#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cqa s SER 2 N 0.00 -0.13 0.62 1.61 0.15 -1.26 -5.18 113.70 109.51 2cqa s SER 2 Ca 0.00 -0.48 0.05 0.00 0.70 0.00 0.00 55.95 56.23 2cqa s SER 2 Cb 0.00 0.45 0.09 0.00 -1.71 0.00 0.00 66.02 64.86 2cqa s SER 2 CO 0.00 -0.85 0.85 -0.44 1.20 0.00 0.00 173.24 174.00 2cqa s SER 3 N -2.84 4.87 0.00 5.45 0.01 -1.26 -5.12 113.70 114.81 2cqa s SER 3 Ca 0.06 -0.62 0.00 0.00 1.31 0.00 0.00 55.95 56.70 2cqa s SER 3 Cb 0.02 0.08 0.00 0.00 0.21 0.00 0.00 66.02 66.34 2cqa s SER 3 CO -0.09 -1.49 0.00 0.61 0.41 0.00 0.00 173.24 172.68 2cqa n GLY 4 N -2.44 -2.16 3.26 3.44 0.00 -1.26 -5.01 105.19 101.03 2cqa n GLY 4 Ca 0.15 -1.36 -0.36 0.00 0.00 0.00 0.00 46.02 44.45 2cqa n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cqa s SER 5 N -1.56 4.84 -0.25 1.61 0.01 -1.26 -5.05 113.70 112.03 2cqa s SER 5 Ca 0.00 -0.91 -0.02 0.00 1.31 0.00 0.00 55.95 56.33 2cqa s SER 5 Cb 0.00 -1.78 0.13 0.00 0.21 0.00 0.00 66.02 64.58 2cqa s SER 5 CO 0.00 -0.20 0.31 -0.94 0.41 0.00 0.00 173.24 172.83 2cqa s SER 6 N 1.39 0.96 0.06 2.44 1.04 -1.26 -4.91 113.70 113.42 2cqa s SER 6 Ca -0.00 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.20 2cqa s SER 6 Cb -0.18 0.75 0.00 0.00 0.10 0.00 0.00 66.02 66.69 2cqa s SER 6 CO -0.00 -0.34 0.00 0.61 0.98 0.00 0.00 173.24 174.49 2cqa n GLY 7 N 5.34 0.01 0.38 7.32 0.00 -1.26 -4.95 105.19 112.03 2cqa n GLY 7 Ca -0.03 -1.76 -0.14 0.00 0.00 0.00 0.00 46.02 44.09 2cqa n GLY 7 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cqa h LYS 8 N 0.00 -0.73 -2.92 1.61 6.56 -2.08 -3.30 116.57 115.71 2cqa h LYS 8 Ca 0.00 0.05 -0.71 0.00 -1.06 0.00 0.00 60.65 58.93 2cqa h LYS 8 Cb 0.00 0.17 -0.35 0.00 -0.57 0.00 0.00 32.23 31.48 2cqa h LYS 8 CO 0.00 -0.49 0.03 0.39 -2.06 0.00 0.00 179.45 177.32 2cqa n GLU 9 N -4.73 3.14 -3.42 3.15 -0.58 -1.26 -4.96 120.64 111.97 2cqa n GLU 9 Ca -0.09 -4.55 -0.05 0.00 -0.42 0.00 0.00 57.16 52.05 2cqa n GLU 9 Cb 0.35 -2.40 -0.06 0.00 -0.57 0.00 0.00 31.44 28.75 2cqa n GLU 9 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 2cqa s GLU 10 N -2.05 0.42 -0.13 3.49 2.02 -1.24 -5.14 118.70 116.06 2cqa s GLU 10 Ca 0.32 0.89 0.01 0.00 0.02 0.00 0.00 54.97 56.21 2cqa s GLU 10 Cb 0.02 0.14 0.02 0.00 0.10 0.00 0.00 34.13 34.41 2cqa s GLU 10 CO -0.03 -0.48 -0.14 0.95 0.02 0.00 0.00 175.26 175.58 2cqa s THR 11 N 2.68 1.50 -0.42 3.63 -4.23 -1.26 -4.37 115.64 113.16 2cqa s THR 11 Ca 0.09 -0.61 0.04 0.00 -1.18 0.00 0.00 61.69 60.03 2cqa s THR 11 Cb -0.14 -1.40 0.49 0.00 1.34 0.00 0.00 72.50 72.79 2cqa s THR 11 CO -0.17 0.44 1.60 -0.62 -0.54 0.00 0.00 174.62 175.34 2cqa n GLU 12 N 4.59 2.66 -3.82 3.99 4.71 -1.26 -4.97 120.64 126.55 2cqa n GLU 12 Ca -0.17 -3.50 -0.12 0.00 -0.01 0.00 0.00 57.16 53.36 2cqa n GLU 12 Cb 0.50 -2.13 -0.12 0.00 -1.01 0.00 0.00 31.44 28.68 2cqa n GLU 12 CO 0.00 0.00 0.00 0.42 0.09 0.00 0.00 177.13 177.64 2cqa s ILE 13 N -4.14 0.02 -0.05 -3.67 1.01 -1.26 -0.05 121.20 113.05 2cqa s ILE 13 Ca 0.54 -0.16 -0.02 0.00 0.00 0.00 0.00 60.65 61.00 2cqa s ILE 13 Cb 0.45 -0.30 0.03 0.00 0.01 0.00 0.00 42.46 42.65 2cqa s ILE 13 CO 0.02 -0.09 0.09 -0.63 0.00 0.00 0.00 174.94 174.32 2cqa s ILE 14 N -0.26 -0.15 -0.19 2.92 1.01 -1.02 -4.95 121.20 118.55 2cqa s ILE 14 Ca -0.04 0.41 -0.04 0.00 0.00 0.00 0.00 60.65 60.98 2cqa s ILE 14 Cb -0.03 -0.19 -0.02 0.00 0.01 0.00 0.00 42.46 42.23 2cqa s ILE 14 CO 0.01 0.17 -0.02 -0.70 0.00 0.00 0.00 174.94 174.39 2cqa s GLU 15 N 2.20 3.57 0.21 2.79 2.12 -1.26 -1.33 118.70 127.00 2cqa s GLU 15 Ca 0.04 -0.55 -0.05 0.00 0.36 0.00 0.00 54.97 54.77 2cqa s GLU 15 Cb -0.12 -3.01 -0.03 0.00 0.26 0.00 0.00 34.13 31.24 2cqa s GLU 15 CO -0.04 0.03 0.25 0.20 -0.54 0.00 0.00 175.26 175.16 2cqa s GLY 16 N 0.92 1.04 -0.59 -1.50 0.00 -1.18 -4.83 107.32 101.19 2cqa s GLY 16 Ca 0.00 -1.36 -0.24 0.00 0.00 0.00 0.00 44.72 43.13 2cqa s GLY 16 CO 0.01 -1.11 0.94 1.85 0.00 0.00 0.00 173.10 174.80 2cqa s GLU 17 N -4.09 3.25 -0.73 2.90 2.12 -1.23 -2.65 118.70 118.28 2cqa s GLU 17 Ca 0.31 -0.45 -0.29 0.00 0.36 0.00 0.00 54.97 54.90 2cqa s GLU 17 Cb 0.04 -4.11 -0.18 0.00 0.26 0.00 0.00 34.13 30.15 2cqa s GLU 17 CO 0.09 -1.59 2.16 0.28 -0.54 0.00 0.00 175.26 175.66 2cqa n VAL 18 N 6.10 0.00 -0.07 3.70 0.31 0.04 -3.16 118.33 125.24 2cqa n VAL 18 Ca -0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.23 2cqa n VAL 18 Cb 0.47 -0.42 -0.06 0.00 -0.91 0.00 0.00 33.84 32.92 2cqa n VAL 18 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2cqa h VAL 19 N 6.54 0.52 -3.00 2.52 2.07 -0.52 -2.45 116.25 121.92 2cqa h VAL 19 Ca -0.05 -1.52 -0.14 0.00 0.82 0.00 0.00 66.70 65.80 2cqa h VAL 19 Cb 1.13 1.12 -0.24 0.00 -1.52 0.00 0.00 31.29 31.78 2cqa h VAL 19 CO 1.11 0.18 -0.35 -0.70 0.02 0.00 0.00 177.57 177.82 2cqa s GLU 20 N -2.11 0.40 -0.39 1.57 2.12 -1.09 -4.83 118.70 114.36 2cqa s GLU 20 Ca -0.16 0.34 0.03 0.00 0.36 0.00 0.00 54.97 55.54 2cqa s GLU 20 Cb 0.02 0.19 0.11 0.00 0.26 0.00 0.00 34.13 34.71 2cqa s GLU 20 CO 0.34 -0.06 0.14 0.42 -0.54 0.00 0.00 175.26 175.56 2cqa s ILE 21 N -0.04 1.96 0.19 -3.70 1.01 -1.26 -0.93 121.20 118.43 2cqa s ILE 21 Ca -0.02 -2.45 -0.09 0.00 0.00 0.00 0.00 60.65 58.09 2cqa s ILE 21 Cb -0.03 -2.42 -0.07 0.00 0.01 0.00 0.00 42.46 39.96 2cqa s ILE 21 CO 0.01 -0.71 0.49 -1.58 0.00 0.00 0.00 174.94 173.15 2cqa s GLN 22 N 0.65 3.77 -0.25 2.79 -0.44 -0.00 -4.98 119.66 121.19 2cqa s GLN 22 Ca 0.13 0.20 0.02 0.00 -2.50 0.00 0.00 55.36 53.21 2cqa s GLN 22 Cb -0.21 -2.75 0.06 0.00 -1.64 0.00 0.00 33.01 28.47 2cqa s GLN 22 CO -0.08 0.39 -0.10 0.42 0.50 0.00 0.00 175.29 176.42 2cqa s ILE 23 N -1.71 1.98 -0.69 -2.34 -1.09 -1.26 -1.27 121.20 114.82 2cqa s ILE 23 Ca 0.44 -1.50 -0.27 0.00 -2.23 0.00 0.00 60.65 57.09 2cqa s ILE 23 Cb -0.12 -2.13 0.02 0.00 -1.58 0.00 0.00 42.46 38.66 2cqa s ILE 23 CO 0.22 -0.03 1.33 -1.81 -1.23 0.00 0.00 174.94 173.42 2cqa s ASP 24 N 1.19 6.12 0.53 3.58 1.01 -0.53 -4.98 116.67 123.59 2cqa s ASP 24 Ca -0.08 -0.23 -0.21 0.00 0.71 0.00 0.00 52.55 52.74 2cqa s ASP 24 Cb -0.19 -2.56 -0.07 0.00 1.01 0.00 0.00 42.92 41.11 2cqa s ASP 24 CO -0.06 -1.82 0.93 0.54 0.21 0.00 0.00 175.17 174.97 2cqa n ARG 25 N 9.16 1.04 -2.04 8.23 5.12 -1.26 -4.01 116.66 132.90 2cqa n ARG 25 Ca 0.06 0.39 -0.37 0.00 -1.93 0.00 0.00 57.85 56.00 2cqa n ARG 25 Cb 0.49 -2.07 -0.03 0.00 -1.16 0.00 0.00 32.46 29.69 2cqa n ARG 25 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 2cqa s PRO 26 N -2.40 2.62 0.00 5.56 0.04 -1.26 -4.82 135.00 134.74 2cqa s PRO 26 Ca 0.70 0.52 -0.15 0.00 0.04 0.00 0.00 61.00 62.11 2cqa s PRO 26 Cb -0.47 -4.45 -0.34 0.00 0.04 0.00 0.00 34.50 29.28 2cqa s PRO 26 CO 0.52 -2.79 0.90 0.00 0.04 0.00 0.00 177.00 175.67 2cqa h ALA 27 N 14.63 -0.08 -3.04 8.56 0.00 -1.97 -3.47 119.26 133.89 2cqa h ALA 27 Ca -0.23 -0.92 -0.17 0.00 0.00 0.00 0.00 54.91 53.60 2cqa h ALA 27 Cb 1.15 0.25 -0.23 0.00 0.00 0.00 0.00 17.79 18.95 2cqa h ALA 27 CO 1.22 0.75 -0.55 -0.08 0.00 0.00 0.00 179.25 180.58 2cqa s THR 28 N -2.58 0.06 0.00 0.00 -1.32 -1.26 -5.14 115.64 105.40 2cqa s THR 28 Ca -0.11 -0.46 0.00 0.00 -1.21 0.00 0.00 61.69 59.90 2cqa s THR 28 Cb 0.04 -0.31 0.00 0.00 -1.51 0.00 0.00 72.50 70.72 2cqa s THR 28 CO 0.92 -0.25 0.00 0.61 -2.21 0.00 0.00 174.62 173.68 2cqa n GLY 29 N 2.06 2.87 2.98 6.08 0.00 -1.26 -5.01 105.19 112.92 2cqa n GLY 29 Ca -0.19 -2.05 -0.31 0.00 0.00 0.00 0.00 46.02 43.47 2cqa n GLY 29 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cqa s THR 30 N -2.57 1.85 -0.04 2.61 2.01 -1.26 -4.83 115.64 113.42 2cqa s THR 30 Ca 0.00 -1.61 -0.00 0.00 0.31 0.00 0.00 61.69 60.39 2cqa s THR 30 Cb 0.00 -2.14 -0.00 0.00 0.01 0.00 0.00 72.50 70.37 2cqa s THR 30 CO 0.00 -0.23 0.03 0.61 -0.69 0.00 0.00 174.62 174.35 2cqa n GLY 31 N 4.52 0.15 3.65 4.40 0.00 -1.26 -5.10 105.19 111.54 2cqa n GLY 31 Ca -0.08 -0.20 -0.09 0.00 0.00 0.00 0.00 46.02 45.65 2cqa n GLY 31 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cqa s SER 32 N -2.45 -0.38 -0.24 1.61 1.04 -1.26 -5.15 113.70 106.87 2cqa s SER 32 Ca 0.01 -0.30 -0.26 0.00 0.48 0.00 0.00 55.95 55.88 2cqa s SER 32 Cb -0.00 0.63 0.09 0.00 0.10 0.00 0.00 66.02 66.84 2cqa s SER 32 CO 0.03 -1.10 0.85 -0.54 0.98 0.00 0.00 173.24 173.47 2cqa s LYS 33 N -3.73 0.72 0.02 4.02 1.02 -1.26 -4.82 119.74 115.71 2cqa s LYS 33 Ca 0.07 0.71 -0.00 0.00 0.02 0.00 0.00 55.97 56.77 2cqa s LYS 33 Cb -0.03 0.35 -0.02 0.00 -0.52 0.00 0.00 37.83 37.61 2cqa s LYS 33 CO -0.03 -0.11 -0.02 0.14 -0.92 0.00 0.00 175.35 174.41 2cqa s VAL 34 N 0.05 0.09 0.14 3.17 -7.23 -1.26 -2.20 120.40 113.17 2cqa s VAL 34 Ca -0.00 -0.77 -0.11 0.00 -1.81 0.00 0.00 61.98 59.29 2cqa s VAL 34 Cb -0.04 -0.23 0.00 0.00 0.56 0.00 0.00 36.38 36.67 2cqa s VAL 34 CO -0.01 -0.42 0.30 -0.83 -0.31 0.00 0.00 175.10 173.82 2cqa s GLY 35 N -1.25 0.20 -0.02 2.32 0.00 0.54 -1.45 107.32 107.66 2cqa s GLY 35 Ca -0.14 -0.62 0.03 0.00 0.00 0.00 0.00 44.72 43.99 2cqa s GLY 35 CO -0.01 -0.70 -0.10 0.54 0.00 0.00 0.00 173.10 172.84 2cqa s LYS 36 N -3.90 2.53 -0.02 2.90 1.02 -0.40 0.46 119.74 122.32 2cqa s LYS 36 Ca 0.11 -0.71 0.03 0.00 0.02 0.00 0.00 55.97 55.42 2cqa s LYS 36 Cb 0.03 -2.46 -0.00 0.00 -0.52 0.00 0.00 37.83 34.88 2cqa s LYS 36 CO -0.05 0.61 -0.10 -1.17 -0.92 0.00 0.00 175.35 173.72 2cqa s LEU 37 N -1.13 1.87 -0.14 3.17 2.96 -0.95 -0.82 118.68 123.64 2cqa s LEU 37 Ca 0.14 -0.19 0.02 0.00 -0.22 0.00 0.00 54.13 53.88 2cqa s LEU 37 Cb -0.11 -0.56 0.01 0.00 0.50 0.00 0.00 46.19 46.02 2cqa s LEU 37 CO 0.04 0.09 -0.21 -0.89 -1.32 0.00 0.00 176.35 174.06 2cqa s THR 38 N 0.05 2.18 -0.02 3.68 2.01 -0.10 -0.49 115.64 122.95 2cqa s THR 38 Ca -0.01 -0.94 0.04 0.00 0.31 0.00 0.00 61.69 61.09 2cqa s THR 38 Cb -0.07 -1.87 -0.01 0.00 0.01 0.00 0.00 72.50 70.55 2cqa s THR 38 CO 0.00 0.54 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.57 2cqa s LEU 39 N 0.73 1.99 -0.58 4.42 1.02 -1.17 0.25 118.68 125.36 2cqa s LEU 39 Ca -0.09 -0.28 -0.22 0.00 0.02 0.00 0.00 54.13 53.57 2cqa s LEU 39 Cb -0.16 -0.79 0.06 0.00 0.02 0.00 0.00 46.19 45.33 2cqa s LEU 39 CO 0.00 0.17 0.85 -0.75 0.02 0.00 0.00 176.35 176.64 2cqa s LYS 40 N -0.25 3.19 0.03 1.70 2.20 -1.19 -1.90 119.74 123.53 2cqa s LYS 40 Ca 0.04 -0.68 0.06 0.00 -0.36 0.00 0.00 55.97 55.03 2cqa s LYS 40 Cb -0.07 -4.14 -0.02 0.00 -1.51 0.00 0.00 37.83 32.10 2cqa s LYS 40 CO -0.00 -1.53 -0.17 0.95 -0.36 0.00 0.00 175.35 174.24 2cqa s THR 41 N 3.56 1.33 -1.46 3.43 -4.23 0.91 -3.48 115.64 115.70 2cqa s THR 41 Ca 0.23 -1.03 -0.02 0.00 -1.18 0.00 0.00 61.69 59.68 2cqa s THR 41 Cb -0.16 -1.17 0.02 0.00 1.34 0.00 0.00 72.50 72.52 2cqa s THR 41 CO 0.14 0.12 0.40 0.41 -0.54 0.00 0.00 174.62 175.15 2cqa n THR 42 N 1.98 -2.59 -1.94 3.99 -1.04 -1.26 0.91 114.28 114.33 2cqa n THR 42 Ca -0.17 -0.45 -0.14 0.00 -2.04 0.00 0.00 64.05 61.25 2cqa n THR 42 Cb 0.54 -2.35 -0.03 0.00 -1.82 0.00 0.00 70.33 66.67 2cqa n THR 42 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2cqa n GLU 43 N -4.42 -1.71 -3.74 -2.82 -0.58 -1.26 -4.92 120.64 101.18 2cqa n GLU 43 Ca -0.27 0.78 -0.12 0.00 -0.42 0.00 0.00 57.16 57.12 2cqa n GLU 43 Cb 0.67 -5.22 -0.12 0.00 -0.57 0.00 0.00 31.44 26.20 2cqa n GLU 43 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2cqa s MET 44 N -4.15 0.28 -0.15 3.49 0.23 0.26 -5.14 119.30 114.12 2cqa s MET 44 Ca 0.00 0.52 -0.17 0.00 -1.03 0.00 0.00 55.69 55.01 2cqa s MET 44 Cb 0.00 -0.01 -0.04 0.00 -1.53 0.00 0.00 34.83 33.25 2cqa s MET 44 CO 0.00 -0.12 0.45 -1.21 -2.03 0.00 0.00 175.02 172.11 2cqa s GLU 45 N 0.89 4.29 -0.06 3.16 8.01 -1.26 -0.06 118.70 133.66 2cqa s GLU 45 Ca -0.06 0.36 0.05 0.00 0.01 0.00 0.00 54.97 55.33 2cqa s GLU 45 Cb -0.07 -3.46 -0.01 0.00 -4.31 0.00 0.00 34.13 26.28 2cqa s GLU 45 CO -0.06 0.11 -0.22 0.99 0.01 0.00 0.00 175.26 176.08 2cqa s THR 46 N 0.82 1.83 0.24 3.63 2.01 -0.80 -4.94 115.64 118.43 2cqa s THR 46 Ca 0.23 -0.93 -0.24 0.00 0.31 0.00 0.00 61.69 61.06 2cqa s THR 46 Cb -0.15 -1.56 -0.09 0.00 0.01 0.00 0.00 72.50 70.71 2cqa s THR 46 CO 0.09 0.51 0.83 -0.63 -0.69 0.00 0.00 174.62 174.73 2cqa s ILE 47 N -0.00 4.36 0.08 1.82 1.01 -1.26 -3.01 121.20 124.20 2cqa s ILE 47 Ca -0.06 1.62 0.08 0.00 0.00 0.00 0.00 60.65 62.29 2cqa s ILE 47 Cb -0.14 -4.01 -0.03 0.00 0.01 0.00 0.00 42.46 38.29 2cqa s ILE 47 CO 0.04 0.28 -0.21 -0.31 0.00 0.00 0.00 174.94 174.74 2cqa s TYR 48 N -1.45 1.82 -0.49 3.97 2.02 0.36 -4.97 117.35 118.62 2cqa s TYR 48 Ca 0.44 -0.40 -0.23 0.00 -0.37 0.00 0.00 57.07 56.50 2cqa s TYR 48 Cb -0.19 -1.03 0.03 0.00 -0.40 0.00 0.00 41.96 40.37 2cqa s TYR 48 CO 0.24 0.17 0.84 0.16 -1.57 0.00 0.00 175.55 175.39 2cqa s ASP 49 N -1.65 6.38 -0.24 2.29 -4.77 -1.26 -2.24 116.67 115.18 2cqa s ASP 49 Ca 0.07 -0.24 -0.22 0.00 -3.30 0.00 0.00 52.55 48.86 2cqa s ASP 49 Cb -0.10 -2.40 -0.02 0.00 -1.09 0.00 0.00 42.92 39.32 2cqa s ASP 49 CO 0.03 -1.03 0.69 -0.76 0.70 0.00 0.00 175.17 174.80 2cqa s LEU 50 N 3.50 4.08 0.65 2.11 1.43 0.17 -4.97 118.68 125.66 2cqa s LEU 50 Ca 0.29 0.83 0.06 0.00 -1.03 0.00 0.00 54.13 54.28 2cqa s LEU 50 Cb -0.13 -2.96 0.12 0.00 0.03 0.00 0.00 46.19 43.25 2cqa s LEU 50 CO 0.21 -0.39 0.90 -0.83 0.23 0.00 0.00 176.35 176.47 2cqa s GLY 51 N 1.38 1.72 0.16 -3.19 0.00 -1.26 -0.34 107.32 105.79 2cqa s GLY 51 Ca 0.29 -2.05 -0.18 0.00 0.00 0.00 0.00 44.72 42.79 2cqa s GLY 51 CO 0.09 -1.51 1.68 -0.84 0.00 0.00 0.00 173.10 172.52 2cqa h THR 52 N -0.17 0.65 -0.52 0.90 2.02 -1.86 -0.71 112.91 113.22 2cqa h THR 52 Ca -0.31 -0.00 -0.02 0.00 0.77 0.00 0.00 66.41 66.85 2cqa h THR 52 Cb 1.28 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 68.31 2cqa h THR 52 CO 0.39 0.00 0.25 0.11 0.37 0.00 0.00 175.52 176.65 2cqa h LYS 53 N 0.00 0.74 -0.31 6.66 1.79 -1.94 -2.33 116.57 121.19 2cqa h LYS 53 Ca 0.17 -0.11 0.06 0.00 -2.18 0.00 0.00 60.65 58.59 2cqa h LYS 53 Cb 0.26 -0.13 -0.05 0.00 -1.58 0.00 0.00 32.23 30.72 2cqa h LYS 53 CO -0.36 0.61 -0.02 0.52 -1.08 0.00 0.00 179.45 179.11 2cqa h MET 54 N 0.69 0.06 0.04 3.15 2.86 -1.58 -2.63 114.93 117.52 2cqa h MET 54 Ca 0.18 -0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.83 2cqa h MET 54 Cb 0.11 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.74 2cqa h MET 54 CO -0.02 0.04 -0.10 0.82 1.06 0.00 0.00 176.91 178.71 2cqa h ILE 55 N 0.07 0.75 -1.02 -1.22 2.04 -0.98 -1.54 117.51 115.61 2cqa h ILE 55 Ca 0.15 0.00 0.30 0.00 1.00 0.00 0.00 64.86 66.31 2cqa h ILE 55 Cb 0.21 0.75 -0.04 0.00 -0.74 0.00 0.00 36.82 37.00 2cqa h ILE 55 CO -0.27 0.00 1.12 -0.33 0.00 0.00 0.00 178.15 178.68 2cqa h GLU 56 N -0.20 0.00 0.18 2.37 5.08 -1.03 1.25 114.58 122.23 2cqa h GLU 56 Ca 0.03 0.00 -0.35 0.00 -1.00 0.00 0.00 59.36 58.03 2cqa h GLU 56 Cb 0.22 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.48 2cqa h GLU 56 CO -0.08 0.00 -1.78 0.77 -1.00 0.00 0.00 179.01 176.92 2cqa h SER 57 N 0.00 0.60 0.09 1.42 0.02 -1.22 -3.28 113.55 111.16 2cqa h SER 57 Ca 0.48 -0.94 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 2cqa h SER 57 Cb 2.73 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 65.07 2cqa h SER 57 CO -0.01 1.80 0.00 0.18 -1.14 0.00 0.00 176.83 177.67 2cqa n LEU 58 N -3.59 0.16 -0.09 5.07 4.77 0.43 -2.46 117.00 121.29 2cqa n LEU 58 Ca -0.26 0.57 -0.16 0.00 -0.03 0.00 0.00 56.01 56.13 2cqa n LEU 58 Cb 1.07 -0.58 -0.08 0.00 -2.33 0.00 0.00 43.42 41.50 2cqa n LEU 58 CO 0.50 -0.58 -0.46 0.71 -1.33 0.00 0.00 177.39 176.22 2cqa h THR 59 N 0.00 0.60 -0.73 -5.08 1.35 -1.51 -0.50 112.91 107.02 2cqa h THR 59 Ca 0.00 -1.77 0.17 0.00 -0.55 0.00 0.00 66.41 64.25 2cqa h THR 59 Cb 0.04 1.45 -0.12 0.00 -1.73 0.00 0.00 68.15 67.80 2cqa h THR 59 CO 0.00 0.20 0.09 0.11 -0.25 0.00 0.00 175.52 175.67 2cqa h LYS 60 N -1.00 0.17 -0.61 4.72 1.57 -1.54 0.24 116.57 120.12 2cqa h LYS 60 Ca -0.23 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.54 2cqa h LYS 60 Cb 1.03 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.30 2cqa h LYS 60 CO -0.14 0.11 0.00 -0.25 -0.57 0.00 0.00 179.45 178.60 2cqa n ASP 61 N -5.25 4.31 -3.67 0.86 9.92 -1.13 -4.96 116.55 116.63 2cqa n ASP 61 Ca 0.14 -2.32 -0.21 0.00 -0.53 0.00 0.00 54.79 51.87 2cqa n ASP 61 Cb 0.47 -0.52 -0.05 0.00 -0.64 0.00 0.00 41.12 40.38 2cqa n ASP 61 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 2cqa n LYS 62 N 1.08 -0.89 -1.67 -1.24 5.02 0.86 -4.68 118.16 116.63 2cqa n LYS 62 Ca 0.24 0.02 -0.51 0.00 -2.02 0.00 0.00 58.31 56.04 2cqa n LYS 62 Cb 0.77 -2.04 -0.05 0.00 -0.02 0.00 0.00 35.03 33.69 2cqa n LYS 62 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2cqa n VAL 63 N -3.26 0.28 -4.40 -0.18 0.31 -0.26 -4.96 118.33 105.87 2cqa n VAL 63 Ca -0.18 -0.05 -0.20 0.00 -0.01 0.00 0.00 64.34 63.90 2cqa n VAL 63 Cb 0.42 -1.45 -0.10 0.00 -0.91 0.00 0.00 33.84 31.80 2cqa n VAL 63 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 2cqa s GLN 64 N 2.63 1.62 0.43 5.55 -0.21 -1.26 -4.98 119.66 123.44 2cqa s GLN 64 Ca 0.90 -1.92 -0.26 0.00 0.02 0.00 0.00 55.36 54.10 2cqa s GLN 64 Cb -0.83 -0.47 -0.08 0.00 1.00 0.00 0.00 33.01 32.63 2cqa s GLN 64 CO 0.51 -0.33 1.36 0.00 -2.12 0.00 0.00 175.29 174.71 2cqa s ALA 65 N -3.49 3.24 0.00 6.09 0.00 -1.26 -3.18 121.76 123.16 2cqa s ALA 65 Ca 0.34 1.34 0.00 0.00 0.00 0.00 0.00 51.96 53.65 2cqa s ALA 65 Cb 0.06 -3.54 0.00 0.00 0.00 0.00 0.00 23.12 19.65 2cqa s ALA 65 CO 0.15 -1.01 0.00 0.41 0.00 0.00 0.00 175.76 175.31 2cqa n GLY 66 N 0.62 2.04 3.94 0.00 0.00 -0.92 -5.03 105.19 105.83 2cqa n GLY 66 Ca 0.05 -0.12 -0.24 0.00 0.00 0.00 0.00 46.02 45.70 2cqa n GLY 66 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2cqa s ASP 67 N 0.13 6.29 -0.34 1.61 1.01 -1.19 -4.83 116.67 119.35 2cqa s ASP 67 Ca 0.00 0.49 -0.10 0.00 0.71 0.00 0.00 52.55 53.65 2cqa s ASP 67 Cb 0.00 -2.05 0.01 0.00 1.01 0.00 0.00 42.92 41.89 2cqa s ASP 67 CO 0.00 -0.32 0.16 -0.69 0.21 0.00 0.00 175.17 174.54 2cqa s VAL 68 N -2.35 4.45 0.03 -1.27 1.01 -1.26 -0.78 120.40 120.23 2cqa s VAL 68 Ca 0.40 -0.68 0.06 0.00 0.00 0.00 0.00 61.98 61.77 2cqa s VAL 68 Cb -0.10 -3.37 -0.03 0.00 0.00 0.00 0.00 36.38 32.88 2cqa s VAL 68 CO 0.37 -0.07 -0.16 0.27 0.00 0.00 0.00 175.10 175.51 2cqa s ILE 69 N 1.56 2.96 0.32 2.22 -5.25 -1.08 -1.33 121.20 120.60 2cqa s ILE 69 Ca 0.03 -1.08 0.06 0.00 -0.99 0.00 0.00 60.65 58.67 2cqa s ILE 69 Cb -0.18 -2.25 -0.01 0.00 2.95 0.00 0.00 42.46 42.97 2cqa s ILE 69 CO 0.06 0.37 0.46 0.42 -1.79 0.00 0.00 174.94 174.45 2cqa s THR 70 N -0.92 4.26 -0.23 8.37 -4.23 0.14 -3.09 115.64 119.93 2cqa s THR 70 Ca 0.15 -0.97 -0.02 0.00 -1.18 0.00 0.00 61.69 59.66 2cqa s THR 70 Cb -0.11 -3.48 0.07 0.00 1.34 0.00 0.00 72.50 70.32 2cqa s THR 70 CO 0.05 -0.19 0.05 -0.63 -0.54 0.00 0.00 174.62 173.36 2cqa s ILE 71 N -2.16 0.64 -0.49 2.99 1.01 -0.44 -2.03 121.20 120.72 2cqa s ILE 71 Ca 0.43 -0.82 -0.23 0.00 0.00 0.00 0.00 60.65 60.03 2cqa s ILE 71 Cb -0.09 -1.24 0.04 0.00 0.01 0.00 0.00 42.46 41.17 2cqa s ILE 71 CO 0.31 -0.35 0.83 -0.62 0.00 0.00 0.00 174.94 175.11 2cqa s ASP 72 N 1.78 6.37 0.24 3.58 -1.08 -0.10 -2.44 116.67 125.02 2cqa s ASP 72 Ca 0.02 -0.28 0.05 0.00 -0.52 0.00 0.00 52.55 51.82 2cqa s ASP 72 Cb -0.17 -2.39 0.24 0.00 -1.46 0.00 0.00 42.92 39.14 2cqa s ASP 72 CO -0.14 -1.03 1.55 0.11 0.52 0.00 0.00 175.17 176.18 2cqa h LYS 73 N 9.10 0.18 -0.52 4.34 1.57 -0.76 0.96 116.57 131.45 2cqa h LYS 73 Ca -0.25 -0.14 0.10 0.00 -1.87 0.00 0.00 60.65 58.49 2cqa h LYS 73 Cb 1.08 0.02 -0.09 0.00 0.08 0.00 0.00 32.23 33.33 2cqa h LYS 73 CO 1.01 0.76 0.01 0.00 -0.57 0.00 0.00 179.45 180.65 2cqa h ALA 74 N 1.21 0.50 0.00 3.86 0.00 -1.91 -3.15 119.26 119.77 2cqa h ALA 74 Ca -0.01 0.15 -0.34 0.00 0.00 0.00 0.00 54.91 54.71 2cqa h ALA 74 Cb 1.15 0.26 -0.06 0.00 0.00 0.00 0.00 17.79 19.14 2cqa h ALA 74 CO 0.10 -0.38 -2.27 0.25 0.00 0.00 0.00 179.25 176.94 2cqa n THR 75 N -5.23 1.27 -0.69 0.00 -2.24 -1.22 -5.02 114.28 101.15 2cqa n THR 75 Ca 0.06 -0.72 0.00 0.00 -2.27 0.00 0.00 64.05 61.12 2cqa n THR 75 Cb 0.28 -0.68 0.00 0.00 -2.10 0.00 0.00 70.33 67.83 2cqa n THR 75 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2cqa n GLY 76 N 1.98 1.37 3.54 3.38 0.00 0.33 -5.10 105.19 110.69 2cqa n GLY 76 Ca -0.32 -0.33 -0.25 0.00 0.00 0.00 0.00 46.02 45.13 2cqa n GLY 76 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cqa s LYS 77 N -1.98 1.95 -0.14 1.61 3.01 -0.95 -4.49 119.74 118.75 2cqa s LYS 77 Ca 0.00 -1.51 0.01 0.00 -1.01 0.00 0.00 55.97 53.46 2cqa s LYS 77 Cb 0.00 -1.99 -0.00 0.00 -1.01 0.00 0.00 37.83 34.83 2cqa s LYS 77 CO 0.00 0.37 -0.17 0.42 0.51 0.00 0.00 175.35 176.48 2cqa s ILE 78 N -2.17 2.55 0.10 2.17 1.01 -1.26 -0.92 121.20 122.67 2cqa s ILE 78 Ca 0.28 -0.82 0.05 0.00 0.00 0.00 0.00 60.65 60.17 2cqa s ILE 78 Cb -0.07 -2.06 -0.04 0.00 0.01 0.00 0.00 42.46 40.31 2cqa s ILE 78 CO 0.16 0.53 -0.02 -0.55 0.00 0.00 0.00 174.94 175.05 2cqa s SER 79 N 0.70 4.88 -0.09 3.58 0.15 -0.86 -4.85 113.70 117.21 2cqa s SER 79 Ca -0.08 -0.23 -0.02 0.00 0.70 0.00 0.00 55.95 56.32 2cqa s SER 79 Cb -0.16 -1.11 -0.03 0.00 -1.71 0.00 0.00 66.02 63.01 2cqa s SER 79 CO 0.01 0.17 0.00 -0.75 1.20 0.00 0.00 173.24 173.88 2cqa s LYS 80 N -2.32 2.99 0.49 5.44 2.20 -1.26 0.25 119.74 127.53 2cqa s LYS 80 Ca 0.25 -0.40 0.02 0.00 -0.36 0.00 0.00 55.97 55.47 2cqa s LYS 80 Cb -0.11 -2.80 -0.02 0.00 -1.51 0.00 0.00 37.83 33.39 2cqa s LYS 80 CO 0.17 0.70 0.02 -0.51 -0.36 0.00 0.00 175.35 175.38 2cqa s LEU 81 N -0.89 2.25 0.00 5.43 1.43 -0.44 -4.96 118.68 121.49 2cqa s LEU 81 Ca 0.13 -1.66 0.00 0.00 -1.03 0.00 0.00 54.13 51.58 2cqa s LEU 81 Cb -0.11 -0.63 0.00 0.00 0.03 0.00 0.00 46.19 45.47 2cqa s LEU 81 CO 0.02 -0.86 0.00 0.61 0.23 0.00 0.00 176.35 176.35 2cqa n GLY 82 N -1.21 1.31 2.80 -3.19 0.00 -1.26 -4.33 105.19 99.32 2cqa n GLY 82 Ca -0.17 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 2cqa n GLY 82 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cqa s ARG 83 N 0.00 0.71 -0.26 1.61 0.52 -1.26 -4.23 118.95 116.04 2cqa s ARG 83 Ca 0.00 0.05 -0.08 0.00 -0.52 0.00 0.00 55.73 55.17 2cqa s ARG 83 Cb 0.00 -0.98 -0.03 0.00 0.52 0.00 0.00 34.95 34.46 2cqa s ARG 83 CO 0.00 -0.26 0.11 -1.12 0.02 0.00 0.00 175.30 174.05 2cqa s SER 84 N 1.75 5.37 0.23 0.23 0.01 -1.26 -5.09 113.70 114.96 2cqa s SER 84 Ca 0.02 -0.21 -0.22 0.00 1.31 0.00 0.00 55.95 56.85 2cqa s SER 84 Cb -0.13 -1.97 -0.09 0.00 0.21 0.00 0.00 66.02 64.04 2cqa s SER 84 CO -0.05 -0.06 0.78 0.72 0.41 0.00 0.00 173.24 175.04 2cqa s PHE 85 N 1.64 3.69 0.19 2.43 -0.71 -1.26 -5.04 117.98 118.93 2cqa s PHE 85 Ca 0.06 1.50 -0.30 0.00 -1.04 0.00 0.00 56.93 57.16 2cqa s PHE 85 Cb -0.16 -2.70 -0.08 0.00 -1.21 0.00 0.00 43.02 38.88 2cqa s PHE 85 CO 0.06 0.34 1.01 0.99 -1.34 0.00 0.00 175.22 176.27 2cqa s THR 86 N -1.49 4.07 -0.06 -4.49 2.01 -1.26 -5.04 115.64 109.38 2cqa s THR 86 Ca 0.43 1.87 -0.14 0.00 0.31 0.00 0.00 61.69 64.16 2cqa s THR 86 Cb -0.18 -4.19 -0.05 0.00 0.01 0.00 0.00 72.50 68.09 2cqa s THR 86 CO 0.22 0.36 0.36 -0.13 -0.69 0.00 0.00 174.62 174.74 2cqa s ARG 87 N -0.61 3.98 -0.30 4.92 3.00 -1.26 -5.07 118.95 123.60 2cqa s ARG 87 Ca 0.46 0.28 -0.07 0.00 0.00 0.00 0.00 55.73 56.40 2cqa s ARG 87 Cb -0.27 -3.29 0.01 0.00 0.00 0.00 0.00 34.95 31.41 2cqa s ARG 87 CO 0.33 0.54 0.09 0.00 0.00 0.00 0.00 175.30 176.26 2cqa s ALA 88 N -0.54 3.07 0.81 2.13 0.00 -1.26 -5.09 121.76 120.88 2cqa s ALA 88 Ca 0.21 -1.51 -0.13 0.00 0.00 0.00 0.00 51.96 50.54 2cqa s ALA 88 Cb -0.15 -2.18 0.09 0.00 0.00 0.00 0.00 23.12 20.88 2cqa s ALA 88 CO 0.10 -1.00 1.20 -0.98 0.00 0.00 0.00 175.76 175.07 2cqa s ARG 89 N 1.48 1.61 -0.06 0.00 3.03 -1.26 -5.04 118.95 118.72 2cqa s ARG 89 Ca 0.02 1.72 -0.00 0.00 2.03 0.00 0.00 55.73 59.49 2cqa s ARG 89 Cb -0.18 -1.78 0.03 0.00 -1.03 0.00 0.00 34.95 31.99 2cqa s ARG 89 CO 0.03 -2.23 -0.01 -1.54 -1.13 0.00 0.00 175.30 170.41 2cqa s SER 90 N -2.24 1.27 0.25 -2.89 1.04 -1.26 -5.15 113.70 104.71 2cqa s SER 90 Ca 0.72 -0.09 0.05 0.00 0.48 0.00 0.00 55.95 57.11 2cqa s SER 90 Cb -0.28 -0.42 -0.03 0.00 0.10 0.00 0.00 66.02 65.39 2cqa s SER 90 CO 0.51 -0.14 0.35 -0.83 0.98 0.00 0.00 173.24 174.11 2cqa s GLY 91 N 1.54 1.24 0.11 7.32 0.00 -1.26 -5.07 107.32 111.20 2cqa s GLY 91 Ca -0.02 -1.26 -0.31 0.00 0.00 0.00 0.00 44.72 43.14 2cqa s GLY 91 CO -0.03 -1.27 1.36 2.56 0.00 0.00 0.00 173.10 175.71 2cqa s PRO 92 N -3.98 4.34 -0.06 2.90 0.04 -1.26 -5.03 135.00 131.95 2cqa s PRO 92 Ca 0.34 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.45 2cqa s PRO 92 Cb -0.09 -3.26 0.00 0.00 0.04 0.00 0.00 34.50 31.19 2cqa s PRO 92 CO 0.29 -0.41 -0.18 -1.54 0.04 0.00 0.00 177.00 175.20 2cqa s SER 93 N 1.09 2.36 -0.05 6.66 1.04 -1.26 -5.13 113.70 118.41 2cqa s SER 93 Ca 0.64 -0.40 0.02 0.00 0.48 0.00 0.00 55.95 56.68 2cqa s SER 93 Cb -0.36 -0.88 0.01 0.00 0.10 0.00 0.00 66.02 64.90 2cqa s SER 93 CO 0.30 0.13 -0.10 -0.94 0.98 0.00 0.00 173.24 173.61 2cqa s SER 94 N 0.27 1.46 0.00 7.02 1.04 -1.26 -5.35 113.70 116.88 2cqa s SER 94 Ca -0.10 -0.24 0.13 0.00 0.48 0.00 0.00 55.95 56.23 2cqa s SER 94 Cb -0.14 -0.63 0.11 0.00 0.10 0.00 0.00 66.02 65.45 2cqa s SER 94 CO 0.04 0.02 0.93 0.61 0.98 0.00 0.00 173.24 175.82