#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cqb h ALA 0 N 0.00 1.32 0.00 5.20 0.00 -2.09 -3.14 119.26 120.55 3cqb h ALA 0 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3cqb h ALA 0 Cb 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 17.41 3cqb h ALA 0 CO 0.00 0.61 0.00 -1.13 0.00 0.00 0.00 179.25 178.73 3cqb n SER 1 N -4.41 0.45 -4.72 0.00 3.41 -1.26 -4.86 113.62 102.24 3cqb n SER 1 Ca 0.12 0.56 -0.42 0.00 -0.26 0.00 0.00 58.87 58.87 3cqb n SER 1 Cb 0.05 -0.67 -0.03 0.00 -0.26 0.00 0.00 64.21 63.29 3cqb n SER 1 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3cqb s LYS 2 N -3.09 4.15 0.00 4.33 2.20 -1.19 -4.79 119.74 121.35 3cqb s LYS 2 Ca 0.10 2.55 0.00 0.00 -0.36 0.00 0.00 55.97 58.26 3cqb s LYS 2 Cb 0.14 -3.09 0.00 0.00 -1.51 0.00 0.00 37.83 33.37 3cqb s LYS 2 CO 0.51 -0.71 0.00 0.41 -0.36 0.00 0.00 175.35 175.21 3cqb n GLY 3 N 3.74 0.49 3.81 5.54 0.00 -1.26 -5.11 105.19 112.40 3cqb n GLY 3 Ca 0.15 -0.38 -0.37 0.00 0.00 0.00 0.00 46.02 45.42 3cqb n GLY 3 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3cqb s ALA 5 N -2.54 3.70 0.23 4.61 0.00 -1.26 -5.20 121.76 121.31 3cqb s ALA 5 Ca 0.00 -0.38 0.12 0.00 0.00 0.00 0.00 51.96 51.69 3cqb s ALA 5 Cb 0.00 -2.30 -0.05 0.00 0.00 0.00 0.00 23.12 20.78 3cqb s ALA 5 CO 0.00 0.39 -0.22 -0.51 0.00 0.00 0.00 175.76 175.42 3cqb s LEU 6 N -0.59 2.52 0.37 0.00 1.43 -0.62 -5.02 118.68 116.78 3cqb s LEU 6 Ca 0.20 -0.93 -0.28 0.00 -1.03 0.00 0.00 54.13 52.09 3cqb s LEU 6 Cb -0.14 -1.16 -0.11 0.00 0.03 0.00 0.00 46.19 44.81 3cqb s LEU 6 CO 0.08 0.08 1.49 -1.14 0.23 0.00 0.00 176.35 177.09 3cqb n ARG 7 N -0.15 2.65 -1.69 1.70 3.00 -1.26 -4.29 116.66 116.63 3cqb n ARG 7 Ca -0.09 0.93 -0.40 0.00 -0.00 0.00 0.00 57.85 58.29 3cqb n ARG 7 Cb 0.58 -2.66 0.03 0.00 0.00 0.00 0.00 32.46 30.41 3cqb n ARG 7 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 3cqb n SER 8 N 0.58 2.08 -4.54 6.15 7.64 -1.26 -4.98 113.62 119.29 3cqb n SER 8 Ca 0.02 1.00 -0.41 0.00 1.01 0.00 0.00 58.87 60.49 3cqb n SER 8 Cb 0.39 -1.48 -0.09 0.00 -1.01 0.00 0.00 64.21 62.01 3cqb n SER 8 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 3cqb s VAL 9 N -1.30 5.14 0.19 0.44 1.01 -1.26 -5.04 120.40 119.57 3cqb s VAL 9 Ca 0.67 0.05 -0.32 0.00 0.00 0.00 0.00 61.98 62.39 3cqb s VAL 9 Cb -0.47 -3.87 -0.11 0.00 0.00 0.00 0.00 36.38 31.93 3cqb s VAL 9 CO 0.53 -0.15 1.66 -0.83 0.00 0.00 0.00 175.10 176.32 3cqb s GLY 10 N 1.74 1.35 0.00 4.51 0.00 -1.26 -4.70 107.32 108.97 3cqb s GLY 10 Ca 0.13 1.50 0.00 0.00 0.00 0.00 0.00 44.72 46.35 3cqb s GLY 10 CO 0.12 2.78 0.00 0.61 0.00 0.00 0.00 173.10 176.61 3cqb n GLY 11 N 3.89 0.61 3.21 0.20 0.00 0.10 -4.83 105.19 108.37 3cqb n GLY 11 Ca 0.15 -0.57 -0.28 0.00 0.00 0.00 0.00 46.02 45.32 3cqb n GLY 11 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3cqb s VAL 13 N -2.38 1.69 -0.35 1.61 1.01 -1.26 -4.99 120.40 115.73 3cqb s VAL 13 Ca 0.00 -0.88 -0.22 0.00 0.00 0.00 0.00 61.98 60.88 3cqb s VAL 13 Cb 0.00 -1.42 0.00 0.00 0.00 0.00 0.00 36.38 34.96 3cqb s VAL 13 CO 0.00 0.48 0.72 -0.63 0.00 0.00 0.00 175.10 175.66 3cqb s ILE 14 N -0.23 4.82 0.00 2.22 1.01 -0.02 -4.91 121.20 124.09 3cqb s ILE 14 Ca 0.01 0.82 0.00 0.00 0.00 0.00 0.00 60.65 61.48 3cqb s ILE 14 Cb -0.11 -4.13 0.00 0.00 0.01 0.00 0.00 42.46 38.23 3cqb s ILE 14 CO 0.01 -0.34 0.00 -0.62 0.00 0.00 0.00 174.94 174.00 3cqb n GLU 15 N 6.21 0.00 -3.65 2.79 -0.58 -1.26 -4.69 120.64 119.46 3cqb n GLU 15 Ca 0.01 0.00 -0.38 0.00 -0.42 0.00 0.00 57.16 56.37 3cqb n GLU 15 Cb 0.48 -0.28 -0.12 0.00 -0.57 0.00 0.00 31.44 30.96 3cqb n GLU 15 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 3cqb s SER 16 N -4.38 5.64 0.19 1.62 0.15 -1.26 -5.05 113.70 110.61 3cqb s SER 16 Ca 0.00 -0.27 -0.33 0.00 0.70 0.00 0.00 55.95 56.05 3cqb s SER 16 Cb 0.00 -2.03 -0.14 0.00 -1.71 0.00 0.00 66.02 62.14 3cqb s SER 16 CO 0.00 -0.11 1.41 -2.65 1.20 0.00 0.00 173.24 173.08 3cqb n PRO 17 N 5.01 1.84 0.12 5.44 -0.02 -1.26 -4.88 135.00 141.24 3cqb n PRO 17 Ca -0.14 0.66 0.12 0.00 -2.02 0.00 0.00 63.50 62.11 3cqb n PRO 17 Cb 0.51 -2.32 0.11 0.00 -0.02 0.00 0.00 33.50 31.78 3cqb n PRO 17 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3cqb h ARG 18 N 4.55 0.00 -3.03 -0.52 3.08 -1.94 -3.48 114.38 113.04 3cqb h ARG 18 Ca -0.45 0.00 0.01 0.00 0.07 0.00 0.00 59.98 59.61 3cqb h ARG 18 Cb 1.29 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.32 3cqb h ARG 18 CO 0.78 0.00 0.24 0.54 -1.07 0.00 0.00 179.97 180.47 3cqb s ASN 19 N -5.14 -0.07 0.28 7.04 4.22 -1.26 -1.59 114.94 118.42 3cqb s ASN 19 Ca 0.04 -0.97 0.06 0.00 -2.14 0.00 0.00 52.86 49.84 3cqb s ASN 19 Cb 0.10 0.80 0.39 0.00 1.28 0.00 0.00 41.25 43.83 3cqb s ASN 19 CO 0.73 -1.56 1.66 -0.33 -2.04 0.00 0.00 177.10 175.56 3cqb h GLU 20 N 2.01 0.26 -0.67 3.55 5.08 -1.94 -2.29 114.58 120.58 3cqb h GLU 20 Ca -0.28 -0.13 -0.04 0.00 -1.00 0.00 0.00 59.36 57.91 3cqb h GLU 20 Cb 1.25 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.47 3cqb h GLU 20 CO 0.35 0.67 0.27 1.15 -1.00 0.00 0.00 179.01 180.44 3cqb h THR 21 N 0.21 1.24 -0.79 1.13 2.02 -1.99 -0.96 112.91 113.78 3cqb h THR 21 Ca 0.01 -0.75 0.02 0.00 0.77 0.00 0.00 66.41 66.47 3cqb h THR 21 Cb 0.89 0.49 -0.04 0.00 -1.74 0.00 0.00 68.15 67.74 3cqb h THR 21 CO 0.07 0.30 0.51 -0.33 0.37 0.00 0.00 175.52 176.44 3cqb h GLU 22 N 0.94 0.97 -0.22 6.66 5.08 -1.84 0.99 114.58 127.16 3cqb h GLU 22 Ca 0.22 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.52 3cqb h GLU 22 Cb 0.21 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 3cqb h GLU 22 CO -0.02 0.64 0.12 1.25 -1.00 0.00 0.00 179.01 180.00 3cqb h HIS 23 N 1.00 0.31 -0.79 4.33 2.76 -1.13 -1.41 115.15 120.22 3cqb h HIS 23 Ca 0.31 -0.01 0.03 0.00 -2.20 0.00 0.00 60.37 58.50 3cqb h HIS 23 Cb -0.03 -0.10 -0.05 0.00 1.55 0.00 0.00 27.41 28.78 3cqb h HIS 23 CO -0.03 0.28 0.51 2.35 -1.30 0.00 0.00 177.93 179.74 3cqb h TRP 24 N 0.25 0.95 -0.16 5.26 7.01 -0.86 -1.53 115.95 126.86 3cqb h TRP 24 Ca 0.08 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.09 3cqb h TRP 24 Cb 0.08 -0.31 -0.01 0.00 -2.10 0.00 0.00 29.16 26.82 3cqb h TRP 24 CO -0.03 0.55 0.06 1.25 -2.79 0.00 0.00 178.44 177.47 3cqb h LEU 25 N 0.99 0.22 -0.71 0.65 5.85 -0.49 0.22 115.31 122.05 3cqb h LEU 25 Ca 0.32 -0.17 0.02 0.00 0.84 0.00 0.00 57.88 58.89 3cqb h LEU 25 Cb 0.01 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 40.94 3cqb h LEU 25 CO -0.11 0.33 0.45 -0.07 -0.34 0.00 0.00 178.44 178.70 3cqb h LEU 26 N 0.10 0.75 -0.66 2.25 3.38 -1.16 -0.31 115.31 119.65 3cqb h LEU 26 Ca 0.05 -0.01 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 3cqb h LEU 26 Cb 0.18 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 3cqb h LEU 26 CO -0.00 0.52 0.12 -0.33 0.09 0.00 0.00 178.44 178.84 3cqb h GLU 27 N 0.89 1.09 0.19 1.13 4.39 -1.07 0.59 114.58 121.79 3cqb h GLU 27 Ca 0.28 -0.28 -0.01 0.00 0.34 0.00 0.00 59.36 59.68 3cqb h GLU 27 Cb -0.01 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 28.51 3cqb h GLU 27 CO -0.10 0.99 -0.09 1.15 -1.16 0.00 0.00 179.01 179.80 3cqb h THR 28 N 1.01 0.91 -0.88 1.13 2.02 -0.79 -1.50 112.91 114.80 3cqb h THR 28 Ca 0.20 -0.81 -0.01 0.00 0.77 0.00 0.00 66.41 66.56 3cqb h THR 28 Cb 0.42 1.36 -0.04 0.00 -1.74 0.00 0.00 68.15 68.15 3cqb h THR 28 CO 0.01 0.17 0.50 0.58 0.37 0.00 0.00 175.52 177.15 3cqb h VAL 29 N -0.68 1.25 -0.36 3.16 2.07 -1.03 -1.46 116.25 119.21 3cqb h VAL 29 Ca -0.03 -0.61 0.03 0.00 0.82 0.00 0.00 66.70 66.92 3cqb h VAL 29 Cb 0.48 0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 30.27 3cqb h VAL 29 CO 0.04 0.28 0.17 1.23 0.02 0.00 0.00 177.57 179.31 3cqb h GLY 30 N 1.23 0.48 1.00 2.17 0.00 -0.89 0.11 103.07 107.17 3cqb h GLY 30 Ca 0.31 -0.11 -0.03 0.00 0.00 0.00 0.00 47.33 47.50 3cqb h GLY 30 CO -0.05 0.08 0.30 -0.09 0.00 0.00 0.00 176.54 176.78 3cqb h ARG 31 N 0.35 0.95 -0.51 4.80 2.43 -0.98 -0.48 114.38 120.94 3cqb h ARG 31 Ca 0.15 -0.15 -0.11 0.00 -0.81 0.00 0.00 59.98 59.07 3cqb h ARG 31 Cb 0.08 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.45 3cqb h ARG 31 CO -0.12 0.77 -0.10 1.96 -1.51 0.00 0.00 179.97 180.97 3cqb h GLN 32 N 0.91 0.96 -0.14 0.20 4.20 -0.96 -0.93 115.11 119.35 3cqb h GLN 32 Ca 0.22 -0.36 -0.01 0.00 0.06 0.00 0.00 58.65 58.57 3cqb h GLN 32 Cb 0.14 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 3cqb h GLN 32 CO -0.03 1.03 0.06 0.00 -0.67 0.00 0.00 178.83 179.22 3cqb h ALA 33 N 0.91 0.18 -0.52 3.87 0.00 -0.67 0.92 119.26 123.95 3cqb h ALA 33 Ca 0.13 -0.10 0.07 0.00 0.00 0.00 0.00 54.91 55.01 3cqb h ALA 33 Cb 0.65 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.33 3cqb h ALA 33 CO 0.05 -0.23 0.21 0.37 0.00 0.00 0.00 179.25 179.65 3cqb h GLN 34 N 0.07 0.39 -0.34 0.00 -0.00 -0.98 -0.28 115.11 113.98 3cqb h GLN 34 Ca 0.05 -0.02 -0.10 0.00 -0.00 0.00 0.00 58.65 58.58 3cqb h GLN 34 Cb 0.17 -0.09 -0.02 0.00 0.00 0.00 0.00 27.48 27.55 3cqb h GLN 34 CO -0.00 0.26 -0.19 1.96 0.00 0.00 0.00 178.83 180.85 3cqb h GLN 35 N 0.41 0.63 0.00 1.69 4.20 -0.81 -2.30 115.11 118.92 3cqb h GLN 35 Ca 0.25 -0.23 0.00 0.00 0.06 0.00 0.00 58.65 58.73 3cqb h GLN 35 Cb 0.24 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 27.98 3cqb h GLN 35 CO -0.23 0.79 0.00 0.00 -0.67 0.00 0.00 178.83 178.71 3cqb n ALA 36 N -2.49 2.38 -1.95 3.87 0.00 0.29 -4.92 120.51 117.68 3cqb n ALA 36 Ca 0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 53.44 53.29 3cqb n ALA 36 Cb 0.39 -1.47 -0.00 0.00 0.00 0.00 0.00 19.45 18.37 3cqb n ALA 36 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3cqb n GLY 37 N 1.29 0.29 3.56 0.00 0.00 -0.25 -4.98 105.19 105.09 3cqb n GLY 37 Ca 0.11 -0.78 -0.25 0.00 0.00 0.00 0.00 46.02 45.09 3cqb n GLY 37 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3cqb s ILE 38 N -2.15 2.37 0.00 -0.61 -4.36 -0.43 -5.03 121.20 111.00 3cqb s ILE 38 Ca 0.00 -2.17 0.00 0.00 -0.26 0.00 0.00 60.65 58.22 3cqb s ILE 38 Cb 0.00 -2.65 0.00 0.00 1.25 0.00 0.00 42.46 41.06 3cqb s ILE 38 CO 0.00 -0.22 0.00 0.61 0.24 0.00 0.00 174.94 175.57 3cqb n GLY 39 N -0.82 -0.97 3.30 6.27 0.00 -1.26 -4.12 105.19 107.59 3cqb n GLY 39 Ca -0.05 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.74 3cqb n GLY 39 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3cqb s PRO 41 N 0.00 1.18 0.40 1.61 0.02 -1.26 -4.91 135.00 132.04 3cqb s PRO 41 Ca 0.00 -1.26 -0.26 0.00 0.02 0.00 0.00 61.00 59.49 3cqb s PRO 41 Cb 0.00 -1.34 -0.09 0.00 0.02 0.00 0.00 34.50 33.09 3cqb s PRO 41 CO 0.00 0.29 1.37 0.99 -0.33 0.00 0.00 177.00 179.32 3cqb s THR 42 N -1.56 2.39 -0.06 0.99 2.01 0.50 -4.88 115.64 115.04 3cqb s THR 42 Ca 0.10 0.36 0.03 0.00 0.31 0.00 0.00 61.69 62.50 3cqb s THR 42 Cb -0.08 -3.22 0.00 0.00 0.01 0.00 0.00 72.50 69.22 3cqb s THR 42 CO 0.05 0.06 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.20 3cqb s VAL 43 N -1.21 1.30 0.05 3.82 1.01 -1.26 -0.38 120.40 123.73 3cqb s VAL 43 Ca 0.56 -0.61 0.01 0.00 0.00 0.00 0.00 61.98 61.95 3cqb s VAL 43 Cb -0.41 -1.14 -0.03 0.00 0.00 0.00 0.00 36.38 34.80 3cqb s VAL 43 CO 0.54 0.38 -0.06 0.00 0.00 0.00 0.00 175.10 175.96 3cqb s ALA 44 N 0.33 0.53 -0.08 5.51 0.00 -0.50 -0.84 121.76 126.72 3cqb s ALA 44 Ca -0.09 -0.85 -0.01 0.00 0.00 0.00 0.00 51.96 51.01 3cqb s ALA 44 Cb -0.14 0.10 -0.03 0.00 0.00 0.00 0.00 23.12 23.05 3cqb s ALA 44 CO 0.03 -0.11 -0.03 0.42 0.00 0.00 0.00 175.76 176.08 3cqb s ILE 45 N -1.93 4.08 0.14 0.00 1.01 -1.26 -1.32 121.20 121.92 3cqb s ILE 45 Ca -0.07 -0.34 0.09 0.00 0.00 0.00 0.00 60.65 60.34 3cqb s ILE 45 Cb -0.06 -2.70 -0.04 0.00 0.01 0.00 0.00 42.46 39.67 3cqb s ILE 45 CO -0.01 0.60 -0.21 -0.72 0.00 0.00 0.00 174.94 174.60 3cqb s TYR 46 N -0.84 1.93 -0.18 3.97 -0.85 -0.32 0.02 117.35 121.08 3cqb s TYR 46 Ca 0.13 -0.43 -0.29 0.00 -0.52 0.00 0.00 57.07 55.96 3cqb s TYR 46 Cb -0.11 -1.00 0.00 0.00 0.38 0.00 0.00 41.96 41.23 3cqb s TYR 46 CO 0.02 0.31 1.01 -0.51 -1.52 0.00 0.00 175.55 174.86 3cqb s ASP 47 N -2.33 7.14 -0.20 -0.18 1.01 -1.26 -1.07 116.67 119.78 3cqb s ASP 47 Ca 0.13 1.41 -0.28 0.00 0.71 0.00 0.00 52.55 54.52 3cqb s ASP 47 Cb -0.08 -2.54 0.11 0.00 1.01 0.00 0.00 42.92 41.42 3cqb s ASP 47 CO 0.06 -0.57 0.91 -0.55 0.21 0.00 0.00 175.17 175.23 3cqb s SER 48 N 1.17 -0.51 0.43 0.27 0.15 -1.26 -4.90 113.70 109.04 3cqb s SER 48 Ca 0.45 0.78 0.23 0.00 0.70 0.00 0.00 55.95 58.11 3cqb s SER 48 Cb -0.16 0.73 0.88 0.00 -1.71 0.00 0.00 66.02 65.75 3cqb s SER 48 CO 0.11 -0.31 1.81 0.00 1.20 0.00 0.00 173.24 176.05 3cqb h ALA 49 N 3.58 1.02 -2.44 5.45 0.00 -1.95 0.98 119.26 125.90 3cqb h ALA 49 Ca -0.25 -0.23 -0.50 0.00 0.00 0.00 0.00 54.91 53.93 3cqb h ALA 49 Cb 1.16 -0.04 0.07 0.00 0.00 0.00 0.00 17.79 18.98 3cqb h ALA 49 CO 0.21 0.32 0.39 -0.51 0.00 0.00 0.00 179.25 179.66 3cqb s ASP 50 N -6.24 5.64 -0.48 0.00 1.11 -1.26 -4.56 116.67 110.88 3cqb s ASP 50 Ca 0.00 1.99 -0.18 0.00 0.18 0.00 0.00 52.55 54.54 3cqb s ASP 50 Cb 0.10 -2.56 0.06 0.00 1.07 0.00 0.00 42.92 41.60 3cqb s ASP 50 CO 0.65 -1.27 0.53 -0.63 1.18 0.00 0.00 175.17 175.63 3cqb s ILE 51 N -2.16 5.01 -0.08 0.77 1.01 -1.26 -3.85 121.20 120.63 3cqb s ILE 51 Ca 0.68 -0.63 -0.17 0.00 0.00 0.00 0.00 60.65 60.53 3cqb s ILE 51 Cb -0.20 -4.21 0.04 0.00 0.01 0.00 0.00 42.46 38.10 3cqb s ILE 51 CO 0.33 -0.68 0.40 0.21 0.00 0.00 0.00 174.94 175.20 3cqb s ASN 52 N 2.53 -0.36 0.01 3.58 3.84 -1.26 -1.07 114.94 122.21 3cqb s ASN 52 Ca 0.11 0.50 0.04 0.00 0.21 0.00 0.00 52.86 53.73 3cqb s ASN 52 Cb -0.20 0.59 -0.01 0.00 -0.55 0.00 0.00 41.25 41.07 3cqb s ASN 52 CO 0.11 -0.33 -0.12 0.00 -2.79 0.00 0.00 177.10 173.96 3cqb s ALA 53 N -0.61 1.02 0.10 1.71 0.00 -1.26 -1.12 121.76 121.60 3cqb s ALA 53 Ca -0.07 -0.63 0.03 0.00 0.00 0.00 0.00 51.96 51.28 3cqb s ALA 53 Cb -0.04 -0.21 -0.04 0.00 0.00 0.00 0.00 23.12 22.84 3cqb s ALA 53 CO 0.03 0.22 -0.08 -0.59 0.00 0.00 0.00 175.76 175.34 3cqb s PHE 54 N -0.53 0.97 -0.03 0.00 -0.12 -0.10 -4.46 117.98 113.70 3cqb s PHE 54 Ca 0.03 -0.82 -0.15 0.00 -0.05 0.00 0.00 56.93 55.93 3cqb s PHE 54 Cb -0.06 -0.54 0.03 0.00 -0.63 0.00 0.00 43.02 41.82 3cqb s PHE 54 CO 0.00 -0.08 0.34 0.00 -0.05 0.00 0.00 175.22 175.43 3cqb s ALA 55 N -3.25 -0.86 -0.03 1.99 0.00 0.02 -0.41 121.76 119.23 3cqb s ALA 55 Ca 0.10 0.49 0.02 0.00 0.00 0.00 0.00 51.96 52.57 3cqb s ALA 55 Cb 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 23.12 23.13 3cqb s ALA 55 CO -0.03 -0.25 -0.08 -0.08 0.00 0.00 0.00 175.76 175.32 3cqb s THR 56 N -1.10 0.69 -0.18 0.00 -1.32 -0.50 -1.28 115.64 111.96 3cqb s THR 56 Ca -0.11 -0.30 0.15 0.00 -1.21 0.00 0.00 61.69 60.22 3cqb s THR 56 Cb -0.05 -0.63 0.39 0.00 -1.51 0.00 0.00 72.50 70.70 3cqb s THR 56 CO 0.04 0.23 1.25 0.61 -2.21 0.00 0.00 174.62 174.54 3cqb n GLY 57 N 3.41 4.81 0.24 6.08 0.00 -0.62 -1.92 105.19 117.18 3cqb n GLY 57 Ca -0.19 -1.17 0.09 0.00 0.00 0.00 0.00 46.02 44.74 3cqb n GLY 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3cqb h ALA 58 N 0.66 1.49 -3.00 4.61 0.00 -1.74 -3.40 119.26 117.88 3cqb h ALA 58 Ca 0.03 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.79 3cqb h ALA 58 Cb 1.16 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.92 3cqb h ALA 58 CO 0.09 0.20 0.00 1.63 0.00 0.00 0.00 179.25 181.17 3cqb n LYS 59 N -3.99 0.00 0.03 0.00 5.02 -1.26 -5.04 118.16 112.92 3cqb n LYS 59 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 3cqb n LYS 59 Cb 0.25 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.26 3cqb n LYS 59 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 3cqb n ASP 62 N 0.00 -0.55 -5.00 4.39 8.00 -1.26 -5.05 116.55 117.08 3cqb n ASP 62 Ca 0.00 0.20 -0.18 0.00 0.71 0.00 0.00 54.79 55.52 3cqb n ASP 62 Cb 0.00 0.74 0.02 0.00 -0.02 0.00 0.00 41.12 41.86 3cqb n ASP 62 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3cqb s SER 63 N -1.28 5.48 0.00 -2.24 1.04 -1.26 -4.92 113.70 110.53 3cqb s SER 63 Ca 0.00 -0.55 0.01 0.00 0.48 0.00 0.00 55.95 55.89 3cqb s SER 63 Cb 0.00 -0.44 -0.01 0.00 0.10 0.00 0.00 66.02 65.67 3cqb s SER 63 CO 0.00 -0.87 -0.03 -0.22 0.98 0.00 0.00 173.24 173.09 3cqb s LEU 64 N -4.40 2.05 -0.09 2.42 0.20 -0.81 -0.37 118.68 117.69 3cqb s LEU 64 Ca 0.55 -0.14 0.02 0.00 0.69 0.00 0.00 54.13 55.25 3cqb s LEU 64 Cb -0.08 -0.13 0.01 0.00 -0.43 0.00 0.00 46.19 45.56 3cqb s LEU 64 CO 0.34 -0.02 -0.13 -0.69 -0.29 0.00 0.00 176.35 175.56 3cqb s VAL 65 N -0.32 1.29 -0.06 1.68 1.01 0.49 -1.41 120.40 123.08 3cqb s VAL 65 Ca -0.01 -0.54 0.03 0.00 0.00 0.00 0.00 61.98 61.46 3cqb s VAL 65 Cb -0.03 -1.19 0.00 0.00 0.00 0.00 0.00 36.38 35.16 3cqb s VAL 65 CO -0.00 0.40 -0.16 0.00 0.00 0.00 0.00 175.10 175.33 3cqb s ALA 66 N 0.91 1.52 -0.02 5.51 0.00 0.46 -1.41 121.76 128.73 3cqb s ALA 66 Ca -0.09 -0.62 0.05 0.00 0.00 0.00 0.00 51.96 51.31 3cqb s ALA 66 Cb -0.15 -0.59 -0.01 0.00 0.00 0.00 0.00 23.12 22.37 3cqb s ALA 66 CO 0.00 0.21 -0.19 0.08 0.00 0.00 0.00 175.76 175.86 3cqb s VAL 67 N 0.37 1.49 0.41 0.00 1.01 -0.44 -0.92 120.40 122.32 3cqb s VAL 67 Ca -0.11 -0.79 -0.20 0.00 0.00 0.00 0.00 61.98 60.88 3cqb s VAL 67 Cb -0.15 -1.25 -0.11 0.00 0.00 0.00 0.00 36.38 34.88 3cqb s VAL 67 CO 0.04 0.42 0.91 -0.94 0.00 0.00 0.00 175.10 175.53 3cqb s SER 68 N -0.33 6.91 0.27 3.32 1.04 -0.28 -1.17 113.70 123.46 3cqb s SER 68 Ca 0.05 1.60 -0.00 0.00 0.48 0.00 0.00 55.95 58.08 3cqb s SER 68 Cb -0.08 -2.51 0.51 0.00 0.10 0.00 0.00 66.02 64.04 3cqb s SER 68 CO 0.00 -0.33 1.82 0.71 0.98 0.00 0.00 173.24 176.42 3cqb h THR 69 N 1.92 0.90 -0.81 2.02 1.35 -1.24 -2.37 112.91 114.68 3cqb h THR 69 Ca -0.49 -0.31 0.13 0.00 -0.55 0.00 0.00 66.41 65.19 3cqb h THR 69 Cb 1.18 -0.09 -0.09 0.00 -1.73 0.00 0.00 68.15 67.42 3cqb h THR 69 CO 0.62 0.17 0.40 1.23 -0.25 0.00 0.00 175.52 177.69 3cqb h GLY 70 N 0.91 1.28 0.94 5.82 0.00 -0.90 0.04 103.07 111.17 3cqb h GLY 70 Ca 0.47 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.56 3cqb h GLY 70 CO -0.27 -0.02 0.00 -2.00 0.00 0.00 0.00 176.54 174.25 3cqb h LEU 71 N 0.60 0.00 -1.43 3.11 6.46 -1.55 -1.85 115.31 120.65 3cqb h LEU 71 Ca 0.43 -0.06 -0.03 0.00 -0.12 0.00 0.00 57.88 58.11 3cqb h LEU 71 Cb 0.58 -0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.50 3cqb h LEU 71 CO -0.35 0.06 0.07 -0.07 -0.62 0.00 0.00 178.44 177.53 3cqb h LEU 72 N -0.05 0.40 -0.62 2.25 3.38 -0.99 -2.19 115.31 117.49 3cqb h LEU 72 Ca 0.00 -0.05 -0.15 0.00 0.09 0.00 0.00 57.88 57.77 3cqb h LEU 72 Cb 0.06 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.69 3cqb h LEU 72 CO -0.00 0.42 -0.67 0.45 0.09 0.00 0.00 178.44 178.73 3cqb h HIS 73 N 0.44 0.14 -0.89 1.13 3.86 -0.89 -3.47 115.15 115.47 3cqb h HIS 73 Ca 0.10 -0.06 -0.55 0.00 -1.16 0.00 0.00 60.37 58.70 3cqb h HIS 73 Cb 0.18 -0.02 -0.29 0.00 1.06 0.00 0.00 27.41 28.34 3cqb h HIS 73 CO 0.01 0.74 0.52 0.09 0.86 0.00 0.00 177.93 180.15 3cqb n ASN 74 N -3.78 5.43 -4.65 2.45 4.13 -0.71 -5.10 115.26 113.03 3cqb n ASN 74 Ca -0.02 -3.73 -0.25 0.00 1.68 0.00 0.00 54.58 52.27 3cqb n ASN 74 Cb 0.66 -0.83 -0.09 0.00 -1.54 0.00 0.00 39.78 37.99 3cqb n ASN 74 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 3cqb s THR 76 N -4.09 2.53 0.18 3.41 -4.23 -1.26 -5.09 115.64 107.10 3cqb s THR 76 Ca 0.58 -1.93 -0.13 0.00 -1.18 0.00 0.00 61.69 59.03 3cqb s THR 76 Cb 0.48 -2.85 0.09 0.00 1.34 0.00 0.00 72.50 71.56 3cqb s THR 76 CO 0.04 -0.15 1.73 0.03 -0.54 0.00 0.00 174.62 175.72 3cqb h ARG 77 N 1.74 0.26 -0.81 3.99 3.08 -1.98 -0.37 114.38 120.28 3cqb h ARG 77 Ca -0.43 -0.02 0.03 0.00 0.07 0.00 0.00 59.98 59.63 3cqb h ARG 77 Cb 1.25 -0.06 -0.05 0.00 0.08 0.00 0.00 29.97 31.20 3cqb h ARG 77 CO 0.68 0.17 0.53 -0.44 -1.07 0.00 0.00 179.97 179.84 3cqb h ASP 78 N 0.27 0.88 -0.19 7.04 3.32 -2.05 0.20 116.42 125.89 3cqb h ASP 78 Ca 0.23 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.25 3cqb h ASP 78 Cb 0.29 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.63 3cqb h ASP 78 CO -0.28 0.61 0.01 -0.33 -1.72 0.00 0.00 179.24 177.53 3cqb h GLU 79 N 1.03 0.32 -0.71 3.56 5.08 -1.91 -1.85 114.58 120.12 3cqb h GLU 79 Ca 0.32 -0.10 -0.05 0.00 -1.00 0.00 0.00 59.36 58.53 3cqb h GLU 79 Cb -0.02 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 3cqb h GLU 79 CO -0.10 0.52 0.25 0.00 -1.00 0.00 0.00 179.01 178.67 3cqb h ALA 80 N 0.79 0.92 -0.87 3.43 0.00 -0.84 -2.49 119.26 120.20 3cqb h ALA 80 Ca 0.05 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.79 3cqb h ALA 80 Cb 0.37 -0.27 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 3cqb h ALA 80 CO 0.01 0.58 0.57 1.49 0.00 0.00 0.00 179.25 181.90 3cqb h GLU 81 N 1.03 1.09 -0.49 0.00 4.81 -0.46 -0.95 114.58 119.61 3cqb h GLU 81 Ca 0.23 -0.07 -0.10 0.00 -0.13 0.00 0.00 59.36 59.30 3cqb h GLU 81 Cb 0.27 -0.24 -0.02 0.00 0.63 0.00 0.00 28.75 29.38 3cqb h GLU 81 CO -0.01 0.72 -0.07 0.00 -0.73 0.00 0.00 179.01 178.91 3cqb h ALA 82 N 1.35 0.94 -0.25 2.92 0.00 -0.94 0.53 119.26 123.82 3cqb h ALA 82 Ca 0.34 -0.32 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 3cqb h ALA 82 Cb -0.03 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 3cqb h ALA 82 CO -0.11 0.63 0.02 0.28 0.00 0.00 0.00 179.25 180.07 3cqb h VAL 83 N 0.80 1.24 -0.43 0.00 2.07 -1.11 -1.97 116.25 116.86 3cqb h VAL 83 Ca 0.14 -0.84 -0.03 0.00 0.82 0.00 0.00 66.70 66.79 3cqb h VAL 83 Cb 0.58 1.31 -0.02 0.00 -1.52 0.00 0.00 31.29 31.64 3cqb h VAL 83 CO 0.04 0.26 0.17 -0.07 0.02 0.00 0.00 177.57 177.99 3cqb h LEU 84 N 0.22 0.60 -0.78 2.57 3.38 -0.91 -0.93 115.31 119.45 3cqb h LEU 84 Ca 0.07 -0.17 0.08 0.00 0.09 0.00 0.00 57.88 57.95 3cqb h LEU 84 Cb 0.37 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 40.90 3cqb h LEU 84 CO 0.01 0.60 0.45 0.00 0.09 0.00 0.00 178.44 179.59 3cqb h ALA 85 N 1.02 1.08 -0.34 1.53 0.00 -0.82 0.14 119.26 121.87 3cqb h ALA 85 Ca 0.14 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 3cqb h ALA 85 Cb 0.20 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3cqb h ALA 85 CO -0.01 0.12 0.06 1.25 0.00 0.00 0.00 179.25 180.67 3cqb h HIS 86 N 0.79 0.59 -0.70 0.00 -0.00 -0.95 -1.72 115.15 113.16 3cqb h HIS 86 Ca 0.36 -0.08 -0.05 0.00 -0.00 0.00 0.00 60.37 60.60 3cqb h HIS 86 Cb 0.26 -0.16 -0.03 0.00 -0.00 0.00 0.00 27.41 27.48 3cqb h HIS 86 CO -0.06 0.61 0.23 0.93 -0.00 0.00 0.00 177.93 179.65 3cqb h GLU 87 N 0.39 1.06 -0.79 5.26 5.08 -0.78 -2.19 114.58 122.60 3cqb h GLU 87 Ca 0.10 -0.21 0.04 0.00 -1.00 0.00 0.00 59.36 58.30 3cqb h GLU 87 Cb 0.34 -0.16 -0.05 0.00 0.50 0.00 0.00 28.75 29.38 3cqb h GLU 87 CO 0.01 0.89 0.52 0.28 -1.00 0.00 0.00 179.01 179.70 3cqb h VAL 88 N 1.02 1.11 -0.57 3.13 2.07 -0.57 -1.42 116.25 121.01 3cqb h VAL 88 Ca 0.23 -0.32 -0.01 0.00 0.82 0.00 0.00 66.70 67.41 3cqb h VAL 88 Cb 0.26 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 30.08 3cqb h VAL 88 CO -0.01 0.17 0.31 0.77 0.02 0.00 0.00 177.57 178.83 3cqb h SER 89 N 0.95 0.70 -0.29 0.57 4.64 -0.67 0.32 113.55 119.77 3cqb h SER 89 Ca 0.32 -0.05 -0.10 0.00 -0.47 0.00 0.00 61.79 61.48 3cqb h SER 89 Cb 0.08 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 61.98 3cqb h SER 89 CO -0.10 0.58 -0.23 0.45 -0.87 0.00 0.00 176.83 176.66 3cqb h HIS 90 N 0.80 0.79 -0.75 4.77 -0.00 -1.15 -2.88 115.15 116.73 3cqb h HIS 90 Ca 0.20 -0.22 0.05 0.00 -0.00 0.00 0.00 60.37 60.40 3cqb h HIS 90 Cb 0.03 -0.17 -0.05 0.00 -0.00 0.00 0.00 27.41 27.22 3cqb h HIS 90 CO 0.01 0.94 0.45 0.82 -0.00 0.00 0.00 177.93 180.15 3cqb h ILE 91 N 0.41 1.05 0.00 2.45 2.04 -0.88 -0.96 117.51 121.62 3cqb h ILE 91 Ca 0.05 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.59 3cqb h ILE 91 Cb 0.78 0.12 -0.00 0.00 -0.74 0.00 0.00 36.82 36.97 3cqb h ILE 91 CO 0.06 0.16 -0.12 0.00 0.00 0.00 0.00 178.15 178.24 3cqb h ALA 92 N 1.35 1.70 0.00 1.87 0.00 -0.86 0.19 119.26 123.50 3cqb h ALA 92 Ca 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3cqb h ALA 92 Cb 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3cqb h ALA 92 CO -0.15 0.15 0.00 0.09 0.00 0.00 0.00 179.25 179.34 3cqb n ASN 93 N -4.25 0.00 -1.09 0.00 3.02 -0.67 -4.90 115.26 107.38 3cqb n ASN 93 Ca -0.03 -1.34 -0.11 0.00 -0.03 0.00 0.00 54.58 53.07 3cqb n ASN 93 Cb 0.20 0.00 -0.02 0.00 -0.61 0.00 0.00 39.78 39.34 3cqb n ASN 93 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3cqb n GLY 94 N 0.79 0.50 0.00 7.41 0.00 0.66 -5.09 105.19 109.46 3cqb n GLY 94 Ca 0.15 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.71 3cqb n GLY 94 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3cqb n ASP 95 N 0.01 0.00 0.00 1.61 8.00 -0.45 -4.15 116.55 121.56 3cqb n ASP 95 Ca -0.12 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.38 3cqb n ASP 95 Cb 0.50 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.60 3cqb n ASP 95 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 3cqb n VAL 97 N 0.00 0.00 -4.36 2.53 3.14 -0.40 -1.59 118.33 117.64 3cqb n VAL 97 Ca 0.00 0.00 -0.22 0.00 -2.96 0.00 0.00 64.34 61.16 3cqb n VAL 97 Cb 0.00 0.00 -0.08 0.00 -1.06 0.00 0.00 33.84 32.70 3cqb n VAL 97 CO 0.00 0.00 0.00 1.07 -6.46 0.00 0.00 176.83 171.44 3cqb n THR 98 N -0.47 0.00 -3.65 1.55 5.66 -1.26 -0.80 114.28 115.32 3cqb n THR 98 Ca 0.00 -2.48 -0.04 0.00 -3.05 0.00 0.00 64.05 58.48 3cqb n THR 98 Cb 0.00 1.13 -0.07 0.00 -1.55 0.00 0.00 70.33 69.84 3cqb n THR 98 CO 0.00 0.00 0.00 -0.89 -3.05 0.00 0.00 175.07 171.13 3cqb s THR 100 N -3.31 0.00 0.00 1.09 2.01 -1.26 -5.01 115.64 109.16 3cqb s THR 100 Ca 0.35 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.35 3cqb s THR 100 Cb 0.02 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.53 3cqb s THR 100 CO 0.25 0.00 0.00 0.18 -0.69 0.00 0.00 174.62 174.36 3cqb n LEU 101 N 1.77 0.00 0.00 4.42 7.99 -0.23 -5.01 117.00 125.94 3cqb n LEU 101 Ca -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.89 3cqb n LEU 101 Cb 0.57 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.88 3cqb n LEU 101 CO 0.01 0.00 0.00 0.00 -1.51 0.00 0.00 177.39 175.89