#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gqg s LEU 2 N 0.00 4.22 0.78 1.04 1.43 -1.26 -5.07 118.68 119.83 3gqg s LEU 2 Ca 0.00 0.55 -0.07 0.00 -1.03 0.00 0.00 54.13 53.58 3gqg s LEU 2 Cb 0.00 -2.45 0.13 0.00 0.03 0.00 0.00 46.19 43.89 3gqg s LEU 2 CO 0.00 0.04 1.09 -0.94 0.23 0.00 0.00 176.35 176.77 3gqg s SER 3 N 0.66 4.15 0.31 2.29 1.04 -1.26 -4.84 113.70 116.05 3gqg s SER 3 Ca 0.18 0.09 -0.00 0.00 0.48 0.00 0.00 55.95 56.70 3gqg s SER 3 Cb -0.14 -0.47 0.49 0.00 0.10 0.00 0.00 66.02 66.01 3gqg s SER 3 CO 0.06 -2.02 1.93 0.44 0.98 0.00 0.00 173.24 174.63 3gqg h ASP 4 N -0.87 0.80 -0.10 7.02 3.32 -1.99 -1.14 116.42 123.47 3gqg h ASP 4 Ca -0.41 -0.07 0.02 0.00 0.02 0.00 0.00 57.03 56.59 3gqg h ASP 4 Cb 1.27 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 40.60 3gqg h ASP 4 CO 0.46 0.66 -0.02 0.50 -1.72 0.00 0.00 179.24 179.12 3gqg h LYS 5 N 0.90 -0.00 -0.32 3.56 3.64 -1.99 -1.23 116.57 121.13 3gqg h LYS 5 Ca 0.23 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.65 3gqg h LYS 5 Cb 0.04 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.82 3gqg h LYS 5 CO -0.04 -0.00 0.08 -0.44 -2.27 0.00 0.00 179.45 176.78 3gqg h ASP 6 N -0.00 0.04 -0.45 4.20 3.32 -1.84 -0.68 116.42 121.01 3gqg h ASP 6 Ca 0.05 0.05 -0.08 0.00 0.02 0.00 0.00 57.03 57.06 3gqg h ASP 6 Cb 0.07 0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.66 3gqg h ASP 6 CO -0.10 0.06 -0.00 0.11 -1.72 0.00 0.00 179.24 177.59 3gqg h LYS 7 N 0.19 0.86 -0.43 3.56 1.57 -0.92 -0.90 116.57 120.50 3gqg h LYS 7 Ca 0.15 -0.24 -0.11 0.00 -1.87 0.00 0.00 60.65 58.57 3gqg h LYS 7 Cb 0.15 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 3gqg h LYS 7 CO -0.18 0.86 -0.19 0.00 -0.57 0.00 0.00 179.45 179.37 3gqg h ALA 8 N 1.20 0.85 -0.48 3.86 0.00 -0.99 -0.14 119.26 123.55 3gqg h ALA 8 Ca 0.15 -0.36 -0.05 0.00 0.00 0.00 0.00 54.91 54.65 3gqg h ALA 8 Cb 0.48 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 3gqg h ALA 8 CO 0.02 0.64 0.10 0.00 0.00 0.00 0.00 179.25 180.02 3gqg h ALA 9 N 1.04 0.64 -0.48 0.00 0.00 -0.53 -0.05 119.26 119.87 3gqg h ALA 9 Ca 0.11 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 3gqg h ALA 9 Cb 0.71 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 3gqg h ALA 9 CO 0.05 0.34 -0.06 0.28 0.00 0.00 0.00 179.25 179.86 3gqg h VAL 10 N 0.66 1.26 -0.59 0.00 2.07 -1.00 -1.47 116.25 117.17 3gqg h VAL 10 Ca 0.15 -1.13 -0.06 0.00 0.82 0.00 0.00 66.70 66.48 3gqg h VAL 10 Cb 0.35 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.05 3gqg h VAL 10 CO 0.00 0.40 0.14 0.03 0.02 0.00 0.00 177.57 178.16 3gqg h ARG 11 N 0.78 0.95 -0.28 1.57 3.08 -0.69 -1.33 114.38 118.47 3gqg h ARG 11 Ca 0.14 -0.23 -0.09 0.00 0.07 0.00 0.00 59.98 59.86 3gqg h ARG 11 Cb 0.56 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 30.48 3gqg h ARG 11 CO 0.03 0.88 -0.20 0.00 -1.07 0.00 0.00 179.97 179.62 3gqg h ALA 12 N 1.03 0.40 -0.21 0.04 0.00 -0.78 -0.90 119.26 118.85 3gqg h ALA 12 Ca 0.19 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 3gqg h ALA 12 Cb 0.36 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 3gqg h ALA 12 CO 0.00 0.34 0.07 1.25 0.00 0.00 0.00 179.25 180.91 3gqg h LEU 13 N 0.36 0.30 -1.60 0.00 5.85 -1.22 -2.56 115.31 116.43 3gqg h LEU 13 Ca 0.05 -0.20 -0.02 0.00 0.84 0.00 0.00 57.88 58.56 3gqg h LEU 13 Cb 0.74 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.68 3gqg h LEU 13 CO 0.05 0.41 0.05 -0.25 -0.34 0.00 0.00 178.44 178.36 3gqg h TRP 14 N 0.16 0.30 -0.99 1.25 2.91 -1.20 0.20 115.95 118.58 3gqg h TRP 14 Ca 0.07 -0.01 0.05 0.00 1.13 0.00 0.00 58.89 60.12 3gqg h TRP 14 Cb 0.22 -0.09 -0.06 0.00 -0.51 0.00 0.00 29.16 28.72 3gqg h TRP 14 CO -0.00 0.28 0.64 1.03 -1.03 0.00 0.00 178.44 179.36 3gqg h SER 15 N 0.30 1.06 0.04 2.65 0.87 -0.99 0.19 113.55 117.68 3gqg h SER 15 Ca 0.07 -0.01 -0.12 0.00 -1.23 0.00 0.00 61.79 60.51 3gqg h SER 15 Cb 0.13 -0.24 0.01 0.00 -0.44 0.00 0.00 62.40 61.87 3gqg h SER 15 CO -0.00 0.71 -0.51 0.11 -0.53 0.00 0.00 176.83 176.61 3gqg h LYS 16 N 1.22 0.27 0.00 2.24 1.57 -0.68 -3.39 116.57 117.80 3gqg h LYS 16 Ca 0.40 -0.35 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3gqg h LYS 16 Cb 0.05 0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.47 3gqg h LYS 16 CO -0.14 1.08 -1.02 0.44 -0.57 0.00 0.00 179.45 179.25 3gqg n ILE 17 N -4.31 0.00 -0.33 1.86 -5.35 0.52 -4.51 119.36 107.24 3gqg n ILE 17 Ca -0.11 -0.08 0.28 0.00 -0.27 0.00 0.00 62.75 62.57 3gqg n ILE 17 Cb 0.65 0.91 0.60 0.00 -1.74 0.00 0.00 39.64 40.06 3gqg n ILE 17 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 3gqg h GLY 18 N 4.52 0.84 0.81 3.28 0.00 -0.81 -0.05 103.07 111.66 3gqg h GLY 18 Ca 0.00 -0.13 0.17 0.00 0.00 0.00 0.00 47.33 47.37 3gqg h GLY 18 CO 0.00 -0.12 0.43 0.07 0.00 0.00 0.00 176.54 176.92 3gqg h LYS 19 N 0.24 0.00 -0.67 4.80 2.10 -1.81 -1.81 116.57 119.42 3gqg h LYS 19 Ca 0.61 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.26 3gqg h LYS 19 Cb 1.85 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.18 3gqg h LYS 19 CO -0.22 0.00 0.00 0.43 -2.00 0.00 0.00 179.45 177.66 3gqg n SER 20 N -4.31 4.86 -0.32 7.07 7.64 -0.03 -4.68 113.62 123.85 3gqg n SER 20 Ca 0.11 -2.46 0.11 0.00 1.01 0.00 0.00 58.87 57.64 3gqg n SER 20 Cb 0.67 -0.59 0.29 0.00 -1.01 0.00 0.00 64.21 63.57 3gqg n SER 20 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3gqg h ALA 21 N 4.19 1.49 0.12 -0.43 0.00 -1.42 0.31 119.26 123.51 3gqg h ALA 21 Ca 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 3gqg h ALA 21 Cb 1.49 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.27 3gqg h ALA 21 CO 0.25 -0.14 -0.06 -0.44 0.00 0.00 0.00 179.25 178.86 3gqg h ASP 22 N 0.63 -0.13 -0.63 0.00 3.32 -1.85 -0.37 116.42 117.38 3gqg h ASP 22 Ca 0.54 -0.08 -0.03 0.00 0.02 0.00 0.00 57.03 57.48 3gqg h ASP 22 Cb 0.87 0.03 -0.03 0.00 0.22 0.00 0.00 39.33 40.42 3gqg h ASP 22 CO -0.41 -0.01 0.26 0.00 -1.72 0.00 0.00 179.24 177.36 3gqg h ALA 23 N 0.63 0.82 -0.90 3.45 0.00 -1.81 -1.74 119.26 119.72 3gqg h ALA 23 Ca -0.02 -0.17 0.11 0.00 0.00 0.00 0.00 54.91 54.83 3gqg h ALA 23 Cb 0.20 -0.25 -0.08 0.00 0.00 0.00 0.00 17.79 17.66 3gqg h ALA 23 CO 0.03 0.42 0.53 0.82 0.00 0.00 0.00 179.25 181.05 3gqg h ILE 24 N 0.88 0.90 -0.29 0.00 2.04 -0.76 -1.03 117.51 119.25 3gqg h ILE 24 Ca 0.21 -0.30 -0.02 0.00 1.00 0.00 0.00 64.86 65.75 3gqg h ILE 24 Cb 0.19 -0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.23 3gqg h ILE 24 CO -0.02 0.16 0.10 1.23 0.00 0.00 0.00 178.15 179.62 3gqg h GLY 25 N 0.86 0.47 0.91 5.37 0.00 -0.35 0.60 103.07 110.93 3gqg h GLY 25 Ca 0.44 -0.27 -0.03 0.00 0.00 0.00 0.00 47.33 47.47 3gqg h GLY 25 CO -0.26 0.26 0.09 -0.57 0.00 0.00 0.00 176.54 176.06 3gqg h ASN 26 N 0.31 0.50 -0.75 0.19 -0.00 -1.05 -1.11 115.58 113.67 3gqg h ASN 26 Ca 0.09 -0.22 -0.04 0.00 -0.00 0.00 0.00 56.30 56.13 3gqg h ASN 26 Cb 0.22 -0.13 -0.03 0.00 -0.00 0.00 0.00 38.32 38.38 3gqg h ASN 26 CO -0.00 0.59 0.31 -0.78 -0.00 0.00 0.00 177.43 177.54 3gqg h ASP 27 N 0.38 1.03 -0.21 1.15 1.82 -1.07 -0.00 116.42 119.52 3gqg h ASP 27 Ca 0.11 -0.17 -0.16 0.00 -0.39 0.00 0.00 57.03 56.42 3gqg h ASP 27 Cb 0.28 -0.27 0.00 0.00 0.68 0.00 0.00 39.33 40.02 3gqg h ASP 27 CO -0.00 0.92 -0.50 0.00 -1.61 0.00 0.00 179.24 178.05 3gqg h ALA 28 N 1.15 0.34 -0.31 -0.78 0.00 -0.59 -1.02 119.26 118.05 3gqg h ALA 28 Ca 0.25 -0.49 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 3gqg h ALA 28 Cb 0.20 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3gqg h ALA 28 CO -0.02 0.52 -0.24 -0.07 0.00 0.00 0.00 179.25 179.44 3gqg h LEU 29 N 0.42 0.62 -0.62 0.00 3.38 -1.18 -0.69 115.31 117.24 3gqg h LEU 29 Ca -0.00 -0.21 -0.02 0.00 0.09 0.00 0.00 57.88 57.73 3gqg h LEU 29 Cb 1.11 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.66 3gqg h LEU 29 CO 0.11 0.84 0.30 0.28 0.09 0.00 0.00 178.44 180.07 3gqg h SER 30 N 0.54 0.81 -0.33 -0.43 0.02 -0.91 -2.27 113.55 110.98 3gqg h SER 30 Ca 0.08 -0.13 -0.10 0.00 -0.84 0.00 0.00 61.79 60.80 3gqg h SER 30 Cb 0.70 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 63.01 3gqg h SER 30 CO 0.05 0.71 -0.14 0.03 -1.14 0.00 0.00 176.83 176.35 3gqg h ARG 31 N 0.85 0.78 -0.25 3.45 3.08 -0.79 -2.75 114.38 118.76 3gqg h ARG 31 Ca 0.21 -0.27 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3gqg h ARG 31 Cb 0.11 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.09 3gqg h ARG 31 CO -0.03 0.87 0.16 1.98 -1.07 0.00 0.00 179.97 181.89 3gqg h MET 32 N 0.70 0.32 0.00 0.04 4.05 -0.78 -0.80 114.93 118.47 3gqg h MET 32 Ca 0.11 -0.02 -0.04 0.00 -0.28 0.00 0.00 59.70 59.47 3gqg h MET 32 Cb 0.62 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 31.35 3gqg h MET 32 CO 0.04 0.21 -0.21 -0.84 0.23 0.00 0.00 176.91 176.35 3gqg h ILE 33 N 0.33 0.40 0.10 1.77 3.07 -1.35 0.04 117.51 121.87 3gqg h ILE 33 Ca 0.09 -1.35 -0.29 0.00 1.55 0.00 0.00 64.86 64.86 3gqg h ILE 33 Cb -0.03 2.02 -0.01 0.00 -0.27 0.00 0.00 36.82 38.53 3gqg h ILE 33 CO -0.02 0.20 -1.54 0.58 -1.05 0.00 0.00 178.15 176.32 3gqg h VAL 34 N 0.00 0.90 0.01 0.16 2.07 -1.32 -3.25 116.25 114.81 3gqg h VAL 34 Ca -0.00 -2.34 -0.23 0.00 0.82 0.00 0.00 66.70 64.95 3gqg h VAL 34 Cb 1.01 2.56 -0.03 0.00 -1.52 0.00 0.00 31.29 33.31 3gqg h VAL 34 CO 0.03 0.68 -1.16 0.58 0.02 0.00 0.00 177.57 177.72 3gqg h VAL 35 N -0.34 1.53 -2.15 2.57 2.07 -1.23 -3.37 116.25 115.34 3gqg h VAL 35 Ca -0.34 -3.27 -0.58 0.00 0.82 0.00 0.00 66.70 63.33 3gqg h VAL 35 Cb 1.74 2.77 -0.41 0.00 -1.52 0.00 0.00 31.29 33.87 3gqg h VAL 35 CO 0.01 0.88 -0.77 -1.22 0.02 0.00 0.00 177.57 176.50 3gqg n TYR 36 N -3.30 2.52 0.27 1.57 4.01 0.00 -4.95 117.16 117.28 3gqg n TYR 36 Ca -0.04 -3.97 0.08 0.00 -0.16 0.00 0.00 57.90 53.81 3gqg n TYR 36 Cb 0.97 -0.49 0.37 0.00 -0.31 0.00 0.00 39.34 39.88 3gqg n TYR 36 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3gqg n PRO 37 N 0.77 0.09 0.27 -0.72 -0.04 -1.23 -0.53 135.00 133.62 3gqg n PRO 37 Ca 0.28 0.46 0.14 0.00 -0.04 0.00 0.00 63.50 64.33 3gqg n PRO 37 Cb 0.45 -1.73 0.79 0.00 -0.04 0.00 0.00 33.50 32.97 3gqg n PRO 37 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 3gqg h GLN 38 N 0.00 0.00 0.00 0.54 -0.00 -1.90 -1.76 115.11 111.99 3gqg h GLN 38 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 3gqg h GLN 38 Cb 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.64 3gqg h GLN 38 CO 0.00 0.08 0.00 1.79 -0.00 0.00 0.00 178.83 180.70 3gqg h THR 39 N 0.00 0.00 0.00 1.86 1.35 -1.12 -2.81 112.91 112.19 3gqg h THR 39 Ca -0.00 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 65.67 3gqg h THR 39 Cb 0.25 0.90 0.00 0.00 -1.73 0.00 0.00 68.15 67.57 3gqg h THR 39 CO 0.01 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.57 3gqg n LYS 40 N -2.39 0.19 -0.02 4.72 5.02 -0.66 -2.44 118.16 122.57 3gqg n LYS 40 Ca 0.01 0.49 0.21 0.00 -2.02 0.00 0.00 58.31 57.00 3gqg n LYS 40 Cb 0.18 -1.92 0.69 0.00 -0.02 0.00 0.00 35.03 33.96 3gqg n LYS 40 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3gqg h THR 41 N 0.00 0.72 0.00 -0.18 1.35 -1.71 -1.70 112.91 111.38 3gqg h THR 41 Ca 0.00 -0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 3gqg h THR 41 Cb 0.26 0.71 0.00 0.00 -1.73 0.00 0.00 68.15 67.39 3gqg h THR 41 CO 0.00 0.00 -0.09 -1.22 -0.25 0.00 0.00 175.52 173.96 3gqg n TYR 42 N -4.37 0.38 -1.07 4.73 4.01 -1.02 -3.65 117.16 116.17 3gqg n TYR 42 Ca 0.11 0.11 0.09 0.00 -0.16 0.00 0.00 57.90 58.05 3gqg n TYR 42 Cb 0.64 -0.65 0.17 0.00 -0.31 0.00 0.00 39.34 39.19 3gqg n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3gqg n PHE 43 N -1.82 0.24 0.30 -0.72 3.72 -0.65 -4.74 117.46 113.78 3gqg n PHE 43 Ca 0.06 -0.99 0.19 0.00 -0.05 0.00 0.00 57.45 56.66 3gqg n PHE 43 Cb 0.38 -0.20 1.01 0.00 -0.94 0.00 0.00 39.48 39.73 3gqg n PHE 43 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 3gqg h SER 44 N 0.47 0.00 0.09 4.37 4.64 -1.61 -0.85 113.55 120.66 3gqg h SER 44 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3gqg h SER 44 Cb 1.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 3gqg h SER 44 CO 0.06 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 176.02 3gqg n HIS 45 N -2.88 0.00 -4.60 4.77 1.44 -1.26 -4.66 115.22 108.04 3gqg n HIS 45 Ca -0.02 0.00 -0.34 0.00 -2.01 0.00 0.00 57.72 55.35 3gqg n HIS 45 Cb 0.09 -0.05 -0.12 0.00 0.12 0.00 0.00 29.99 30.03 3gqg n HIS 45 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 3gqg s TRP 46 N -2.11 2.93 0.07 -1.40 0.51 -0.33 -5.01 118.94 113.61 3gqg s TRP 46 Ca 0.39 -0.22 0.13 0.00 -2.12 0.00 0.00 56.10 54.28 3gqg s TRP 46 Cb 0.19 -1.81 0.21 0.00 -0.81 0.00 0.00 33.47 31.25 3gqg s TRP 46 CO 0.34 0.10 1.51 -1.00 -0.51 0.00 0.00 176.95 177.39 3gqg h PRO 47 N 6.00 0.00 -2.11 4.98 0.13 -1.84 -3.38 132.00 135.79 3gqg h PRO 47 Ca -0.38 0.00 -0.79 0.00 -0.87 0.00 0.00 66.00 63.96 3gqg h PRO 47 Cb 1.19 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.04 3gqg h PRO 47 CO 0.56 0.62 1.05 -0.40 -0.23 0.00 0.00 178.00 179.61 3gqg n ASP 48 N -3.43 7.46 -3.74 1.44 5.75 -1.26 -4.85 116.55 117.91 3gqg n ASP 48 Ca 0.00 -3.78 -0.42 0.00 -0.01 0.00 0.00 54.79 50.59 3gqg n ASP 48 Cb 0.71 -1.11 -0.00 0.00 -1.03 0.00 0.00 41.12 39.69 3gqg n ASP 48 CO 0.00 0.00 0.00 0.52 -0.11 0.00 0.00 177.20 177.61 3gqg n VAL 49 N -0.33 3.88 -3.86 2.12 0.31 -1.26 -4.58 118.33 114.61 3gqg n VAL 49 Ca 0.51 -3.53 -0.11 0.00 -0.01 0.00 0.00 64.34 61.20 3gqg n VAL 49 Cb 0.24 -2.50 -0.12 0.00 -0.91 0.00 0.00 33.84 30.56 3gqg n VAL 49 CO 0.00 0.00 0.00 0.42 -1.32 0.00 0.00 176.83 175.93 3gqg s THR 50 N 1.98 0.04 0.23 2.52 -4.23 -1.26 -5.06 115.64 109.87 3gqg s THR 50 Ca 0.46 -0.35 -0.29 0.00 -1.18 0.00 0.00 61.69 60.32 3gqg s THR 50 Cb 0.13 -0.27 -0.16 0.00 1.34 0.00 0.00 72.50 73.54 3gqg s THR 50 CO -0.05 -0.19 0.80 -0.81 -0.54 0.00 0.00 174.62 173.83 3gqg n PRO 51 N 2.30 0.68 -1.31 3.99 -0.04 -1.26 -1.57 135.00 137.80 3gqg n PRO 51 Ca -0.17 0.24 -0.12 0.00 -0.04 0.00 0.00 63.50 63.40 3gqg n PRO 51 Cb 0.57 -1.46 -0.05 0.00 -0.04 0.00 0.00 33.50 32.52 3gqg n PRO 51 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3gqg n GLY 52 N 1.65 1.16 3.78 0.55 0.00 -1.26 -4.97 105.19 106.09 3gqg n GLY 52 Ca 0.14 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.87 3gqg n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3gqg s SER 53 N -2.27 3.81 0.29 1.61 1.04 -0.61 -4.62 113.70 112.94 3gqg s SER 53 Ca 0.00 1.15 0.00 0.00 0.48 0.00 0.00 55.95 57.58 3gqg s SER 53 Cb 0.00 -1.81 0.51 0.00 0.10 0.00 0.00 66.02 64.82 3gqg s SER 53 CO 0.00 -2.38 1.88 -0.65 0.98 0.00 0.00 173.24 173.06 3gqg h PRO 54 N -1.38 1.03 -0.16 4.02 0.11 -1.89 0.45 132.00 134.18 3gqg h PRO 54 Ca -0.49 -0.06 -0.18 0.00 0.11 0.00 0.00 66.00 65.37 3gqg h PRO 54 Cb 1.30 -0.23 -0.00 0.00 0.11 0.00 0.00 31.00 32.18 3gqg h PRO 54 CO 0.60 0.68 -0.64 0.45 -0.21 0.00 0.00 178.00 178.88 3gqg h HIS 55 N 1.06 0.77 -0.61 0.65 3.86 -1.91 -2.09 115.15 116.88 3gqg h HIS 55 Ca 0.44 -0.30 -0.09 0.00 -1.16 0.00 0.00 60.37 59.25 3gqg h HIS 55 Cb 0.30 -0.13 -0.02 0.00 1.06 0.00 0.00 27.41 28.61 3gqg h HIS 55 CO -0.00 1.07 0.01 0.82 0.86 0.00 0.00 177.93 180.69 3gqg h ILE 56 N 0.43 1.26 0.09 2.45 1.08 -1.66 -0.26 117.51 120.90 3gqg h ILE 56 Ca -0.01 -1.14 -0.00 0.00 -0.39 0.00 0.00 64.86 63.31 3gqg h ILE 56 Cb 1.22 0.79 0.00 0.00 -3.07 0.00 0.00 36.82 35.76 3gqg h ILE 56 CO 0.12 0.42 -0.04 0.50 -0.69 0.00 0.00 178.15 178.46 3gqg h LYS 57 N 0.97 -0.11 -0.29 2.37 3.64 -0.00 0.62 116.57 123.76 3gqg h LYS 57 Ca 0.17 0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.54 3gqg h LYS 57 Cb 0.55 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.38 3gqg h LYS 57 CO 0.03 0.27 0.07 0.00 -2.27 0.00 0.00 179.45 177.55 3gqg h ALA 58 N 0.35 1.58 -0.09 5.00 0.00 -1.42 -2.42 119.26 122.26 3gqg h ALA 58 Ca -0.01 -0.12 -0.21 0.00 0.00 0.00 0.00 54.91 54.57 3gqg h ALA 58 Cb 0.43 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.09 3gqg h ALA 58 CO 0.02 0.32 -0.79 1.25 0.00 0.00 0.00 179.25 180.06 3gqg h HIS 59 N 0.42 0.75 -0.04 0.00 -0.00 -0.82 -2.88 115.15 112.58 3gqg h HIS 59 Ca 0.10 -0.34 0.01 0.00 -0.00 0.00 0.00 60.37 60.14 3gqg h HIS 59 Cb 0.17 -0.11 -0.00 0.00 -0.00 0.00 0.00 27.41 27.47 3gqg h HIS 59 CO 0.01 1.14 0.03 0.78 -0.00 0.00 0.00 177.93 179.88 3gqg h GLY 60 N 1.00 0.00 0.99 5.26 0.00 -0.38 -0.38 103.07 109.57 3gqg h GLY 60 Ca -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.28 3gqg h GLY 60 CO 0.14 0.00 0.32 0.50 0.00 0.00 0.00 176.54 177.51 3gqg h LYS 61 N 0.00 0.75 -0.25 4.80 1.57 -1.29 -2.29 116.57 119.86 3gqg h LYS 61 Ca 0.02 -0.07 -0.09 0.00 -1.87 0.00 0.00 60.65 58.64 3gqg h LYS 61 Cb 0.07 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.23 3gqg h LYS 61 CO -0.00 0.55 -0.19 0.87 -0.57 0.00 0.00 179.45 180.11 3gqg h LYS 62 N 0.74 0.56 0.12 3.15 1.57 -1.06 -2.05 116.57 119.61 3gqg h LYS 62 Ca 0.20 -0.28 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 3gqg h LYS 62 Cb 0.00 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 3gqg h LYS 62 CO -0.04 0.86 -0.06 0.28 -0.57 0.00 0.00 179.45 179.92 3gqg h VAL 63 N 0.27 0.95 0.00 0.50 2.07 -1.31 -0.25 116.25 118.48 3gqg h VAL 63 Ca 0.05 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 3gqg h VAL 63 Cb 0.73 1.12 -0.00 0.00 -1.52 0.00 0.00 31.29 31.62 3gqg h VAL 63 CO 0.05 0.07 -0.03 0.24 0.02 0.00 0.00 177.57 177.92 3gqg h MET 64 N -0.29 0.00 -0.62 1.57 2.86 -1.49 0.62 114.93 117.58 3gqg h MET 64 Ca -0.02 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.59 3gqg h MET 64 Cb 0.24 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.87 3gqg h MET 64 CO 0.03 0.03 0.27 0.78 1.06 0.00 0.00 176.91 179.07 3gqg h GLY 65 N 1.92 0.95 1.60 8.32 0.00 -0.83 0.41 103.07 115.44 3gqg h GLY 65 Ca -0.00 -0.46 -0.13 0.00 0.00 0.00 0.00 47.33 46.74 3gqg h GLY 65 CO 0.00 0.44 -0.44 -1.33 0.00 0.00 0.00 176.54 175.22 3gqg h GLY 66 N 0.97 0.47 1.07 4.60 0.00 0.87 -1.00 103.07 110.07 3gqg h GLY 66 Ca 0.21 -0.48 -0.16 0.00 0.00 0.00 0.00 47.33 46.90 3gqg h GLY 66 CO -0.02 0.44 -0.42 -2.22 0.00 0.00 0.00 176.54 174.31 3gqg h ILE 67 N 0.36 1.29 -0.94 2.60 1.08 -0.76 -0.28 117.51 120.86 3gqg h ILE 67 Ca 0.03 -1.61 0.01 0.00 -0.39 0.00 0.00 64.86 62.90 3gqg h ILE 67 Cb 0.92 1.59 -0.05 0.00 -3.07 0.00 0.00 36.82 36.20 3gqg h ILE 67 CO 0.08 0.52 0.62 0.00 -0.69 0.00 0.00 178.15 178.68 3gqg h ALA 68 N 0.70 1.32 0.10 1.87 0.00 -0.82 0.24 119.26 122.67 3gqg h ALA 68 Ca 0.03 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.88 3gqg h ALA 68 Cb 1.02 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3gqg h ALA 68 CO 0.10 0.63 -0.15 1.25 0.00 0.00 0.00 179.25 181.07 3gqg h LEU 69 N 1.27 -0.42 -1.15 0.00 5.85 -1.01 -0.96 115.31 118.91 3gqg h LEU 69 Ca 0.34 0.05 0.05 0.00 0.84 0.00 0.00 57.88 59.16 3gqg h LEU 69 Cb -0.14 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 40.99 3gqg h LEU 69 CO -0.07 -0.23 0.59 0.00 -0.34 0.00 0.00 178.44 178.39 3gqg h ALA 70 N 0.54 1.49 -0.54 1.25 0.00 -0.40 -0.27 119.26 121.34 3gqg h ALA 70 Ca 0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 3gqg h ALA 70 Cb 0.32 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 3gqg h ALA 70 CO -0.08 0.39 0.18 0.28 0.00 0.00 0.00 179.25 180.03 3gqg h VAL 71 N 1.06 1.23 0.00 0.00 2.07 -0.04 -1.42 116.25 119.14 3gqg h VAL 71 Ca 0.38 -0.76 -0.06 0.00 0.82 0.00 0.00 66.70 67.08 3gqg h VAL 71 Cb 0.14 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 3gqg h VAL 71 CO -0.13 0.28 -0.27 0.77 0.02 0.00 0.00 177.57 178.25 3gqg h SER 72 N 0.74 0.00 -0.76 0.57 4.64 -0.29 -2.93 113.55 115.51 3gqg h SER 72 Ca 0.17 0.00 -0.28 0.00 -0.47 0.00 0.00 61.79 61.22 3gqg h SER 72 Cb 0.26 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 62.18 3gqg h SER 72 CO -0.01 0.27 0.33 0.29 -0.87 0.00 0.00 176.83 176.84 3gqg n LYS 73 N -3.95 3.28 0.26 4.77 4.76 -0.20 -4.72 118.16 122.37 3gqg n LYS 73 Ca -0.02 -3.08 0.17 0.00 -2.87 0.00 0.00 58.31 52.51 3gqg n LYS 73 Cb 0.34 -2.18 0.70 0.00 -1.84 0.00 0.00 35.03 32.05 3gqg n LYS 73 CO 0.00 0.00 0.00 0.97 -1.37 0.00 0.00 177.40 177.00 3gqg h ILE 74 N 2.18 0.00 0.00 -0.18 2.10 -1.08 -1.28 117.51 119.26 3gqg h ILE 74 Ca 0.34 -0.43 0.00 0.00 1.08 0.00 0.00 64.86 65.85 3gqg h ILE 74 Cb 2.40 1.38 0.00 0.00 -1.09 0.00 0.00 36.82 39.51 3gqg h ILE 74 CO 0.79 0.00 0.00 0.44 -1.08 0.00 0.00 178.15 178.30 3gqg h ASP 75 N 0.00 0.00 -1.54 2.19 3.32 -1.87 -3.38 116.42 115.14 3gqg h ASP 75 Ca 0.00 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.74 3gqg h ASP 75 Cb 0.45 0.00 -0.25 0.00 0.22 0.00 0.00 39.33 39.75 3gqg h ASP 75 CO 0.00 0.00 -0.67 -0.62 -1.72 0.00 0.00 179.24 176.23 3gqg s ASP 76 N -4.86 -0.25 0.35 6.45 2.15 -0.50 -5.00 116.67 115.02 3gqg s ASP 76 Ca 0.09 -2.10 0.13 0.00 0.43 0.00 0.00 52.55 51.09 3gqg s ASP 76 Cb 0.10 1.00 0.66 0.00 -0.30 0.00 0.00 42.92 44.39 3gqg s ASP 76 CO 0.58 -0.12 1.78 -0.07 -0.17 0.00 0.00 175.17 177.18 3gqg h LEU 77 N 5.54 0.00 0.60 -1.34 3.38 -1.71 -1.54 115.31 120.24 3gqg h LEU 77 Ca 0.13 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.07 3gqg h LEU 77 Cb 1.04 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.79 3gqg h LEU 77 CO 0.15 0.42 -0.34 0.50 0.09 0.00 0.00 178.44 179.26 3gqg h LYS 78 N 0.00 -0.84 -0.25 1.13 3.64 -1.90 -0.05 116.57 118.29 3gqg h LYS 78 Ca -0.00 0.06 0.01 0.00 -1.27 0.00 0.00 60.65 59.44 3gqg h LYS 78 Cb 0.75 0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 32.74 3gqg h LYS 78 CO 0.05 -0.56 0.15 1.15 -2.27 0.00 0.00 179.45 177.97 3gqg h THR 79 N -0.88 1.03 -0.67 1.00 2.02 -1.93 -2.68 112.91 110.80 3gqg h THR 79 Ca -0.08 -0.10 0.11 0.00 0.77 0.00 0.00 66.41 67.11 3gqg h THR 79 Cb 0.70 0.70 -0.08 0.00 -1.74 0.00 0.00 68.15 67.72 3gqg h THR 79 CO 0.10 0.05 0.25 1.23 0.37 0.00 0.00 175.52 177.53 3gqg h GLY 80 N 0.30 0.97 -2.91 2.16 0.00 -1.04 -2.69 103.07 99.85 3gqg h GLY 80 Ca 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.30 3gqg h GLY 80 CO -0.05 -0.05 0.00 1.04 0.00 0.00 0.00 176.54 177.48 3gqg n LEU 81 N -5.00 5.04 -0.15 3.11 4.77 -0.05 -4.67 117.00 120.04 3gqg n LEU 81 Ca 0.11 -2.85 0.02 0.00 -0.03 0.00 0.00 56.01 53.26 3gqg n LEU 81 Cb 0.33 -0.62 0.30 0.00 -2.33 0.00 0.00 43.42 41.10 3gqg n LEU 81 CO 0.20 0.68 1.21 -0.03 -1.33 0.00 0.00 177.39 178.12 3gqg h MET 82 N 3.41 0.85 -0.31 3.23 4.05 -1.13 0.22 114.93 125.25 3gqg h MET 82 Ca 0.00 -0.05 -0.12 0.00 -0.28 0.00 0.00 59.70 59.25 3gqg h MET 82 Cb 1.72 -0.19 -0.01 0.00 -0.80 0.00 0.00 31.60 32.33 3gqg h MET 82 CO 0.37 0.57 -0.28 0.93 0.23 0.00 0.00 176.91 178.72 3gqg h GLU 83 N 0.88 0.73 -0.32 0.39 5.08 -1.84 -0.38 114.58 119.12 3gqg h GLU 83 Ca 0.24 -0.38 -0.06 0.00 -1.00 0.00 0.00 59.36 58.15 3gqg h GLU 83 Cb -0.10 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 3gqg h GLU 83 CO -0.05 1.00 -0.08 -0.07 -1.00 0.00 0.00 179.01 178.81 3gqg h LEU 84 N 0.49 0.50 -0.24 1.33 3.38 -1.72 -1.19 115.31 117.86 3gqg h LEU 84 Ca 0.05 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 3gqg h LEU 84 Cb 0.85 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.46 3gqg h LEU 84 CO 0.07 0.62 0.11 -1.28 0.09 0.00 0.00 178.44 178.05 3gqg h SER 85 N 0.49 0.32 -0.71 -0.43 0.87 -0.25 -1.69 113.55 112.15 3gqg h SER 85 Ca 0.10 -0.14 0.06 0.00 -1.23 0.00 0.00 61.79 60.57 3gqg h SER 85 Cb 0.44 -0.08 -0.04 0.00 -0.44 0.00 0.00 62.40 62.28 3gqg h SER 85 CO 0.02 0.37 0.47 -0.08 -0.53 0.00 0.00 176.83 177.08 3gqg h GLU 86 N 0.25 0.75 -0.33 2.24 4.57 -0.68 -0.57 114.58 120.81 3gqg h GLU 86 Ca 0.08 -0.04 -0.08 0.00 -1.18 0.00 0.00 59.36 58.14 3gqg h GLU 86 Cb 0.14 -0.17 -0.01 0.00 -0.16 0.00 0.00 28.75 28.55 3gqg h GLU 86 CO -0.01 0.49 -0.10 0.37 -1.18 0.00 0.00 179.01 178.58 3gqg h GLN 87 N 0.77 0.65 -0.02 1.92 5.75 -0.70 -1.95 115.11 121.53 3gqg h GLN 87 Ca 0.30 -0.26 -0.14 0.00 -0.15 0.00 0.00 58.65 58.40 3gqg h GLN 87 Cb 0.20 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.70 3gqg h GLN 87 CO -0.09 0.84 -0.65 0.45 -2.65 0.00 0.00 178.83 176.72 3gqg h HIS 88 N 0.43 0.09 0.45 3.99 3.86 -0.86 -1.48 115.15 121.63 3gqg h HIS 88 Ca 0.08 -0.04 -0.02 0.00 -1.16 0.00 0.00 60.37 59.23 3gqg h HIS 88 Cb 0.61 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 29.07 3gqg h HIS 88 CO 0.05 0.70 -0.21 0.00 0.86 0.00 0.00 177.93 179.33 3gqg h ALA 89 N 1.29 -0.70 0.08 2.45 0.00 -1.05 0.54 119.26 121.86 3gqg h ALA 89 Ca -0.01 -0.13 -0.35 0.00 0.00 0.00 0.00 54.91 54.42 3gqg h ALA 89 Cb 1.16 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 19.15 3gqg h ALA 89 CO 0.09 -0.66 -1.99 0.98 0.00 0.00 0.00 179.25 177.68 3gqg n TYR 90 N -4.66 0.95 0.03 0.00 4.19 -0.74 -2.56 117.16 114.37 3gqg n TYR 90 Ca -0.07 0.24 -0.19 0.00 3.31 0.00 0.00 57.90 61.18 3gqg n TYR 90 Cb 0.24 -1.12 -0.11 0.00 0.49 0.00 0.00 39.34 38.84 3gqg n TYR 90 CO 0.00 0.00 0.00 -0.22 0.91 0.00 0.00 176.86 177.55 3gqg h LYS 91 N -0.18 0.59 0.00 2.98 1.63 -1.60 -3.38 116.57 116.61 3gqg h LYS 91 Ca -0.45 -0.64 -0.14 0.00 -0.85 0.00 0.00 60.65 58.56 3gqg h LYS 91 Cb 1.87 0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 33.65 3gqg h LYS 91 CO -0.02 1.24 -2.05 1.28 -3.45 0.00 0.00 179.45 176.46 3gqg n LEU 92 N -4.00 0.00 -3.95 5.20 4.77 -0.59 -5.00 117.00 113.43 3gqg n LEU 92 Ca -0.11 0.00 -0.28 0.00 -0.03 0.00 0.00 56.01 55.59 3gqg n LEU 92 Cb 0.80 0.20 0.00 0.00 -2.33 0.00 0.00 43.42 42.09 3gqg n LEU 92 CO 0.52 0.20 -0.04 0.54 -1.33 0.00 0.00 177.39 177.28 3gqg n ARG 93 N -2.40 -4.35 -2.89 3.23 5.12 0.18 -4.90 116.66 110.65 3gqg n ARG 93 Ca -0.15 0.51 -0.42 0.00 -1.93 0.00 0.00 57.85 55.86 3gqg n ARG 93 Cb 0.76 -5.11 -0.04 0.00 -1.16 0.00 0.00 32.46 26.92 3gqg n ARG 93 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 3gqg s VAL 94 N -3.54 4.82 0.13 1.55 1.01 -0.57 -4.99 120.40 118.81 3gqg s VAL 94 Ca 0.38 1.55 -0.31 0.00 0.00 0.00 0.00 61.98 63.60 3gqg s VAL 94 Cb -0.20 -4.13 -0.11 0.00 0.00 0.00 0.00 36.38 31.94 3gqg s VAL 94 CO 0.86 -0.10 1.82 -0.67 0.00 0.00 0.00 175.10 177.02 3gqg n ASP 95 N 6.04 4.00 0.32 3.32 -0.08 -1.26 -4.85 116.55 124.05 3gqg n ASP 95 Ca 0.06 1.00 0.20 0.00 -1.51 0.00 0.00 54.79 54.53 3gqg n ASP 95 Cb 0.47 -1.54 1.06 0.00 2.34 0.00 0.00 41.12 43.46 3gqg n ASP 95 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 3gqg h PRO 96 N 8.32 0.00 -0.58 -0.67 0.11 -1.99 -0.99 132.00 136.20 3gqg h PRO 96 Ca -0.46 0.00 0.17 0.00 0.11 0.00 0.00 66.00 65.82 3gqg h PRO 96 Cb 1.22 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.31 3gqg h PRO 96 CO 0.95 0.00 0.47 0.00 -0.21 0.00 0.00 178.00 179.20 3gqg h ALA 97 N 1.84 2.45 0.00 -0.75 0.00 -2.01 -1.35 119.26 119.45 3gqg h ALA 97 Ca 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 3gqg h ALA 97 Cb 0.15 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3gqg h ALA 97 CO 0.00 -0.76 -0.17 -0.91 0.00 0.00 0.00 179.25 177.41 3gqg h ASN 98 N 0.00 0.00 -0.25 0.00 2.35 -1.54 -2.69 115.58 113.46 3gqg h ASN 98 Ca 0.27 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 56.00 3gqg h ASN 98 Cb 1.20 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.56 3gqg h ASN 98 CO -0.00 0.17 0.10 -0.26 -1.65 0.00 0.00 177.43 175.79 3gqg h PHE 99 N 0.00 0.43 -0.35 1.19 0.04 -1.42 -1.34 116.94 115.48 3gqg h PHE 99 Ca -0.00 -0.01 -0.12 0.00 2.80 0.00 0.00 57.97 60.64 3gqg h PHE 99 Cb 0.92 -0.13 -0.01 0.00 2.20 0.00 0.00 35.95 38.92 3gqg h PHE 99 CO 0.00 0.36 -0.26 0.87 -0.60 0.00 0.00 178.31 178.68 3gqg h LYS 100 N 0.43 0.71 0.03 1.51 1.57 -1.58 0.49 116.57 119.74 3gqg h LYS 100 Ca 0.11 -0.30 -0.00 0.00 -1.87 0.00 0.00 60.65 58.59 3gqg h LYS 100 Cb 0.12 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.41 3gqg h LYS 100 CO -0.01 0.89 -0.02 0.82 -0.57 0.00 0.00 179.45 180.57 3gqg h ILE 101 N 0.61 1.13 -0.64 1.86 2.04 -1.42 -1.59 117.51 119.50 3gqg h ILE 101 Ca 0.08 -0.51 -0.04 0.00 1.00 0.00 0.00 64.86 65.39 3gqg h ILE 101 Cb 0.76 1.47 -0.03 0.00 -0.74 0.00 0.00 36.82 38.28 3gqg h ILE 101 CO 0.06 0.13 0.24 0.25 0.00 0.00 0.00 178.15 178.84 3gqg h LEU 102 N -0.26 0.87 -0.40 1.44 5.85 -1.05 -2.21 115.31 119.55 3gqg h LEU 102 Ca -0.00 -0.13 0.01 0.00 0.84 0.00 0.00 57.88 58.60 3gqg h LEU 102 Cb 0.25 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 3gqg h LEU 102 CO 0.01 0.79 0.24 0.78 -0.34 0.00 0.00 178.44 179.92 3gqg h ASN 103 N 0.93 0.41 -0.79 1.25 2.35 -0.69 0.61 115.58 119.65 3gqg h ASN 103 Ca 0.22 -0.00 0.11 0.00 -0.55 0.00 0.00 56.30 56.08 3gqg h ASN 103 Cb 0.20 -0.09 -0.08 0.00 0.05 0.00 0.00 38.32 38.40 3gqg h ASN 103 CO -0.02 0.29 0.41 -0.74 -1.65 0.00 0.00 177.43 175.73 3gqg h HIS 104 N 0.50 0.74 -0.49 1.19 2.76 -0.87 -2.06 115.15 116.91 3gqg h HIS 104 Ca 0.15 0.03 -0.09 0.00 -2.20 0.00 0.00 60.37 58.27 3gqg h HIS 104 Cb -0.02 -0.21 -0.02 0.00 1.55 0.00 0.00 27.41 28.72 3gqg h HIS 104 CO -0.06 0.25 -0.03 0.00 -1.30 0.00 0.00 177.93 176.78 3gqg h ILE 106 N 0.75 1.11 -0.47 0.00 2.04 -0.46 0.11 117.51 120.59 3gqg h ILE 106 Ca 0.14 -0.26 -0.13 0.00 1.00 0.00 0.00 64.86 65.61 3gqg h ILE 106 Cb 0.56 0.29 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 3gqg h ILE 106 CO 0.03 0.14 -0.21 -0.07 0.00 0.00 0.00 178.15 178.04 3gqg h LEU 107 N 0.75 1.00 -0.75 1.44 3.38 -0.86 -0.00 115.31 120.26 3gqg h LEU 107 Ca 0.23 -0.39 -0.06 0.00 0.09 0.00 0.00 57.88 57.75 3gqg h LEU 107 Cb 0.02 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.46 3gqg h LEU 107 CO -0.06 1.17 0.25 0.58 0.09 0.00 0.00 178.44 180.47 3gqg h VAL 108 N 0.82 1.26 0.05 1.22 2.07 -0.71 -0.08 116.25 120.88 3gqg h VAL 108 Ca 0.11 -0.89 -0.00 0.00 0.82 0.00 0.00 66.70 66.74 3gqg h VAL 108 Cb 0.78 0.42 0.00 0.00 -1.52 0.00 0.00 31.29 30.97 3gqg h VAL 108 CO 0.06 0.35 -0.02 0.58 0.02 0.00 0.00 177.57 178.57 3gqg h VAL 109 N 1.11 1.13 -0.77 2.57 2.07 -0.43 -1.65 116.25 120.28 3gqg h VAL 109 Ca 0.24 -0.56 -0.03 0.00 0.82 0.00 0.00 66.70 67.17 3gqg h VAL 109 Cb 0.29 1.50 -0.04 0.00 -1.52 0.00 0.00 31.29 31.52 3gqg h VAL 109 CO -0.01 0.14 0.36 0.40 0.02 0.00 0.00 177.57 178.48 3gqg h ILE 110 N -0.31 1.24 -0.98 4.57 2.04 -0.87 -1.53 117.51 121.67 3gqg h ILE 110 Ca -0.01 -0.70 0.06 0.00 1.00 0.00 0.00 64.86 65.21 3gqg h ILE 110 Cb 0.28 0.27 -0.06 0.00 -0.74 0.00 0.00 36.82 36.57 3gqg h ILE 110 CO 0.01 0.29 0.63 -1.28 0.00 0.00 0.00 178.15 177.80 3gqg h SER 111 N 1.09 1.02 -0.21 1.72 0.87 -0.82 0.27 113.55 117.49 3gqg h SER 111 Ca 0.26 0.01 -0.10 0.00 -1.23 0.00 0.00 61.79 60.73 3gqg h SER 111 Cb 0.13 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 61.86 3gqg h SER 111 CO -0.03 0.66 -0.19 0.71 -0.53 0.00 0.00 176.83 177.45 3gqg h THR 112 N 1.16 1.26 0.00 2.23 1.35 -0.42 -3.14 112.91 115.36 3gqg h THR 112 Ca 0.41 -1.24 -0.26 0.00 -0.55 0.00 0.00 66.41 64.77 3gqg h THR 112 Cb 0.12 1.21 -0.05 0.00 -1.73 0.00 0.00 68.15 67.71 3gqg h THR 112 CO -0.16 0.41 -2.11 0.23 -0.25 0.00 0.00 175.52 173.64 3gqg n MET 113 N -4.14 0.67 -3.10 4.72 2.00 -0.66 -4.57 117.12 112.04 3gqg n MET 113 Ca 0.00 0.02 -0.22 0.00 0.00 0.00 0.00 57.70 57.50 3gqg n MET 113 Cb 0.40 -1.59 -0.04 0.00 0.00 0.00 0.00 33.22 31.99 3gqg n MET 113 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 175.97 177.16 3gqg n PHE 114 N -2.71 1.74 0.26 2.03 3.01 0.87 -4.94 117.46 117.72 3gqg n PHE 114 Ca -0.23 -3.89 0.09 0.00 1.01 0.00 0.00 57.45 54.43 3gqg n PHE 114 Cb 0.99 -0.45 0.66 0.00 -0.01 0.00 0.00 39.48 40.68 3gqg n PHE 114 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3gqg h PRO 115 N 3.04 0.00 -0.00 -1.08 0.13 -1.70 -0.86 132.00 131.53 3gqg h PRO 115 Ca 0.11 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 65.02 3gqg h PRO 115 Cb 0.78 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.91 3gqg h PRO 115 CO 0.63 0.05 -0.92 0.87 -0.23 0.00 0.00 178.00 178.40 3gqg h LYS 116 N 0.00 0.38 0.00 0.86 1.57 -1.92 -3.27 116.57 114.20 3gqg h LYS 116 Ca -0.00 -0.41 -0.13 0.00 -1.87 0.00 0.00 60.65 58.24 3gqg h LYS 116 Cb 0.09 0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.50 3gqg h LYS 116 CO 0.01 1.08 -0.64 0.93 -0.57 0.00 0.00 179.45 180.25 3gqg h GLU 117 N 0.22 0.00 -3.11 3.15 3.07 -1.84 -3.37 114.58 112.69 3gqg h GLU 117 Ca -0.07 0.00 -0.73 0.00 -0.50 0.00 0.00 59.36 58.06 3gqg h GLU 117 Cb 1.55 0.00 -0.09 0.00 -0.84 0.00 0.00 28.75 29.37 3gqg h GLU 117 CO 0.16 0.63 2.67 0.34 -1.40 0.00 0.00 179.01 181.41 3gqg n PHE 118 N -3.26 2.77 -0.98 4.33 7.35 -0.37 -4.78 117.46 122.52 3gqg n PHE 118 Ca 0.01 -2.88 -0.30 0.00 -0.76 0.00 0.00 57.45 53.52 3gqg n PHE 118 Cb 0.79 -2.08 0.15 0.00 0.35 0.00 0.00 39.48 38.69 3gqg n PHE 118 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gqg s THR 119 N 0.44 2.56 0.37 -2.13 -4.23 -1.26 -4.75 115.64 106.64 3gqg s THR 119 Ca 0.52 0.18 0.08 0.00 -1.18 0.00 0.00 61.69 61.29 3gqg s THR 119 Cb 0.15 -2.47 0.30 0.00 1.34 0.00 0.00 72.50 71.82 3gqg s THR 119 CO -0.06 -0.24 1.94 -0.65 -0.54 0.00 0.00 174.62 175.07 3gqg h PRO 120 N -1.70 0.68 -0.71 3.99 0.11 -1.97 -0.23 132.00 132.17 3gqg h PRO 120 Ca -0.48 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.52 3gqg h PRO 120 Cb 1.27 -0.15 -0.03 0.00 0.11 0.00 0.00 31.00 32.20 3gqg h PRO 120 CO 0.49 0.45 0.17 0.93 -0.21 0.00 0.00 178.00 179.83 3gqg h GLU 121 N 0.70 1.13 -0.65 1.05 3.07 -1.97 -1.21 114.58 116.71 3gqg h GLU 121 Ca 0.34 -0.27 -0.05 0.00 -0.50 0.00 0.00 59.36 58.87 3gqg h GLU 121 Cb 0.41 -0.15 -0.03 0.00 -0.84 0.00 0.00 28.75 28.14 3gqg h GLU 121 CO -0.12 1.00 0.19 0.00 -1.40 0.00 0.00 179.01 178.68 3gqg h ALA 122 N 1.10 0.85 0.16 3.43 0.00 -1.59 -2.97 119.26 120.25 3gqg h ALA 122 Ca 0.22 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 3gqg h ALA 122 Cb 0.38 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.92 3gqg h ALA 122 CO 0.00 0.53 -0.08 1.25 0.00 0.00 0.00 179.25 180.96 3gqg h HIS 123 N 0.94 -0.20 -0.66 0.00 6.17 -0.74 0.17 115.15 120.84 3gqg h HIS 123 Ca 0.21 -0.00 -0.06 0.00 0.71 0.00 0.00 60.37 61.22 3gqg h HIS 123 Cb 0.31 0.07 -0.03 0.00 2.52 0.00 0.00 27.41 30.28 3gqg h HIS 123 CO 0.02 0.02 0.16 -0.24 0.71 0.00 0.00 177.93 178.61 3gqg h VAL 124 N -0.40 1.25 -0.38 5.26 3.04 -1.28 0.13 116.25 123.87 3gqg h VAL 124 Ca -0.02 -0.92 -0.10 0.00 -1.01 0.00 0.00 66.70 64.65 3gqg h VAL 124 Cb 0.32 0.57 -0.01 0.00 -2.01 0.00 0.00 31.29 30.15 3gqg h VAL 124 CO 0.04 0.35 -0.16 0.28 -1.01 0.00 0.00 177.57 177.06 3gqg h SER 125 N 0.98 0.80 0.32 3.17 0.02 -1.37 -1.06 113.55 116.41 3gqg h SER 125 Ca 0.21 -0.40 -0.12 0.00 -0.84 0.00 0.00 61.79 60.64 3gqg h SER 125 Cb 0.34 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 3gqg h SER 125 CO -0.00 1.02 -0.49 0.25 -1.14 0.00 0.00 176.83 176.47 3gqg h LEU 126 N 0.58 0.22 -0.33 5.07 5.85 -0.23 -0.33 115.31 126.13 3gqg h LEU 126 Ca 0.09 -0.10 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 3gqg h LEU 126 Cb 0.70 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.66 3gqg h LEU 126 CO 0.05 0.68 0.12 -0.78 -0.34 0.00 0.00 178.44 178.16 3gqg h ASP 127 N 0.16 0.47 -0.78 1.25 3.58 -0.62 0.39 116.42 120.88 3gqg h ASP 127 Ca 0.01 -0.19 0.01 0.00 0.42 0.00 0.00 57.03 57.28 3gqg h ASP 127 Cb 0.92 -0.12 -0.04 0.00 1.72 0.00 0.00 39.33 41.81 3gqg h ASP 127 CO 0.07 0.53 0.51 0.11 -2.88 0.00 0.00 179.24 177.59 3gqg h LYS 128 N 0.39 1.02 -0.26 0.28 1.57 -0.76 0.19 116.57 118.99 3gqg h LYS 128 Ca 0.11 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.85 3gqg h LYS 128 Cb 0.22 -0.23 -0.03 0.00 0.08 0.00 0.00 32.23 32.27 3gqg h LYS 128 CO -0.01 0.68 0.11 0.35 -0.57 0.00 0.00 179.45 180.01 3gqg h PHE 129 N 1.05 0.19 -0.08 -1.35 3.57 -0.52 -0.82 116.94 118.98 3gqg h PHE 129 Ca 0.28 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.69 3gqg h PHE 129 Cb -0.12 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.56 3gqg h PHE 129 CO -0.02 0.10 -0.44 -0.07 -2.23 0.00 0.00 178.31 175.65 3gqg h LEU 130 N 0.24 0.20 -1.12 0.59 3.38 0.16 0.77 115.31 119.53 3gqg h LEU 130 Ca 0.11 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.93 3gqg h LEU 130 Cb 0.06 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 3gqg h LEU 130 CO -0.10 0.62 -0.03 0.28 0.09 0.00 0.00 178.44 179.29 3gqg h SER 131 N 0.16 0.55 -0.45 -0.43 0.02 -0.66 -0.42 113.55 112.32 3gqg h SER 131 Ca 0.01 -0.12 -0.11 0.00 -0.84 0.00 0.00 61.79 60.73 3gqg h SER 131 Cb 0.84 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.23 3gqg h SER 131 CO 0.07 0.64 -0.17 1.23 -1.14 0.00 0.00 176.83 177.46 3gqg h GLY 132 N 0.89 0.98 0.55 -3.77 0.00 0.22 -1.07 103.07 100.87 3gqg h GLY 132 Ca 0.11 -0.85 0.08 0.00 0.00 0.00 0.00 47.33 46.67 3gqg h GLY 132 CO 0.02 0.78 0.37 -2.08 0.00 0.00 0.00 176.54 175.62 3gqg h VAL 133 N 0.74 0.90 -0.78 4.60 2.07 -0.65 -0.24 116.25 122.89 3gqg h VAL 133 Ca 0.11 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 3gqg h VAL 133 Cb 0.73 0.19 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 3gqg h VAL 133 CO 0.06 0.12 0.46 0.00 0.02 0.00 0.00 177.57 178.23 3gqg h ALA 134 N 1.40 0.99 -0.55 1.67 0.00 -0.77 0.32 119.26 122.32 3gqg h ALA 134 Ca 0.34 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 55.05 3gqg h ALA 134 Cb 0.30 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3gqg h ALA 134 CO -0.24 0.47 -0.06 1.25 0.00 0.00 0.00 179.25 180.67 3gqg h LEU 135 N 1.07 1.00 -0.66 0.00 5.85 -0.63 -2.51 115.31 119.42 3gqg h LEU 135 Ca 0.28 -0.30 -0.12 0.00 0.84 0.00 0.00 57.88 58.57 3gqg h LEU 135 Cb -0.03 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 40.72 3gqg h LEU 135 CO -0.05 1.08 -0.25 0.00 -0.34 0.00 0.00 178.44 178.88 3gqg h ALA 136 N 1.01 0.84 0.00 1.25 0.00 -0.64 -2.67 119.26 119.04 3gqg h ALA 136 Ca 0.15 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.65 3gqg h ALA 136 Cb 0.61 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 3gqg h ALA 136 CO 0.04 0.64 -0.12 -0.07 0.00 0.00 0.00 179.25 179.74 3gqg h LEU 137 N 0.68 0.00 -0.24 0.00 3.38 -0.76 -1.19 115.31 117.18 3gqg h LEU 137 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 3gqg h LEU 137 Cb 0.77 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.52 3gqg h LEU 137 CO 0.06 0.12 -0.07 0.00 0.09 0.00 0.00 178.44 178.64 3gqg n ALA 138 N -2.22 2.71 -0.24 1.53 0.00 -0.96 -4.43 120.51 116.89 3gqg n ALA 138 Ca -0.01 -0.26 0.04 0.00 0.00 0.00 0.00 53.44 53.20 3gqg n ALA 138 Cb 0.27 -1.36 0.16 0.00 0.00 0.00 0.00 19.45 18.52 3gqg n ALA 138 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3gqg h GLU 139 N 0.58 0.39 -0.13 0.00 4.57 -1.09 -1.70 114.58 117.20 3gqg h GLU 139 Ca 0.00 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 3gqg h GLU 139 Cb 0.31 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.81 3gqg h GLU 139 CO 0.00 0.26 0.00 0.54 -1.18 0.00 0.00 179.01 178.63 3gqg n ARG 140 N -5.03 1.62 -0.05 1.92 5.12 -1.26 -4.41 116.66 114.57 3gqg n ARG 140 Ca 0.12 -0.92 -0.15 0.00 -1.93 0.00 0.00 57.85 54.97 3gqg n ARG 140 Cb 0.38 -1.39 -0.08 0.00 -1.16 0.00 0.00 32.46 30.21 3gqg n ARG 140 CO 0.00 0.00 0.00 1.88 -1.93 0.00 0.00 177.63 177.58 3gqg h TYR 141 N 1.90 0.66 0.00 -1.55 -1.99 -1.59 -3.48 116.97 110.91 3gqg h TYR 141 Ca 0.00 -0.26 0.00 0.00 2.00 0.00 0.00 58.73 60.47 3gqg h TYR 141 Cb 0.42 -0.11 0.00 0.00 2.00 0.00 0.00 36.73 39.03 3gqg h TYR 141 CO 0.08 1.00 0.00 2.89 -0.00 0.00 0.00 178.16 182.13