#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 4.36 0.73 1.04 1.43 -1.26 -5.06 118.68 119.91 3gqg s LEU 2 Ca 0.00 1.34 -0.07 0.00 -1.03 0.00 0.00 54.13 54.37 3gqg s LEU 2 Cb 0.00 -3.22 0.07 0.00 0.03 0.00 0.00 46.19 43.07 3gqg s LEU 2 CO 0.00 -0.12 1.04 -0.94 0.23 0.00 0.00 176.35 176.56 3gqg s SER 3 N 0.66 4.69 0.29 2.29 1.04 -1.26 -4.86 113.70 116.55 3gqg s SER 3 Ca 0.41 0.43 0.02 0.00 0.48 0.00 0.00 55.95 57.29 3gqg s SER 3 Cb -0.19 -1.03 0.56 0.00 0.10 0.00 0.00 66.02 65.46 3gqg s SER 3 CO 0.21 -1.69 1.86 0.44 0.98 0.00 0.00 173.24 175.04 3gqg h ASP 4 N -0.68 0.91 -0.41 7.02 3.32 -1.99 -0.04 116.42 124.55 3gqg h ASP 4 Ca -0.44 0.04 0.07 0.00 0.02 0.00 0.00 57.03 56.71 3gqg h ASP 4 Cb 1.31 -0.15 -0.06 0.00 0.22 0.00 0.00 39.33 40.65 3gqg h ASP 4 CO 0.59 0.51 0.05 0.50 -1.72 0.00 0.00 179.24 179.17 3gqg h LYS 5 N 0.99 0.17 -0.50 3.56 3.64 -1.99 0.98 116.57 123.43 3gqg h LYS 5 Ca 0.47 -0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.80 3gqg h LYS 5 Cb 0.44 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.20 3gqg h LYS 5 CO -0.23 0.11 0.16 -0.44 -2.27 0.00 0.00 179.45 176.78 3gqg h ASP 6 N 0.17 0.71 -0.74 4.20 3.32 -1.65 -1.43 116.42 121.00 3gqg h ASP 6 Ca 0.20 -0.20 -0.05 0.00 0.02 0.00 0.00 57.03 57.00 3gqg h ASP 6 Cb 0.27 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.60 3gqg h ASP 6 CO -0.29 0.72 0.27 0.11 -1.72 0.00 0.00 179.24 178.33 3gqg h LYS 7 N 0.67 1.13 -0.30 3.56 1.57 -0.47 -0.97 116.57 121.77 3gqg h LYS 7 Ca 0.16 -0.22 -0.03 0.00 -1.87 0.00 0.00 60.65 58.69 3gqg h LYS 7 Cb 0.26 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.38 3gqg h LYS 7 CO -0.01 0.94 0.06 0.00 -0.57 0.00 0.00 179.45 179.88 3gqg h ALA 8 N 1.19 0.39 -0.52 3.86 0.00 -0.72 -1.47 119.26 121.99 3gqg h ALA 8 Ca 0.25 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.92 3gqg h ALA 8 Cb 0.25 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 3gqg h ALA 8 CO -0.02 0.06 0.08 0.00 0.00 0.00 0.00 179.25 179.37 3gqg h ALA 9 N 0.89 0.69 -0.31 0.00 0.00 -0.84 0.86 119.26 120.55 3gqg h ALA 9 Ca 0.09 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 3gqg h ALA 9 Cb 0.31 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3gqg h ALA 9 CO 0.00 0.44 0.02 0.28 0.00 0.00 0.00 179.25 179.99 3gqg h VAL 10 N 0.75 1.25 -0.23 0.00 2.07 -1.13 -0.69 116.25 118.26 3gqg h VAL 10 Ca 0.16 -0.90 -0.00 0.00 0.82 0.00 0.00 66.70 66.78 3gqg h VAL 10 Cb 0.41 1.22 -0.01 0.00 -1.52 0.00 0.00 31.29 31.39 3gqg h VAL 10 CO 0.01 0.29 0.14 0.03 0.02 0.00 0.00 177.57 178.06 3gqg h ARG 11 N 0.35 0.31 -0.27 1.57 3.08 -1.13 0.10 114.38 118.39 3gqg h ARG 11 Ca 0.09 -0.03 0.05 0.00 0.07 0.00 0.00 59.98 60.16 3gqg h ARG 11 Cb 0.40 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.34 3gqg h ARG 11 CO 0.01 0.24 -0.01 0.00 -1.07 0.00 0.00 179.97 179.15 3gqg h ALA 12 N 1.05 0.23 -0.48 0.04 0.00 -0.72 -0.45 119.26 118.93 3gqg h ALA 12 Ca 0.08 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 3gqg h ALA 12 Cb 0.01 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3gqg h ALA 12 CO -0.02 -0.42 0.17 1.25 0.00 0.00 0.00 179.25 180.23 3gqg h LEU 13 N 0.07 0.67 -1.55 0.00 5.85 -0.67 -2.64 115.31 117.04 3gqg h LEU 13 Ca 0.13 -0.19 -0.05 0.00 0.84 0.00 0.00 57.88 58.62 3gqg h LEU 13 Cb 0.18 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 3gqg h LEU 13 CO -0.23 0.68 -0.23 -0.25 -0.34 0.00 0.00 178.44 178.07 3gqg h TRP 14 N 0.63 0.00 -0.91 1.25 2.91 -0.55 -0.17 115.95 119.11 3gqg h TRP 14 Ca 0.16 0.00 0.01 0.00 1.13 0.00 0.00 58.89 60.19 3gqg h TRP 14 Cb 0.23 0.00 -0.05 0.00 -0.51 0.00 0.00 29.16 28.84 3gqg h TRP 14 CO 0.01 0.23 0.60 1.03 -1.03 0.00 0.00 178.44 179.28 3gqg h SER 15 N 0.00 1.03 0.06 2.65 0.87 -0.72 0.22 113.55 117.66 3gqg h SER 15 Ca -0.00 -0.02 -0.18 0.00 -1.23 0.00 0.00 61.79 60.35 3gqg h SER 15 Cb 0.41 -0.26 0.02 0.00 -0.44 0.00 0.00 62.40 62.13 3gqg h SER 15 CO 0.03 0.74 -0.75 0.11 -0.53 0.00 0.00 176.83 176.43 3gqg h LYS 16 N 1.22 0.41 -0.01 2.24 1.57 -1.16 -3.40 116.57 117.45 3gqg h LYS 16 Ca 0.34 -0.52 0.00 0.00 -1.87 0.00 0.00 60.65 58.60 3gqg h LYS 16 Cb -0.12 0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.35 3gqg h LYS 16 CO -0.08 1.18 -0.37 0.44 -0.57 0.00 0.00 179.45 180.05 3gqg n ILE 17 N -4.13 0.00 -0.14 1.86 -5.35 -0.16 -4.65 119.36 106.79 3gqg n ILE 17 Ca -0.12 -0.31 0.12 0.00 -0.27 0.00 0.00 62.75 62.17 3gqg n ILE 17 Cb 0.76 1.11 0.47 0.00 -1.74 0.00 0.00 39.64 40.24 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 2.89 0.73 2.00 3.28 0.00 -0.75 -0.40 103.07 110.81 3gqg h GLY 18 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 3gqg h GLY 18 CO 0.00 0.11 0.00 0.28 0.00 0.00 0.00 176.54 176.93 3gqg n LYS 19 N -4.48 0.14 -0.60 4.80 5.02 -1.26 -1.55 118.16 120.22 3gqg n LYS 19 Ca 0.12 0.61 0.08 0.00 -2.02 0.00 0.00 58.31 57.10 3gqg n LYS 19 Cb 0.41 -1.93 0.33 0.00 -0.02 0.00 0.00 35.03 33.82 3gqg n LYS 19 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 3gqg n SER 20 N -2.22 4.63 -0.27 4.39 7.64 -0.16 -4.68 113.62 122.96 3gqg n SER 20 Ca -0.01 -2.65 0.05 0.00 1.01 0.00 0.00 58.87 57.27 3gqg n SER 20 Cb 0.05 -0.56 0.19 0.00 -1.01 0.00 0.00 64.21 62.88 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 3.35 1.12 -0.14 -0.43 0.00 -1.39 -0.28 119.26 121.48 3gqg h ALA 21 Ca 0.00 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3gqg h ALA 21 Cb 1.51 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 3gqg h ALA 21 CO 0.27 -0.12 0.08 -0.44 0.00 0.00 0.00 179.25 179.04 3gqg h ASP 22 N 0.56 0.18 -0.55 0.00 3.32 -1.85 0.22 116.42 118.30 3gqg h ASP 22 Ca 0.41 -0.08 -0.09 0.00 0.02 0.00 0.00 57.03 57.29 3gqg h ASP 22 Cb 0.56 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 40.04 3gqg h ASP 22 CO -0.35 0.21 0.01 0.00 -1.72 0.00 0.00 179.24 177.39 3gqg h ALA 23 N 0.98 0.93 -0.64 3.45 0.00 -1.78 -1.95 119.26 120.24 3gqg h ALA 23 Ca 0.05 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3gqg h ALA 23 Cb 0.07 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 3gqg h ALA 23 CO -0.01 0.64 0.36 0.82 0.00 0.00 0.00 179.25 181.07 3gqg h ILE 24 N 0.92 1.20 -0.63 0.00 2.04 -0.74 -1.56 117.51 118.74 3gqg h ILE 24 Ca 0.17 -0.49 0.02 0.00 1.00 0.00 0.00 64.86 65.56 3gqg h ILE 24 Cb 0.51 0.35 -0.03 0.00 -0.74 0.00 0.00 36.82 36.91 3gqg h ILE 24 CO 0.03 0.21 0.40 1.23 0.00 0.00 0.00 178.15 180.02 3gqg h GLY 25 N 0.88 0.89 0.93 5.37 0.00 -0.66 0.16 103.07 110.65 3gqg h GLY 25 Ca 0.23 -0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.24 3gqg h GLY 25 CO -0.04 0.29 0.10 -0.57 0.00 0.00 0.00 176.54 176.32 3gqg h ASN 26 N 0.81 0.25 -0.41 0.19 -0.00 -1.09 -1.77 115.58 113.56 3gqg h ASN 26 Ca 0.24 -0.10 -0.01 0.00 -0.00 0.00 0.00 56.30 56.43 3gqg h ASN 26 Cb -0.05 -0.06 -0.02 0.00 -0.00 0.00 0.00 38.32 38.19 3gqg h ASN 26 CO -0.07 0.27 0.20 -0.78 -0.00 0.00 0.00 177.43 177.06 3gqg h ASP 27 N 0.20 0.52 -0.18 1.15 1.82 -0.91 -0.83 116.42 118.20 3gqg h ASP 27 Ca 0.07 -0.12 -0.02 0.00 -0.39 0.00 0.00 57.03 56.57 3gqg h ASP 27 Cb 0.08 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 39.95 3gqg h ASP 27 CO -0.01 0.49 0.02 0.00 -1.61 0.00 0.00 179.24 178.13 3gqg h ALA 28 N 1.05 0.24 -0.44 -0.78 0.00 -0.51 -1.56 119.26 117.26 3gqg h ALA 28 Ca 0.14 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 3gqg h ALA 28 Cb 0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 3gqg h ALA 28 CO -0.02 -0.07 -0.09 -0.07 0.00 0.00 0.00 179.25 179.00 3gqg h LEU 29 N 0.08 0.77 -0.68 0.00 3.38 -1.30 -1.71 115.31 115.85 3gqg h LEU 29 Ca 0.05 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 3gqg h LEU 29 Cb 0.34 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.85 3gqg h LEU 29 CO 0.01 0.89 0.41 0.28 0.09 0.00 0.00 178.44 180.11 3gqg h SER 30 N 0.71 0.82 -0.39 -0.43 0.02 -1.00 -1.93 113.55 111.35 3gqg h SER 30 Ca 0.12 -0.06 -0.10 0.00 -0.84 0.00 0.00 61.79 60.91 3gqg h SER 30 Cb 0.56 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.88 3gqg h SER 30 CO 0.03 0.64 -0.15 0.03 -1.14 0.00 0.00 176.83 176.24 3gqg h ARG 31 N 0.92 0.79 -0.31 3.45 3.08 -1.13 -1.72 114.38 119.46 3gqg h ARG 31 Ca 0.24 -0.33 0.06 0.00 0.07 0.00 0.00 59.98 60.03 3gqg h ARG 31 Cb -0.03 -0.03 -0.06 0.00 0.08 0.00 0.00 29.97 29.92 3gqg h ARG 31 CO -0.05 0.95 -0.10 1.98 -1.07 0.00 0.00 179.97 181.68 3gqg h MET 32 N 0.60 -0.03 -0.00 0.04 4.05 -1.04 0.77 114.93 119.32 3gqg h MET 32 Ca 0.09 0.00 -0.17 0.00 -0.28 0.00 0.00 59.70 59.35 3gqg h MET 32 Cb 0.69 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 31.47 3gqg h MET 32 CO 0.05 -0.02 -0.79 -0.84 0.23 0.00 0.00 176.91 175.54 3gqg h ILE 33 N -0.03 1.56 -0.00 1.77 3.07 -1.25 0.94 117.51 123.57 3gqg h ILE 33 Ca 0.15 -2.68 -0.07 0.00 1.55 0.00 0.00 64.86 63.81 3gqg h ILE 33 Cb 0.26 2.45 0.01 0.00 -0.27 0.00 0.00 36.82 39.27 3gqg h ILE 33 CO -0.34 0.77 -0.27 0.58 -1.05 0.00 0.00 178.15 177.83 3gqg h VAL 34 N 0.01 1.53 0.00 0.16 2.07 -0.98 -3.26 116.25 115.78 3gqg h VAL 34 Ca -0.01 -1.94 -0.20 0.00 0.82 0.00 0.00 66.70 65.37 3gqg h VAL 34 Cb 1.40 2.73 -0.03 0.00 -1.52 0.00 0.00 31.29 33.87 3gqg h VAL 34 CO 0.10 0.53 -1.08 0.58 0.02 0.00 0.00 177.57 177.73 3gqg h VAL 35 N -0.46 1.21 -2.17 2.57 2.07 0.54 -3.38 116.25 116.64 3gqg h VAL 35 Ca -0.03 -2.85 -0.59 0.00 0.82 0.00 0.00 66.70 64.05 3gqg h VAL 35 Cb 1.02 2.57 -0.41 0.00 -1.52 0.00 0.00 31.29 32.95 3gqg h VAL 35 CO 0.05 0.69 -0.77 -1.22 0.02 0.00 0.00 177.57 176.34 3gqg n TYR 36 N -3.21 2.21 0.30 1.57 4.01 0.32 -4.96 117.16 117.41 3gqg n TYR 36 Ca -0.04 -3.95 0.19 0.00 -0.16 0.00 0.00 57.90 53.94 3gqg n TYR 36 Cb 0.90 -0.47 1.00 0.00 -0.31 0.00 0.00 39.34 40.46 3gqg n TYR 36 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3gqg h PRO 37 N 4.20 0.00 0.00 -0.72 0.13 -1.72 0.12 132.00 134.01 3gqg h PRO 37 Ca 0.16 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.27 3gqg h PRO 37 Cb 0.74 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.87 3gqg h PRO 37 CO 0.70 0.00 -0.07 -0.56 -0.23 0.00 0.00 178.00 177.84 3gqg h GLN 38 N 0.00 0.00 0.00 0.86 -0.00 -1.90 -1.39 115.11 112.68 3gqg h GLN 38 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.67 3gqg h GLN 38 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.76 3gqg h GLN 38 CO -0.00 0.07 0.00 0.25 -0.00 0.00 0.00 178.83 179.15 3gqg n THR 39 N -3.85 1.01 0.32 1.86 -2.24 0.03 -2.01 114.28 109.41 3gqg n THR 39 Ca -0.02 0.31 0.12 0.00 -2.27 0.00 0.00 64.05 62.18 3gqg n THR 39 Cb 0.16 -1.18 0.53 0.00 -2.10 0.00 0.00 70.33 67.74 3gqg n THR 39 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3gqg n LYS 40 N -1.90 0.19 0.24 -0.78 5.02 -0.52 -2.47 118.16 117.93 3gqg n LYS 40 Ca 0.02 0.49 0.16 0.00 -2.02 0.00 0.00 58.31 56.96 3gqg n LYS 40 Cb 0.17 -1.92 0.85 0.00 -0.02 0.00 0.00 35.03 34.11 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 0.53 -0.01 -0.18 1.35 -1.61 -0.03 112.91 112.97 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 0.91 0.00 0.00 -1.73 0.00 0.00 68.15 67.59 3gqg h THR 41 CO 0.00 0.00 -0.11 -1.22 -0.25 0.00 0.00 175.52 173.94 3gqg n TYR 42 N -3.89 0.00 -0.99 4.73 4.01 -1.03 -3.80 117.16 116.19 3gqg n TYR 42 Ca -0.00 0.00 0.09 0.00 -0.16 0.00 0.00 57.90 57.82 3gqg n TYR 42 Cb 0.22 -0.10 0.12 0.00 -0.31 0.00 0.00 39.34 39.28 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 -0.56 0.00 0.30 -0.72 3.72 -0.04 -4.73 117.46 115.44 3gqg n PHE 43 Ca 0.16 -0.91 0.11 0.00 -0.05 0.00 0.00 57.45 56.77 3gqg n PHE 43 Cb 0.30 -0.14 0.60 0.00 -0.94 0.00 0.00 39.48 39.31 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 0.00 0.00 0.24 4.37 4.64 -1.63 -0.84 113.55 120.33 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 0.96 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.05 3gqg h SER 44 CO 0.00 0.00 -0.17 0.00 -0.87 0.00 0.00 176.83 175.79 3gqg n HIS 45 N -2.66 0.00 -3.87 4.77 1.44 -1.26 -4.82 115.22 108.81 3gqg n HIS 45 Ca -0.01 0.00 -0.34 0.00 -2.01 0.00 0.00 57.72 55.35 3gqg n HIS 45 Cb 0.47 -0.12 -0.05 0.00 0.12 0.00 0.00 29.99 30.40 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 -2.42 3.57 -0.71 -1.40 0.51 -0.32 -5.01 118.94 113.15 3gqg s TRP 46 Ca 0.28 0.43 0.25 0.00 -2.12 0.00 0.00 56.10 54.94 3gqg s TRP 46 Cb 0.20 -1.88 0.58 0.00 -0.81 0.00 0.00 33.47 31.56 3gqg s TRP 46 CO 0.48 0.66 1.53 -0.35 -0.51 0.00 0.00 176.95 178.76 3gqg n PRO 47 N 1.19 0.25 -2.95 4.98 -0.04 -1.26 -4.39 135.00 132.79 3gqg n PRO 47 Ca -0.13 0.13 -0.26 0.00 -0.04 0.00 0.00 63.50 63.20 3gqg n PRO 47 Cb 0.53 -1.71 -0.04 0.00 -0.04 0.00 0.00 33.50 32.24 3gqg n PRO 47 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 3gqg n ASP 48 N -2.11 4.03 -4.08 3.54 5.75 -1.26 -4.95 116.55 117.48 3gqg n ASP 48 Ca 0.04 -3.60 -0.43 0.00 -0.01 0.00 0.00 54.79 50.80 3gqg n ASP 48 Cb 0.43 -0.56 0.00 0.00 -1.03 0.00 0.00 41.12 39.96 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 -0.19 4.14 -4.10 2.12 0.31 -1.26 -4.69 118.33 114.65 3gqg n VAL 49 Ca 0.30 -4.24 -0.14 0.00 -0.01 0.00 0.00 64.34 60.26 3gqg n VAL 49 Cb 0.44 -2.43 -0.11 0.00 -0.91 0.00 0.00 33.84 30.83 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 1.55 0.69 0.17 2.52 -4.23 -1.26 -5.03 115.64 110.05 3gqg s THR 50 Ca 0.43 -1.28 -0.32 0.00 -1.18 0.00 0.00 61.69 59.35 3gqg s THR 50 Cb 0.06 -0.89 -0.11 0.00 1.34 0.00 0.00 72.50 72.91 3gqg s THR 50 CO -0.00 -0.44 1.65 -2.16 -0.54 0.00 0.00 174.62 173.13 3gqg s PRO 51 N -2.01 4.17 0.00 3.99 0.04 -1.26 -2.12 135.00 137.81 3gqg s PRO 51 Ca -0.04 2.47 0.00 0.00 0.04 0.00 0.00 61.00 63.46 3gqg s PRO 51 Cb -0.07 -3.20 0.00 0.00 0.04 0.00 0.00 34.50 31.26 3gqg s PRO 51 CO -0.00 -0.69 0.00 0.41 0.04 0.00 0.00 177.00 176.76 3gqg n GLY 52 N 3.90 0.42 3.57 0.56 0.00 -1.26 -5.01 105.19 107.37 3gqg n GLY 52 Ca 0.15 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.85 3gqg n GLY 52 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gqg n SER 53 N -0.25 -0.62 -0.21 1.61 3.41 -0.90 -4.56 113.62 112.10 3gqg n SER 53 Ca 0.00 0.37 0.01 0.00 -0.26 0.00 0.00 58.87 58.99 3gqg n SER 53 Cb 0.12 -1.37 0.12 0.00 -0.26 0.00 0.00 64.21 62.82 3gqg n SER 53 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 175.04 174.23 3gqg h PRO 54 N -1.80 0.39 -0.41 4.33 0.11 -1.90 0.21 132.00 132.93 3gqg h PRO 54 Ca -0.44 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 65.60 3gqg h PRO 54 Cb 1.28 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 3gqg h PRO 54 CO 0.39 0.26 0.07 0.45 -0.21 0.00 0.00 178.00 178.96 3gqg h HIS 55 N 0.40 0.71 -0.36 0.65 3.86 -1.90 -1.37 115.15 117.14 3gqg h HIS 55 Ca 0.33 -0.10 -0.16 0.00 -1.16 0.00 0.00 60.37 59.28 3gqg h HIS 55 Cb 0.43 -0.20 -0.01 0.00 1.06 0.00 0.00 27.41 28.70 3gqg h HIS 55 CO -0.18 0.69 -0.42 0.82 0.86 0.00 0.00 177.93 179.71 3gqg h ILE 56 N 0.52 1.27 -0.14 2.45 1.08 -1.68 -1.65 117.51 119.38 3gqg h ILE 56 Ca 0.12 -1.60 0.03 0.00 -0.39 0.00 0.00 64.86 63.03 3gqg h ILE 56 Cb 0.36 1.44 -0.03 0.00 -3.07 0.00 0.00 36.82 35.52 3gqg h ILE 56 CO 0.01 0.53 -0.06 0.50 -0.69 0.00 0.00 178.15 178.44 3gqg h LYS 57 N 0.73 -0.04 -0.33 2.37 3.64 -0.55 0.64 116.57 123.03 3gqg h LYS 57 Ca 0.05 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.28 3gqg h LYS 57 Cb 1.01 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.83 3gqg h LYS 57 CO 0.10 -0.03 -0.40 0.00 -2.27 0.00 0.00 179.45 176.86 3gqg h ALA 58 N 1.09 0.69 -0.29 5.00 0.00 -1.19 -2.64 119.26 121.91 3gqg h ALA 58 Ca 0.07 -0.45 -0.07 0.00 0.00 0.00 0.00 54.91 54.46 3gqg h ALA 58 Cb 0.15 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3gqg h ALA 58 CO -0.17 0.67 -0.12 1.25 0.00 0.00 0.00 179.25 180.88 3gqg h HIS 59 N 0.64 0.53 -0.41 0.00 -0.00 -1.09 -2.65 115.15 112.17 3gqg h HIS 59 Ca 0.05 -0.08 -0.04 0.00 -0.00 0.00 0.00 60.37 60.30 3gqg h HIS 59 Cb 0.95 -0.14 -0.02 0.00 -0.00 0.00 0.00 27.41 28.20 3gqg h HIS 59 CO 0.05 0.60 0.09 0.78 -0.00 0.00 0.00 177.93 179.46 3gqg h GLY 60 N 0.92 0.66 0.80 5.26 0.00 -0.51 0.55 103.07 110.75 3gqg h GLY 60 Ca 0.09 -0.36 0.04 0.00 0.00 0.00 0.00 47.33 47.09 3gqg h GLY 60 CO 0.03 0.34 0.30 0.50 0.00 0.00 0.00 176.54 177.71 3gqg h LYS 61 N 0.60 0.57 -0.20 4.80 1.57 -1.27 -1.85 116.57 120.80 3gqg h LYS 61 Ca 0.14 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 58.77 3gqg h LYS 61 Cb 0.24 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 3gqg h LYS 61 CO -0.00 0.38 -0.33 0.87 -0.57 0.00 0.00 179.45 179.80 3gqg h LYS 62 N 0.59 0.57 -0.50 3.15 1.57 -1.13 -0.76 116.57 120.06 3gqg h LYS 62 Ca 0.23 -0.35 0.05 0.00 -1.87 0.00 0.00 60.65 58.71 3gqg h LYS 62 Cb 0.08 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.38 3gqg h LYS 62 CO -0.13 0.96 0.22 0.28 -0.57 0.00 0.00 179.45 180.21 3gqg h VAL 63 N 0.24 0.90 0.00 0.50 2.07 -0.88 -0.27 116.25 118.81 3gqg h VAL 63 Ca 0.01 -0.15 -0.06 0.00 0.82 0.00 0.00 66.70 67.32 3gqg h VAL 63 Cb 0.92 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.11 3gqg h VAL 63 CO 0.08 0.08 -0.30 0.24 0.02 0.00 0.00 177.57 177.68 3gqg h MET 64 N 0.43 0.00 -0.28 1.57 2.86 -1.21 -0.33 114.93 117.97 3gqg h MET 64 Ca 0.23 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.83 3gqg h MET 64 Cb 0.18 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.83 3gqg h MET 64 CO -0.19 0.30 0.02 0.78 1.06 0.00 0.00 176.91 178.88 3gqg h GLY 65 N 2.46 0.44 0.92 8.32 0.00 -0.30 0.47 103.07 115.37 3gqg h GLY 65 Ca -0.00 -0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.07 3gqg h GLY 65 CO 0.04 0.22 0.12 -1.33 0.00 0.00 0.00 176.54 175.59 3gqg h GLY 66 N 0.70 0.56 1.81 4.60 0.00 0.49 -0.89 103.07 110.35 3gqg h GLY 66 Ca 0.09 -0.32 -0.08 0.00 0.00 0.00 0.00 47.33 47.02 3gqg h GLY 66 CO 0.00 0.30 -0.31 -2.22 0.00 0.00 0.00 176.54 174.31 3gqg h ILE 67 N 0.40 1.26 -0.34 2.60 1.08 0.01 -1.64 117.51 120.88 3gqg h ILE 67 Ca 0.11 -1.25 -0.01 0.00 -0.39 0.00 0.00 64.86 63.32 3gqg h ILE 67 Cb 0.22 1.52 -0.02 0.00 -3.07 0.00 0.00 36.82 35.48 3gqg h ILE 67 CO -0.01 0.37 0.17 0.00 -0.69 0.00 0.00 178.15 178.00 3gqg h ALA 68 N 1.49 0.44 -0.43 1.87 0.00 0.23 -1.39 119.26 121.47 3gqg h ALA 68 Ca 0.03 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.91 3gqg h ALA 68 Cb 0.65 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 3gqg h ALA 68 CO 0.05 -0.01 0.11 1.25 0.00 0.00 0.00 179.25 180.65 3gqg h LEU 69 N 0.42 0.07 -0.94 0.00 5.85 -0.91 -2.22 115.31 117.58 3gqg h LEU 69 Ca 0.12 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.89 3gqg h LEU 69 Cb 0.10 0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.16 3gqg h LEU 69 CO -0.02 0.07 0.53 0.00 -0.34 0.00 0.00 178.44 178.69 3gqg h ALA 70 N 1.31 1.20 -0.79 1.25 0.00 -0.91 0.67 119.26 121.99 3gqg h ALA 70 Ca 0.21 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3gqg h ALA 70 Cb 0.23 -0.37 -0.04 0.00 0.00 0.00 0.00 17.79 17.62 3gqg h ALA 70 CO -0.24 0.66 0.39 0.28 0.00 0.00 0.00 179.25 180.34 3gqg h VAL 71 N 1.28 1.24 0.00 0.00 2.07 -0.91 -0.05 116.25 119.89 3gqg h VAL 71 Ca 0.33 -0.67 -0.03 0.00 0.82 0.00 0.00 66.70 67.14 3gqg h VAL 71 Cb -0.02 0.23 -0.00 0.00 -1.52 0.00 0.00 31.29 29.98 3gqg h VAL 71 CO -0.06 0.29 -0.16 0.77 0.02 0.00 0.00 177.57 178.43 3gqg h SER 72 N 1.11 0.00 -0.34 0.57 4.64 -0.66 -2.98 113.55 115.90 3gqg h SER 72 Ca 0.27 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.57 3gqg h SER 72 Cb 0.10 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.18 3gqg h SER 72 CO -0.04 0.16 0.01 0.29 -0.87 0.00 0.00 176.83 176.39 3gqg n LYS 73 N -3.35 3.27 0.05 4.77 4.76 0.12 -4.76 118.16 123.03 3gqg n LYS 73 Ca 0.00 -2.93 0.20 0.00 -2.87 0.00 0.00 58.31 52.71 3gqg n LYS 73 Cb 0.38 -1.94 0.73 0.00 -1.84 0.00 0.00 35.03 32.35 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 2.21 0.60 0.00 -0.18 2.10 -0.87 0.19 117.51 121.56 3gqg h ILE 74 Ca 0.02 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.96 3gqg h ILE 74 Cb 1.60 0.72 0.00 0.00 -1.09 0.00 0.00 36.82 38.05 3gqg h ILE 74 CO 0.31 0.00 0.00 0.47 -1.08 0.00 0.00 178.15 177.85 3gqg n ASP 75 N -4.12 0.68 -2.89 2.19 8.00 -1.26 -4.29 116.55 114.86 3gqg n ASP 75 Ca 0.08 0.61 -0.07 0.00 0.71 0.00 0.00 54.79 56.12 3gqg n ASP 75 Cb 0.58 -0.77 -0.01 0.00 -0.02 0.00 0.00 41.12 40.90 3gqg n ASP 75 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3gqg s ASP 76 N -4.26 -1.05 0.16 -2.24 -1.08 0.67 -5.02 116.67 103.86 3gqg s ASP 76 Ca 0.08 -1.82 -0.05 0.00 -0.52 0.00 0.00 52.55 50.24 3gqg s ASP 76 Cb 0.11 1.59 0.03 0.00 -1.46 0.00 0.00 42.92 43.19 3gqg s ASP 76 CO 0.49 -0.08 1.43 -0.07 0.52 0.00 0.00 175.17 177.46 3gqg h LEU 77 N 5.29 0.66 -0.58 -1.34 3.38 -1.71 -1.38 115.31 119.62 3gqg h LEU 77 Ca 0.08 -0.39 0.11 0.00 0.09 0.00 0.00 57.88 57.77 3gqg h LEU 77 Cb 1.09 -0.19 -0.09 0.00 0.09 0.00 0.00 40.66 41.56 3gqg h LEU 77 CO 0.07 1.14 0.09 0.50 0.09 0.00 0.00 178.44 180.32 3gqg h LYS 78 N 0.41 0.20 -0.03 1.13 3.64 -1.89 0.18 116.57 120.21 3gqg h LYS 78 Ca -0.02 -0.01 -0.13 0.00 -1.27 0.00 0.00 60.65 59.22 3gqg h LYS 78 Cb 1.24 -0.05 0.01 0.00 -0.41 0.00 0.00 32.23 33.02 3gqg h LYS 78 CO 0.12 0.14 -0.49 1.15 -2.27 0.00 0.00 179.45 178.09 3gqg h THR 79 N 0.21 1.43 -0.72 1.00 2.02 -1.92 -3.07 112.91 111.86 3gqg h THR 79 Ca 0.30 -1.95 0.07 0.00 0.77 0.00 0.00 66.41 65.60 3gqg h THR 79 Cb 0.45 2.48 -0.06 0.00 -1.74 0.00 0.00 68.15 69.29 3gqg h THR 79 CO -0.42 0.57 0.40 1.23 0.37 0.00 0.00 175.52 177.67 3gqg h GLY 80 N -0.11 1.08 -3.27 2.16 0.00 -0.84 -2.85 103.07 99.24 3gqg h GLY 80 Ca -0.05 -0.28 -0.05 0.00 0.00 0.00 0.00 47.33 46.95 3gqg h GLY 80 CO 0.10 0.15 0.06 1.04 0.00 0.00 0.00 176.54 177.88 3gqg n LEU 81 N -4.77 5.53 -0.22 3.11 4.77 0.61 -4.68 117.00 121.34 3gqg n LEU 81 Ca 0.10 -3.03 -0.03 0.00 -0.03 0.00 0.00 56.01 53.02 3gqg n LEU 81 Cb 0.21 -0.68 0.08 0.00 -2.33 0.00 0.00 43.42 40.70 3gqg n LEU 81 CO 0.28 0.69 1.10 -0.03 -1.33 0.00 0.00 177.39 178.10 3gqg h MET 82 N 3.34 0.70 -0.78 3.23 4.05 -1.40 -0.43 114.93 123.65 3gqg h MET 82 Ca 0.06 -0.04 -0.05 0.00 -0.28 0.00 0.00 59.70 59.39 3gqg h MET 82 Cb 1.98 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 32.59 3gqg h MET 82 CO 0.51 0.46 0.30 0.93 0.23 0.00 0.00 176.91 179.34 3gqg h GLU 83 N 0.72 1.18 -0.16 0.39 3.07 -1.85 -0.11 114.58 117.83 3gqg h GLU 83 Ca 0.27 -0.22 -0.09 0.00 -0.50 0.00 0.00 59.36 58.82 3gqg h GLU 83 Cb 0.10 -0.19 -0.01 0.00 -0.84 0.00 0.00 28.75 27.81 3gqg h GLU 83 CO -0.14 0.97 -0.30 -0.07 -1.40 0.00 0.00 179.01 178.07 3gqg h LEU 84 N 1.14 0.31 -0.32 1.33 3.38 -1.78 -0.51 115.31 118.87 3gqg h LEU 84 Ca 0.26 -0.11 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 3gqg h LEU 84 Cb 0.24 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 3gqg h LEU 84 CO -0.02 0.60 -0.16 -1.28 0.09 0.00 0.00 178.44 177.67 3gqg h SER 85 N 0.27 0.70 -0.54 -0.43 0.87 -0.41 -0.66 113.55 113.35 3gqg h SER 85 Ca 0.04 -0.41 -0.01 0.00 -1.23 0.00 0.00 61.79 60.18 3gqg h SER 85 Cb 0.67 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.41 3gqg h SER 85 CO 0.05 0.96 0.30 -0.33 -0.53 0.00 0.00 176.83 177.28 3gqg h GLU 86 N 0.45 0.75 -0.45 2.24 5.08 -0.74 0.11 114.58 122.01 3gqg h GLU 86 Ca 0.07 -0.08 -0.09 0.00 -1.00 0.00 0.00 59.36 58.26 3gqg h GLU 86 Cb 0.70 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 3gqg h GLU 86 CO 0.05 0.57 -0.06 0.37 -1.00 0.00 0.00 179.01 178.94 3gqg h GLN 87 N 0.72 0.85 0.00 2.33 4.15 -0.95 0.21 115.11 122.43 3gqg h GLN 87 Ca 0.19 -0.30 -0.13 0.00 0.77 0.00 0.00 58.65 59.18 3gqg h GLN 87 Cb 0.04 -0.06 -0.02 0.00 0.21 0.00 0.00 27.48 27.65 3gqg h GLN 87 CO -0.03 0.93 -0.63 0.45 -1.93 0.00 0.00 178.83 177.62 3gqg h HIS 88 N 0.69 0.00 0.00 3.99 3.86 -0.93 -1.57 115.15 121.18 3gqg h HIS 88 Ca 0.12 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.33 3gqg h HIS 88 Cb 0.59 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.06 3gqg h HIS 88 CO 0.05 0.63 -0.00 0.00 0.86 0.00 0.00 177.93 179.47 3gqg h ALA 89 N 1.37 -0.00 0.02 2.45 0.00 -0.63 -0.22 119.26 122.24 3gqg h ALA 89 Ca -0.01 -0.47 -0.33 0.00 0.00 0.00 0.00 54.91 54.10 3gqg h ALA 89 Cb 1.15 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.89 3gqg h ALA 89 CO 0.08 -0.01 -1.96 0.66 0.00 0.00 0.00 179.25 178.02 3gqg n TYR 90 N -4.62 0.76 -0.12 0.00 4.01 0.74 -3.62 117.16 114.30 3gqg n TYR 90 Ca -0.10 0.24 -0.26 0.00 -0.16 0.00 0.00 57.90 57.63 3gqg n TYR 90 Cb 0.46 -1.13 -0.11 0.00 -0.31 0.00 0.00 39.34 38.25 3gqg n TYR 90 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 3gqg n LYS 91 N -3.07 0.59 0.00 -0.72 3.00 -0.82 -4.67 118.16 112.47 3gqg n LYS 91 Ca -0.25 0.40 0.00 0.00 -0.00 0.00 0.00 58.31 58.46 3gqg n LYS 91 Cb 1.07 -1.62 -0.11 0.00 0.00 0.00 0.00 35.03 34.38 3gqg n LYS 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3gqg n LEU 92 N -4.26 0.56 -3.85 3.14 4.77 -0.65 -4.99 117.00 111.71 3gqg n LEU 92 Ca -0.44 0.25 -0.28 0.00 -0.03 0.00 0.00 56.01 55.51 3gqg n LEU 92 Cb 0.81 0.13 0.03 0.00 -2.33 0.00 0.00 43.42 42.06 3gqg n LEU 92 CO 0.12 0.17 0.09 0.54 -1.33 0.00 0.00 177.39 176.99 3gqg n ARG 93 N -2.75 -5.64 -2.47 3.23 5.12 -0.14 -4.91 116.66 109.10 3gqg n ARG 93 Ca -0.13 0.62 -0.43 0.00 -1.93 0.00 0.00 57.85 55.98 3gqg n ARG 93 Cb 0.84 -5.47 -0.02 0.00 -1.16 0.00 0.00 32.46 26.65 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 -3.37 4.28 -0.03 1.55 1.01 -0.91 -4.98 120.40 117.96 3gqg s VAL 94 Ca 0.55 1.50 -0.34 0.00 0.00 0.00 0.00 61.98 63.69 3gqg s VAL 94 Cb -0.27 -4.15 -0.12 0.00 0.00 0.00 0.00 36.38 31.84 3gqg s VAL 94 CO 0.82 -0.33 1.82 -0.67 0.00 0.00 0.00 175.10 176.73 3gqg n ASP 95 N 7.07 3.41 0.30 3.32 -0.08 -1.26 -4.84 116.55 124.46 3gqg n ASP 95 Ca 0.14 0.99 0.19 0.00 -1.51 0.00 0.00 54.79 54.60 3gqg n ASP 95 Cb 0.46 -1.39 1.01 0.00 2.34 0.00 0.00 41.12 43.54 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 8.54 0.00 -0.44 -0.67 0.11 -1.98 -1.33 132.00 136.24 3gqg h PRO 96 Ca -0.48 0.00 0.13 0.00 0.11 0.00 0.00 66.00 65.76 3gqg h PRO 96 Cb 1.27 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.36 3gqg h PRO 96 CO 0.94 0.00 0.32 0.00 -0.21 0.00 0.00 178.00 179.04 3gqg h ALA 97 N 1.88 2.41 0.00 -0.75 0.00 -2.00 -1.31 119.26 119.48 3gqg h ALA 97 Ca 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 3gqg h ALA 97 Cb 0.11 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 3gqg h ALA 97 CO 0.00 -0.54 -0.11 -0.91 0.00 0.00 0.00 179.25 177.69 3gqg h ASN 98 N 0.00 0.00 -0.75 0.00 2.35 -1.61 -2.62 115.58 112.95 3gqg h ASN 98 Ca 0.21 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.95 3gqg h ASN 98 Cb 0.84 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.17 3gqg h ASN 98 CO -0.00 0.11 0.45 -0.26 -1.65 0.00 0.00 177.43 176.08 3gqg h PHE 99 N 0.00 1.00 -0.41 1.19 0.04 -1.42 -1.33 116.94 116.00 3gqg h PHE 99 Ca -0.00 -0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.75 3gqg h PHE 99 Cb 0.47 -0.33 -0.02 0.00 2.20 0.00 0.00 35.95 38.27 3gqg h PHE 99 CO 0.00 0.67 0.17 0.87 -0.60 0.00 0.00 178.31 179.42 3gqg h LYS 100 N 1.05 0.57 -0.11 1.51 1.57 -1.58 0.66 116.57 120.25 3gqg h LYS 100 Ca 0.27 -0.07 -0.06 0.00 -1.87 0.00 0.00 60.65 58.92 3gqg h LYS 100 Cb -0.03 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 3gqg h LYS 100 CO -0.05 0.47 -0.18 0.82 -0.57 0.00 0.00 179.45 179.94 3gqg h ILE 101 N 0.57 1.38 -0.61 1.86 2.04 -1.29 -2.33 117.51 119.13 3gqg h ILE 101 Ca 0.14 -1.44 -0.09 0.00 1.00 0.00 0.00 64.86 64.47 3gqg h ILE 101 Cb 0.11 2.08 -0.02 0.00 -0.74 0.00 0.00 36.82 38.24 3gqg h ILE 101 CO -0.02 0.41 0.04 0.25 0.00 0.00 0.00 178.15 178.83 3gqg h LEU 102 N -0.12 1.01 -0.58 1.44 5.85 -1.22 -1.83 115.31 119.87 3gqg h LEU 102 Ca 0.01 -0.27 0.07 0.00 0.84 0.00 0.00 57.88 58.54 3gqg h LEU 102 Cb 0.76 -0.27 -0.06 0.00 0.37 0.00 0.00 40.66 41.46 3gqg h LEU 102 CO 0.04 1.04 0.25 0.78 -0.34 0.00 0.00 178.44 180.21 3gqg h ASN 103 N 0.96 0.30 -0.77 1.25 2.35 -0.85 0.02 115.58 118.85 3gqg h ASN 103 Ca 0.18 0.06 -0.04 0.00 -0.55 0.00 0.00 56.30 55.95 3gqg h ASN 103 Cb 0.50 0.01 -0.04 0.00 0.05 0.00 0.00 38.32 38.85 3gqg h ASN 103 CO 0.02 0.20 0.34 -0.74 -1.65 0.00 0.00 177.43 175.60 3gqg h HIS 104 N 0.46 1.15 -0.55 1.19 2.76 -1.01 -2.42 115.15 116.74 3gqg h HIS 104 Ca 0.28 -0.07 -0.07 0.00 -2.20 0.00 0.00 60.37 58.31 3gqg h HIS 104 Cb 0.28 -0.35 -0.02 0.00 1.55 0.00 0.00 27.41 28.86 3gqg h HIS 104 CO -0.14 0.85 0.07 0.00 -1.30 0.00 0.00 177.93 177.42 3gqg h ILE 106 N 0.83 1.25 -0.51 0.00 2.04 -0.63 -0.55 117.51 119.95 3gqg h ILE 106 Ca 0.17 -0.87 -0.12 0.00 1.00 0.00 0.00 64.86 65.05 3gqg h ILE 106 Cb 0.39 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 36.96 3gqg h ILE 106 CO 0.01 0.34 -0.14 -0.07 0.00 0.00 0.00 178.15 178.28 3gqg h LEU 107 N 1.01 0.98 -0.37 1.44 3.38 -0.95 0.28 115.31 121.07 3gqg h LEU 107 Ca 0.22 -0.34 -0.04 0.00 0.09 0.00 0.00 57.88 57.82 3gqg h LEU 107 Cb 0.29 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 3gqg h LEU 107 CO -0.01 1.12 0.09 0.58 0.09 0.00 0.00 178.44 180.31 3gqg h VAL 108 N 0.86 1.22 0.10 1.22 2.07 -0.50 -1.04 116.25 120.18 3gqg h VAL 108 Ca 0.13 -0.76 -0.00 0.00 0.82 0.00 0.00 66.70 66.89 3gqg h VAL 108 Cb 0.70 1.01 -0.00 0.00 -1.52 0.00 0.00 31.29 31.48 3gqg h VAL 108 CO 0.05 0.26 -0.07 0.58 0.02 0.00 0.00 177.57 178.41 3gqg h VAL 109 N 0.45 0.84 -0.40 2.57 2.07 -0.89 -1.14 116.25 119.76 3gqg h VAL 109 Ca 0.12 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.61 3gqg h VAL 109 Cb 0.30 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 30.89 3gqg h VAL 109 CO 0.00 0.00 0.14 0.40 0.02 0.00 0.00 177.57 178.13 3gqg h ILE 110 N -0.17 1.16 -0.58 4.57 2.04 -0.81 -0.66 117.51 123.06 3gqg h ILE 110 Ca -0.00 -0.53 -0.07 0.00 1.00 0.00 0.00 64.86 65.26 3gqg h ILE 110 Cb 0.15 0.71 -0.02 0.00 -0.74 0.00 0.00 36.82 36.92 3gqg h ILE 110 CO -0.00 0.20 0.09 -1.28 0.00 0.00 0.00 178.15 177.16 3gqg h SER 111 N 0.56 0.88 0.16 1.72 0.87 -0.66 0.16 113.55 117.25 3gqg h SER 111 Ca 0.14 -0.19 -0.12 0.00 -1.23 0.00 0.00 61.79 60.39 3gqg h SER 111 Cb 0.15 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.86 3gqg h SER 111 CO -0.01 0.89 -0.42 0.71 -0.53 0.00 0.00 176.83 177.47 3gqg h THR 112 N 0.88 1.31 0.00 2.23 1.35 -0.26 -3.25 112.91 115.18 3gqg h THR 112 Ca 0.18 -1.56 -0.25 0.00 -0.55 0.00 0.00 66.41 64.23 3gqg h THR 112 Cb 0.38 1.67 -0.04 0.00 -1.73 0.00 0.00 68.15 68.43 3gqg h THR 112 CO 0.01 0.47 -1.75 0.23 -0.25 0.00 0.00 175.52 174.23 3gqg n MET 113 N -4.02 0.64 -3.10 4.72 2.00 -0.35 -4.67 117.12 112.35 3gqg n MET 113 Ca -0.02 0.18 -0.20 0.00 0.00 0.00 0.00 57.70 57.67 3gqg n MET 113 Cb 0.50 -1.73 -0.03 0.00 0.00 0.00 0.00 33.22 31.96 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 -2.89 1.07 -0.27 2.03 3.01 0.54 -4.96 117.46 116.00 3gqg n PHE 114 Ca -0.17 -3.80 -0.04 0.00 1.01 0.00 0.00 57.45 54.45 3gqg n PHE 114 Cb 0.97 -0.43 0.11 0.00 -0.01 0.00 0.00 39.48 40.12 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 2.99 1.14 -0.16 -1.08 0.13 -1.74 0.50 132.00 133.78 3gqg h PRO 115 Ca 0.10 -0.17 -0.14 0.00 -0.87 0.00 0.00 66.00 64.91 3gqg h PRO 115 Cb 0.88 -0.20 -0.01 0.00 0.13 0.00 0.00 31.00 31.80 3gqg h PRO 115 CO 0.57 0.89 -0.50 0.87 -0.23 0.00 0.00 178.00 179.60 3gqg h LYS 116 N 1.13 0.44 0.11 0.86 1.57 -1.93 -3.18 116.57 115.58 3gqg h LYS 116 Ca 0.27 -0.26 -0.27 0.00 -1.87 0.00 0.00 60.65 58.52 3gqg h LYS 116 Cb 0.14 0.02 0.01 0.00 0.08 0.00 0.00 32.23 32.48 3gqg h LYS 116 CO -0.03 0.84 -1.20 0.93 -0.57 0.00 0.00 179.45 179.42 3gqg h GLU 117 N 0.35 0.33 -3.81 3.15 3.07 -1.84 -3.38 114.58 112.44 3gqg h GLU 117 Ca 0.01 -0.50 -0.72 0.00 -0.50 0.00 0.00 59.36 57.65 3gqg h GLU 117 Cb 1.00 0.18 -0.06 0.00 -0.84 0.00 0.00 28.75 29.03 3gqg h GLU 117 CO 0.09 1.22 2.94 0.34 -1.40 0.00 0.00 179.01 182.20 3gqg n PHE 118 N -3.60 3.33 -1.32 4.33 7.35 0.12 -4.77 117.46 122.90 3gqg n PHE 118 Ca -0.09 -2.94 -0.30 0.00 -0.76 0.00 0.00 57.45 53.36 3gqg n PHE 118 Cb 0.99 -2.42 0.12 0.00 0.35 0.00 0.00 39.48 38.53 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 2.49 2.78 0.36 -2.13 -4.23 -1.26 -4.74 115.64 108.90 3gqg s THR 119 Ca 0.47 0.25 0.03 0.00 -1.18 0.00 0.00 61.69 61.26 3gqg s THR 119 Cb 0.13 -2.82 0.27 0.00 1.34 0.00 0.00 72.50 71.42 3gqg s THR 119 CO -0.07 -0.33 2.02 -0.65 -0.54 0.00 0.00 174.62 175.05 3gqg h PRO 120 N -1.40 0.80 -0.49 3.99 0.11 -1.97 0.88 132.00 133.91 3gqg h PRO 120 Ca -0.49 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 65.48 3gqg h PRO 120 Cb 1.28 -0.18 -0.02 0.00 0.11 0.00 0.00 31.00 32.19 3gqg h PRO 120 CO 0.56 0.53 -0.09 0.93 -0.21 0.00 0.00 178.00 179.72 3gqg h GLU 121 N 0.82 0.92 -0.96 1.05 3.07 -1.96 -1.11 114.58 116.41 3gqg h GLU 121 Ca 0.23 -0.34 0.01 0.00 -0.50 0.00 0.00 59.36 58.76 3gqg h GLU 121 Cb -0.08 -0.06 -0.05 0.00 -0.84 0.00 0.00 28.75 27.72 3gqg h GLU 121 CO -0.05 0.99 0.63 0.00 -1.40 0.00 0.00 179.01 179.19 3gqg h ALA 122 N 0.90 1.32 0.32 3.43 0.00 -1.71 -2.62 119.26 120.89 3gqg h ALA 122 Ca 0.13 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3gqg h ALA 122 Cb 0.63 -0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 3gqg h ALA 122 CO 0.04 0.63 -0.17 1.25 0.00 0.00 0.00 179.25 181.00 3gqg h HIS 123 N 1.29 -0.45 -0.77 0.00 6.17 -0.47 0.15 115.15 121.08 3gqg h HIS 123 Ca 0.35 -0.01 -0.05 0.00 0.71 0.00 0.00 60.37 61.37 3gqg h HIS 123 Cb -0.14 0.15 -0.03 0.00 2.52 0.00 0.00 27.41 29.91 3gqg h HIS 123 CO -0.00 -0.27 0.28 -0.24 0.71 0.00 0.00 177.93 178.40 3gqg h VAL 124 N -0.46 1.26 -0.32 5.26 3.04 -1.01 0.89 116.25 124.92 3gqg h VAL 124 Ca -0.04 -0.86 -0.16 0.00 -1.01 0.00 0.00 66.70 64.63 3gqg h VAL 124 Cb 0.36 0.37 -0.01 0.00 -2.01 0.00 0.00 31.29 30.01 3gqg h VAL 124 CO 0.05 0.35 -0.42 0.28 -1.01 0.00 0.00 177.57 176.82 3gqg h SER 125 N 1.13 0.87 0.10 3.17 0.02 -1.38 -0.91 113.55 116.55 3gqg h SER 125 Ca 0.25 -0.41 -0.08 0.00 -0.84 0.00 0.00 61.79 60.72 3gqg h SER 125 Cb 0.26 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.54 3gqg h SER 125 CO -0.01 1.17 -0.26 0.25 -1.14 0.00 0.00 176.83 176.84 3gqg h LEU 126 N 0.65 0.26 -0.23 5.07 5.85 -0.09 -0.20 115.31 126.62 3gqg h LEU 126 Ca 0.05 -0.08 -0.20 0.00 0.84 0.00 0.00 57.88 58.48 3gqg h LEU 126 Cb 0.99 -0.07 0.01 0.00 0.37 0.00 0.00 40.66 41.96 3gqg h LEU 126 CO 0.10 0.53 -0.66 -0.78 -0.34 0.00 0.00 178.44 177.29 3gqg h ASP 127 N 0.24 0.97 -0.80 1.25 3.58 -0.73 0.32 116.42 121.26 3gqg h ASP 127 Ca 0.04 -0.58 0.03 0.00 0.42 0.00 0.00 57.03 56.94 3gqg h ASP 127 Cb 0.59 -0.28 -0.05 0.00 1.72 0.00 0.00 39.33 41.31 3gqg h ASP 127 CO 0.04 1.38 0.51 0.11 -2.88 0.00 0.00 179.24 178.40 3gqg h LYS 128 N 0.62 0.96 -0.08 0.28 1.57 -0.99 -1.04 116.57 117.90 3gqg h LYS 128 Ca -0.02 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 3gqg h LYS 128 Cb 1.28 -0.22 -0.00 0.00 0.08 0.00 0.00 32.23 33.37 3gqg h LYS 128 CO 0.14 0.64 0.01 0.35 -0.57 0.00 0.00 179.45 180.02 3gqg h PHE 129 N 0.99 0.13 -0.04 -1.35 3.57 -0.63 -1.65 116.94 117.97 3gqg h PHE 129 Ca 0.32 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.76 3gqg h PHE 129 Cb 0.02 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 3gqg h PHE 129 CO -0.03 0.34 -0.17 -0.07 -2.23 0.00 0.00 178.31 176.15 3gqg h LEU 130 N -0.11 0.06 -0.68 0.59 3.38 -0.19 -0.17 115.31 118.19 3gqg h LEU 130 Ca 0.02 -0.01 -0.13 0.00 0.09 0.00 0.00 57.88 57.85 3gqg h LEU 130 Cb 0.28 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 3gqg h LEU 130 CO 0.00 0.24 -0.42 0.28 0.09 0.00 0.00 178.44 178.63 3gqg h SER 131 N 0.06 0.56 -0.27 -0.43 0.02 -0.96 -0.71 113.55 111.82 3gqg h SER 131 Ca 0.01 -0.25 -0.06 0.00 -0.84 0.00 0.00 61.79 60.65 3gqg h SER 131 Cb 0.35 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.71 3gqg h SER 131 CO 0.02 0.91 -0.00 1.23 -1.14 0.00 0.00 176.83 177.85 3gqg h GLY 132 N 1.08 0.64 0.95 -3.77 0.00 -0.23 -1.24 103.07 100.51 3gqg h GLY 132 Ca 0.03 -0.39 -0.01 0.00 0.00 0.00 0.00 47.33 46.96 3gqg h GLY 132 CO 0.08 0.36 0.19 -2.08 0.00 0.00 0.00 176.54 175.09 3gqg h VAL 133 N 0.57 1.17 -0.62 4.60 2.07 -0.49 0.01 116.25 123.55 3gqg h VAL 133 Ca 0.12 -0.47 -0.03 0.00 0.82 0.00 0.00 66.70 67.15 3gqg h VAL 133 Cb 0.37 0.78 -0.03 0.00 -1.52 0.00 0.00 31.29 30.88 3gqg h VAL 133 CO 0.01 0.18 0.29 0.00 0.02 0.00 0.00 177.57 178.07 3gqg h ALA 134 N 1.04 0.80 -0.41 1.67 0.00 -0.85 0.13 119.26 121.63 3gqg h ALA 134 Ca 0.13 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 3gqg h ALA 134 Cb 0.11 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 3gqg h ALA 134 CO -0.02 0.38 -0.11 1.25 0.00 0.00 0.00 179.25 180.75 3gqg h LEU 135 N 0.86 0.73 -0.60 0.00 5.85 -0.97 -0.66 115.31 120.52 3gqg h LEU 135 Ca 0.21 -0.21 -0.13 0.00 0.84 0.00 0.00 57.88 58.59 3gqg h LEU 135 Cb 0.13 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 3gqg h LEU 135 CO -0.03 0.87 -0.29 0.00 -0.34 0.00 0.00 178.44 178.65 3gqg h ALA 136 N 1.20 0.78 0.00 1.25 0.00 -0.60 -1.54 119.26 120.36 3gqg h ALA 136 Ca 0.12 -0.41 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 3gqg h ALA 136 Cb 0.58 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3gqg h ALA 136 CO 0.04 0.65 -0.29 -0.07 0.00 0.00 0.00 179.25 179.58 3gqg h LEU 137 N 0.68 0.00 -0.28 0.00 3.38 -0.45 -2.79 115.31 115.85 3gqg h LEU 137 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 3gqg h LEU 137 Cb 0.83 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.58 3gqg h LEU 137 CO 0.07 0.29 0.00 0.00 0.09 0.00 0.00 178.44 178.89 3gqg n ALA 138 N -2.36 1.90 -0.20 1.53 0.00 -0.28 -4.24 120.51 116.85 3gqg n ALA 138 Ca -0.01 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.44 3gqg n ALA 138 Cb 0.38 -1.38 0.11 0.00 0.00 0.00 0.00 19.45 18.55 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 0.00 0.18 -0.19 0.00 4.57 -1.18 -2.00 114.58 115.97 3gqg h GLU 139 Ca 0.00 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 3gqg h GLU 139 Cb 0.45 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.00 3gqg h GLU 139 CO 0.00 0.12 0.00 0.54 -1.18 0.00 0.00 179.01 178.49 3gqg n ARG 140 N -5.20 1.52 0.11 1.92 5.12 -1.26 -4.27 116.66 114.60 3gqg n ARG 140 Ca 0.09 -0.80 -0.23 0.00 -1.93 0.00 0.00 57.85 54.98 3gqg n ARG 140 Cb 0.34 -1.25 -0.15 0.00 -1.16 0.00 0.00 32.46 30.24 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 1.42 0.88 0.00 -1.55 -1.99 -1.64 -3.47 116.97 110.62 3gqg h TYR 141 Ca 0.00 -0.61 0.00 0.00 2.00 0.00 0.00 58.73 60.12 3gqg h TYR 141 Cb 0.32 -0.05 0.00 0.00 2.00 0.00 0.00 36.73 39.00 3gqg h TYR 141 CO 0.12 1.47 0.00 2.89 -0.00 0.00 0.00 178.16 182.64