#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gqp s LEU 2 N 0.00 4.33 1.02 7.52 1.43 -1.26 -5.03 118.68 126.69 3gqp s LEU 2 Ca 0.00 2.22 -0.17 0.00 -1.03 0.00 0.00 54.13 55.15 3gqp s LEU 2 Cb 0.00 -3.56 0.23 0.00 0.03 0.00 0.00 46.19 42.88 3gqp s LEU 2 CO 0.00 -0.77 1.28 -0.94 0.23 0.00 0.00 176.35 176.15 3gqp s SER 3 N 2.05 2.56 0.14 2.29 1.04 -1.26 -4.90 113.70 115.62 3gqp s SER 3 Ca 0.67 0.31 -0.14 0.00 0.48 0.00 0.00 55.95 57.27 3gqp s SER 3 Cb -0.34 -0.37 0.02 0.00 0.10 0.00 0.00 66.02 65.43 3gqp s SER 3 CO 0.28 -3.08 1.64 0.00 0.98 0.00 0.00 173.24 173.06 3gqp h ALA 4 N -1.88 0.62 -0.87 5.32 0.00 -2.00 -2.75 119.26 117.70 3gqp h ALA 4 Ca -0.44 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.24 3gqp h ALA 4 Cb 1.24 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.81 3gqp h ALA 4 CO 0.36 0.32 0.49 0.00 0.00 0.00 0.00 179.25 180.42 3gqp h ALA 5 N 0.97 1.22 -0.42 0.00 0.00 -2.00 -2.94 119.26 116.10 3gqp h ALA 5 Ca 0.15 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 3gqp h ALA 5 Cb 0.35 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 3gqp h ALA 5 CO 0.00 0.64 0.06 -0.44 0.00 0.00 0.00 179.25 179.52 3gqp h ASP 6 N 1.21 0.67 -0.48 0.00 3.32 -1.91 -1.78 116.42 117.45 3gqp h ASP 6 Ca 0.31 -0.26 -0.04 0.00 0.02 0.00 0.00 57.03 57.06 3gqp h ASP 6 Cb 0.01 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.36 3gqp h ASP 6 CO -0.05 0.77 0.15 0.11 -1.72 0.00 0.00 179.24 178.49 3gqp h LYS 7 N 0.55 0.74 -0.04 3.56 1.57 -1.46 -1.20 116.57 120.30 3gqp h LYS 7 Ca 0.13 -0.16 -0.10 0.00 -1.87 0.00 0.00 60.65 58.65 3gqp h LYS 7 Cb 0.38 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 3gqp h LYS 7 CO 0.01 0.70 -0.45 0.66 -0.57 0.00 0.00 179.45 179.80 3gqp h SER 8 N 0.63 0.09 -0.45 0.86 4.64 -1.50 -1.55 113.55 116.28 3gqp h SER 8 Ca 0.15 -0.04 -0.10 0.00 -0.47 0.00 0.00 61.79 61.33 3gqp h SER 8 Cb 0.27 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.32 3gqp h SER 8 CO -0.00 0.53 -0.12 0.78 -0.87 0.00 0.00 176.83 177.15 3gqp h ASN 9 N 0.07 0.88 0.18 4.97 2.35 -1.10 -2.51 115.58 120.42 3gqp h ASN 9 Ca 0.00 -0.37 -0.01 0.00 -0.55 0.00 0.00 56.30 55.38 3gqp h ASN 9 Cb 0.83 -0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.96 3gqp h ASN 9 CO 0.06 1.04 -0.09 0.58 -1.65 0.00 0.00 177.43 177.38 3gqp h VAL 10 N 0.71 0.83 -0.70 2.81 2.07 -1.10 -1.56 116.25 119.30 3gqp h VAL 10 Ca 0.11 -1.05 0.03 0.00 0.82 0.00 0.00 66.70 66.61 3gqp h VAL 10 Cb 0.67 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 31.76 3gqp h VAL 10 CO 0.05 0.20 0.45 0.11 0.02 0.00 0.00 177.57 178.40 3gqp h LYS 11 N -0.84 0.85 -0.81 1.57 1.57 -1.41 0.70 116.57 118.21 3gqp h LYS 11 Ca -0.02 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 3gqp h LYS 11 Cb 0.52 -0.19 -0.04 0.00 0.08 0.00 0.00 32.23 32.60 3gqp h LYS 11 CO 0.04 0.56 0.39 0.00 -0.57 0.00 0.00 179.45 179.87 3gqp h ALA 12 N 1.29 1.16 -0.14 3.86 0.00 -1.52 -1.18 119.26 122.73 3gqp h ALA 12 Ca 0.28 -0.16 -0.14 0.00 0.00 0.00 0.00 54.91 54.89 3gqp h ALA 12 Cb -0.00 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.47 3gqp h ALA 12 CO -0.10 0.64 -0.46 0.00 0.00 0.00 0.00 179.25 179.33 3gqp h TRP 14 N 0.21 0.17 -0.47 0.00 2.91 0.53 -2.20 115.95 117.10 3gqp h TRP 14 Ca -0.02 0.00 -0.11 0.00 1.13 0.00 0.00 58.89 59.89 3gqp h TRP 14 Cb 1.09 -0.06 -0.01 0.00 -0.51 0.00 0.00 29.16 29.67 3gqp h TRP 14 CO 0.10 0.15 -0.15 0.78 -1.03 0.00 0.00 178.44 178.29 3gqp h GLY 15 N 0.28 1.00 0.87 2.65 0.00 -1.23 -0.05 103.07 106.58 3gqp h GLY 15 Ca 0.05 -0.85 -0.03 0.00 0.00 0.00 0.00 47.33 46.50 3gqp h GLY 15 CO -0.01 0.78 0.05 0.50 0.00 0.00 0.00 176.54 177.86 3gqp h LYS 16 N 0.77 0.40 -0.44 4.80 1.79 -1.36 -2.60 116.57 119.93 3gqp h LYS 16 Ca 0.11 -0.10 0.06 0.00 -2.18 0.00 0.00 60.65 58.54 3gqp h LYS 16 Cb 0.71 -0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 31.25 3gqp h LYS 16 CO 0.05 0.52 0.14 0.82 -1.08 0.00 0.00 179.45 179.90 3gqp h ILE 17 N 0.22 0.84 0.00 1.86 2.04 -1.45 -3.46 117.51 117.55 3gqp h ILE 17 Ca 0.08 -0.10 0.00 0.00 1.00 0.00 0.00 64.86 65.84 3gqp h ILE 17 Cb 0.30 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 3gqp h ILE 17 CO 0.00 0.05 0.00 0.61 0.00 0.00 0.00 178.15 178.82 3gqp n GLY 18 N -1.25 3.89 0.00 5.37 0.00 -0.03 -1.83 105.19 111.34 3gqp n GLY 18 Ca 0.03 0.12 0.11 0.00 0.00 0.00 0.00 46.02 46.28 3gqp n GLY 18 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gqp n SER 19 N 6.98 0.00 0.15 1.61 3.41 -1.26 -3.40 113.62 121.11 3gqp n SER 19 Ca 0.00 0.15 0.12 0.00 -0.26 0.00 0.00 58.87 58.88 3gqp n SER 19 Cb 0.00 -0.36 0.24 0.00 -0.26 0.00 0.00 64.21 63.83 3gqp n SER 19 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 175.04 175.33 3gqp h HIS 20 N 0.00 0.00 -0.86 7.33 -0.00 -1.74 -3.39 115.15 116.49 3gqp h HIS 20 Ca 0.00 0.00 0.17 0.00 -0.00 0.00 0.00 60.37 60.54 3gqp h HIS 20 Cb 0.26 0.00 -0.16 0.00 -0.00 0.00 0.00 27.41 27.51 3gqp h HIS 20 CO 0.00 0.00 -0.23 0.00 -0.00 0.00 0.00 177.93 177.70 3gqp n ALA 21 N -1.96 0.18 -0.24 2.45 0.00 -1.22 -1.64 120.51 118.07 3gqp n ALA 21 Ca 0.04 0.94 0.08 0.00 0.00 0.00 0.00 53.44 54.49 3gqp n ALA 21 Cb 0.49 -0.55 0.33 0.00 0.00 0.00 0.00 19.45 19.71 3gqp n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3gqp h GLY 22 N 0.00 1.14 2.00 0.00 0.00 -1.87 0.27 103.07 104.61 3gqp h GLY 22 Ca 0.40 -0.33 -0.17 0.00 0.00 0.00 0.00 47.33 47.23 3gqp h GLY 22 CO -0.88 0.20 -0.81 0.83 0.00 0.00 0.00 176.54 175.88 3gqp h GLU 23 N 0.81 0.00 -0.08 4.80 5.08 -1.63 -2.46 114.58 121.10 3gqp h GLU 23 Ca 0.38 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.56 3gqp h GLU 23 Cb 0.39 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 3gqp h GLU 23 CO -0.15 0.81 -0.70 1.88 -1.00 0.00 0.00 179.01 179.85 3gqp h TYR 24 N 0.00 0.52 -0.08 4.33 0.05 -0.73 -2.41 116.97 118.65 3gqp h TYR 24 Ca -0.01 -0.23 0.00 0.00 0.05 0.00 0.00 58.73 58.55 3gqp h TYR 24 Cb 1.52 -0.08 -0.01 0.00 1.01 0.00 0.00 36.73 39.17 3gqp h TYR 24 CO 0.00 0.97 0.04 0.78 -1.05 0.00 0.00 178.16 178.89 3gqp h GLY 25 N 1.30 0.10 0.13 3.88 0.00 -0.50 -1.05 103.07 106.92 3gqp h GLY 25 Ca -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 47.33 47.33 3gqp h GLY 25 CO 0.12 0.02 -0.33 0.00 0.00 0.00 0.00 176.54 176.35 3gqp h ALA 26 N 1.04 -0.39 -0.51 3.60 0.00 -1.39 0.61 119.26 122.22 3gqp h ALA 26 Ca 0.03 0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 3gqp h ALA 26 Cb 0.00 0.63 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3gqp h ALA 26 CO -0.02 -0.81 -0.05 1.49 0.00 0.00 0.00 179.25 179.86 3gqp h GLU 27 N -0.40 0.90 -0.75 0.00 4.81 -1.41 0.02 114.58 117.75 3gqp h GLU 27 Ca 0.10 -0.29 -0.03 0.00 -0.13 0.00 0.00 59.36 59.01 3gqp h GLU 27 Cb 0.55 -0.08 -0.03 0.00 0.63 0.00 0.00 28.75 29.82 3gqp h GLU 27 CO -0.37 0.93 0.35 0.00 -0.73 0.00 0.00 179.01 179.20 3gqp h ALA 28 N 1.11 0.96 0.26 2.92 0.00 -0.89 0.27 119.26 123.89 3gqp h ALA 28 Ca 0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 3gqp h ALA 28 Cb 0.57 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3gqp h ALA 28 CO 0.03 0.53 -0.12 -0.07 0.00 0.00 0.00 179.25 179.62 3gqp h LEU 29 N 1.05 -0.29 -0.66 0.00 3.38 -0.58 -1.04 115.31 117.16 3gqp h LEU 29 Ca 0.26 -0.02 0.13 0.00 0.09 0.00 0.00 57.88 58.34 3gqp h LEU 29 Cb 0.13 0.08 -0.10 0.00 0.09 0.00 0.00 40.66 40.86 3gqp h LEU 29 CO -0.03 -0.17 0.14 -0.33 0.09 0.00 0.00 178.44 178.13 3gqp h GLU 30 N -0.39 0.24 -0.20 1.13 5.08 -0.78 -0.07 114.58 119.58 3gqp h GLU 30 Ca -0.04 -0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.25 3gqp h GLU 30 Cb 0.30 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 3gqp h GLU 30 CO 0.06 0.16 -0.16 0.00 -1.00 0.00 0.00 179.01 178.07 3gqp h ARG 31 N 0.25 0.34 -0.15 2.33 3.08 -0.37 0.11 114.38 119.96 3gqp h ARG 31 Ca 0.36 -0.09 -0.07 0.00 0.07 0.00 0.00 59.98 60.25 3gqp h ARG 31 Cb 0.57 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.58 3gqp h ARG 31 CO -0.46 0.50 -0.17 0.00 -1.07 0.00 0.00 179.97 178.76 3gqp h THR 32 N 0.31 1.35 -0.69 2.04 1.03 0.01 0.24 112.91 117.20 3gqp h THR 32 Ca 0.06 -1.35 -0.04 0.00 -0.01 0.00 0.00 66.41 65.07 3gqp h THR 32 Cb 0.47 1.88 -0.03 0.00 -1.07 0.00 0.00 68.15 69.40 3gqp h THR 32 CO 0.03 0.40 0.28 -0.26 -0.01 0.00 0.00 175.52 175.96 3gqp h PHE 33 N 0.02 1.01 0.38 0.00 0.04 -0.89 0.61 116.94 118.11 3gqp h PHE 33 Ca 0.02 -0.06 -0.02 0.00 2.80 0.00 0.00 57.97 60.71 3gqp h PHE 33 Cb 0.71 -0.31 0.00 0.00 2.20 0.00 0.00 35.95 38.56 3gqp h PHE 33 CO 0.09 0.77 -0.18 0.00 -0.60 0.00 0.00 178.31 178.38 3gqp h SER 35 N -0.99 0.00 -2.53 0.00 0.02 -0.50 -3.36 113.55 106.19 3gqp h SER 35 Ca -0.05 0.00 -0.60 0.00 -0.84 0.00 0.00 61.79 60.30 3gqp h SER 35 Cb 0.53 0.00 -0.40 0.00 0.14 0.00 0.00 62.40 62.67 3gqp h SER 35 CO 0.09 0.72 -0.81 0.49 -1.14 0.00 0.00 176.83 176.18 3gqp n PHE 36 N -3.61 1.11 0.22 3.45 3.72 0.20 -4.98 117.46 117.58 3gqp n PHE 36 Ca -0.01 -3.78 0.15 0.00 -0.05 0.00 0.00 57.45 53.76 3gqp n PHE 36 Cb 0.72 -0.22 0.59 0.00 -0.94 0.00 0.00 39.48 39.63 3gqp n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 3gqp h PRO 37 N 5.13 0.00 0.00 -1.08 0.11 -1.70 -1.84 132.00 132.62 3gqp h PRO 37 Ca 0.19 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.23 3gqp h PRO 37 Cb 0.82 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.92 3gqp h PRO 37 CO 0.56 0.00 -0.34 1.79 -0.21 0.00 0.00 178.00 179.80 3gqp h THR 38 N 0.00 0.82 -0.32 -1.15 1.35 -1.90 -2.67 112.91 109.05 3gqp h THR 38 Ca 0.10 -1.40 0.08 0.00 -0.55 0.00 0.00 66.41 64.63 3gqp h THR 38 Cb 1.28 1.87 -0.01 0.00 -1.73 0.00 0.00 68.15 69.56 3gqp h THR 38 CO -0.00 0.33 0.23 0.71 -0.25 0.00 0.00 175.52 176.53 3gqp h THR 39 N 0.00 0.88 0.00 6.82 1.35 -1.65 -2.55 112.91 117.76 3gqp h THR 39 Ca -0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 3gqp h THR 39 Cb 0.84 0.79 0.00 0.00 -1.73 0.00 0.00 68.15 68.05 3gqp h THR 39 CO 0.04 0.01 0.00 0.29 -0.25 0.00 0.00 175.52 175.62 3gqp n LYS 40 N -4.46 0.15 0.27 4.72 5.02 -1.00 -1.94 118.16 120.91 3gqp n LYS 40 Ca 0.04 0.57 0.11 0.00 -2.02 0.00 0.00 58.31 57.01 3gqp n LYS 40 Cb 0.34 -1.92 0.73 0.00 -0.02 0.00 0.00 35.03 34.16 3gqp n LYS 40 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3gqp h THR 41 N 0.00 0.78 0.00 -0.18 1.35 -1.64 -2.06 112.91 111.17 3gqp h THR 41 Ca 0.00 -0.20 0.00 0.00 -0.55 0.00 0.00 66.41 65.66 3gqp h THR 41 Cb 0.11 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.64 3gqp h THR 41 CO 0.00 0.05 -0.13 -1.22 -0.25 0.00 0.00 175.52 173.97 3gqp n TYR 42 N -4.10 0.45 -2.63 4.73 4.01 -0.82 -4.13 117.16 114.67 3gqp n TYR 42 Ca -0.03 0.13 -0.24 0.00 -0.16 0.00 0.00 57.90 57.60 3gqp n TYR 42 Cb 0.14 -0.67 -0.01 0.00 -0.31 0.00 0.00 39.34 38.49 3gqp n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3gqp n PHE 43 N -1.89 3.11 0.29 -0.72 3.72 -0.77 -4.86 117.46 116.34 3gqp n PHE 43 Ca 0.06 -3.29 0.16 0.00 -0.05 0.00 0.00 57.45 54.34 3gqp n PHE 43 Cb 0.39 -0.22 0.80 0.00 -0.94 0.00 0.00 39.48 39.51 3gqp n PHE 43 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 3gqp h PRO 44 N 2.74 0.00 -0.65 -1.08 0.13 -1.72 -2.72 132.00 128.70 3gqp h PRO 44 Ca 0.20 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.33 3gqp h PRO 44 Cb 0.87 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.00 3gqp h PRO 44 CO 0.78 0.00 0.00 -2.39 -0.23 0.00 0.00 178.00 176.16 3gqp n HIS 45 N -2.70 1.09 -4.46 1.56 1.44 -1.26 -4.89 115.22 106.01 3gqp n HIS 45 Ca -0.01 -0.55 -0.34 0.00 -2.01 0.00 0.00 57.72 54.81 3gqp n HIS 45 Cb 0.14 -0.09 -0.10 0.00 0.12 0.00 0.00 29.99 30.05 3gqp n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 3gqp s PHE 46 N -1.33 3.08 -0.42 -1.40 0.40 -1.03 -5.05 117.98 112.23 3gqp s PHE 46 Ca 0.47 0.10 -0.28 0.00 -0.60 0.00 0.00 56.93 56.62 3gqp s PHE 46 Cb 0.27 -1.78 -0.01 0.00 0.51 0.00 0.00 43.02 42.01 3gqp s PHE 46 CO 0.28 0.38 1.68 0.34 0.70 0.00 0.00 175.22 178.60 3gqp s ASP 47 N -0.75 5.91 0.00 1.36 2.15 -1.26 -4.88 116.67 119.19 3gqp s ASP 47 Ca 0.12 0.92 0.23 0.00 0.43 0.00 0.00 52.55 54.24 3gqp s ASP 47 Cb -0.11 -2.53 0.40 0.00 -0.30 0.00 0.00 42.92 40.37 3gqp s ASP 47 CO 0.02 -1.76 1.38 0.18 -0.17 0.00 0.00 175.17 174.82 3gqp n LEU 48 N 10.31 3.42 -4.72 -1.34 4.77 -1.26 -4.49 117.00 123.69 3gqp n LEU 48 Ca 0.20 -1.45 -0.33 0.00 -0.03 0.00 0.00 56.01 54.40 3gqp n LEU 48 Cb 0.48 -0.22 0.10 0.00 -2.33 0.00 0.00 43.42 41.45 3gqp n LEU 48 CO 0.70 0.72 0.76 -0.94 -1.33 0.00 0.00 177.39 177.29 3gqp s SER 49 N -1.53 4.04 0.20 -1.43 1.04 -1.26 -4.87 113.70 109.89 3gqp s SER 49 Ca 0.37 2.23 -0.32 0.00 0.48 0.00 0.00 55.95 58.71 3gqp s SER 49 Cb 0.22 -2.57 -0.13 0.00 0.10 0.00 0.00 66.02 63.64 3gqp s SER 49 CO 0.31 -2.36 1.56 1.57 0.98 0.00 0.00 173.24 175.30 3gqp n HIS 50 N -3.10 2.39 -1.06 5.02 -0.00 -1.26 -1.77 115.22 115.45 3gqp n HIS 50 Ca 0.12 0.27 -0.02 0.00 0.46 0.00 0.00 57.72 58.55 3gqp n HIS 50 Cb 0.51 -2.55 -0.01 0.00 -0.12 0.00 0.00 29.99 27.82 3gqp n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3gqp n GLY 51 N 3.04 0.55 3.77 1.57 0.00 -1.26 -5.00 105.19 107.85 3gqp n GLY 51 Ca 0.14 -0.47 -0.38 0.00 0.00 0.00 0.00 46.02 45.32 3gqp n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3gqp s SER 52 N -2.50 6.43 0.00 1.61 1.04 -0.73 -4.94 113.70 114.61 3gqp s SER 52 Ca 0.00 2.36 0.27 0.00 0.48 0.00 0.00 55.95 59.06 3gqp s SER 52 Cb 0.00 -2.61 0.92 0.00 0.10 0.00 0.00 66.02 64.43 3gqp s SER 52 CO 0.00 -0.74 1.70 0.00 0.98 0.00 0.00 173.24 175.17 3gqp n ALA 53 N -0.05 2.92 0.11 5.32 0.00 -1.26 -2.69 120.51 124.86 3gqp n ALA 53 Ca 0.05 -0.24 -0.20 0.00 0.00 0.00 0.00 53.44 53.05 3gqp n ALA 53 Cb 0.47 -1.30 -0.15 0.00 0.00 0.00 0.00 19.45 18.47 3gqp n ALA 53 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3gqp h GLN 54 N 0.12 0.37 -0.74 0.00 4.15 -1.92 -2.80 115.11 114.28 3gqp h GLN 54 Ca 0.00 -0.64 -0.04 0.00 0.77 0.00 0.00 58.65 58.75 3gqp h GLN 54 Cb 0.48 0.24 -0.03 0.00 0.21 0.00 0.00 27.48 28.37 3gqp h GLN 54 CO 0.00 1.29 0.32 0.28 -1.93 0.00 0.00 178.83 178.79 3gqp h VAL 55 N 0.10 1.25 0.83 2.39 2.07 -1.77 0.62 116.25 121.75 3gqp h VAL 55 Ca -0.21 -0.74 -0.04 0.00 0.82 0.00 0.00 66.70 66.53 3gqp h VAL 55 Cb 2.06 0.35 0.01 0.00 -1.52 0.00 0.00 31.29 32.19 3gqp h VAL 55 CO 0.22 0.31 -0.43 0.11 0.02 0.00 0.00 177.57 177.80 3gqp h LYS 56 N 1.06 -1.11 -0.57 1.57 1.79 -1.61 0.70 116.57 118.38 3gqp h LYS 56 Ca 0.25 0.08 0.11 0.00 -2.18 0.00 0.00 60.65 58.91 3gqp h LYS 56 Cb 0.17 0.25 -0.11 0.00 -1.58 0.00 0.00 32.23 30.96 3gqp h LYS 56 CO -0.03 -0.74 -0.19 0.00 -1.08 0.00 0.00 179.45 177.41 3gqp h ALA 57 N -1.01 0.28 -0.45 3.86 0.00 -1.51 -1.95 119.26 118.49 3gqp h ALA 57 Ca -0.11 0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 3gqp h ALA 57 Cb 0.90 0.52 -0.02 0.00 0.00 0.00 0.00 17.79 19.19 3gqp h ALA 57 CO 0.17 -0.49 0.20 1.25 0.00 0.00 0.00 179.25 180.38 3gqp h HIS 58 N -0.05 0.67 -0.20 0.00 -0.00 -0.62 -2.60 115.15 112.35 3gqp h HIS 58 Ca 0.27 -0.04 0.02 0.00 -0.00 0.00 0.00 60.37 60.62 3gqp h HIS 58 Cb 0.47 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.66 3gqp h HIS 58 CO -0.51 0.55 0.13 0.78 -0.00 0.00 0.00 177.93 178.88 3gqp h GLY 59 N 0.59 0.19 1.21 5.26 0.00 -0.55 -0.57 103.07 109.22 3gqp h GLY 59 Ca 0.15 -0.07 -0.08 0.00 0.00 0.00 0.00 47.33 47.33 3gqp h GLY 59 CO -0.02 0.06 0.03 -1.61 0.00 0.00 0.00 176.54 175.01 3gqp h GLN 60 N 0.18 0.95 -0.27 4.80 5.75 -1.00 0.60 115.11 126.12 3gqp h GLN 60 Ca 0.08 -0.27 -0.01 0.00 -0.15 0.00 0.00 58.65 58.30 3gqp h GLN 60 Cb 0.11 -0.11 -0.01 0.00 1.07 0.00 0.00 27.48 28.54 3gqp h GLN 60 CO -0.01 0.92 0.11 0.87 -2.65 0.00 0.00 178.83 178.07 3gqp h LYS 61 N 0.89 0.40 -0.35 1.69 1.57 -0.85 0.01 116.57 119.93 3gqp h LYS 61 Ca 0.17 -0.07 0.02 0.00 -1.87 0.00 0.00 60.65 58.90 3gqp h LYS 61 Cb 0.48 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 3gqp h LYS 61 CO 0.02 0.42 0.20 0.28 -0.57 0.00 0.00 179.45 179.80 3gqp h VAL 62 N 0.29 1.03 -0.38 0.50 2.07 -1.04 -2.27 116.25 116.45 3gqp h VAL 62 Ca 0.09 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.53 3gqp h VAL 62 Cb 0.17 0.59 -0.05 0.00 -1.52 0.00 0.00 31.29 30.47 3gqp h VAL 62 CO -0.01 0.07 0.07 0.00 0.02 0.00 0.00 177.57 177.72 3gqp h ALA 63 N 1.16 0.40 -0.51 1.67 0.00 -0.76 -2.48 119.26 118.75 3gqp h ALA 63 Ca 0.14 0.08 0.10 0.00 0.00 0.00 0.00 54.91 55.22 3gqp h ALA 63 Cb 0.01 0.10 -0.08 0.00 0.00 0.00 0.00 17.79 17.83 3gqp h ALA 63 CO -0.07 -0.33 0.02 -0.44 0.00 0.00 0.00 179.25 178.43 3gqp h ASP 64 N 0.19 -0.17 0.09 0.00 5.19 -0.58 -0.67 116.42 120.47 3gqp h ASP 64 Ca 0.18 0.11 -0.07 0.00 -0.62 0.00 0.00 57.03 56.63 3gqp h ASP 64 Cb 0.22 0.20 -0.01 0.00 0.18 0.00 0.00 39.33 39.91 3gqp h ASP 64 CO -0.24 -0.05 -0.24 0.00 -3.12 0.00 0.00 179.24 175.59 3gqp h ALA 65 N 1.44 1.33 -0.12 3.45 0.00 -1.24 -2.13 119.26 121.99 3gqp h ALA 65 Ca 0.26 -0.29 -0.22 0.00 0.00 0.00 0.00 54.91 54.65 3gqp h ALA 65 Cb 0.38 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.09 3gqp h ALA 65 CO -0.40 0.45 -0.81 -0.07 0.00 0.00 0.00 179.25 178.42 3gqp h LEU 66 N 0.23 0.86 -0.22 0.00 3.38 -0.78 0.17 115.31 118.96 3gqp h LEU 66 Ca 0.04 -0.59 -0.01 0.00 0.09 0.00 0.00 57.88 57.42 3gqp h LEU 66 Cb 0.55 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 3gqp h LEU 66 CO 0.04 1.38 0.11 0.74 0.09 0.00 0.00 178.44 180.80 3gqp h THR 67 N 0.48 1.12 -0.55 0.22 2.02 -1.13 0.13 112.91 115.19 3gqp h THR 67 Ca -0.06 -0.34 0.05 0.00 0.77 0.00 0.00 66.41 66.83 3gqp h THR 67 Cb 1.44 0.96 -0.03 0.00 -1.74 0.00 0.00 68.15 68.77 3gqp h THR 67 CO 0.16 0.12 0.37 -0.61 0.37 0.00 0.00 175.52 175.93 3gqp h GLN 68 N 0.23 0.53 -0.52 6.66 4.15 -1.36 -1.73 115.11 123.06 3gqp h GLN 68 Ca 0.08 -0.03 -0.11 0.00 0.77 0.00 0.00 58.65 59.35 3gqp h GLN 68 Cb 0.09 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.64 3gqp h GLN 68 CO -0.01 0.35 -0.10 0.00 -1.93 0.00 0.00 178.83 177.13 3gqp h ALA 69 N 1.70 0.71 -0.60 3.38 0.00 -0.07 -2.80 119.26 121.59 3gqp h ALA 69 Ca 0.23 -0.35 0.02 0.00 0.00 0.00 0.00 54.91 54.82 3gqp h ALA 69 Cb 0.24 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 3gqp h ALA 69 CO -0.06 0.62 0.40 0.28 0.00 0.00 0.00 179.25 180.48 3gqp h VAL 70 N 0.86 1.10 0.00 0.00 2.07 0.12 -2.05 116.25 118.35 3gqp h VAL 70 Ca 0.13 -0.25 -0.12 0.00 0.82 0.00 0.00 66.70 67.28 3gqp h VAL 70 Cb 0.67 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 3gqp h VAL 70 CO 0.05 0.13 -0.59 0.00 0.02 0.00 0.00 177.57 177.19 3gqp h ALA 71 N 1.64 0.75 -0.83 1.67 0.00 -1.40 -3.36 119.26 117.74 3gqp h ALA 71 Ca 0.23 -0.53 -0.58 0.00 0.00 0.00 0.00 54.91 54.03 3gqp h ALA 71 Cb 0.02 -0.09 -0.40 0.00 0.00 0.00 0.00 17.79 17.32 3gqp h ALA 71 CO -0.06 0.73 -0.49 0.72 0.00 0.00 0.00 179.25 180.16 3gqp n HIS 72 N -3.44 2.87 0.80 0.00 -0.00 -0.81 -4.80 115.22 109.85 3gqp n HIS 72 Ca 0.00 -2.41 0.08 0.00 -0.00 0.00 0.00 57.72 55.40 3gqp n HIS 72 Cb 0.69 -0.54 0.43 0.00 -0.00 0.00 0.00 29.99 30.56 3gqp n HIS 72 CO 0.00 0.00 0.00 -1.33 -0.00 0.00 0.00 176.34 175.01 3gqp n MET 73 N -0.74 0.23 0.01 -0.41 2.81 -0.97 -2.47 117.12 115.59 3gqp n MET 73 Ca 0.47 0.13 -0.02 0.00 -1.81 0.00 0.00 57.70 56.47 3gqp n MET 73 Cb 0.89 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.80 3gqp n MET 73 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 3gqp n ASP 74 N -1.29 0.77 -3.31 7.83 8.00 -1.26 -4.64 116.55 122.65 3gqp n ASP 74 Ca 0.08 0.35 -0.24 0.00 0.71 0.00 0.00 54.79 55.68 3gqp n ASP 74 Cb 0.14 0.24 -0.09 0.00 -0.02 0.00 0.00 41.12 41.39 3gqp n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 3gqp n ASP 75 N -2.89 -0.81 0.08 -2.24 2.03 -1.03 -5.01 116.55 106.67 3gqp n ASP 75 Ca -0.13 -2.45 -0.08 0.00 0.52 0.00 0.00 54.79 52.65 3gqp n ASP 75 Cb 0.90 -0.28 -0.06 0.00 -0.72 0.00 0.00 41.12 40.96 3gqp n ASP 75 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 3gqp h LEU 76 N 5.48 0.10 -1.70 -2.67 3.38 -1.77 -3.19 115.31 114.93 3gqp h LEU 76 Ca 0.24 -0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.14 3gqp h LEU 76 Cb 0.93 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.63 3gqp h LEU 76 CO 0.33 1.00 0.25 -0.65 0.09 0.00 0.00 178.44 179.46 3gqp h PRO 77 N 0.03 0.38 0.00 1.13 0.11 -1.93 -2.67 132.00 129.05 3gqp h PRO 77 Ca -0.03 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.05 3gqp h PRO 77 Cb 1.66 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.68 3gqp h PRO 77 CO 0.13 0.25 -0.03 1.15 -0.21 0.00 0.00 178.00 179.29 3gqp h THR 78 N 0.39 1.63 0.00 -1.15 2.02 -1.96 -3.17 112.91 110.67 3gqp h THR 78 Ca 0.15 -1.89 0.00 0.00 0.77 0.00 0.00 66.41 65.44 3gqp h THR 78 Cb 0.12 2.90 0.00 0.00 -1.74 0.00 0.00 68.15 69.43 3gqp h THR 78 CO -0.03 0.49 0.00 0.00 0.37 0.00 0.00 175.52 176.35 3gqp n ALA 79 N -2.51 2.19 -0.16 6.16 0.00 -1.19 -2.63 120.51 122.37 3gqp n ALA 79 Ca -0.09 -0.10 0.02 0.00 0.00 0.00 0.00 53.44 53.26 3gqp n ALA 79 Cb 0.40 -1.40 0.03 0.00 0.00 0.00 0.00 19.45 18.49 3gqp n ALA 79 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3gqp n MET 80 N -1.37 2.77 0.17 0.00 2.81 -1.01 -4.81 117.12 115.67 3gqp n MET 80 Ca 0.09 -1.70 0.14 0.00 -1.81 0.00 0.00 57.70 54.42 3gqp n MET 80 Cb 0.23 -1.10 0.70 0.00 -0.71 0.00 0.00 33.22 32.35 3gqp n MET 80 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 3gqp h SER 81 N 0.18 0.00 0.18 7.83 4.64 -1.47 0.89 113.55 125.79 3gqp h SER 81 Ca 0.00 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 61.10 3gqp h SER 81 Cb 0.59 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 3gqp h SER 81 CO 0.00 0.00 -0.86 0.00 -0.87 0.00 0.00 176.83 175.10 3gqp h ALA 82 N 1.88 0.39 0.01 5.18 0.00 -1.87 -2.69 119.26 122.15 3gqp h ALA 82 Ca 0.10 -0.66 -0.24 0.00 0.00 0.00 0.00 54.91 54.11 3gqp h ALA 82 Cb 0.42 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.19 3gqp h ALA 82 CO -0.00 0.76 -0.98 -0.07 0.00 0.00 0.00 179.25 178.96 3gqp h LEU 83 N 0.33 0.60 -0.62 0.00 3.38 -1.45 -2.87 115.31 114.67 3gqp h LEU 83 Ca -0.07 -0.49 0.08 0.00 0.09 0.00 0.00 57.88 57.49 3gqp h LEU 83 Cb 1.48 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 41.99 3gqp h LEU 83 CO 0.16 1.29 0.29 -1.28 0.09 0.00 0.00 178.44 178.99 3gqp h SER 84 N 0.25 0.37 -0.34 -0.43 0.87 0.70 -1.07 113.55 113.90 3gqp h SER 84 Ca -0.09 0.06 -0.10 0.00 -1.23 0.00 0.00 61.79 60.42 3gqp h SER 84 Cb 1.62 -0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.57 3gqp h SER 84 CO 0.17 0.23 -0.19 -0.78 -0.53 0.00 0.00 176.83 175.73 3gqp h ASP 85 N 0.52 0.75 -0.81 6.23 3.58 -1.53 -2.75 116.42 122.40 3gqp h ASP 85 Ca 0.30 -0.42 0.07 0.00 0.42 0.00 0.00 57.03 57.40 3gqp h ASP 85 Cb 0.30 -0.21 -0.05 0.00 1.72 0.00 0.00 39.33 41.09 3gqp h ASP 85 CO -0.25 1.00 0.53 0.25 -2.88 0.00 0.00 179.24 177.90 3gqp h LEU 86 N 0.50 0.77 0.00 2.28 5.85 -1.21 0.12 115.31 123.61 3gqp h LEU 86 Ca 0.07 0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.65 3gqp h LEU 86 Cb 0.73 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.58 3gqp h LEU 86 CO 0.05 0.49 -1.97 1.41 -0.34 0.00 0.00 178.44 178.08 3gqp n HIS 87 N -4.49 0.21 -0.04 1.25 8.25 -0.45 -0.27 115.22 119.69 3gqp n HIS 87 Ca 0.12 0.07 0.01 0.00 -0.26 0.00 0.00 57.72 57.66 3gqp n HIS 87 Cb 0.23 -0.78 -0.12 0.00 1.12 0.00 0.00 29.99 30.44 3gqp n HIS 87 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3gqp n ALA 88 N -2.44 2.14 0.02 -1.41 0.00 -1.04 -1.01 120.51 116.77 3gqp n ALA 88 Ca -0.14 -0.64 -0.00 0.00 0.00 0.00 0.00 53.44 52.66 3gqp n ALA 88 Cb 0.80 -0.31 -0.00 0.00 0.00 0.00 0.00 19.45 19.95 3gqp n ALA 88 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 3gqp n TYR 89 N -2.27 0.00 0.00 0.00 9.36 -0.87 -3.40 117.16 119.98 3gqp n TYR 89 Ca -0.12 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.10 3gqp n TYR 89 Cb 0.67 -0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.37 3gqp n TYR 89 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 3gqp n LYS 90 N -3.19 0.00 -0.00 2.98 5.02 0.36 -4.29 118.16 119.03 3gqp n LYS 90 Ca -0.00 0.53 -0.21 0.00 -2.02 0.00 0.00 58.31 56.61 3gqp n LYS 90 Cb 0.31 -1.36 -0.14 0.00 -0.02 0.00 0.00 35.03 33.82 3gqp n LYS 90 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 3gqp n LEU 91 N -1.87 2.57 -2.63 -0.35 4.77 0.63 -5.02 117.00 115.09 3gqp n LEU 91 Ca 0.00 0.20 -0.01 0.00 -0.03 0.00 0.00 56.01 56.17 3gqp n LEU 91 Cb 0.00 -1.04 0.00 0.00 -2.33 0.00 0.00 43.42 40.05 3gqp n LEU 91 CO 0.00 0.84 -0.36 -1.14 -1.33 0.00 0.00 177.39 175.40 3gqp n ARG 92 N -3.45 -3.03 -3.40 3.23 0.00 -1.02 -5.00 116.66 104.00 3gqp n ARG 92 Ca -0.32 2.50 -0.37 0.00 -0.00 0.00 0.00 57.85 59.65 3gqp n ARG 92 Cb 1.05 -5.09 -0.07 0.00 0.00 0.00 0.00 32.46 28.35 3gqp n ARG 92 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3gqp s VAL 93 N -1.68 5.23 0.18 5.15 1.01 -0.18 -4.99 120.40 125.12 3gqp s VAL 93 Ca 0.04 0.78 -0.32 0.00 0.00 0.00 0.00 61.98 62.49 3gqp s VAL 93 Cb -0.01 -3.74 -0.11 0.00 0.00 0.00 0.00 36.38 32.51 3gqp s VAL 93 CO 0.72 0.33 1.78 -0.62 0.00 0.00 0.00 175.10 177.30 3gqp s ASP 94 N 0.67 6.38 0.43 3.32 -1.08 -1.26 -4.87 116.67 120.26 3gqp s ASP 94 Ca 0.22 2.84 0.36 0.00 -0.52 0.00 0.00 52.55 55.45 3gqp s ASP 94 Cb -0.14 -2.59 1.40 0.00 -1.46 0.00 0.00 42.92 40.13 3gqp s ASP 94 CO 0.08 -0.99 1.37 -2.65 0.52 0.00 0.00 175.17 173.49 3gqp n PRO 95 N 4.64 -0.02 0.27 4.34 -0.02 -1.26 -1.00 135.00 141.95 3gqp n PRO 95 Ca 0.17 1.03 0.11 0.00 -2.02 0.00 0.00 63.50 62.79 3gqp n PRO 95 Cb 0.36 -2.18 0.75 0.00 -0.02 0.00 0.00 33.50 32.42 3gqp n PRO 95 CO 0.00 0.00 0.00 -0.39 1.98 0.00 0.00 175.50 177.09 3gqp h VAL 96 N 0.00 0.75 0.00 -1.45 -1.51 -2.01 -2.24 116.25 109.78 3gqp h VAL 96 Ca 0.80 -0.18 -0.07 0.00 -1.23 0.00 0.00 66.70 66.02 3gqp h VAL 96 Cb 2.86 1.10 -0.01 0.00 -2.13 0.00 0.00 31.29 33.11 3gqp h VAL 96 CO -0.23 0.05 -0.34 0.78 -1.23 0.00 0.00 177.57 176.60 3gqp h ASN 97 N 0.00 0.00 -0.19 4.19 2.35 -1.43 -2.61 115.58 117.89 3gqp h ASN 97 Ca -0.00 0.00 -0.17 0.00 -0.55 0.00 0.00 56.30 55.58 3gqp h ASN 97 Cb 0.10 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.47 3gqp h ASN 97 CO 0.01 0.34 -0.53 -0.26 -1.65 0.00 0.00 177.43 175.34 3gqp h PHE 98 N 0.00 0.90 -0.88 1.19 0.04 -1.56 -2.56 116.94 114.07 3gqp h PHE 98 Ca -0.00 -0.35 0.07 0.00 2.80 0.00 0.00 57.97 60.48 3gqp h PHE 98 Cb 0.88 -0.16 -0.07 0.00 2.20 0.00 0.00 35.95 38.81 3gqp h PHE 98 CO 0.00 1.15 0.54 0.87 -0.60 0.00 0.00 178.31 180.27 3gqp h LYS 99 N 0.40 0.94 0.36 1.51 1.57 -1.46 0.49 116.57 120.38 3gqp h LYS 99 Ca -0.01 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 3gqp h LYS 99 Cb 1.15 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 33.24 3gqp h LYS 99 CO 0.11 0.62 -0.23 0.74 -0.57 0.00 0.00 179.45 180.12 3gqp h PHE 100 N 0.96 -0.60 -0.32 -1.35 0.04 -1.37 -1.86 116.94 112.44 3gqp h PHE 100 Ca 0.39 -0.01 -0.05 0.00 2.80 0.00 0.00 57.97 61.11 3gqp h PHE 100 Cb 0.23 0.22 -0.01 0.00 2.20 0.00 0.00 35.95 38.58 3gqp h PHE 100 CO -0.03 -0.35 0.02 1.25 -0.60 0.00 0.00 178.31 178.60 3gqp h LEU 101 N -0.57 0.54 -0.42 1.54 5.85 -1.26 -2.32 115.31 118.67 3gqp h LEU 101 Ca -0.04 -0.29 0.09 0.00 0.84 0.00 0.00 57.88 58.48 3gqp h LEU 101 Cb 0.47 -0.14 -0.09 0.00 0.37 0.00 0.00 40.66 41.27 3gqp h LEU 101 CO 0.03 0.70 -0.26 0.28 -0.34 0.00 0.00 178.44 178.85 3gqp h SER 102 N 0.37 -0.86 -0.29 1.25 0.02 -0.94 0.42 113.55 113.51 3gqp h SER 102 Ca 0.09 0.18 0.05 0.00 -0.84 0.00 0.00 61.79 61.27 3gqp h SER 102 Cb 0.41 0.44 -0.04 0.00 0.14 0.00 0.00 62.40 63.34 3gqp h SER 102 CO 0.01 -0.27 0.01 -0.74 -1.14 0.00 0.00 176.83 174.70 3gqp h HIS 103 N -0.18 0.01 0.00 3.45 -0.00 -1.28 -2.66 115.15 114.50 3gqp h HIS 103 Ca 0.20 0.02 -0.04 0.00 -0.00 0.00 0.00 60.37 60.55 3gqp h HIS 103 Cb 0.49 0.04 -0.01 0.00 -0.00 0.00 0.00 27.41 27.93 3gqp h HIS 103 CO -0.49 -0.03 -0.18 0.00 -0.00 0.00 0.00 177.93 177.22 3gqp h LEU 105 N 0.00 0.75 -0.80 0.00 3.38 -0.62 -1.13 115.31 116.88 3gqp h LEU 105 Ca -0.00 -0.34 -0.01 0.00 0.09 0.00 0.00 57.88 57.62 3gqp h LEU 105 Cb 0.35 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.86 3gqp h LEU 105 CO 0.02 0.91 0.47 -0.07 0.09 0.00 0.00 178.44 179.87 3gqp h LEU 106 N 0.57 0.97 0.18 1.67 3.38 -1.11 -0.09 115.31 120.88 3gqp h LEU 106 Ca 0.11 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.01 3gqp h LEU 106 Cb 0.56 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 3gqp h LEU 106 CO 0.03 0.75 -0.16 0.58 0.09 0.00 0.00 178.44 179.73 3gqp h VAL 107 N 1.10 0.64 -0.04 1.22 2.07 -0.92 -1.37 116.25 118.94 3gqp h VAL 107 Ca 0.29 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.83 3gqp h VAL 107 Cb -0.03 0.64 -0.02 0.00 -1.52 0.00 0.00 31.29 30.36 3gqp h VAL 107 CO -0.05 0.00 -0.09 0.74 0.02 0.00 0.00 177.57 178.19 3gqp h THR 108 N -0.37 0.77 -0.03 2.57 2.02 -0.98 -1.68 112.91 115.22 3gqp h THR 108 Ca -0.00 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.17 3gqp h THR 108 Cb 0.34 0.77 -0.00 0.00 -1.74 0.00 0.00 68.15 67.52 3gqp h THR 108 CO -0.03 0.00 -0.00 -0.07 0.37 0.00 0.00 175.52 175.79 3gqp h LEU 109 N -0.13 0.03 -0.31 2.58 3.38 -0.96 -0.68 115.31 119.22 3gqp h LEU 109 Ca 0.05 -0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.82 3gqp h LEU 109 Cb 0.19 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.94 3gqp h LEU 109 CO -0.11 0.05 -0.64 0.00 0.09 0.00 0.00 178.44 177.82 3gqp h ALA 110 N 1.96 0.48 -0.32 1.53 0.00 -0.85 0.18 119.26 122.23 3gqp h ALA 110 Ca 0.01 -0.55 -0.13 0.00 0.00 0.00 0.00 54.91 54.23 3gqp h ALA 110 Cb 0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 3gqp h ALA 110 CO 0.00 0.69 -0.33 0.00 0.00 0.00 0.00 179.25 179.62 3gqp n HIS 112 N -4.19 1.14 -3.15 0.00 -0.00 -0.31 -4.67 115.22 104.04 3gqp n HIS 112 Ca -0.03 0.32 -0.24 0.00 -0.00 0.00 0.00 57.72 57.76 3gqp n HIS 112 Cb 0.50 -1.18 -0.05 0.00 -0.00 0.00 0.00 29.99 29.26 3gqp n HIS 112 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 3gqp n HIS 113 N -3.26 2.29 -0.08 4.41 -0.00 0.63 -4.96 115.22 114.25 3gqp n HIS 113 Ca -0.24 -3.92 0.06 0.00 -0.00 0.00 0.00 57.72 53.62 3gqp n HIS 113 Cb 1.05 -0.47 0.41 0.00 -0.00 0.00 0.00 29.99 30.99 3gqp n HIS 113 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3gqp h PRO 114 N 3.41 0.59 -0.01 -0.41 0.13 -1.72 -1.76 132.00 132.22 3gqp h PRO 114 Ca 0.13 -0.04 -0.16 0.00 -0.87 0.00 0.00 66.00 65.06 3gqp h PRO 114 Cb 0.72 -0.13 -0.02 0.00 0.13 0.00 0.00 31.00 31.69 3gqp h PRO 114 CO 0.69 0.39 -0.73 0.00 -0.23 0.00 0.00 178.00 178.12 3gqp h ALA 115 N 1.68 0.76 0.04 -0.56 0.00 -1.92 -3.01 119.26 116.24 3gqp h ALA 115 Ca 0.23 -0.65 -0.22 0.00 0.00 0.00 0.00 54.91 54.27 3gqp h ALA 115 Cb 0.16 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3gqp h ALA 115 CO -0.06 0.87 -1.02 0.93 0.00 0.00 0.00 179.25 179.97 3gqp h GLU 116 N 0.06 0.12 -2.99 0.00 3.07 -1.84 -3.39 114.58 109.61 3gqp h GLU 116 Ca -0.02 -0.18 -0.42 0.00 -0.50 0.00 0.00 59.36 58.24 3gqp h GLU 116 Cb 1.29 0.06 0.00 0.00 -0.84 0.00 0.00 28.75 29.27 3gqp h GLU 116 CO 0.10 1.03 2.36 0.34 -1.40 0.00 0.00 179.01 181.45 3gqp n PHE 117 N -3.50 1.39 -1.61 4.33 7.35 -0.70 -4.72 117.46 120.00 3gqp n PHE 117 Ca -0.03 -2.16 -0.32 0.00 -0.76 0.00 0.00 57.45 54.18 3gqp n PHE 117 Cb 0.92 -1.87 0.06 0.00 0.35 0.00 0.00 39.48 38.93 3gqp n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gqp s THR 118 N 2.50 3.48 0.25 -2.13 -4.23 -1.26 -4.75 115.64 109.50 3gqp s THR 118 Ca 0.53 0.59 -0.10 0.00 -1.18 0.00 0.00 61.69 61.53 3gqp s THR 118 Cb 0.16 -3.13 0.34 0.00 1.34 0.00 0.00 72.50 71.21 3gqp s THR 118 CO -0.03 -0.53 1.60 -0.65 -0.54 0.00 0.00 174.62 174.47 3gqp h PRO 119 N -0.40 0.01 -0.37 3.99 0.11 -1.99 0.12 132.00 133.48 3gqp h PRO 119 Ca -0.45 -0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.59 3gqp h PRO 119 Cb 1.23 -0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 3gqp h PRO 119 CO 0.54 0.01 -0.05 0.00 -0.21 0.00 0.00 178.00 178.29 3gqp h ALA 120 N 1.80 1.23 0.05 -0.75 0.00 -1.96 -2.13 119.26 117.52 3gqp h ALA 120 Ca 0.40 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.95 3gqp h ALA 120 Cb 0.64 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.29 3gqp h ALA 120 CO -0.81 0.50 -0.49 0.28 0.00 0.00 0.00 179.25 178.74 3gqp h VAL 121 N 0.56 1.56 -0.91 0.00 2.07 -1.74 -2.25 116.25 115.55 3gqp h VAL 121 Ca 0.11 -2.27 0.18 0.00 0.82 0.00 0.00 66.70 65.54 3gqp h VAL 121 Cb 0.43 3.02 -0.17 0.00 -1.52 0.00 0.00 31.29 33.05 3gqp h VAL 121 CO 0.02 0.63 -0.25 -0.74 0.02 0.00 0.00 177.57 177.25 3gqp h HIS 122 N -0.47 -0.58 -0.27 1.57 6.17 -0.81 -0.40 115.15 120.36 3gqp h HIS 122 Ca -0.08 0.08 0.03 0.00 0.71 0.00 0.00 60.37 61.11 3gqp h HIS 122 Cb 1.31 0.40 -0.03 0.00 2.52 0.00 0.00 27.41 31.60 3gqp h HIS 122 CO 0.20 -0.39 0.11 0.00 0.71 0.00 0.00 177.93 178.55 3gqp h ALA 123 N 1.81 0.32 -0.49 5.26 0.00 -1.35 -2.18 119.26 122.62 3gqp h ALA 123 Ca 0.42 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.27 3gqp h ALA 123 Cb 0.65 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 3gqp h ALA 123 CO -0.94 -0.29 -0.01 0.77 0.00 0.00 0.00 179.25 178.78 3gqp h SER 124 N 0.24 0.80 0.18 0.00 0.02 -0.74 -2.50 113.55 111.54 3gqp h SER 124 Ca 0.12 -0.20 -0.13 0.00 -0.84 0.00 0.00 61.79 60.74 3gqp h SER 124 Cb 0.07 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.39 3gqp h SER 124 CO -0.11 0.87 -0.48 -0.07 -1.14 0.00 0.00 176.83 175.90 3gqp h LEU 125 N 0.76 0.38 0.10 5.07 3.38 -1.03 -0.67 115.31 123.31 3gqp h LEU 125 Ca 0.14 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 3gqp h LEU 125 Cb 0.48 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.13 3gqp h LEU 125 CO 0.02 0.81 -0.05 -0.78 0.09 0.00 0.00 178.44 178.53 3gqp h ASP 126 N 0.28 -0.12 -0.65 -0.43 3.58 -1.19 -0.09 116.42 117.81 3gqp h ASP 126 Ca 0.02 0.00 0.06 0.00 0.42 0.00 0.00 57.03 57.53 3gqp h ASP 126 Cb 0.95 0.03 -0.06 0.00 1.72 0.00 0.00 39.33 41.98 3gqp h ASP 126 CO 0.08 -0.08 0.35 0.11 -2.88 0.00 0.00 179.24 176.82 3gqp h LYS 127 N -0.14 0.63 -0.32 0.28 1.57 -1.28 -1.29 116.57 116.01 3gqp h LYS 127 Ca -0.01 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.64 3gqp h LYS 127 Cb 0.11 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 3gqp h LYS 127 CO 0.02 0.42 -0.12 0.35 -0.57 0.00 0.00 179.45 179.54 3gqp h PHE 128 N 0.65 0.75 -0.18 -1.35 3.57 -0.99 -1.51 116.94 117.87 3gqp h PHE 128 Ca 0.29 -0.18 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 3gqp h PHE 128 Cb 0.20 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 3gqp h PHE 128 CO -0.09 0.85 -0.20 0.74 -2.23 0.00 0.00 178.31 177.39 3gqp h PHE 129 N 0.42 0.34 0.00 0.41 0.04 -0.64 -1.74 116.94 115.78 3gqp h PHE 129 Ca 0.08 -0.06 0.00 0.00 2.80 0.00 0.00 57.97 60.79 3gqp h PHE 129 Cb 0.64 -0.09 0.00 0.00 2.20 0.00 0.00 35.95 38.70 3gqp h PHE 129 CO 0.06 0.51 -0.53 0.66 -0.60 0.00 0.00 178.31 178.40 3gqp h SER 130 N 0.29 0.00 0.63 2.17 4.64 -1.22 -0.99 113.55 119.07 3gqp h SER 130 Ca 0.05 -0.10 -0.16 0.00 -0.47 0.00 0.00 61.79 61.11 3gqp h SER 130 Cb 0.52 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.59 3gqp h SER 130 CO 0.03 0.05 -0.73 0.00 -0.87 0.00 0.00 176.83 175.31 3gqp h ALA 131 N 2.31 0.76 -0.15 5.18 0.00 -1.06 -0.87 119.26 125.44 3gqp h ALA 131 Ca 0.00 -0.65 -0.13 0.00 0.00 0.00 0.00 54.91 54.13 3gqp h ALA 131 Cb 0.84 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3gqp h ALA 131 CO 0.00 0.87 -0.43 0.28 0.00 0.00 0.00 179.25 179.97 3gqp h VAL 132 N 0.05 1.35 -0.46 0.00 2.07 -1.29 -3.11 116.25 114.86 3gqp h VAL 132 Ca -0.01 -1.70 -0.04 0.00 0.82 0.00 0.00 66.70 65.76 3gqp h VAL 132 Cb 1.29 2.03 -0.02 0.00 -1.52 0.00 0.00 31.29 33.06 3gqp h VAL 132 CO 0.10 0.52 0.12 0.28 0.02 0.00 0.00 177.57 178.61 3gqp h SER 133 N 0.19 0.63 -0.17 0.57 0.02 -1.09 -1.91 113.55 111.78 3gqp h SER 133 Ca -0.01 -0.10 -0.02 0.00 -0.84 0.00 0.00 61.79 60.83 3gqp h SER 133 Cb 1.05 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 63.42 3gqp h SER 133 CO 0.09 0.62 0.04 0.74 -1.14 0.00 0.00 176.83 177.18 3gqp h THR 134 N 0.66 1.21 0.02 -2.27 2.02 -1.25 -2.17 112.91 111.13 3gqp h THR 134 Ca 0.15 -0.67 0.03 0.00 0.77 0.00 0.00 66.41 66.69 3gqp h THR 134 Cb 0.24 1.33 -0.04 0.00 -1.74 0.00 0.00 68.15 67.94 3gqp h THR 134 CO -0.00 0.20 -0.23 0.58 0.37 0.00 0.00 175.52 176.43 3gqp h VAL 135 N 0.07 0.46 -0.48 3.16 2.07 -1.44 -2.44 116.25 117.65 3gqp h VAL 135 Ca 0.05 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.71 3gqp h VAL 135 Cb 0.28 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 30.49 3gqp h VAL 135 CO 0.00 0.00 0.44 -0.07 0.02 0.00 0.00 177.57 177.96 3gqp h LEU 136 N -0.37 0.00 -4.69 2.57 3.38 -1.32 -3.06 115.31 111.82 3gqp h LEU 136 Ca 0.06 0.00 -0.70 0.00 0.09 0.00 0.00 57.88 57.33 3gqp h LEU 136 Cb 0.45 0.00 -0.26 0.00 0.09 0.00 0.00 40.66 40.94 3gqp h LEU 136 CO -0.20 0.00 0.92 0.35 0.09 0.00 0.00 178.44 179.60 3gqp n THR 137 N -3.95 3.54 -0.03 0.22 -2.24 -0.82 -3.44 114.28 107.56 3gqp n THR 137 Ca 0.09 -3.77 -0.02 0.00 -2.27 0.00 0.00 64.05 58.08 3gqp n THR 137 Cb 0.64 -1.28 -0.01 0.00 -2.10 0.00 0.00 70.33 67.59 3gqp n THR 137 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3gqp n SER 138 N -0.39 0.69 -0.89 3.42 3.41 -1.16 -4.73 113.62 113.98 3gqp n SER 138 Ca 0.54 0.31 0.03 0.00 -0.26 0.00 0.00 58.87 59.49 3gqp n SER 138 Cb 0.37 -0.62 0.14 0.00 -0.26 0.00 0.00 64.21 63.83 3gqp n SER 138 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3gqp n LYS 139 N -3.17 2.22 -0.69 4.33 5.02 -1.26 -4.63 118.16 119.98 3gqp n LYS 139 Ca -0.03 -1.07 0.52 0.00 -2.02 0.00 0.00 58.31 55.71 3gqp n LYS 139 Cb 0.13 -1.66 0.82 0.00 -0.02 0.00 0.00 35.03 34.30 3gqp n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 3gqp h TYR 140 N 1.42 0.04 0.00 2.13 0.05 -1.84 -3.42 116.97 115.35 3gqp h TYR 140 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 3gqp h TYR 140 Cb 0.89 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 38.62 3gqp h TYR 140 CO 0.34 -0.02 0.00 0.54 -1.05 0.00 0.00 178.16 177.97