#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cyx s GLN 2 N 0.00 3.56 -0.21 0.54 0.74 -1.26 -5.09 119.66 117.94 3cyx s GLN 2 Ca 0.00 -0.54 -0.05 0.00 0.05 0.00 0.00 55.36 54.83 3cyx s GLN 2 Cb 0.00 -3.13 -0.02 0.00 1.10 0.00 0.00 33.01 30.96 3cyx s GLN 2 CO 0.00 -0.11 -0.01 0.42 -0.55 0.00 0.00 175.29 175.04 3cyx s ILE 3 N 1.32 3.77 0.77 -2.34 1.01 -1.26 -5.10 121.20 119.38 3cyx s ILE 3 Ca 0.04 -0.37 -0.10 0.00 0.00 0.00 0.00 60.65 60.22 3cyx s ILE 3 Cb -0.15 -2.71 0.07 0.00 0.01 0.00 0.00 42.46 39.68 3cyx s ILE 3 CO 0.01 0.42 1.12 0.42 0.00 0.00 0.00 174.94 176.91 3cyx s THR 4 N 1.21 2.11 -0.14 2.92 -4.23 -1.26 -5.02 115.64 111.23 3cyx s THR 4 Ca 0.03 -0.09 0.18 0.00 -1.18 0.00 0.00 61.69 60.64 3cyx s THR 4 Cb -0.15 -3.01 0.33 0.00 1.34 0.00 0.00 72.50 71.02 3cyx s THR 4 CO 0.01 -0.01 1.19 0.18 -0.54 0.00 0.00 174.62 175.45 3cyx n LEU 5 N -3.18 2.59 0.22 4.79 4.77 -1.26 -4.61 117.00 120.32 3cyx n LEU 5 Ca 0.08 -3.10 0.06 0.00 -0.03 0.00 0.00 56.01 53.02 3cyx n LEU 5 Cb 0.61 -0.45 0.51 0.00 -2.33 0.00 0.00 43.42 41.76 3cyx n LEU 5 CO 0.55 0.72 0.87 -0.50 -1.33 0.00 0.00 177.39 177.71 3cyx h TRP 6 N 0.29 0.00 -2.79 -1.77 4.06 -2.06 -3.44 115.95 110.24 3cyx h TRP 6 Ca 0.00 0.00 -0.48 0.00 2.06 0.00 0.00 58.89 60.47 3cyx h TRP 6 Cb 1.07 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.09 3cyx h TRP 6 CO 0.09 0.22 -0.61 -1.59 -3.56 0.00 0.00 178.44 172.99 3cyx s LYS 7 N -4.44 1.65 0.28 0.49 -2.85 -1.26 -5.11 119.74 108.49 3cyx s LYS 7 Ca -0.03 -1.91 -0.30 0.00 -1.00 0.00 0.00 55.97 52.72 3cyx s LYS 7 Cb 0.15 -0.92 -0.12 0.00 -2.06 0.00 0.00 37.83 34.88 3cyx s LYS 7 CO 0.68 -0.16 1.54 0.54 0.10 0.00 0.00 175.35 178.05 3cyx n ARG 8 N -0.69 2.51 -2.56 1.78 1.74 -1.26 -4.87 116.66 113.31 3cyx n ARG 8 Ca -0.03 0.89 -0.43 0.00 -0.77 0.00 0.00 57.85 57.52 3cyx n ARG 8 Cb 0.66 -2.64 0.00 0.00 -1.02 0.00 0.00 32.46 29.46 3cyx n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3cyx n PRO 9 N 2.16 3.22 -3.41 5.56 -0.04 -1.26 -4.95 135.00 136.29 3cyx n PRO 9 Ca 0.10 -3.36 -0.38 0.00 -0.04 0.00 0.00 63.50 59.82 3cyx n PRO 9 Cb 0.35 -3.33 -0.06 0.00 -0.04 0.00 0.00 33.50 30.42 3cyx n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3cyx s LEU 10 N 3.10 4.41 0.15 1.53 1.43 -1.26 -1.04 118.68 127.00 3cyx s LEU 10 Ca 0.50 0.94 0.03 0.00 -1.03 0.00 0.00 54.13 54.57 3cyx s LEU 10 Cb 0.04 -2.66 -0.05 0.00 0.03 0.00 0.00 46.19 43.55 3cyx s LEU 10 CO 0.04 0.20 -0.05 0.68 0.23 0.00 0.00 176.35 177.44 3cyx s VAL 11 N -0.45 0.91 0.06 -1.59 -7.23 0.22 -4.95 120.40 107.37 3cyx s VAL 11 Ca 0.25 -2.01 -0.23 0.00 -1.81 0.00 0.00 61.98 58.18 3cyx s VAL 11 Cb -0.16 -1.95 -0.06 0.00 0.56 0.00 0.00 36.38 34.77 3cyx s VAL 11 CO 0.13 -0.65 0.69 -0.89 -0.31 0.00 0.00 175.10 174.07 3cyx s THR 12 N -3.50 4.70 0.20 5.32 2.01 -1.26 -0.89 115.64 122.22 3cyx s THR 12 Ca 0.19 1.47 0.10 0.00 0.31 0.00 0.00 61.69 63.76 3cyx s THR 12 Cb 0.05 -4.03 -0.04 0.00 0.01 0.00 0.00 72.50 68.48 3cyx s THR 12 CO 0.01 0.44 -0.20 0.27 -0.69 0.00 0.00 174.62 174.46 3cyx s ILE 13 N -0.50 2.09 -0.14 1.82 -4.36 0.42 -1.27 121.20 119.26 3cyx s ILE 13 Ca 0.34 -2.07 0.02 0.00 -0.26 0.00 0.00 60.65 58.69 3cyx s ILE 13 Cb -0.20 -2.03 0.01 0.00 1.25 0.00 0.00 42.46 41.49 3cyx s ILE 13 CO 0.21 -0.29 -0.21 -0.75 0.24 0.00 0.00 174.94 174.14 3cyx s LYS 14 N -2.96 2.90 -0.12 0.37 2.20 -0.16 -1.23 119.74 120.74 3cyx s LYS 14 Ca 0.20 -0.81 -0.08 0.00 -0.36 0.00 0.00 55.97 54.92 3cyx s LYS 14 Cb -0.06 -2.37 0.04 0.00 -1.51 0.00 0.00 37.83 33.93 3cyx s LYS 14 CO 0.09 -0.04 0.30 -1.50 -0.36 0.00 0.00 175.35 173.84 3cyx s ILE 15 N 0.90 -0.02 -1.50 5.43 2.07 -0.20 -1.36 121.20 126.52 3cyx s ILE 15 Ca -0.06 0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.23 3cyx s ILE 15 Cb -0.15 -0.44 0.01 0.00 0.13 0.00 0.00 42.46 42.01 3cyx s ILE 15 CO -0.03 0.03 0.24 0.61 -1.91 0.00 0.00 174.94 173.88 3cyx n GLY 16 N 3.61 -0.51 2.51 1.50 0.00 -1.26 -0.99 105.19 110.05 3cyx n GLY 16 Ca -0.19 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.88 3cyx n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cyx n GLY 17 N -1.14 0.67 3.37 -0.02 0.00 -1.26 -5.01 105.19 101.79 3cyx n GLY 17 Ca -0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.56 3cyx n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3cyx s GLN 18 N -0.11 1.97 -0.08 1.61 -0.21 -0.17 -5.12 119.66 117.56 3cyx s GLN 18 Ca 0.00 -1.02 -0.19 0.00 0.02 0.00 0.00 55.36 54.17 3cyx s GLN 18 Cb 0.00 -2.06 -0.04 0.00 1.00 0.00 0.00 33.01 31.91 3cyx s GLN 18 CO 0.00 0.54 0.54 -0.51 -2.12 0.00 0.00 175.29 173.73 3cyx s LEU 19 N -1.11 4.32 0.09 2.90 1.43 -1.26 -1.03 118.68 124.02 3cyx s LEU 19 Ca 0.12 0.96 0.00 0.00 -1.03 0.00 0.00 54.13 54.18 3cyx s LEU 19 Cb -0.10 -2.80 -0.04 0.00 0.03 0.00 0.00 46.19 43.27 3cyx s LEU 19 CO 0.02 0.01 -0.02 -0.54 0.23 0.00 0.00 176.35 176.05 3cyx s LYS 20 N 0.41 0.79 -0.06 1.70 1.02 -0.36 -4.99 119.74 118.25 3cyx s LYS 20 Ca 0.29 -1.33 -0.08 0.00 0.02 0.00 0.00 55.97 54.87 3cyx s LYS 20 Cb -0.16 0.05 -0.04 0.00 -0.52 0.00 0.00 37.83 37.15 3cyx s LYS 20 CO 0.13 -0.12 0.22 -1.21 -0.92 0.00 0.00 175.35 173.46 3cyx s GLU 21 N -3.92 3.56 0.06 1.68 0.41 -1.26 -0.44 118.70 118.79 3cyx s GLU 21 Ca 0.14 -0.02 -0.09 0.00 -0.41 0.00 0.00 54.97 54.58 3cyx s GLU 21 Cb 0.07 -3.17 0.00 0.00 -1.78 0.00 0.00 34.13 29.25 3cyx s GLU 21 CO -0.05 0.73 0.20 0.00 -0.49 0.00 0.00 175.26 175.65 3cyx s ALA 22 N -1.11 -0.32 -0.18 5.21 0.00 -0.07 -4.52 121.76 120.77 3cyx s ALA 22 Ca 0.20 -0.41 -0.15 0.00 0.00 0.00 0.00 51.96 51.60 3cyx s ALA 22 Cb -0.13 0.37 -0.04 0.00 0.00 0.00 0.00 23.12 23.32 3cyx s ALA 22 CO 0.09 -0.43 0.37 -1.17 0.00 0.00 0.00 175.76 174.62 3cyx s LEU 23 N -2.42 4.20 -0.42 0.00 2.96 -0.10 -0.61 118.68 122.30 3cyx s LEU 23 Ca -0.01 0.54 -0.29 0.00 -0.22 0.00 0.00 54.13 54.15 3cyx s LEU 23 Cb 0.01 -2.48 0.02 0.00 0.50 0.00 0.00 46.19 44.24 3cyx s LEU 23 CO -0.07 -0.01 1.27 -0.76 -1.32 0.00 0.00 176.35 175.46 3cyx s LEU 24 N 0.96 3.66 -0.44 -0.68 1.43 -0.21 -0.73 118.68 122.66 3cyx s LEU 24 Ca 0.19 0.73 0.03 0.00 -1.03 0.00 0.00 54.13 54.05 3cyx s LEU 24 Cb -0.14 -3.54 0.13 0.00 0.03 0.00 0.00 46.19 42.66 3cyx s LEU 24 CO 0.07 -1.29 0.21 -0.62 0.23 0.00 0.00 176.35 174.95 3cyx s ASP 25 N 3.08 3.99 0.56 2.29 -1.08 -0.33 -4.78 116.67 120.39 3cyx s ASP 25 Ca 0.54 -2.60 0.36 0.00 -0.52 0.00 0.00 52.55 50.34 3cyx s ASP 25 Cb -0.11 -1.25 1.64 0.00 -1.46 0.00 0.00 42.92 41.74 3cyx s ASP 25 CO 0.30 -0.28 2.07 0.71 0.52 0.00 0.00 175.17 178.49 3cyx h THR 26 N 5.57 0.00 -0.07 1.71 1.35 -1.93 -2.29 112.91 117.25 3cyx h THR 26 Ca -0.05 -0.33 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 3cyx h THR 26 Cb 0.93 1.29 0.00 0.00 -1.73 0.00 0.00 68.15 68.65 3cyx h THR 26 CO 0.55 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.43 3cyx n GLY 27 N -0.33 -0.33 3.50 5.82 0.00 -1.26 -4.81 105.19 107.78 3cyx n GLY 27 Ca -0.00 -0.30 -0.34 0.00 0.00 0.00 0.00 46.02 45.38 3cyx n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3cyx s ALA 28 N -1.92 3.01 0.24 4.61 0.00 -0.86 -4.99 121.76 121.84 3cyx s ALA 28 Ca 0.34 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.45 3cyx s ALA 28 Cb 0.17 -1.57 0.27 0.00 0.00 0.00 0.00 23.12 21.99 3cyx s ALA 28 CO 0.28 0.19 1.69 -0.44 0.00 0.00 0.00 175.76 177.47 3cyx h ASP 29 N 6.75 0.73 -2.29 0.00 3.32 -1.88 0.22 116.42 123.27 3cyx h ASP 29 Ca -0.32 -0.23 -0.61 0.00 0.02 0.00 0.00 57.03 55.90 3cyx h ASP 29 Cb 1.19 -0.20 -0.14 0.00 0.22 0.00 0.00 39.33 40.40 3cyx h ASP 29 CO 0.63 0.89 -0.75 -1.81 -1.72 0.00 0.00 179.24 176.48 3cyx s ASP 30 N -6.73 3.71 -0.23 6.45 1.01 -1.26 -3.07 116.67 116.56 3cyx s ASP 30 Ca -0.09 -0.96 -0.12 0.00 0.71 0.00 0.00 52.55 52.09 3cyx s ASP 30 Cb 0.14 -0.37 -0.05 0.00 1.01 0.00 0.00 42.92 43.65 3cyx s ASP 30 CO 0.82 0.04 0.21 -0.89 0.21 0.00 0.00 175.17 175.56 3cyx s THR 31 N -2.41 5.33 -0.08 -1.27 2.01 -1.26 -3.11 115.64 114.84 3cyx s THR 31 Ca 0.29 0.30 0.00 0.00 0.31 0.00 0.00 61.69 62.60 3cyx s THR 31 Cb -0.05 -3.55 0.02 0.00 0.01 0.00 0.00 72.50 68.93 3cyx s THR 31 CO 0.15 0.33 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.66 3cyx s VAL 32 N 1.05 0.80 0.06 3.82 1.01 -0.50 -1.29 120.40 125.36 3cyx s VAL 32 Ca 0.10 -0.21 0.09 0.00 0.00 0.00 0.00 61.98 61.97 3cyx s VAL 32 Cb -0.14 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.39 3cyx s VAL 32 CO 0.05 0.31 -0.26 -0.63 0.00 0.00 0.00 175.10 174.57 3cyx s ILE 33 N 1.35 2.08 1.06 2.22 -1.09 0.27 -0.88 121.20 126.20 3cyx s ILE 33 Ca -0.03 -1.42 -0.13 0.00 -2.23 0.00 0.00 60.65 56.84 3cyx s ILE 33 Cb -0.14 -1.79 0.17 0.00 -1.58 0.00 0.00 42.46 39.12 3cyx s ILE 33 CO -0.03 0.29 0.72 -1.84 -1.23 0.00 0.00 174.94 172.85 3cyx n GLU 34 N 1.65 -1.40 -1.67 2.79 0.28 -1.25 -1.28 120.64 119.76 3cyx n GLU 34 Ca -0.17 -0.37 -0.46 0.00 -0.16 0.00 0.00 57.16 56.00 3cyx n GLU 34 Cb 0.52 -2.06 -0.04 0.00 1.43 0.00 0.00 31.44 31.29 3cyx n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3cyx n GLU 35 N -3.58 2.13 -3.53 3.44 -0.58 -1.24 -4.55 120.64 112.74 3cyx n GLU 35 Ca 0.05 0.77 -0.09 0.00 -0.42 0.00 0.00 57.16 57.48 3cyx n GLU 35 Cb 0.55 -2.53 -0.02 0.00 -0.57 0.00 0.00 31.44 28.87 3cyx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3cyx s MET 36 N 0.84 1.03 0.13 3.49 0.23 -1.26 -5.05 119.30 118.70 3cyx s MET 36 Ca 0.78 -0.42 -0.24 0.00 -1.03 0.00 0.00 55.69 54.78 3cyx s MET 36 Cb -0.68 0.45 -0.07 0.00 -1.53 0.00 0.00 34.83 32.99 3cyx s MET 36 CO 0.39 -0.46 0.72 -1.12 -2.03 0.00 0.00 175.02 172.52 3cyx s SER 37 N -2.63 7.29 0.06 -1.18 0.01 -1.26 -5.03 113.70 110.96 3cyx s SER 37 Ca 0.05 1.52 0.04 0.00 1.31 0.00 0.00 55.95 58.88 3cyx s SER 37 Cb -0.01 -2.46 -0.03 0.00 0.21 0.00 0.00 66.02 63.73 3cyx s SER 37 CO -0.08 0.20 -0.12 -0.76 0.41 0.00 0.00 173.24 172.89 3cyx s LEU 38 N -0.98 2.28 0.58 2.44 1.43 -1.26 -4.90 118.68 118.27 3cyx s LEU 38 Ca 0.34 -0.61 -0.12 0.00 -1.03 0.00 0.00 54.13 52.71 3cyx s LEU 38 Cb -0.22 -0.39 -0.05 0.00 0.03 0.00 0.00 46.19 45.55 3cyx s LEU 38 CO 0.24 -0.13 1.00 -2.16 0.23 0.00 0.00 176.35 175.53 3cyx s PRO 39 N -1.76 3.70 0.21 1.29 0.04 -1.26 -4.96 135.00 132.27 3cyx s PRO 39 Ca -0.04 0.77 0.00 0.00 0.04 0.00 0.00 61.00 61.77 3cyx s PRO 39 Cb -0.10 -2.12 0.00 0.00 0.04 0.00 0.00 34.50 32.32 3cyx s PRO 39 CO 0.02 -0.45 0.00 0.41 0.04 0.00 0.00 177.00 177.02 3cyx n GLY 40 N -2.34 -2.44 3.86 0.56 0.00 -1.26 -4.96 105.19 98.62 3cyx n GLY 40 Ca 0.06 -1.89 -0.31 0.00 0.00 0.00 0.00 46.02 43.88 3cyx n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3cyx s ARG 41 N -0.32 3.78 0.16 1.61 0.52 -1.26 -5.07 118.95 118.37 3cyx s ARG 41 Ca 0.00 0.78 -0.03 0.00 -0.52 0.00 0.00 55.73 55.96 3cyx s ARG 41 Cb 0.00 -2.16 -0.03 0.00 0.52 0.00 0.00 34.95 33.28 3cyx s ARG 41 CO 0.00 -0.35 0.14 1.67 0.02 0.00 0.00 175.30 176.78 3cyx s TRP 42 N -2.81 0.84 0.03 -0.53 1.48 -1.26 -4.47 118.94 112.23 3cyx s TRP 42 Ca 0.56 -1.17 0.00 0.00 -1.06 0.00 0.00 56.10 54.43 3cyx s TRP 42 Cb -0.10 -0.40 -0.02 0.00 -1.16 0.00 0.00 33.47 31.79 3cyx s TRP 42 CO 0.40 -0.61 -0.04 -1.59 -4.06 0.00 0.00 176.95 171.06 3cyx s LYS 43 N -4.06 0.40 0.46 3.25 -2.85 -0.82 -4.92 119.74 111.19 3cyx s LYS 43 Ca 0.27 -0.75 -0.21 0.00 -1.00 0.00 0.00 55.97 54.28 3cyx s LYS 43 Cb 0.06 0.07 -0.09 0.00 -2.06 0.00 0.00 37.83 35.82 3cyx s LYS 43 CO 0.05 -0.05 1.04 -1.25 0.10 0.00 0.00 175.35 175.24 3cyx s PRO 44 N -1.94 3.89 0.03 1.78 0.04 -1.26 -0.31 135.00 137.22 3cyx s PRO 44 Ca -0.11 1.40 -0.11 0.00 0.04 0.00 0.00 61.00 62.21 3cyx s PRO 44 Cb -0.07 -2.20 0.01 0.00 0.04 0.00 0.00 34.50 32.29 3cyx s PRO 44 CO -0.02 -0.36 0.24 0.21 0.04 0.00 0.00 177.00 177.11 3cyx s LYS 45 N -3.06 0.70 -0.11 4.56 2.20 -0.51 -4.87 119.74 118.65 3cyx s LYS 45 Ca 0.65 -0.48 -0.00 0.00 -0.36 0.00 0.00 55.97 55.77 3cyx s LYS 45 Cb -0.18 0.30 -0.02 0.00 -1.51 0.00 0.00 37.83 36.42 3cyx s LYS 45 CO 0.22 -0.20 -0.10 -1.64 -0.36 0.00 0.00 175.35 173.26 3cyx s MET 46 N -2.19 3.23 0.09 4.03 -1.94 -1.26 -0.86 119.30 120.41 3cyx s MET 46 Ca -0.08 -0.63 0.07 0.00 -1.71 0.00 0.00 55.69 53.35 3cyx s MET 46 Cb -0.03 -2.66 -0.03 0.00 2.01 0.00 0.00 34.83 34.12 3cyx s MET 46 CO -0.01 0.35 -0.18 0.96 -0.01 0.00 0.00 175.02 176.13 3cyx s ILE 47 N 0.02 1.45 0.32 2.53 -4.36 -0.41 -4.96 121.20 115.78 3cyx s ILE 47 Ca -0.03 -1.44 0.05 0.00 -0.26 0.00 0.00 60.65 58.97 3cyx s ILE 47 Cb -0.14 -1.35 -0.06 0.00 1.25 0.00 0.00 42.46 42.16 3cyx s ILE 47 CO 0.04 -0.14 0.01 -0.83 0.24 0.00 0.00 174.94 174.26 3cyx s GLY 48 N -1.85 2.05 0.00 6.27 0.00 -1.26 -0.82 107.32 111.72 3cyx s GLY 48 Ca 0.03 -2.04 0.00 0.00 0.00 0.00 0.00 44.72 42.71 3cyx s GLY 48 CO 0.03 -1.87 0.00 0.61 0.00 0.00 0.00 173.10 171.88 3cyx n GLY 49 N -0.69 1.83 0.31 0.20 0.00 -0.65 -4.98 105.19 101.20 3cyx n GLY 49 Ca -0.04 -0.17 0.20 0.00 0.00 0.00 0.00 46.02 46.01 3cyx n GLY 49 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3cyx h VAL 50 N 0.00 0.04 -0.50 1.61 2.07 -2.03 -2.43 116.25 115.01 3cyx h VAL 50 Ca 0.00 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.24 3cyx h VAL 50 Cb 0.00 1.26 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 3cyx h VAL 50 CO 0.00 0.01 0.00 0.61 0.02 0.00 0.00 177.57 178.21 3cyx n GLY 51 N -0.53 1.71 0.00 2.17 0.00 -1.26 -5.05 105.19 102.23 3cyx n GLY 51 Ca -0.01 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.33 3cyx n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cyx n GLY 52 N 1.47 -0.37 3.59 -0.02 0.00 -0.92 -5.06 105.19 103.88 3cyx n GLY 52 Ca 0.20 -1.88 -0.29 0.00 0.00 0.00 0.00 46.02 44.05 3cyx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3cyx s PHE 53 N 0.00 2.75 0.13 1.61 0.40 -1.26 -1.64 117.98 119.97 3cyx s PHE 53 Ca 0.00 -0.16 0.07 0.00 -0.60 0.00 0.00 56.93 56.24 3cyx s PHE 53 Cb 0.00 -1.42 -0.04 0.00 0.51 0.00 0.00 43.02 42.07 3cyx s PHE 53 CO 0.00 0.44 -0.16 0.96 0.70 0.00 0.00 175.22 177.16 3cyx s ILE 54 N -1.30 1.52 -0.08 0.64 -4.36 0.00 -4.96 121.20 112.66 3cyx s ILE 54 Ca 0.22 -1.76 -0.17 0.00 -0.26 0.00 0.00 60.65 58.68 3cyx s ILE 54 Cb -0.11 -1.63 -0.05 0.00 1.25 0.00 0.00 42.46 41.93 3cyx s ILE 54 CO 0.14 -0.35 0.46 -0.75 0.24 0.00 0.00 174.94 174.69 3cyx s LYS 55 N -2.62 4.24 0.23 0.37 2.47 -1.26 -1.29 119.74 121.88 3cyx s LYS 55 Ca 0.11 0.45 0.02 0.00 -1.56 0.00 0.00 55.97 54.99 3cyx s LYS 55 Cb -0.06 -3.38 -0.05 0.00 -1.46 0.00 0.00 37.83 32.88 3cyx s LYS 55 CO 0.04 0.30 0.03 0.14 0.16 0.00 0.00 175.35 176.03 3cyx s VAL 56 N 0.14 0.82 -0.19 4.02 -7.23 -0.04 -4.44 120.40 113.48 3cyx s VAL 56 Ca 0.25 -2.01 -0.08 0.00 -1.81 0.00 0.00 61.98 58.34 3cyx s VAL 56 Cb -0.16 -2.41 -0.04 0.00 0.56 0.00 0.00 36.38 34.33 3cyx s VAL 56 CO 0.11 -0.24 0.08 -0.13 -0.31 0.00 0.00 175.10 174.61 3cyx s ARG 57 N -3.93 4.00 -0.31 4.82 0.52 0.06 -1.43 118.95 122.68 3cyx s ARG 57 Ca 0.31 -0.33 -0.13 0.00 -0.52 0.00 0.00 55.73 55.06 3cyx s ARG 57 Cb 0.07 -3.26 -0.03 0.00 0.52 0.00 0.00 34.95 32.25 3cyx s ARG 57 CO 0.10 0.25 0.25 -1.14 0.02 0.00 0.00 175.30 174.78 3cyx s GLN 58 N 0.44 3.70 -0.16 3.54 0.74 0.57 -0.87 119.66 127.61 3cyx s GLN 58 Ca 0.04 -0.46 -0.03 0.00 0.05 0.00 0.00 55.36 54.96 3cyx s GLN 58 Cb -0.12 -3.75 -0.02 0.00 1.10 0.00 0.00 33.01 30.22 3cyx s GLN 58 CO 0.00 -0.35 -0.04 0.71 -0.55 0.00 0.00 175.29 175.06 3cyx s TYR 59 N 1.80 3.00 0.24 1.67 1.51 -0.42 -1.95 117.35 123.19 3cyx s TYR 59 Ca 0.08 -0.38 0.05 0.00 -1.01 0.00 0.00 57.07 55.80 3cyx s TYR 59 Cb -0.17 -1.97 -0.03 0.00 -0.11 0.00 0.00 41.96 39.68 3cyx s TYR 59 CO 0.11 -0.10 0.36 -0.51 -1.11 0.00 0.00 175.55 174.30 3cyx s ASP 60 N 0.50 6.31 -1.31 2.29 -0.00 -1.26 -0.94 116.67 122.26 3cyx s ASP 60 Ca -0.04 0.07 -0.01 0.00 -0.00 0.00 0.00 52.55 52.57 3cyx s ASP 60 Cb -0.14 -1.85 0.01 0.00 -0.00 0.00 0.00 42.92 40.93 3cyx s ASP 60 CO 0.03 -0.08 0.78 0.00 -0.00 0.00 0.00 175.17 175.90 3cyx n GLN 61 N -1.42 -5.33 -3.83 8.23 1.13 -1.17 -4.91 117.38 110.08 3cyx n GLN 61 Ca -0.09 0.66 -0.35 0.00 -1.94 0.00 0.00 57.00 55.29 3cyx n GLN 61 Cb 0.57 -5.34 -0.08 0.00 0.11 0.00 0.00 30.24 25.50 3cyx n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3cyx s ILE 62 N -3.58 5.20 0.03 5.09 -1.09 0.01 -4.82 121.20 122.04 3cyx s ILE 62 Ca 0.06 0.11 -0.22 0.00 -2.23 0.00 0.00 60.65 58.38 3cyx s ILE 62 Cb -0.03 -3.36 -0.06 0.00 -1.58 0.00 0.00 42.46 37.43 3cyx s ILE 62 CO 0.80 0.46 0.64 -0.63 -1.23 0.00 0.00 174.94 174.98 3cyx s ILE 63 N 0.26 4.80 0.03 2.92 1.01 -1.26 -1.50 121.20 127.47 3cyx s ILE 63 Ca 0.07 1.35 0.02 0.00 0.00 0.00 0.00 60.65 62.10 3cyx s ILE 63 Cb -0.11 -3.98 -0.02 0.00 0.01 0.00 0.00 42.46 38.36 3cyx s ILE 63 CO -0.01 0.44 -0.08 -0.51 0.00 0.00 0.00 174.94 174.78 3cyx s ILE 64 N -0.38 0.58 -0.20 2.92 2.07 -0.41 -4.50 121.20 121.27 3cyx s ILE 64 Ca 0.33 -0.90 -0.04 0.00 -1.41 0.00 0.00 60.65 58.63 3cyx s ILE 64 Cb -0.19 -0.60 -0.01 0.00 0.13 0.00 0.00 42.46 41.78 3cyx s ILE 64 CO 0.19 -0.24 -0.05 -0.70 -1.91 0.00 0.00 174.94 172.23 3cyx s GLU 65 N -1.25 3.44 -0.27 3.50 2.12 -0.47 -1.16 118.70 124.62 3cyx s GLU 65 Ca -0.06 -0.61 0.03 0.00 0.36 0.00 0.00 54.97 54.69 3cyx s GLU 65 Cb -0.08 -2.96 0.06 0.00 0.26 0.00 0.00 34.13 31.41 3cyx s GLU 65 CO 0.00 -0.07 -0.10 0.42 -0.54 0.00 0.00 175.26 174.97 3cyx s ILE 66 N 1.16 2.25 -1.37 -3.70 1.01 -0.05 -0.98 121.20 119.53 3cyx s ILE 66 Ca 0.02 -1.63 -0.10 0.00 0.00 0.00 0.00 60.65 58.94 3cyx s ILE 66 Cb -0.14 -2.33 0.07 0.00 0.01 0.00 0.00 42.46 40.06 3cyx s ILE 66 CO -0.01 -0.05 0.57 0.00 0.00 0.00 0.00 174.94 175.46 3cyx n ALA 67 N 4.45 -1.09 -0.05 9.38 0.00 -0.40 -1.26 120.51 131.54 3cyx n ALA 67 Ca -0.13 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3cyx n ALA 67 Cb 0.42 -3.15 0.00 0.00 0.00 0.00 0.00 19.45 16.72 3cyx n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3cyx n GLY 68 N -1.29 0.68 3.36 0.00 0.00 -1.26 -5.04 105.19 101.64 3cyx n GLY 68 Ca -0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 3cyx n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3cyx s HIS 69 N -2.28 2.97 0.30 1.61 4.02 -0.39 -5.08 115.29 116.44 3cyx s HIS 69 Ca 0.00 -0.75 -0.13 0.00 1.02 0.00 0.00 55.06 55.21 3cyx s HIS 69 Cb 0.00 -2.09 -0.08 0.00 -1.02 0.00 0.00 32.58 29.39 3cyx s HIS 69 CO 0.00 -0.42 0.67 0.15 1.02 0.00 0.00 174.74 176.16 3cyx s LYS 70 N 1.26 3.91 0.13 1.40 1.02 -1.26 -0.87 119.74 125.32 3cyx s LYS 70 Ca 0.03 0.51 -0.16 0.00 0.02 0.00 0.00 55.97 56.36 3cyx s LYS 70 Cb -0.14 -2.50 0.04 0.00 -0.52 0.00 0.00 37.83 34.70 3cyx s LYS 70 CO -0.01 0.20 0.41 0.00 -0.92 0.00 0.00 175.35 175.03 3cyx s ALA 71 N -1.96 -0.97 0.02 5.17 0.00 -0.31 -4.77 121.76 118.94 3cyx s ALA 71 Ca 0.51 -0.02 0.05 0.00 0.00 0.00 0.00 51.96 52.50 3cyx s ALA 71 Cb -0.11 0.70 -0.02 0.00 0.00 0.00 0.00 23.12 23.69 3cyx s ALA 71 CO 0.20 -0.65 -0.14 -1.50 0.00 0.00 0.00 175.76 173.68 3cyx s ILE 72 N -3.77 1.09 -1.07 0.00 2.07 -1.26 -1.29 121.20 116.97 3cyx s ILE 72 Ca 0.03 -0.81 0.00 0.00 -1.41 0.00 0.00 60.65 58.45 3cyx s ILE 72 Cb 0.02 -0.95 0.00 0.00 0.13 0.00 0.00 42.46 41.65 3cyx s ILE 72 CO -0.12 0.13 0.00 0.61 -1.91 0.00 0.00 174.94 173.65 3cyx n GLY 73 N 2.27 -1.30 3.74 1.50 0.00 -0.56 -4.92 105.19 105.92 3cyx n GLY 73 Ca -0.16 -0.91 -0.41 0.00 0.00 0.00 0.00 46.02 44.54 3cyx n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3cyx s THR 74 N -2.88 4.10 -0.07 2.61 2.01 -1.26 -0.81 115.64 119.33 3cyx s THR 74 Ca 0.00 1.92 0.03 0.00 0.31 0.00 0.00 61.69 63.95 3cyx s THR 74 Cb 0.00 -4.23 0.01 0.00 0.01 0.00 0.00 72.50 68.29 3cyx s THR 74 CO 0.00 0.38 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.45 3cyx s VAL 75 N -0.62 1.51 -0.12 3.82 1.01 -0.11 -4.52 120.40 121.36 3cyx s VAL 75 Ca 0.45 -0.71 -0.06 0.00 0.00 0.00 0.00 61.98 61.66 3cyx s VAL 75 Cb -0.27 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 3cyx s VAL 75 CO 0.33 0.44 0.09 -0.76 0.00 0.00 0.00 175.10 175.20 3cyx s LEU 76 N 0.45 4.10 -0.12 3.92 1.43 -0.41 -1.30 118.68 126.74 3cyx s LEU 76 Ca -0.14 0.33 0.02 0.00 -1.03 0.00 0.00 54.13 53.31 3cyx s LEU 76 Cb -0.16 -1.99 0.01 0.00 0.03 0.00 0.00 46.19 44.08 3cyx s LEU 76 CO 0.05 0.37 -0.18 -0.69 0.23 0.00 0.00 176.35 176.13 3cyx s VAL 77 N -0.78 1.73 -1.11 -1.59 1.01 -0.05 -0.57 120.40 119.04 3cyx s VAL 77 Ca 0.13 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.33 3cyx s VAL 77 Cb -0.12 -1.55 0.00 0.00 0.00 0.00 0.00 36.38 34.71 3cyx s VAL 77 CO 0.03 0.49 0.00 0.61 0.00 0.00 0.00 175.10 176.22 3cyx n GLY 78 N 4.11 -1.00 2.35 4.51 0.00 -0.40 -0.76 105.19 114.00 3cyx n GLY 78 Ca -0.19 -0.83 -0.36 0.00 0.00 0.00 0.00 46.02 44.64 3cyx n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3cyx n PRO 79 N 0.00 3.77 -2.62 1.61 -0.04 -1.26 -3.64 135.00 132.81 3cyx n PRO 79 Ca 0.00 -2.54 -0.41 0.00 -0.04 0.00 0.00 63.50 60.51 3cyx n PRO 79 Cb 0.00 -2.62 -0.05 0.00 -0.04 0.00 0.00 33.50 30.80 3cyx n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3cyx s THR 80 N 0.57 4.07 0.39 0.52 -1.32 -1.26 -4.95 115.64 113.65 3cyx s THR 80 Ca 0.63 1.84 0.27 0.00 -1.21 0.00 0.00 61.69 63.22 3cyx s THR 80 Cb 0.21 -4.17 0.29 0.00 -1.51 0.00 0.00 72.50 67.32 3cyx s THR 80 CO -0.08 0.34 2.05 -0.65 -2.21 0.00 0.00 174.62 174.08 3cyx h PRO 81 N 4.96 0.00 -3.90 7.08 0.11 -1.99 -3.43 132.00 134.83 3cyx h PRO 81 Ca -0.44 0.00 -0.27 0.00 0.11 0.00 0.00 66.00 65.40 3cyx h PRO 81 Cb 1.21 0.00 -0.29 0.00 0.11 0.00 0.00 31.00 32.03 3cyx h PRO 81 CO 0.71 0.12 -0.73 0.08 -0.21 0.00 0.00 178.00 177.97 3cyx s VAL 82 N -4.15 0.13 0.10 3.15 1.01 -1.26 -5.10 120.40 114.28 3cyx s VAL 82 Ca -0.03 -0.06 -0.31 0.00 0.00 0.00 0.00 61.98 61.59 3cyx s VAL 82 Cb 0.13 -0.12 -0.07 0.00 0.00 0.00 0.00 36.38 36.32 3cyx s VAL 82 CO 0.59 0.04 1.24 0.20 0.00 0.00 0.00 175.10 177.17 3cyx s ASN 83 N 0.04 7.02 -0.05 3.32 0.01 -1.26 -4.85 114.94 119.17 3cyx s ASN 83 Ca -0.00 2.13 0.04 0.00 -0.71 0.00 0.00 52.86 54.32 3cyx s ASN 83 Cb -0.02 -2.59 -0.00 0.00 0.41 0.00 0.00 41.25 39.06 3cyx s ASN 83 CO -0.00 -0.50 -0.16 0.27 -1.51 0.00 0.00 177.10 175.20 3cyx s ILE 84 N 0.86 1.37 -0.39 0.60 -4.36 -0.06 -0.92 121.20 118.30 3cyx s ILE 84 Ca 0.59 -0.67 -0.14 0.00 -0.26 0.00 0.00 60.65 60.17 3cyx s ILE 84 Cb -0.32 -1.19 0.01 0.00 1.25 0.00 0.00 42.46 42.22 3cyx s ILE 84 CO 0.31 0.40 0.28 -0.63 0.24 0.00 0.00 174.94 175.53 3cyx s ILE 85 N 0.14 5.18 0.45 8.37 -1.09 0.09 -1.40 121.20 132.94 3cyx s ILE 85 Ca -0.06 -0.60 0.04 0.00 -2.23 0.00 0.00 60.65 57.80 3cyx s ILE 85 Cb -0.12 -3.84 0.08 0.00 -1.58 0.00 0.00 42.46 37.00 3cyx s ILE 85 CO 0.02 -0.24 0.62 0.61 -1.23 0.00 0.00 174.94 174.72 3cyx n GLY 86 N 5.13 1.38 0.26 6.18 0.00 -1.18 -1.18 105.19 115.79 3cyx n GLY 86 Ca -0.11 -2.11 0.10 0.00 0.00 0.00 0.00 46.02 43.89 3cyx n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3cyx h ARG 87 N 0.00 0.00 -0.08 1.61 3.08 -1.00 -0.90 114.38 117.09 3cyx h ARG 87 Ca -0.21 0.00 0.02 0.00 0.07 0.00 0.00 59.98 59.87 3cyx h ARG 87 Cb 0.86 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.91 3cyx h ARG 87 CO 0.26 0.05 0.07 -2.95 -1.07 0.00 0.00 179.97 176.33 3cyx h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.80 -2.09 115.58 117.65 3cyx h ASN 88 Ca -0.00 0.00 -0.17 0.00 0.07 0.00 0.00 56.30 56.20 3cyx h ASN 88 Cb 0.10 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.32 3cyx h ASN 88 CO 0.01 0.00 -1.89 0.18 0.07 0.00 0.00 177.43 175.79 3cyx n LEU 89 N -4.20 0.00 -0.23 6.14 4.77 -0.72 -4.48 117.00 118.27 3cyx n LEU 89 Ca -0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 56.01 55.96 3cyx n LEU 89 Cb 0.18 0.23 0.20 0.00 -2.33 0.00 0.00 43.42 41.70 3cyx n LEU 89 CO 0.31 0.23 1.19 -0.07 -1.33 0.00 0.00 177.39 177.72 3cyx h LEU 90 N 0.00 0.92 -1.15 2.23 3.38 -0.95 -1.71 115.31 118.03 3cyx h LEU 90 Ca -0.26 -0.06 0.02 0.00 0.09 0.00 0.00 57.88 57.68 3cyx h LEU 90 Cb 1.48 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.95 3cyx h LEU 90 CO 0.01 0.72 0.57 0.71 0.09 0.00 0.00 178.44 180.55 3cyx h THR 91 N 1.05 1.19 0.00 0.22 1.35 -1.62 -1.93 112.91 113.17 3cyx h THR 91 Ca 0.27 -0.39 -0.08 0.00 -0.55 0.00 0.00 66.41 65.66 3cyx h THR 91 Cb -0.02 -0.05 -0.01 0.00 -1.73 0.00 0.00 68.15 66.34 3cyx h THR 91 CO -0.05 0.21 -0.40 1.56 -0.25 0.00 0.00 175.52 176.59 3cyx h GLN 92 N 1.14 0.00 -0.30 4.72 1.08 -1.54 -1.90 115.11 118.30 3cyx h GLN 92 Ca 0.33 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.53 3cyx h GLN 92 Cb -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.36 3cyx h GLN 92 CO -0.08 0.40 0.00 0.44 -0.95 0.00 0.00 178.83 178.63 3cyx n ILE 93 N -3.58 0.40 -1.59 2.54 -5.35 -1.10 -4.93 119.36 105.74 3cyx n ILE 93 Ca -0.00 -0.52 -0.01 0.00 -0.27 0.00 0.00 62.75 61.94 3cyx n ILE 93 Cb 0.51 0.51 -0.00 0.00 -1.74 0.00 0.00 39.64 38.93 3cyx n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3cyx n GLY 94 N 1.26 0.39 3.74 3.28 0.00 -0.72 -5.01 105.19 108.13 3cyx n GLY 94 Ca 0.17 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 44.86 3cyx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3cyx s ALA 95 N -2.05 3.35 0.09 4.61 0.00 -0.74 -5.04 121.76 121.98 3cyx s ALA 95 Ca 0.00 0.75 0.03 0.00 0.00 0.00 0.00 51.96 52.74 3cyx s ALA 95 Cb 0.00 -3.31 -0.04 0.00 0.00 0.00 0.00 23.12 19.77 3cyx s ALA 95 CO 0.00 -0.10 -0.09 0.95 0.00 0.00 0.00 175.76 176.53 3cyx s THR 96 N -0.49 0.84 -0.20 0.00 -4.23 -1.26 -4.70 115.64 105.58 3cyx s THR 96 Ca 0.47 -1.66 -0.11 0.00 -1.18 0.00 0.00 61.69 59.20 3cyx s THR 96 Cb -0.28 -1.37 -0.05 0.00 1.34 0.00 0.00 72.50 72.14 3cyx s THR 96 CO 0.34 -0.63 0.17 -0.22 -0.54 0.00 0.00 174.62 173.75 3cyx s LEU 97 N -2.52 4.19 -0.06 4.79 2.96 -1.26 -5.09 118.68 121.68 3cyx s LEU 97 Ca 0.06 0.25 0.03 0.00 -0.22 0.00 0.00 54.13 54.24 3cyx s LEU 97 Cb -0.01 -2.15 0.01 0.00 0.50 0.00 0.00 46.19 44.54 3cyx s LEU 97 CO -0.01 0.13 -0.13 0.20 -1.32 0.00 0.00 176.35 175.22 3cyx s ASN 98 N 0.58 1.86 0.00 3.68 -0.87 -1.26 -5.30 114.94 113.63 3cyx s ASN 98 Ca 0.09 -0.31 0.00 0.00 -1.57 0.00 0.00 52.86 51.07 3cyx s ASN 98 Cb -0.12 -0.82 0.00 0.00 -0.02 0.00 0.00 41.25 40.29 3cyx s ASN 98 CO 0.01 0.05 0.00 2.22 -2.57 0.00 0.00 177.10 176.81