#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3lqc s GLU 3 N 0.00 0.72 0.34 0.54 -1.05 -1.26 -5.05 118.70 112.94 3lqc s GLU 3 Ca 0.00 -0.12 0.05 0.00 -0.15 0.00 0.00 54.97 54.74 3lqc s GLU 3 Cb 0.00 0.33 0.69 0.00 -0.44 0.00 0.00 34.13 34.71 3lqc s GLU 3 CO 0.00 -0.28 1.94 0.97 0.95 0.00 0.00 175.26 178.83 3lqc h ILE 4 N 2.21 1.02 0.00 1.83 6.09 -2.03 -0.55 117.51 126.08 3lqc h ILE 4 Ca -0.20 -0.28 0.00 0.00 -1.37 0.00 0.00 64.86 63.01 3lqc h ILE 4 Cb 1.21 0.12 0.00 0.00 0.47 0.00 0.00 36.82 38.61 3lqc h ILE 4 CO 0.31 0.15 0.00 -2.11 -3.07 0.00 0.00 178.15 173.43 3lqc n ARG 5 N -4.49 0.09 -0.22 2.19 1.85 -1.26 -2.04 116.66 112.79 3lqc n ARG 5 Ca 0.12 0.22 0.07 0.00 -1.00 0.00 0.00 57.85 57.26 3lqc n ARG 5 Cb 0.24 -1.64 0.19 0.00 -1.05 0.00 0.00 32.46 30.20 3lqc n ARG 5 CO 0.00 0.00 0.00 1.28 -0.01 0.00 0.00 177.63 178.90 3lqc n LEU 6 N -1.81 3.14 -4.18 2.89 4.77 -0.24 -4.96 117.00 116.61 3lqc n LEU 6 Ca 0.04 -1.97 -0.33 0.00 -0.03 0.00 0.00 56.01 53.72 3lqc n LEU 6 Cb 0.28 -0.28 -0.16 0.00 -2.33 0.00 0.00 43.42 40.92 3lqc n LEU 6 CO 0.22 0.78 -0.52 -0.60 -1.33 0.00 0.00 177.39 175.94 3lqc s ARG 7 N -1.00 3.07 -0.44 3.23 3.52 -0.86 -0.20 118.95 126.26 3lqc s ARG 7 Ca 0.29 -0.81 -0.16 0.00 -0.13 0.00 0.00 55.73 54.92 3lqc s ARG 7 Cb 0.15 -2.54 0.04 0.00 -1.56 0.00 0.00 34.95 31.04 3lqc s ARG 7 CO 0.20 -0.07 0.38 -1.58 -0.81 0.00 0.00 175.30 173.42 3lqc s HIS 8 N 0.97 3.22 -0.11 5.12 5.65 0.57 -4.94 115.29 125.76 3lqc s HIS 8 Ca -0.03 -0.70 -0.15 0.00 0.25 0.00 0.00 55.06 54.43 3lqc s HIS 8 Cb -0.15 -2.93 -0.05 0.00 -1.18 0.00 0.00 32.58 28.28 3lqc s HIS 8 CO -0.05 -0.72 0.37 0.08 -0.65 0.00 0.00 174.74 173.77 3lqc s VAL 9 N 1.78 5.22 0.04 0.89 1.01 -1.26 0.10 120.40 128.19 3lqc s VAL 9 Ca 0.06 0.72 0.01 0.00 0.00 0.00 0.00 61.98 62.77 3lqc s VAL 9 Cb -0.21 -3.70 -0.03 0.00 0.00 0.00 0.00 36.38 32.45 3lqc s VAL 9 CO 0.09 0.42 -0.05 0.68 0.00 0.00 0.00 175.10 176.24 3lqc s VAL 10 N 0.14 0.37 -0.06 2.92 -7.23 -0.06 -4.93 120.40 111.55 3lqc s VAL 10 Ca 0.21 -1.26 -0.19 0.00 -1.81 0.00 0.00 61.98 58.93 3lqc s VAL 10 Cb -0.14 -0.79 -0.05 0.00 0.56 0.00 0.00 36.38 35.96 3lqc s VAL 10 CO 0.08 -0.59 0.53 -0.44 -0.31 0.00 0.00 175.10 174.36 3lqc s SER 11 N -1.96 6.82 -0.94 4.85 0.01 -1.26 -0.44 113.70 120.77 3lqc s SER 11 Ca -0.06 0.97 -0.01 0.00 1.31 0.00 0.00 55.95 58.16 3lqc s SER 11 Cb -0.05 -2.32 0.28 0.00 0.21 0.00 0.00 66.02 64.14 3lqc s SER 11 CO -0.02 0.06 1.15 0.00 0.41 0.00 0.00 173.24 174.83 3lqc n SER 13 N 1.45 0.00 -2.93 0.00 7.64 -1.26 -3.74 113.62 114.78 3lqc n SER 13 Ca 0.26 0.54 -0.39 0.00 1.01 0.00 0.00 58.87 60.29 3lqc n SER 13 Cb 0.36 -0.14 0.04 0.00 -1.01 0.00 0.00 64.21 63.46 3lqc n SER 13 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 3lqc n SER 14 N -0.91 7.41 -3.60 6.43 7.64 -1.26 -4.66 113.62 124.67 3lqc n SER 14 Ca 0.00 -3.83 -0.16 0.00 1.01 0.00 0.00 58.87 55.89 3lqc n SER 14 Cb 0.00 -1.05 -0.07 0.00 -1.01 0.00 0.00 64.21 62.08 3lqc n SER 14 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3lqc s GLN 15 N -4.07 0.90 0.69 1.43 -2.07 -1.25 -5.08 119.66 110.22 3lqc s GLN 15 Ca 0.51 0.36 -0.10 0.00 -1.82 0.00 0.00 55.36 54.31 3lqc s GLN 15 Cb 0.43 0.42 0.02 0.00 -1.09 0.00 0.00 33.01 32.79 3lqc s GLN 15 CO -0.40 -0.23 1.06 0.16 -1.32 0.00 0.00 175.29 174.56 3lqc s ASP 16 N -0.77 5.37 0.28 12.60 -4.77 -1.26 -4.73 116.67 123.40 3lqc s ASP 16 Ca -0.08 1.00 -0.07 0.00 -3.30 0.00 0.00 52.55 50.10 3lqc s ASP 16 Cb -0.02 -1.80 0.50 0.00 -1.09 0.00 0.00 42.92 40.51 3lqc s ASP 16 CO 0.06 -1.35 1.56 -1.54 0.70 0.00 0.00 175.17 174.60 3lqc n SER 17 N -2.95 -0.33 -0.12 2.11 3.41 -1.26 -0.43 113.62 114.06 3lqc n SER 17 Ca 0.07 1.71 -0.06 0.00 -0.26 0.00 0.00 58.87 60.32 3lqc n SER 17 Cb 0.58 -0.53 0.02 0.00 -0.26 0.00 0.00 64.21 64.01 3lqc n SER 17 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 3lqc h THR 18 N 0.00 0.96 -0.29 6.66 2.02 -1.86 0.28 112.91 120.68 3lqc h THR 18 Ca 0.50 -0.13 -0.16 0.00 0.77 0.00 0.00 66.41 67.39 3lqc h THR 18 Cb 0.80 0.56 -0.01 0.00 -1.74 0.00 0.00 68.15 67.76 3lqc h THR 18 CO -1.01 0.07 -0.45 0.45 0.37 0.00 0.00 175.52 174.94 3lqc h HIS 19 N 0.37 0.91 -0.36 3.16 3.86 -1.27 -2.21 115.15 119.61 3lqc h HIS 19 Ca 0.16 -0.29 -0.01 0.00 -1.16 0.00 0.00 60.37 59.08 3lqc h HIS 19 Cb 0.09 -0.19 -0.02 0.00 1.06 0.00 0.00 27.41 28.35 3lqc h HIS 19 CO -0.11 1.06 0.19 0.00 0.86 0.00 0.00 177.93 179.93 3lqc h ALA 21 N 1.05 -0.35 -0.65 0.00 0.00 -0.89 0.15 119.26 118.57 3lqc h ALA 21 Ca 0.12 -0.09 0.10 0.00 0.00 0.00 0.00 54.91 55.04 3lqc h ALA 21 Cb 0.07 0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 3lqc h ALA 21 CO -0.02 -0.68 0.27 1.49 0.00 0.00 0.00 179.25 180.31 3lqc h GLU 22 N -0.40 0.45 -0.19 0.00 4.81 -1.32 0.21 114.58 118.15 3lqc h GLU 22 Ca -0.04 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 59.04 3lqc h GLU 22 Cb 0.30 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 3lqc h GLU 22 CO 0.06 0.30 -0.41 -0.91 -0.73 0.00 0.00 179.01 177.32 3lqc h ASN 23 N 0.46 0.47 -0.00 1.04 2.35 -1.25 -2.98 115.58 115.68 3lqc h ASN 23 Ca 0.33 -0.20 -0.00 0.00 -0.55 0.00 0.00 56.30 55.87 3lqc h ASN 23 Cb 0.39 -0.13 -0.00 0.00 0.05 0.00 0.00 38.32 38.63 3lqc h ASN 23 CO -0.30 0.83 0.00 0.25 -1.65 0.00 0.00 177.43 176.56 3lqc h LEU 24 N 0.37 0.00 -1.25 1.61 5.85 0.12 -2.73 115.31 119.27 3lqc h LEU 24 Ca 0.03 -0.21 -0.07 0.00 0.84 0.00 0.00 57.88 58.47 3lqc h LEU 24 Cb 0.88 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.89 3lqc h LEU 24 CO 0.07 0.21 -0.20 -0.07 -0.34 0.00 0.00 178.44 178.12 3lqc h LEU 25 N -0.21 0.25 -2.51 2.25 3.38 -0.63 -0.82 115.31 117.03 3lqc h LEU 25 Ca 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.91 3lqc h LEU 25 Cb 0.21 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.90 3lqc h LEU 25 CO -0.00 0.47 0.00 2.29 0.09 0.00 0.00 178.44 181.29 3lqc n LYS 26 N -4.20 2.97 -3.14 1.13 2.85 -1.13 -4.79 118.16 111.85 3lqc n LYS 26 Ca -0.01 -2.31 -0.39 0.00 -1.05 0.00 0.00 58.31 54.55 3lqc n LYS 26 Cb 0.33 -1.68 -0.06 0.00 -0.65 0.00 0.00 35.03 32.97 3lqc n LYS 26 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3lqc s ALA 27 N -1.58 3.46 0.24 0.58 0.00 -0.31 -4.97 121.76 119.18 3lqc s ALA 27 Ca 0.42 0.11 -0.07 0.00 0.00 0.00 0.00 51.96 52.42 3lqc s ALA 27 Cb 0.25 -2.81 0.23 0.00 0.00 0.00 0.00 23.12 20.79 3lqc s ALA 27 CO 0.23 0.16 1.90 0.22 0.00 0.00 0.00 175.76 178.27 3lqc h ASP 28 N 5.51 1.09 -0.95 0.00 3.58 -1.90 -0.92 116.42 122.83 3lqc h ASP 28 Ca -0.45 -0.05 0.01 0.00 0.42 0.00 0.00 57.03 56.96 3lqc h ASP 28 Cb 1.20 -0.27 -0.05 0.00 1.72 0.00 0.00 39.33 41.93 3lqc h ASP 28 CO 0.69 0.82 0.62 0.71 -2.88 0.00 0.00 179.24 179.20 3lqc h THR 29 N 1.27 1.23 -0.21 2.25 1.35 -1.93 -0.07 112.91 116.80 3lqc h THR 29 Ca 0.34 -0.43 -0.05 0.00 -0.55 0.00 0.00 66.41 65.71 3lqc h THR 29 Cb -0.10 -0.15 -0.01 0.00 -1.73 0.00 0.00 68.15 66.16 3lqc h THR 29 CO -0.07 0.23 -0.06 0.22 -0.25 0.00 0.00 175.52 175.59 3lqc h TYR 30 N 1.26 0.46 -0.71 4.73 5.03 -1.59 -0.70 116.97 125.46 3lqc h TYR 30 Ca 0.35 -0.10 0.00 0.00 2.58 0.00 0.00 58.73 61.56 3lqc h TYR 30 Cb -0.12 -0.11 -0.03 0.00 1.55 0.00 0.00 36.73 38.02 3lqc h TYR 30 CO -0.01 0.66 0.44 0.00 -1.32 0.00 0.00 178.16 177.94 3lqc h ARG 31 N 0.13 0.95 -0.29 1.82 3.08 -0.84 0.53 114.38 119.75 3lqc h ARG 31 Ca 0.05 -0.07 -0.19 0.00 0.07 0.00 0.00 59.98 59.84 3lqc h ARG 31 Cb 0.52 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.37 3lqc h ARG 31 CO 0.02 0.65 -0.54 0.87 -1.07 0.00 0.00 179.97 179.90 3lqc h LYS 32 N 0.97 0.89 -0.47 0.04 1.57 -0.91 -0.03 116.57 118.63 3lqc h LYS 32 Ca 0.26 -0.56 -0.02 0.00 -1.87 0.00 0.00 60.65 58.46 3lqc h LYS 32 Cb -0.07 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 3lqc h LYS 32 CO -0.05 1.20 0.23 2.35 -0.57 0.00 0.00 179.45 182.61 3lqc h TRP 33 N 0.68 0.67 -0.74 -1.35 7.01 -0.30 -1.08 115.95 120.84 3lqc h TRP 33 Ca 0.02 -0.03 -0.05 0.00 2.11 0.00 0.00 58.89 60.94 3lqc h TRP 33 Cb 1.16 -0.21 -0.03 0.00 -2.10 0.00 0.00 29.16 27.97 3lqc h TRP 33 CO 0.07 0.53 0.27 -0.09 -2.79 0.00 0.00 178.44 176.43 3lqc h ARG 34 N 0.62 1.13 -0.54 2.65 9.65 0.12 -1.94 114.38 126.07 3lqc h ARG 34 Ca 0.16 -0.22 0.05 0.00 -1.10 0.00 0.00 59.98 58.87 3lqc h ARG 34 Cb 0.10 -0.17 -0.05 0.00 -1.39 0.00 0.00 29.97 28.46 3lqc h ARG 34 CO -0.02 0.94 0.28 0.00 2.80 0.00 0.00 179.97 183.97 3lqc h ALA 35 N 1.14 0.70 0.00 2.80 0.00 -0.74 -1.66 119.26 121.50 3lqc h ALA 35 Ca 0.24 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3lqc h ALA 35 Cb 0.25 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3lqc h ALA 35 CO -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 179.25 179.18 3lqc h ALA 36 N 1.29 1.00 -0.45 0.00 0.00 -0.44 -2.14 119.26 118.52 3lqc h ALA 36 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3lqc h ALA 36 Cb 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3lqc h ALA 36 CO -0.16 0.00 0.00 1.63 0.00 0.00 0.00 179.25 180.72 3lqc n LYS 37 N -2.66 3.30 -1.69 0.00 4.76 -0.64 -5.00 118.16 116.23 3lqc n LYS 37 Ca -0.01 -2.65 -0.42 0.00 -2.87 0.00 0.00 58.31 52.36 3lqc n LYS 37 Cb 0.12 -1.72 -0.00 0.00 -1.84 0.00 0.00 35.03 31.59 3lqc n LYS 37 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3lqc n ALA 38 N 0.46 1.18 -0.27 7.82 0.00 -0.81 -2.48 120.51 126.42 3lqc n ALA 38 Ca 0.21 0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.97 3lqc n ALA 38 Cb 0.77 -2.24 0.00 0.00 0.00 0.00 0.00 19.45 17.98 3lqc n ALA 38 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3lqc n GLY 39 N 0.82 0.67 3.80 0.00 0.00 -0.57 -4.99 105.19 104.92 3lqc n GLY 39 Ca 0.06 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 3lqc n GLY 39 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3lqc s GLU 40 N -0.71 4.05 0.42 1.61 2.56 -1.04 -4.74 118.70 120.87 3lqc s GLU 40 Ca 0.00 0.39 0.23 0.00 0.00 0.00 0.00 54.97 55.59 3lqc s GLU 40 Cb 0.00 -3.29 0.77 0.00 2.00 0.00 0.00 34.13 33.61 3lqc s GLU 40 CO 0.00 0.52 1.76 0.87 -0.56 0.00 0.00 175.26 177.85 3lqc h LYS 41 N 5.36 0.00 -2.86 4.30 1.57 -1.85 -3.44 116.57 119.65 3lqc h LYS 41 Ca -0.48 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.18 3lqc h LYS 41 Cb 1.20 0.00 -0.22 0.00 0.08 0.00 0.00 32.23 33.29 3lqc h LYS 41 CO 0.66 0.25 -0.25 -0.08 -0.57 0.00 0.00 179.45 179.46 3lqc s THR 42 N -3.52 0.02 0.04 -0.16 -1.32 -1.26 -0.13 115.64 109.31 3lqc s THR 42 Ca 0.01 -0.18 0.00 0.00 -1.21 0.00 0.00 61.69 60.32 3lqc s THR 42 Cb 0.09 -0.59 -0.03 0.00 -1.51 0.00 0.00 72.50 70.47 3lqc s THR 42 CO 0.65 -0.10 -0.04 0.27 -2.21 0.00 0.00 174.62 173.19 3lqc s ILE 43 N -0.44 0.27 0.12 5.08 -4.36 -0.56 -4.88 121.20 116.42 3lqc s ILE 43 Ca -0.06 -1.41 0.04 0.00 -0.26 0.00 0.00 60.65 58.96 3lqc s ILE 43 Cb -0.04 -0.97 -0.04 0.00 1.25 0.00 0.00 42.46 42.66 3lqc s ILE 43 CO 0.02 -0.73 -0.10 -0.94 0.24 0.00 0.00 174.94 173.43 3lqc s SER 44 N -2.25 1.60 0.06 4.36 1.04 0.72 -0.45 113.70 118.77 3lqc s SER 44 Ca -0.03 -0.89 0.08 0.00 0.48 0.00 0.00 55.95 55.59 3lqc s SER 44 Cb -0.01 0.00 -0.03 0.00 0.10 0.00 0.00 66.02 66.08 3lqc s SER 44 CO -0.05 -0.29 -0.21 0.68 0.98 0.00 0.00 173.24 174.36 3lqc s VAL 45 N -2.80 2.61 -0.14 5.02 -7.23 -0.82 -0.32 120.40 116.72 3lqc s VAL 45 Ca 0.10 -1.32 0.01 0.00 -1.81 0.00 0.00 61.98 58.97 3lqc s VAL 45 Cb -0.01 -2.10 0.00 0.00 0.56 0.00 0.00 36.38 34.83 3lqc s VAL 45 CO 0.00 0.29 -0.19 -0.69 -0.31 0.00 0.00 175.10 174.21 3lqc s VAL 46 N -0.94 2.41 -0.33 1.32 1.01 0.12 -1.38 120.40 122.61 3lqc s VAL 46 Ca 0.14 -0.87 -0.15 0.00 0.00 0.00 0.00 61.98 61.10 3lqc s VAL 46 Cb -0.10 -1.99 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 3lqc s VAL 46 CO 0.05 0.53 0.38 -0.76 0.00 0.00 0.00 175.10 175.30 3lqc s LEU 47 N 0.71 4.36 -0.54 3.92 1.43 0.94 -0.88 118.68 128.62 3lqc s LEU 47 Ca -0.08 -0.13 -0.21 0.00 -1.03 0.00 0.00 54.13 52.68 3lqc s LEU 47 Cb -0.16 -2.37 0.06 0.00 0.03 0.00 0.00 46.19 43.75 3lqc s LEU 47 CO 0.01 -0.33 0.75 -1.10 0.23 0.00 0.00 176.35 175.92 3lqc s GLN 48 N 2.06 3.17 0.16 1.70 -0.21 0.41 -1.32 119.66 125.64 3lqc s GLN 48 Ca 0.13 -0.76 -0.24 0.00 0.02 0.00 0.00 55.36 54.51 3lqc s GLN 48 Cb -0.16 -4.11 -0.08 0.00 1.00 0.00 0.00 33.01 29.65 3lqc s GLN 48 CO 0.12 -1.38 0.75 -0.51 -2.12 0.00 0.00 175.29 172.15 3lqc s LEU 49 N 3.12 4.56 0.05 2.90 1.43 0.68 -0.82 118.68 130.60 3lqc s LEU 49 Ca 0.19 1.59 -0.17 0.00 -1.03 0.00 0.00 54.13 54.72 3lqc s LEU 49 Cb -0.18 -3.29 -0.19 0.00 0.03 0.00 0.00 46.19 42.56 3lqc s LEU 49 CO 0.13 0.20 1.22 -0.08 0.23 0.00 0.00 176.35 178.05 3lqc h GLU 50 N 4.24 0.59 -5.22 1.70 4.81 -1.83 -3.43 114.58 115.44 3lqc h GLU 50 Ca -0.47 -0.52 -0.65 0.00 -0.13 0.00 0.00 59.36 57.59 3lqc h GLU 50 Cb 1.21 0.12 -0.26 0.00 0.63 0.00 0.00 28.75 30.45 3lqc h GLU 50 CO 0.66 1.14 -0.73 0.15 -0.73 0.00 0.00 179.01 179.49 3lqc s LYS 51 N -3.57 3.45 0.37 1.92 1.02 -1.26 -5.08 119.74 116.58 3lqc s LYS 51 Ca -0.12 -0.63 -0.28 0.00 0.02 0.00 0.00 55.97 54.96 3lqc s LYS 51 Cb 0.06 -2.81 -0.11 0.00 -0.52 0.00 0.00 37.83 34.45 3lqc s LYS 51 CO 0.85 0.10 1.50 -0.85 -0.92 0.00 0.00 175.35 176.03 3lqc n GLU 52 N 3.91 2.69 -4.22 1.68 0.28 -1.26 -4.83 120.64 118.89 3lqc n GLU 52 Ca -0.18 0.94 -0.15 0.00 -0.16 0.00 0.00 57.16 57.61 3lqc n GLU 52 Cb 0.52 -2.68 -0.11 0.00 1.43 0.00 0.00 31.44 30.61 3lqc n GLU 52 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 177.13 175.14 3lqc s GLU 53 N -2.01 0.97 -0.21 3.44 -1.05 0.01 -4.77 118.70 115.07 3lqc s GLU 53 Ca 0.54 -1.28 -0.10 0.00 -0.15 0.00 0.00 54.97 53.97 3lqc s GLU 53 Cb -0.48 -0.65 -0.05 0.00 -0.44 0.00 0.00 34.13 32.51 3lqc s GLU 53 CO 0.63 0.10 0.15 -1.14 0.95 0.00 0.00 175.26 175.95 3lqc s GLN 54 N -3.11 4.14 -0.42 -4.83 0.74 -1.26 -1.57 119.66 113.36 3lqc s GLN 54 Ca 0.10 -0.23 -0.14 0.00 0.05 0.00 0.00 55.36 55.14 3lqc s GLN 54 Cb -0.01 -3.47 0.03 0.00 1.10 0.00 0.00 33.01 30.66 3lqc s GLN 54 CO 0.01 0.20 0.30 0.42 -0.55 0.00 0.00 175.29 175.67 3lqc s ILE 55 N 0.65 5.11 -0.00 -2.34 1.01 -1.26 -4.33 121.20 120.03 3lqc s ILE 55 Ca 0.08 -0.81 -0.24 0.00 0.00 0.00 0.00 60.65 59.68 3lqc s ILE 55 Cb -0.12 -3.90 -0.17 0.00 0.01 0.00 0.00 42.46 38.28 3lqc s ILE 55 CO 0.01 -0.36 1.20 -0.74 0.00 0.00 0.00 174.94 175.04 3lqc h HIS 56 N 8.62 -0.31 -3.58 3.97 -0.00 0.15 -3.45 115.15 120.55 3lqc h HIS 56 Ca -0.27 -0.01 -0.05 0.00 -0.00 0.00 0.00 60.37 60.04 3lqc h HIS 56 Cb 1.11 0.10 -0.09 0.00 -0.00 0.00 0.00 27.41 28.53 3lqc h HIS 56 CO 0.57 0.04 -0.10 -1.54 -0.00 0.00 0.00 177.93 176.91 3lqc s SER 57 N -5.19 -0.11 -0.04 3.26 1.04 -1.17 -3.57 113.70 107.92 3lqc s SER 57 Ca -0.14 -0.82 -0.00 0.00 0.48 0.00 0.00 55.95 55.46 3lqc s SER 57 Cb 0.02 0.57 0.03 0.00 0.10 0.00 0.00 66.02 66.74 3lqc s SER 57 CO 0.55 -1.11 0.01 -0.69 0.98 0.00 0.00 173.24 172.99 3lqc s VAL 58 N -3.98 0.13 -0.14 5.02 1.01 -0.27 -1.23 120.40 120.94 3lqc s VAL 58 Ca 0.19 0.16 -0.03 0.00 0.00 0.00 0.00 61.98 62.30 3lqc s VAL 58 Cb -0.01 -0.27 -0.03 0.00 0.00 0.00 0.00 36.38 36.08 3lqc s VAL 58 CO 0.06 0.16 -0.04 -1.81 0.00 0.00 0.00 175.10 173.47 3lqc s ASP 59 N 1.33 4.81 -0.08 3.32 1.01 -0.11 0.01 116.67 126.96 3lqc s ASP 59 Ca -0.05 -0.09 0.02 0.00 0.71 0.00 0.00 52.55 53.13 3lqc s ASP 59 Cb -0.13 -1.68 0.02 0.00 1.01 0.00 0.00 42.92 42.14 3lqc s ASP 59 CO -0.02 0.21 -0.12 -0.63 0.21 0.00 0.00 175.17 174.82 3lqc s ILE 60 N 0.10 1.18 -0.30 0.77 1.01 -0.30 0.17 121.20 123.84 3lqc s ILE 60 Ca -0.01 -0.48 -0.05 0.00 0.00 0.00 0.00 60.65 60.11 3lqc s ILE 60 Cb -0.14 -1.10 0.02 0.00 0.01 0.00 0.00 42.46 41.26 3lqc s ILE 60 CO 0.03 0.37 0.06 -0.83 0.00 0.00 0.00 174.94 174.57 3lqc s GLY 61 N 0.88 1.77 0.61 6.18 0.00 0.14 -1.35 107.32 115.56 3lqc s GLY 61 Ca -0.10 -1.56 -0.17 0.00 0.00 0.00 0.00 44.72 42.89 3lqc s GLY 61 CO 0.01 0.66 1.11 0.21 0.00 0.00 0.00 173.10 175.09 3lqc s ASN 62 N 1.43 5.43 -0.40 1.64 2.47 0.32 0.12 114.94 125.94 3lqc s ASN 62 Ca 0.00 2.04 0.10 0.00 0.42 0.00 0.00 52.86 55.43 3lqc s ASN 62 Cb -0.18 -2.56 0.33 0.00 -1.45 0.00 0.00 41.25 37.39 3lqc s ASN 62 CO 0.01 -1.41 0.71 -0.67 -3.72 0.00 0.00 177.10 172.02 3lqc n ASP 63 N -1.93 1.17 0.00 -4.21 2.03 -0.24 -3.72 116.55 109.65 3lqc n ASP 63 Ca 0.11 -3.03 0.00 0.00 0.52 0.00 0.00 54.79 52.39 3lqc n ASP 63 Cb 0.52 -0.62 0.00 0.00 -0.72 0.00 0.00 41.12 40.30 3lqc n ASP 63 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3lqc n GLY 64 N 0.48 0.81 3.80 0.27 0.00 -0.01 -1.11 105.19 109.42 3lqc n GLY 64 Ca 0.25 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.92 3lqc n GLY 64 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3lqc s SER 65 N -2.22 7.12 -0.04 1.61 0.01 -1.25 -4.72 113.70 114.21 3lqc s SER 65 Ca 0.00 1.69 -0.16 0.00 1.31 0.00 0.00 55.95 58.79 3lqc s SER 65 Cb 0.00 -2.53 -0.31 0.00 0.21 0.00 0.00 66.02 63.39 3lqc s SER 65 CO 0.00 -0.16 0.78 0.00 0.41 0.00 0.00 173.24 174.26 3lqc h ALA 66 N 2.71 0.02 -3.35 1.44 0.00 -0.84 -3.30 119.26 115.94 3lqc h ALA 66 Ca -0.48 -0.95 -0.37 0.00 0.00 0.00 0.00 54.91 53.11 3lqc h ALA 66 Cb 1.19 0.31 -0.22 0.00 0.00 0.00 0.00 17.79 19.07 3lqc h ALA 66 CO 0.64 0.74 -0.76 -0.06 0.00 0.00 0.00 179.25 179.80 3lqc s PHE 67 N -2.52 1.03 -0.01 0.00 0.08 -0.23 -0.27 117.98 116.06 3lqc s PHE 67 Ca -0.15 -0.46 0.02 0.00 0.12 0.00 0.00 56.93 56.46 3lqc s PHE 67 Cb 0.04 -0.59 -0.00 0.00 -0.57 0.00 0.00 43.02 41.90 3lqc s PHE 67 CO 0.85 0.01 -0.07 0.08 -0.10 0.00 0.00 175.22 175.99 3lqc s VAL 68 N -1.28 0.56 0.01 -0.44 1.01 -0.09 -0.75 120.40 119.43 3lqc s VAL 68 Ca -0.04 -0.29 0.03 0.00 0.00 0.00 0.00 61.98 61.68 3lqc s VAL 68 Cb -0.10 -0.49 -0.01 0.00 0.00 0.00 0.00 36.38 35.78 3lqc s VAL 68 CO 0.02 0.17 -0.10 -0.70 0.00 0.00 0.00 175.10 174.48 3lqc s GLU 69 N -0.04 0.74 -0.15 2.72 2.12 -0.09 -0.15 118.70 123.84 3lqc s GLU 69 Ca 0.01 -0.51 0.02 0.00 0.36 0.00 0.00 54.97 54.85 3lqc s GLU 69 Cb -0.04 -0.69 0.02 0.00 0.26 0.00 0.00 34.13 33.67 3lqc s GLU 69 CO -0.00 0.18 -0.20 0.08 -0.54 0.00 0.00 175.26 174.78 3lqc s VAL 70 N -0.57 1.94 0.25 3.70 1.01 -0.20 -0.12 120.40 126.40 3lqc s VAL 70 Ca 0.01 -0.89 0.11 0.00 0.00 0.00 0.00 61.98 61.21 3lqc s VAL 70 Cb -0.06 -1.75 -0.05 0.00 0.00 0.00 0.00 36.38 34.53 3lqc s VAL 70 CO 0.00 0.52 -0.17 -0.76 0.00 0.00 0.00 175.10 174.70 3lqc s LEU 71 N 1.09 2.69 0.12 3.92 1.02 0.51 -0.28 118.68 127.75 3lqc s LEU 71 Ca -0.01 -0.88 0.05 0.00 0.02 0.00 0.00 54.13 53.32 3lqc s LEU 71 Cb -0.14 -1.28 -0.04 0.00 0.02 0.00 0.00 46.19 44.75 3lqc s LEU 71 CO -0.07 0.06 -0.13 0.68 0.02 0.00 0.00 176.35 176.91 3lqc s VAL 72 N -2.19 1.26 0.16 -1.59 -7.23 0.13 -0.42 120.40 110.53 3lqc s VAL 72 Ca 0.27 -1.71 -0.10 0.00 -1.81 0.00 0.00 61.98 58.63 3lqc s VAL 72 Cb -0.06 -1.51 -0.00 0.00 0.56 0.00 0.00 36.38 35.36 3lqc s VAL 72 CO 0.15 -0.45 0.31 -0.83 -0.31 0.00 0.00 175.10 173.97 3lqc s GLY 73 N -2.47 0.37 -0.20 2.32 0.00 0.27 -0.37 107.32 107.24 3lqc s GLY 73 Ca 0.09 -0.77 0.01 0.00 0.00 0.00 0.00 44.72 44.04 3lqc s GLY 73 CO 0.02 -0.75 -0.14 -0.45 0.00 0.00 0.00 173.10 171.78 3lqc s SER 74 N -2.95 3.47 0.18 1.64 0.15 -1.26 -1.41 113.70 113.52 3lqc s SER 74 Ca 0.15 -0.88 -0.06 0.00 0.70 0.00 0.00 55.95 55.86 3lqc s SER 74 Cb 0.03 -1.39 0.08 0.00 -1.71 0.00 0.00 66.02 63.03 3lqc s SER 74 CO -0.01 -0.10 1.53 0.77 1.20 0.00 0.00 173.24 176.64 3lqc h SER 75 N 7.92 0.81 -2.05 5.45 4.64 -1.89 -3.42 113.55 125.01 3lqc h SER 75 Ca -0.33 -0.36 -0.62 0.00 -0.47 0.00 0.00 61.79 60.00 3lqc h SER 75 Cb 1.10 -0.23 0.05 0.00 -0.31 0.00 0.00 62.40 63.01 3lqc h SER 75 CO 0.54 1.10 0.80 0.00 -0.87 0.00 0.00 176.83 178.39 3lqc n ALA 76 N -2.52 0.68 0.00 5.18 0.00 -1.26 0.26 120.51 122.85 3lqc n ALA 76 Ca -0.02 0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.85 3lqc n ALA 76 Cb 0.53 -2.32 0.00 0.00 0.00 0.00 0.00 19.45 17.66 3lqc n ALA 76 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3lqc n GLY 77 N 3.48 2.81 0.00 0.00 0.00 -1.26 -4.88 105.19 105.34 3lqc n GLY 77 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 3lqc n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3lqc n GLY 78 N -2.00 2.20 3.13 -0.02 0.00 0.14 -5.07 105.19 103.58 3lqc n GLY 78 Ca 0.00 -1.98 0.03 0.00 0.00 0.00 0.00 46.02 44.07 3lqc n GLY 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3lqc s ALA 79 N -2.55 -2.85 0.97 4.61 0.00 -1.26 -4.70 121.76 115.97 3lqc s ALA 79 Ca 0.00 0.94 -0.15 0.00 0.00 0.00 0.00 51.96 52.74 3lqc s ALA 79 Cb 0.00 -2.68 0.21 0.00 0.00 0.00 0.00 23.12 20.65 3lqc s ALA 79 CO 0.00 -2.02 1.32 0.20 0.00 0.00 0.00 175.76 175.26 3lqc s GLY 80 N 2.56 1.80 0.25 0.00 0.00 -1.26 -4.93 107.32 105.74 3lqc s GLY 80 Ca 0.15 -1.32 -0.04 0.00 0.00 0.00 0.00 44.72 43.51 3lqc s GLY 80 CO -0.20 -0.52 1.81 0.83 0.00 0.00 0.00 173.10 175.01 3lqc h GLU 81 N -1.65 0.77 0.00 2.90 5.08 -2.00 -1.99 114.58 117.70 3lqc h GLU 81 Ca -0.44 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 3lqc h GLU 81 Cb 1.22 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 30.30 3lqc h GLU 81 CO 0.34 0.51 0.00 1.96 -1.00 0.00 0.00 179.01 180.82 3lqc h GLN 82 N 0.79 0.00 -0.00 2.33 4.20 -2.03 -2.75 115.11 117.66 3lqc h GLN 82 Ca 0.40 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.11 3lqc h GLN 82 Cb 0.37 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.15 3lqc h GLN 82 CO -0.25 0.00 -0.03 -0.25 -0.67 0.00 0.00 178.83 177.63 3lqc n ASP 83 N -2.99 0.14 -4.76 1.46 8.00 -0.75 -4.80 116.55 112.84 3lqc n ASP 83 Ca 0.02 -0.38 -0.40 0.00 0.71 0.00 0.00 54.79 54.73 3lqc n ASP 83 Cb 0.35 -0.19 -0.04 0.00 -0.02 0.00 0.00 41.12 41.22 3lqc n ASP 83 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3lqc s TYR 84 N -2.47 3.54 -0.08 1.24 1.51 -1.04 -4.78 117.35 115.26 3lqc s TYR 84 Ca 0.31 1.68 -0.02 0.00 -1.01 0.00 0.00 57.07 58.03 3lqc s TYR 84 Cb 0.20 -3.31 -0.03 0.00 -0.11 0.00 0.00 41.96 38.71 3lqc s TYR 84 CO 0.45 -0.64 0.01 -2.00 -1.11 0.00 0.00 175.55 172.26 3lqc s GLU 85 N -1.47 3.01 0.03 -0.62 2.56 0.50 -4.89 118.70 117.83 3lqc s GLU 85 Ca 0.45 -0.39 -0.30 0.00 0.00 0.00 0.00 54.97 54.72 3lqc s GLU 85 Cb -0.33 -2.82 -0.06 0.00 2.00 0.00 0.00 34.13 32.93 3lqc s GLU 85 CO 0.42 0.71 1.29 0.08 -0.56 0.00 0.00 175.26 177.19 3lqc s VAL 86 N -0.91 3.86 -0.17 3.70 1.01 -1.26 0.21 120.40 126.84 3lqc s VAL 86 Ca 0.14 1.29 -0.15 0.00 0.00 0.00 0.00 61.98 63.25 3lqc s VAL 86 Cb -0.11 -3.83 -0.05 0.00 0.00 0.00 0.00 36.38 32.38 3lqc s VAL 86 CO 0.03 0.06 -0.30 -0.11 0.00 0.00 0.00 175.10 174.78 3lqc n LEU 87 N 4.54 1.90 -4.29 3.92 7.94 0.62 -4.65 117.00 126.97 3lqc n LEU 87 Ca 0.11 0.42 -0.36 0.00 -1.11 0.00 0.00 56.01 55.07 3lqc n LEU 87 Cb 0.45 -0.78 -0.13 0.00 0.53 0.00 0.00 43.42 43.48 3lqc n LEU 87 CO 0.57 -0.31 -0.34 -0.22 -1.11 0.00 0.00 177.39 175.98 3lqc s LEU 88 N -7.99 3.43 0.58 -1.96 2.96 0.17 -1.05 118.68 114.83 3lqc s LEU 88 Ca -0.25 -0.69 -0.19 0.00 -0.22 0.00 0.00 54.13 52.78 3lqc s LEU 88 Cb 0.04 -1.78 -0.05 0.00 0.50 0.00 0.00 46.19 44.90 3lqc s LEU 88 CO 0.37 -0.13 1.06 1.33 -1.32 0.00 0.00 176.35 177.66 3lqc n VAL 89 N 4.79 3.76 -1.67 1.68 0.24 -1.26 -1.03 118.33 124.83 3lqc n VAL 89 Ca -0.16 -0.50 -0.54 0.00 -2.04 0.00 0.00 64.34 61.11 3lqc n VAL 89 Cb 0.48 -1.26 -0.06 0.00 -1.47 0.00 0.00 33.84 31.53 3lqc n VAL 89 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 3lqc n THR 90 N -1.55 0.39 -4.61 3.34 -1.04 -1.26 -4.68 114.28 104.86 3lqc n THR 90 Ca 0.13 -0.10 -0.26 0.00 -2.04 0.00 0.00 64.05 61.78 3lqc n THR 90 Cb 0.46 -1.50 -0.14 0.00 -1.82 0.00 0.00 70.33 67.33 3lqc n THR 90 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 3lqc s SER 91 N 4.27 2.67 0.17 8.00 0.01 0.79 -4.90 113.70 124.72 3lqc s SER 91 Ca 0.98 -0.58 -0.30 0.00 1.31 0.00 0.00 55.95 57.36 3lqc s SER 91 Cb -0.92 -0.21 -0.07 0.00 0.21 0.00 0.00 66.02 65.03 3lqc s SER 91 CO 0.59 0.16 0.97 -0.55 0.41 0.00 0.00 173.24 174.82 3lqc s SER 92 N -1.37 7.54 0.00 2.44 0.15 -1.26 -0.91 113.70 120.28 3lqc s SER 92 Ca 0.09 1.90 0.00 0.00 0.70 0.00 0.00 55.95 58.63 3lqc s SER 92 Cb -0.09 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 3lqc s SER 92 CO 0.03 0.01 0.00 0.49 1.20 0.00 0.00 173.24 174.97 3lqc n PHE 93 N 2.17 0.00 -3.85 3.44 3.72 0.63 -4.94 117.46 118.63 3lqc n PHE 93 Ca 0.00 0.00 -0.11 0.00 -0.05 0.00 0.00 57.45 57.29 3lqc n PHE 93 Cb 0.48 0.00 -0.10 0.00 -0.94 0.00 0.00 39.48 38.91 3lqc n PHE 93 CO 0.00 0.00 0.00 -1.64 -0.05 0.00 0.00 176.76 175.07 3lqc s MET 94 N -1.22 0.42 0.70 -1.08 -1.94 -1.06 -4.72 119.30 110.41 3lqc s MET 94 Ca 0.00 -0.24 -0.11 0.00 -1.71 0.00 0.00 55.69 53.63 3lqc s MET 94 Cb 0.00 0.18 0.02 0.00 2.01 0.00 0.00 34.83 37.04 3lqc s MET 94 CO 0.00 -0.09 1.08 -1.54 -0.01 0.00 0.00 175.02 174.46 3lqc s SER 95 N -1.02 5.37 0.24 3.03 1.04 -1.26 -4.71 113.70 116.39 3lqc s SER 95 Ca -0.11 1.04 -0.05 0.00 0.48 0.00 0.00 55.95 57.31 3lqc s SER 95 Cb -0.06 -1.83 0.37 0.00 0.10 0.00 0.00 66.02 64.60 3lqc s SER 95 CO 0.01 -1.36 1.83 -0.65 0.98 0.00 0.00 173.24 174.04 3lqc h PRO 96 N -0.64 0.83 0.34 4.02 0.11 -1.98 0.28 132.00 134.96 3lqc h PRO 96 Ca -0.45 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 3lqc h PRO 96 Cb 1.26 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 3lqc h PRO 96 CO 0.64 0.55 -0.26 0.77 -0.21 0.00 0.00 178.00 179.49 3lqc h SER 97 N 0.85 -0.67 -0.80 -2.05 0.02 -1.99 -1.24 113.55 107.68 3lqc h SER 97 Ca 0.39 0.05 0.03 0.00 -0.84 0.00 0.00 61.79 61.42 3lqc h SER 97 Cb 0.29 0.21 -0.05 0.00 0.14 0.00 0.00 62.40 63.00 3lqc h SER 97 CO -0.22 -0.39 0.51 -0.33 -1.14 0.00 0.00 176.83 175.27 3lqc h GLU 98 N -0.60 0.98 -0.52 3.45 5.08 -1.78 0.90 114.58 122.09 3lqc h GLU 98 Ca -0.03 -0.06 0.07 0.00 -1.00 0.00 0.00 59.36 58.35 3lqc h GLU 98 Cb 0.52 -0.22 -0.06 0.00 0.50 0.00 0.00 28.75 29.49 3lqc h GLU 98 CO -0.00 0.65 0.18 0.77 -1.00 0.00 0.00 179.01 179.60 3lqc h SER 99 N 1.01 0.18 0.15 1.42 0.02 -0.21 0.28 113.55 116.40 3lqc h SER 99 Ca 0.32 0.06 -0.15 0.00 -0.84 0.00 0.00 61.79 61.18 3lqc h SER 99 Cb -0.01 0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.58 3lqc h SER 99 CO -0.11 0.13 -0.55 0.03 -1.14 0.00 0.00 176.83 175.19 3lqc h ARG 100 N 0.36 0.42 -0.00 3.45 3.08 -0.30 -3.22 114.38 118.17 3lqc h ARG 100 Ca 0.25 -0.27 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3lqc h ARG 100 Cb 0.28 0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.36 3lqc h ARG 100 CO -0.26 0.87 -0.39 -1.13 -1.07 0.00 0.00 179.97 177.99 3lqc n SER 101 N -3.94 0.83 -0.37 7.04 3.41 0.22 -4.93 113.62 115.88 3lqc n SER 101 Ca -0.03 -0.65 -0.05 0.00 -0.26 0.00 0.00 58.87 57.89 3lqc n SER 101 Cb 0.60 0.22 -0.02 0.00 -0.26 0.00 0.00 64.21 64.75 3lqc n SER 101 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3lqc n GLY 102 N 1.41 0.71 3.77 5.00 0.00 0.93 -5.00 105.19 112.01 3lqc n GLY 102 Ca 0.09 -0.32 -0.39 0.00 0.00 0.00 0.00 46.02 45.39 3lqc n GLY 102 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3lqc s SER 103 N -2.47 7.37 -1.22 1.61 0.01 -0.87 -4.21 113.70 113.91 3lqc s SER 103 Ca 0.00 1.62 -0.13 0.00 1.31 0.00 0.00 55.95 58.75 3lqc s SER 103 Cb 0.00 -2.49 -0.01 0.00 0.21 0.00 0.00 66.02 63.73 3lqc s SER 103 CO 0.00 0.19 0.70 0.59 0.41 0.00 0.00 173.24 175.13 3lqc n ASN 104 N 1.71 -3.59 0.01 2.44 3.02 -1.26 -4.64 115.26 112.96 3lqc n ASN 104 Ca -0.05 -0.98 0.14 0.00 -0.03 0.00 0.00 54.58 53.66 3lqc n ASN 104 Cb 0.49 -3.47 0.58 0.00 -0.61 0.00 0.00 39.78 36.77 3lqc n ASN 104 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83 3lqc n PRO 105 N -4.21 0.04 -0.86 3.52 -0.05 -1.26 -4.16 135.00 128.01 3lqc n PRO 105 Ca -0.17 0.04 -0.01 0.00 -0.05 0.00 0.00 63.50 63.31 3lqc n PRO 105 Cb 0.63 -1.54 0.18 0.00 -0.05 0.00 0.00 33.50 32.71 3lqc n PRO 105 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 175.50 175.54 3lqc n ASN 106 N -1.60 2.37 -4.71 3.54 5.03 -1.26 -0.83 115.26 117.80 3lqc n ASN 106 Ca 0.07 -3.87 -0.40 0.00 0.87 0.00 0.00 54.58 51.25 3lqc n ASN 106 Cb 0.35 -0.52 0.02 0.00 -1.02 0.00 0.00 39.78 38.61 3lqc n ASN 106 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 3lqc n ARG 107 N -1.05 1.86 -4.69 3.52 1.74 -1.26 -4.40 116.66 112.38 3lqc n ARG 107 Ca 0.25 0.67 -0.33 0.00 -0.77 0.00 0.00 57.85 57.67 3lqc n ARG 107 Cb 0.78 -2.43 -0.13 0.00 -1.02 0.00 0.00 32.46 29.66 3lqc n ARG 107 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3lqc s VAL 108 N -1.23 3.34 -0.03 1.55 1.01 -1.26 -0.52 120.40 123.25 3lqc s VAL 108 Ca 0.64 -0.58 0.03 0.00 0.00 0.00 0.00 61.98 62.07 3lqc s VAL 108 Cb -0.48 -2.40 0.00 0.00 0.00 0.00 0.00 36.38 33.50 3lqc s VAL 108 CO 0.56 0.54 -0.11 -0.13 0.00 0.00 0.00 175.10 175.95 3lqc s ARG 109 N 0.05 1.16 -0.14 2.72 0.52 -0.46 -5.01 118.95 117.79 3lqc s ARG 109 Ca -0.03 -0.39 -0.07 0.00 -0.52 0.00 0.00 55.73 54.71 3lqc s ARG 109 Cb -0.14 -1.06 -0.04 0.00 0.52 0.00 0.00 34.95 34.23 3lqc s ARG 109 CO 0.04 0.16 0.13 -1.64 0.02 0.00 0.00 175.30 174.00 3lqc s MET 110 N 0.11 3.62 -0.38 3.54 -1.94 -1.26 -1.15 119.30 121.84 3lqc s MET 110 Ca -0.02 -0.18 0.02 0.00 -1.71 0.00 0.00 55.69 53.80 3lqc s MET 110 Cb -0.09 -3.22 0.11 0.00 2.01 0.00 0.00 34.83 33.64 3lqc s MET 110 CO 0.01 0.63 0.14 -0.06 -0.01 0.00 0.00 175.02 175.73 3lqc s PHE 111 N -0.61 2.78 1.13 -0.03 0.40 0.10 -4.99 117.98 116.76 3lqc s PHE 111 Ca 0.13 -2.60 -0.19 0.00 -0.60 0.00 0.00 56.93 53.67 3lqc s PHE 111 Cb -0.12 -2.39 0.27 0.00 0.51 0.00 0.00 43.02 41.29 3lqc s PHE 111 CO 0.02 -0.86 1.19 0.41 0.70 0.00 0.00 175.22 176.68 3lqc n GLY 112 N 4.06 -2.25 0.47 4.36 0.00 -1.26 -1.11 105.19 109.45 3lqc n GLY 112 Ca 0.04 -1.58 0.28 0.00 0.00 0.00 0.00 46.02 44.76 3lqc n GLY 112 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3lqc h PRO 113 N 0.00 0.14 -0.29 1.61 0.11 -1.95 0.19 132.00 131.81 3lqc h PRO 113 Ca -0.42 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.64 3lqc h PRO 113 Cb 1.23 -0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.29 3lqc h PRO 113 CO 0.28 0.09 -0.00 0.22 -0.21 0.00 0.00 178.00 178.38 3lqc h ASP 114 N 0.14 0.41 -0.05 -2.05 3.58 -1.89 -2.98 116.42 113.58 3lqc h ASP 114 Ca 0.52 -0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.91 3lqc h ASP 114 Cb 1.80 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 42.75 3lqc h ASP 114 CO -0.10 0.48 0.00 0.29 -2.88 0.00 0.00 179.24 177.02 3lqc n LYS 115 N -4.31 2.15 -3.49 0.28 5.02 0.67 -4.92 118.16 113.56 3lqc n LYS 115 Ca 0.01 -1.86 -0.23 0.00 -2.02 0.00 0.00 58.31 54.21 3lqc n LYS 115 Cb 0.23 -1.44 -0.01 0.00 -0.02 0.00 0.00 35.03 33.79 3lqc n LYS 115 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3lqc s LEU 116 N -1.86 4.05 -0.24 -0.35 1.43 -1.13 -4.74 118.68 115.83 3lqc s LEU 116 Ca 0.27 0.28 -0.29 0.00 -1.03 0.00 0.00 54.13 53.36 3lqc s LEU 116 Cb 0.19 -3.13 -0.02 0.00 0.03 0.00 0.00 46.19 43.26 3lqc s LEU 116 CO 0.28 -0.30 1.48 -0.69 0.23 0.00 0.00 176.35 177.35 3lqc s VAL 117 N -2.25 3.89 0.09 -1.59 1.01 -0.22 -4.93 120.40 116.41 3lqc s VAL 117 Ca 0.40 1.02 -0.27 0.00 0.00 0.00 0.00 61.98 63.12 3lqc s VAL 117 Cb -0.09 -3.89 -0.13 0.00 0.00 0.00 0.00 36.38 32.26 3lqc s VAL 117 CO 0.34 -0.35 1.67 0.08 0.00 0.00 0.00 175.10 176.84 3lqc h ARG 118 N 10.01 -0.41 -1.02 2.72 -0.00 -1.90 0.11 114.38 123.88 3lqc h ARG 118 Ca -0.30 0.03 0.25 0.00 -0.00 0.00 0.00 59.98 59.96 3lqc h ARG 118 Cb 1.13 0.09 -0.11 0.00 -0.00 0.00 0.00 29.97 31.09 3lqc h ARG 118 CO 1.01 -0.27 0.64 0.00 -0.00 0.00 0.00 179.97 181.35 3lqc h ALA 119 N 0.31 2.03 0.20 0.08 0.00 -1.96 -0.04 119.26 119.88 3lqc h ALA 119 Ca -0.01 0.09 -0.27 0.00 0.00 0.00 0.00 54.91 54.71 3lqc h ALA 119 Cb 0.38 0.02 0.03 0.00 0.00 0.00 0.00 17.79 18.21 3lqc h ALA 119 CO -0.01 -0.46 -1.21 0.00 0.00 0.00 0.00 179.25 177.57 3lqc h ALA 120 N 1.66 -0.10 0.00 0.00 0.00 -1.68 -3.27 119.26 115.87 3lqc h ALA 120 Ca 0.61 -0.82 0.00 0.00 0.00 0.00 0.00 54.91 54.70 3lqc h ALA 120 Cb 1.36 0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.33 3lqc h ALA 120 CO -0.37 0.58 0.00 0.00 0.00 0.00 0.00 179.25 179.46 3lqc h ALA 121 N 0.11 1.00 0.00 0.00 0.00 0.39 -2.12 119.26 118.64 3lqc h ALA 121 Ca -0.22 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.61 3lqc h ALA 121 Cb 1.92 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.70 3lqc h ALA 121 CO 0.21 0.00 -0.39 1.49 0.00 0.00 0.00 179.25 180.55 3lqc h GLU 122 N 0.00 0.00 -6.98 0.00 4.57 -1.11 -3.39 114.58 107.67 3lqc h GLU 122 Ca 0.00 0.00 -0.48 0.00 -1.18 0.00 0.00 59.36 57.70 3lqc h GLU 122 Cb 0.26 0.00 0.07 0.00 -0.16 0.00 0.00 28.75 28.92 3lqc h GLU 122 CO 0.00 0.39 0.05 0.15 -1.18 0.00 0.00 179.01 178.42 3lqc s LYS 123 N -3.02 1.81 0.13 1.92 1.02 -0.80 -5.04 119.74 115.75 3lqc s LYS 123 Ca 0.05 -1.31 0.08 0.00 0.02 0.00 0.00 55.97 54.81 3lqc s LYS 123 Cb 0.07 -2.42 -0.04 0.00 -0.52 0.00 0.00 37.83 34.92 3lqc s LYS 123 CO 0.73 -1.32 -0.14 1.03 -0.92 0.00 0.00 175.35 174.73 3lqc s ARG 124 N -5.02 1.93 -0.03 1.68 0.52 -1.26 -4.42 118.95 112.35 3lqc s ARG 124 Ca 0.66 -1.16 -0.09 0.00 -0.52 0.00 0.00 55.73 54.62 3lqc s ARG 124 Cb -0.05 -2.17 0.01 0.00 0.52 0.00 0.00 34.95 33.26 3lqc s ARG 124 CO 0.43 0.48 0.21 -1.58 0.02 0.00 0.00 175.30 174.86 3lqc s TRP 125 N -1.28 -0.10 0.00 -0.53 0.52 -0.61 -4.86 118.94 112.08 3lqc s TRP 125 Ca 0.20 0.18 0.00 0.00 0.02 0.00 0.00 56.10 56.51 3lqc s TRP 125 Cb -0.10 0.03 0.00 0.00 -1.15 0.00 0.00 33.47 32.24 3lqc s TRP 125 CO 0.12 -0.27 0.96 -0.40 0.02 0.00 0.00 176.95 177.39 3lqc n ASP 126 N 1.83 1.90 -4.03 2.95 5.75 -0.91 -0.81 116.55 123.23 3lqc n ASP 126 Ca -0.20 -1.93 -0.29 0.00 -0.01 0.00 0.00 54.79 52.37 3lqc n ASP 126 Cb 0.56 0.00 -0.17 0.00 -1.03 0.00 0.00 41.12 40.49 3lqc n ASP 126 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 3lqc s ARG 127 N -0.93 2.16 -0.19 0.11 1.81 -0.50 -0.23 118.95 121.18 3lqc s ARG 127 Ca 0.00 -0.53 0.01 0.00 -1.72 0.00 0.00 55.73 53.49 3lqc s ARG 127 Cb 0.00 -1.90 0.03 0.00 -0.45 0.00 0.00 34.95 32.63 3lqc s ARG 127 CO 0.00 -0.12 -0.16 0.08 -0.68 0.00 0.00 175.30 174.42 3lqc s VAL 128 N 1.15 1.94 -0.23 3.52 1.01 -0.43 -0.56 120.40 126.79 3lqc s VAL 128 Ca -0.03 -1.03 -0.05 0.00 0.00 0.00 0.00 61.98 60.87 3lqc s VAL 128 Cb -0.14 -1.85 -0.01 0.00 0.00 0.00 0.00 36.38 34.37 3lqc s VAL 128 CO -0.04 0.37 -0.01 -0.75 0.00 0.00 0.00 175.10 174.66 3lqc s LYS 129 N 1.30 3.45 -0.26 2.72 2.20 0.44 -0.04 119.74 129.55 3lqc s LYS 129 Ca 0.02 -0.59 -0.07 0.00 -0.36 0.00 0.00 55.97 54.97 3lqc s LYS 129 Cb -0.15 -3.09 -0.01 0.00 -1.51 0.00 0.00 37.83 33.07 3lqc s LYS 129 CO -0.10 -0.19 0.06 0.42 -0.36 0.00 0.00 175.35 175.17 3lqc s ILE 130 N 1.51 4.11 -0.22 5.43 1.09 -0.48 -0.36 121.20 132.28 3lqc s ILE 130 Ca 0.06 -0.36 -0.06 0.00 -1.10 0.00 0.00 60.65 59.19 3lqc s ILE 130 Cb -0.14 -2.98 -0.02 0.00 -1.06 0.00 0.00 42.46 38.25 3lqc s ILE 130 CO -0.01 0.27 0.02 -0.69 -0.10 0.00 0.00 174.94 174.42 3lqc s VAL 131 N 1.57 4.04 -0.21 2.92 1.01 0.83 -1.94 120.40 128.61 3lqc s VAL 131 Ca 0.05 -0.27 -0.05 0.00 0.00 0.00 0.00 61.98 61.70 3lqc s VAL 131 Cb -0.16 -2.85 -0.02 0.00 0.00 0.00 0.00 36.38 33.35 3lqc s VAL 131 CO 0.03 0.40 0.01 0.00 0.00 0.00 0.00 175.10 175.54 3lqc s SER 133 N 1.21 3.83 -0.46 0.00 0.01 0.07 -1.50 113.70 116.87 3lqc s SER 133 Ca 0.03 -0.33 0.06 0.00 1.31 0.00 0.00 55.95 57.03 3lqc s SER 133 Cb -0.15 -1.27 0.21 0.00 0.21 0.00 0.00 66.02 65.03 3lqc s SER 133 CO 0.01 0.23 0.64 1.67 0.41 0.00 0.00 173.24 176.21 3lqc n GLN 134 N 3.08 0.56 0.11 12.44 -0.06 0.81 -0.16 117.38 134.16 3lqc n GLN 134 Ca -0.18 -2.46 0.12 0.00 -2.00 0.00 0.00 57.00 52.48 3lqc n GLN 134 Cb 0.52 -1.46 0.46 0.00 -4.06 0.00 0.00 30.24 25.71 3lqc n GLN 134 CO 0.00 0.00 0.00 -2.30 -0.20 0.00 0.00 177.06 174.56 3lqc n PRO 135 N 2.23 0.20 -0.00 3.69 -0.02 -1.24 -3.32 135.00 136.54 3lqc n PRO 135 Ca 0.19 0.35 0.10 0.00 -2.02 0.00 0.00 63.50 62.12 3lqc n PRO 135 Cb 0.56 -1.83 -0.12 0.00 -0.02 0.00 0.00 33.50 32.08 3lqc n PRO 135 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3lqc n TYR 136 N -2.20 0.02 -2.92 6.00 4.01 -1.26 -4.45 117.16 116.36 3lqc n TYR 136 Ca 0.03 0.01 -0.13 0.00 -0.16 0.00 0.00 57.90 57.65 3lqc n TYR 136 Cb 0.29 -0.21 0.01 0.00 -0.31 0.00 0.00 39.34 39.11 3lqc n TYR 136 CO 0.00 0.00 0.00 0.45 -0.46 0.00 0.00 176.86 176.85 3lqc n SER 137 N -1.81 0.76 -0.36 7.72 2.88 -1.21 -4.50 113.62 117.10 3lqc n SER 137 Ca 0.01 -2.90 0.27 0.00 -1.33 0.00 0.00 58.87 54.92 3lqc n SER 137 Cb 0.42 -0.35 0.55 0.00 -0.75 0.00 0.00 64.21 64.08 3lqc n SER 137 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 3lqc h LYS 138 N 2.95 0.29 0.00 -1.46 1.57 -1.77 -2.29 116.57 115.86 3lqc h LYS 138 Ca -0.01 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3lqc h LYS 138 Cb 1.08 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.33 3lqc h LYS 138 CO 0.45 0.19 -0.27 -0.25 -0.57 0.00 0.00 179.45 179.00 3lqc n ASP 139 N -4.67 0.58 -4.80 0.86 8.00 -1.26 -1.52 116.55 113.74 3lqc n ASP 139 Ca 0.29 0.30 -0.33 0.00 0.71 0.00 0.00 54.79 55.76 3lqc n ASP 139 Cb 1.05 -0.29 -0.01 0.00 -0.02 0.00 0.00 41.12 41.85 3lqc n ASP 139 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3lqc s SER 140 N -3.94 6.09 -0.20 -2.24 1.04 -0.86 -4.48 113.70 109.10 3lqc s SER 140 Ca 0.10 1.83 -0.05 0.00 0.48 0.00 0.00 55.95 58.32 3lqc s SER 140 Cb 0.15 -2.54 -0.10 0.00 0.10 0.00 0.00 66.02 63.63 3lqc s SER 140 CO 0.64 -0.96 3.12 -0.81 0.98 0.00 0.00 173.24 176.21 3lqc n PRO 141 N -1.58 2.10 -1.42 4.02 -0.05 -1.26 -4.68 135.00 132.13 3lqc n PRO 141 Ca 0.09 -1.52 -0.33 0.00 -0.05 0.00 0.00 63.50 61.68 3lqc n PRO 141 Cb 0.53 -1.99 0.09 0.00 -0.05 0.00 0.00 33.50 32.07 3lqc n PRO 141 CO 0.00 0.00 0.00 -0.59 -0.05 0.00 0.00 175.50 174.86 3lqc s PHE 142 N -0.29 2.26 0.00 0.54 -0.12 -1.26 -4.96 117.98 114.16 3lqc s PHE 142 Ca 0.59 1.60 0.00 0.00 -0.05 0.00 0.00 56.93 59.07 3lqc s PHE 142 Cb 0.33 -3.29 0.00 0.00 -0.63 0.00 0.00 43.02 39.43 3lqc s PHE 142 CO -0.09 -2.20 0.00 0.41 -0.05 0.00 0.00 175.22 173.29 3lqc n GLY 143 N -0.18 -0.71 3.34 1.99 0.00 -0.27 -4.91 105.19 104.45 3lqc n GLY 143 Ca 0.12 0.13 -0.27 0.00 0.00 0.00 0.00 46.02 46.00 3lqc n GLY 143 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3lqc s LEU 144 N 0.00 2.30 0.04 0.99 1.43 -1.26 -1.08 118.68 121.10 3lqc s LEU 144 Ca 0.00 -0.71 -0.13 0.00 -1.03 0.00 0.00 54.13 52.26 3lqc s LEU 144 Cb 0.00 -1.08 -0.34 0.00 0.03 0.00 0.00 46.19 44.81 3lqc s LEU 144 CO 0.00 0.13 1.04 0.28 0.23 0.00 0.00 176.35 178.04 3lqc h SER 145 N 4.04 0.77 -4.82 2.29 0.02 0.78 -3.42 113.55 113.21 3lqc h SER 145 Ca -0.48 -0.81 0.00 0.00 -0.84 0.00 0.00 61.79 59.66 3lqc h SER 145 Cb 1.17 -0.25 -0.17 0.00 0.14 0.00 0.00 62.40 63.30 3lqc h SER 145 CO 0.40 1.63 0.30 0.72 -1.14 0.00 0.00 176.83 178.73 3lqc s PHE 146 N -2.65 -0.53 -0.02 3.45 -0.12 -0.96 -4.97 117.98 112.18 3lqc s PHE 146 Ca -0.08 0.65 -0.00 0.00 -0.05 0.00 0.00 56.93 57.45 3lqc s PHE 146 Cb 0.05 0.49 0.03 0.00 -0.63 0.00 0.00 43.02 42.95 3lqc s PHE 146 CO 0.93 -0.64 0.03 0.54 -0.05 0.00 0.00 175.22 176.03 3lqc s VAL 147 N -2.32 -0.05 -0.03 -2.49 0.11 -1.26 0.29 120.40 114.64 3lqc s VAL 147 Ca -0.03 0.19 0.06 0.00 -2.93 0.00 0.00 61.98 59.26 3lqc s VAL 147 Cb -0.01 -0.07 -0.01 0.00 -1.53 0.00 0.00 36.38 34.76 3lqc s VAL 147 CO -0.02 0.08 -0.21 -0.13 -3.33 0.00 0.00 175.10 171.49 3lqc s ARG 148 N 0.93 1.94 -0.11 1.54 0.52 0.13 -4.73 118.95 119.16 3lqc s ARG 148 Ca -0.08 -0.75 0.01 0.00 -0.52 0.00 0.00 55.73 54.39 3lqc s ARG 148 Cb -0.11 -1.76 -0.01 0.00 0.52 0.00 0.00 34.95 33.59 3lqc s ARG 148 CO -0.03 0.38 -0.16 -0.06 0.02 0.00 0.00 175.30 175.46 3lqc s PHE 149 N -0.27 2.74 -0.15 -0.53 0.08 -1.26 -0.93 117.98 117.66 3lqc s PHE 149 Ca 0.02 -0.68 -0.04 0.00 0.12 0.00 0.00 56.93 56.35 3lqc s PHE 149 Cb -0.10 -1.79 -0.03 0.00 -0.57 0.00 0.00 43.02 40.53 3lqc s PHE 149 CO 0.01 -0.21 -0.01 -1.01 -0.10 0.00 0.00 175.22 173.90 3lqc s HIS 150 N 0.23 3.10 0.08 0.36 3.76 -0.37 -4.69 115.29 117.76 3lqc s HIS 150 Ca -0.10 -0.11 0.04 0.00 -0.15 0.00 0.00 55.06 54.74 3lqc s HIS 150 Cb -0.16 -1.95 -0.03 0.00 1.11 0.00 0.00 32.58 31.55 3lqc s HIS 150 CO 0.06 0.11 -0.11 -1.12 -0.85 0.00 0.00 174.74 172.83 3lqc s SER 151 N 0.11 1.41 0.00 1.40 0.01 -1.26 0.18 113.70 115.54 3lqc s SER 151 Ca 0.01 -0.71 0.00 0.00 1.31 0.00 0.00 55.95 56.56 3lqc s SER 151 Cb -0.13 -0.00 0.00 0.00 0.21 0.00 0.00 66.02 66.09 3lqc s SER 151 CO 0.02 -0.20 0.36 -2.65 0.41 0.00 0.00 173.24 171.18