#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gqg s GLU 2 N 0.00 3.35 0.08 1.45 0.41 -1.26 -5.03 118.70 117.69 3gqg s GLU 2 Ca 0.00 -0.64 -0.10 0.00 -0.41 0.00 0.00 54.97 53.82 3gqg s GLU 2 Cb 0.00 -2.99 -0.06 0.00 -1.78 0.00 0.00 34.13 29.31 3gqg s GLU 2 CO 0.00 -0.20 0.39 -1.58 -0.49 0.00 0.00 175.26 173.38 3gqg s TRP 3 N 1.47 3.58 0.44 1.61 0.52 -1.26 -5.09 118.94 120.21 3gqg s TRP 3 Ca 0.06 0.78 -0.03 0.00 0.02 0.00 0.00 56.10 56.92 3gqg s TRP 3 Cb -0.14 -2.15 -0.03 0.00 -1.15 0.00 0.00 33.47 30.00 3gqg s TRP 3 CO -0.04 0.52 0.70 0.95 0.02 0.00 0.00 176.95 179.11 3gqg s THR 4 N -1.39 4.91 0.23 2.01 -4.23 -1.26 -4.96 115.64 110.95 3gqg s THR 4 Ca 0.33 -0.06 -0.08 0.00 -1.18 0.00 0.00 61.69 60.69 3gqg s THR 4 Cb -0.14 -3.84 0.19 0.00 1.34 0.00 0.00 72.50 70.06 3gqg s THR 4 CO 0.18 -0.72 1.88 0.44 -0.54 0.00 0.00 174.62 175.86 3gqg h ASP 5 N 0.40 0.92 -0.74 3.99 3.32 -1.99 -1.26 116.42 121.06 3gqg h ASP 5 Ca -0.48 -0.01 0.05 0.00 0.02 0.00 0.00 57.03 56.61 3gqg h ASP 5 Cb 1.21 -0.22 -0.05 0.00 0.22 0.00 0.00 39.33 40.49 3gqg h ASP 5 CO 0.61 0.65 0.44 0.50 -1.72 0.00 0.00 179.24 179.72 3gqg h LYS 6 N 1.09 0.79 -0.39 3.56 1.63 -1.99 -0.40 116.57 120.86 3gqg h LYS 6 Ca 0.32 -0.05 -0.00 0.00 -0.85 0.00 0.00 60.65 60.07 3gqg h LYS 6 Cb -0.05 -0.18 -0.02 0.00 -0.60 0.00 0.00 32.23 31.38 3gqg h LYS 6 CO -0.09 0.53 0.22 0.93 -3.45 0.00 0.00 179.45 177.58 3gqg h GLU 7 N 0.82 0.53 -0.70 1.90 5.08 -1.75 0.83 114.58 121.29 3gqg h GLU 7 Ca 0.32 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 3gqg h GLU 7 Cb 0.15 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.25 3gqg h GLU 7 CO -0.16 0.42 0.37 0.00 -1.00 0.00 0.00 179.01 178.64 3gqg h ARG 8 N 0.50 0.97 -0.44 2.33 3.08 -0.51 -2.37 114.38 117.94 3gqg h ARG 8 Ca 0.14 -0.11 -0.08 0.00 0.07 0.00 0.00 59.98 60.00 3gqg h ARG 8 Cb 0.03 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 29.87 3gqg h ARG 8 CO -0.02 0.72 -0.05 0.77 -1.07 0.00 0.00 179.97 180.31 3gqg h SER 9 N 0.98 0.81 -0.03 7.04 0.02 -0.54 -0.15 113.55 121.68 3gqg h SER 9 Ca 0.25 -0.34 -0.00 0.00 -0.84 0.00 0.00 61.79 60.86 3gqg h SER 9 Cb 0.04 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.36 3gqg h SER 9 CO -0.04 0.95 0.01 0.40 -1.14 0.00 0.00 176.83 177.02 3gqg h ILE 10 N 0.64 1.05 -0.79 3.27 2.04 -0.60 -0.98 117.51 122.15 3gqg h ILE 10 Ca 0.12 -0.15 -0.00 0.00 1.00 0.00 0.00 64.86 65.82 3gqg h ILE 10 Cb 0.57 1.11 -0.04 0.00 -0.74 0.00 0.00 36.82 37.72 3gqg h ILE 10 CO 0.03 0.04 0.49 0.40 0.00 0.00 0.00 178.15 179.12 3gqg h ILE 11 N -0.02 1.22 -0.26 -0.67 1.08 -1.43 0.24 117.51 117.67 3gqg h ILE 11 Ca 0.01 -0.46 0.02 0.00 -0.39 0.00 0.00 64.86 64.05 3gqg h ILE 11 Cb 0.06 0.09 -0.03 0.00 -3.07 0.00 0.00 36.82 33.88 3gqg h ILE 11 CO -0.00 0.22 0.10 -1.28 -0.69 0.00 0.00 178.15 176.50 3gqg h SER 12 N 1.08 0.12 0.38 1.72 0.87 -0.75 -1.39 113.55 115.59 3gqg h SER 12 Ca 0.29 0.02 -0.02 0.00 -1.23 0.00 0.00 61.79 60.85 3gqg h SER 12 Cb -0.06 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.90 3gqg h SER 12 CO -0.06 0.10 -0.18 -0.78 -0.53 0.00 0.00 176.83 175.38 3gqg h ASP 13 N 0.22 -0.43 -0.53 6.23 3.58 -0.92 -1.72 116.42 122.84 3gqg h ASP 13 Ca 0.11 0.01 0.09 0.00 0.42 0.00 0.00 57.03 57.66 3gqg h ASP 13 Cb 0.07 0.11 -0.07 0.00 1.72 0.00 0.00 39.33 41.15 3gqg h ASP 13 CO -0.10 -0.30 0.11 0.40 -2.88 0.00 0.00 179.24 176.47 3gqg h ILE 14 N -0.52 0.70 0.00 2.25 2.04 -0.77 -2.05 117.51 119.16 3gqg h ILE 14 Ca -0.05 -0.09 -0.11 0.00 1.00 0.00 0.00 64.86 65.62 3gqg h ILE 14 Cb 0.40 0.43 -0.02 0.00 -0.74 0.00 0.00 36.82 36.89 3gqg h ILE 14 CO 0.09 0.05 -0.50 -0.26 0.00 0.00 0.00 178.15 177.52 3gqg h PHE 15 N 0.25 0.00 0.00 1.37 0.04 -1.20 -1.97 116.94 115.43 3gqg h PHE 15 Ca 0.27 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.04 3gqg h PHE 15 Cb 0.37 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.52 3gqg h PHE 15 CO -0.23 0.50 0.00 0.66 -0.60 0.00 0.00 178.31 178.64 3gqg h SER 16 N 0.00 0.00 -0.04 2.17 4.64 -0.81 -2.92 113.55 116.58 3gqg h SER 16 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3gqg h SER 16 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 3gqg h SER 16 CO 0.07 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.44 3gqg n HIS 17 N -2.90 0.03 -1.72 4.77 8.25 -0.82 -4.98 115.22 117.85 3gqg n HIS 17 Ca 0.02 -0.02 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 3gqg n HIS 17 Cb 0.37 -0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.45 3gqg n HIS 17 CO 0.00 0.00 0.00 1.41 0.64 0.00 0.00 176.34 178.39 3gqg s MET 18 N -1.46 4.14 -0.73 -0.41 0.00 -0.77 -4.95 119.30 115.12 3gqg s MET 18 Ca 0.21 2.57 -0.20 0.00 0.00 0.00 0.00 55.69 58.27 3gqg s MET 18 Cb 0.15 -3.90 0.11 0.00 0.00 0.00 0.00 34.83 31.19 3gqg s MET 18 CO 0.22 -0.89 0.93 0.34 0.00 0.00 0.00 175.02 175.63 3gqg s ASP 19 N 3.58 6.35 0.26 1.11 2.15 -1.26 -4.90 116.67 123.96 3gqg s ASP 19 Ca 0.84 -1.53 -0.01 0.00 0.43 0.00 0.00 52.55 52.28 3gqg s ASP 19 Cb -0.43 -2.37 0.33 0.00 -0.30 0.00 0.00 42.92 40.14 3gqg s ASP 19 CO 0.38 -1.19 1.71 1.88 -0.17 0.00 0.00 175.17 177.78 3gqg h TYR 20 N 9.14 0.73 0.00 -5.34 -1.99 -1.97 -1.55 116.97 115.99 3gqg h TYR 20 Ca -0.13 -0.14 0.00 0.00 2.00 0.00 0.00 58.73 60.46 3gqg h TYR 20 Cb 1.06 -0.18 0.00 0.00 2.00 0.00 0.00 36.73 39.60 3gqg h TYR 20 CO 1.00 0.78 0.00 -0.25 -0.00 0.00 0.00 178.16 179.69 3gqg n ASP 21 N -4.15 0.00 -0.12 3.88 8.00 -1.26 -1.77 116.55 121.13 3gqg n ASP 21 Ca 0.01 0.39 -0.26 0.00 0.71 0.00 0.00 54.79 55.64 3gqg n ASP 21 Cb 0.38 -0.46 -0.11 0.00 -0.02 0.00 0.00 41.12 40.91 3gqg n ASP 21 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 3gqg n ASP 22 N -1.46 1.91 -0.07 -2.24 2.03 -0.97 -4.49 116.55 111.25 3gqg n ASP 22 Ca 0.07 0.38 -0.14 0.00 0.52 0.00 0.00 54.79 55.62 3gqg n ASP 22 Cb 0.25 -0.90 -0.06 0.00 -0.72 0.00 0.00 41.12 39.70 3gqg n ASP 22 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 3gqg h ILE 23 N -1.00 1.32 0.27 5.18 1.08 -1.28 -3.09 117.51 119.99 3gqg h ILE 23 Ca -0.52 -1.50 0.00 0.00 -0.39 0.00 0.00 64.86 62.46 3gqg h ILE 23 Cb 1.45 1.76 -0.02 0.00 -3.07 0.00 0.00 36.82 36.95 3gqg h ILE 23 CO -0.31 0.46 -0.26 1.23 -0.69 0.00 0.00 178.15 178.58 3gqg h GLY 24 N 0.29 -0.58 1.13 5.37 0.00 -1.58 0.39 103.07 108.09 3gqg h GLY 24 Ca 0.03 0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.64 3gqg h GLY 24 CO 0.07 -0.24 0.50 -2.55 0.00 0.00 0.00 176.54 174.33 3gqg h PRO 25 N -0.55 1.15 -0.46 4.80 0.11 -1.74 -2.21 132.00 133.09 3gqg h PRO 25 Ca -0.01 -0.10 -0.08 0.00 0.11 0.00 0.00 66.00 65.92 3gqg h PRO 25 Cb 0.51 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.36 3gqg h PRO 25 CO -0.05 0.81 -0.01 0.87 -0.21 0.00 0.00 178.00 179.40 3gqg h LYS 26 N 1.17 0.82 -0.35 1.05 1.57 -1.30 0.52 116.57 120.05 3gqg h LYS 26 Ca 0.30 -0.27 -0.12 0.00 -1.87 0.00 0.00 60.65 58.70 3gqg h LYS 26 Cb -0.04 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.19 3gqg h LYS 26 CO -0.06 0.88 -0.24 0.00 -0.57 0.00 0.00 179.45 179.47 3gqg h ALA 27 N 0.91 0.50 -0.36 3.86 0.00 -0.09 -0.42 119.26 123.65 3gqg h ALA 27 Ca 0.13 -0.38 -0.16 0.00 0.00 0.00 0.00 54.91 54.50 3gqg h ALA 27 Cb 0.52 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 3gqg h ALA 27 CO 0.03 0.48 -0.40 1.25 0.00 0.00 0.00 179.25 180.60 3gqg h LEU 28 N 0.56 0.95 -0.46 0.00 5.85 -1.37 -0.60 115.31 120.24 3gqg h LEU 28 Ca 0.07 -0.44 0.01 0.00 0.84 0.00 0.00 57.88 58.36 3gqg h LEU 28 Cb 0.80 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 3gqg h LEU 28 CO 0.06 1.23 0.29 0.28 -0.34 0.00 0.00 178.44 179.97 3gqg h SER 29 N 0.72 0.49 -0.52 1.25 0.02 -0.79 -0.68 113.55 114.05 3gqg h SER 29 Ca 0.05 -0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 60.93 3gqg h SER 29 Cb 0.99 -0.11 -0.02 0.00 0.14 0.00 0.00 62.40 63.39 3gqg h SER 29 CO 0.10 0.35 0.08 -0.09 -1.14 0.00 0.00 176.83 176.13 3gqg h ARG 30 N 0.59 0.91 -0.47 3.45 2.43 -0.94 -2.38 114.38 117.98 3gqg h ARG 30 Ca 0.18 -0.22 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 3gqg h ARG 30 Cb -0.03 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.38 3gqg h ARG 30 CO -0.06 0.85 0.28 0.00 -1.51 0.00 0.00 179.97 179.53 3gqg h LEU 32 N 0.62 0.00 0.00 0.00 3.38 -0.83 0.50 115.31 118.98 3gqg h LEU 32 Ca 0.17 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.93 3gqg h LEU 32 Cb 0.00 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 3gqg h LEU 32 CO -0.03 0.10 -1.18 0.40 0.09 0.00 0.00 178.44 177.81 3gqg h ILE 33 N 0.00 0.82 -0.00 1.22 2.04 -1.13 -3.27 117.51 117.19 3gqg h ILE 33 Ca -0.00 -2.06 -0.11 0.00 1.00 0.00 0.00 64.86 63.69 3gqg h ILE 33 Cb 0.37 1.99 -0.02 0.00 -0.74 0.00 0.00 36.82 38.42 3gqg h ILE 33 CO 0.01 0.28 -0.51 0.58 0.00 0.00 0.00 178.15 178.51 3gqg h VAL 34 N -1.00 1.37 -2.04 1.67 2.07 -0.74 -3.36 116.25 114.22 3gqg h VAL 34 Ca -0.31 -1.77 -0.56 0.00 0.82 0.00 0.00 66.70 64.88 3gqg h VAL 34 Cb 1.22 1.95 -0.40 0.00 -1.52 0.00 0.00 31.29 32.54 3gqg h VAL 34 CO -0.19 0.51 -1.01 -1.22 0.02 0.00 0.00 177.57 175.67 3gqg n TYR 35 N -3.93 0.48 0.32 1.57 4.01 0.16 -4.99 117.16 114.79 3gqg n TYR 35 Ca -0.01 -3.70 0.06 0.00 -0.16 0.00 0.00 57.90 54.09 3gqg n TYR 35 Cb 0.53 -0.40 0.26 0.00 -0.31 0.00 0.00 39.34 39.42 3gqg n TYR 35 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3gqg n PRO 36 N 1.19 0.03 0.28 -0.72 -0.04 -1.23 -0.77 135.00 133.74 3gqg n PRO 36 Ca 0.23 0.37 0.18 0.00 -0.04 0.00 0.00 63.50 64.25 3gqg n PRO 36 Cb 0.52 -1.58 0.84 0.00 -0.04 0.00 0.00 33.50 33.24 3gqg n PRO 36 CO 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 175.50 175.57 3gqg h TRP 37 N 0.00 0.00 0.00 0.54 0.09 -1.90 -2.28 115.95 112.40 3gqg h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3gqg h TRP 37 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.42 3gqg h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 3gqg n THR 38 N -2.99 0.90 0.55 0.12 -2.24 0.05 -1.78 114.28 108.89 3gqg n THR 38 Ca -0.00 0.23 0.06 0.00 -2.27 0.00 0.00 64.05 62.06 3gqg n THR 38 Cb 0.22 -0.97 0.31 0.00 -2.10 0.00 0.00 70.33 67.78 3gqg n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3gqg n GLN 39 N -1.46 0.11 -0.37 -0.78 6.02 -0.86 -3.40 117.38 116.65 3gqg n GLN 39 Ca 0.04 0.21 0.31 0.00 -0.01 0.00 0.00 57.00 57.55 3gqg n GLN 39 Cb 0.16 -1.50 0.61 0.00 1.02 0.00 0.00 30.24 30.54 3gqg n GLN 39 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.06 175.96 3gqg h ARG 40 N 0.00 0.20 -0.63 -1.09 2.43 -1.57 -2.09 114.38 111.62 3gqg h ARG 40 Ca 0.00 -0.01 -0.23 0.00 -0.81 0.00 0.00 59.98 58.93 3gqg h ARG 40 Cb 0.16 -0.04 -0.14 0.00 -0.42 0.00 0.00 29.97 29.53 3gqg h ARG 40 CO 0.00 0.13 0.22 0.72 -1.51 0.00 0.00 179.97 179.54 3gqg n HIS 41 N -4.52 2.05 -2.03 2.20 8.25 -1.22 -4.50 115.22 115.45 3gqg n HIS 41 Ca 0.30 -1.35 0.03 0.00 -0.26 0.00 0.00 57.72 56.43 3gqg n HIS 41 Cb 1.17 -0.64 0.04 0.00 1.12 0.00 0.00 29.99 31.68 3gqg n HIS 41 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3gqg n PHE 42 N -0.59 0.00 -0.01 4.41 3.72 -0.78 -5.00 117.46 119.21 3gqg n PHE 42 Ca 0.40 -0.38 -0.01 0.00 -0.05 0.00 0.00 57.45 57.41 3gqg n PHE 42 Cb 1.29 -0.11 -0.01 0.00 -0.94 0.00 0.00 39.48 39.72 3gqg n PHE 42 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 3gqg h SER 43 N 0.39 -0.12 0.00 4.37 4.64 -1.79 -0.77 113.55 120.27 3gqg h SER 43 Ca -0.07 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 3gqg h SER 43 Cb 1.49 0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.63 3gqg h SER 43 CO 0.03 -0.02 0.00 0.61 -0.87 0.00 0.00 176.83 176.58 3gqg n GLY 44 N -1.02 -0.43 0.00 -0.77 0.00 -1.26 -3.50 105.19 98.20 3gqg n GLY 44 Ca -0.00 -0.04 0.06 0.00 0.00 0.00 0.00 46.02 46.04 3gqg n GLY 44 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3gqg n PHE 45 N -0.74 0.00 0.00 1.61 3.01 -0.29 -4.96 117.46 116.08 3gqg n PHE 45 Ca 0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.51 3gqg n PHE 45 Cb 0.02 -0.33 0.00 0.00 -0.01 0.00 0.00 39.48 39.16 3gqg n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3gqg n GLY 46 N -0.17 0.95 3.58 1.37 0.00 -1.23 -4.75 105.19 104.94 3gqg n GLY 46 Ca 0.06 -2.32 -0.42 0.00 0.00 0.00 0.00 46.02 43.34 3gqg n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3gqg s ASN 47 N 0.00 5.92 -0.41 1.61 3.84 -1.26 -4.90 114.94 119.74 3gqg s ASN 47 Ca 0.00 0.76 0.05 0.00 0.21 0.00 0.00 52.86 53.88 3gqg s ASN 47 Cb 0.00 -2.53 0.45 0.00 -0.55 0.00 0.00 41.25 38.61 3gqg s ASN 47 CO 0.00 -1.78 1.35 0.18 -2.79 0.00 0.00 177.10 174.06 3gqg n LEU 48 N 10.28 5.46 0.00 3.21 4.77 -1.26 -4.58 117.00 134.88 3gqg n LEU 48 Ca 0.18 -4.77 0.14 0.00 -0.03 0.00 0.00 56.01 51.54 3gqg n LEU 48 Cb 0.49 -0.50 0.84 0.00 -2.33 0.00 0.00 43.42 41.92 3gqg n LEU 48 CO 0.70 2.02 1.04 -1.22 -1.33 0.00 0.00 177.39 178.60 3gqg n TYR 49 N -0.69 0.00 -4.33 -1.77 4.02 -1.26 -4.78 117.16 108.35 3gqg n TYR 49 Ca 0.47 0.00 -0.26 0.00 -0.01 0.00 0.00 57.90 58.10 3gqg n TYR 49 Cb 0.83 0.00 -0.13 0.00 -0.02 0.00 0.00 39.34 40.02 3gqg n TYR 49 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 176.86 177.06 3gqg s ASN 50 N -1.90 2.85 0.15 7.72 3.84 -1.26 -5.04 114.94 121.30 3gqg s ASN 50 Ca 0.43 -0.71 -0.14 0.00 0.21 0.00 0.00 52.86 52.65 3gqg s ASN 50 Cb 0.20 -0.17 0.03 0.00 -0.55 0.00 0.00 41.25 40.75 3gqg s ASN 50 CO 0.33 0.11 1.68 0.00 -2.79 0.00 0.00 177.10 176.42 3gqg h ALA 51 N 4.01 0.64 0.00 1.71 0.00 -1.98 0.12 119.26 123.75 3gqg h ALA 51 Ca -0.48 -0.18 -0.10 0.00 0.00 0.00 0.00 54.91 54.15 3gqg h ALA 51 Cb 1.18 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 3gqg h ALA 51 CO 0.39 0.29 -0.48 0.93 0.00 0.00 0.00 179.25 180.38 3gqg h GLU 52 N 0.66 0.00 0.00 0.00 4.39 -1.98 -0.76 114.58 116.89 3gqg h GLU 52 Ca 0.16 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.78 3gqg h GLU 52 Cb 0.26 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 3gqg h GLU 52 CO -0.01 0.48 -0.36 0.00 -1.16 0.00 0.00 179.01 177.97 3gqg h ALA 53 N 1.52 0.83 0.06 3.43 0.00 -1.81 -1.60 119.26 121.69 3gqg h ALA 53 Ca -0.00 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.58 3gqg h ALA 53 Cb 0.91 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.64 3gqg h ALA 53 CO 0.06 0.45 -0.03 0.82 0.00 0.00 0.00 179.25 180.55 3gqg h ILE 54 N 0.00 1.21 0.00 0.00 2.04 -0.41 -3.21 117.51 117.14 3gqg h ILE 54 Ca -0.00 -1.55 -0.02 0.00 1.00 0.00 0.00 64.86 64.29 3gqg h ILE 54 Cb 1.12 2.14 -0.00 0.00 -0.74 0.00 0.00 36.82 39.33 3gqg h ILE 54 CO 0.05 0.35 -0.09 0.40 0.00 0.00 0.00 178.15 178.86 3gqg h ILE 55 N -0.85 0.78 -0.09 -0.67 2.04 -1.17 -1.95 117.51 115.60 3gqg h ILE 55 Ca -0.01 -0.34 0.00 0.00 1.00 0.00 0.00 64.86 65.52 3gqg h ILE 55 Cb 0.64 1.20 0.00 0.00 -0.74 0.00 0.00 36.82 37.92 3gqg h ILE 55 CO 0.01 0.09 0.00 0.61 0.00 0.00 0.00 178.15 178.86 3gqg n GLY 56 N -1.08 0.15 3.62 5.37 0.00 -0.60 -4.91 105.19 107.75 3gqg n GLY 56 Ca -0.02 -0.44 -0.41 0.00 0.00 0.00 0.00 46.02 45.15 3gqg n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3gqg s ASN 57 N -1.80 6.58 0.18 1.61 3.84 -0.74 -4.95 114.94 119.67 3gqg s ASN 57 Ca 0.35 0.68 0.05 0.00 0.21 0.00 0.00 52.86 54.15 3gqg s ASN 57 Cb 0.19 -2.34 0.06 0.00 -0.55 0.00 0.00 41.25 38.61 3gqg s ASN 57 CO 0.30 -0.40 1.42 0.00 -2.79 0.00 0.00 177.10 175.63 3gqg h ALA 58 N 7.94 0.61 -0.45 1.71 0.00 -1.91 -0.44 119.26 126.73 3gqg h ALA 58 Ca -0.26 -0.70 -0.06 0.00 0.00 0.00 0.00 54.91 53.88 3gqg h ALA 58 Cb 1.12 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 3gqg h ALA 58 CO 0.79 0.92 0.06 -0.91 0.00 0.00 0.00 179.25 180.10 3gqg h ASN 59 N 0.08 0.73 -0.31 0.00 2.35 -1.92 0.56 115.58 117.07 3gqg h ASN 59 Ca -0.03 -0.27 -0.01 0.00 -0.55 0.00 0.00 56.30 55.44 3gqg h ASN 59 Cb 1.43 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 39.59 3gqg h ASN 59 CO 0.12 0.82 0.17 0.58 -1.65 0.00 0.00 177.43 177.47 3gqg h VAL 60 N 0.62 1.13 -0.74 2.81 2.07 -1.84 -0.24 116.25 120.06 3gqg h VAL 60 Ca 0.14 -0.34 -0.05 0.00 0.82 0.00 0.00 66.70 67.27 3gqg h VAL 60 Cb 0.41 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 30.94 3gqg h VAL 60 CO 0.01 0.13 0.27 0.00 0.02 0.00 0.00 177.57 178.01 3gqg h ALA 61 N 1.04 1.08 -0.57 1.67 0.00 -0.83 -0.58 119.26 121.08 3gqg h ALA 61 Ca 0.11 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.72 3gqg h ALA 61 Cb 0.06 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3gqg h ALA 61 CO -0.02 0.64 -0.01 0.00 0.00 0.00 0.00 179.25 179.86 3gqg h ALA 62 N 1.21 0.89 0.00 0.00 0.00 0.36 -2.73 119.26 118.98 3gqg h ALA 62 Ca 0.25 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 3gqg h ALA 62 Cb 0.24 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3gqg h ALA 62 CO -0.02 0.65 -0.29 1.25 0.00 0.00 0.00 179.25 180.85 3gqg h HIS 63 N 0.92 0.00 -0.01 0.00 6.17 -0.56 -2.87 115.15 118.80 3gqg h HIS 63 Ca 0.16 0.00 -0.11 0.00 0.71 0.00 0.00 60.37 61.14 3gqg h HIS 63 Cb 0.56 0.00 -0.01 0.00 2.52 0.00 0.00 27.41 30.47 3gqg h HIS 63 CO 0.04 0.29 -0.50 0.78 0.71 0.00 0.00 177.93 179.24 3gqg h GLY 64 N 2.11 0.02 0.91 5.26 0.00 -0.81 -2.09 103.07 108.47 3gqg h GLY 64 Ca -0.00 -0.02 -0.14 0.00 0.00 0.00 0.00 47.33 47.17 3gqg h GLY 64 CO 0.04 0.02 -0.45 -2.22 0.00 0.00 0.00 176.54 173.93 3gqg h ILE 65 N 0.01 1.35 -0.10 2.60 2.04 -1.35 -1.44 117.51 120.61 3gqg h ILE 65 Ca -0.00 -1.72 0.02 0.00 1.00 0.00 0.00 64.86 64.16 3gqg h ILE 65 Cb 0.89 2.02 -0.02 0.00 -0.74 0.00 0.00 36.82 38.97 3gqg h ILE 65 CO 0.07 0.52 -0.05 0.50 0.00 0.00 0.00 178.15 179.19 3gqg h LYS 66 N 0.21 -0.04 -0.63 2.37 3.64 -1.47 -0.82 116.57 119.83 3gqg h LYS 66 Ca -0.01 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.37 3gqg h LYS 66 Cb 1.07 0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.86 3gqg h LYS 66 CO 0.10 -0.03 0.39 0.28 -2.27 0.00 0.00 179.45 177.92 3gqg h VAL 67 N -0.04 1.18 -0.61 2.00 2.07 -1.36 0.64 116.25 120.13 3gqg h VAL 67 Ca 0.06 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 67.18 3gqg h VAL 67 Cb 0.13 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.16 3gqg h VAL 67 CO -0.13 0.18 0.26 0.25 0.02 0.00 0.00 177.57 178.15 3gqg h LEU 68 N 0.85 0.79 -0.97 2.57 5.85 -0.95 -1.99 115.31 121.46 3gqg h LEU 68 Ca 0.23 -0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 3gqg h LEU 68 Cb -0.05 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 40.78 3gqg h LEU 68 CO -0.04 0.70 -0.06 0.45 -0.34 0.00 0.00 178.44 179.14 3gqg h HIS 69 N 0.86 0.00 0.00 1.25 3.86 -0.25 -2.29 115.15 118.58 3gqg h HIS 69 Ca 0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.42 3gqg h HIS 69 Cb 0.14 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.61 3gqg h HIS 69 CO 0.01 0.06 0.00 0.41 0.86 0.00 0.00 177.93 179.27 3gqg n GLY 70 N 0.37 -0.80 0.17 2.45 0.00 0.13 -1.51 105.19 106.00 3gqg n GLY 70 Ca 0.01 0.13 0.10 0.00 0.00 0.00 0.00 46.02 46.27 3gqg n GLY 70 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3gqg h LEU 71 N 0.00 0.00 -0.52 0.99 3.38 -1.49 -3.39 115.31 114.28 3gqg h LEU 71 Ca 0.00 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.01 3gqg h LEU 71 Cb 0.03 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 3gqg h LEU 71 CO 0.00 0.09 0.28 0.44 0.09 0.00 0.00 178.44 179.34 3gqg h ASP 72 N 0.00 0.43 -0.27 -0.43 3.32 -1.45 -1.44 116.42 116.58 3gqg h ASP 72 Ca -0.01 0.02 0.03 0.00 0.02 0.00 0.00 57.03 57.09 3gqg h ASP 72 Cb 1.08 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.55 3gqg h ASP 72 CO 0.01 0.29 0.18 0.08 -1.72 0.00 0.00 179.24 178.09 3gqg h ARG 73 N 0.55 0.24 -0.17 3.56 0.11 -1.75 -0.78 114.38 116.13 3gqg h ARG 73 Ca 0.22 -0.01 -0.18 0.00 0.10 0.00 0.00 59.98 60.11 3gqg h ARG 73 Cb 0.10 -0.05 -0.00 0.00 1.11 0.00 0.00 29.97 31.12 3gqg h ARG 73 CO -0.14 0.16 -0.61 0.78 0.10 0.00 0.00 179.97 180.26 3gqg h GLY 74 N 0.24 0.66 0.92 0.08 0.00 -1.52 -0.39 103.07 103.06 3gqg h GLY 74 Ca 0.11 -0.82 0.06 0.00 0.00 0.00 0.00 47.33 46.69 3gqg h GLY 74 CO -0.02 0.73 0.56 -2.08 0.00 0.00 0.00 176.54 175.73 3gqg h VAL 75 N 0.44 1.07 0.00 4.60 2.07 -0.57 -1.41 116.25 122.45 3gqg h VAL 75 Ca -0.01 -0.34 -0.04 0.00 0.82 0.00 0.00 66.70 67.14 3gqg h VAL 75 Cb 1.18 0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.95 3gqg h VAL 75 CO 0.12 0.18 -0.62 0.50 0.02 0.00 0.00 177.57 177.77 3gqg h LYS 76 N 0.98 0.00 -1.61 1.57 3.64 -1.24 -3.37 116.57 116.54 3gqg h LYS 76 Ca 0.37 0.00 -0.61 0.00 -1.27 0.00 0.00 60.65 59.13 3gqg h LYS 76 Cb 0.18 0.00 -0.40 0.00 -0.41 0.00 0.00 32.23 31.60 3gqg h LYS 76 CO -0.13 0.11 -0.52 0.09 -2.27 0.00 0.00 179.45 176.73 3gqg n ASN 77 N -2.94 5.02 0.20 4.20 3.02 -0.16 -4.90 115.26 119.71 3gqg n ASN 77 Ca 0.01 -3.73 0.05 0.00 -0.03 0.00 0.00 54.58 50.88 3gqg n ASN 77 Cb 0.61 -0.53 0.43 0.00 -0.61 0.00 0.00 39.78 39.68 3gqg n ASN 77 CO 0.00 0.00 0.00 -0.03 -2.62 0.00 0.00 177.26 174.61 3gqg h MET 78 N 2.65 0.00 -0.37 3.52 4.05 -1.58 -1.06 114.93 122.14 3gqg h MET 78 Ca 0.32 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.74 3gqg h MET 78 Cb 0.80 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.60 3gqg h MET 78 CO 0.91 0.31 0.00 -0.25 0.23 0.00 0.00 176.91 178.12 3gqg n ASP 79 N -3.92 3.31 -2.07 1.39 8.00 -1.26 -4.23 116.55 117.77 3gqg n ASP 79 Ca -0.02 -1.97 -0.07 0.00 0.71 0.00 0.00 54.79 53.44 3gqg n ASP 79 Cb 0.38 -0.24 0.06 0.00 -0.02 0.00 0.00 41.12 41.30 3gqg n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3gqg n ASN 80 N 1.40 2.74 -0.07 -2.24 5.15 -0.44 -4.93 115.26 116.87 3gqg n ASN 80 Ca 0.19 -2.90 -0.15 0.00 -0.60 0.00 0.00 54.58 51.13 3gqg n ASN 80 Cb 0.58 -0.41 -0.06 0.00 -0.53 0.00 0.00 39.78 39.37 3gqg n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3gqg h ILE 81 N 3.94 1.31 -0.38 -1.44 2.04 -1.63 -1.39 117.51 119.98 3gqg h ILE 81 Ca 0.05 -1.65 0.06 0.00 1.00 0.00 0.00 64.86 64.33 3gqg h ILE 81 Cb 1.42 1.80 -0.05 0.00 -0.74 0.00 0.00 36.82 39.24 3gqg h ILE 81 CO 0.36 0.52 0.04 0.00 0.00 0.00 0.00 178.15 179.07 3gqg h ALA 82 N 0.62 0.38 -0.59 1.87 0.00 -1.90 -1.64 119.26 118.00 3gqg h ALA 82 Ca 0.01 0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 3gqg h ALA 82 Cb 1.03 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 3gqg h ALA 82 CO 0.10 -0.36 0.17 0.00 0.00 0.00 0.00 179.25 179.16 3gqg h ALA 83 N 1.30 0.78 -0.88 0.00 0.00 -1.93 -2.42 119.26 116.11 3gqg h ALA 83 Ca 0.18 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3gqg h ALA 83 Cb 0.23 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 3gqg h ALA 83 CO -0.27 0.46 0.47 1.15 0.00 0.00 0.00 179.25 181.06 3gqg h THR 84 N 0.84 1.26 -0.02 0.00 2.02 -0.90 -2.61 112.91 113.50 3gqg h THR 84 Ca 0.19 -0.66 0.00 0.00 0.77 0.00 0.00 66.41 66.70 3gqg h THR 84 Cb 0.31 0.08 0.00 0.00 -1.74 0.00 0.00 68.15 66.81 3gqg h THR 84 CO -0.00 0.30 0.00 -1.22 0.37 0.00 0.00 175.52 174.96 3gqg n TYR 85 N -4.33 0.01 -0.31 3.16 4.01 -0.65 -4.28 117.16 114.77 3gqg n TYR 85 Ca 0.09 -0.01 0.05 0.00 -0.16 0.00 0.00 57.90 57.88 3gqg n TYR 85 Cb 0.11 0.00 0.21 0.00 -0.31 0.00 0.00 39.34 39.34 3gqg n TYR 85 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3gqg h ALA 86 N 4.24 1.30 -0.59 -0.72 0.00 -1.03 0.79 119.26 123.25 3gqg h ALA 86 Ca 0.00 0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 3gqg h ALA 86 Cb 0.37 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 3gqg h ALA 86 CO 0.00 0.07 -0.01 -0.44 0.00 0.00 0.00 179.25 178.86 3gqg h ASP 87 N 0.79 1.04 -0.36 0.00 3.32 -1.79 -1.64 116.42 117.77 3gqg h ASP 87 Ca 0.45 -0.31 -0.09 0.00 0.02 0.00 0.00 57.03 57.10 3gqg h ASP 87 Cb 0.50 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.75 3gqg h ASP 87 CO -0.29 1.10 -0.08 -0.07 -1.72 0.00 0.00 179.24 178.17 3gqg h LEU 88 N 0.95 0.77 -0.50 1.55 3.38 -1.53 -1.24 115.31 118.70 3gqg h LEU 88 Ca 0.17 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 3gqg h LEU 88 Cb 0.57 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 3gqg h LEU 88 CO 0.03 0.89 0.12 -1.28 0.09 0.00 0.00 178.44 178.30 3gqg h SER 89 N 0.72 0.76 0.17 -0.43 0.87 -0.70 -0.83 113.55 114.10 3gqg h SER 89 Ca 0.13 -0.23 -0.09 0.00 -1.23 0.00 0.00 61.79 60.36 3gqg h SER 89 Cb 0.56 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.31 3gqg h SER 89 CO 0.03 0.79 -0.33 0.74 -0.53 0.00 0.00 176.83 177.54 3gqg h THR 90 N 0.68 1.28 0.08 2.23 2.02 -0.75 -1.58 112.91 116.88 3gqg h THR 90 Ca 0.16 -1.32 -0.00 0.00 0.77 0.00 0.00 66.41 66.01 3gqg h THR 90 Cb 0.33 1.55 0.00 0.00 -1.74 0.00 0.00 68.15 68.29 3gqg h THR 90 CO 0.00 0.40 -0.04 0.25 0.37 0.00 0.00 175.52 176.50 3gqg h LEU 91 N 0.22 -0.10 -1.04 2.58 5.85 -1.00 -0.75 115.31 121.07 3gqg h LEU 91 Ca 0.03 -0.18 -0.05 0.00 0.84 0.00 0.00 57.88 58.51 3gqg h LEU 91 Cb 0.70 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.73 3gqg h LEU 91 CO 0.05 0.13 0.12 0.45 -0.34 0.00 0.00 178.44 178.84 3gqg h HIS 92 N -0.32 0.83 0.20 1.25 3.86 -0.94 -1.53 115.15 118.51 3gqg h HIS 92 Ca -0.01 -0.08 -0.01 0.00 -1.16 0.00 0.00 60.37 59.11 3gqg h HIS 92 Cb 0.27 -0.24 0.00 0.00 1.06 0.00 0.00 27.41 28.50 3gqg h HIS 92 CO -0.00 0.71 -0.10 1.03 0.86 0.00 0.00 177.93 180.43 3gqg h SER 93 N 0.78 -0.23 0.20 2.45 0.87 -1.30 0.23 113.55 116.55 3gqg h SER 93 Ca 0.17 -0.30 -0.02 0.00 -1.23 0.00 0.00 61.79 60.40 3gqg h SER 93 Cb 0.30 0.06 -0.00 0.00 -0.44 0.00 0.00 62.40 62.32 3gqg h SER 93 CO 0.00 0.28 -1.82 -0.62 -0.53 0.00 0.00 176.83 174.14 3gqg n GLU 94 N -4.98 0.65 -0.11 2.24 1.02 -0.29 -3.16 120.64 116.02 3gqg n GLU 94 Ca -0.08 -0.12 -0.25 0.00 -0.02 0.00 0.00 57.16 56.69 3gqg n GLU 94 Cb 0.26 -1.58 -0.11 0.00 -0.02 0.00 0.00 31.44 29.99 3gqg n GLU 94 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3gqg n LYS 95 N -2.38 0.60 -0.01 3.49 4.76 -0.65 -4.73 118.16 119.24 3gqg n LYS 95 Ca -0.05 0.40 0.09 0.00 -2.87 0.00 0.00 58.31 55.88 3gqg n LYS 95 Cb 0.61 -1.63 -0.14 0.00 -1.84 0.00 0.00 35.03 32.03 3gqg n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 3gqg n LEU 96 N -4.22 0.04 -2.86 -0.35 4.77 -0.77 -5.01 117.00 108.61 3gqg n LEU 96 Ca -0.42 -0.02 -0.21 0.00 -0.03 0.00 0.00 56.01 55.32 3gqg n LEU 96 Cb 0.81 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.92 3gqg n LEU 96 CO 0.15 0.01 -0.09 1.41 -1.33 0.00 0.00 177.39 177.54 3gqg n HIS 97 N -2.11 -1.66 -2.32 -1.77 8.25 -0.07 -4.95 115.22 110.60 3gqg n HIS 97 Ca -0.03 0.34 -0.43 0.00 -0.26 0.00 0.00 57.72 57.35 3gqg n HIS 97 Cb 0.47 -4.07 -0.02 0.00 1.12 0.00 0.00 29.99 27.49 3gqg n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3gqg s VAL 98 N -3.07 4.10 -0.02 1.59 1.01 -0.41 -4.98 120.40 118.61 3gqg s VAL 98 Ca 0.21 1.33 -0.32 0.00 0.00 0.00 0.00 61.98 63.21 3gqg s VAL 98 Cb -0.10 -3.86 -0.10 0.00 0.00 0.00 0.00 36.38 32.32 3gqg s VAL 98 CO 0.26 -0.11 1.95 -0.67 0.00 0.00 0.00 175.10 176.53 3gqg n ASP 99 N 6.67 3.87 0.16 3.32 -0.08 -1.26 -4.72 116.55 124.51 3gqg n ASP 99 Ca 0.15 0.91 0.13 0.00 -1.51 0.00 0.00 54.79 54.47 3gqg n ASP 99 Cb 0.44 -1.47 0.56 0.00 2.34 0.00 0.00 41.12 42.99 3gqg n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 3gqg h PRO 100 N 10.18 0.00 0.00 -0.67 0.11 -1.96 -0.68 132.00 138.99 3gqg h PRO 100 Ca -0.49 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 3gqg h PRO 100 Cb 1.25 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.36 3gqg h PRO 100 CO 0.94 0.00 -0.09 0.22 -0.21 0.00 0.00 178.00 178.86 3gqg h ASP 101 N 0.00 0.00 0.26 -2.05 3.58 -2.00 -0.85 116.42 115.36 3gqg h ASP 101 Ca 0.00 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.43 3gqg h ASP 101 Cb 0.31 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.36 3gqg h ASP 101 CO 0.00 0.09 -0.11 0.78 -2.88 0.00 0.00 179.24 177.13 3gqg h ASN 102 N 0.00 0.00 -0.48 2.28 -0.26 -1.49 -2.07 115.58 113.56 3gqg h ASN 102 Ca -0.00 0.00 -0.09 0.00 -0.56 0.00 0.00 56.30 55.65 3gqg h ASN 102 Cb 0.27 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.51 3gqg h ASN 102 CO 0.01 0.11 -0.02 -0.26 -1.06 0.00 0.00 177.43 176.20 3gqg h PHE 103 N 0.00 0.99 -0.63 1.19 0.04 -1.30 -0.39 116.94 116.84 3gqg h PHE 103 Ca -0.00 -0.16 -0.08 0.00 2.80 0.00 0.00 57.97 60.53 3gqg h PHE 103 Cb 0.27 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 38.13 3gqg h PHE 103 CO 0.00 0.91 0.09 0.87 -0.60 0.00 0.00 178.31 179.58 3gqg h LYS 104 N 0.84 1.06 -0.10 1.51 1.57 -1.45 -0.35 116.57 119.65 3gqg h LYS 104 Ca 0.15 -0.29 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 3gqg h LYS 104 Cb 0.53 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 3gqg h LYS 104 CO 0.03 0.99 -0.04 -0.07 -0.57 0.00 0.00 179.45 179.79 3gqg h LEU 105 N 0.97 0.21 -0.61 2.94 3.38 -1.28 0.13 115.31 121.04 3gqg h LEU 105 Ca 0.19 -0.39 0.02 0.00 0.09 0.00 0.00 57.88 57.78 3gqg h LEU 105 Cb 0.45 -0.06 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 3gqg h LEU 105 CO 0.01 0.56 0.39 0.25 0.09 0.00 0.00 178.44 179.74 3gqg h LEU 106 N -0.14 0.66 -0.78 1.67 5.85 -1.05 -1.86 115.31 119.66 3gqg h LEU 106 Ca 0.02 -0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.84 3gqg h LEU 106 Cb 0.47 -0.15 -0.08 0.00 0.37 0.00 0.00 40.66 41.27 3gqg h LEU 106 CO 0.01 0.47 0.41 0.28 -0.34 0.00 0.00 178.44 179.27 3gqg h SER 107 N 0.79 0.54 0.27 1.25 0.02 -0.68 0.14 113.55 115.87 3gqg h SER 107 Ca 0.24 0.06 -0.05 0.00 -0.84 0.00 0.00 61.79 61.20 3gqg h SER 107 Cb -0.04 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 3gqg h SER 107 CO -0.08 0.29 -0.23 0.44 -1.14 0.00 0.00 176.83 176.11 3gqg h ASP 108 N 0.66 0.00 -0.14 3.07 3.32 -0.29 -1.28 116.42 121.77 3gqg h ASP 108 Ca 0.39 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 57.32 3gqg h ASP 108 Cb 0.43 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.99 3gqg h ASP 108 CO -0.29 0.23 -0.37 0.00 -1.72 0.00 0.00 179.24 177.10 3gqg h ILE 110 N 0.10 1.10 -0.59 0.00 2.04 -0.75 0.35 117.51 119.76 3gqg h ILE 110 Ca -0.01 -0.28 0.10 0.00 1.00 0.00 0.00 64.86 65.68 3gqg h ILE 110 Cb 0.99 0.22 -0.08 0.00 -0.74 0.00 0.00 36.82 37.21 3gqg h ILE 110 CO 0.08 0.15 0.16 0.74 0.00 0.00 0.00 178.15 179.28 3gqg h THR 111 N 0.80 0.70 -0.40 -0.27 2.02 -1.13 0.15 112.91 114.78 3gqg h THR 111 Ca 0.26 -0.11 -0.15 0.00 0.77 0.00 0.00 66.41 67.18 3gqg h THR 111 Cb 0.00 0.36 -0.01 0.00 -1.74 0.00 0.00 68.15 66.76 3gqg h THR 111 CO -0.10 0.06 -0.36 0.40 0.37 0.00 0.00 175.52 175.89 3gqg h ILE 112 N 0.31 1.27 -0.44 3.11 2.04 -0.71 0.33 117.51 123.42 3gqg h ILE 112 Ca 0.30 -1.53 -0.11 0.00 1.00 0.00 0.00 64.86 64.52 3gqg h ILE 112 Cb 0.42 1.34 -0.01 0.00 -0.74 0.00 0.00 36.82 37.83 3gqg h ILE 112 CO -0.36 0.51 -0.16 0.58 0.00 0.00 0.00 178.15 178.73 3gqg h VAL 113 N 0.78 1.27 -0.70 1.67 2.07 -0.67 -1.73 116.25 118.94 3gqg h VAL 113 Ca 0.07 -1.30 -0.02 0.00 0.82 0.00 0.00 66.70 66.27 3gqg h VAL 113 Cb 0.95 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.86 3gqg h VAL 113 CO 0.09 0.44 0.35 0.25 0.02 0.00 0.00 177.57 178.73 3gqg h LEU 114 N 0.73 0.90 -1.35 2.57 5.85 -0.54 -1.75 115.31 121.72 3gqg h LEU 114 Ca 0.11 -0.12 0.05 0.00 0.84 0.00 0.00 57.88 58.76 3gqg h LEU 114 Cb 0.72 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.47 3gqg h LEU 114 CO 0.05 0.77 0.48 0.00 -0.34 0.00 0.00 178.44 179.40 3gqg h ALA 115 N 1.17 1.65 -0.22 1.25 0.00 -0.06 -0.73 119.26 122.32 3gqg h ALA 115 Ca 0.24 -0.03 -0.20 0.00 0.00 0.00 0.00 54.91 54.93 3gqg h ALA 115 Cb 0.09 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.67 3gqg h ALA 115 CO -0.03 0.25 -0.64 0.00 0.00 0.00 0.00 179.25 178.83 3gqg h ALA 116 N 1.59 0.43 -0.37 0.00 0.00 -0.96 -0.96 119.26 118.99 3gqg h ALA 116 Ca 0.31 -0.55 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 3gqg h ALA 116 Cb 0.18 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3gqg h ALA 116 CO -0.10 0.69 0.01 -0.22 0.00 0.00 0.00 179.25 179.62 3gqg h LYS 117 N 0.59 0.64 0.00 0.00 1.63 -0.91 -3.27 116.57 115.26 3gqg h LYS 117 Ca -0.01 -0.20 0.00 0.00 -0.85 0.00 0.00 60.65 59.58 3gqg h LYS 117 Cb 1.25 -0.06 0.00 0.00 -0.60 0.00 0.00 32.23 32.82 3gqg h LYS 117 CO 0.14 0.75 -0.08 0.52 -3.45 0.00 0.00 179.45 177.33 3gqg h MET 118 N 0.46 0.00 0.00 1.90 2.86 -1.16 -3.48 114.93 115.52 3gqg h MET 118 Ca 0.10 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.74 3gqg h MET 118 Cb 0.45 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.11 3gqg h MET 118 CO 0.02 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.40 3gqg n GLY 119 N 1.15 3.90 0.23 8.32 0.00 -0.37 -2.46 105.19 115.96 3gqg n GLY 119 Ca 0.04 0.20 0.12 0.00 0.00 0.00 0.00 46.02 46.38 3gqg n GLY 119 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 3gqg h HIS 120 N 0.00 0.00 0.00 1.61 3.86 -1.93 -2.62 115.15 116.07 3gqg h HIS 120 Ca 0.00 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 3gqg h HIS 120 Cb 0.00 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.47 3gqg h HIS 120 CO 0.00 0.04 -0.03 0.00 0.86 0.00 0.00 177.93 178.80 3gqg h ALA 121 N 1.96 1.02 0.00 2.45 0.00 -1.88 -3.34 119.26 119.46 3gqg h ALA 121 Ca -0.00 -0.03 -0.68 0.00 0.00 0.00 0.00 54.91 54.21 3gqg h ALA 121 Cb 0.92 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.71 3gqg h ALA 121 CO 0.00 0.04 3.37 0.34 0.00 0.00 0.00 179.25 183.00 3gqg n PHE 122 N -3.15 2.90 -1.04 0.00 7.35 -0.99 -4.86 117.46 117.67 3gqg n PHE 122 Ca 0.00 -2.92 -0.29 0.00 -0.76 0.00 0.00 57.45 53.47 3gqg n PHE 122 Cb 0.29 -2.45 0.22 0.00 0.35 0.00 0.00 39.48 37.89 3gqg n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gqg s THR 123 N 2.88 1.75 0.18 -2.13 -4.23 -1.26 -4.66 115.64 108.18 3gqg s THR 123 Ca 0.57 0.00 -0.13 0.00 -1.18 0.00 0.00 61.69 60.94 3gqg s THR 123 Cb 0.15 -2.44 0.07 0.00 1.34 0.00 0.00 72.50 71.63 3gqg s THR 123 CO -0.06 0.00 1.82 0.00 -0.54 0.00 0.00 174.62 175.83 3gqg h ALA 124 N -2.39 0.67 -0.37 3.99 0.00 -1.94 0.13 119.26 119.34 3gqg h ALA 124 Ca -0.50 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.30 3gqg h ALA 124 Cb 1.31 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 3gqg h ALA 124 CO 0.44 0.03 -0.20 1.49 0.00 0.00 0.00 179.25 181.01 3gqg h GLU 125 N 0.63 0.70 -0.24 0.00 4.81 -1.98 -1.26 114.58 117.25 3gqg h GLU 125 Ca 0.21 -0.26 -0.03 0.00 -0.13 0.00 0.00 59.36 59.14 3gqg h GLU 125 Cb 0.01 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.34 3gqg h GLU 125 CO -0.09 0.85 0.01 1.15 -0.73 0.00 0.00 179.01 180.20 3gqg h THR 126 N 0.62 1.25 -0.35 0.32 2.02 -1.69 -2.11 112.91 112.96 3gqg h THR 126 Ca 0.09 -0.85 -0.02 0.00 0.77 0.00 0.00 66.41 66.40 3gqg h THR 126 Cb 0.68 1.34 -0.02 0.00 -1.74 0.00 0.00 68.15 68.41 3gqg h THR 126 CO 0.05 0.27 0.13 -0.61 0.37 0.00 0.00 175.52 175.72 3gqg h GLN 127 N 0.19 0.50 -0.16 6.66 4.15 -0.69 -0.86 115.11 124.92 3gqg h GLN 127 Ca 0.07 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 59.41 3gqg h GLN 127 Cb 0.38 -0.09 -0.01 0.00 0.21 0.00 0.00 27.48 27.97 3gqg h GLN 127 CO 0.01 0.43 0.03 0.78 -1.93 0.00 0.00 178.83 178.15 3gqg h GLY 128 N 0.67 0.28 0.91 2.39 0.00 -0.91 -0.69 103.07 105.72 3gqg h GLY 128 Ca 0.12 -0.19 -0.02 0.00 0.00 0.00 0.00 47.33 47.25 3gqg h GLY 128 CO -0.01 0.17 0.10 0.00 0.00 0.00 0.00 176.54 176.81 3gqg h ALA 129 N 0.81 0.36 -0.48 3.60 0.00 -1.08 -0.57 119.26 121.91 3gqg h ALA 129 Ca 0.05 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 3gqg h ALA 129 Cb 0.30 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3gqg h ALA 129 CO 0.00 -0.03 0.23 0.35 0.00 0.00 0.00 179.25 179.81 3gqg h PHE 130 N 0.29 0.68 -0.09 0.00 3.57 -1.14 -1.13 116.94 119.12 3gqg h PHE 130 Ca 0.09 -0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.49 3gqg h PHE 130 Cb 0.20 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 3gqg h PHE 130 CO -0.00 0.54 -0.24 1.96 -2.23 0.00 0.00 178.31 178.34 3gqg h GLN 131 N 0.63 0.16 -0.31 1.11 4.20 -1.06 -2.14 115.11 117.70 3gqg h GLN 131 Ca 0.16 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.80 3gqg h GLN 131 Cb 0.11 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.86 3gqg h GLN 131 CO -0.02 0.40 0.11 -0.22 -0.67 0.00 0.00 178.83 178.42 3gqg h LYS 132 N 0.15 0.48 0.13 1.46 3.64 -0.52 0.18 116.57 122.08 3gqg h LYS 132 Ca 0.02 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 3gqg h LYS 132 Cb 0.52 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.25 3gqg h LYS 132 CO 0.04 0.51 -0.13 0.35 -2.27 0.00 0.00 179.45 177.95 3gqg h PHE 133 N 0.35 -0.33 -0.52 1.91 3.57 -1.00 -1.76 116.94 119.16 3gqg h PHE 133 Ca 0.10 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.58 3gqg h PHE 133 Cb 0.23 0.13 -0.03 0.00 2.79 0.00 0.00 35.95 39.07 3gqg h PHE 133 CO 0.00 -0.20 0.23 -0.07 -2.23 0.00 0.00 178.31 176.04 3gqg h LEU 134 N -0.28 0.66 -0.55 0.59 3.38 -1.26 -1.33 115.31 116.52 3gqg h LEU 134 Ca 0.00 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 57.93 3gqg h LEU 134 Cb 0.27 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.81 3gqg h LEU 134 CO -0.04 0.58 0.33 0.00 0.09 0.00 0.00 178.44 179.41 3gqg h ALA 135 N 1.52 0.71 -0.52 1.53 0.00 -0.52 0.59 119.26 122.58 3gqg h ALA 135 Ca 0.18 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.96 3gqg h ALA 135 Cb 0.11 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 3gqg h ALA 135 CO -0.02 0.04 -0.14 0.28 0.00 0.00 0.00 179.25 179.41 3gqg h VAL 136 N 0.65 1.27 -0.32 0.00 2.07 -0.89 -0.60 116.25 118.42 3gqg h VAL 136 Ca 0.22 -1.30 -0.12 0.00 0.82 0.00 0.00 66.70 66.33 3gqg h VAL 136 Cb 0.04 1.02 -0.01 0.00 -1.52 0.00 0.00 31.29 30.82 3gqg h VAL 136 CO -0.11 0.45 -0.28 0.58 0.02 0.00 0.00 177.57 178.24 3gqg h VAL 137 N 0.88 1.28 -0.52 2.57 2.07 -0.54 -1.66 116.25 120.32 3gqg h VAL 137 Ca 0.13 -1.38 -0.08 0.00 0.82 0.00 0.00 66.70 66.19 3gqg h VAL 137 Cb 0.71 1.33 -0.02 0.00 -1.52 0.00 0.00 31.29 31.79 3gqg h VAL 137 CO 0.05 0.45 -0.01 0.58 0.02 0.00 0.00 177.57 178.67 3gqg h VAL 138 N 0.56 1.25 -0.73 2.57 2.07 0.40 -1.27 116.25 121.10 3gqg h VAL 138 Ca 0.07 -1.07 0.02 0.00 0.82 0.00 0.00 66.70 66.54 3gqg h VAL 138 Cb 0.76 0.86 -0.04 0.00 -1.52 0.00 0.00 31.29 31.35 3gqg h VAL 138 CO 0.06 0.38 0.47 -1.28 0.02 0.00 0.00 177.57 177.22 3gqg h SER 139 N 0.82 0.79 -0.66 0.57 0.87 -0.79 -2.31 113.55 112.84 3gqg h SER 139 Ca 0.15 -0.01 -0.05 0.00 -1.23 0.00 0.00 61.79 60.66 3gqg h SER 139 Cb 0.50 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.25 3gqg h SER 139 CO 0.02 0.56 0.23 0.00 -0.53 0.00 0.00 176.83 177.12 3gqg h ALA 140 N 1.29 0.86 0.00 6.23 0.00 -0.90 -1.65 119.26 125.10 3gqg h ALA 140 Ca 0.28 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 3gqg h ALA 140 Cb -0.04 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 3gqg h ALA 140 CO -0.09 0.51 -0.17 -0.07 0.00 0.00 0.00 179.25 179.44 3gqg h LEU 141 N 0.95 0.00 -1.83 0.00 3.38 -0.98 -2.56 115.31 114.27 3gqg h LEU 141 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 3gqg h LEU 141 Cb 0.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.00 3gqg h LEU 141 CO -0.01 0.17 -0.01 0.61 0.09 0.00 0.00 178.44 179.29 3gqg n GLY 142 N -0.07 0.89 0.22 0.83 0.00 -0.89 -4.43 105.19 101.74 3gqg n GLY 142 Ca -0.00 -0.67 -0.07 0.00 0.00 0.00 0.00 46.02 45.28 3gqg n GLY 142 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3gqg h LYS 143 N 4.46 0.51 -0.79 1.61 3.64 -0.88 -3.10 116.57 122.03 3gqg h LYS 143 Ca 0.00 -0.29 -0.06 0.00 -1.27 0.00 0.00 60.65 59.04 3gqg h LYS 143 Cb 0.95 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.75 3gqg h LYS 143 CO 0.00 0.88 0.07 1.04 -2.27 0.00 0.00 179.45 179.17 3gqg n GLN 144 N -3.99 3.15 -2.92 1.90 1.13 -1.26 -4.84 117.38 110.55 3gqg n GLN 144 Ca -0.02 -1.95 -0.42 0.00 -1.94 0.00 0.00 57.00 52.67 3gqg n GLN 144 Cb 0.55 -1.94 -0.05 0.00 0.11 0.00 0.00 30.24 28.92 3gqg n GLN 144 CO 0.00 0.00 0.00 0.71 -1.44 0.00 0.00 177.06 176.33 3gqg s TYR 145 N -2.09 3.23 0.00 1.08 1.51 -1.17 -4.71 117.35 115.19 3gqg s TYR 145 Ca 0.34 0.92 0.00 0.00 -1.01 0.00 0.00 57.07 57.33 3gqg s TYR 145 Cb 0.27 -3.18 0.00 0.00 -0.11 0.00 0.00 41.96 38.93 3gqg s TYR 145 CO 0.09 -0.52 0.20 0.72 -1.11 0.00 0.00 175.55 174.93