#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 2.73 -0.09 1.45 0.41 -1.26 -5.04 118.70 116.89 3gqg s GLU 2 Ca 0.00 -1.08 -0.06 0.00 -0.41 0.00 0.00 54.97 53.42 3gqg s GLU 2 Cb 0.00 -3.24 -0.04 0.00 -1.78 0.00 0.00 34.13 29.07 3gqg s GLU 2 CO 0.00 -0.53 0.14 -1.58 -0.49 0.00 0.00 175.26 172.80 3gqg s TRP 3 N 1.36 3.56 0.45 1.61 0.52 -1.26 -5.09 118.94 120.09 3gqg s TRP 3 Ca -0.01 0.47 -0.05 0.00 0.02 0.00 0.00 56.10 56.52 3gqg s TRP 3 Cb -0.18 -1.90 -0.04 0.00 -1.15 0.00 0.00 33.47 30.19 3gqg s TRP 3 CO -0.00 0.70 0.75 0.95 0.02 0.00 0.00 176.95 179.37 3gqg s THR 4 N -1.09 4.92 0.30 2.01 -4.23 -1.26 -4.95 115.64 111.33 3gqg s THR 4 Ca 0.18 0.19 -0.01 0.00 -1.18 0.00 0.00 61.69 60.87 3gqg s THR 4 Cb -0.12 -3.84 0.27 0.00 1.34 0.00 0.00 72.50 70.15 3gqg s THR 4 CO 0.07 -0.76 1.94 0.44 -0.54 0.00 0.00 174.62 175.77 3gqg h ASP 5 N 0.46 0.93 -0.16 3.99 3.32 -1.99 -1.81 116.42 121.17 3gqg h ASP 5 Ca -0.47 -0.01 -0.13 0.00 0.02 0.00 0.00 57.03 56.44 3gqg h ASP 5 Cb 1.20 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.53 3gqg h ASP 5 CO 0.62 0.64 -0.33 0.50 -1.72 0.00 0.00 179.24 178.96 3gqg h LYS 6 N 1.08 0.66 -0.51 3.56 1.63 -1.99 -0.54 116.57 120.47 3gqg h LYS 6 Ca 0.34 -0.30 0.01 0.00 -0.85 0.00 0.00 60.65 59.85 3gqg h LYS 6 Cb 0.02 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 31.61 3gqg h LYS 6 CO -0.10 0.90 0.33 0.93 -3.45 0.00 0.00 179.45 178.06 3gqg h GLU 7 N 0.56 0.66 -1.00 1.90 5.08 -1.81 -1.04 114.58 118.93 3gqg h GLU 7 Ca 0.06 -0.04 0.11 0.00 -1.00 0.00 0.00 59.36 58.49 3gqg h GLU 7 Cb 0.83 -0.15 -0.08 0.00 0.50 0.00 0.00 28.75 29.85 3gqg h GLU 7 CO 0.07 0.43 0.63 0.00 -1.00 0.00 0.00 179.01 179.15 3gqg h ARG 8 N 0.68 0.99 -0.08 2.33 3.08 -0.83 -1.54 114.38 119.01 3gqg h ARG 8 Ca 0.19 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.17 3gqg h ARG 8 Cb -0.06 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 29.77 3gqg h ARG 8 CO -0.05 0.65 0.00 0.77 -1.07 0.00 0.00 179.97 180.27 3gqg h SER 9 N 1.02 0.14 -0.68 7.04 0.02 -0.51 -1.70 113.55 118.87 3gqg h SER 9 Ca 0.48 -0.30 0.02 0.00 -0.84 0.00 0.00 61.79 61.15 3gqg h SER 9 Cb 0.44 -0.04 -0.04 0.00 0.14 0.00 0.00 62.40 62.90 3gqg h SER 9 CO -0.24 0.41 0.44 0.40 -1.14 0.00 0.00 176.83 176.69 3gqg h ILE 10 N -0.13 1.12 -0.63 3.27 2.04 -0.89 -0.12 117.51 122.17 3gqg h ILE 10 Ca 0.02 -0.30 -0.06 0.00 1.00 0.00 0.00 64.86 65.52 3gqg h ILE 10 Cb 0.33 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 36.57 3gqg h ILE 10 CO 0.00 0.16 0.15 0.40 0.00 0.00 0.00 178.15 178.86 3gqg h ILE 11 N 0.87 1.25 -0.47 -0.67 1.08 -1.16 0.15 117.51 118.56 3gqg h ILE 11 Ca 0.26 -0.93 -0.02 0.00 -0.39 0.00 0.00 64.86 63.79 3gqg h ILE 11 Cb -0.03 0.65 -0.02 0.00 -3.07 0.00 0.00 36.82 34.35 3gqg h ILE 11 CO -0.09 0.35 0.22 -1.28 -0.69 0.00 0.00 178.15 176.66 3gqg h SER 12 N 0.93 0.62 0.61 1.72 0.87 -0.96 -1.27 113.55 116.07 3gqg h SER 12 Ca 0.20 -0.13 -0.03 0.00 -1.23 0.00 0.00 61.79 60.59 3gqg h SER 12 Cb 0.36 -0.16 0.01 0.00 -0.44 0.00 0.00 62.40 62.17 3gqg h SER 12 CO 0.00 0.58 -0.29 -0.78 -0.53 0.00 0.00 176.83 175.80 3gqg h ASP 13 N 0.61 -0.70 -0.35 6.23 1.82 -0.67 0.01 116.42 123.37 3gqg h ASP 13 Ca 0.16 0.01 0.06 0.00 -0.39 0.00 0.00 57.03 56.88 3gqg h ASP 13 Cb 0.13 0.18 -0.06 0.00 0.68 0.00 0.00 39.33 40.26 3gqg h ASP 13 CO -0.02 -0.48 0.01 0.40 -1.61 0.00 0.00 179.24 177.54 3gqg h ILE 14 N -0.85 0.75 0.00 2.25 2.04 -0.60 -2.65 117.51 118.44 3gqg h ILE 14 Ca -0.08 -0.04 -0.04 0.00 1.00 0.00 0.00 64.86 65.70 3gqg h ILE 14 Cb 0.64 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 37.35 3gqg h ILE 14 CO 0.14 0.02 -0.19 -0.26 0.00 0.00 0.00 178.15 177.86 3gqg h PHE 15 N 0.11 0.00 0.00 1.37 0.04 -1.11 -1.37 116.94 115.99 3gqg h PHE 15 Ca 0.17 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.94 3gqg h PHE 15 Cb 0.23 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.38 3gqg h PHE 15 CO -0.24 0.19 -0.02 0.66 -0.60 0.00 0.00 178.31 178.30 3gqg h SER 16 N 0.00 0.00 -0.24 2.17 4.64 -0.66 -3.08 113.55 116.39 3gqg h SER 16 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3gqg h SER 16 Cb 0.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 3gqg h SER 16 CO 0.02 0.02 0.00 1.41 -0.87 0.00 0.00 176.83 177.42 3gqg n HIS 17 N -3.12 0.31 -2.26 4.77 8.25 -1.01 -5.01 115.22 117.15 3gqg n HIS 17 Ca 0.02 -0.31 -0.42 0.00 -0.26 0.00 0.00 57.72 56.74 3gqg n HIS 17 Cb 0.38 -0.02 -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 -0.99 4.35 -0.75 -0.41 0.00 -0.55 -4.97 119.30 115.99 3gqg s MET 18 Ca 0.21 1.97 -0.19 0.00 0.00 0.00 0.00 55.69 57.67 3gqg s MET 18 Cb 0.12 -3.31 0.12 0.00 0.00 0.00 0.00 34.83 31.76 3gqg s MET 18 CO 0.16 -0.39 0.91 0.34 0.00 0.00 0.00 175.02 176.04 3gqg s ASP 19 N 1.16 6.39 0.35 1.11 -1.08 -1.26 -4.88 116.67 118.46 3gqg s ASP 19 Ca 0.63 -1.68 0.09 0.00 -0.52 0.00 0.00 52.55 51.06 3gqg s ASP 19 Cb -0.34 -2.35 0.66 0.00 -1.46 0.00 0.00 42.92 39.42 3gqg s ASP 19 CO 0.30 -1.12 1.83 1.88 0.52 0.00 0.00 175.17 178.58 3gqg h TYR 20 N 9.00 0.25 0.00 -5.34 -1.99 -1.97 -0.07 116.97 116.85 3gqg h TYR 20 Ca -0.10 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.59 3gqg h TYR 20 Cb 1.06 -0.06 0.00 0.00 2.00 0.00 0.00 36.73 39.72 3gqg h TYR 20 CO 1.00 0.46 0.00 -0.25 -0.00 0.00 0.00 178.16 179.37 3gqg n ASP 21 N -4.17 0.74 -0.13 3.88 8.00 -1.26 -0.91 116.55 122.70 3gqg n ASP 21 Ca -0.01 0.65 -0.28 0.00 0.71 0.00 0.00 54.79 55.86 3gqg n ASP 21 Cb 0.35 -0.82 -0.10 0.00 -0.02 0.00 0.00 41.12 40.53 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 -2.28 1.94 -0.01 -2.24 2.03 -0.67 -4.46 116.55 110.87 3gqg n ASP 22 Ca 0.03 0.33 -0.09 0.00 0.52 0.00 0.00 54.79 55.58 3gqg n ASP 22 Cb 0.29 -0.83 0.06 0.00 -0.72 0.00 0.00 41.12 39.92 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 -0.95 1.31 0.27 5.18 1.08 -1.07 -3.14 117.51 120.20 3gqg h ILE 23 Ca -0.63 -1.72 -0.01 0.00 -0.39 0.00 0.00 64.86 62.10 3gqg h ILE 23 Cb 1.58 1.69 0.00 0.00 -3.07 0.00 0.00 36.82 37.02 3gqg h ILE 23 CO -0.37 0.54 -0.13 1.23 -0.69 0.00 0.00 178.15 178.73 3gqg h GLY 24 N 1.02 -0.38 1.25 5.37 0.00 -1.24 -0.32 103.07 108.77 3gqg h GLY 24 Ca 0.02 0.14 -0.03 0.00 0.00 0.00 0.00 47.33 47.46 3gqg h GLY 24 CO 0.10 -0.14 0.28 -2.55 0.00 0.00 0.00 176.54 174.23 3gqg h PRO 25 N -0.60 0.96 -0.51 4.80 0.11 -1.72 -2.03 132.00 133.02 3gqg h PRO 25 Ca -0.04 -0.15 0.01 0.00 0.11 0.00 0.00 66.00 65.94 3gqg h PRO 25 Cb 0.43 -0.17 -0.03 0.00 0.11 0.00 0.00 31.00 31.34 3gqg h PRO 25 CO 0.06 0.77 0.33 0.87 -0.21 0.00 0.00 178.00 179.82 3gqg h LYS 26 N 0.95 0.64 -0.29 1.05 1.57 -1.48 -0.05 116.57 118.96 3gqg h LYS 26 Ca 0.23 -0.04 -0.18 0.00 -1.87 0.00 0.00 60.65 58.79 3gqg h LYS 26 Cb 0.16 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.32 3gqg h LYS 26 CO -0.02 0.43 -0.51 0.00 -0.57 0.00 0.00 179.45 178.77 3gqg h ALA 27 N 1.20 0.46 -0.20 3.86 0.00 -0.81 -1.15 119.26 122.62 3gqg h ALA 27 Ca 0.19 -0.50 -0.20 0.00 0.00 0.00 0.00 54.91 54.40 3gqg h ALA 27 Cb -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3gqg h ALA 27 CO -0.06 0.65 -0.68 1.25 0.00 0.00 0.00 179.25 180.42 3gqg h LEU 28 N 0.65 0.89 -0.08 0.00 5.85 -1.32 -1.19 115.31 120.11 3gqg h LEU 28 Ca 0.02 -0.54 0.02 0.00 0.84 0.00 0.00 57.88 58.23 3gqg h LEU 28 Cb 1.12 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.86 3gqg h LEU 28 CO 0.12 1.33 -0.07 0.28 -0.34 0.00 0.00 178.44 179.75 3gqg h SER 29 N 0.56 -0.22 -0.64 1.25 0.02 -0.98 -1.45 113.55 112.08 3gqg h SER 29 Ca -0.02 0.05 0.09 0.00 -0.84 0.00 0.00 61.79 61.06 3gqg h SER 29 Cb 1.29 0.11 -0.07 0.00 0.14 0.00 0.00 62.40 63.87 3gqg h SER 29 CO 0.14 -0.10 0.29 -0.09 -1.14 0.00 0.00 176.83 175.93 3gqg h ARG 30 N -0.09 0.49 -0.57 3.45 2.43 -1.13 -1.42 114.38 117.55 3gqg h ARG 30 Ca 0.06 -0.03 0.01 0.00 -0.81 0.00 0.00 59.98 59.21 3gqg h ARG 30 Cb 0.17 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.58 3gqg h ARG 30 CO -0.13 0.33 0.37 0.00 -1.51 0.00 0.00 179.97 179.03 3gqg h LEU 32 N 0.76 0.00 0.00 0.00 3.38 -0.52 0.55 115.31 119.48 3gqg h LEU 32 Ca 0.21 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 58.05 3gqg h LEU 32 Cb -0.08 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 3gqg h LEU 32 CO -0.05 0.17 -0.84 0.40 0.09 0.00 0.00 178.44 178.21 3gqg h ILE 33 N 0.00 0.79 -0.07 1.22 2.04 -0.61 -3.14 117.51 117.73 3gqg h ILE 33 Ca -0.00 -1.88 -0.10 0.00 1.00 0.00 0.00 64.86 63.88 3gqg h ILE 33 Cb 0.32 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 38.16 3gqg h ILE 33 CO 0.02 0.27 -0.43 0.58 0.00 0.00 0.00 178.15 178.59 3gqg h VAL 34 N -1.00 1.32 -2.12 1.67 2.07 -0.61 -3.34 116.25 114.24 3gqg h VAL 34 Ca -0.20 -1.55 -0.58 0.00 0.82 0.00 0.00 66.70 65.19 3gqg h VAL 34 Cb 1.01 1.75 -0.41 0.00 -1.52 0.00 0.00 31.29 32.12 3gqg h VAL 34 CO -0.12 0.46 -0.81 -1.22 0.02 0.00 0.00 177.57 175.89 3gqg n TYR 35 N -4.01 2.12 0.19 1.57 4.01 0.19 -4.97 117.16 116.26 3gqg n TYR 35 Ca -0.02 -3.92 0.12 0.00 -0.16 0.00 0.00 57.90 53.92 3gqg n TYR 35 Cb 0.48 -0.47 0.61 0.00 -0.31 0.00 0.00 39.34 39.66 3gqg n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 3gqg h PRO 36 N 3.89 0.00 0.00 -0.72 0.11 -1.67 0.52 132.00 134.13 3gqg h PRO 36 Ca 0.14 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.25 3gqg h PRO 36 Cb 0.74 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.85 3gqg h PRO 36 CO 0.69 0.00 0.00 -2.67 -0.21 0.00 0.00 178.00 175.81 3gqg n TRP 37 N -2.30 0.30 0.46 0.65 2.14 -1.26 -1.65 117.44 115.77 3gqg n TRP 37 Ca -0.01 0.11 0.12 0.00 2.07 0.00 0.00 57.50 59.79 3gqg n TRP 37 Cb 0.05 -0.68 0.47 0.00 -0.81 0.00 0.00 31.31 30.35 3gqg n TRP 37 CO 0.00 0.00 0.00 0.25 2.07 0.00 0.00 177.69 180.01 3gqg n THR 38 N -1.77 0.76 0.12 -1.67 -2.24 0.17 -2.62 114.28 107.03 3gqg n THR 38 Ca 0.04 0.09 0.07 0.00 -2.27 0.00 0.00 64.05 61.98 3gqg n THR 38 Cb 0.24 -1.01 0.38 0.00 -2.10 0.00 0.00 70.33 67.85 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 -2.26 0.09 -0.37 -0.78 6.02 -0.66 -2.95 117.38 116.47 3gqg n GLN 39 Ca 0.03 0.58 0.32 0.00 -0.01 0.00 0.00 57.00 57.93 3gqg n GLN 39 Cb 0.28 -1.80 0.59 0.00 1.02 0.00 0.00 30.24 30.34 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 0.09 -0.35 -1.09 2.43 -1.73 0.63 114.38 114.35 3gqg h ARG 40 Ca 0.00 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 3gqg h ARG 40 Cb 0.01 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.54 3gqg h ARG 40 CO 0.00 0.06 0.00 0.72 -1.51 0.00 0.00 179.97 179.24 3gqg n HIS 41 N -5.03 0.46 -2.01 2.20 8.25 -1.15 -4.41 115.22 113.52 3gqg n HIS 41 Ca 0.37 -0.23 -0.20 0.00 -0.26 0.00 0.00 57.72 57.40 3gqg n HIS 41 Cb 1.29 0.00 0.04 0.00 1.12 0.00 0.00 29.99 32.44 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 1.15 2.40 0.26 4.41 3.72 0.21 -4.77 117.46 124.84 3gqg n PHE 42 Ca 0.18 -2.13 0.12 0.00 -0.05 0.00 0.00 57.45 55.57 3gqg n PHE 42 Cb 0.52 -0.33 0.73 0.00 -0.94 0.00 0.00 39.48 39.46 3gqg n PHE 42 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 3gqg h SER 43 N 2.06 0.00 -0.02 4.37 0.87 -1.77 -2.89 113.55 116.18 3gqg h SER 43 Ca 0.31 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.87 3gqg h SER 43 Cb 1.48 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.44 3gqg h SER 43 CO 0.66 0.10 -0.02 0.61 -0.53 0.00 0.00 176.83 177.64 3gqg n GLY 44 N -0.93 0.56 0.00 5.77 0.00 -1.26 -4.43 105.19 104.90 3gqg n GLY 44 Ca -0.02 -0.59 0.15 0.00 0.00 0.00 0.00 46.02 45.56 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 0.82 0.00 -1.28 1.61 3.01 -1.09 -5.04 117.46 115.49 3gqg n PHE 45 Ca 0.16 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.62 3gqg n PHE 45 Cb 0.50 -0.14 0.00 0.00 -0.01 0.00 0.00 39.48 39.83 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 1.07 -1.80 3.73 1.37 0.00 -1.26 -4.66 105.19 103.64 3gqg n GLY 46 Ca 0.19 -1.82 -0.41 0.00 0.00 0.00 0.00 46.02 43.98 3gqg n GLY 46 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3gqg s ASN 47 N -4.00 6.85 -0.01 1.61 0.01 -1.26 -4.91 114.94 113.23 3gqg s ASN 47 Ca 0.00 2.42 0.02 0.00 -0.71 0.00 0.00 52.86 54.59 3gqg s ASN 47 Cb 0.00 -2.61 0.03 0.00 0.41 0.00 0.00 41.25 39.08 3gqg s ASN 47 CO 0.00 -0.58 1.01 0.18 -1.51 0.00 0.00 177.10 176.21 3gqg n LEU 48 N 2.87 0.17 0.28 0.60 4.77 -1.26 -4.37 117.00 120.05 3gqg n LEU 48 Ca 0.07 -1.15 0.17 0.00 -0.03 0.00 0.00 56.01 55.07 3gqg n LEU 48 Cb 0.42 -0.03 0.76 0.00 -2.33 0.00 0.00 43.42 42.25 3gqg n LEU 48 CO 0.58 0.28 1.00 0.10 -1.33 0.00 0.00 177.39 178.03 3gqg h TYR 49 N 0.03 0.00 -3.59 -1.77 -0.00 -1.93 -3.45 116.97 106.25 3gqg h TYR 49 Ca -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 58.73 58.68 3gqg h TYR 49 Cb 1.39 0.00 -0.09 0.00 0.00 0.00 0.00 36.73 38.03 3gqg h TYR 49 CO 0.10 0.05 -0.09 0.54 -0.00 0.00 0.00 178.16 178.76 3gqg s ASN 50 N -5.74 -0.11 0.19 0.10 2.20 -1.26 -5.03 114.94 105.29 3gqg s ASN 50 Ca -0.01 -0.89 -0.12 0.00 -0.94 0.00 0.00 52.86 50.90 3gqg s ASN 50 Cb 0.11 0.60 0.22 0.00 -2.00 0.00 0.00 41.25 40.17 3gqg s ASN 50 CO 0.54 -1.15 1.70 0.00 -2.94 0.00 0.00 177.10 175.25 3gqg h ALA 51 N 2.24 0.58 -0.25 3.54 0.00 -1.99 0.13 119.26 123.50 3gqg h ALA 51 Ca -0.26 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 3gqg h ALA 51 Cb 1.25 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 3gqg h ALA 51 CO 0.35 -0.33 0.05 1.05 0.00 0.00 0.00 179.25 180.36 3gqg h GLU 52 N 0.20 0.35 -0.49 0.00 9.09 -1.98 0.25 114.58 122.01 3gqg h GLU 52 Ca 0.27 -0.05 -0.10 0.00 0.05 0.00 0.00 59.36 59.53 3gqg h GLU 52 Cb 0.39 -0.07 -0.02 0.00 -1.65 0.00 0.00 28.75 27.40 3gqg h GLU 52 CO -0.38 0.34 -0.08 0.00 0.05 0.00 0.00 179.01 178.94 3gqg h ALA 53 N 1.71 0.92 -0.11 1.06 0.00 -1.10 -1.26 119.26 120.48 3gqg h ALA 53 Ca 0.09 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.62 3gqg h ALA 53 Cb 0.16 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 3gqg h ALA 53 CO -0.00 0.63 -0.13 0.82 0.00 0.00 0.00 179.25 180.56 3gqg h ILE 54 N 0.80 1.36 0.00 0.00 2.04 -0.70 -0.70 117.51 120.32 3gqg h ILE 54 Ca 0.14 -1.32 -0.03 0.00 1.00 0.00 0.00 64.86 64.65 3gqg h ILE 54 Cb 0.60 1.98 -0.00 0.00 -0.74 0.00 0.00 36.82 38.65 3gqg h ILE 54 CO 0.04 0.38 -0.13 0.40 0.00 0.00 0.00 178.15 178.84 3gqg h ILE 55 N -0.12 0.96 -0.02 -0.67 2.04 -0.96 -1.51 117.51 117.24 3gqg h ILE 55 Ca 0.02 -0.45 0.00 0.00 1.00 0.00 0.00 64.86 65.42 3gqg h ILE 55 Cb 0.67 1.25 0.00 0.00 -0.74 0.00 0.00 36.82 38.00 3gqg h ILE 55 CO 0.03 0.12 -0.02 0.61 0.00 0.00 0.00 178.15 178.90 3gqg n GLY 56 N -1.07 0.00 3.58 5.37 0.00 -0.48 -4.86 105.19 107.73 3gqg n GLY 56 Ca -0.02 -0.45 -0.42 0.00 0.00 0.00 0.00 46.02 45.12 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 -2.03 6.52 0.40 1.61 3.84 -0.30 -4.91 114.94 120.06 3gqg s ASN 57 Ca 0.37 0.26 0.08 0.00 0.21 0.00 0.00 52.86 53.78 3gqg s ASN 57 Cb 0.21 -2.39 0.82 0.00 -0.55 0.00 0.00 41.25 39.34 3gqg s ASN 57 CO 0.35 -0.76 1.98 0.00 -2.79 0.00 0.00 177.10 175.87 3gqg h ALA 58 N 8.57 1.60 -0.12 1.71 0.00 -1.89 -1.72 119.26 127.41 3gqg h ALA 58 Ca -0.25 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.51 3gqg h ALA 58 Cb 1.09 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 3gqg h ALA 58 CO 0.92 0.31 -0.05 -0.91 0.00 0.00 0.00 179.25 179.51 3gqg h ASN 59 N 0.37 0.26 -0.81 0.00 2.35 -1.91 -1.81 115.58 114.02 3gqg h ASN 59 Ca 0.09 -0.41 0.13 0.00 -0.55 0.00 0.00 56.30 55.56 3gqg h ASN 59 Cb 0.18 -0.07 -0.06 0.00 0.05 0.00 0.00 38.32 38.42 3gqg h ASN 59 CO -0.00 0.61 0.53 0.58 -1.65 0.00 0.00 177.43 177.49 3gqg h VAL 60 N -0.09 0.87 0.18 2.81 2.07 -1.79 -1.32 116.25 118.98 3gqg h VAL 60 Ca 0.03 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 3gqg h VAL 60 Cb 0.51 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.47 3gqg h VAL 60 CO 0.02 0.11 -0.09 0.00 0.02 0.00 0.00 177.57 177.63 3gqg h ALA 61 N 1.62 -0.24 0.00 1.67 0.00 -0.84 -1.12 119.26 120.34 3gqg h ALA 61 Ca 0.39 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 55.17 3gqg h ALA 61 Cb 0.65 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 3gqg h ALA 61 CO -0.15 -0.62 -0.32 0.00 0.00 0.00 0.00 179.25 178.16 3gqg h ALA 62 N 0.54 1.37 -0.07 0.00 0.00 -0.89 -2.35 119.26 117.86 3gqg h ALA 62 Ca -0.02 -0.29 -0.19 0.00 0.00 0.00 0.00 54.91 54.41 3gqg h ALA 62 Cb 0.21 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 3gqg h ALA 62 CO 0.04 0.40 -0.74 1.25 0.00 0.00 0.00 179.25 180.19 3gqg h HIS 63 N 0.00 0.56 -0.33 0.00 6.17 -1.01 -2.48 115.15 118.06 3gqg h HIS 63 Ca -0.00 -0.25 -0.02 0.00 0.71 0.00 0.00 60.37 60.81 3gqg h HIS 63 Cb 0.60 -0.08 -0.02 0.00 2.52 0.00 0.00 27.41 30.43 3gqg h HIS 63 CO 0.00 1.01 0.12 0.78 0.71 0.00 0.00 177.93 180.55 3gqg h GLY 64 N 1.27 0.49 0.93 5.26 0.00 -0.70 0.10 103.07 110.43 3gqg h GLY 64 Ca -0.03 -0.23 -0.08 0.00 0.00 0.00 0.00 47.33 46.99 3gqg h GLY 64 CO 0.13 0.22 -0.08 -2.22 0.00 0.00 0.00 176.54 174.58 3gqg h ILE 65 N 0.46 1.28 -0.13 2.60 2.04 -1.27 -1.36 117.51 121.12 3gqg h ILE 65 Ca 0.11 -1.14 -0.00 0.00 1.00 0.00 0.00 64.86 64.83 3gqg h ILE 65 Cb 0.11 1.32 -0.01 0.00 -0.74 0.00 0.00 36.82 37.50 3gqg h ILE 65 CO -0.01 0.37 0.07 0.50 0.00 0.00 0.00 178.15 179.09 3gqg h LYS 66 N 0.45 0.18 -0.80 2.37 3.64 -0.99 -0.48 116.57 120.94 3gqg h LYS 66 Ca 0.09 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 3gqg h LYS 66 Cb 0.59 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 32.33 3gqg h LYS 66 CO 0.03 0.18 0.52 0.28 -2.27 0.00 0.00 179.45 178.19 3gqg h VAL 67 N 0.13 1.21 -0.60 2.00 2.07 -0.76 -1.52 116.25 118.78 3gqg h VAL 67 Ca 0.05 -0.41 -0.06 0.00 0.82 0.00 0.00 66.70 67.09 3gqg h VAL 67 Cb 0.05 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 29.85 3gqg h VAL 67 CO -0.01 0.21 0.13 0.25 0.02 0.00 0.00 177.57 178.18 3gqg h LEU 68 N 1.09 0.91 -0.95 2.57 5.85 -0.89 -2.01 115.31 121.88 3gqg h LEU 68 Ca 0.29 -0.24 0.00 0.00 0.84 0.00 0.00 57.88 58.77 3gqg h LEU 68 Cb -0.10 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 40.69 3gqg h LEU 68 CO -0.06 0.92 0.00 0.45 -0.34 0.00 0.00 178.44 179.40 3gqg h HIS 69 N 0.87 0.00 0.00 1.25 3.86 -0.85 -2.01 115.15 118.27 3gqg h HIS 69 Ca 0.19 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.40 3gqg h HIS 69 Cb 0.37 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.84 3gqg h HIS 69 CO 0.03 0.00 0.00 0.78 0.86 0.00 0.00 177.93 179.60 3gqg h GLY 70 N 1.94 0.00 2.00 2.45 0.00 -0.49 -2.13 103.07 106.83 3gqg h GLY 70 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.26 3gqg h GLY 70 CO 0.00 0.00 -0.36 1.41 0.00 0.00 0.00 176.54 177.59 3gqg h LEU 71 N 0.00 0.00 -1.17 3.11 3.38 -1.43 -3.36 115.31 115.84 3gqg h LEU 71 Ca 0.00 0.00 0.17 0.00 0.09 0.00 0.00 57.88 58.14 3gqg h LEU 71 Cb 0.36 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 41.03 3gqg h LEU 71 CO 0.00 0.36 0.61 0.44 0.09 0.00 0.00 178.44 179.93 3gqg h ASP 72 N 0.00 0.71 0.07 -0.43 5.19 -1.54 -1.02 116.42 119.41 3gqg h ASP 72 Ca -0.00 0.06 -0.08 0.00 -0.62 0.00 0.00 57.03 56.39 3gqg h ASP 72 Cb 1.04 -0.07 -0.01 0.00 0.18 0.00 0.00 39.33 40.46 3gqg h ASP 72 CO 0.05 0.31 -0.25 0.08 -3.12 0.00 0.00 179.24 176.30 3gqg h ARG 73 N 0.73 0.31 0.03 3.56 0.11 -1.77 -2.16 114.38 115.19 3gqg h ARG 73 Ca 0.51 -0.11 -0.22 0.00 0.10 0.00 0.00 59.98 60.26 3gqg h ARG 73 Cb 0.83 -0.02 -0.01 0.00 1.11 0.00 0.00 29.97 31.89 3gqg h ARG 73 CO -0.28 0.55 -0.98 0.78 0.10 0.00 0.00 179.97 180.14 3gqg h GLY 74 N 0.99 0.29 0.91 0.08 0.00 -1.43 -2.76 103.07 101.16 3gqg h GLY 74 Ca 0.04 -0.56 0.03 0.00 0.00 0.00 0.00 47.33 46.85 3gqg h GLY 74 CO 0.04 0.49 0.65 -2.08 0.00 0.00 0.00 176.54 175.64 3gqg h VAL 75 N 0.13 1.18 -0.06 4.60 2.07 -1.36 -1.90 116.25 120.90 3gqg h VAL 75 Ca -0.07 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.02 3gqg h VAL 75 Cb 1.64 -0.18 0.00 0.00 -1.52 0.00 0.00 31.29 31.23 3gqg h VAL 75 CO 0.16 0.23 0.00 1.17 0.02 0.00 0.00 177.57 179.14 3gqg n LYS 76 N -4.43 1.24 -2.69 1.57 4.81 -0.83 -3.92 118.16 113.91 3gqg n LYS 76 Ca 0.13 -0.37 -0.05 0.00 -0.87 0.00 0.00 58.31 57.16 3gqg n LYS 76 Cb 0.09 -1.31 0.11 0.00 0.02 0.00 0.00 35.03 33.95 3gqg n LYS 76 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 3gqg n ASN 77 N -0.40 -1.30 0.32 3.14 3.02 -1.00 -5.02 115.26 114.01 3gqg n ASN 77 Ca 0.14 -2.35 0.17 0.00 -0.03 0.00 0.00 54.58 52.51 3gqg n ASN 77 Cb 0.15 0.69 0.91 0.00 -0.61 0.00 0.00 39.78 40.92 3gqg n ASN 77 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 3gqg h MET 78 N 1.70 0.00 -0.02 3.52 2.86 -1.47 -0.36 114.93 121.15 3gqg h MET 78 Ca -0.33 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.31 3gqg h MET 78 Cb 1.29 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.95 3gqg h MET 78 CO -0.07 0.00 -0.11 -0.25 1.06 0.00 0.00 176.91 177.54 3gqg n ASP 79 N -3.04 2.48 -2.16 1.22 8.00 -1.26 -4.43 116.55 117.36 3gqg n ASP 79 Ca -0.02 -1.74 -0.05 0.00 0.71 0.00 0.00 54.79 53.69 3gqg n ASP 79 Cb 0.32 0.13 0.05 0.00 -0.02 0.00 0.00 41.12 41.60 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 0.82 2.40 -0.11 -2.24 5.15 -0.15 -4.91 115.26 116.22 3gqg n ASN 80 Ca 0.11 -2.68 -0.13 0.00 -0.60 0.00 0.00 54.58 51.29 3gqg n ASN 80 Cb 0.49 -0.42 -0.03 0.00 -0.53 0.00 0.00 39.78 39.29 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 4.45 1.29 -0.54 -1.44 2.04 -1.77 -0.40 117.51 121.14 3gqg h ILE 81 Ca -0.00 -1.40 0.09 0.00 1.00 0.00 0.00 64.86 64.55 3gqg h ILE 81 Cb 1.42 1.43 -0.07 0.00 -0.74 0.00 0.00 36.82 38.86 3gqg h ILE 81 CO 0.30 0.46 0.13 0.00 0.00 0.00 0.00 178.15 179.04 3gqg h ALA 82 N 0.76 0.63 -0.11 1.87 0.00 -1.91 -1.43 119.26 119.07 3gqg h ALA 82 Ca 0.07 0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.04 3gqg h ALA 82 Cb 0.81 0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 3gqg h ALA 82 CO 0.07 -0.29 -0.10 0.00 0.00 0.00 0.00 179.25 178.92 3gqg h ALA 83 N 1.41 0.16 -0.83 0.00 0.00 -1.91 -3.04 119.26 115.05 3gqg h ALA 83 Ca 0.27 -0.30 0.16 0.00 0.00 0.00 0.00 54.91 55.05 3gqg h ALA 83 Cb 0.37 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.07 3gqg h ALA 83 CO -0.34 0.00 0.55 1.15 0.00 0.00 0.00 179.25 180.61 3gqg h THR 84 N -0.13 0.77 -0.24 0.00 2.02 -0.60 -1.35 112.91 113.38 3gqg h THR 84 Ca 0.02 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.03 3gqg h THR 84 Cb 0.62 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.28 3gqg h THR 84 CO 0.03 0.09 0.00 -1.22 0.37 0.00 0.00 175.52 174.78 3gqg n TYR 85 N -4.51 0.31 -0.36 3.16 4.01 -0.58 -4.50 117.16 114.70 3gqg n TYR 85 Ca 0.17 -0.15 0.00 0.00 -0.16 0.00 0.00 57.90 57.75 3gqg n TYR 85 Cb 0.57 0.00 0.15 0.00 -0.31 0.00 0.00 39.34 39.75 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 4.20 1.35 -0.14 -0.72 0.00 -1.12 -0.04 119.26 122.79 3gqg h ALA 86 Ca 0.00 -0.05 -0.19 0.00 0.00 0.00 0.00 54.91 54.67 3gqg h ALA 86 Cb 0.66 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 3gqg h ALA 86 CO 0.00 0.57 -0.67 -0.44 0.00 0.00 0.00 179.25 178.70 3gqg h ASP 87 N 1.26 0.65 -0.18 0.00 5.19 -1.80 -0.68 116.42 120.86 3gqg h ASP 87 Ca 0.38 -0.40 -0.04 0.00 -0.62 0.00 0.00 57.03 56.35 3gqg h ASP 87 Cb -0.04 -0.19 -0.02 0.00 0.18 0.00 0.00 39.33 39.27 3gqg h ASP 87 CO -0.11 1.15 0.01 -0.07 -3.12 0.00 0.00 179.24 177.09 3gqg h LEU 88 N 0.40 0.39 -0.01 1.55 3.38 -1.74 -0.86 115.31 118.42 3gqg h LEU 88 Ca -0.02 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 3gqg h LEU 88 Cb 1.25 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.90 3gqg h LEU 88 CO 0.13 0.45 -0.00 -1.28 0.09 0.00 0.00 178.44 177.82 3gqg h SER 89 N 0.41 0.02 -0.80 -0.43 0.87 -0.50 -1.40 113.55 111.72 3gqg h SER 89 Ca 0.09 -0.35 0.07 0.00 -1.23 0.00 0.00 61.79 60.36 3gqg h SER 89 Cb 0.26 -0.01 -0.05 0.00 -0.44 0.00 0.00 62.40 62.16 3gqg h SER 89 CO 0.01 0.37 0.53 0.74 -0.53 0.00 0.00 176.83 177.94 3gqg h THR 90 N -0.33 1.04 0.16 2.23 2.02 -0.98 -1.06 112.91 116.00 3gqg h THR 90 Ca 0.00 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 66.88 3gqg h THR 90 Cb 0.36 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 66.86 3gqg h THR 90 CO 0.00 0.16 -0.08 0.25 0.37 0.00 0.00 175.52 176.22 3gqg h LEU 91 N 0.87 -0.19 -1.40 2.58 5.85 -0.93 -0.63 115.31 121.46 3gqg h LEU 91 Ca 0.35 -0.17 -0.00 0.00 0.84 0.00 0.00 57.88 58.89 3gqg h LEU 91 Cb 0.24 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 3gqg h LEU 91 CO -0.12 0.07 0.32 0.45 -0.34 0.00 0.00 178.44 178.82 3gqg h HIS 92 N -0.45 0.70 0.06 1.25 3.86 -0.96 -0.69 115.15 118.92 3gqg h HIS 92 Ca -0.02 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.19 3gqg h HIS 92 Cb 0.35 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 28.59 3gqg h HIS 92 CO 0.00 0.47 -0.03 1.03 0.86 0.00 0.00 177.93 180.27 3gqg h SER 93 N 0.74 -0.06 0.76 2.45 0.87 -1.13 0.00 113.55 117.18 3gqg h SER 93 Ca 0.20 -0.56 -0.14 0.00 -1.23 0.00 0.00 61.79 60.05 3gqg h SER 93 Cb -0.03 0.02 -0.02 0.00 -0.44 0.00 0.00 62.40 61.93 3gqg h SER 93 CO -0.04 0.65 -1.34 -0.33 -0.53 0.00 0.00 176.83 175.25 3gqg h GLU 94 N -0.90 0.00 0.00 2.24 5.08 -1.06 -3.13 114.58 116.81 3gqg h GLU 94 Ca -0.01 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.09 3gqg h GLU 94 Cb 0.62 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.82 3gqg h GLU 94 CO 0.01 0.25 -2.00 1.63 -1.00 0.00 0.00 179.01 177.90 3gqg n LYS 95 N -2.87 0.80 0.02 2.33 4.76 -0.32 -4.66 118.16 118.22 3gqg n LYS 95 Ca -0.08 0.07 0.11 0.00 -2.87 0.00 0.00 58.31 55.54 3gqg n LYS 95 Cb 0.80 -1.36 -0.11 0.00 -1.84 0.00 0.00 35.03 32.52 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 -2.88 0.30 -4.05 -0.35 4.77 -0.86 -5.00 117.00 108.92 3gqg n LEU 96 Ca -0.29 0.03 -0.29 0.00 -0.03 0.00 0.00 56.01 55.42 3gqg n LEU 96 Cb 0.87 -0.02 -0.02 0.00 -2.33 0.00 0.00 43.42 41.91 3gqg n LEU 96 CO 0.21 -0.02 -0.17 1.41 -1.33 0.00 0.00 177.39 177.50 3gqg n HIS 97 N -2.26 -1.69 -3.04 -1.77 8.25 -0.13 -4.94 115.22 109.65 3gqg n HIS 97 Ca -0.02 0.76 -0.40 0.00 -0.26 0.00 0.00 57.72 57.80 3gqg n HIS 97 Cb 0.54 -3.47 -0.05 0.00 1.12 0.00 0.00 29.99 28.13 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 -3.74 5.00 -0.09 1.59 1.01 -0.53 -5.01 120.40 118.62 3gqg s VAL 98 Ca 0.26 1.38 -0.31 0.00 0.00 0.00 0.00 61.98 63.31 3gqg s VAL 98 Cb -0.14 -4.02 -0.09 0.00 0.00 0.00 0.00 36.38 32.12 3gqg s VAL 98 CO 0.90 0.14 2.02 -0.67 0.00 0.00 0.00 175.10 177.50 3gqg n ASP 99 N 4.66 3.60 0.18 3.32 -0.08 -1.26 -4.76 116.55 122.21 3gqg n ASP 99 Ca 0.00 0.72 0.13 0.00 -1.51 0.00 0.00 54.79 54.14 3gqg n ASP 99 Cb 0.50 -1.47 0.65 0.00 2.34 0.00 0.00 41.12 43.14 3gqg n ASP 99 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 3gqg h PRO 100 N 11.37 0.00 0.00 -0.67 0.13 -1.95 0.18 132.00 141.06 3gqg h PRO 100 Ca -0.46 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 3gqg h PRO 100 Cb 1.26 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 3gqg h PRO 100 CO 0.95 0.00 -0.05 0.22 -0.23 0.00 0.00 178.00 178.89 3gqg h ASP 101 N 0.00 0.00 0.44 1.44 3.58 -2.01 -1.35 116.42 118.53 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 0.13 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.18 3gqg h ASP 101 CO 0.00 0.05 -0.10 0.78 -2.88 0.00 0.00 179.24 177.10 3gqg h ASN 102 N 0.00 0.00 -0.58 2.28 -0.26 -1.33 -1.33 115.58 114.37 3gqg h ASN 102 Ca -0.00 0.00 -0.03 0.00 -0.56 0.00 0.00 56.30 55.71 3gqg h ASN 102 Cb 0.11 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.34 3gqg h ASN 102 CO 0.01 0.10 0.27 -0.26 -1.06 0.00 0.00 177.43 176.49 3gqg h PHE 103 N 0.00 0.86 -0.10 1.19 0.04 -1.39 -0.59 116.94 116.95 3gqg h PHE 103 Ca -0.00 -0.04 -0.18 0.00 2.80 0.00 0.00 57.97 60.56 3gqg h PHE 103 Cb 0.34 -0.27 -0.00 0.00 2.20 0.00 0.00 35.95 38.22 3gqg h PHE 103 CO 0.00 0.64 -0.68 0.87 -0.60 0.00 0.00 178.31 178.54 3gqg h LYS 104 N 0.86 0.44 -0.26 1.51 1.57 -1.35 -1.81 116.57 117.53 3gqg h LYS 104 Ca 0.21 -0.34 -0.07 0.00 -1.87 0.00 0.00 60.65 58.58 3gqg h LYS 104 Cb 0.12 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.48 3gqg h LYS 104 CO -0.02 0.96 -0.12 -0.07 -0.57 0.00 0.00 179.45 179.63 3gqg h LEU 105 N 0.31 0.55 -1.15 2.94 3.38 -1.15 -1.62 115.31 118.56 3gqg h LEU 105 Ca -0.02 -0.40 -0.05 0.00 0.09 0.00 0.00 57.88 57.50 3gqg h LEU 105 Cb 1.25 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.82 3gqg h LEU 105 CO 0.12 0.83 0.07 0.25 0.09 0.00 0.00 178.44 179.80 3gqg h LEU 106 N 0.27 0.62 -0.42 1.67 5.85 -1.11 -2.34 115.31 119.84 3gqg h LEU 106 Ca 0.06 -0.11 0.03 0.00 0.84 0.00 0.00 57.88 58.70 3gqg h LEU 106 Cb 0.62 -0.16 -0.04 0.00 0.37 0.00 0.00 40.66 41.46 3gqg h LEU 106 CO 0.04 0.64 0.21 0.28 -0.34 0.00 0.00 178.44 179.27 3gqg h SER 107 N 0.64 0.31 0.08 1.25 0.02 -1.07 0.30 113.55 115.07 3gqg h SER 107 Ca 0.14 0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.03 3gqg h SER 107 Cb 0.30 -0.04 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 3gqg h SER 107 CO 0.00 0.22 -0.25 0.44 -1.14 0.00 0.00 176.83 176.10 3gqg h ASP 108 N 0.42 0.28 -0.36 3.07 3.32 -0.91 -0.54 116.42 121.70 3gqg h ASP 108 Ca 0.18 -0.09 -0.13 0.00 0.02 0.00 0.00 57.03 57.02 3gqg h ASP 108 Cb 0.09 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 3gqg h ASP 108 CO -0.13 0.54 -0.24 0.00 -1.72 0.00 0.00 179.24 177.70 3gqg h ILE 110 N 0.75 1.21 -0.43 0.00 2.04 0.50 -0.70 117.51 120.87 3gqg h ILE 110 Ca 0.10 -0.68 0.06 0.00 1.00 0.00 0.00 64.86 65.34 3gqg h ILE 110 Cb 0.78 1.09 -0.05 0.00 -0.74 0.00 0.00 36.82 37.90 3gqg h ILE 110 CO 0.06 0.22 0.14 0.74 0.00 0.00 0.00 178.15 179.31 3gqg h THR 111 N 0.32 0.84 -0.11 -0.27 2.02 -1.03 0.22 112.91 114.89 3gqg h THR 111 Ca 0.10 -0.10 -0.09 0.00 0.77 0.00 0.00 66.41 67.09 3gqg h THR 111 Cb 0.26 0.52 -0.01 0.00 -1.74 0.00 0.00 68.15 67.18 3gqg h THR 111 CO -0.00 0.05 -0.32 0.40 0.37 0.00 0.00 175.52 176.02 3gqg h ILE 112 N 0.29 1.27 -0.11 3.11 2.04 -0.79 0.15 117.51 123.47 3gqg h ILE 112 Ca 0.21 -1.28 -0.14 0.00 1.00 0.00 0.00 64.86 64.65 3gqg h ILE 112 Cb 0.22 1.54 0.01 0.00 -0.74 0.00 0.00 36.82 37.85 3gqg h ILE 112 CO -0.23 0.38 -0.47 0.58 0.00 0.00 0.00 178.15 178.42 3gqg h VAL 113 N 0.19 1.37 -0.65 1.67 2.07 -0.74 -2.51 116.25 117.65 3gqg h VAL 113 Ca 0.02 -1.79 -0.01 0.00 0.82 0.00 0.00 66.70 65.74 3gqg h VAL 113 Cb 0.67 2.17 -0.03 0.00 -1.52 0.00 0.00 31.29 32.58 3gqg h VAL 113 CO 0.05 0.54 0.35 0.25 0.02 0.00 0.00 177.57 178.78 3gqg h LEU 114 N 0.11 0.79 -1.08 2.57 5.85 -0.39 -1.62 115.31 121.55 3gqg h LEU 114 Ca -0.03 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.62 3gqg h LEU 114 Cb 1.11 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.90 3gqg h LEU 114 CO 0.10 0.64 0.44 0.00 -0.34 0.00 0.00 178.44 179.28 3gqg h ALA 115 N 1.49 1.30 -0.47 1.25 0.00 -0.90 0.16 119.26 122.10 3gqg h ALA 115 Ca 0.23 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.94 3gqg h ALA 115 Cb 0.02 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.48 3gqg h ALA 115 CO -0.04 0.58 -0.06 0.00 0.00 0.00 0.00 179.25 179.73 3gqg h ALA 116 N 1.39 0.64 -0.17 0.00 0.00 -0.98 0.53 119.26 120.67 3gqg h ALA 116 Ca 0.28 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 3gqg h ALA 116 Cb 0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3gqg h ALA 116 CO -0.05 0.49 0.04 -0.22 0.00 0.00 0.00 179.25 179.52 3gqg h LYS 117 N 0.71 0.26 0.00 0.00 1.63 -0.69 -3.25 116.57 115.23 3gqg h LYS 117 Ca 0.13 -0.06 -0.05 0.00 -0.85 0.00 0.00 60.65 59.81 3gqg h LYS 117 Cb 0.59 -0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 32.17 3gqg h LYS 117 CO 0.04 0.40 -0.24 0.52 -3.45 0.00 0.00 179.45 176.72 3gqg h MET 118 N 0.08 0.00 0.00 1.90 2.86 -0.69 -3.48 114.93 115.59 3gqg h MET 118 Ca 0.05 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.69 3gqg h MET 118 Cb 0.25 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.91 3gqg h MET 118 CO -0.00 0.24 0.00 0.41 1.06 0.00 0.00 176.91 178.62 3gqg n GLY 119 N 0.87 3.31 0.35 8.32 0.00 0.17 -1.79 105.19 116.42 3gqg n GLY 119 Ca 0.02 -0.20 0.18 0.00 0.00 0.00 0.00 46.02 46.02 3gqg n GLY 119 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3gqg h HIS 120 N 0.00 0.00 0.00 1.61 -0.00 -1.93 0.20 115.15 115.03 3gqg h HIS 120 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 3gqg h HIS 120 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.41 3gqg h HIS 120 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.93 177.93 3gqg h ALA 121 N 1.74 1.00 -0.10 5.26 0.00 -1.74 -3.36 119.26 122.05 3gqg h ALA 121 Ca 0.13 0.00 -0.71 0.00 0.00 0.00 0.00 54.91 54.33 3gqg h ALA 121 Cb 0.65 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.39 3gqg h ALA 121 CO -0.00 0.00 3.07 0.34 0.00 0.00 0.00 179.25 182.66 3gqg n PHE 122 N -2.59 3.38 -0.86 0.00 7.35 0.06 -4.92 117.46 119.89 3gqg n PHE 122 Ca 0.03 -2.97 -0.28 0.00 -0.76 0.00 0.00 57.45 53.47 3gqg n PHE 122 Cb 0.34 -2.48 0.22 0.00 0.35 0.00 0.00 39.48 37.90 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 2.79 1.96 0.23 -2.13 -4.23 -1.26 -4.60 115.64 108.39 3gqg s THR 123 Ca 0.48 0.00 -0.07 0.00 -1.18 0.00 0.00 61.69 60.91 3gqg s THR 123 Cb 0.14 -2.29 0.20 0.00 1.34 0.00 0.00 72.50 71.89 3gqg s THR 123 CO -0.08 0.00 1.88 0.00 -0.54 0.00 0.00 174.62 175.88 3gqg h ALA 124 N -2.35 1.11 -0.48 3.99 0.00 -1.94 0.13 119.26 119.70 3gqg h ALA 124 Ca -0.58 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.29 3gqg h ALA 124 Cb 1.34 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 3gqg h ALA 124 CO 0.53 0.38 0.28 1.49 0.00 0.00 0.00 179.25 181.93 3gqg h GLU 125 N 1.06 0.66 -0.45 0.00 4.81 -1.99 0.10 114.58 118.78 3gqg h GLU 125 Ca 0.33 -0.07 0.06 0.00 -0.13 0.00 0.00 59.36 59.55 3gqg h GLU 125 Cb -0.00 -0.14 -0.05 0.00 0.63 0.00 0.00 28.75 29.19 3gqg h GLU 125 CO -0.11 0.50 0.17 1.15 -0.73 0.00 0.00 179.01 179.99 3gqg h THR 126 N 0.64 0.87 -0.67 0.32 2.02 -1.76 -0.92 112.91 113.41 3gqg h THR 126 Ca 0.17 -0.12 0.00 0.00 0.77 0.00 0.00 66.41 67.24 3gqg h THR 126 Cb 0.02 0.49 -0.03 0.00 -1.74 0.00 0.00 68.15 66.89 3gqg h THR 126 CO -0.03 0.06 0.44 -0.61 0.37 0.00 0.00 175.52 175.75 3gqg h GLN 127 N 0.34 0.89 -0.35 6.66 4.15 -0.16 0.39 115.11 127.03 3gqg h GLN 127 Ca 0.21 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 59.55 3gqg h GLN 127 Cb 0.20 -0.20 -0.01 0.00 0.21 0.00 0.00 27.48 27.68 3gqg h GLN 127 CO -0.21 0.60 0.12 0.78 -1.93 0.00 0.00 178.83 178.19 3gqg h GLY 128 N 0.91 0.57 0.93 2.39 0.00 -0.06 0.15 103.07 107.96 3gqg h GLY 128 Ca 0.24 -0.33 -0.05 0.00 0.00 0.00 0.00 47.33 47.20 3gqg h GLY 128 CO -0.05 0.31 0.05 0.00 0.00 0.00 0.00 176.54 176.85 3gqg h ALA 129 N 0.96 0.51 -0.19 3.60 0.00 -1.06 -0.71 119.26 122.37 3gqg h ALA 129 Ca 0.11 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3gqg h ALA 129 Cb 0.23 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3gqg h ALA 129 CO -0.01 0.22 0.03 0.35 0.00 0.00 0.00 179.25 179.84 3gqg h PHE 130 N 0.48 0.34 -0.97 0.00 3.57 -0.58 -0.75 116.94 119.02 3gqg h PHE 130 Ca 0.11 -0.05 0.03 0.00 3.53 0.00 0.00 57.97 61.59 3gqg h PHE 130 Cb 0.38 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.97 3gqg h PHE 130 CO 0.03 0.48 0.64 1.96 -2.23 0.00 0.00 178.31 179.18 3gqg h GLN 131 N 0.10 1.22 -0.22 1.11 4.20 -0.74 0.48 115.11 121.27 3gqg h GLN 131 Ca 0.06 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.69 3gqg h GLN 131 Cb 0.32 -0.28 -0.01 0.00 0.30 0.00 0.00 27.48 27.82 3gqg h GLN 131 CO 0.00 0.81 0.14 -0.22 -0.67 0.00 0.00 178.83 178.89 3gqg h LYS 132 N 1.26 0.29 -0.42 1.46 3.64 -0.87 0.37 116.57 122.30 3gqg h LYS 132 Ca 0.37 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.75 3gqg h LYS 132 Cb -0.06 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 31.67 3gqg h LYS 132 CO -0.10 0.21 0.25 0.35 -2.27 0.00 0.00 179.45 177.89 3gqg h PHE 133 N 0.28 0.48 -0.22 1.91 3.57 -0.82 -0.76 116.94 121.38 3gqg h PHE 133 Ca 0.08 0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.51 3gqg h PHE 133 Cb -0.01 -0.15 -0.01 0.00 2.79 0.00 0.00 35.95 38.56 3gqg h PHE 133 CO -0.06 0.28 -0.23 -0.07 -2.23 0.00 0.00 178.31 176.00 3gqg h LEU 134 N 0.51 0.40 -0.84 0.59 3.38 -0.25 -2.30 115.31 116.80 3gqg h LEU 134 Ca 0.16 -0.12 -0.09 0.00 0.09 0.00 0.00 57.88 57.92 3gqg h LEU 134 Cb -0.01 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 3gqg h LEU 134 CO -0.07 0.64 -0.11 0.00 0.09 0.00 0.00 178.44 178.99 3gqg h ALA 135 N 1.40 1.02 -0.28 1.53 0.00 0.16 0.10 119.26 123.20 3gqg h ALA 135 Ca 0.06 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.51 3gqg h ALA 135 Cb 0.61 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3gqg h ALA 135 CO 0.04 0.59 -0.41 0.28 0.00 0.00 0.00 179.25 179.75 3gqg h VAL 136 N 0.67 1.29 -0.16 0.00 2.07 -0.70 -1.67 116.25 117.76 3gqg h VAL 136 Ca 0.12 -1.59 -0.02 0.00 0.82 0.00 0.00 66.70 66.03 3gqg h VAL 136 Cb 0.58 1.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.87 3gqg h VAL 136 CO 0.04 0.51 0.03 0.58 0.02 0.00 0.00 177.57 178.75 3gqg h VAL 137 N 0.55 1.21 -0.69 2.57 2.07 -1.27 -2.71 116.25 117.98 3gqg h VAL 137 Ca 0.04 -0.67 0.00 0.00 0.82 0.00 0.00 66.70 66.90 3gqg h VAL 137 Cb 0.94 1.35 -0.03 0.00 -1.52 0.00 0.00 31.29 32.03 3gqg h VAL 137 CO 0.09 0.20 0.45 0.58 0.02 0.00 0.00 177.57 178.91 3gqg h VAL 138 N 0.06 1.18 -0.41 2.57 2.07 -0.68 -0.03 116.25 121.01 3gqg h VAL 138 Ca 0.05 -0.35 0.08 0.00 0.82 0.00 0.00 66.70 67.30 3gqg h VAL 138 Cb 0.28 0.17 -0.07 0.00 -1.52 0.00 0.00 31.29 30.15 3gqg h VAL 138 CO 0.00 0.18 -0.05 -1.28 0.02 0.00 0.00 177.57 176.44 3gqg h SER 139 N 0.94 -0.27 -0.78 0.57 0.87 -1.31 -0.86 113.55 112.71 3gqg h SER 139 Ca 0.25 0.11 -0.02 0.00 -1.23 0.00 0.00 61.79 60.90 3gqg h SER 139 Cb -0.09 0.21 -0.04 0.00 -0.44 0.00 0.00 62.40 62.04 3gqg h SER 139 CO -0.05 -0.09 0.40 0.00 -0.53 0.00 0.00 176.83 176.55 3gqg h ALA 140 N 1.38 1.01 0.00 6.23 0.00 -1.11 -1.90 119.26 124.87 3gqg h ALA 140 Ca 0.20 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 3gqg h ALA 140 Cb 0.30 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3gqg h ALA 140 CO -0.38 0.55 -0.21 -0.07 0.00 0.00 0.00 179.25 179.15 3gqg h LEU 141 N 1.10 0.00 -0.37 0.00 3.38 -0.34 -2.32 115.31 116.76 3gqg h LEU 141 Ca 0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.24 3gqg h LEU 141 Cb 0.09 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.84 3gqg h LEU 141 CO -0.04 0.21 -0.34 0.61 0.09 0.00 0.00 178.44 178.97 3gqg n GLY 142 N -0.23 -0.77 0.28 0.83 0.00 -0.39 -4.51 105.19 100.40 3gqg n GLY 142 Ca -0.01 -0.40 -0.00 0.00 0.00 0.00 0.00 46.02 45.61 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 0.90 0.56 -0.54 1.61 3.64 -0.77 -2.88 116.57 119.10 3gqg h LYS 143 Ca 0.00 -0.12 0.00 0.00 -1.27 0.00 0.00 60.65 59.26 3gqg h LYS 143 Cb 0.51 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.25 3gqg h LYS 143 CO 0.00 0.57 0.00 1.04 -2.27 0.00 0.00 179.45 178.79 3gqg n GLN 144 N -4.28 2.40 -2.51 1.90 1.13 -1.26 -4.85 117.38 109.89 3gqg n GLN 144 Ca 0.02 -1.84 -0.43 0.00 -1.94 0.00 0.00 57.00 52.81 3gqg n GLN 144 Cb 0.24 -1.49 -0.02 0.00 0.11 0.00 0.00 30.24 29.08 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 -1.48 2.87 0.00 1.08 1.51 -1.09 -4.77 117.35 115.47 3gqg s TYR 145 Ca 0.34 0.99 0.00 0.00 -1.01 0.00 0.00 57.07 57.39 3gqg s TYR 145 Cb 0.19 -3.84 0.00 0.00 -0.11 0.00 0.00 41.96 38.20 3gqg s TYR 145 CO 0.21 -1.34 0.42 0.72 -1.11 0.00 0.00 175.55 174.45