#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cqa h SER 2 N 0.00 -0.66 -1.75 1.61 4.64 -2.08 -3.29 113.55 112.03 2cqa h SER 2 Ca 0.00 0.25 -0.51 0.00 -0.47 0.00 0.00 61.79 61.06 2cqa h SER 2 Cb 0.00 0.49 -0.07 0.00 -0.31 0.00 0.00 62.40 62.51 2cqa h SER 2 CO 0.00 -0.27 1.19 -0.94 -0.87 0.00 0.00 176.83 175.94 2cqa s SER 3 N -5.21 5.89 -0.58 4.97 1.04 -1.26 -4.95 113.70 113.60 2cqa s SER 3 Ca -0.14 -0.53 -0.23 0.00 0.48 0.00 0.00 55.95 55.53 2cqa s SER 3 Cb 0.24 -2.56 0.06 0.00 0.10 0.00 0.00 66.02 63.86 2cqa s SER 3 CO 0.76 -2.02 0.89 -0.83 0.98 0.00 0.00 173.24 173.03 2cqa s GLY 4 N 5.66 1.47 0.13 7.32 0.00 -1.24 -4.99 107.32 115.67 2cqa s GLY 4 Ca 0.50 -1.58 -0.14 0.00 0.00 0.00 0.00 44.72 43.50 2cqa s GLY 4 CO 0.08 1.94 0.37 -0.56 0.00 0.00 0.00 173.10 174.94 2cqa s SER 5 N 3.15 -0.15 -0.85 1.64 0.01 -1.26 -5.10 113.70 111.14 2cqa s SER 5 Ca 0.24 -0.46 -0.23 0.00 1.31 0.00 0.00 55.95 56.81 2cqa s SER 5 Cb -0.16 0.46 0.07 0.00 0.21 0.00 0.00 66.02 66.61 2cqa s SER 5 CO 0.14 -0.87 1.23 -0.55 0.41 0.00 0.00 173.24 173.60 2cqa s SER 6 N -2.84 6.38 0.00 2.44 0.15 -1.26 -4.88 113.70 113.69 2cqa s SER 6 Ca 0.06 -1.26 0.00 0.00 0.70 0.00 0.00 55.95 55.45 2cqa s SER 6 Cb 0.02 -2.49 0.00 0.00 -1.71 0.00 0.00 66.02 61.84 2cqa s SER 6 CO -0.09 -1.47 0.00 0.61 1.20 0.00 0.00 173.24 173.49 2cqa n GLY 7 N 5.87 0.97 1.89 9.45 0.00 -1.26 -4.99 105.19 117.12 2cqa n GLY 7 Ca 0.16 -1.30 -0.02 0.00 0.00 0.00 0.00 46.02 44.86 2cqa n GLY 7 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 2cqa n LYS 8 N -1.15 -2.04 -3.69 1.61 2.85 -1.26 -4.83 118.16 109.64 2cqa n LYS 8 Ca 0.00 0.12 -0.30 0.00 -1.05 0.00 0.00 58.31 57.08 2cqa n LYS 8 Cb 0.00 -4.42 -0.15 0.00 -0.65 0.00 0.00 35.03 29.81 2cqa n LYS 8 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 2cqa s GLU 9 N -3.73 0.67 0.03 -1.58 2.02 -1.26 -5.12 118.70 109.74 2cqa s GLU 9 Ca 0.00 -1.08 0.03 0.00 0.02 0.00 0.00 54.97 53.95 2cqa s GLU 9 Cb 0.00 -1.87 -0.02 0.00 0.10 0.00 0.00 34.13 32.35 2cqa s GLU 9 CO 0.00 -1.01 -0.10 -1.21 0.02 0.00 0.00 175.26 172.95 2cqa s GLU 10 N 1.57 0.71 -0.04 1.61 0.41 -1.26 -5.10 118.70 116.60 2cqa s GLU 10 Ca 0.11 -0.63 -0.37 0.00 -0.41 0.00 0.00 54.97 53.66 2cqa s GLU 10 Cb -0.18 -0.64 -0.18 0.00 -1.78 0.00 0.00 34.13 31.35 2cqa s GLU 10 CO -0.24 0.15 1.02 0.25 -0.49 0.00 0.00 175.26 175.95 2cqa n THR 11 N 2.00 0.00 -0.76 3.63 -2.24 -1.26 -4.75 114.28 110.90 2cqa n THR 11 Ca -0.18 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.52 2cqa n THR 11 Cb 0.55 -0.04 -0.04 0.00 -2.10 0.00 0.00 70.33 68.71 2cqa n THR 11 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2cqa n GLU 12 N 1.55 1.48 -3.77 -0.78 4.71 -1.26 -4.77 120.64 117.81 2cqa n GLU 12 Ca 0.19 -0.67 -0.13 0.00 -0.01 0.00 0.00 57.16 56.54 2cqa n GLU 12 Cb 0.06 -1.43 -0.13 0.00 -1.01 0.00 0.00 31.44 28.93 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 -0.29 -0.03 0.19 -3.67 -1.09 -1.25 -1.12 121.20 113.93 2cqa s ILE 13 Ca 0.26 0.11 0.11 0.00 -2.23 0.00 0.00 60.65 58.89 2cqa s ILE 13 Cb 0.15 -0.28 -0.04 0.00 -1.58 0.00 0.00 42.46 40.70 2cqa s ILE 13 CO -0.02 0.04 -0.20 -0.63 -1.23 0.00 0.00 174.94 172.91 2cqa s ILE 14 N 0.80 2.61 -0.17 2.92 -1.09 -0.45 -4.91 121.20 120.91 2cqa s ILE 14 Ca -0.06 -1.90 -0.05 0.00 -2.23 0.00 0.00 60.65 56.40 2cqa s ILE 14 Cb -0.07 -2.26 0.08 0.00 -1.58 0.00 0.00 42.46 38.63 2cqa s ILE 14 CO -0.04 -0.11 0.34 -0.70 -1.23 0.00 0.00 174.94 173.20 2cqa s GLU 15 N -2.70 0.25 0.16 2.79 2.12 -1.26 -1.12 118.70 118.94 2cqa s GLU 15 Ca 0.22 0.83 -0.16 0.00 0.36 0.00 0.00 54.97 56.22 2cqa s GLU 15 Cb -0.08 0.03 0.03 0.00 0.26 0.00 0.00 34.13 34.37 2cqa s GLU 15 CO 0.11 -0.32 0.44 0.20 -0.54 0.00 0.00 175.26 175.15 2cqa s GLY 16 N 2.52 -0.11 -0.61 -1.50 0.00 -1.21 -4.74 107.32 101.66 2cqa s GLY 16 Ca 0.01 -0.22 -0.26 0.00 0.00 0.00 0.00 44.72 44.26 2cqa s GLY 16 CO -0.11 -0.35 1.10 1.85 0.00 0.00 0.00 173.10 175.58 2cqa s GLU 17 N -3.85 3.34 -0.55 2.90 2.12 -1.24 -3.04 118.70 118.37 2cqa s GLU 17 Ca 0.07 -0.16 -0.34 0.00 0.36 0.00 0.00 54.97 54.90 2cqa s GLU 17 Cb 0.01 -4.09 -0.17 0.00 0.26 0.00 0.00 34.13 30.14 2cqa s GLU 17 CO -0.07 -1.73 1.95 0.28 -0.54 0.00 0.00 175.26 175.16 2cqa n VAL 18 N 6.36 0.00 -0.10 3.70 0.31 0.12 -3.44 118.33 125.28 2cqa n VAL 18 Ca 0.04 0.00 -0.18 0.00 -0.01 0.00 0.00 64.34 64.19 2cqa n VAL 18 Cb 0.48 -0.42 -0.09 0.00 -0.91 0.00 0.00 33.84 32.90 2cqa n VAL 18 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 2cqa n VAL 19 N 5.75 1.50 -3.81 2.52 0.31 0.11 -1.15 118.33 123.57 2cqa n VAL 19 Ca 0.49 0.02 -0.12 0.00 -0.01 0.00 0.00 64.34 64.72 2cqa n VAL 19 Cb -0.02 -2.13 -0.10 0.00 -0.91 0.00 0.00 33.84 30.69 2cqa n VAL 19 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2cqa s GLU 20 N -2.34 0.50 -0.34 5.55 2.12 -1.13 -4.79 118.70 118.27 2cqa s GLU 20 Ca -0.26 -0.13 -0.00 0.00 0.36 0.00 0.00 54.97 54.94 2cqa s GLU 20 Cb 0.05 0.22 0.11 0.00 0.26 0.00 0.00 34.13 34.77 2cqa s GLU 20 CO 0.49 -0.12 0.14 0.42 -0.54 0.00 0.00 175.26 175.65 2cqa s ILE 21 N -0.96 0.81 0.18 -3.70 1.01 -1.26 -1.23 121.20 116.05 2cqa s ILE 21 Ca -0.10 -1.58 0.02 0.00 0.00 0.00 0.00 60.65 58.98 2cqa s ILE 21 Cb -0.05 -1.61 -0.04 0.00 0.01 0.00 0.00 42.46 40.77 2cqa s ILE 21 CO 0.02 -0.75 0.34 -1.10 0.00 0.00 0.00 174.94 173.45 2cqa s GLN 22 N 1.38 3.47 -0.16 2.79 -0.21 0.25 -5.00 119.66 122.18 2cqa s GLN 22 Ca 0.12 -0.53 0.00 0.00 0.02 0.00 0.00 55.36 54.97 2cqa s GLN 22 Cb -0.19 -2.90 0.03 0.00 1.00 0.00 0.00 33.01 30.95 2cqa s GLN 22 CO -0.19 0.46 -0.10 0.42 -2.12 0.00 0.00 175.29 173.76 2cqa s ILE 23 N -1.83 1.39 0.17 1.08 -1.09 -1.26 -1.70 121.20 117.95 2cqa s ILE 23 Ca 0.36 -0.68 -0.30 0.00 -2.23 0.00 0.00 60.65 57.80 2cqa s ILE 23 Cb -0.11 -1.43 -0.08 0.00 -1.58 0.00 0.00 42.46 39.27 2cqa s ILE 23 CO 0.29 0.28 1.23 -0.62 -1.23 0.00 0.00 174.94 174.89 2cqa s ASP 24 N 1.53 7.04 0.02 3.58 -1.08 -0.84 -4.98 116.67 121.94 2cqa s ASP 24 Ca 0.02 2.24 -0.10 0.00 -0.52 0.00 0.00 52.55 54.19 2cqa s ASP 24 Cb -0.14 -2.60 -0.05 0.00 -1.46 0.00 0.00 42.92 38.66 2cqa s ASP 24 CO -0.09 -0.42 0.35 -0.13 0.52 0.00 0.00 175.17 175.39 2cqa s ARG 25 N 0.02 3.73 0.00 4.34 1.81 -1.26 -4.57 118.95 123.01 2cqa s ARG 25 Ca 0.55 0.16 0.15 0.00 -1.72 0.00 0.00 55.73 54.87 2cqa s ARG 25 Cb -0.33 -3.10 0.79 0.00 -0.45 0.00 0.00 34.95 31.86 2cqa s ARG 25 CO 0.36 0.64 1.39 -0.35 -0.68 0.00 0.00 175.30 176.66 2cqa n PRO 26 N 1.33 0.27 -0.20 3.54 -0.04 -1.26 -3.81 135.00 134.82 2cqa n PRO 26 Ca -0.12 0.11 -0.10 0.00 -0.04 0.00 0.00 63.50 63.35 2cqa n PRO 26 Cb 0.53 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.43 2cqa n PRO 26 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2cqa h ALA 27 N 2.76 -0.49 -0.89 0.55 0.00 -1.93 0.11 119.26 119.37 2cqa h ALA 27 Ca 0.00 0.08 0.23 0.00 0.00 0.00 0.00 54.91 55.22 2cqa h ALA 27 Cb 0.11 1.05 -0.14 0.00 0.00 0.00 0.00 17.79 18.82 2cqa h ALA 27 CO 0.00 -0.91 0.30 0.00 0.00 0.00 0.00 179.25 178.64 2cqa h THR 28 N -0.26 0.37 0.00 0.00 1.03 -2.02 -3.45 112.91 108.58 2cqa h THR 28 Ca 0.14 -0.09 0.00 0.00 -0.01 0.00 0.00 66.41 66.45 2cqa h THR 28 Cb 0.56 0.07 0.00 0.00 -1.07 0.00 0.00 68.15 67.71 2cqa h THR 28 CO -0.68 0.05 0.00 0.61 -0.01 0.00 0.00 175.52 175.49 2cqa n GLY 29 N -1.36 3.27 3.06 2.99 0.00 0.39 -5.11 105.19 108.43 2cqa n GLY 29 Ca 0.22 -0.44 -0.55 0.00 0.00 0.00 0.00 46.02 45.24 2cqa n GLY 29 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2cqa n THR 30 N 0.00 0.00 0.00 2.61 -2.24 -1.26 -4.88 114.28 108.51 2cqa n THR 30 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 2cqa n THR 30 Cb 0.00 -0.39 0.00 0.00 -2.10 0.00 0.00 70.33 67.84 2cqa n THR 30 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2cqa n GLY 31 N 3.20 -0.90 3.42 3.38 0.00 -1.26 -4.50 105.19 108.53 2cqa n GLY 31 Ca 0.25 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.91 2cqa n GLY 31 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cqa n SER 32 N -1.68 -1.73 -4.73 1.61 3.41 -1.26 -4.91 113.62 104.33 2cqa n SER 32 Ca 0.00 0.57 -0.41 0.00 -0.26 0.00 0.00 58.87 58.76 2cqa n SER 32 Cb 0.00 -1.15 -0.04 0.00 -0.26 0.00 0.00 64.21 62.75 2cqa n SER 32 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 2cqa s LYS 33 N -2.57 4.65 0.02 4.33 2.47 -1.26 -4.98 119.74 122.40 2cqa s LYS 33 Ca 0.63 1.51 0.00 0.00 -1.56 0.00 0.00 55.97 56.56 2cqa s LYS 33 Cb -0.35 -3.37 -0.02 0.00 -1.46 0.00 0.00 37.83 32.64 2cqa s LYS 33 CO 0.60 0.14 -0.03 0.14 0.16 0.00 0.00 175.35 176.36 2cqa s VAL 34 N 0.11 0.17 0.17 4.02 -7.23 -1.26 -2.00 120.40 114.37 2cqa s VAL 34 Ca 0.48 -0.82 -0.04 0.00 -1.81 0.00 0.00 61.98 59.80 2cqa s VAL 34 Cb -0.24 -0.28 -0.03 0.00 0.56 0.00 0.00 36.38 36.38 2cqa s VAL 34 CO 0.31 -0.41 0.17 -0.83 -0.31 0.00 0.00 175.10 174.02 2cqa s GLY 35 N -1.28 0.93 -0.17 2.32 0.00 -0.50 -1.98 107.32 106.63 2cqa s GLY 35 Ca -0.13 -1.32 0.01 0.00 0.00 0.00 0.00 44.72 43.27 2cqa s GLY 35 CO -0.01 -1.17 -0.13 1.25 0.00 0.00 0.00 173.10 173.04 2cqa s LYS 36 N -4.05 2.27 0.04 2.90 2.20 -0.69 -0.74 119.74 121.67 2cqa s LYS 36 Ca 0.26 -0.68 0.07 0.00 -0.36 0.00 0.00 55.97 55.26 2cqa s LYS 36 Cb 0.06 -2.25 -0.03 0.00 -1.51 0.00 0.00 37.83 34.09 2cqa s LYS 36 CO 0.04 -0.30 -0.18 -1.17 -0.36 0.00 0.00 175.35 173.39 2cqa s LEU 37 N 1.44 2.62 -0.10 5.43 2.96 -1.15 -0.58 118.68 129.29 2cqa s LEU 37 Ca 0.03 -0.42 0.01 0.00 -0.22 0.00 0.00 54.13 53.53 2cqa s LEU 37 Cb -0.14 -1.53 0.02 0.00 0.50 0.00 0.00 46.19 45.04 2cqa s LEU 37 CO -0.10 0.26 -0.13 -0.89 -1.32 0.00 0.00 176.35 174.17 2cqa s THR 38 N -0.93 1.33 -0.02 3.68 2.01 -0.36 -0.98 115.64 120.36 2cqa s THR 38 Ca 0.15 -0.53 0.04 0.00 0.31 0.00 0.00 61.69 61.65 2cqa s THR 38 Cb -0.10 -1.24 -0.01 0.00 0.01 0.00 0.00 72.50 71.16 2cqa s THR 38 CO 0.05 0.41 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.48 2cqa s LEU 39 N 1.10 1.96 -0.63 4.42 1.02 -1.05 0.07 118.68 125.57 2cqa s LEU 39 Ca -0.05 -0.28 -0.22 0.00 0.02 0.00 0.00 54.13 53.60 2cqa s LEU 39 Cb -0.14 -0.80 0.08 0.00 0.02 0.00 0.00 46.19 45.34 2cqa s LEU 39 CO -0.02 0.16 0.88 -0.75 0.02 0.00 0.00 176.35 176.64 2cqa s LYS 40 N -0.18 3.11 -0.02 1.70 2.20 -1.22 -1.21 119.74 124.12 2cqa s LYS 40 Ca 0.02 -0.91 0.04 0.00 -0.36 0.00 0.00 55.97 54.75 2cqa s LYS 40 Cb -0.08 -4.22 -0.01 0.00 -1.51 0.00 0.00 37.83 32.02 2cqa s LYS 40 CO 0.00 -1.70 -0.12 0.95 -0.36 0.00 0.00 175.35 174.12 2cqa s THR 41 N 3.65 1.01 -1.06 3.43 -4.23 0.20 -3.69 115.64 114.95 2cqa s THR 41 Ca 0.20 -0.52 -0.00 0.00 -1.18 0.00 0.00 61.69 60.18 2cqa s THR 41 Cb -0.18 -0.86 0.00 0.00 1.34 0.00 0.00 72.50 72.79 2cqa s THR 41 CO 0.10 0.29 0.88 0.41 -0.54 0.00 0.00 174.62 175.77 2cqa n THR 42 N 2.98 -5.20 -1.90 3.99 -1.04 -1.26 -1.99 114.28 109.86 2cqa n THR 42 Ca -0.16 -0.43 -0.13 0.00 -2.04 0.00 0.00 64.05 61.30 2cqa n THR 42 Cb 0.55 -4.67 -0.03 0.00 -1.82 0.00 0.00 70.33 64.36 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 -3.77 -1.73 -3.68 -2.82 -0.58 -1.26 -4.90 120.64 101.90 2cqa n GLU 43 Ca -0.25 0.69 -0.14 0.00 -0.42 0.00 0.00 57.16 57.04 2cqa n GLU 43 Cb 0.65 -5.11 -0.08 0.00 -0.57 0.00 0.00 31.44 26.32 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 -4.05 0.69 -0.14 3.49 0.23 -0.84 -5.15 119.30 113.53 2cqa s MET 44 Ca 0.00 0.50 -0.13 0.00 -1.03 0.00 0.00 55.69 55.03 2cqa s MET 44 Cb 0.00 0.33 -0.05 0.00 -1.53 0.00 0.00 34.83 33.58 2cqa s MET 44 CO 0.00 -0.13 0.28 -1.21 -2.03 0.00 0.00 175.02 171.93 2cqa s GLU 45 N -0.22 4.11 -0.02 3.16 2.02 -1.26 0.60 118.70 127.08 2cqa s GLU 45 Ca -0.04 0.09 0.05 0.00 0.02 0.00 0.00 54.97 55.09 2cqa s GLU 45 Cb -0.03 -3.37 -0.01 0.00 0.10 0.00 0.00 34.13 30.82 2cqa s GLU 45 CO 0.03 0.37 -0.18 0.99 0.02 0.00 0.00 175.26 176.49 2cqa s THR 46 N 0.07 1.45 -0.00 3.63 2.01 -0.35 -4.93 115.64 117.51 2cqa s THR 46 Ca 0.17 -0.77 -0.22 0.00 0.31 0.00 0.00 61.69 61.18 2cqa s THR 46 Cb -0.13 -1.22 -0.05 0.00 0.01 0.00 0.00 72.50 71.11 2cqa s THR 46 CO 0.05 0.41 0.66 -0.63 -0.69 0.00 0.00 174.62 174.42 2cqa s ILE 47 N -0.30 4.88 -0.17 1.82 1.09 -1.26 -2.53 121.20 124.72 2cqa s ILE 47 Ca 0.04 1.38 -0.00 0.00 -1.10 0.00 0.00 60.65 60.97 2cqa s ILE 47 Cb -0.08 -4.00 0.00 0.00 -1.06 0.00 0.00 42.46 37.32 2cqa s ILE 47 CO 0.00 0.38 -0.15 -0.31 -0.10 0.00 0.00 174.94 174.75 2cqa s TYR 48 N 0.01 2.80 0.01 3.97 2.02 -0.15 -4.97 117.35 121.04 2cqa s TYR 48 Ca 0.34 -1.22 -0.30 0.00 -0.37 0.00 0.00 57.07 55.52 2cqa s TYR 48 Cb -0.19 -1.93 -0.09 0.00 -0.40 0.00 0.00 41.96 39.36 2cqa s TYR 48 CO 0.19 -0.60 2.00 0.16 -1.57 0.00 0.00 175.55 175.73 2cqa s ASP 49 N 1.08 6.34 -0.22 2.29 -4.77 -1.26 -2.94 116.67 117.19 2cqa s ASP 49 Ca -0.00 2.60 -0.21 0.00 -3.30 0.00 0.00 52.55 51.63 2cqa s ASP 49 Cb -0.14 -2.53 -0.02 0.00 -1.09 0.00 0.00 42.92 39.14 2cqa s ASP 49 CO -0.05 -1.15 0.67 -0.76 0.70 0.00 0.00 175.17 174.58 2cqa s LEU 50 N 4.87 4.11 0.40 2.11 1.43 0.08 -4.95 118.68 126.73 2cqa s LEU 50 Ca 0.90 0.84 -0.02 0.00 -1.03 0.00 0.00 54.13 54.82 2cqa s LEU 50 Cb -0.42 -2.94 -0.04 0.00 0.03 0.00 0.00 46.19 42.83 2cqa s LEU 50 CO 0.41 -0.34 0.65 -0.83 0.23 0.00 0.00 176.35 176.47 2cqa s GLY 51 N 1.30 1.43 0.53 -3.19 0.00 -1.26 -1.41 107.32 104.71 2cqa s GLY 51 Ca 0.29 -0.72 0.40 0.00 0.00 0.00 0.00 44.72 44.70 2cqa s GLY 51 CO 0.10 -0.61 1.71 -0.84 0.00 0.00 0.00 173.10 173.45 2cqa h THR 52 N 0.55 0.24 0.00 0.90 2.02 -1.80 0.11 112.91 114.94 2cqa h THR 52 Ca -0.48 -0.01 -0.02 0.00 0.77 0.00 0.00 66.41 66.67 2cqa h THR 52 Cb 1.21 0.21 -0.00 0.00 -1.74 0.00 0.00 68.15 67.83 2cqa h THR 52 CO 0.62 0.01 -0.10 0.11 0.37 0.00 0.00 175.52 176.52 2cqa h LYS 53 N 0.03 0.00 -0.64 6.66 1.79 -1.92 -3.26 116.57 119.23 2cqa h LYS 53 Ca 0.72 0.00 0.13 0.00 -2.18 0.00 0.00 60.65 59.32 2cqa h LYS 53 Cb 2.80 0.00 -0.12 0.00 -1.58 0.00 0.00 32.23 33.33 2cqa h LYS 53 CO -0.06 0.85 -0.20 0.52 -1.08 0.00 0.00 179.45 179.49 2cqa h MET 54 N -1.00 -0.04 -0.14 3.15 2.86 -1.04 -1.11 114.93 117.62 2cqa h MET 54 Ca -0.03 0.00 0.05 0.00 -2.06 0.00 0.00 59.70 57.66 2cqa h MET 54 Cb 0.88 0.01 -0.06 0.00 0.06 0.00 0.00 31.60 32.49 2cqa h MET 54 CO -0.02 -0.02 -0.26 0.82 1.06 0.00 0.00 176.91 178.49 2cqa h ILE 55 N -0.04 0.39 -1.58 -1.22 2.04 -1.44 0.12 117.51 115.79 2cqa h ILE 55 Ca 0.30 0.00 0.46 0.00 1.00 0.00 0.00 64.86 66.61 2cqa h ILE 55 Cb 0.49 0.39 -0.06 0.00 -0.74 0.00 0.00 36.82 36.90 2cqa h ILE 55 CO -0.67 0.00 1.25 -0.33 0.00 0.00 0.00 178.15 178.40 2cqa h GLU 56 N -0.32 0.00 0.00 2.37 4.39 -1.24 0.38 114.58 120.16 2cqa h GLU 56 Ca 0.10 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.79 2cqa h GLU 56 Cb 0.47 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.12 2cqa h GLU 56 CO -0.32 0.00 -0.11 1.03 -1.16 0.00 0.00 179.01 178.45 2cqa h SER 57 N 0.00 0.00 0.04 1.42 0.87 -0.88 -2.90 113.55 112.10 2cqa h SER 57 Ca 0.75 -0.73 0.00 0.00 -1.23 0.00 0.00 61.79 60.58 2cqa h SER 57 Cb 3.24 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 65.20 2cqa h SER 57 CO -0.01 0.93 0.00 0.18 -0.53 0.00 0.00 176.83 177.40 2cqa n LEU 58 N -4.63 0.14 -0.09 2.23 4.77 0.11 -2.06 117.00 117.47 2cqa n LEU 58 Ca -0.10 0.56 -0.23 0.00 -0.03 0.00 0.00 56.01 56.22 2cqa n LEU 58 Cb 0.39 -0.58 -0.12 0.00 -2.33 0.00 0.00 43.42 40.78 2cqa n LEU 58 CO 0.25 -0.59 -0.72 0.35 -1.33 0.00 0.00 177.39 175.35 2cqa n THR 59 N -1.68 1.58 -0.36 -5.08 -2.24 -0.10 -1.52 114.28 104.87 2cqa n THR 59 Ca -0.00 -0.20 0.06 0.00 -2.27 0.00 0.00 64.05 61.64 2cqa n THR 59 Cb 0.02 -1.95 0.23 0.00 -2.10 0.00 0.00 70.33 66.53 2cqa n THR 59 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 2cqa h LYS 60 N -0.78 1.00 -0.63 -0.78 3.64 -1.19 -0.16 116.57 117.67 2cqa h LYS 60 Ca -0.42 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 58.90 2cqa h LYS 60 Cb 1.50 -0.23 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 2cqa h LYS 60 CO -0.18 0.66 0.00 -0.25 -2.27 0.00 0.00 179.45 177.41 2cqa n ASP 61 N -4.60 3.75 -4.24 4.20 9.92 -1.06 -4.95 116.55 119.57 2cqa n ASP 61 Ca 0.18 -1.99 -0.39 0.00 -0.53 0.00 0.00 54.79 52.06 2cqa n ASP 61 Cb 0.32 -0.42 -0.07 0.00 -0.64 0.00 0.00 41.12 40.31 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 1.48 -0.75 -1.44 -1.24 4.76 -0.07 -4.67 118.16 116.23 2cqa n LYS 62 Ca 0.22 0.13 -0.56 0.00 -2.87 0.00 0.00 58.31 55.22 2cqa n LYS 62 Cb 0.59 -4.25 -0.08 0.00 -1.84 0.00 0.00 35.03 29.45 2cqa n LYS 62 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 2cqa n VAL 63 N -3.70 0.00 -4.48 -0.18 0.31 -0.58 -4.95 118.33 104.76 2cqa n VAL 63 Ca 0.11 0.00 -0.24 0.00 -0.01 0.00 0.00 64.34 64.20 2cqa n VAL 63 Cb 0.41 -0.12 -0.10 0.00 -0.91 0.00 0.00 33.84 33.12 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 0.71 1.68 0.80 5.55 -0.21 -1.26 -4.99 119.66 121.94 2cqa s GLN 64 Ca 0.87 -1.80 -0.14 0.00 0.02 0.00 0.00 55.36 54.31 2cqa s GLN 64 Cb -1.22 -1.67 0.05 0.00 1.00 0.00 0.00 33.01 31.17 2cqa s GLN 64 CO 0.58 0.25 1.00 0.00 -2.12 0.00 0.00 175.29 175.00 2cqa n ALA 65 N -0.65 -0.54 0.00 6.09 0.00 -1.26 -3.00 120.51 121.15 2cqa n ALA 65 Ca -0.05 -0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.05 2cqa n ALA 65 Cb 0.61 -2.13 0.00 0.00 0.00 0.00 0.00 19.45 17.93 2cqa n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2cqa n GLY 66 N 0.86 2.92 3.91 0.00 0.00 -0.30 -5.00 105.19 107.58 2cqa n GLY 66 Ca 0.12 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.87 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 0.39 5.39 -0.28 1.61 1.11 -1.16 -4.41 116.67 119.32 2cqa s ASP 67 Ca 0.00 0.80 -0.02 0.00 0.18 0.00 0.00 52.55 53.51 2cqa s ASP 67 Cb 0.00 -1.66 0.04 0.00 1.07 0.00 0.00 42.92 42.37 2cqa s ASP 67 CO 0.00 -1.26 -0.03 -0.69 1.18 0.00 0.00 175.17 174.37 2cqa s VAL 68 N -3.16 2.95 0.10 -1.27 1.01 -1.24 0.10 120.40 118.89 2cqa s VAL 68 Ca 0.56 -1.20 0.08 0.00 0.00 0.00 0.00 61.98 61.42 2cqa s VAL 68 Cb -0.11 -2.60 -0.04 0.00 0.00 0.00 0.00 36.38 33.63 2cqa s VAL 68 CO 0.47 0.04 -0.16 0.27 0.00 0.00 0.00 175.10 175.72 2cqa s ILE 69 N 1.29 3.00 0.36 2.22 -5.25 -1.17 -0.77 121.20 120.88 2cqa s ILE 69 Ca -0.03 -1.38 0.07 0.00 -0.99 0.00 0.00 60.65 58.33 2cqa s ILE 69 Cb -0.18 -2.37 -0.01 0.00 2.95 0.00 0.00 42.46 42.85 2cqa s ILE 69 CO -0.03 0.14 0.42 0.42 -1.79 0.00 0.00 174.94 174.11 2cqa s THR 70 N -1.13 3.53 -0.22 8.37 -4.23 0.99 -3.34 115.64 119.60 2cqa s THR 70 Ca 0.18 -1.16 -0.02 0.00 -1.18 0.00 0.00 61.69 59.52 2cqa s THR 70 Cb -0.11 -3.21 0.07 0.00 1.34 0.00 0.00 72.50 70.59 2cqa s THR 70 CO 0.10 -0.11 0.02 -0.63 -0.54 0.00 0.00 174.62 173.46 2cqa s ILE 71 N -2.29 0.78 -0.53 2.99 1.01 -0.28 -2.79 121.20 120.10 2cqa s ILE 71 Ca 0.46 -0.81 -0.21 0.00 0.00 0.00 0.00 60.65 60.09 2cqa s ILE 71 Cb -0.08 -1.28 0.06 0.00 0.01 0.00 0.00 42.46 41.17 2cqa s ILE 71 CO 0.30 -0.25 0.74 -0.62 0.00 0.00 0.00 174.94 175.10 2cqa s ASP 72 N 1.73 6.25 0.19 3.58 -1.08 0.81 -1.34 116.67 126.81 2cqa s ASP 72 Ca -0.01 -0.77 -0.07 0.00 -0.52 0.00 0.00 52.55 51.19 2cqa s ASP 72 Cb -0.17 -2.34 0.10 0.00 -1.46 0.00 0.00 42.92 39.05 2cqa s ASP 72 CO -0.10 -1.02 1.59 0.11 0.52 0.00 0.00 175.17 176.26 2cqa h LYS 73 N 9.12 0.86 -0.99 4.34 1.57 -1.41 1.75 116.57 131.82 2cqa h LYS 73 Ca -0.27 -0.37 0.12 0.00 -1.87 0.00 0.00 60.65 58.26 2cqa h LYS 73 Cb 1.09 -0.03 -0.14 0.00 0.08 0.00 0.00 32.23 33.23 2cqa h LYS 73 CO 1.02 1.01 -0.49 0.00 -0.57 0.00 0.00 179.45 180.41 2cqa h ALA 74 N 0.98 -0.22 0.00 3.86 0.00 -1.91 -2.62 119.26 119.35 2cqa h ALA 74 Ca 0.10 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2cqa h ALA 74 Cb 0.79 1.20 0.00 0.00 0.00 0.00 0.00 17.79 19.78 2cqa h ALA 74 CO 0.07 -0.81 -1.03 -2.37 0.00 0.00 0.00 179.25 175.11 2cqa n THR 75 N -5.36 0.00 -2.05 0.00 5.66 -1.22 -5.00 114.28 106.30 2cqa n THR 75 Ca 0.06 -0.24 -0.00 0.00 -3.05 0.00 0.00 64.05 60.81 2cqa n THR 75 Cb 0.33 0.66 -0.00 0.00 -1.55 0.00 0.00 70.33 69.77 2cqa n THR 75 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2cqa n GLY 76 N 1.49 0.40 3.90 1.09 0.00 0.59 -5.06 105.19 107.61 2cqa n GLY 76 Ca 0.00 -0.86 -0.25 0.00 0.00 0.00 0.00 46.02 44.91 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 -4.11 3.25 -0.14 1.61 -0.14 -0.56 -4.45 119.74 115.20 2cqa s LYS 77 Ca 0.00 -0.72 0.02 0.00 -1.36 0.00 0.00 55.97 53.91 2cqa s LYS 77 Cb -0.00 -2.84 0.02 0.00 -1.68 0.00 0.00 37.83 33.32 2cqa s LYS 77 CO 0.00 0.50 -0.19 0.42 -0.76 0.00 0.00 175.35 175.32 2cqa s ILE 78 N -1.78 1.86 0.15 2.17 1.01 -1.26 -0.13 121.20 123.22 2cqa s ILE 78 Ca 0.33 -0.84 0.07 0.00 0.00 0.00 0.00 60.65 60.21 2cqa s ILE 78 Cb -0.10 -1.68 -0.04 0.00 0.01 0.00 0.00 42.46 40.65 2cqa s ILE 78 CO 0.27 0.51 -0.01 -0.44 0.00 0.00 0.00 174.94 175.26 2cqa s SER 79 N 1.06 4.77 -0.09 3.58 0.01 -1.12 -4.86 113.70 117.05 2cqa s SER 79 Ca -0.02 -0.35 -0.02 0.00 1.31 0.00 0.00 55.95 56.86 2cqa s SER 79 Cb -0.14 -1.02 -0.03 0.00 0.21 0.00 0.00 66.02 65.03 2cqa s SER 79 CO -0.06 0.12 -0.01 -0.75 0.41 0.00 0.00 173.24 172.95 2cqa s LYS 80 N -2.73 3.06 -0.04 12.44 2.20 -1.26 -0.01 119.74 133.40 2cqa s LYS 80 Ca 0.26 -0.43 -0.03 0.00 -0.36 0.00 0.00 55.97 55.42 2cqa s LYS 80 Cb -0.10 -2.80 -0.02 0.00 -1.51 0.00 0.00 37.83 33.40 2cqa s LYS 80 CO 0.18 0.64 -0.06 1.28 -0.36 0.00 0.00 175.35 177.03 2cqa n LEU 81 N 2.33 0.47 0.00 5.43 4.77 0.05 -4.97 117.00 125.08 2cqa n LEU 81 Ca -0.18 0.08 0.00 0.00 -0.03 0.00 0.00 56.01 55.87 2cqa n LEU 81 Cb 0.53 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 2cqa n LEU 81 CO 0.29 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.96 2cqa n GLY 82 N 2.75 2.99 2.40 -0.72 0.00 -1.01 -4.93 105.19 106.67 2cqa n GLY 82 Ca -0.09 -2.03 -0.29 0.00 0.00 0.00 0.00 46.02 43.61 2cqa n GLY 82 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2cqa n ARG 83 N -1.06 0.00 -2.67 1.61 0.63 -1.26 -3.71 116.66 110.19 2cqa n ARG 83 Ca 0.00 0.00 -0.42 0.00 -0.92 0.00 0.00 57.85 56.51 2cqa n ARG 83 Cb 0.00 -0.74 -0.03 0.00 0.45 0.00 0.00 32.46 32.14 2cqa n ARG 83 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 2cqa s SER 84 N -0.74 6.34 -0.17 6.15 0.15 -1.26 -4.88 113.70 119.29 2cqa s SER 84 Ca 0.42 -1.13 -0.17 0.00 0.70 0.00 0.00 55.95 55.77 2cqa s SER 84 Cb -0.39 -2.51 -0.04 0.00 -1.71 0.00 0.00 66.02 61.37 2cqa s SER 84 CO 0.48 -1.53 0.45 0.12 1.20 0.00 0.00 173.24 173.95 2cqa s PHE 85 N 4.68 3.42 -0.12 3.44 2.19 -1.26 -5.06 117.98 125.28 2cqa s PHE 85 Ca 0.36 0.74 -0.27 0.00 0.33 0.00 0.00 56.93 58.09 2cqa s PHE 85 Cb -0.07 -2.56 0.06 0.00 -1.31 0.00 0.00 43.02 39.15 2cqa s PHE 85 CO 0.02 0.04 0.64 -0.08 1.83 0.00 0.00 175.22 177.68 2cqa s THR 86 N 1.12 0.00 0.46 0.12 -1.32 -1.26 -5.16 115.64 109.60 2cqa s THR 86 Ca 0.22 -0.04 -0.22 0.00 -1.21 0.00 0.00 61.69 60.44 2cqa s THR 86 Cb -0.15 -0.94 -0.08 0.00 -1.51 0.00 0.00 72.50 69.82 2cqa s THR 86 CO 0.09 -0.02 1.09 -0.13 -2.21 0.00 0.00 174.62 173.43 2cqa s ARG 87 N -0.65 3.86 0.06 7.08 1.81 -1.26 -4.98 118.95 124.87 2cqa s ARG 87 Ca -0.07 1.56 -0.31 0.00 -1.72 0.00 0.00 55.73 55.18 2cqa s ARG 87 Cb -0.02 -2.32 -0.16 0.00 -0.45 0.00 0.00 34.95 31.99 2cqa s ARG 87 CO 0.06 -0.41 1.47 0.00 -0.68 0.00 0.00 175.30 175.74 2cqa h ALA 88 N 1.98 -1.21 -2.18 2.13 0.00 -2.01 -3.39 119.26 114.57 2cqa h ALA 88 Ca -0.49 -0.21 -0.61 0.00 0.00 0.00 0.00 54.91 53.61 2cqa h ALA 88 Cb 1.23 0.55 -0.10 0.00 0.00 0.00 0.00 17.79 19.46 2cqa h ALA 88 CO 0.60 -1.17 0.42 -0.98 0.00 0.00 0.00 179.25 178.12 2cqa s ARG 89 N -5.44 3.85 0.25 0.00 1.70 -1.26 -4.94 118.95 113.10 2cqa s ARG 89 Ca -0.16 0.47 -0.13 0.00 -0.47 0.00 0.00 55.73 55.43 2cqa s ARG 89 Cb 0.03 -3.77 0.33 0.00 -0.57 0.00 0.00 34.95 30.96 2cqa s ARG 89 CO 0.50 -0.79 1.56 0.77 -1.08 0.00 0.00 175.30 176.26 2cqa h SER 90 N 8.33 -1.15 -3.74 -2.89 0.02 -2.01 -3.39 113.55 108.72 2cqa h SER 90 Ca -0.24 0.29 -0.68 0.00 -0.84 0.00 0.00 61.79 60.32 2cqa h SER 90 Cb 1.09 0.66 -0.19 0.00 0.14 0.00 0.00 62.40 64.11 2cqa h SER 90 CO 0.91 -0.30 -0.75 -0.83 -1.14 0.00 0.00 176.83 174.71 2cqa s GLY 91 N -3.82 1.69 0.41 -3.77 0.00 -1.26 -5.03 107.32 95.54 2cqa s GLY 91 Ca -0.14 -1.14 -0.25 0.00 0.00 0.00 0.00 44.72 43.18 2cqa s GLY 91 CO 0.74 -1.05 1.18 2.56 0.00 0.00 0.00 173.10 176.54 2cqa s PRO 92 N -1.63 3.97 -1.23 2.90 0.04 -1.26 -3.50 135.00 134.29 2cqa s PRO 92 Ca 0.17 1.86 -0.05 0.00 0.04 0.00 0.00 61.00 63.03 2cqa s PRO 92 Cb -0.11 -2.62 0.01 0.00 0.04 0.00 0.00 34.50 31.81 2cqa s PRO 92 CO 0.08 -0.39 1.06 0.45 0.04 0.00 0.00 177.00 178.24 2cqa n SER 93 N -0.05 -4.28 -4.59 6.66 2.88 -1.26 -4.98 113.62 108.00 2cqa n SER 93 Ca 0.05 -0.55 -0.38 0.00 -1.33 0.00 0.00 58.87 56.65 2cqa n SER 93 Cb 0.46 -4.90 -0.11 0.00 -0.75 0.00 0.00 64.21 58.92 2cqa n SER 93 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cqa s SER 94 N -3.77 6.07 0.00 -3.46 0.01 -1.23 -5.24 113.70 106.08 2cqa s SER 94 Ca 0.30 0.02 0.00 0.00 1.31 0.00 0.00 55.95 57.58 2cqa s SER 94 Cb -0.13 -2.14 0.00 0.00 0.21 0.00 0.00 66.02 63.96 2cqa s SER 94 CO 0.70 -0.09 0.00 0.61 0.41 0.00 0.00 173.24 174.87