#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 4.12 0.89 7.52 1.43 -1.26 -5.05 118.68 126.33 3gqp s LEU 2 Ca 0.00 1.41 -0.13 0.00 -1.03 0.00 0.00 54.13 54.38 3gqp s LEU 2 Cb 0.00 -3.54 0.16 0.00 0.03 0.00 0.00 46.19 42.84 3gqp s LEU 2 CO 0.00 -0.64 1.24 -0.94 0.23 0.00 0.00 176.35 176.24 3gqp s SER 3 N 1.20 3.62 0.13 2.29 1.04 -1.26 -4.91 113.70 115.81 3gqp s SER 3 Ca 0.45 0.31 -0.13 0.00 0.48 0.00 0.00 55.95 57.06 3gqp s SER 3 Cb -0.16 -0.52 -0.02 0.00 0.10 0.00 0.00 66.02 65.43 3gqp s SER 3 CO 0.08 -2.41 1.55 0.00 0.98 0.00 0.00 173.24 173.44 3gqp h ALA 4 N -1.35 0.57 -0.26 5.32 0.00 -2.00 -2.26 119.26 119.28 3gqp h ALA 4 Ca -0.44 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.09 3gqp h ALA 4 Cb 1.26 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 3gqp h ALA 4 CO 0.45 0.42 -0.15 0.00 0.00 0.00 0.00 179.25 179.97 3gqp h ALA 5 N 0.87 1.26 -0.63 0.00 0.00 -1.99 -2.18 119.26 116.58 3gqp h ALA 5 Ca 0.11 -0.28 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 3gqp h ALA 5 Cb 0.59 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 3gqp h ALA 5 CO 0.04 0.49 0.12 -0.44 0.00 0.00 0.00 179.25 179.45 3gqp h ASP 6 N 0.41 0.99 -0.24 0.00 3.32 -1.90 0.38 116.42 119.38 3gqp h ASP 6 Ca 0.07 -0.25 -0.03 0.00 0.02 0.00 0.00 57.03 56.84 3gqp h ASP 6 Cb 0.51 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 3gqp h ASP 6 CO 0.03 0.99 0.02 0.11 -1.72 0.00 0.00 179.24 178.67 3gqp h LYS 7 N 0.95 0.42 -0.14 3.56 1.57 -1.01 0.10 116.57 122.02 3gqp h LYS 7 Ca 0.19 -0.12 -0.14 0.00 -1.87 0.00 0.00 60.65 58.71 3gqp h LYS 7 Cb 0.41 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 3gqp h LYS 7 CO 0.01 0.57 -0.53 0.66 -0.57 0.00 0.00 179.45 179.59 3gqp h SER 8 N 0.21 0.45 -0.05 0.86 4.64 -1.40 -1.57 113.55 116.68 3gqp h SER 8 Ca 0.07 -0.23 0.02 0.00 -0.47 0.00 0.00 61.79 61.18 3gqp h SER 8 Cb 0.37 -0.13 -0.02 0.00 -0.31 0.00 0.00 62.40 62.31 3gqp h SER 8 CO 0.01 0.89 -0.07 0.78 -0.87 0.00 0.00 176.83 177.57 3gqp h ASN 9 N 0.31 -0.20 0.09 4.97 -0.26 -0.76 -0.88 115.58 118.85 3gqp h ASN 9 Ca 0.01 0.04 -0.00 0.00 -0.56 0.00 0.00 56.30 55.78 3gqp h ASN 9 Cb 1.03 0.10 0.00 0.00 -1.06 0.00 0.00 38.32 38.39 3gqp h ASN 9 CO 0.09 -0.10 -0.04 0.58 -1.06 0.00 0.00 177.43 176.90 3gqp h VAL 10 N -0.10 0.93 -0.19 2.81 2.07 -0.59 -2.09 116.25 119.09 3gqp h VAL 10 Ca 0.04 -0.03 -0.06 0.00 0.82 0.00 0.00 66.70 67.47 3gqp h VAL 10 Cb 0.16 0.95 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 3gqp h VAL 10 CO -0.11 0.01 -0.17 0.11 0.02 0.00 0.00 177.57 177.43 3gqp h LYS 11 N -0.13 0.32 0.53 1.57 1.57 -1.35 -0.20 116.57 118.89 3gqp h LYS 11 Ca -0.01 -0.09 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 3gqp h LYS 11 Cb 0.10 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 3gqp h LYS 11 CO 0.02 0.49 -0.45 0.00 -0.57 0.00 0.00 179.45 178.93 3gqp h ALA 12 N 1.54 -1.05 -0.59 3.86 0.00 -0.87 -0.87 119.26 121.27 3gqp h ALA 12 Ca 0.05 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 54.86 3gqp h ALA 12 Cb 0.47 0.63 -0.07 0.00 0.00 0.00 0.00 17.79 18.83 3gqp h ALA 12 CO 0.03 -1.13 0.24 0.00 0.00 0.00 0.00 179.25 178.39 3gqp h TRP 14 N 0.43 0.54 -0.39 0.00 2.91 -0.93 -0.66 115.95 117.85 3gqp h TRP 14 Ca 0.29 -0.06 -0.12 0.00 1.13 0.00 0.00 58.89 60.12 3gqp h TRP 14 Cb 0.32 -0.15 -0.01 0.00 -0.51 0.00 0.00 29.16 28.81 3gqp h TRP 14 CO -0.15 0.56 -0.25 0.78 -1.03 0.00 0.00 178.44 178.35 3gqp h GLY 15 N 0.87 0.86 1.41 2.65 0.00 -0.87 -1.52 103.07 106.48 3gqp h GLY 15 Ca 0.10 -0.76 -0.18 0.00 0.00 0.00 0.00 47.33 46.49 3gqp h GLY 15 CO 0.02 0.70 -0.61 0.50 0.00 0.00 0.00 176.54 177.14 3gqp h LYS 16 N 0.69 0.61 -0.46 4.80 1.79 -0.71 -2.61 116.57 120.68 3gqp h LYS 16 Ca 0.09 -0.42 -0.00 0.00 -2.18 0.00 0.00 60.65 58.14 3gqp h LYS 16 Cb 0.78 0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 31.47 3gqp h LYS 16 CO 0.06 1.03 0.27 0.82 -1.08 0.00 0.00 179.45 180.56 3gqp h ILE 17 N 0.45 1.15 0.00 1.86 2.04 -1.20 -3.47 117.51 118.34 3gqp h ILE 17 Ca -0.01 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.50 3gqp h ILE 17 Cb 1.18 0.55 0.00 0.00 -0.74 0.00 0.00 36.82 37.82 3gqp h ILE 17 CO 0.12 0.15 0.00 0.61 0.00 0.00 0.00 178.15 179.03 3gqp n GLY 18 N -1.07 3.36 0.00 5.37 0.00 -0.57 -1.83 105.19 110.44 3gqp n GLY 18 Ca 0.01 -0.06 0.03 0.00 0.00 0.00 0.00 46.02 46.00 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 4.03 0.00 -1.31 1.61 3.41 -1.26 -2.57 113.62 117.52 3gqp n SER 19 Ca 0.00 0.43 0.06 0.00 -0.26 0.00 0.00 58.87 59.11 3gqp n SER 19 Cb 0.00 -0.45 0.27 0.00 -0.26 0.00 0.00 64.21 63.77 3gqp n SER 19 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3gqp n HIS 20 N -1.45 1.21 -0.08 7.33 -0.00 -0.76 -4.48 115.22 116.99 3gqp n HIS 20 Ca 0.02 -0.46 -0.08 0.00 -0.00 0.00 0.00 57.72 57.20 3gqp n HIS 20 Cb 0.07 -0.25 -0.01 0.00 -0.00 0.00 0.00 29.99 29.81 3gqp n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3gqp h ALA 21 N 3.66 0.35 -0.61 -1.41 0.00 -1.67 -1.56 119.26 118.03 3gqp h ALA 21 Ca 0.00 0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.02 3gqp h ALA 21 Cb 1.25 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.95 3gqp h ALA 21 CO 0.22 -0.27 0.25 0.78 0.00 0.00 0.00 179.25 180.23 3gqp h GLY 22 N 0.27 0.86 1.23 0.00 0.00 -1.81 -0.35 103.07 103.27 3gqp h GLY 22 Ca 0.13 -0.14 -0.10 0.00 0.00 0.00 0.00 47.33 47.22 3gqp h GLY 22 CO -0.11 0.01 -0.07 0.83 0.00 0.00 0.00 176.54 177.20 3gqp h GLU 23 N 0.45 0.91 -0.71 4.80 5.08 -1.82 0.55 114.58 123.83 3gqp h GLU 23 Ca 0.30 -0.30 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 3gqp h GLU 23 Cb 0.35 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.49 3gqp h GLU 23 CO -0.28 0.95 0.22 -0.92 -1.00 0.00 0.00 179.01 177.98 3gqp h TYR 24 N 0.83 1.15 -0.44 4.33 3.20 -0.94 -1.14 116.97 123.96 3gqp h TYR 24 Ca 0.14 -0.12 -0.10 0.00 3.14 0.00 0.00 58.73 61.79 3gqp h TYR 24 Cb 0.59 -0.33 -0.01 0.00 1.54 0.00 0.00 36.73 38.51 3gqp h TYR 24 CO 0.04 0.92 -0.12 0.78 -1.64 0.00 0.00 178.16 178.13 3gqp h GLY 25 N 1.05 0.93 1.10 1.82 0.00 -0.69 -1.65 103.07 105.62 3gqp h GLY 25 Ca 0.23 -0.77 -0.04 0.00 0.00 0.00 0.00 47.33 46.74 3gqp h GLY 25 CO -0.01 0.71 0.33 0.00 0.00 0.00 0.00 176.54 177.57 3gqp h ALA 26 N 0.86 1.11 -0.18 3.60 0.00 -0.74 -1.61 119.26 122.30 3gqp h ALA 26 Ca 0.11 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.74 3gqp h ALA 26 Cb 0.66 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 3gqp h ALA 26 CO 0.05 0.65 -0.25 1.49 0.00 0.00 0.00 179.25 181.18 3gqp h GLU 27 N 1.13 0.49 -1.00 0.00 4.81 -1.11 -2.14 114.58 116.76 3gqp h GLU 27 Ca 0.26 -0.29 0.11 0.00 -0.13 0.00 0.00 59.36 59.32 3gqp h GLU 27 Cb 0.18 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.50 3gqp h GLU 27 CO -0.03 0.88 0.63 0.00 -0.73 0.00 0.00 179.01 179.77 3gqp h ALA 28 N 0.61 1.49 -0.23 2.92 0.00 -1.07 -0.34 119.26 122.63 3gqp h ALA 28 Ca 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3gqp h ALA 28 Cb 0.82 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 3gqp h ALA 28 CO 0.06 0.27 0.01 -0.07 0.00 0.00 0.00 179.25 179.52 3gqp h LEU 29 N 1.03 0.39 -0.63 0.00 3.38 -1.15 0.24 115.31 118.56 3gqp h LEU 29 Ca 0.48 -0.29 -0.04 0.00 0.09 0.00 0.00 57.88 58.12 3gqp h LEU 29 Cb 0.43 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.05 3gqp h LEU 29 CO -0.25 0.59 0.25 -0.08 0.09 0.00 0.00 178.44 179.03 3gqp h GLU 30 N 0.18 0.94 -0.75 1.13 4.81 -0.97 0.10 114.58 120.03 3gqp h GLU 30 Ca 0.07 -0.17 0.04 0.00 -0.13 0.00 0.00 59.36 59.17 3gqp h GLU 30 Cb 0.38 -0.15 -0.05 0.00 0.63 0.00 0.00 28.75 29.56 3gqp h GLU 30 CO 0.01 0.80 0.46 0.00 -0.73 0.00 0.00 179.01 179.56 3gqp h ARG 31 N 0.88 0.86 0.18 1.92 3.08 -1.04 -0.99 114.38 119.27 3gqp h ARG 31 Ca 0.21 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 60.20 3gqp h ARG 31 Cb 0.21 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.07 3gqp h ARG 31 CO -0.02 0.57 -0.09 1.15 -1.07 0.00 0.00 179.97 180.52 3gqp h THR 32 N 0.88 0.86 0.00 2.04 2.02 -0.41 0.10 112.91 118.41 3gqp h THR 32 Ca 0.32 -0.14 -0.02 0.00 0.77 0.00 0.00 66.41 67.34 3gqp h THR 32 Cb 0.08 0.95 -0.00 0.00 -1.74 0.00 0.00 68.15 67.44 3gqp h THR 32 CO -0.14 0.03 -0.08 -0.26 0.37 0.00 0.00 175.52 175.45 3gqp h PHE 33 N -0.30 0.00 0.00 3.16 0.04 -0.72 0.03 116.94 119.14 3gqp h PHE 33 Ca -0.02 0.00 -0.12 0.00 2.80 0.00 0.00 57.97 60.63 3gqp h PHE 33 Cb 0.24 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.37 3gqp h PHE 33 CO -0.05 0.08 -0.78 0.00 -0.60 0.00 0.00 178.31 176.96 3gqp h SER 35 N -1.00 0.00 -2.15 0.00 0.02 -0.81 -3.39 113.55 106.22 3gqp h SER 35 Ca -0.18 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.20 3gqp h SER 35 Cb 0.95 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 63.10 3gqp h SER 35 CO -0.11 0.00 -1.01 0.49 -1.14 0.00 0.00 176.83 175.06 3gqp n PHE 36 N -3.10 -0.00 0.30 3.45 3.72 -0.01 -5.00 117.46 116.82 3gqp n PHE 36 Ca 0.04 -3.58 0.19 0.00 -0.05 0.00 0.00 57.45 54.04 3gqp n PHE 36 Cb 0.51 -0.22 1.02 0.00 -0.94 0.00 0.00 39.48 39.85 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 4.48 0.00 0.00 -1.08 0.11 -1.73 -2.21 132.00 131.57 3gqp h PRO 37 Ca 0.14 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.24 3gqp h PRO 37 Cb 0.86 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.97 3gqp h PRO 37 CO 0.48 0.00 -0.04 1.79 -0.21 0.00 0.00 178.00 180.02 3gqp h THR 38 N 0.00 0.30 0.00 -1.15 1.35 -1.91 -2.05 112.91 109.45 3gqp h THR 38 Ca 0.02 -0.23 -0.05 0.00 -0.55 0.00 0.00 66.41 65.59 3gqp h THR 38 Cb 0.14 1.17 -0.01 0.00 -1.73 0.00 0.00 68.15 67.72 3gqp h THR 38 CO -0.00 0.04 -0.25 0.71 -0.25 0.00 0.00 175.52 175.77 3gqp h THR 39 N 0.00 1.04 -0.01 6.82 1.35 -1.72 -2.91 112.91 117.48 3gqp h THR 39 Ca -0.00 -0.89 0.00 0.00 -0.55 0.00 0.00 66.41 64.97 3gqp h THR 39 Cb 0.17 1.50 -0.00 0.00 -1.73 0.00 0.00 68.15 68.08 3gqp h THR 39 CO 0.00 0.24 0.02 0.11 -0.25 0.00 0.00 175.52 175.64 3gqp h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.57 -2.60 116.57 118.69 3gqp h LYS 40 Ca -0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3gqp h LYS 40 Cb 0.48 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.79 3gqp h LYS 40 CO 0.03 0.00 -0.00 1.79 -0.57 0.00 0.00 179.45 180.70 3gqp h THR 41 N 0.00 0.18 0.00 -0.16 1.35 -1.70 -1.54 112.91 111.05 3gqp h THR 41 Ca 0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 3gqp h THR 41 Cb 0.04 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.48 3gqp h THR 41 CO -0.00 0.00 -0.38 -1.22 -0.25 0.00 0.00 175.52 173.67 3gqp n TYR 42 N -3.33 0.26 -2.73 4.73 4.01 -0.98 -4.27 117.16 114.84 3gqp n TYR 42 Ca -0.03 0.07 -0.21 0.00 -0.16 0.00 0.00 57.90 57.58 3gqp n TYR 42 Cb 0.09 -0.49 -0.01 0.00 -0.31 0.00 0.00 39.34 38.62 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 -1.76 2.48 0.88 -0.72 3.72 -0.58 -4.84 117.46 116.65 3gqp n PHE 43 Ca 0.05 -3.33 0.12 0.00 -0.05 0.00 0.00 57.45 54.24 3gqp n PHE 43 Cb 0.38 -0.30 0.53 0.00 -0.94 0.00 0.00 39.48 39.15 3gqp n PHE 43 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36 3gqp n PRO 44 N -0.21 0.05 0.00 -1.08 -0.04 -1.23 -2.31 135.00 130.19 3gqp n PRO 44 Ca 0.27 0.08 0.13 0.00 -0.04 0.00 0.00 63.50 63.94 3gqp n PRO 44 Cb 0.64 -1.50 0.48 0.00 -0.04 0.00 0.00 33.50 33.09 3gqp n PRO 44 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 3gqp n HIS 45 N -1.47 0.00 -3.41 0.54 1.44 -1.26 -4.90 115.22 106.16 3gqp n HIS 45 Ca 0.07 0.00 -0.36 0.00 -2.01 0.00 0.00 57.72 55.42 3gqp n HIS 45 Cb 0.27 -0.32 -0.06 0.00 0.12 0.00 0.00 29.99 30.00 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 -2.85 3.65 -0.06 -1.40 0.40 -0.98 -5.07 117.98 111.67 3gqp s PHE 46 Ca 0.17 1.03 -0.30 0.00 -0.60 0.00 0.00 56.93 57.23 3gqp s PHE 46 Cb 0.19 -2.33 -0.04 0.00 0.51 0.00 0.00 43.02 41.35 3gqp s PHE 46 CO 0.57 0.51 1.29 0.34 0.70 0.00 0.00 175.22 178.63 3gqp s ASP 47 N -1.52 6.95 0.00 1.36 -1.08 -1.26 -4.90 116.67 116.22 3gqp s ASP 47 Ca 0.33 1.89 0.00 0.00 -0.52 0.00 0.00 52.55 54.25 3gqp s ASP 47 Cb -0.16 -2.55 0.00 0.00 -1.46 0.00 0.00 42.92 38.75 3gqp s ASP 47 CO 0.18 -0.68 0.95 0.18 0.52 0.00 0.00 175.17 176.32 3gqp n LEU 48 N 5.65 1.85 -4.66 -1.34 4.77 -1.26 -4.23 117.00 117.78 3gqp n LEU 48 Ca 0.12 -1.85 -0.30 0.00 -0.03 0.00 0.00 56.01 53.96 3gqp n LEU 48 Cb 0.45 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.71 3gqp n LEU 48 CO 0.57 0.46 0.64 -0.94 -1.33 0.00 0.00 177.39 176.79 3gqp s SER 49 N -0.89 2.83 0.24 -1.43 1.04 -1.26 -4.90 113.70 109.32 3gqp s SER 49 Ca 0.00 1.62 -0.31 0.00 0.48 0.00 0.00 55.95 57.73 3gqp s SER 49 Cb 0.00 -2.27 -0.12 0.00 0.10 0.00 0.00 66.02 63.73 3gqp s SER 49 CO 0.00 -3.07 1.69 -2.28 0.98 0.00 0.00 173.24 170.57 3gqp s HIS 50 N -2.78 2.84 -0.03 5.02 2.46 -1.26 -2.22 115.29 119.32 3gqp s HIS 50 Ca 0.65 0.47 0.00 0.00 0.47 0.00 0.00 55.06 56.65 3gqp s HIS 50 Cb -0.20 -4.13 0.00 0.00 -0.13 0.00 0.00 32.58 28.12 3gqp s HIS 50 CO 0.59 -4.14 0.00 0.41 -2.47 0.00 0.00 174.74 169.12 3gqp n GLY 51 N 3.41 0.44 3.65 1.59 0.00 -1.26 -4.97 105.19 108.05 3gqp n GLY 51 Ca 0.14 -0.68 -0.48 0.00 0.00 0.00 0.00 46.02 45.00 3gqp n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3gqp n SER 52 N 1.21 2.72 0.11 1.61 2.88 -0.94 -4.88 113.62 116.33 3gqp n SER 52 Ca -0.00 1.09 -0.03 0.00 -1.33 0.00 0.00 58.87 58.60 3gqp n SER 52 Cb 0.02 -1.37 0.14 0.00 -0.75 0.00 0.00 64.21 62.25 3gqp n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3gqp h ALA 53 N 5.57 0.91 -0.36 -1.46 0.00 -1.91 -2.47 119.26 119.55 3gqp h ALA 53 Ca -0.46 -0.55 -0.07 0.00 0.00 0.00 0.00 54.91 53.83 3gqp h ALA 53 Cb 1.27 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.96 3gqp h ALA 53 CO 0.86 0.75 -0.05 0.37 0.00 0.00 0.00 179.25 181.18 3gqp h GLN 54 N 0.09 0.67 -0.84 0.00 4.15 -1.90 -0.08 115.11 117.21 3gqp h GLN 54 Ca -0.01 -0.24 0.02 0.00 0.77 0.00 0.00 58.65 59.20 3gqp h GLN 54 Cb 1.10 -0.05 -0.05 0.00 0.21 0.00 0.00 27.48 28.70 3gqp h GLN 54 CO 0.09 0.81 0.55 0.28 -1.93 0.00 0.00 178.83 178.63 3gqp h VAL 55 N 0.47 1.17 -0.55 2.39 2.07 -1.73 -1.92 116.25 118.15 3gqp h VAL 55 Ca 0.10 -0.37 -0.11 0.00 0.82 0.00 0.00 66.70 67.13 3gqp h VAL 55 Cb 0.54 -0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.28 3gqp h VAL 55 CO 0.03 0.20 -0.10 0.11 0.02 0.00 0.00 177.57 177.83 3gqp h LYS 56 N 1.09 1.04 -0.74 1.57 1.57 -1.00 -0.06 116.57 120.04 3gqp h LYS 56 Ca 0.32 -0.38 -0.05 0.00 -1.87 0.00 0.00 60.65 58.68 3gqp h LYS 56 Cb -0.05 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 3gqp h LYS 56 CO -0.10 1.08 0.29 0.00 -0.57 0.00 0.00 179.45 180.15 3gqp h ALA 57 N 0.93 0.97 -0.13 3.86 0.00 -0.94 -2.59 119.26 121.36 3gqp h ALA 57 Ca 0.14 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.77 3gqp h ALA 57 Cb 0.67 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3gqp h ALA 57 CO 0.05 0.60 -0.30 1.25 0.00 0.00 0.00 179.25 180.85 3gqp h HIS 58 N 1.07 0.29 -0.86 0.00 -0.00 -1.13 -2.93 115.15 111.59 3gqp h HIS 58 Ca 0.25 -0.06 0.07 0.00 -0.00 0.00 0.00 60.37 60.62 3gqp h HIS 58 Cb 0.23 -0.07 -0.06 0.00 -0.00 0.00 0.00 27.41 27.50 3gqp h HIS 58 CO 0.02 0.53 0.53 0.78 -0.00 0.00 0.00 177.93 179.79 3gqp h GLY 59 N 1.04 1.30 0.87 5.26 0.00 -0.62 -0.73 103.07 110.21 3gqp h GLY 59 Ca 0.03 -0.38 -0.00 0.00 0.00 0.00 0.00 47.33 46.98 3gqp h GLY 59 CO 0.05 0.25 0.02 -1.61 0.00 0.00 0.00 176.54 175.25 3gqp h GLN 60 N 0.96 0.06 -0.67 4.80 5.75 -1.41 0.99 115.11 125.59 3gqp h GLN 60 Ca 0.38 -0.01 0.07 0.00 -0.15 0.00 0.00 58.65 58.94 3gqp h GLN 60 Cb 0.20 -0.01 -0.06 0.00 1.07 0.00 0.00 27.48 28.68 3gqp h GLN 60 CO -0.18 0.18 0.36 0.87 -2.65 0.00 0.00 178.83 177.40 3gqp h LYS 61 N -0.07 0.63 -0.51 1.69 1.57 -1.29 0.28 116.57 118.87 3gqp h LYS 61 Ca 0.01 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 3gqp h LYS 61 Cb 0.14 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 3gqp h LYS 61 CO -0.00 0.42 0.33 0.28 -0.57 0.00 0.00 179.45 179.91 3gqp h VAL 62 N 0.65 1.14 -0.86 0.50 2.07 -1.05 -1.83 116.25 116.88 3gqp h VAL 62 Ca 0.31 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.56 3gqp h VAL 62 Cb 0.23 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.35 3gqp h VAL 62 CO -0.20 0.14 0.55 0.00 0.02 0.00 0.00 177.57 178.08 3gqp h ALA 63 N 1.18 1.37 -0.54 1.67 0.00 0.15 -2.14 119.26 120.94 3gqp h ALA 63 Ca 0.19 -0.07 -0.09 0.00 0.00 0.00 0.00 54.91 54.93 3gqp h ALA 63 Cb -0.06 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.36 3gqp h ALA 63 CO -0.04 0.58 -0.04 -0.44 0.00 0.00 0.00 179.25 179.31 3gqp h ASP 64 N 1.16 0.94 -0.47 0.00 3.32 -0.10 0.23 116.42 121.50 3gqp h ASP 64 Ca 0.31 -0.27 -0.11 0.00 0.02 0.00 0.00 57.03 56.98 3gqp h ASP 64 Cb -0.11 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.17 3gqp h ASP 64 CO -0.07 1.01 -0.14 0.00 -1.72 0.00 0.00 179.24 178.33 3gqp h ALA 65 N 1.08 0.64 -0.35 3.45 0.00 -1.19 -1.44 119.26 121.45 3gqp h ALA 65 Ca 0.15 -0.35 -0.14 0.00 0.00 0.00 0.00 54.91 54.57 3gqp h ALA 65 Cb 0.56 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3gqp h ALA 65 CO 0.03 0.57 -0.35 -0.07 0.00 0.00 0.00 179.25 179.43 3gqp h LEU 66 N 0.76 0.84 -0.84 0.00 3.38 -1.06 -0.76 115.31 117.64 3gqp h LEU 66 Ca 0.11 -0.36 0.12 0.00 0.09 0.00 0.00 57.88 57.84 3gqp h LEU 66 Cb 0.70 -0.23 -0.08 0.00 0.09 0.00 0.00 40.66 41.13 3gqp h LEU 66 CO 0.05 1.10 0.46 0.74 0.09 0.00 0.00 178.44 180.89 3gqp h THR 67 N 0.67 0.84 -0.40 0.22 2.02 -0.51 0.24 112.91 115.99 3gqp h THR 67 Ca 0.07 -0.25 -0.14 0.00 0.77 0.00 0.00 66.41 66.85 3gqp h THR 67 Cb 0.90 0.04 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 3gqp h THR 67 CO 0.08 0.13 -0.31 1.56 0.37 0.00 0.00 175.52 177.35 3gqp h GLN 68 N 0.73 0.92 -0.70 6.66 4.20 -0.98 -2.95 115.11 122.99 3gqp h GLN 68 Ca 0.43 -0.45 0.00 0.00 0.06 0.00 0.00 58.65 58.69 3gqp h GLN 68 Cb 0.48 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.23 3gqp h GLN 68 CO -0.29 1.11 0.45 0.00 -0.67 0.00 0.00 178.83 179.43 3gqp h ALA 69 N 0.79 0.89 -0.75 3.87 0.00 -0.68 -2.55 119.26 120.83 3gqp h ALA 69 Ca 0.07 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 54.99 3gqp h ALA 69 Cb 0.90 -0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.36 3gqp h ALA 69 CO 0.08 0.32 0.49 0.28 0.00 0.00 0.00 179.25 180.43 3gqp h VAL 70 N 0.95 1.04 0.00 0.00 2.07 -0.52 -1.98 116.25 117.80 3gqp h VAL 70 Ca 0.25 -0.28 -0.02 0.00 0.82 0.00 0.00 66.70 67.48 3gqp h VAL 70 Cb -0.09 0.16 -0.00 0.00 -1.52 0.00 0.00 31.29 29.83 3gqp h VAL 70 CO -0.05 0.15 -0.08 0.00 0.02 0.00 0.00 177.57 177.60 3gqp h ALA 71 N 1.59 0.97 -0.88 1.67 0.00 -1.29 -3.34 119.26 117.98 3gqp h ALA 71 Ca 0.32 -0.08 -0.41 0.00 0.00 0.00 0.00 54.91 54.74 3gqp h ALA 71 Cb 0.22 -0.01 -0.41 0.00 0.00 0.00 0.00 17.79 17.59 3gqp h ALA 71 CO -0.11 0.11 -0.99 0.72 0.00 0.00 0.00 179.25 178.98 3gqp n HIS 72 N -3.16 2.01 0.33 0.00 -0.00 -0.79 -4.85 115.22 108.76 3gqp n HIS 72 Ca 0.02 -2.53 0.13 0.00 -0.00 0.00 0.00 57.72 55.34 3gqp n HIS 72 Cb 0.45 -0.26 0.56 0.00 -0.00 0.00 0.00 29.99 30.73 3gqp n HIS 72 CO 0.00 0.00 0.00 0.52 -0.00 0.00 0.00 176.34 176.86 3gqp h MET 73 N 2.61 0.00 0.00 -0.41 2.86 -1.57 -2.64 114.93 115.78 3gqp h MET 73 Ca 0.08 0.00 -0.16 0.00 -2.06 0.00 0.00 59.70 57.56 3gqp h MET 73 Cb 1.24 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.87 3gqp h MET 73 CO 0.53 0.00 -0.75 -0.44 1.06 0.00 0.00 176.91 177.32 3gqp h ASP 74 N 0.00 0.00 -1.46 1.22 3.32 -1.88 -3.39 116.42 114.23 3gqp h ASP 74 Ca 0.00 0.00 -0.42 0.00 0.02 0.00 0.00 57.03 56.63 3gqp h ASP 74 Cb 0.30 0.00 -0.29 0.00 0.22 0.00 0.00 39.33 39.56 3gqp h ASP 74 CO 0.00 0.75 -0.83 -0.67 -1.72 0.00 0.00 179.24 176.77 3gqp n ASP 75 N -3.54 -1.31 -0.10 6.45 2.03 -1.02 -4.99 116.55 114.08 3gqp n ASP 75 Ca -0.00 -2.80 -0.00 0.00 0.52 0.00 0.00 54.79 52.51 3gqp n ASP 75 Cb 0.75 0.35 0.27 0.00 -0.72 0.00 0.00 41.12 41.77 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 4.56 0.68 -0.69 -2.67 3.38 -1.72 -2.86 115.31 115.99 3gqp h LEU 76 Ca 0.07 -0.08 0.15 0.00 0.09 0.00 0.00 57.88 58.11 3gqp h LEU 76 Cb 0.96 -0.17 -0.11 0.00 0.09 0.00 0.00 40.66 41.43 3gqp h LEU 76 CO 0.33 0.61 0.10 -0.65 0.09 0.00 0.00 178.44 178.92 3gqp h PRO 77 N 0.75 0.20 -0.19 1.13 0.11 -1.94 -1.17 132.00 130.89 3gqp h PRO 77 Ca 0.18 -0.01 -0.19 0.00 0.11 0.00 0.00 66.00 66.09 3gqp h PRO 77 Cb 0.13 -0.04 0.01 0.00 0.11 0.00 0.00 31.00 31.20 3gqp h PRO 77 CO -0.02 0.13 -0.64 0.00 -0.21 0.00 0.00 178.00 177.26 3gqp h THR 78 N 0.20 1.29 -0.01 -1.15 1.03 -1.91 -3.26 112.91 109.11 3gqp h THR 78 Ca 0.38 -1.85 -0.20 0.00 -0.01 0.00 0.00 66.41 64.74 3gqp h THR 78 Cb 0.64 1.90 -0.01 0.00 -1.07 0.00 0.00 68.15 69.61 3gqp h THR 78 CO -0.52 0.59 -0.85 0.00 -0.01 0.00 0.00 175.52 174.72 3gqp h ALA 79 N 0.58 0.54 -0.71 0.00 0.00 -1.32 -3.19 119.26 115.15 3gqp h ALA 79 Ca -0.03 -0.70 -0.22 0.00 0.00 0.00 0.00 54.91 53.96 3gqp h ALA 79 Cb 1.26 -0.07 -0.13 0.00 0.00 0.00 0.00 17.79 18.85 3gqp h ALA 79 CO 0.14 0.88 0.29 -1.33 0.00 0.00 0.00 179.25 179.22 3gqp n MET 80 N -3.70 3.42 0.12 0.00 2.81 -0.47 -4.74 117.12 114.56 3gqp n MET 80 Ca -0.04 -2.82 -0.13 0.00 -1.81 0.00 0.00 57.70 52.91 3gqp n MET 80 Cb 0.79 -2.14 -0.06 0.00 -0.71 0.00 0.00 33.22 31.10 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 2.35 -0.63 -0.15 7.83 4.64 -1.59 0.10 113.55 126.11 3gqp h SER 81 Ca 0.28 0.07 -0.15 0.00 -0.47 0.00 0.00 61.79 61.52 3gqp h SER 81 Cb 2.27 0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 64.59 3gqp h SER 81 CO 0.72 -0.31 -0.43 0.00 -0.87 0.00 0.00 176.83 175.94 3gqp h ALA 82 N 0.34 0.73 -0.71 5.18 0.00 -1.88 -2.07 119.26 120.85 3gqp h ALA 82 Ca 0.02 -0.46 -0.05 0.00 0.00 0.00 0.00 54.91 54.42 3gqp h ALA 82 Cb 0.44 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 3gqp h ALA 82 CO -0.12 0.66 0.24 -0.07 0.00 0.00 0.00 179.25 179.97 3gqp h LEU 83 N 0.56 1.00 -0.36 0.00 3.38 -1.85 0.36 115.31 118.41 3gqp h LEU 83 Ca 0.04 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.84 3gqp h LEU 83 Cb 0.97 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.44 3gqp h LEU 83 CO 0.09 0.92 0.23 -1.28 0.09 0.00 0.00 178.44 178.49 3gqp h SER 84 N 1.04 0.42 -0.16 -0.43 0.87 -0.55 -1.30 113.55 113.43 3gqp h SER 84 Ca 0.23 -0.03 0.05 0.00 -1.23 0.00 0.00 61.79 60.81 3gqp h SER 84 Cb 0.26 -0.10 -0.05 0.00 -0.44 0.00 0.00 62.40 62.07 3gqp h SER 84 CO -0.01 0.32 -0.14 0.44 -0.53 0.00 0.00 176.83 176.91 3gqp h ASP 85 N 0.48 -0.46 0.00 6.23 3.32 -0.93 -1.66 116.42 123.40 3gqp h ASP 85 Ca 0.13 0.09 0.02 0.00 0.02 0.00 0.00 57.03 57.29 3gqp h ASP 85 Cb -0.03 0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.72 3gqp h ASP 85 CO -0.03 -0.19 -0.11 0.25 -1.72 0.00 0.00 179.24 177.44 3gqp h LEU 86 N -0.16 -0.32 -0.68 1.55 5.85 -0.83 0.40 115.31 121.12 3gqp h LEU 86 Ca 0.10 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 3gqp h LEU 86 Cb 0.31 0.14 -0.00 0.00 0.37 0.00 0.00 40.66 41.48 3gqp h LEU 86 CO -0.26 -0.16 -0.03 0.45 -0.34 0.00 0.00 178.44 178.10 3gqp h HIS 87 N -0.19 0.00 0.00 1.25 3.86 -1.12 0.21 115.15 119.16 3gqp h HIS 87 Ca 0.04 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.24 3gqp h HIS 87 Cb 0.24 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.71 3gqp h HIS 87 CO -0.17 0.03 -0.97 0.00 0.86 0.00 0.00 177.93 177.68 3gqp n ALA 88 N -2.11 0.83 0.11 2.45 0.00 -0.64 -1.35 120.51 119.80 3gqp n ALA 88 Ca 0.02 -0.77 -0.23 0.00 0.00 0.00 0.00 53.44 52.46 3gqp n ALA 88 Cb 0.44 0.03 -0.14 0.00 0.00 0.00 0.00 19.45 19.77 3gqp n ALA 88 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.50 179.38 3gqp h TYR 89 N -1.00 0.98 0.10 0.00 0.05 -0.35 -3.12 116.97 113.63 3gqp h TYR 89 Ca -0.02 -0.65 -0.35 0.00 0.05 0.00 0.00 58.73 57.76 3gqp h TYR 89 Cb 0.95 -0.06 -0.02 0.00 1.01 0.00 0.00 36.73 38.60 3gqp h TYR 89 CO -0.39 1.50 -1.93 1.17 -1.05 0.00 0.00 178.16 177.46 3gqp n LYS 90 N -3.80 0.73 -0.06 4.88 4.81 -1.07 -4.66 118.16 118.99 3gqp n LYS 90 Ca -0.15 0.30 -0.05 0.00 -0.87 0.00 0.00 58.31 57.54 3gqp n LYS 90 Cb 1.01 -1.70 -0.10 0.00 0.02 0.00 0.00 35.03 34.26 3gqp n LYS 90 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3gqp n LEU 91 N -3.61 0.00 -3.47 3.14 4.77 0.73 -5.03 117.00 113.52 3gqp n LEU 91 Ca -0.33 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.31 3gqp n LEU 91 Cb 0.99 0.29 0.03 0.00 -2.33 0.00 0.00 43.42 42.41 3gqp n LEU 91 CO 0.39 0.29 -0.23 -1.14 -1.33 0.00 0.00 177.39 175.37 3gqp n ARG 92 N -2.44 -1.93 -3.44 3.23 3.00 -0.66 -4.96 116.66 109.47 3gqp n ARG 92 Ca -0.19 1.43 -0.39 0.00 -0.00 0.00 0.00 57.85 58.69 3gqp n ARG 92 Cb 0.87 -2.50 -0.09 0.00 0.00 0.00 0.00 32.46 30.75 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 -1.78 5.21 0.20 5.15 1.01 -0.46 -5.02 120.40 124.72 3gqp s VAL 93 Ca 0.32 0.49 -0.32 0.00 0.00 0.00 0.00 61.98 62.47 3gqp s VAL 93 Cb -0.04 -3.66 -0.13 0.00 0.00 0.00 0.00 36.38 32.55 3gqp s VAL 93 CO 0.87 0.19 1.59 -0.67 0.00 0.00 0.00 175.10 177.07 3gqp n ASP 94 N 5.19 3.35 -0.38 3.32 -0.08 -1.26 -4.89 116.55 121.80 3gqp n ASP 94 Ca -0.10 1.10 0.32 0.00 -1.51 0.00 0.00 54.79 54.60 3gqp n ASP 94 Cb 0.51 -1.48 0.59 0.00 2.34 0.00 0.00 41.12 43.07 3gqp n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 3gqp h PRO 95 N 5.69 0.12 -0.57 -0.67 0.11 -1.97 -2.02 132.00 132.70 3gqp h PRO 95 Ca -0.45 -0.01 0.09 0.00 0.11 0.00 0.00 66.00 65.75 3gqp h PRO 95 Cb 1.24 -0.03 -0.03 0.00 0.11 0.00 0.00 31.00 32.29 3gqp h PRO 95 CO 0.87 0.08 0.38 -0.39 -0.21 0.00 0.00 178.00 178.73 3gqp h VAL 96 N 0.13 0.91 -0.02 3.15 -1.51 -2.02 -2.40 116.25 114.48 3gqp h VAL 96 Ca 0.80 -0.13 -0.11 0.00 -1.23 0.00 0.00 66.70 66.03 3gqp h VAL 96 Cb 2.23 0.48 -0.01 0.00 -2.13 0.00 0.00 31.29 31.86 3gqp h VAL 96 CO -0.57 0.07 -0.50 0.78 -1.23 0.00 0.00 177.57 176.13 3gqp h ASN 97 N 0.39 0.06 -0.00 4.19 2.35 -1.73 -1.68 115.58 119.16 3gqp h ASN 97 Ca 0.26 -0.03 -0.03 0.00 -0.55 0.00 0.00 56.30 55.95 3gqp h ASN 97 Cb 0.51 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.85 3gqp h ASN 97 CO -0.07 0.55 -0.07 -0.26 -1.65 0.00 0.00 177.43 175.93 3gqp h PHE 98 N 0.04 0.19 -0.18 1.19 0.04 -1.56 -2.72 116.94 113.94 3gqp h PHE 98 Ca -0.00 -0.01 -0.16 0.00 2.80 0.00 0.00 57.97 60.60 3gqp h PHE 98 Cb 0.90 -0.06 -0.01 0.00 2.20 0.00 0.00 35.95 38.98 3gqp h PHE 98 CO 0.00 0.26 -0.54 0.87 -0.60 0.00 0.00 178.31 178.30 3gqp h LYS 99 N 0.18 0.54 -0.42 1.51 1.57 -1.36 -1.29 116.57 117.30 3gqp h LYS 99 Ca 0.04 -0.34 -0.13 0.00 -1.87 0.00 0.00 60.65 58.36 3gqp h LYS 99 Cb 0.25 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.58 3gqp h LYS 99 CO 0.01 0.94 -0.24 0.74 -0.57 0.00 0.00 179.45 180.33 3gqp h PHE 100 N 0.42 1.00 0.09 -1.35 0.04 -1.30 -2.10 116.94 113.73 3gqp h PHE 100 Ca 0.01 -0.24 -0.00 0.00 2.80 0.00 0.00 57.97 60.53 3gqp h PHE 100 Cb 1.08 -0.23 0.00 0.00 2.20 0.00 0.00 35.95 39.00 3gqp h PHE 100 CO 0.04 1.02 -0.04 1.25 -0.60 0.00 0.00 178.31 179.98 3gqp h LEU 101 N 0.75 -0.10 -0.71 1.54 5.85 -1.45 -2.70 115.31 118.49 3gqp h LEU 101 Ca 0.10 -0.43 0.16 0.00 0.84 0.00 0.00 57.88 58.54 3gqp h LEU 101 Cb 0.79 0.03 -0.11 0.00 0.37 0.00 0.00 40.66 41.73 3gqp h LEU 101 CO 0.07 0.41 0.09 0.28 -0.34 0.00 0.00 178.44 178.94 3gqp h SER 102 N -0.65 -0.15 -0.71 1.25 0.02 -1.29 0.27 113.55 112.30 3gqp h SER 102 Ca -0.01 0.16 -0.01 0.00 -0.84 0.00 0.00 61.79 61.09 3gqp h SER 102 Cb 0.52 0.25 -0.03 0.00 0.14 0.00 0.00 62.40 63.28 3gqp h SER 102 CO 0.02 -0.09 0.39 -0.74 -1.14 0.00 0.00 176.83 175.27 3gqp h HIS 103 N 0.19 0.96 0.00 3.45 -0.00 -1.44 -2.32 115.15 115.99 3gqp h HIS 103 Ca 0.39 -0.02 -0.04 0.00 -0.00 0.00 0.00 60.37 60.70 3gqp h HIS 103 Cb 0.67 -0.31 -0.01 0.00 -0.00 0.00 0.00 27.41 27.77 3gqp h HIS 103 CO -0.33 0.68 -0.18 0.00 -0.00 0.00 0.00 177.93 178.10 3gqp h LEU 105 N 0.00 0.81 -0.26 0.00 3.38 -0.25 -0.13 115.31 118.87 3gqp h LEU 105 Ca -0.00 -0.35 -0.03 0.00 0.09 0.00 0.00 57.88 57.59 3gqp h LEU 105 Cb 0.74 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 3gqp h LEU 105 CO 0.02 0.97 0.04 -0.07 0.09 0.00 0.00 178.44 179.50 3gqp h LEU 106 N 0.64 0.41 -0.42 1.67 3.38 -1.08 -1.03 115.31 118.87 3gqp h LEU 106 Ca 0.11 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 57.84 3gqp h LEU 106 Cb 0.60 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 3gqp h LEU 106 CO 0.04 0.56 0.27 0.58 0.09 0.00 0.00 178.44 179.98 3gqp h VAL 107 N 0.24 1.08 -0.17 1.22 2.07 -1.22 0.18 116.25 119.65 3gqp h VAL 107 Ca 0.08 -0.18 0.03 0.00 0.82 0.00 0.00 66.70 67.44 3gqp h VAL 107 Cb 0.33 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 3gqp h VAL 107 CO 0.00 0.10 -0.02 0.74 0.02 0.00 0.00 177.57 178.42 3gqp h THR 108 N 0.54 0.86 -0.26 2.57 2.02 -0.96 -0.26 112.91 117.42 3gqp h THR 108 Ca 0.16 -0.01 0.03 0.00 0.77 0.00 0.00 66.41 67.37 3gqp h THR 108 Cb -0.03 0.83 -0.03 0.00 -1.74 0.00 0.00 68.15 67.18 3gqp h THR 108 CO -0.06 0.01 0.05 -0.07 0.37 0.00 0.00 175.52 175.82 3gqp h LEU 109 N 0.03 0.02 -0.94 2.58 3.38 -0.61 -1.55 115.31 118.22 3gqp h LEU 109 Ca 0.08 0.04 0.06 0.00 0.09 0.00 0.00 57.88 58.15 3gqp h LEU 109 Cb 0.11 0.05 -0.06 0.00 0.09 0.00 0.00 40.66 40.84 3gqp h LEU 109 CO -0.15 0.04 0.60 0.00 0.09 0.00 0.00 178.44 179.02 3gqp h ALA 110 N 1.19 1.29 -0.89 1.53 0.00 -0.54 0.09 119.26 121.92 3gqp h ALA 110 Ca 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3gqp h ALA 110 Cb 0.12 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 3gqp h ALA 110 CO -0.15 0.38 0.52 0.00 0.00 0.00 0.00 179.25 179.99 3gqp n HIS 112 N -4.37 0.93 -3.31 0.00 -0.00 -0.62 -4.71 115.22 103.14 3gqp n HIS 112 Ca 0.10 0.27 -0.26 0.00 -0.00 0.00 0.00 57.72 57.83 3gqp n HIS 112 Cb 0.08 -1.15 -0.08 0.00 -0.00 0.00 0.00 29.99 28.84 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 -3.20 1.59 -0.31 4.41 -0.00 -0.02 -4.95 115.22 112.75 3gqp n HIS 113 Ca -0.26 -3.85 -0.05 0.00 -0.00 0.00 0.00 57.72 53.56 3gqp n HIS 113 Cb 1.06 -0.44 0.07 0.00 -0.00 0.00 0.00 29.99 30.68 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 4.12 1.17 -0.16 -0.41 0.13 -1.79 -0.88 132.00 134.17 3gqp h PRO 114 Ca 0.14 -0.15 -0.04 0.00 -0.87 0.00 0.00 66.00 65.08 3gqp h PRO 114 Cb 0.77 -0.22 -0.01 0.00 0.13 0.00 0.00 31.00 31.67 3gqp h PRO 114 CO 0.64 0.88 -0.08 0.00 -0.23 0.00 0.00 178.00 179.21 3gqp h ALA 115 N 1.23 1.57 0.09 -0.56 0.00 -1.93 -2.99 119.26 116.67 3gqp h ALA 115 Ca 0.29 -0.17 -0.28 0.00 0.00 0.00 0.00 54.91 54.75 3gqp h ALA 115 Cb 0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3gqp h ALA 115 CO -0.04 0.31 -1.40 0.93 0.00 0.00 0.00 179.25 179.05 3gqp h GLU 116 N 0.24 0.19 -3.65 0.00 4.39 -1.85 -3.40 114.58 110.50 3gqp h GLU 116 Ca 0.05 -0.32 -0.44 0.00 0.34 0.00 0.00 59.36 58.99 3gqp h GLU 116 Cb 0.30 0.12 0.02 0.00 -0.10 0.00 0.00 28.75 29.09 3gqp h GLU 116 CO 0.01 1.06 2.58 0.34 -1.16 0.00 0.00 179.01 181.84 3gqp n PHE 117 N -3.41 1.51 -1.76 4.33 7.35 -0.38 -4.74 117.46 120.36 3gqp n PHE 117 Ca -0.12 -1.96 -0.30 0.00 -0.76 0.00 0.00 57.45 54.30 3gqp n PHE 117 Cb 1.02 -1.70 0.06 0.00 0.35 0.00 0.00 39.48 39.21 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 3.70 3.50 0.31 -2.13 -4.23 -1.26 -4.78 115.64 110.75 3gqp s THR 118 Ca 0.43 0.49 0.06 0.00 -1.18 0.00 0.00 61.69 61.49 3gqp s THR 118 Cb 0.11 -3.38 0.30 0.00 1.34 0.00 0.00 72.50 70.87 3gqp s THR 118 CO -0.01 -0.63 1.79 -0.65 -0.54 0.00 0.00 174.62 174.58 3gqp h PRO 119 N -0.77 0.77 -0.17 3.99 0.11 -1.99 0.34 132.00 134.29 3gqp h PRO 119 Ca -0.45 -0.05 -0.21 0.00 0.11 0.00 0.00 66.00 65.40 3gqp h PRO 119 Cb 1.25 -0.17 0.01 0.00 0.11 0.00 0.00 31.00 32.19 3gqp h PRO 119 CO 0.62 0.51 -0.73 0.00 -0.21 0.00 0.00 178.00 178.19 3gqp h ALA 120 N 1.62 0.39 -0.26 -0.75 0.00 -1.96 -2.01 119.26 116.30 3gqp h ALA 120 Ca 0.56 -0.58 -0.18 0.00 0.00 0.00 0.00 54.91 54.70 3gqp h ALA 120 Cb 0.84 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.59 3gqp h ALA 120 CO -0.34 0.70 -0.55 0.28 0.00 0.00 0.00 179.25 179.33 3gqp h VAL 121 N 0.52 1.28 -0.84 0.00 2.07 -1.79 0.17 116.25 117.66 3gqp h VAL 121 Ca -0.04 -1.74 0.14 0.00 0.82 0.00 0.00 66.70 65.88 3gqp h VAL 121 Cb 1.34 1.70 -0.09 0.00 -1.52 0.00 0.00 31.29 32.72 3gqp h VAL 121 CO 0.15 0.56 0.43 -0.74 0.02 0.00 0.00 177.57 177.99 3gqp h HIS 122 N 0.60 0.76 -0.08 1.57 6.17 -0.30 0.16 115.15 124.04 3gqp h HIS 122 Ca 0.00 0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.09 3gqp h HIS 122 Cb 1.17 -0.21 -0.00 0.00 2.52 0.00 0.00 27.41 30.88 3gqp h HIS 122 CO 0.08 0.19 -0.05 0.00 0.71 0.00 0.00 177.93 178.85 3gqp h ALA 123 N 1.55 0.11 -0.58 5.26 0.00 -1.03 -1.91 119.26 122.66 3gqp h ALA 123 Ca 0.46 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 55.13 3gqp h ALA 123 Cb 0.64 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3gqp h ALA 123 CO -0.36 -0.12 0.36 0.77 0.00 0.00 0.00 179.25 179.91 3gqp h SER 124 N -0.23 0.60 -0.59 0.00 0.02 -0.21 -1.71 113.55 111.44 3gqp h SER 124 Ca 0.02 -0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.89 3gqp h SER 124 Cb 0.52 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.90 3gqp h SER 124 CO 0.01 0.43 0.08 -0.07 -1.14 0.00 0.00 176.83 176.14 3gqp h LEU 125 N 0.72 0.95 -0.57 5.07 3.38 -0.73 -1.38 115.31 122.76 3gqp h LEU 125 Ca 0.23 -0.27 0.04 0.00 0.09 0.00 0.00 57.88 57.97 3gqp h LEU 125 Cb -0.02 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.44 3gqp h LEU 125 CO -0.08 0.98 0.32 -0.78 0.09 0.00 0.00 178.44 178.97 3gqp h ASP 126 N 0.88 0.50 -0.21 -0.43 1.82 -1.18 -0.68 116.42 117.11 3gqp h ASP 126 Ca 0.18 0.02 0.01 0.00 -0.39 0.00 0.00 57.03 56.84 3gqp h ASP 126 Cb 0.45 -0.08 -0.01 0.00 0.68 0.00 0.00 39.33 40.36 3gqp h ASP 126 CO 0.01 0.34 0.13 0.11 -1.61 0.00 0.00 179.24 178.22 3gqp h LYS 127 N 0.62 0.25 0.43 0.28 1.57 -0.93 -2.26 116.57 116.54 3gqp h LYS 127 Ca 0.24 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.99 3gqp h LYS 127 Cb 0.09 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 3gqp h LYS 127 CO -0.14 0.17 -0.27 0.35 -0.57 0.00 0.00 179.45 178.99 3gqp h PHE 128 N 0.26 -0.72 -0.61 -1.35 3.57 -1.01 0.32 116.94 117.40 3gqp h PHE 128 Ca 0.08 -0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.69 3gqp h PHE 128 Cb -0.01 0.26 -0.04 0.00 2.79 0.00 0.00 35.95 38.96 3gqp h PHE 128 CO -0.08 -0.42 0.41 0.74 -2.23 0.00 0.00 178.31 176.74 3gqp h PHE 129 N -0.67 0.39 0.16 0.41 0.04 -1.13 0.36 116.94 116.50 3gqp h PHE 129 Ca -0.05 0.01 -0.31 0.00 2.80 0.00 0.00 57.97 60.43 3gqp h PHE 129 Cb 0.56 -0.13 0.01 0.00 2.20 0.00 0.00 35.95 38.59 3gqp h PHE 129 CO -0.10 0.18 -1.46 1.03 -0.60 0.00 0.00 178.31 177.36 3gqp h SER 130 N 0.36 0.53 -0.55 2.17 0.87 -1.15 -0.37 113.55 115.41 3gqp h SER 130 Ca 0.29 -0.64 0.10 0.00 -1.23 0.00 0.00 61.79 60.31 3gqp h SER 130 Cb 0.65 -0.17 -0.08 0.00 -0.44 0.00 0.00 62.40 62.35 3gqp h SER 130 CO -0.08 1.52 0.09 0.00 -0.53 0.00 0.00 176.83 177.83 3gqp h ALA 131 N 0.40 0.62 -0.40 6.23 0.00 0.43 -0.71 119.26 125.83 3gqp h ALA 131 Ca -0.22 0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 3gqp h ALA 131 Cb 2.05 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 20.01 3gqp h ALA 131 CO 0.20 -0.33 0.10 0.28 0.00 0.00 0.00 179.25 179.51 3gqp h VAL 132 N 0.21 1.23 -0.53 0.00 2.07 -0.91 -2.62 116.25 115.70 3gqp h VAL 132 Ca 0.29 -0.77 0.06 0.00 0.82 0.00 0.00 66.70 67.09 3gqp h VAL 132 Cb 0.42 0.96 -0.05 0.00 -1.52 0.00 0.00 31.29 31.10 3gqp h VAL 132 CO -0.39 0.27 0.25 0.28 0.02 0.00 0.00 177.57 178.00 3gqp h SER 133 N 0.51 0.34 -0.69 0.57 0.02 -0.81 -1.47 113.55 112.02 3gqp h SER 133 Ca 0.13 0.04 -0.02 0.00 -0.84 0.00 0.00 61.79 61.10 3gqp h SER 133 Cb 0.30 -0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.79 3gqp h SER 133 CO 0.00 0.23 0.35 0.71 -1.14 0.00 0.00 176.83 176.98 3gqp h THR 134 N 0.48 1.22 0.38 -2.27 1.35 -1.04 -1.32 112.91 111.72 3gqp h THR 134 Ca 0.24 -0.60 -0.02 0.00 -0.55 0.00 0.00 66.41 65.49 3gqp h THR 134 Cb 0.19 0.36 0.00 0.00 -1.73 0.00 0.00 68.15 66.97 3gqp h THR 134 CO -0.19 0.25 -0.18 0.58 -0.25 0.00 0.00 175.52 175.73 3gqp h VAL 135 N 0.95 0.63 -0.11 6.82 2.07 -1.29 -0.54 116.25 124.78 3gqp h VAL 135 Ca 0.24 -0.23 0.03 0.00 0.82 0.00 0.00 66.70 67.56 3gqp h VAL 135 Cb 0.09 0.75 -0.00 0.00 -1.52 0.00 0.00 31.29 30.60 3gqp h VAL 135 CO -0.03 0.05 0.12 -0.07 0.02 0.00 0.00 177.57 177.66 3gqp h LEU 136 N -0.64 0.00 -0.01 2.57 3.38 -0.98 -0.94 115.31 118.69 3gqp h LEU 136 Ca -0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.92 3gqp h LEU 136 Cb 0.47 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.22 3gqp h LEU 136 CO 0.09 0.00 -0.93 0.35 0.09 0.00 0.00 178.44 178.03 3gqp n THR 137 N -3.83 0.00 -0.08 0.22 -2.24 -0.52 -4.36 114.28 103.46 3gqp n THR 137 Ca -0.00 -0.00 0.19 0.00 -2.27 0.00 0.00 64.05 61.96 3gqp n THR 137 Cb 0.23 0.91 0.62 0.00 -2.10 0.00 0.00 70.33 69.99 3gqp n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3gqp h SER 138 N 0.04 0.16 -0.81 3.42 4.64 0.37 0.99 113.55 122.35 3gqp h SER 138 Ca 0.00 0.01 -0.38 0.00 -0.47 0.00 0.00 61.79 60.95 3gqp h SER 138 Cb 0.50 -0.02 -0.23 0.00 -0.31 0.00 0.00 62.40 62.34 3gqp h SER 138 CO 0.00 0.08 0.48 0.29 -0.87 0.00 0.00 176.83 176.81 3gqp n LYS 139 N -4.41 2.47 -0.47 4.77 5.02 -1.26 -4.65 118.16 119.63 3gqp n LYS 139 Ca 0.12 -2.64 0.41 0.00 -2.02 0.00 0.00 58.31 54.18 3gqp n LYS 139 Cb 0.60 -2.05 0.62 0.00 -0.02 0.00 0.00 35.03 34.19 3gqp n LYS 139 CO 0.00 0.00 0.00 2.48 -0.52 0.00 0.00 177.40 179.36 3gqp n TYR 140 N -0.70 0.00 -1.94 2.13 4.11 0.34 -4.64 117.16 116.46 3gqp n TYR 140 Ca 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 58.38 3gqp n TYR 140 Cb 1.46 -0.38 0.00 0.00 -0.00 0.00 0.00 39.34 40.42 3gqp n TYR 140 CO 0.00 0.00 0.00 -2.13 -0.00 0.00 0.00 176.86 174.73