GLN 18 N -1.35 1.73 -0.06 1.61 -0.21 -0.40 -5.12 119.66 115.86 1w5x s GLN 18 Ca 0.00 -1.17 -0.16 0.00 0.02 0.00 0.00 55.36 54.05 1w5x s GLN 18 Cb 0.00 -2.01 -0.05 0.00 1.00 0.00 0.00 33.01 31.95 1w5x s GLN 18 CO 0.00 0.49 0.43 -0.51 -2.12 0.00 0.00 175.29 173.58 1w5x s LEU 19 N -1.66 4.37 0.05 2.90 1.43 -1.26 -1.24 118.68 123.26 1w5x s LEU 19 Ca 0.14 0.86 -0.02 0.00 -1.03 0.00 0.00 54.13 54.08 1w5x s LEU 19 Cb -0.10 -2.62 -0.03 0.00 0.03 0.00 0.00 46.19 43.47 1w5x s LEU 19 CO 0.05 0.17 0.01 -0.54 0.23 0.00 0.00 176.35 176.27 1w5x s LYS 20 N -0.21 0.58 -0.15 1.70 1.02 -0.33 -4.98 119.74 117.38 1w5x s LYS 20 Ca 0.24 -1.03 -0.08 0.00 0.02 0.00 0.00 55.97 55.12 1w5x s LYS 20 Cb -0.16 0.21 -0.04 0.00 -0.52 0.00 0.00 37.83 37.32 1w5x s LYS 20 CO 0.11 -0.12 0.14 -1.21 -0.92 0.00 0.00 175.35 173.35 1w5x s GLU 21 N -3.33 3.74 0.09 1.68 2.02 -1.26 -0.27 118.70 121.38 1w5x s GLU 21 Ca 0.01 -0.17 0.01 0.00 0.02 0.00 0.00 54.97 54.85 1w5x s GLU 21 Cb 0.03 -3.28 -0.04 0.00 0.10 0.00 0.00 34.13 30.94 1w5x s GLU 21 CO -0.08 0.59 -0.04 0.00 0.02 0.00 0.00 175.26 175.74 1w5x s ALA 22 N -0.47 0.89 -0.20 5.21 0.00 0.30 -4.44 121.76 123.05 1w5x s ALA 22 Ca 0.12 -1.34 -0.10 0.00 0.00 0.00 0.00 51.96 50.64 1w5x s ALA 22 Cb -0.12 0.26 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 1w5x s ALA 22 CO 0.02 -0.29 0.12 -1.17 0.00 0.00 0.00 175.76 174.44 1w5x s LEU 23 N -3.03 4.13 -0.52 0.00 2.96 0.21 -0.50 118.68 121.93 1w5x s LEU 23 Ca 0.12 0.20 -0.29 0.00 -0.22 0.00 0.00 54.13 53.94 1w5x s LEU 23 Cb 0.06 -2.07 0.03 0.00 0.50 0.00 0.00 46.19 44.71 1w5x s LEU 23 CO -0.05 0.17 1.17 -0.76 -1.32 0.00 0.00 176.35 175.56 1w5x s LEU 24 N 0.40 3.55 -0.34 -0.68 1.43 -0.36 -0.74 118.68 121.94 1w5x s LEU 24 Ca 0.07 0.31 0.03 0.00 -1.03 0.00 0.00 54.13 53.51 1w5x s LEU 24 Cb -0.11 -3.38 0.10 0.00 0.03 0.00 0.00 46.19 42.82 1w5x s LEU 24 CO -0.01 -1.36 0.05 -0.62 0.23 0.00 0.00 176.35 174.64 1w5x s ASP 25 N 2.71 4.81 0.36 2.29 -1.08 -0.52 -4.77 116.67 120.46 1w5x s ASP 25 Ca 0.46 -2.04 0.27 0.00 -0.52 0.00 0.00 52.55 50.72 1w5x s ASP 25 Cb -0.07 -1.65 1.17 0.00 -1.46 0.00 0.00 42.92 40.90 1w5x s ASP 25 CO 0.29 -0.38 1.81 0.71 0.52 0.00 0.00 175.17 178.12 1w5x h THR 26 N 6.59 0.00 -0.00 1.71 1.35 -1.93 -2.33 112.91 118.29 1w5x h THR 26 Ca -0.07 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1w5x h THR 26 Cb 1.03 1.05 0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1w5x h THR 26 CO 0.54 0.00 -0.18 0.61 -0.25 0.00 0.00 175.52 176.24 1w5x n GLY 27 N -0.17 -1.07 3.65 5.82 0.00 -1.26 -4.78 105.19 107.37 1w5x n GLY 27 Ca 0.01 -0.26 -0.37 0.00 0.00 0.00 0.00 46.02 45.40 1w5x n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1w5x s ALA 28 N -2.67 3.60 0.19 4.61 0.00 -0.88 -4.97 121.76 121.64 1w5x s ALA 28 Ca 0.22 -0.90 -0.04 0.00 0.00 0.00 0.00 51.96 51.24 1w5x s ALA 28 Cb 0.19 -2.34 0.11 0.00 0.00 0.00 0.00 23.12 21.08 1w5x s ALA 28 CO 0.53 -0.23 1.52 -0.44 0.00 0.00 0.00 175.76 177.15 1w5x h ASP 29 N 7.60 0.70 -0.66 0.00 3.32 -1.86 0.11 116.42 125.61 1w5x h ASP 29 Ca -0.38 -0.34 -0.66 0.00 0.02 0.00 0.00 57.03 55.67 1w5x h ASP 29 Cb 1.17 -0.20 -0.12 0.00 0.22 0.00 0.00 39.33 40.40 1w5x h ASP 29 CO 0.65 1.06 -0.51 -1.81 -1.72 0.00 0.00 179.24 176.90 1w5x s ASP 30 N -6.89 4.14 -0.20 6.45 1.01 -1.26 -2.67 116.67 117.25 1w5x s ASP 30 Ca -0.08 -1.55 -0.05 0.00 0.71 0.00 0.00 52.55 51.58 1w5x s ASP 30 Cb 0.12 0.31 -0.03 0.00 1.01 0.00 0.00 42.92 44.32 1w5x s ASP 30 CO 0.84 -0.79 0.01 -0.89 0.21 0.00 0.00 175.17 174.56 1w5x s THR 31 N -2.83 4.07 -0.05 -1.27 2.01 -1.26 -2.86 115.64 113.45 1w5x s THR 31 Ca 0.15 -0.27 0.02 0.00 0.31 0.00 0.00 61.69 61.89 1w5x s THR 31 Cb 0.03 -2.84 0.02 0.00 0.01 0.00 0.00 72.50 69.71 1w5x s THR 31 CO 0.08 0.43 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.66 1w5x s VAL 32 N 0.95 0.83 0.22 3.82 1.01 -0.48 -0.07 120.40 126.67 1w5x s VAL 32 Ca 0.02 -0.30 0.09 0.00 0.00 0.00 0.00 61.98 61.79 1w5x s VAL 32 Cb -0.14 -0.79 -0.04 0.00 0.00 0.00 0.00 36.38 35.41 1w5x s VAL 32 CO 0.02 0.28 -0.08 -0.76 0.00 0.00 0.00 175.10 174.56 1w5x s LEU 33 N 0.73 2.98 0.77 3.92 1.43 0.11 -0.36 118.68 128.26 1w5x s LEU 33 Ca -0.13 -0.65 -0.14 0.00 -1.03 0.00 0.00 54.13 52.19 1w5x s LEU 33 Cb -0.15 -1.60 0.06 0.00 0.03 0.00 0.00 46.19 44.54 1w5x s LEU 33 CO 0.02 0.07 1.18 -1.61 0.23 0.00 0.00 176.35 176.24 1w5x s GLU 34 N -3.13 1.91 -0.13 1.70 2.02 -1.26 -1.94 118.70 117.86 1w5x s GLU 34 Ca 0.27 1.66 -0.40 0.00 0.02 0.00 0.00 54.97 56.53 1w5x s GLU 34 Cb -0.08 -1.82 -0.19 0.00 0.10 0.00 0.00 34.13 32.15 1w5x s GLU 34 CO 0.16 -1.99 1.15 -1.91 0.02 0.00 0.00 175.26 172.69 1w5x n GLU 35 N -3.11 0.00 -3.79 1.61 4.07 -1.21 -4.65 120.64 113.56 1w5x n GLU 35 Ca 0.13 0.00 -0.04 0.00 -0.06 0.00 0.00 57.16 57.19 1w5x n GLU 35 Cb 0.51 -1.42 -0.01 0.00 -0.06 0.00 0.00 31.44 30.46 1w5x n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1w5x s MET 36 N 0.79 1.32 -0.22 5.31 0.23 -1.26 -5.04 119.30 120.42 1w5x s MET 36 Ca 0.90 -0.75 -0.10 0.00 -1.03 0.00 0.00 55.69 54.70 1w5x s MET 36 Cb -1.26 0.43 -0.05 0.00 -1.53 0.00 0.00 34.83 32.42 1w5x s MET 36 CO 0.60 -0.61 0.14 0.45 -2.03 0.00 0.00 175.02 173.58 1w5x s SER 37 N -3.01 6.10 0.14 -1.18 0.15 -1.26 -5.05 113.70 109.59 1w5x s SER 37 Ca 0.14 0.15 0.07 0.00 0.70 0.00 0.00 55.95 57.01 1w5x s SER 37 Cb -0.02 -2.09 -0.04 0.00 -1.71 0.00 0.00 66.02 62.16 1w5x s SER 37 CO 0.04 0.11 -0.17 -0.76 1.20 0.00 0.00 173.24 173.66 1w5x s LEU 38 N 0.77 2.40 0.62 3.45 1.43 -1.26 -5.00 118.68 121.09 1w5x s LEU 38 Ca 0.07 -0.81 -0.11 0.00 -1.03 0.00 0.00 54.13 52.25 1w5x s LEU 38 Cb -0.13 -0.73 -0.04 0.00 0.03 0.00 0.00 46.19 45.32 1w5x s LEU 38 CO 0.02 -0.06 1.03 -2.16 0.23 0.00 0.00 176.35 175.41 1w5x s PRO 39 N -2.61 3.55 0.45 1.29 0.04 -1.26 -4.96 135.00 131.50 1w5x s PRO 39 Ca 0.12 0.78 0.00 0.00 0.04 0.00 0.00 61.00 61.94 1w5x s PRO 39 Cb -0.06 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.41 1w5x s PRO 39 CO 0.05 -0.61 0.00 0.41 0.04 0.00 0.00 177.00 176.89 1w5x n GLY 40 N -2.63 -2.31 3.91 0.56 0.00 -1.26 -4.94 105.19 98.52 1w5x n GLY 40 Ca 0.06 -1.66 -0.28 0.00 0.00 0.00 0.00 46.02 44.14 1w5x n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1w5x s ARG 41 N -0.35 3.62 0.25 1.61 0.52 -1.26 -5.10 118.95 118.24 1w5x s ARG 41 Ca 0.00 0.01 0.10 0.00 -0.52 0.00 0.00 55.73 55.32 1w5x s ARG 41 Cb 0.00 -2.61 -0.05 0.00 0.52 0.00 0.00 34.95 32.81 1w5x s ARG 41 CO 0.00 0.16 -0.17 1.67 0.02 0.00 0.00 175.30 176.98 1w5x s TRP 42 N -2.18 2.00 0.18 -0.53 1.48 -1.26 -4.67 118.94 113.96 1w5x s TRP 42 Ca 0.44 -0.46 0.11 0.00 -1.06 0.00 0.00 56.10 55.12 1w5x s TRP 42 Cb -0.10 -0.91 -0.04 0.00 -1.16 0.00 0.00 33.47 31.25 1w5x s TRP 42 CO 0.32 0.53 -0.21 0.15 -4.06 0.00 0.00 176.95 173.68 1w5x s LYS 43 N -3.58 1.64 0.36 3.25 1.02 -0.55 -4.88 119.74 117.00 1w5x s LYS 43 Ca 0.26 -1.42 -0.21 0.00 0.02 0.00 0.00 55.97 54.62 1w5x s LYS 43 Cb -0.02 -1.94 -0.10 0.00 -0.52 0.00 0.00 37.83 35.24 1w5x s LYS 43 CO 0.11 0.42 0.89 -1.25 -0.92 0.00 0.00 175.35 174.60 1w5x s PRO 44 N -2.59 4.29 -0.03 -1.68 0.04 -1.26 0.02 135.00 133.78 1w5x s PRO 44 Ca 0.21 1.07 -0.18 0.00 0.04 0.00 0.00 61.00 62.14 1w5x s PRO 44 Cb -0.09 -2.46 0.03 0.00 0.04 0.00 0.00 34.50 32.03 1w5x s PRO 44 CO 0.11 0.13 0.38 0.21 0.04 0.00 0.00 177.00 177.87 1w5x s LYS 45 N -2.72 0.72 -0.13 4.56 2.20 -0.98 -4.85 119.74 118.53 1w5x s LYS 45 Ca 0.56 -0.04 0.01 0.00 -0.36 0.00 0.00 55.97 56.14 1w5x s LYS 45 Cb -0.13 0.33 -0.00 0.00 -1.51 0.00 0.00 37.83 36.52 1w5x s LYS 45 CO 0.17 -0.20 -0.17 -1.64 -0.36 0.00 0.00 175.35 173.16 1w5x s MET 46 N -1.15 3.22 -0.05 4.03 -1.94 -1.26 -1.15 119.30 121.00 1w5x s MET 46 Ca -0.12 -0.77 0.05 0.00 -1.71 0.00 0.00 55.69 53.14 1w5x s MET 46 Cb -0.04 -2.54 -0.01 0.00 2.01 0.00 0.00 34.83 34.26 1w5x s MET 46 CO 0.05 0.12 -0.19 0.96 -0.01 0.00 0.00 175.02 175.94 1w5x s ILE 47 N 0.55 1.60 -0.14 2.53 -4.36 -0.94 -4.98 121.20 115.46 1w5x s ILE 47 Ca -0.11 -0.82 -0.05 0.00 -0.26 0.00 0.00 60.65 59.42 1w5x s ILE 47 Cb -0.16 -1.37 -0.03 0.00 1.25 0.00 0.00 42.46 42.15 1w5x s ILE 47 CO 0.04 0.46 0.02 -0.83 0.24 0.00 0.00 174.94 174.86 1w5x s GLY 48 N -0.04 1.85 0.00 6.27 0.00 -1.26 -1.76 107.32 112.38 1w5x s GLY 48 Ca -0.03 -0.78 0.00 0.00 0.00 0.00 0.00 44.72 43.91 1w5x s GLY 48 CO 0.02 -0.21 0.00 0.61 0.00 0.00 0.00 173.10 173.53 1w5x n GLY 49 N 3.00 6.00 0.27 0.20 0.00 0.19 -4.97 105.19 109.87 1w5x n GLY 49 Ca -0.18 -2.11 0.07 0.00 0.00 0.00 0.00 46.02 43.80 1w5x n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1w5x h ILE 50 N 0.50 1.04 -0.03 -0.61 2.10 -2.02 -2.75 117.51 115.75 1w5x h ILE 50 Ca 0.00 -0.13 0.00 0.00 1.08 0.00 0.00 64.86 65.81 1w5x h ILE 50 Cb 0.00 0.94 0.00 0.00 -1.09 0.00 0.00 36.82 36.67 1w5x h ILE 50 CO 0.00 0.05 -0.06 0.61 -1.08 0.00 0.00 178.15 177.67 1w5x n GLY 51 N -1.45 0.86 0.00 8.18 0.00 -1.26 -5.08 105.19 106.44 1w5x n GLY 51 Ca -0.02 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.32 1w5x n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1w5x n GLY 52 N 1.35 0.77 3.60 -0.02 0.00 -1.04 -5.11 105.19 104.74 1w5x n GLY 52 Ca 0.13 -1.83 -0.26 0.00 0.00 0.00 0.00 46.02 44.06 1w5x n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1w5x s PHE 53 N -2.78 2.68 0.05 1.61 0.40 -1.26 0.55 117.98 119.23 1w5x s PHE 53 Ca 0.00 -0.20 0.02 0.00 -0.60 0.00 0.00 56.93 56.15 1w5x s PHE 53 Cb 0.00 -1.29 -0.03 0.00 0.51 0.00 0.00 43.02 42.22 1w5x s PHE 53 CO 0.00 0.53 -0.07 0.96 0.70 0.00 0.00 175.22 177.34 1w5x s ILE 54 N -1.81 0.53 -0.04 0.64 -4.36 -0.72 -4.98 121.20 110.45 1w5x s ILE 54 Ca 0.26 -1.16 -0.17 0.00 -0.26 0.00 0.00 60.65 59.33 1w5x s ILE 54 Cb -0.08 -0.70 -0.05 0.00 1.25 0.00 0.00 42.46 42.87 1w5x s ILE 54 CO 0.17 -0.44 0.46 -0.54 0.24 0.00 0.00 174.94 174.82 1w5x s LYS 55 N -1.82 4.13 0.22 0.37 1.02 -1.26 -2.22 119.74 120.18 1w5x s LYS 55 Ca -0.08 0.47 0.03 0.00 0.02 0.00 0.00 55.97 56.41 1w5x s LYS 55 Cb -0.08 -3.31 -0.05 0.00 -0.52 0.00 0.00 37.83 33.87 1w5x s LYS 55 CO -0.00 0.47 0.02 0.14 -0.92 0.00 0.00 175.35 175.05 1w5x s VAL 56 N -0.39 0.85 -0.18 3.17 -7.23 -0.30 -4.49 120.40 111.82 1w5x s VAL 56 Ca 0.25 -2.01 -0.08 0.00 -1.81 0.00 0.00 61.98 58.33 1w5x s VAL 56 Cb -0.16 -2.33 -0.04 0.00 0.56 0.00 0.00 36.38 34.40 1w5x s VAL 56 CO 0.13 -0.31 0.08 -0.13 -0.31 0.00 0.00 175.10 174.56 1w5x s ARG 57 N -3.91 4.00 -0.26 4.82 0.52 0.82 -2.32 118.95 122.63 1w5x s ARG 57 Ca 0.29 -0.30 -0.10 0.00 -0.52 0.00 0.00 55.73 55.10 1w5x s ARG 57 Cb 0.06 -3.27 -0.05 0.00 0.52 0.00 0.00 34.95 32.22 1w5x s ARG 57 CO 0.08 0.31 0.16 -1.14 0.02 0.00 0.00 175.30 174.73 1w5x s GLN 58 N 0.28 3.97 -0.09 3.54 0.74 0.10 -0.82 119.66 127.38 1w5x s GLN 58 Ca 0.05 -0.32 0.01 0.00 0.05 0.00 0.00 55.36 55.16 1w5x s GLN 58 Cb -0.12 -3.56 -0.02 0.00 1.10 0.00 0.00 33.01 30.41 1w5x s GLN 58 CO -0.00 -0.07 -0.12 0.71 -0.55 0.00 0.00 175.29 175.25 1w5x s TYR 59 N 1.42 2.80 0.21 1.67 1.51 -0.31 -1.48 117.35 123.17 1w5x s TYR 59 Ca 0.07 -0.31 0.07 0.00 -1.01 0.00 0.00 57.07 55.88 1w5x s TYR 59 Cb -0.15 -1.74 -0.04 0.00 -0.11 0.00 0.00 41.96 39.92 1w5x s TYR 59 CO 0.07 0.05 0.11 -0.51 -1.11 0.00 0.00 175.55 174.17 1w5x s ASP 60 N -0.28 5.27 -1.27 2.29 1.01 -1.26 -0.94 116.67 121.50 1w5x s ASP 60 Ca 0.02 -0.28 -0.05 0.00 0.71 0.00 0.00 52.55 52.96 1w5x s ASP 60 Cb -0.13 -1.28 -0.01 0.00 1.01 0.00 0.00 42.92 42.51 1w5x s ASP 60 CO 0.03 0.03 0.69 1.67 0.21 0.00 0.00 175.17 177.80 1w5x n GLN 61 N -0.63 -3.62 -3.73 8.23 7.27 -1.13 -4.92 117.38 118.85 1w5x n GLN 61 Ca -0.08 0.57 -0.36 0.00 0.07 0.00 0.00 57.00 57.20 1w5x n GLN 61 Cb 0.56 -4.89 -0.07 0.00 2.41 0.00 0.00 30.24 28.25 1w5x n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1w5x s ILE 62 N -3.65 5.41 -0.00 1.69 -1.09 0.45 -4.76 121.20 119.25 1w5x s ILE 62 Ca 0.14 0.25 -0.30 0.00 -2.23 0.00 0.00 60.65 58.51 1w5x s ILE 62 Cb -0.04 -3.48 -0.03 0.00 -1.58 0.00 0.00 42.46 37.32 1w5x s ILE 62 CO 0.83 0.47 1.03 -0.22 -1.23 0.00 0.00 174.94 175.83 1w5x s LEU 63 N 0.07 4.35 -0.12 2.97 2.96 -1.26 -1.51 118.68 126.13 1w5x s LEU 63 Ca 0.11 1.72 -0.06 0.00 -0.22 0.00 0.00 54.13 55.67 1w5x s LEU 63 Cb -0.12 -3.57 0.05 0.00 0.50 0.00 0.00 46.19 43.05 1w5x s LEU 63 CO 0.00 -0.34 0.29 -0.51 -1.32 0.00 0.00 176.35 174.47 1w5x s ILE 64 N 1.20 -0.05 -0.21 6.68 2.07 0.27 -4.54 121.20 126.63 1w5x s ILE 64 Ca 0.53 0.14 -0.10 0.00 -1.41 0.00 0.00 60.65 59.81 1w5x s ILE 64 Cb -0.22 -0.44 -0.05 0.00 0.13 0.00 0.00 42.46 41.88 1w5x s ILE 64 CO 0.27 0.06 0.12 -0.70 -1.91 0.00 0.00 174.94 172.78 1w5x s GLU 65 N 1.32 4.10 -0.22 3.50 2.12 -0.37 -0.45 118.70 128.72 1w5x s GLU 65 Ca -0.09 -0.26 0.02 0.00 0.36 0.00 0.00 54.97 54.99 1w5x s GLU 65 Cb -0.10 -3.41 0.04 0.00 0.26 0.00 0.00 34.13 30.92 1w5x s GLU 65 CO -0.10 0.22 -0.13 0.42 -0.54 0.00 0.00 175.26 175.13 1w5x s ILE 66 N 0.59 1.95 -1.55 -3.70 1.01 0.92 -0.55 121.20 119.86 1w5x s ILE 66 Ca 0.07 -1.25 -0.14 0.00 0.00 0.00 0.00 60.65 59.33 1w5x s ILE 66 Cb -0.12 -1.98 0.10 0.00 0.01 0.00 0.00 42.46 40.47 1w5x s ILE 66 CO 0.00 0.17 0.89 0.00 0.00 0.00 0.00 174.94 176.01 1w5x n GLY 68 N -1.57 2.46 3.66 0.00 0.00 -1.26 -5.01 105.19 103.46 1w5x n GLY 68 Ca 0.04 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 1w5x n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1w5x s HIS 69 N -2.24 3.36 0.04 1.61 4.02 0.47 -5.04 115.29 117.51 1w5x s HIS 69 Ca 0.00 0.92 -0.28 0.00 1.02 0.00 0.00 55.06 56.72 1w5x s HIS 69 Cb 0.00 -2.80 -0.05 0.00 -1.02 0.00 0.00 32.58 28.71 1w5x s HIS 69 CO 0.00 -0.19 0.87 0.15 1.02 0.00 0.00 174.74 176.59 1w5x s LYS 70 N 1.98 4.56 0.08 1.40 1.02 -1.26 -0.06 119.74 127.47 1w5x s LYS 70 Ca 0.28 1.25 0.04 0.00 0.02 0.00 0.00 55.97 57.56 1w5x s LYS 70 Cb -0.16 -3.41 -0.03 0.00 -0.52 0.00 0.00 37.83 33.71 1w5x s LYS 70 CO 0.10 0.14 -0.10 0.00 -0.92 0.00 0.00 175.35 174.57 1w5x s ALA 71 N 0.37 1.02 -0.15 5.17 0.00 0.41 -4.93 121.76 123.65 1w5x s ALA 71 Ca 0.44 -1.10 -0.03 0.00 0.00 0.00 0.00 51.96 51.27 1w5x s ALA 71 Cb -0.21 0.02 0.05 0.00 0.00 0.00 0.00 23.12 22.98 1w5x s ALA 71 CO 0.26 -0.01 0.05 0.42 0.00 0.00 0.00 175.76 176.47 1w5x s ILE 72 N -2.15 0.21 0.00 0.00 1.01 -1.26 -0.56 121.20 118.46 1w5x s ILE 72 Ca 0.02 -0.20 0.00 0.00 0.00 0.00 0.00 60.65 60.47 1w5x s ILE 72 Cb -0.05 -0.69 0.00 0.00 0.01 0.00 0.00 42.46 41.73 1w5x s ILE 72 CO 0.00 -0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.44 1w5x n GLY 73 N 5.17 2.08 3.71 6.18 0.00 -0.57 -4.78 105.19 116.98 1w5x n GLY 73 Ca -0.07 -0.84 -0.42 0.00 0.00 0.00 0.00 46.02 44.69 1w5x n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1w5x s THR 74 N -2.78 4.64 -0.06 2.61 2.01 -1.26 -0.41 115.64 120.40 1w5x s THR 74 Ca 0.00 1.96 0.03 0.00 0.31 0.00 0.00 61.69 63.99 1w5x s THR 74 Cb 0.00 -4.25 0.01 0.00 0.01 0.00 0.00 72.50 68.26 1w5x s THR 74 CO 0.00 0.19 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.29 1w5x s VAL 75 N 0.78 1.26 0.02 3.82 1.01 -0.11 -4.53 120.40 122.64 1w5x s VAL 75 Ca 0.52 -0.57 -0.01 0.00 0.00 0.00 0.00 61.98 61.91 1w5x s VAL 75 Cb -0.23 -1.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 1w5x s VAL 75 CO 0.29 0.38 0.17 -0.76 0.00 0.00 0.00 175.10 175.18 1w5x s LEU 76 N 0.45 4.27 -0.06 3.92 1.43 0.90 -1.16 118.68 128.44 1w5x s LEU 76 Ca -0.12 0.27 0.02 0.00 -1.03 0.00 0.00 54.13 53.28 1w5x s LEU 76 Cb -0.14 -2.68 0.02 0.00 0.03 0.00 0.00 46.19 43.41 1w5x s LEU 76 CO 0.04 0.23 -0.10 -0.69 0.23 0.00 0.00 176.35 176.05 1w5x s VAL 77 N -1.38 0.98 -0.01 -1.59 1.01 0.00 0.05 120.40 119.47 1w5x s VAL 77 Ca 0.29 -0.39 -0.04 0.00 0.00 0.00 0.00 61.98 61.84 1w5x s VAL 77 Cb -0.13 -0.92 0.01 0.00 0.00 0.00 0.00 36.38 35.35 1w5x s VAL 77 CO 0.21 0.32 0.20 0.61 0.00 0.00 0.00 175.10 176.44 1w5x n GLY 78 N 3.85 0.47 2.27 4.51 0.00 -0.82 -0.12 105.19 115.35 1w5x n GLY 78 Ca -0.23 -0.85 -0.11 0.00 0.00 0.00 0.00 46.02 44.83 1w5x n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1w5x n PRO 79 N -0.14 1.47 -2.86 1.61 -0.04 -1.26 -3.30 135.00 130.47 1w5x n PRO 79 Ca 0.01 -0.82 -0.36 0.00 -0.04 0.00 0.00 63.50 62.29 1w5x n PRO 79 Cb 0.09 -1.95 -0.06 0.00 -0.04 0.00 0.00 33.50 31.53 1w5x n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1w5x s THR 80 N 2.06 4.31 0.42 0.52 -1.32 -1.26 -4.96 115.64 115.42 1w5x s THR 80 Ca 0.42 1.66 0.19 0.00 -1.21 0.00 0.00 61.69 62.75 1w5x s THR 80 Cb 0.18 -3.93 0.21 0.00 -1.51 0.00 0.00 72.50 67.45 1w5x s THR 80 CO -0.01 0.10 1.99 -0.65 -2.21 0.00 0.00 174.62 173.85 1w5x h PRO 81 N 3.08 0.00 -3.60 7.08 0.11 -1.97 -3.44 132.00 133.25 1w5x h PRO 81 Ca -0.47 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.57 1w5x h PRO 81 Cb 1.19 0.00 -0.13 0.00 0.11 0.00 0.00 31.00 32.17 1w5x h PRO 81 CO 0.65 0.19 -0.21 0.14 -0.21 0.00 0.00 178.00 178.56 1w5x s VAL 82 N -4.41 0.10 0.03 3.15 -7.23 -1.26 -5.08 120.40 105.70 1w5x s VAL 82 Ca -0.03 -0.91 -0.30 0.00 -1.81 0.00 0.00 61.98 58.92 1w5x s VAL 82 Cb 0.15 -1.32 -0.05 0.00 0.56 0.00 0.00 36.38 35.71 1w5x s VAL 82 CO 0.66 -0.44 1.23 0.20 -0.31 0.00 0.00 175.10 176.45 1w5x s ASN 83 N -2.85 7.03 -0.13 4.85 0.01 -1.26 -4.68 114.94 117.92 1w5x s ASN 83 Ca 0.05 1.99 0.03 0.00 -0.71 0.00 0.00 52.86 54.23 1w5x s ASN 83 Cb 0.03 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.13 1w5x s ASN 83 CO -0.10 -0.54 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.11 1w5x s ILE 84 N 1.51 1.97 -0.39 0.60 1.01 0.51 -0.62 121.20 125.79 1w5x s ILE 84 Ca 0.59 -0.93 -0.14 0.00 0.00 0.00 0.00 60.65 60.16 1w5x s ILE 84 Cb -0.29 -1.74 0.01 0.00 0.01 0.00 0.00 42.46 40.45 1w5x s ILE 84 CO 0.27 0.53 0.28 -0.63 0.00 0.00 0.00 174.94 175.40 1w5x s ILE 85 N 0.73 5.27 0.42 2.92 -1.09 0.09 -1.39 121.20 128.14 1w5x s ILE 85 Ca -0.10 -0.50 0.00 0.00 -2.23 0.00 0.00 60.65 57.82 1w5x s ILE 85 Cb -0.16 -3.86 0.08 0.00 -1.58 0.00 0.00 42.46 36.94 1w5x s ILE 85 CO 0.01 -0.21 0.57 0.61 -1.23 0.00 0.00 174.94 174.69 1w5x n GLY 86 N 5.14 0.75 0.30 6.18 0.00 -1.13 -1.44 105.19 114.99 1w5x n GLY 86 Ca -0.11 -2.01 0.12 0.00 0.00 0.00 0.00 46.02 44.01 1w5x n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1w5x h ARG 87 N 0.00 0.03 -0.60 1.61 3.08 -0.79 -0.45 114.38 117.26 1w5x h ARG 87 Ca -0.19 -0.00 0.03 0.00 0.07 0.00 0.00 59.98 59.89 1w5x h ARG 87 Cb 0.71 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.72 1w5x h ARG 87 CO 0.21 0.02 0.40 -2.95 -1.07 0.00 0.00 179.97 176.57 1w5x h ASN 88 N 0.03 0.62 0.15 7.04 -1.07 -1.77 -1.42 115.58 119.16 1w5x h ASN 88 Ca 0.09 -0.01 -0.33 0.00 0.07 0.00 0.00 56.30 56.12 1w5x h ASN 88 Cb 0.32 -0.15 -0.06 0.00 -2.07 0.00 0.00 38.32 36.36 1w5x h ASN 88 CO -0.00 0.44 -2.16 0.18 0.07 0.00 0.00 177.43 175.95 1w5x n LEU 89 N -4.46 0.26 -0.21 6.14 4.77 -0.83 -3.98 117.00 118.69 1w5x n LEU 89 Ca 0.07 0.12 0.02 0.00 -0.03 0.00 0.00 56.01 56.19 1w5x n LEU 89 Cb 0.12 0.38 0.27 0.00 -2.33 0.00 0.00 43.42 41.86 1w5x n LEU 89 CO 0.35 0.44 1.23 -0.07 -1.33 0.00 0.00 177.39 178.01 1w5x h LEU 90 N 0.00 0.82 -0.95 2.23 3.38 -0.86 -1.06 115.31 118.86 1w5x h LEU 90 Ca -0.44 -0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.41 1w5x h LEU 90 Cb 2.11 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.66 1w5x h LEU 90 CO 0.04 0.58 -0.33 0.71 0.09 0.00 0.00 178.44 179.53 1w5x h THR 91 N 0.96 1.28 -0.18 0.22 1.35 -1.43 -0.80 112.91 114.31 1w5x h THR 91 Ca 0.28 -1.37 -0.07 0.00 -0.55 0.00 0.00 66.41 64.71 1w5x h THR 91 Cb -0.03 1.50 -0.01 0.00 -1.73 0.00 0.00 68.15 67.88 1w5x h THR 91 CO -0.07 0.42 -0.19 1.56 -0.25 0.00 0.00 175.52 176.99 1w5x h GLN 92 N 0.32 0.31 -0.28 4.72 4.20 -1.34 -2.31 115.11 120.72 1w5x h GLN 92 Ca 0.04 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.66 1w5x h GLN 92 Cb 0.73 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.48 1w5x h GLN 92 CO 0.06 0.50 0.00 0.44 -0.67 0.00 0.00 178.83 179.15 1w5x n ILE 93 N -4.20 0.37 -2.17 2.54 -5.35 -0.95 -4.93 119.36 104.68 1w5x n ILE 93 Ca -0.01 -0.48 -0.09 0.00 -0.27 0.00 0.00 62.75 61.90 1w5x n ILE 93 Cb 0.33 0.46 -0.00 0.00 -1.74 0.00 0.00 39.64 38.69 1w5x n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1w5x n GLY 94 N 1.22 0.02 3.73 3.28 0.00 -0.87 -5.00 105.19 107.56 1w5x n GLY 94 Ca 0.16 -0.53 -0.41 0.00 0.00 0.00 0.00 46.02 45.24 1w5x n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1w5x s THR 96 N 0.11 0.76 -0.14 0.00 -4.23 -1.26 -4.69 115.64 106.19 1w5x s THR 96 Ca 0.49 -1.96 -0.09 0.00 -1.18 0.00 0.00 61.69 58.95 1w5x s THR 96 Cb -0.25 -1.75 -0.04 0.00 1.34 0.00 0.00 72.50 71.79 1w5x s THR 96 CO 0.31 -0.82 0.16 -0.76 -0.54 0.00 0.00 174.62 172.97 1w5x s LEU 97 N -3.07 4.33 0.01 4.79 1.43 -1.26 -5.09 118.68 119.81 1w5x s LEU 97 Ca 0.14 0.42 0.02 0.00 -1.03 0.00 0.00 54.13 53.67 1w5x s LEU 97 Cb 0.05 -2.12 -0.01 0.00 0.03 0.00 0.00 46.19 44.14 1w5x s LEU 97 CO -0.03 0.31 -0.06 0.20 0.23 0.00 0.00 176.35 177.01 1w5x s ASN 98 N -0.50 0.63 0.00 2.29 0.01 -1.26 -5.29 114.94 110.82 1w5x s ASN 98 Ca 0.13 -0.23 0.00 0.00 -0.71 0.00 0.00 52.86 52.05 1w5x s ASN 98 Cb -0.12 -0.03 0.00 0.00 0.41 0.00 0.00 41.25 41.51 1w5x s ASN 98 CO 0.02 -0.03 0.00 2.22 -1.51 0.00 0.00 177.10 177.81