#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rqa n HIS 2 N 0.00 0.84 -3.65 2.03 -0.00 -1.26 -4.92 115.22 108.27 1rqa n HIS 2 Ca 0.00 -1.92 -0.37 0.00 -0.00 0.00 0.00 57.72 55.44 1rqa n HIS 2 Cb 0.00 -1.79 -0.07 0.00 -0.00 0.00 0.00 29.99 28.13 1rqa n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1rqa s LEU 3 N 0.06 4.33 0.46 0.27 1.43 -1.26 -5.09 118.68 118.88 1rqa s LEU 3 Ca 0.61 0.57 -0.11 0.00 -1.03 0.00 0.00 54.13 54.16 1rqa s LEU 3 Cb 0.24 -2.30 -0.06 0.00 0.03 0.00 0.00 46.19 44.09 1rqa s LEU 3 CO -0.02 0.24 0.84 -0.89 0.23 0.00 0.00 176.35 176.75 1rqa s THR 4 N -0.30 4.74 0.19 5.49 2.01 -1.26 -4.88 115.64 121.63 1rqa s THR 4 Ca 0.17 0.72 -0.11 0.00 0.31 0.00 0.00 61.69 62.77 1rqa s THR 4 Cb -0.13 -3.76 0.11 0.00 0.01 0.00 0.00 72.50 68.73 1rqa s THR 4 CO 0.05 -0.65 1.75 -0.65 -0.69 0.00 0.00 174.62 174.44 1rqa h PRO 5 N 0.93 0.40 -0.52 4.92 0.11 -1.99 0.11 132.00 135.95 1rqa h PRO 5 Ca -0.47 -0.02 0.07 0.00 0.11 0.00 0.00 66.00 65.69 1rqa h PRO 5 Cb 1.19 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.18 1rqa h PRO 5 CO 0.63 0.26 0.35 0.93 -0.21 0.00 0.00 178.00 179.96 1rqa h GLU 6 N 0.41 0.39 0.13 1.05 4.39 -1.99 -2.67 114.58 116.29 1rqa h GLU 6 Ca 0.26 -0.02 -0.26 0.00 0.34 0.00 0.00 59.36 59.68 1rqa h GLU 6 Cb 0.28 -0.09 0.03 0.00 -0.10 0.00 0.00 28.75 28.87 1rqa h GLU 6 CO -0.25 0.26 -1.11 0.93 -1.16 0.00 0.00 179.01 177.67 1rqa h GLU 7 N 0.40 0.52 -0.59 2.33 5.08 -1.25 -1.53 114.58 119.54 1rqa h GLU 7 Ca 0.23 -0.74 0.10 0.00 -1.00 0.00 0.00 59.36 57.95 1rqa h GLU 7 Cb 0.40 0.25 -0.04 0.00 0.50 0.00 0.00 28.75 29.87 1rqa h GLU 7 CO -0.06 1.33 0.40 0.87 -1.00 0.00 0.00 179.01 180.55 1rqa h LYS 8 N 0.08 0.37 0.00 2.33 1.57 -0.75 0.10 116.57 120.28 1rqa h LYS 8 Ca -0.18 -0.02 -0.15 0.00 -1.87 0.00 0.00 60.65 58.43 1rqa h LYS 8 Cb 1.83 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 34.02 1rqa h LYS 8 CO 0.21 0.25 -1.50 -1.13 -0.57 0.00 0.00 179.45 176.71 1rqa n SER 9 N -4.47 0.72 -0.04 0.86 3.41 -1.03 -1.88 113.62 111.20 1rqa n SER 9 Ca 0.10 0.31 -0.10 0.00 -0.26 0.00 0.00 58.87 58.91 1rqa n SER 9 Cb 0.38 0.41 -0.04 0.00 -0.26 0.00 0.00 64.21 64.70 1rqa n SER 9 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rqa h ALA 10 N 1.50 0.22 0.23 7.33 0.00 -0.04 -1.71 119.26 126.78 1rqa h ALA 10 Ca -0.16 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1rqa h ALA 10 Cb 1.53 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1rqa h ALA 10 CO 0.04 -0.27 -0.11 0.28 0.00 0.00 0.00 179.25 179.18 1rqa h VAL 11 N 0.20 0.84 -0.17 0.00 2.07 -0.90 -3.06 116.25 115.23 1rqa h VAL 11 Ca 0.06 -0.44 0.05 0.00 0.82 0.00 0.00 66.70 67.18 1rqa h VAL 11 Cb 0.02 1.10 -0.05 0.00 -1.52 0.00 0.00 31.29 30.84 1rqa h VAL 11 CO -0.01 0.10 -0.15 0.74 0.02 0.00 0.00 177.57 178.27 1rqa h THR 12 N -0.53 0.59 -0.74 2.57 2.02 -1.40 -0.43 112.91 114.99 1rqa h THR 12 Ca -0.03 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.20 1rqa h THR 12 Cb 0.40 0.59 -0.05 0.00 -1.74 0.00 0.00 68.15 67.35 1rqa h THR 12 CO 0.05 0.00 0.44 0.00 0.37 0.00 0.00 175.52 176.39 1rqa h ALA 13 N 0.94 1.00 -0.55 6.16 0.00 -1.39 -1.90 119.26 123.51 1rqa h ALA 13 Ca 0.11 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 1rqa h ALA 13 Cb 0.32 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1rqa h ALA 13 CO -0.27 0.17 -0.11 1.25 0.00 0.00 0.00 179.25 180.30 1rqa h LEU 14 N 0.83 1.05 -1.04 0.00 5.85 -1.35 -3.18 115.31 117.47 1rqa h LEU 14 Ca 0.32 -0.35 -0.05 0.00 0.84 0.00 0.00 57.88 58.65 1rqa h LEU 14 Cb 0.13 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.85 1rqa h LEU 14 CO -0.16 1.15 0.17 -0.25 -0.34 0.00 0.00 178.44 179.01 1rqa h TRP 15 N 0.93 0.88 -0.00 1.25 2.91 -0.32 -1.32 115.95 120.27 1rqa h TRP 15 Ca 0.14 -0.07 0.00 0.00 1.13 0.00 0.00 58.89 60.09 1rqa h TRP 15 Cb 0.68 -0.26 -0.00 0.00 -0.51 0.00 0.00 29.16 29.07 1rqa h TRP 15 CO 0.05 0.72 0.07 0.78 -1.03 0.00 0.00 178.44 179.03 1rqa h GLY 16 N 0.98 0.00 -1.71 2.65 0.00 -1.39 -0.92 103.07 102.68 1rqa h GLY 16 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.52 1rqa h GLY 16 CO -0.01 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.81 1rqa n LYS 17 N -3.06 2.22 -2.65 4.80 5.02 -0.50 -4.94 118.16 119.05 1rqa n LYS 17 Ca -0.03 -1.80 -0.42 0.00 -2.02 0.00 0.00 58.31 54.04 1rqa n LYS 17 Cb 0.14 -1.47 -0.03 0.00 -0.02 0.00 0.00 35.03 33.65 1rqa n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1rqa s VAL 18 N -1.78 4.69 -0.63 -0.18 1.01 -0.35 -4.99 120.40 118.17 1rqa s VAL 18 Ca 0.34 1.94 -0.27 0.00 0.00 0.00 0.00 61.98 63.99 1rqa s VAL 18 Cb 0.21 -4.24 0.04 0.00 0.00 0.00 0.00 36.38 32.38 1rqa s VAL 18 CO 0.30 0.16 1.15 0.21 0.00 0.00 0.00 175.10 176.92 1rqa s ASN 19 N 0.99 6.32 0.31 3.32 3.84 -1.26 -4.92 114.94 123.53 1rqa s ASN 19 Ca 0.53 -0.24 0.01 0.00 0.21 0.00 0.00 52.86 53.38 1rqa s ASN 19 Cb -0.23 -2.52 0.50 0.00 -0.55 0.00 0.00 41.25 38.45 1rqa s ASN 19 CO 0.28 -1.53 1.85 0.58 -2.79 0.00 0.00 177.10 175.49 1rqa h VAL 20 N 6.08 1.21 -0.29 -5.21 2.07 -1.96 -0.69 116.25 117.46 1rqa h VAL 20 Ca -0.26 -0.80 -0.11 0.00 0.82 0.00 0.00 66.70 66.34 1rqa h VAL 20 Cb 1.06 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 1rqa h VAL 20 CO 1.19 0.29 -0.27 0.44 0.02 0.00 0.00 177.57 179.24 1rqa h ASP 21 N 0.65 0.60 0.08 0.57 5.19 -1.96 -1.94 116.42 119.61 1rqa h ASP 21 Ca 0.14 -0.22 -0.10 0.00 -0.62 0.00 0.00 57.03 56.23 1rqa h ASP 21 Cb 0.32 -0.16 0.01 0.00 0.18 0.00 0.00 39.33 39.67 1rqa h ASP 21 CO 0.01 0.84 -0.47 -0.33 -3.12 0.00 0.00 179.24 176.17 1rqa h GLU 22 N 0.51 0.16 -0.39 3.56 5.08 -1.85 -3.25 114.58 118.39 1rqa h GLU 22 Ca 0.07 -0.27 -0.14 0.00 -1.00 0.00 0.00 59.36 58.01 1rqa h GLU 22 Cb 0.73 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.07 1rqa h GLU 22 CO 0.06 1.13 -0.31 0.28 -1.00 0.00 0.00 179.01 179.17 1rqa h VAL 23 N -0.66 1.27 -0.17 3.13 2.07 -1.20 -1.91 116.25 118.79 1rqa h VAL 23 Ca -0.08 -1.47 -0.00 0.00 0.82 0.00 0.00 66.70 65.96 1rqa h VAL 23 Cb 1.35 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 32.41 1rqa h VAL 23 CO 0.08 0.49 0.10 1.23 0.02 0.00 0.00 177.57 179.49 1rqa h GLY 24 N 0.88 0.24 1.60 2.17 0.00 -1.50 -0.20 103.07 106.27 1rqa h GLY 24 Ca 0.08 -0.10 -0.14 0.00 0.00 0.00 0.00 47.33 47.17 1rqa h GLY 24 CO 0.08 0.10 -0.50 -1.33 0.00 0.00 0.00 176.54 174.88 1rqa h GLY 25 N 0.20 0.46 1.03 4.60 0.00 -1.58 -2.19 103.07 105.59 1rqa h GLY 25 Ca 0.06 -0.51 -0.10 0.00 0.00 0.00 0.00 47.33 46.78 1rqa h GLY 25 CO -0.01 0.46 -0.09 -2.09 0.00 0.00 0.00 176.54 174.80 1rqa h GLU 26 N 0.34 0.89 -0.04 4.80 4.81 -1.19 0.20 114.58 124.39 1rqa h GLU 26 Ca 0.01 -0.33 -0.01 0.00 -0.13 0.00 0.00 59.36 58.90 1rqa h GLU 26 Cb 1.00 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 30.32 1rqa h GLU 26 CO 0.09 0.98 -0.02 0.00 -0.73 0.00 0.00 179.01 179.32 1rqa h ALA 27 N 0.89 0.06 -0.44 2.92 0.00 -0.92 -0.69 119.26 121.07 1rqa h ALA 27 Ca 0.12 -0.23 -0.13 0.00 0.00 0.00 0.00 54.91 54.67 1rqa h ALA 27 Cb 0.64 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1rqa h ALA 27 CO 0.04 -0.20 -0.23 1.25 0.00 0.00 0.00 179.25 180.11 1rqa h LEU 28 N -0.31 0.93 0.27 0.00 5.85 -1.45 -1.69 115.31 118.92 1rqa h LEU 28 Ca 0.01 -0.35 -0.00 0.00 0.84 0.00 0.00 57.88 58.37 1rqa h LEU 28 Cb 0.47 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 1rqa h LEU 28 CO 0.01 1.12 -0.21 1.23 -0.34 0.00 0.00 178.44 180.25 1rqa h GLY 29 N 0.91 -0.50 2.00 3.75 0.00 -0.92 -2.37 103.07 105.93 1rqa h GLY 29 Ca 0.10 0.24 -0.00 0.00 0.00 0.00 0.00 47.33 47.67 1rqa h GLY 29 CO 0.07 -0.21 -0.01 3.21 0.00 0.00 0.00 176.54 179.60 1rqa h ARG 30 N -0.49 0.00 0.25 4.80 3.08 -1.05 -0.97 114.38 119.99 1rqa h ARG 30 Ca -0.02 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1rqa h ARG 30 Cb 0.43 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.49 1rqa h ARG 30 CO -0.01 0.01 -0.12 1.25 -1.07 0.00 0.00 179.97 180.03 1rqa h LEU 31 N 0.00 -0.29 -1.54 3.04 5.85 -0.88 0.26 115.31 121.75 1rqa h LEU 31 Ca -0.00 -0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.63 1rqa h LEU 31 Cb 0.03 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 1rqa h LEU 31 CO 0.00 -0.13 -0.11 -0.07 -0.34 0.00 0.00 178.44 177.79 1rqa h LEU 32 N -0.43 0.15 0.21 2.25 3.38 -0.93 0.66 115.31 120.60 1rqa h LEU 32 Ca -0.03 -0.02 -0.33 0.00 0.09 0.00 0.00 57.88 57.58 1rqa h LEU 32 Cb 0.32 -0.04 0.02 0.00 0.09 0.00 0.00 40.66 41.06 1rqa h LEU 32 CO 0.06 0.28 -1.55 0.58 0.09 0.00 0.00 178.44 177.90 1rqa h VAL 33 N 0.15 1.13 0.09 1.22 2.07 -0.94 -3.28 116.25 116.69 1rqa h VAL 33 Ca 0.03 -2.58 -0.26 0.00 0.82 0.00 0.00 66.70 64.71 1rqa h VAL 33 Cb 0.30 2.91 -0.01 0.00 -1.52 0.00 0.00 31.29 32.97 1rqa h VAL 33 CO 0.02 0.82 -1.22 0.58 0.02 0.00 0.00 177.57 177.78 1rqa h VAL 34 N 0.05 1.50 -2.62 2.57 2.07 -0.46 -3.38 116.25 115.99 1rqa h VAL 34 Ca -0.29 -3.13 -0.60 0.00 0.82 0.00 0.00 66.70 63.50 1rqa h VAL 34 Cb 2.07 2.89 -0.41 0.00 -1.52 0.00 0.00 31.29 34.31 1rqa h VAL 34 CO 0.21 0.90 -0.69 -1.22 0.02 0.00 0.00 177.57 176.79 1rqa n TYR 35 N -3.46 2.44 0.32 1.57 4.01 0.22 -4.95 117.16 117.30 1rqa n TYR 35 Ca -0.07 -4.05 0.21 0.00 -0.16 0.00 0.00 57.90 53.82 1rqa n TYR 35 Cb 1.00 -0.45 1.12 0.00 -0.31 0.00 0.00 39.34 40.70 1rqa n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1rqa h PRO 36 N 4.94 0.00 -0.96 -0.72 0.11 -1.75 -0.84 132.00 132.78 1rqa h PRO 36 Ca 0.17 0.00 0.21 0.00 0.11 0.00 0.00 66.00 66.50 1rqa h PRO 36 Cb 0.76 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 31.75 1rqa h PRO 36 CO 0.68 0.00 0.54 0.93 -0.21 0.00 0.00 178.00 179.94 1rqa h GLU 37 N 0.00 0.59 0.00 1.05 3.07 -1.92 -1.77 114.58 115.60 1rqa h GLU 37 Ca 0.00 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.82 1rqa h GLU 37 Cb 0.06 -0.13 0.00 0.00 -0.84 0.00 0.00 28.75 27.84 1rqa h GLU 37 CO 0.00 0.39 0.00 0.25 -1.40 0.00 0.00 179.01 178.25 1rqa n THR 38 N -4.88 0.99 0.32 1.13 -2.24 -0.32 -2.19 114.28 107.10 1rqa n THR 38 Ca 0.24 0.40 0.20 0.00 -2.27 0.00 0.00 64.05 62.61 1rqa n THR 38 Cb 0.63 -1.33 1.10 0.00 -2.10 0.00 0.00 70.33 68.63 1rqa n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1rqa h GLN 39 N 0.00 0.00 -0.50 -0.78 4.20 -1.52 -2.08 115.11 114.43 1rqa h GLN 39 Ca 0.00 0.00 0.14 0.00 0.06 0.00 0.00 58.65 58.85 1rqa h GLN 39 Cb 0.22 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.98 1rqa h GLN 39 CO 0.00 0.01 0.36 0.07 -0.67 0.00 0.00 178.83 178.59 1rqa h ARG 40 N 0.00 0.04 0.00 1.46 0.11 -1.63 -0.09 114.38 114.26 1rqa h ARG 40 Ca -0.00 -0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1rqa h ARG 40 Cb 0.05 -0.01 0.00 0.00 1.11 0.00 0.00 29.97 31.12 1rqa h ARG 40 CO 0.00 0.03 -0.37 1.19 0.10 0.00 0.00 179.97 180.91 1rqa n PHE 41 N -4.40 0.13 -1.31 4.08 3.72 -0.78 -4.10 117.46 114.80 1rqa n PHE 41 Ca 0.09 0.04 0.05 0.00 -0.05 0.00 0.00 57.45 57.58 1rqa n PHE 41 Cb 0.55 -0.41 0.20 0.00 -0.94 0.00 0.00 39.48 38.88 1rqa n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1rqa n PHE 42 N -1.63 0.43 0.29 1.38 3.72 -0.05 -4.70 117.46 116.89 1rqa n PHE 42 Ca 0.06 -1.27 0.14 0.00 -0.05 0.00 0.00 57.45 56.32 1rqa n PHE 42 Cb 0.36 -0.29 0.85 0.00 -0.94 0.00 0.00 39.48 39.46 1rqa n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1rqa h GLU 43 N 0.84 0.00 0.00 -1.08 5.08 -1.69 0.12 114.58 117.85 1rqa h GLU 43 Ca 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1rqa h GLU 43 Cb 1.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1rqa h GLU 43 CO 0.13 0.03 0.00 -1.13 -1.00 0.00 0.00 179.01 177.05 1rqa n SER 44 N -3.83 0.23 0.00 1.42 3.41 -1.26 -2.94 113.62 110.65 1rqa n SER 44 Ca -0.03 0.55 0.14 0.00 -0.26 0.00 0.00 58.87 59.27 1rqa n SER 44 Cb 0.12 -0.60 0.70 0.00 -0.26 0.00 0.00 64.21 64.18 1rqa n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1rqa n PHE 45 N -1.74 0.00 -1.23 7.33 3.01 0.41 -5.03 117.46 120.21 1rqa n PHE 45 Ca 0.04 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.50 1rqa n PHE 45 Cb 0.23 -0.28 0.00 0.00 -0.01 0.00 0.00 39.48 39.42 1rqa n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1rqa n GLY 46 N 1.09 0.17 3.60 1.37 0.00 -1.15 -4.83 105.19 105.43 1rqa n GLY 46 Ca 0.13 -1.55 -0.43 0.00 0.00 0.00 0.00 46.02 44.17 1rqa n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1rqa n ASP 47 N 0.59 3.34 -1.97 1.61 2.03 -1.26 -4.87 116.55 116.02 1rqa n ASP 47 Ca 0.00 0.31 -0.00 0.00 0.52 0.00 0.00 54.79 55.61 1rqa n ASP 47 Cb 0.00 -1.54 0.05 0.00 -0.72 0.00 0.00 41.12 38.91 1rqa n ASP 47 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1rqa n LEU 48 N 11.07 1.86 0.08 -2.67 4.77 -1.26 -4.32 117.00 126.53 1rqa n LEU 48 Ca 0.29 -2.92 -0.05 0.00 -0.03 0.00 0.00 56.01 53.30 1rqa n LEU 48 Cb 0.43 0.08 -0.05 0.00 -2.33 0.00 0.00 43.42 41.55 1rqa n LEU 48 CO 0.67 0.99 0.24 0.77 -1.33 0.00 0.00 177.39 178.73 1rqa h SER 49 N 1.75 0.00 -4.86 -1.43 4.64 -1.92 -3.45 113.55 108.27 1rqa h SER 49 Ca -0.10 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.03 1rqa h SER 49 Cb 1.51 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.46 1rqa h SER 49 CO 0.19 0.88 -0.69 0.42 -0.87 0.00 0.00 176.83 176.77 1rqa s THR 50 N -2.89 0.50 0.16 2.95 -4.23 -1.26 -5.04 115.64 105.83 1rqa s THR 50 Ca 0.01 -1.89 -0.28 0.00 -1.18 0.00 0.00 61.69 58.35 1rqa s THR 50 Cb 0.10 -1.65 -0.00 0.00 1.34 0.00 0.00 72.50 72.29 1rqa s THR 50 CO 0.80 -0.90 1.56 -0.65 -0.54 0.00 0.00 174.62 174.89 1rqa h PRO 51 N 3.02 -0.23 -0.62 3.99 0.11 -1.97 -0.40 132.00 135.90 1rqa h PRO 51 Ca -0.35 0.02 0.09 0.00 0.11 0.00 0.00 66.00 65.87 1rqa h PRO 51 Cb 1.16 0.05 -0.04 0.00 0.11 0.00 0.00 31.00 32.28 1rqa h PRO 51 CO 0.65 -0.15 0.41 -0.44 -0.21 0.00 0.00 178.00 178.26 1rqa h ASP 52 N -0.24 0.41 0.06 -2.05 3.32 -1.98 0.13 116.42 116.07 1rqa h ASP 52 Ca 0.16 0.01 -0.23 0.00 0.02 0.00 0.00 57.03 56.98 1rqa h ASP 52 Cb 0.56 -0.08 0.01 0.00 0.22 0.00 0.00 39.33 40.04 1rqa h ASP 52 CO -0.70 0.25 -0.89 0.00 -1.72 0.00 0.00 179.24 176.18 1rqa h ALA 53 N 1.69 0.31 -0.04 3.45 0.00 -1.59 -2.51 119.26 120.56 1rqa h ALA 53 Ca 0.28 -0.65 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 1rqa h ALA 53 Cb 0.51 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1rqa h ALA 53 CO -0.08 0.72 -0.03 0.28 0.00 0.00 0.00 179.25 180.15 1rqa h VAL 54 N 0.39 1.34 0.00 0.00 2.07 -0.08 -2.59 116.25 117.38 1rqa h VAL 54 Ca -0.08 -1.07 -0.07 0.00 0.82 0.00 0.00 66.70 66.30 1rqa h VAL 54 Cb 1.52 1.97 -0.01 0.00 -1.52 0.00 0.00 31.29 33.24 1rqa h VAL 54 CO 0.17 0.29 -0.36 0.24 0.02 0.00 0.00 177.57 177.93 1rqa h MET 55 N -0.31 0.00 -0.01 1.57 2.07 -0.86 -2.24 114.93 115.14 1rqa h MET 55 Ca 0.01 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.64 1rqa h MET 55 Cb 0.48 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.21 1rqa h MET 55 CO 0.01 0.36 -0.14 0.41 1.07 0.00 0.00 176.91 178.61 1rqa n GLY 56 N -0.37 -0.31 3.66 8.32 0.00 -0.95 -4.86 105.19 110.69 1rqa n GLY 56 Ca -0.02 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.15 1rqa n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1rqa s ASN 57 N -2.27 6.95 0.51 1.61 3.84 -0.85 -4.91 114.94 119.83 1rqa s ASN 57 Ca 0.30 1.74 0.25 0.00 0.21 0.00 0.00 52.86 55.36 1rqa s ASN 57 Cb 0.20 -2.54 1.40 0.00 -0.55 0.00 0.00 41.25 39.76 1rqa s ASN 57 CO 0.44 -0.74 2.08 1.55 -2.79 0.00 0.00 177.10 177.63 1rqa h PRO 58 N 8.13 0.00 0.11 0.43 0.13 -1.91 0.04 132.00 138.93 1rqa h PRO 58 Ca -0.28 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.58 1rqa h PRO 58 Cb 1.12 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.24 1rqa h PRO 58 CO 0.95 0.12 -1.23 0.87 -0.23 0.00 0.00 178.00 178.48 1rqa h LYS 59 N 0.00 0.23 0.30 0.86 1.57 -1.90 -1.92 116.57 115.72 1rqa h LYS 59 Ca -0.00 -0.39 -0.00 0.00 -1.87 0.00 0.00 60.65 58.38 1rqa h LYS 59 Cb 0.30 0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.74 1rqa h LYS 59 CO 0.02 1.18 -0.26 0.28 -0.57 0.00 0.00 179.45 180.10 1rqa h VAL 60 N 0.06 0.46 -0.83 0.50 2.07 -1.68 -0.54 116.25 116.29 1rqa h VAL 60 Ca -0.13 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.43 1rqa h VAL 60 Cb 1.95 0.46 -0.05 0.00 -1.52 0.00 0.00 31.29 32.12 1rqa h VAL 60 CO 0.19 0.00 0.53 0.11 0.02 0.00 0.00 177.57 178.42 1rqa h LYS 61 N -0.58 1.01 -0.18 1.57 1.57 -1.07 -1.07 116.57 117.83 1rqa h LYS 61 Ca -0.02 -0.06 -0.14 0.00 -1.87 0.00 0.00 60.65 58.56 1rqa h LYS 61 Cb 0.51 -0.23 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1rqa h LYS 61 CO -0.03 0.67 -0.50 0.00 -0.57 0.00 0.00 179.45 179.02 1rqa h ALA 62 N 1.34 0.81 -0.06 3.86 0.00 -1.18 -2.82 119.26 121.21 1rqa h ALA 62 Ca 0.33 -0.48 -0.19 0.00 0.00 0.00 0.00 54.91 54.56 1rqa h ALA 62 Cb 0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 1rqa h ALA 62 CO -0.11 0.67 -0.77 1.25 0.00 0.00 0.00 179.25 180.29 1rqa h HIS 63 N 0.38 0.56 -0.78 0.00 -0.00 -0.59 -2.78 115.15 111.94 1rqa h HIS 63 Ca 0.02 -0.26 0.07 0.00 -0.00 0.00 0.00 60.37 60.20 1rqa h HIS 63 Cb 1.01 -0.08 -0.06 0.00 -0.00 0.00 0.00 27.41 28.27 1rqa h HIS 63 CO 0.04 1.03 0.45 0.78 -0.00 0.00 0.00 177.93 180.23 1rqa h GLY 64 N 1.27 1.17 0.98 5.26 0.00 -1.11 -0.45 103.07 110.19 1rqa h GLY 64 Ca -0.04 -0.31 -0.01 0.00 0.00 0.00 0.00 47.33 46.97 1rqa h GLY 64 CO 0.13 0.18 0.26 1.70 0.00 0.00 0.00 176.54 178.81 1rqa h LYS 65 N 0.81 0.63 -0.72 4.80 3.64 -1.29 -0.94 116.57 123.50 1rqa h LYS 65 Ca 0.35 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.67 1rqa h LYS 65 Cb 0.24 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 31.90 1rqa h LYS 65 CO -0.20 0.49 0.46 -0.22 -2.27 0.00 0.00 179.45 177.70 1rqa h LYS 66 N 0.60 0.95 -0.57 1.90 3.64 -1.03 -1.47 116.57 120.58 1rqa h LYS 66 Ca 0.16 -0.07 0.02 0.00 -1.27 0.00 0.00 60.65 59.49 1rqa h LYS 66 Cb 0.03 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 31.61 1rqa h LYS 66 CO -0.03 0.65 0.36 0.28 -2.27 0.00 0.00 179.45 178.44 1rqa h VAL 67 N 0.97 1.09 -0.22 2.00 2.07 -0.62 -2.10 116.25 119.44 1rqa h VAL 67 Ca 0.26 -0.24 -0.06 0.00 0.82 0.00 0.00 66.70 67.47 1rqa h VAL 67 Cb -0.08 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 29.99 1rqa h VAL 67 CO -0.05 0.13 -0.14 -0.07 0.02 0.00 0.00 177.57 177.45 1rqa h LEU 68 N 0.71 0.36 -0.92 2.57 4.07 -0.76 -1.29 115.31 120.04 1rqa h LEU 68 Ca 0.22 -0.09 -0.06 0.00 0.08 0.00 0.00 57.88 58.04 1rqa h LEU 68 Cb -0.01 -0.10 -0.03 0.00 1.08 0.00 0.00 40.66 41.61 1rqa h LEU 68 CO -0.08 0.53 0.14 1.23 -1.08 0.00 0.00 178.44 179.18 1rqa h GLY 69 N 0.88 1.00 1.42 0.83 0.00 -0.71 0.96 103.07 107.46 1rqa h GLY 69 Ca 0.07 -0.60 -0.16 0.00 0.00 0.00 0.00 47.33 46.64 1rqa h GLY 69 CO 0.03 0.56 -0.54 0.00 0.00 0.00 0.00 176.54 176.58 1rqa h ALA 70 N 1.26 0.67 -0.81 3.60 0.00 -0.92 -2.29 119.26 120.76 1rqa h ALA 70 Ca 0.19 -0.51 0.05 0.00 0.00 0.00 0.00 54.91 54.64 1rqa h ALA 70 Cb 0.32 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 1rqa h ALA 70 CO -0.00 0.69 0.51 0.35 0.00 0.00 0.00 179.25 180.79 1rqa h PHE 71 N 0.47 0.94 -0.66 0.00 3.04 -0.59 -2.48 116.94 117.66 1rqa h PHE 71 Ca 0.01 0.03 0.07 0.00 3.98 0.00 0.00 57.97 62.06 1rqa h PHE 71 Cb 1.10 -0.30 -0.06 0.00 2.56 0.00 0.00 35.95 39.24 1rqa h PHE 71 CO 0.05 0.50 0.34 0.77 -2.02 0.00 0.00 178.31 177.95 1rqa h SER 72 N 0.95 0.48 -0.47 0.41 0.02 -0.43 0.05 113.55 114.55 1rqa h SER 72 Ca 0.34 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.34 1rqa h SER 72 Cb 0.11 -0.05 -0.02 0.00 0.14 0.00 0.00 62.40 62.58 1rqa h SER 72 CO -0.15 0.30 0.31 0.44 -1.14 0.00 0.00 176.83 176.59 1rqa h ASP 73 N 0.62 0.55 -0.31 3.07 3.32 -0.98 -2.26 116.42 120.44 1rqa h ASP 73 Ca 0.30 -0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.28 1rqa h ASP 73 Cb 0.24 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 1rqa h ASP 73 CO -0.21 0.41 -0.04 1.23 -1.72 0.00 0.00 179.24 178.91 1rqa h GLY 74 N 0.66 0.62 1.89 2.75 0.00 -0.70 -2.00 103.07 106.29 1rqa h GLY 74 Ca 0.17 -0.48 -0.02 0.00 0.00 0.00 0.00 47.33 47.01 1rqa h GLY 74 CO -0.04 0.44 -0.01 1.41 0.00 0.00 0.00 176.54 178.35 1rqa h LEU 75 N 0.35 0.12 0.00 3.11 3.38 -0.86 -1.72 115.31 119.70 1rqa h LEU 75 Ca 0.08 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1rqa h LEU 75 Cb 0.50 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1rqa h LEU 75 CO 0.02 0.16 -0.07 0.00 0.09 0.00 0.00 178.44 178.64 1rqa h ALA 76 N 1.86 0.95 -1.03 1.53 0.00 -1.14 -3.31 119.26 118.12 1rqa h ALA 76 Ca 0.03 0.00 -0.55 0.00 0.00 0.00 0.00 54.91 54.40 1rqa h ALA 76 Cb 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 17.79 17.48 1rqa h ALA 76 CO 0.00 0.00 -0.81 0.72 0.00 0.00 0.00 179.25 179.16 1rqa n HIS 77 N -2.48 2.88 0.09 0.00 8.25 -0.71 -4.92 115.22 118.34 1rqa n HIS 77 Ca 0.05 -2.57 0.19 0.00 -0.26 0.00 0.00 57.72 55.13 1rqa n HIS 77 Cb 0.46 -0.24 0.75 0.00 1.12 0.00 0.00 29.99 32.08 1rqa n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1rqa h LEU 78 N 2.38 0.00 -0.54 2.41 3.38 -1.49 0.89 115.31 122.33 1rqa h LEU 78 Ca 0.31 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.28 1rqa h LEU 78 Cb 1.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.03 1rqa h LEU 78 CO 0.76 0.00 -0.01 0.47 0.09 0.00 0.00 178.44 179.75 1rqa n ASP 79 N -3.95 0.85 -2.92 -0.43 8.00 -1.26 -4.17 116.55 112.67 1rqa n ASP 79 Ca 0.07 -1.26 -0.13 0.00 0.71 0.00 0.00 54.79 54.18 1rqa n ASP 79 Cb 0.53 -0.00 0.02 0.00 -0.02 0.00 0.00 41.12 41.65 1rqa n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1rqa n ASN 80 N -0.35 0.33 -0.26 -2.24 5.15 0.30 -4.83 115.26 113.36 1rqa n ASN 80 Ca 0.21 -2.96 -0.07 0.00 -0.60 0.00 0.00 54.58 51.16 1rqa n ASN 80 Cb 0.25 -0.09 0.05 0.00 -0.53 0.00 0.00 39.78 39.46 1rqa n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1rqa h LEU 81 N 2.91 1.04 -0.88 1.20 3.38 -1.71 -2.23 115.31 119.02 1rqa h LEU 81 Ca -0.02 -0.20 0.16 0.00 0.09 0.00 0.00 57.88 57.91 1rqa h LEU 81 Cb 1.08 -0.27 -0.10 0.00 0.09 0.00 0.00 40.66 41.46 1rqa h LEU 81 CO 0.40 0.97 0.46 0.11 0.09 0.00 0.00 178.44 180.47 1rqa h LYS 82 N 1.06 0.60 0.00 1.13 6.56 -1.91 -1.31 116.57 122.71 1rqa h LYS 82 Ca 0.23 -0.04 -0.20 0.00 -1.06 0.00 0.00 60.65 59.59 1rqa h LYS 82 Cb 0.29 -0.14 -0.03 0.00 -0.57 0.00 0.00 32.23 31.78 1rqa h LYS 82 CO -0.01 0.40 -1.10 0.78 -2.06 0.00 0.00 179.45 177.46 1rqa h GLY 83 N 0.62 0.00 1.20 3.86 0.00 -1.90 -3.07 103.07 103.78 1rqa h GLY 83 Ca 0.50 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.66 1rqa h GLY 83 CO -0.39 0.00 -0.46 -0.84 0.00 0.00 0.00 176.54 174.85 1rqa h THR 84 N 0.00 1.28 -0.30 4.70 2.02 -0.77 -3.30 112.91 116.54 1rqa h THR 84 Ca -0.09 -1.64 0.00 0.00 0.77 0.00 0.00 66.41 65.45 1rqa h THR 84 Cb 1.71 1.51 0.00 0.00 -1.74 0.00 0.00 68.15 69.63 1rqa h THR 84 CO 0.09 0.54 0.00 0.49 0.37 0.00 0.00 175.52 177.01 1rqa n PHE 85 N -4.03 0.37 -0.03 3.16 3.72 -0.56 -4.61 117.46 115.49 1rqa n PHE 85 Ca -0.03 -0.19 -0.08 0.00 -0.05 0.00 0.00 57.45 57.10 1rqa n PHE 85 Cb 0.58 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 39.10 1rqa n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1rqa h ALA 86 N 4.45 -0.07 -0.58 4.37 0.00 -1.62 0.65 119.26 126.45 1rqa h ALA 86 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1rqa h ALA 86 Cb 0.88 0.39 -0.03 0.00 0.00 0.00 0.00 17.79 19.04 1rqa h ALA 86 CO 0.00 -0.62 0.38 1.15 0.00 0.00 0.00 179.25 180.15 1rqa h THR 87 N -0.21 1.16 -0.25 0.00 2.02 -1.85 -0.85 112.91 112.93 1rqa h THR 87 Ca 0.12 -0.31 -0.08 0.00 0.77 0.00 0.00 66.41 66.92 1rqa h THR 87 Cb 0.39 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.10 1rqa h THR 87 CO -0.32 0.16 -0.17 -0.07 0.37 0.00 0.00 175.52 175.49 1rqa h LEU 88 N 0.79 0.42 0.40 2.58 4.07 -1.65 -0.75 115.31 121.18 1rqa h LEU 88 Ca 0.21 -0.12 -0.01 0.00 0.08 0.00 0.00 57.88 58.05 1rqa h LEU 88 Cb -0.07 -0.11 -0.01 0.00 1.08 0.00 0.00 40.66 41.54 1rqa h LEU 88 CO -0.04 0.62 -0.31 -1.28 -1.08 0.00 0.00 178.44 176.34 1rqa h SER 89 N 0.40 -0.82 -0.99 -0.43 0.87 0.13 -1.61 113.55 111.10 1rqa h SER 89 Ca 0.07 0.06 0.09 0.00 -1.23 0.00 0.00 61.79 60.78 1rqa h SER 89 Cb 0.53 0.26 -0.07 0.00 -0.44 0.00 0.00 62.40 62.68 1rqa h SER 89 CO 0.03 -0.47 0.63 -0.33 -0.53 0.00 0.00 176.83 176.16 1rqa h GLU 90 N -0.71 1.05 -0.19 2.24 5.08 -0.78 -1.91 114.58 119.37 1rqa h GLU 90 Ca -0.04 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1rqa h GLU 90 Cb 0.62 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 1rqa h GLU 90 CO -0.00 0.70 0.10 1.25 -1.00 0.00 0.00 179.01 180.05 1rqa h LEU 91 N 1.08 0.24 -1.29 1.33 5.85 -0.93 0.50 115.31 122.10 1rqa h LEU 91 Ca 0.45 -0.09 -0.06 0.00 0.84 0.00 0.00 57.88 59.02 1rqa h LEU 91 Cb 0.29 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 1rqa h LEU 91 CO -0.21 0.26 -0.28 0.45 -0.34 0.00 0.00 178.44 178.32 1rqa h HIS 92 N 0.20 0.00 0.00 1.25 3.86 -0.88 -1.95 115.15 117.63 1rqa h HIS 92 Ca 0.07 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.28 1rqa h HIS 92 Cb 0.08 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.55 1rqa h HIS 92 CO -0.04 0.28 -0.07 0.00 0.86 0.00 0.00 177.93 178.96 1rqa h ASP 94 N -0.66 -0.06 0.18 0.00 3.32 -0.08 -2.87 116.42 116.25 1rqa h ASP 94 Ca 0.00 -0.25 -0.36 0.00 0.02 0.00 0.00 57.03 56.45 1rqa h ASP 94 Cb 0.07 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.62 1rqa h ASP 94 CO 0.00 0.21 -1.90 0.11 -1.72 0.00 0.00 179.24 175.94 1rqa h LYS 95 N -0.34 0.28 0.00 3.56 6.56 -1.52 -3.41 116.57 121.70 1rqa h LYS 95 Ca -0.01 -0.48 0.00 0.00 -1.06 0.00 0.00 60.65 59.10 1rqa h LYS 95 Cb 0.30 0.18 0.00 0.00 -0.57 0.00 0.00 32.23 32.14 1rqa h LYS 95 CO 0.01 1.20 -1.54 1.28 -2.06 0.00 0.00 179.45 178.34 1rqa n LEU 96 N -3.48 0.40 -3.65 2.94 4.77 -0.84 -4.99 117.00 112.14 1rqa n LEU 96 Ca -0.29 -0.11 -0.26 0.00 -0.03 0.00 0.00 56.01 55.32 1rqa n LEU 96 Cb 1.06 -0.02 0.06 0.00 -2.33 0.00 0.00 43.42 42.19 1rqa n LEU 96 CO 0.45 0.06 0.19 1.41 -1.33 0.00 0.00 177.39 178.17 1rqa n HIS 97 N -2.05 -2.64 -3.03 -1.77 8.25 -0.77 -4.95 115.22 108.27 1rqa n HIS 97 Ca -0.01 0.94 -0.41 0.00 -0.26 0.00 0.00 57.72 57.99 1rqa n HIS 97 Cb 0.49 -4.65 -0.05 0.00 1.12 0.00 0.00 29.99 26.89 1rqa n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1rqa s VAL 98 N -3.30 4.96 0.03 1.59 1.01 -0.50 -5.02 120.40 119.18 1rqa s VAL 98 Ca 0.59 1.36 -0.30 0.00 0.00 0.00 0.00 61.98 63.63 1rqa s VAL 98 Cb -0.27 -4.02 -0.08 0.00 0.00 0.00 0.00 36.38 32.00 1rqa s VAL 98 CO 0.73 0.07 1.85 -0.62 0.00 0.00 0.00 175.10 177.13 1rqa s ASP 99 N 1.19 6.51 0.57 3.32 -1.08 -1.26 -4.75 116.67 121.16 1rqa s ASP 99 Ca 0.32 2.57 0.33 0.00 -0.52 0.00 0.00 52.55 55.26 1rqa s ASP 99 Cb -0.16 -2.54 1.82 0.00 -1.46 0.00 0.00 42.92 40.58 1rqa s ASP 99 CO 0.11 -1.00 2.02 -0.65 0.52 0.00 0.00 175.17 176.16 1rqa h PRO 100 N 9.83 0.00 -0.02 4.34 0.11 -1.97 -0.20 132.00 144.09 1rqa h PRO 100 Ca -0.46 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.65 1rqa h PRO 100 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1rqa h PRO 100 CO 0.94 0.00 0.02 1.49 -0.21 0.00 0.00 178.00 180.24 1rqa h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -1.99 -0.77 114.58 117.44 1rqa h GLU 101 Ca 0.00 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.14 1rqa h GLU 101 Cb 0.25 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.83 1rqa h GLU 101 CO 0.00 0.00 -0.20 -0.91 -1.18 0.00 0.00 179.01 176.72 1rqa h ASN 102 N 0.00 0.00 -0.59 1.04 4.21 -1.40 -2.78 115.58 116.06 1rqa h ASN 102 Ca 0.01 0.00 0.02 0.00 1.21 0.00 0.00 56.30 57.54 1rqa h ASN 102 Cb 0.04 0.00 -0.03 0.00 -1.12 0.00 0.00 38.32 37.21 1rqa h ASN 102 CO -0.00 0.20 0.39 -0.26 -1.29 0.00 0.00 177.43 176.47 1rqa h PHE 103 N 0.00 0.70 -0.51 1.19 0.04 -1.31 -1.63 116.94 115.42 1rqa h PHE 103 Ca -0.00 0.02 -0.10 0.00 2.80 0.00 0.00 57.97 60.69 1rqa h PHE 103 Cb 0.47 -0.24 -0.02 0.00 2.20 0.00 0.00 35.95 38.37 1rqa h PHE 103 CO 0.00 0.43 -0.06 0.00 -0.60 0.00 0.00 178.31 178.07 1rqa h ARG 104 N 0.74 0.92 -0.69 1.51 3.08 -1.61 -2.46 114.38 115.87 1rqa h ARG 104 Ca 0.23 -0.30 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 1rqa h ARG 104 Cb 0.01 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 29.94 1rqa h ARG 104 CO -0.06 0.95 0.41 -0.07 -1.07 0.00 0.00 179.97 180.13 1rqa h LEU 105 N 0.83 0.84 -0.80 3.04 3.38 -1.36 -1.53 115.31 119.72 1rqa h LEU 105 Ca 0.14 -0.07 -0.10 0.00 0.09 0.00 0.00 57.88 57.94 1rqa h LEU 105 Cb 0.58 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1rqa h LEU 105 CO 0.04 0.67 -0.18 0.25 0.09 0.00 0.00 178.44 179.31 1rqa h LEU 106 N 0.95 0.71 -0.49 1.67 5.85 -1.31 -1.65 115.31 121.04 1rqa h LEU 106 Ca 0.25 -0.23 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 1rqa h LEU 106 Cb -0.01 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.81 1rqa h LEU 106 CO -0.04 0.89 0.26 1.23 -0.34 0.00 0.00 178.44 180.44 1rqa h GLY 107 N 0.98 0.74 1.17 3.75 0.00 -0.98 0.19 103.07 108.91 1rqa h GLY 107 Ca 0.10 -0.34 -0.14 0.00 0.00 0.00 0.00 47.33 46.94 1rqa h GLY 107 CO 0.05 0.33 -0.29 3.43 0.00 0.00 0.00 176.54 180.05 1rqa h ASN 108 N 0.65 0.97 -0.56 0.19 2.35 -1.12 -1.43 115.58 116.63 1rqa h ASN 108 Ca 0.17 -0.40 -0.03 0.00 -0.55 0.00 0.00 56.30 55.49 1rqa h ASN 108 Cb 0.07 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.15 1rqa h ASN 108 CO -0.03 1.19 0.23 0.58 -1.65 0.00 0.00 177.43 177.75 1rqa h VAL 109 N 0.79 1.22 -0.57 2.81 2.07 -1.11 -0.84 116.25 120.61 1rqa h VAL 109 Ca 0.09 -0.68 0.11 0.00 0.82 0.00 0.00 66.70 67.04 1rqa h VAL 109 Cb 0.87 0.63 -0.09 0.00 -1.52 0.00 0.00 31.29 31.18 1rqa h VAL 109 CO 0.08 0.26 0.07 0.25 0.02 0.00 0.00 177.57 178.25 1rqa h LEU 110 N 0.76 -0.11 -0.54 2.57 5.85 -0.67 0.11 115.31 123.28 1rqa h LEU 110 Ca 0.19 0.12 -0.02 0.00 0.84 0.00 0.00 57.88 59.01 1rqa h LEU 110 Cb 0.19 0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 1rqa h LEU 110 CO -0.02 -0.04 0.26 0.58 -0.34 0.00 0.00 178.44 178.89 1rqa h VAL 111 N 0.19 1.20 -1.01 1.05 2.07 -0.70 -1.19 116.25 117.86 1rqa h VAL 111 Ca 0.30 -0.56 0.02 0.00 0.82 0.00 0.00 66.70 67.27 1rqa h VAL 111 Cb 0.45 0.57 -0.05 0.00 -1.52 0.00 0.00 31.29 30.74 1rqa h VAL 111 CO -0.43 0.22 0.66 0.00 0.02 0.00 0.00 177.57 178.05 1rqa h VAL 113 N 1.33 1.27 -0.65 0.00 2.07 -0.37 -0.75 116.25 119.16 1rqa h VAL 113 Ca 0.38 -1.35 -0.07 0.00 0.82 0.00 0.00 66.70 66.47 1rqa h VAL 113 Cb -0.10 1.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.95 1rqa h VAL 113 CO -0.10 0.44 0.11 -0.07 0.02 0.00 0.00 177.57 177.98 1rqa h LEU 114 N 0.56 1.01 -0.66 2.57 3.38 -0.93 -2.25 115.31 119.01 1rqa h LEU 114 Ca 0.08 -0.23 -0.10 0.00 0.09 0.00 0.00 57.88 57.72 1rqa h LEU 114 Cb 0.74 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 1rqa h LEU 114 CO 0.06 1.00 -0.02 0.00 0.09 0.00 0.00 178.44 179.56 1rqa h ALA 115 N 1.12 0.86 -0.89 1.53 0.00 -1.05 -0.44 119.26 120.39 1rqa h ALA 115 Ca 0.20 -0.32 0.02 0.00 0.00 0.00 0.00 54.91 54.82 1rqa h ALA 115 Cb 0.42 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 17.94 1rqa h ALA 115 CO 0.01 0.66 0.58 1.25 0.00 0.00 0.00 179.25 181.75 1rqa h HIS 116 N 0.93 1.10 0.19 0.00 -0.00 -0.87 -1.63 115.15 114.87 1rqa h HIS 116 Ca 0.16 0.03 -0.31 0.00 -0.00 0.00 0.00 60.37 60.25 1rqa h HIS 116 Cb 0.57 -0.37 0.03 0.00 -0.00 0.00 0.00 27.41 27.64 1rqa h HIS 116 CO 0.04 0.66 -1.36 0.45 -0.00 0.00 0.00 177.93 177.72 1rqa h HIS 117 N 1.16 0.93 0.00 5.26 -0.00 -1.20 -3.38 115.15 117.92 1rqa h HIS 117 Ca 0.34 -0.64 0.00 0.00 -0.00 0.00 0.00 60.37 60.07 1rqa h HIS 117 Cb -0.07 -0.05 0.00 0.00 -0.00 0.00 0.00 27.41 27.29 1rqa h HIS 117 CO -0.01 1.49 -1.02 1.19 -0.00 0.00 0.00 177.93 179.58 1rqa n PHE 118 N -3.72 0.11 0.00 2.45 3.72 -0.19 -5.03 117.46 114.80 1rqa n PHE 118 Ca -0.14 0.03 0.00 0.00 -0.05 0.00 0.00 57.45 57.29 1rqa n PHE 118 Cb 1.05 -0.27 0.00 0.00 -0.94 0.00 0.00 39.48 39.32 1rqa n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1rqa n GLY 119 N 1.42 3.45 0.43 1.37 0.00 -0.62 -2.08 105.19 109.17 1rqa n GLY 119 Ca 0.03 0.04 0.24 0.00 0.00 0.00 0.00 46.02 46.33 1rqa n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1rqa h LYS 120 N 0.00 0.27 0.00 1.61 1.57 -1.96 -1.29 116.57 116.77 1rqa h LYS 120 Ca 0.00 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 1rqa h LYS 120 Cb 0.00 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.25 1rqa h LYS 120 CO 0.00 0.18 -0.08 0.93 -0.57 0.00 0.00 179.45 179.90 1rqa h GLU 121 N 0.27 0.00 -4.07 3.15 5.08 -1.83 -3.34 114.58 113.85 1rqa h GLU 121 Ca 0.52 0.00 -0.76 0.00 -1.00 0.00 0.00 59.36 58.13 1rqa h GLU 121 Cb 1.54 0.00 -0.19 0.00 0.50 0.00 0.00 28.75 30.61 1rqa h GLU 121 CO -0.17 0.08 1.46 0.34 -1.00 0.00 0.00 179.01 179.73 1rqa n PHE 122 N -3.28 4.10 -2.03 4.33 7.35 -0.49 -4.91 117.46 122.53 1rqa n PHE 122 Ca -0.00 -3.16 -0.29 0.00 -0.76 0.00 0.00 57.45 53.24 1rqa n PHE 122 Cb 0.30 -1.99 0.04 0.00 0.35 0.00 0.00 39.48 38.18 1rqa n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1rqa s THR 123 N 0.56 3.56 0.18 -2.13 -4.23 -1.25 -4.78 115.64 107.54 1rqa s THR 123 Ca 0.40 0.35 -0.14 0.00 -1.18 0.00 0.00 61.69 61.11 1rqa s THR 123 Cb 0.01 -3.48 0.13 0.00 1.34 0.00 0.00 72.50 70.51 1rqa s THR 123 CO 0.00 -0.59 1.68 -0.65 -0.54 0.00 0.00 174.62 174.52 1rqa h PRO 124 N -0.51 0.08 -0.50 3.99 0.11 -1.93 -0.49 132.00 132.75 1rqa h PRO 124 Ca -0.45 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1rqa h PRO 124 Cb 1.25 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 1rqa h PRO 124 CO 0.63 0.06 0.32 -1.35 -0.21 0.00 0.00 178.00 177.44 1rqa h PRO 125 N 0.09 0.67 -0.38 1.05 0.11 -1.98 -1.74 132.00 129.81 1rqa h PRO 125 Ca 0.24 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 66.21 1rqa h PRO 125 Cb 0.37 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.32 1rqa h PRO 125 CO -0.43 0.45 -0.15 0.28 -0.21 0.00 0.00 178.00 177.95 1rqa h VAL 126 N 0.69 1.28 -0.52 3.15 2.07 -1.49 -2.38 116.25 119.05 1rqa h VAL 126 Ca 0.18 -1.26 0.00 0.00 0.82 0.00 0.00 66.70 66.45 1rqa h VAL 126 Cb -0.06 1.30 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 1rqa h VAL 126 CO -0.04 0.42 0.34 -0.61 0.02 0.00 0.00 177.57 177.70 1rqa h GLN 127 N 0.57 0.68 -0.93 1.57 4.15 -0.96 -1.28 115.11 118.92 1rqa h GLN 127 Ca 0.09 -0.04 0.09 0.00 0.77 0.00 0.00 58.65 59.56 1rqa h GLN 127 Cb 0.68 -0.15 -0.07 0.00 0.21 0.00 0.00 27.48 28.15 1rqa h GLN 127 CO 0.05 0.46 0.57 0.00 -1.93 0.00 0.00 178.83 177.98 1rqa h ALA 128 N 1.18 1.34 -0.28 3.38 0.00 -1.08 0.28 119.26 124.08 1rqa h ALA 128 Ca 0.19 0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.96 1rqa h ALA 128 Cb -0.07 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1rqa h ALA 128 CO -0.04 0.24 -0.43 0.00 0.00 0.00 0.00 179.25 179.02 1rqa h ALA 129 N 1.48 0.71 -0.37 0.00 0.00 -0.91 -2.53 119.26 117.65 1rqa h ALA 129 Ca 0.44 -0.46 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 1rqa h ALA 129 Cb 0.34 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1rqa h ALA 129 CO -0.23 0.67 -0.17 1.88 0.00 0.00 0.00 179.25 181.40 1rqa h TYR 130 N 0.57 0.75 -0.61 0.00 0.05 -0.25 -2.17 116.97 115.31 1rqa h TYR 130 Ca 0.04 -0.15 0.04 0.00 0.05 0.00 0.00 58.73 58.71 1rqa h TYR 130 Cb 0.98 -0.19 -0.04 0.00 1.01 0.00 0.00 36.73 38.49 1rqa h TYR 130 CO 0.05 0.80 0.36 1.96 -1.05 0.00 0.00 178.16 180.29 1rqa h GLN 131 N 0.61 0.69 -0.78 4.88 1.08 -0.30 -0.02 115.11 121.28 1rqa h GLN 131 Ca 0.10 -0.04 -0.00 0.00 -1.45 0.00 0.00 58.65 57.25 1rqa h GLN 131 Cb 0.63 -0.16 -0.04 0.00 -0.05 0.00 0.00 27.48 27.87 1rqa h GLN 131 CO 0.04 0.45 0.47 0.87 -0.95 0.00 0.00 178.83 179.71 1rqa h LYS 132 N 0.71 1.05 0.22 1.46 1.57 -1.15 -2.01 116.57 118.43 1rqa h LYS 132 Ca 0.25 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1rqa h LYS 132 Cb 0.06 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.16 1rqa h LYS 132 CO -0.12 0.75 -0.11 0.28 -0.57 0.00 0.00 179.45 179.67 1rqa h VAL 133 N 1.06 0.84 -0.83 0.50 2.07 -0.88 -0.63 116.25 118.37 1rqa h VAL 133 Ca 0.28 -0.39 0.07 0.00 0.82 0.00 0.00 66.70 67.48 1rqa h VAL 133 Cb -0.04 1.07 -0.05 0.00 -1.52 0.00 0.00 31.29 30.75 1rqa h VAL 133 CO -0.05 0.09 0.54 0.58 0.02 0.00 0.00 177.57 178.75 1rqa h VAL 134 N -0.50 1.04 -0.55 2.57 2.07 -0.99 1.00 116.25 120.89 1rqa h VAL 134 Ca -0.03 -0.31 -0.11 0.00 0.82 0.00 0.00 66.70 67.07 1rqa h VAL 134 Cb 0.37 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.18 1rqa h VAL 134 CO 0.05 0.17 -0.07 0.00 0.02 0.00 0.00 177.57 177.74 1rqa h ALA 135 N 1.55 0.75 -0.75 1.67 0.00 -1.28 -1.20 119.26 120.01 1rqa h ALA 135 Ca 0.36 -0.34 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1rqa h ALA 135 Cb 0.23 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.77 1rqa h ALA 135 CO -0.13 0.64 0.44 0.78 0.00 0.00 0.00 179.25 180.98 1rqa h GLY 136 N 0.90 1.11 0.58 0.00 0.00 0.58 0.37 103.07 106.61 1rqa h GLY 136 Ca 0.15 -0.32 -0.01 0.00 0.00 0.00 0.00 47.33 47.15 1rqa h GLY 136 CO 0.04 0.21 -0.01 -2.08 0.00 0.00 0.00 176.54 174.70 1rqa h VAL 137 N 0.81 1.35 -0.56 4.60 2.07 -0.75 -0.34 116.25 123.44 1rqa h VAL 137 Ca 0.33 -1.07 0.09 0.00 0.82 0.00 0.00 66.70 66.87 1rqa h VAL 137 Cb 0.16 2.02 -0.07 0.00 -1.52 0.00 0.00 31.29 31.89 1rqa h VAL 137 CO -0.17 0.28 0.18 0.00 0.02 0.00 0.00 177.57 177.89 1rqa h ALA 138 N 0.57 0.69 -0.62 1.67 0.00 -0.99 0.23 119.26 120.81 1rqa h ALA 138 Ca 0.00 0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 1rqa h ALA 138 Cb 0.47 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1rqa h ALA 138 CO 0.00 -0.23 0.10 -0.91 0.00 0.00 0.00 179.25 178.21 1rqa h ASN 139 N 0.35 0.97 -0.41 0.00 -0.26 -0.76 -2.33 115.58 113.14 1rqa h ASN 139 Ca 0.28 -0.22 -0.09 0.00 -0.56 0.00 0.00 56.30 55.71 1rqa h ASN 139 Cb 0.34 -0.26 -0.02 0.00 -1.06 0.00 0.00 38.32 37.33 1rqa h ASN 139 CO -0.30 0.97 -0.06 0.00 -1.06 0.00 0.00 177.43 176.98 1rqa h ALA 140 N 1.14 0.99 0.00 -0.83 0.00 0.56 -2.32 119.26 118.80 1rqa h ALA 140 Ca 0.19 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 1rqa h ALA 140 Cb 0.42 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1rqa h ALA 140 CO 0.01 0.61 -0.32 -0.07 0.00 0.00 0.00 179.25 179.48 1rqa h LEU 141 N 0.77 0.00 0.00 0.00 3.38 -0.25 -2.90 115.31 116.30 1rqa h LEU 141 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1rqa h LEU 141 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 1rqa h LEU 141 CO 0.03 0.32 -0.27 0.00 0.09 0.00 0.00 178.44 178.61 1rqa n ALA 142 N -2.35 2.83 -0.00 1.53 0.00 -0.91 -4.39 120.51 117.22 1rqa n ALA 142 Ca -0.01 -0.20 0.03 0.00 0.00 0.00 0.00 53.44 53.26 1rqa n ALA 142 Cb 0.41 -1.30 0.39 0.00 0.00 0.00 0.00 19.45 18.95 1rqa n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1rqa h HIS 143 N 0.00 0.52 -0.56 0.00 6.17 -1.24 -2.23 115.15 117.81 1rqa h HIS 143 Ca 0.00 -0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1rqa h HIS 143 Cb 0.57 -0.17 0.00 0.00 2.52 0.00 0.00 27.41 30.33 1rqa h HIS 143 CO 0.00 0.38 0.00 1.63 0.71 0.00 0.00 177.93 180.65 1rqa n LYS 144 N -4.43 3.54 -2.33 5.26 4.76 -1.26 -4.93 118.16 118.77 1rqa n LYS 144 Ca 0.03 -2.53 -0.42 0.00 -2.87 0.00 0.00 58.31 52.52 1rqa n LYS 144 Cb 0.10 -1.87 -0.03 0.00 -1.84 0.00 0.00 35.03 31.39 1rqa n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1rqa s TYR 145 N -1.91 3.37 0.00 2.13 1.51 -0.84 -4.71 117.35 116.90 1rqa s TYR 145 Ca 0.45 1.26 0.00 0.00 -1.01 0.00 0.00 57.07 57.77 1rqa s TYR 145 Cb 0.30 -3.50 0.00 0.00 -0.11 0.00 0.00 41.96 38.65 1rqa s TYR 145 CO 0.20 -1.55 0.01 -2.39 -1.11 0.00 0.00 175.55 170.71