#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rqa s LEU 2 N 0.00 4.37 0.34 7.52 1.43 -1.26 -5.05 118.68 126.03 1rqa s LEU 2 Ca 0.00 1.68 0.07 0.00 -1.03 0.00 0.00 54.13 54.85 1rqa s LEU 2 Cb 0.00 -3.79 -0.02 0.00 0.03 0.00 0.00 46.19 42.41 1rqa s LEU 2 CO 0.00 -0.00 0.40 -0.94 0.23 0.00 0.00 176.35 176.04 1rqa s SER 3 N -1.58 5.68 0.32 2.29 1.04 -1.26 -4.97 113.70 115.22 1rqa s SER 3 Ca 0.46 -0.32 0.04 0.00 0.48 0.00 0.00 55.95 56.61 1rqa s SER 3 Cb -0.19 -1.10 0.66 0.00 0.10 0.00 0.00 66.02 65.49 1rqa s SER 3 CO 0.23 -0.41 1.89 -0.65 0.98 0.00 0.00 173.24 175.28 1rqa h PRO 4 N 1.03 0.85 -0.43 4.02 0.11 -2.00 -1.58 132.00 134.00 1rqa h PRO 4 Ca -0.45 -0.05 -0.12 0.00 0.11 0.00 0.00 66.00 65.49 1rqa h PRO 4 Cb 1.26 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1rqa h PRO 4 CO 0.55 0.56 -0.21 0.00 -0.21 0.00 0.00 178.00 178.69 1rqa h ALA 5 N 1.56 0.60 -0.78 -0.75 0.00 -1.99 -2.34 119.26 115.56 1rqa h ALA 5 Ca 0.42 -0.38 0.02 0.00 0.00 0.00 0.00 54.91 54.97 1rqa h ALA 5 Cb 0.43 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 1rqa h ALA 5 CO -0.18 0.57 0.51 -0.44 0.00 0.00 0.00 179.25 179.71 1rqa h ASP 6 N 0.72 0.85 -0.22 0.00 3.32 -1.70 -0.80 116.42 118.60 1rqa h ASP 6 Ca 0.10 -0.01 -0.05 0.00 0.02 0.00 0.00 57.03 57.08 1rqa h ASP 6 Cb 0.77 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 40.11 1rqa h ASP 6 CO 0.06 0.60 -0.07 0.11 -1.72 0.00 0.00 179.24 178.22 1rqa h LYS 7 N 0.99 0.43 -0.84 3.56 1.57 -1.16 -1.05 116.57 120.08 1rqa h LYS 7 Ca 0.30 -0.17 0.08 0.00 -1.87 0.00 0.00 60.65 58.98 1rqa h LYS 7 Cb -0.02 -0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.20 1rqa h LYS 7 CO -0.08 0.69 0.50 1.15 -0.57 0.00 0.00 179.45 181.14 1rqa h THR 8 N 0.16 0.97 -0.35 -0.16 2.02 -1.08 -0.55 112.91 113.92 1rqa h THR 8 Ca 0.05 -0.30 -0.13 0.00 0.77 0.00 0.00 66.41 66.81 1rqa h THR 8 Cb 0.54 0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.96 1rqa h THR 8 CO 0.02 0.16 -0.28 0.78 0.37 0.00 0.00 175.52 176.57 1rqa h ASN 9 N 0.87 0.86 -0.35 4.18 -0.26 -0.79 -2.06 115.58 118.03 1rqa h ASN 9 Ca 0.38 -0.45 -0.02 0.00 -0.56 0.00 0.00 56.30 55.66 1rqa h ASN 9 Cb 0.27 -0.24 -0.02 0.00 -1.06 0.00 0.00 38.32 37.27 1rqa h ASN 9 CO -0.21 1.12 0.15 0.58 -1.06 0.00 0.00 177.43 178.01 1rqa h VAL 10 N 0.60 1.18 -0.88 2.81 2.07 -0.95 -1.30 116.25 119.78 1rqa h VAL 10 Ca 0.07 -0.53 -0.02 0.00 0.82 0.00 0.00 66.70 67.04 1rqa h VAL 10 Cb 0.85 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 31.47 1rqa h VAL 10 CO 0.07 0.19 0.48 0.11 0.02 0.00 0.00 177.57 178.44 1rqa h LYS 11 N 0.42 1.23 0.01 1.57 1.57 -1.02 0.03 116.57 120.38 1rqa h LYS 11 Ca 0.12 -0.15 -0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1rqa h LYS 11 Cb 0.16 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.23 1rqa h LYS 11 CO -0.01 0.91 -0.00 0.00 -0.57 0.00 0.00 179.45 179.77 1rqa h ALA 12 N 1.26 -0.01 0.01 3.86 0.00 -1.24 -0.53 119.26 122.61 1rqa h ALA 12 Ca 0.31 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 55.01 1rqa h ALA 12 Cb 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1rqa h ALA 12 CO -0.05 -0.29 -0.04 0.00 0.00 0.00 0.00 179.25 178.86 1rqa h ALA 13 N 0.55 -0.05 0.00 0.00 0.00 -1.14 -1.09 119.26 117.52 1rqa h ALA 13 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1rqa h ALA 13 Cb 0.43 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1rqa h ALA 13 CO 0.00 -0.54 -0.04 2.35 0.00 0.00 0.00 179.25 181.02 1rqa h TRP 14 N -0.08 0.00 -0.19 0.00 2.91 -0.99 -0.21 115.95 117.38 1rqa h TRP 14 Ca 0.02 0.00 -0.14 0.00 1.13 0.00 0.00 58.89 59.90 1rqa h TRP 14 Cb 0.10 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.74 1rqa h TRP 14 CO -0.11 0.04 -0.46 0.78 -1.03 0.00 0.00 178.44 177.66 1rqa h GLY 15 N 0.18 0.52 1.98 2.65 0.00 0.09 -2.83 103.07 105.66 1rqa h GLY 15 Ca -0.00 -0.55 -0.14 0.00 0.00 0.00 0.00 47.33 46.64 1rqa h GLY 15 CO 0.01 0.50 -0.66 0.50 0.00 0.00 0.00 176.54 176.88 1rqa h LYS 16 N 0.39 0.02 -0.27 4.80 1.79 0.04 -3.17 116.57 120.17 1rqa h LYS 16 Ca 0.02 -0.02 0.03 0.00 -2.18 0.00 0.00 60.65 58.51 1rqa h LYS 16 Cb 0.96 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.58 1rqa h LYS 16 CO 0.08 0.68 0.08 0.28 -1.08 0.00 0.00 179.45 179.49 1rqa h VAL 17 N 0.02 0.91 0.00 0.50 2.07 -1.12 -3.46 116.25 115.16 1rqa h VAL 17 Ca -0.01 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1rqa h VAL 17 Cb 1.17 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.64 1rqa h VAL 17 CO 0.09 0.03 0.00 0.61 0.02 0.00 0.00 177.57 178.32 1rqa n GLY 18 N -1.19 2.98 0.20 2.17 0.00 -1.15 -2.76 105.19 105.44 1rqa n GLY 18 Ca -0.01 -0.27 0.06 0.00 0.00 0.00 0.00 46.02 45.80 1rqa n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rqa h ALA 19 N -0.86 1.11 0.00 4.61 0.00 -1.92 -3.02 119.26 119.18 1rqa h ALA 19 Ca 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1rqa h ALA 19 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1rqa h ALA 19 CO 0.00 0.41 0.00 0.72 0.00 0.00 0.00 179.25 180.38 1rqa n HIS 20 N -3.64 0.00 -0.27 0.00 -0.00 -1.11 -3.88 115.22 106.31 1rqa n HIS 20 Ca -0.01 0.00 -0.10 0.00 -0.00 0.00 0.00 57.72 57.62 1rqa n HIS 20 Cb 0.44 -0.42 -0.06 0.00 -0.00 0.00 0.00 29.99 29.95 1rqa n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1rqa h ALA 21 N 2.22 -0.44 -0.94 -1.41 0.00 -1.65 -0.07 119.26 116.97 1rqa h ALA 21 Ca 0.00 0.11 0.15 0.00 0.00 0.00 0.00 54.91 55.17 1rqa h ALA 21 Cb 0.08 1.12 -0.10 0.00 0.00 0.00 0.00 17.79 18.90 1rqa h ALA 21 CO 0.00 -0.90 0.55 0.78 0.00 0.00 0.00 179.25 179.68 1rqa h GLY 22 N -0.18 1.58 1.64 0.00 0.00 -1.84 0.23 103.07 104.50 1rqa h GLY 22 Ca 0.17 -0.33 -0.10 0.00 0.00 0.00 0.00 47.33 47.06 1rqa h GLY 22 CO -0.77 0.01 -0.32 -2.09 0.00 0.00 0.00 176.54 173.37 1rqa h GLU 23 N 0.77 0.41 -0.07 4.80 4.81 -1.42 -1.61 114.58 122.27 1rqa h GLU 23 Ca 0.51 -0.17 -0.17 0.00 -0.13 0.00 0.00 59.36 59.40 1rqa h GLU 23 Cb 0.69 -0.02 0.01 0.00 0.63 0.00 0.00 28.75 30.06 1rqa h GLU 23 CO -0.34 0.68 -0.63 1.88 -0.73 0.00 0.00 179.01 179.87 1rqa h TYR 24 N 0.35 0.77 -0.70 0.92 0.05 0.70 -1.80 116.97 117.26 1rqa h TYR 24 Ca 0.04 -0.37 0.11 0.00 0.05 0.00 0.00 58.73 58.57 1rqa h TYR 24 Cb 0.73 -0.11 -0.08 0.00 1.01 0.00 0.00 36.73 38.28 1rqa h TYR 24 CO 0.02 1.17 0.30 0.78 -1.05 0.00 0.00 178.16 179.38 1rqa h GLY 25 N 0.15 1.04 1.30 3.88 0.00 -0.53 -0.71 103.07 108.19 1rqa h GLY 25 Ca -0.06 -0.16 -0.14 0.00 0.00 0.00 0.00 47.33 46.97 1rqa h GLY 25 CO 0.13 -0.03 -0.32 0.00 0.00 0.00 0.00 176.54 176.32 1rqa h ALA 26 N 1.47 0.76 -0.59 3.60 0.00 -1.14 -2.27 119.26 121.09 1rqa h ALA 26 Ca 0.36 -0.42 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1rqa h ALA 26 Cb 0.48 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 1rqa h ALA 26 CO -0.33 0.65 0.27 1.49 0.00 0.00 0.00 179.25 181.33 1rqa h GLU 27 N 0.66 0.87 -0.65 0.00 4.81 -0.66 -2.21 114.58 117.40 1rqa h GLU 27 Ca 0.07 -0.14 0.04 0.00 -0.13 0.00 0.00 59.36 59.20 1rqa h GLU 27 Cb 0.86 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 30.05 1rqa h GLU 27 CO 0.08 0.72 0.39 0.00 -0.73 0.00 0.00 179.01 179.47 1rqa h ALA 28 N 1.10 0.86 -0.37 2.92 0.00 -0.82 1.00 119.26 123.95 1rqa h ALA 28 Ca 0.20 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1rqa h ALA 28 Cb 0.16 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1rqa h ALA 28 CO -0.02 0.13 0.15 -0.07 0.00 0.00 0.00 179.25 179.44 1rqa h LEU 29 N 0.76 0.50 -0.12 0.00 3.38 -1.31 0.19 115.31 118.72 1rqa h LEU 29 Ca 0.27 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 1rqa h LEU 29 Cb 0.06 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 1rqa h LEU 29 CO -0.12 0.52 0.06 -0.08 0.09 0.00 0.00 178.44 178.91 1rqa h GLU 30 N 0.45 0.17 -0.58 1.13 4.81 -0.70 -0.96 114.58 118.89 1rqa h GLU 30 Ca 0.12 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.41 1rqa h GLU 30 Cb 0.17 -0.03 -0.06 0.00 0.63 0.00 0.00 28.75 29.46 1rqa h GLU 30 CO -0.01 0.21 0.25 0.00 -0.73 0.00 0.00 179.01 178.73 1rqa h ARG 31 N 0.08 0.45 0.17 1.92 3.08 -0.71 -1.99 114.38 117.39 1rqa h ARG 31 Ca 0.04 -0.03 0.01 0.00 0.07 0.00 0.00 59.98 60.08 1rqa h ARG 31 Cb 0.09 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 30.01 1rqa h ARG 31 CO -0.01 0.30 -0.28 1.98 -1.07 0.00 0.00 179.97 180.89 1rqa h MET 32 N 0.46 -0.50 -0.98 0.04 4.05 -0.34 0.11 114.93 117.76 1rqa h MET 32 Ca 0.28 0.03 0.09 0.00 -0.28 0.00 0.00 59.70 59.83 1rqa h MET 32 Cb 0.29 0.11 -0.07 0.00 -0.80 0.00 0.00 31.60 31.13 1rqa h MET 32 CO -0.25 -0.33 0.63 0.74 0.23 0.00 0.00 176.91 177.93 1rqa h PHE 33 N -0.52 1.14 0.08 1.39 0.04 -0.92 0.21 116.94 118.34 1rqa h PHE 33 Ca 0.02 0.03 -0.11 0.00 2.80 0.00 0.00 57.97 60.71 1rqa h PHE 33 Cb 0.52 -0.37 0.01 0.00 2.20 0.00 0.00 35.95 38.32 1rqa h PHE 33 CO -0.23 0.52 -0.48 -0.07 -0.60 0.00 0.00 178.31 177.46 1rqa h LEU 34 N 1.05 0.29 -0.84 1.54 3.38 -1.16 -3.26 115.31 116.32 1rqa h LEU 34 Ca 0.45 -0.95 -0.12 0.00 0.09 0.00 0.00 57.88 57.35 1rqa h LEU 34 Cb 0.34 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1rqa h LEU 34 CO -0.21 1.22 -0.54 0.28 0.09 0.00 0.00 178.44 179.27 1rqa h SER 35 N -0.59 0.12 -2.46 -0.43 0.02 -0.71 -3.39 113.55 106.11 1rqa h SER 35 Ca -0.08 -0.06 -0.59 0.00 -0.84 0.00 0.00 61.79 60.21 1rqa h SER 35 Cb 1.36 -0.03 -0.39 0.00 0.14 0.00 0.00 62.40 63.47 1rqa h SER 35 CO 0.09 0.64 -0.90 0.49 -1.14 0.00 0.00 176.83 176.01 1rqa n PHE 36 N -3.91 0.08 0.30 3.45 3.72 0.72 -4.99 117.46 116.84 1rqa n PHE 36 Ca -0.02 -3.55 0.17 0.00 -0.05 0.00 0.00 57.45 54.01 1rqa n PHE 36 Cb 0.56 0.01 0.94 0.00 -0.94 0.00 0.00 39.48 40.04 1rqa n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1rqa h PRO 37 N 5.38 0.00 0.00 -1.08 0.11 -1.74 -1.04 132.00 133.62 1rqa h PRO 37 Ca 0.22 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.31 1rqa h PRO 37 Cb 0.87 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 1rqa h PRO 37 CO 0.46 0.00 -0.10 1.79 -0.21 0.00 0.00 178.00 179.94 1rqa h THR 38 N 0.00 0.51 0.00 -1.15 1.35 -1.91 -2.08 112.91 109.64 1rqa h THR 38 Ca 0.00 -0.49 -0.01 0.00 -0.55 0.00 0.00 66.41 65.36 1rqa h THR 38 Cb 0.27 1.33 -0.00 0.00 -1.73 0.00 0.00 68.15 68.01 1rqa h THR 38 CO 0.00 0.10 -0.03 0.71 -0.25 0.00 0.00 175.52 176.05 1rqa h THR 39 N 0.00 0.16 0.00 6.82 1.35 -1.51 -2.59 112.91 117.14 1rqa h THR 39 Ca -0.00 -0.29 -0.01 0.00 -0.55 0.00 0.00 66.41 65.56 1rqa h THR 39 Cb 0.32 1.24 -0.00 0.00 -1.73 0.00 0.00 68.15 67.98 1rqa h THR 39 CO 0.01 0.03 -0.03 0.11 -0.25 0.00 0.00 175.52 175.39 1rqa h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.59 -2.66 116.57 118.62 1rqa h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1rqa h LYS 40 Cb 0.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.55 1rqa h LYS 40 CO 0.00 0.03 0.00 1.79 -0.57 0.00 0.00 179.45 180.71 1rqa h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.66 0.50 112.91 112.94 1rqa h THR 41 Ca -0.00 -0.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 1rqa h THR 41 Cb 0.34 0.91 0.00 0.00 -1.73 0.00 0.00 68.15 67.67 1rqa h THR 41 CO 0.00 0.00 -0.34 -1.22 -0.25 0.00 0.00 175.52 173.71 1rqa n TYR 42 N -2.87 0.00 -2.63 4.73 4.01 -1.00 -4.34 117.16 115.06 1rqa n TYR 42 Ca -0.02 0.00 -0.22 0.00 -0.16 0.00 0.00 57.90 57.50 1rqa n TYR 42 Cb 0.08 -0.30 0.00 0.00 -0.31 0.00 0.00 39.34 38.81 1rqa n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1rqa n PHE 43 N -1.43 2.68 0.23 -0.72 3.01 0.17 -4.85 117.46 116.55 1rqa n PHE 43 Ca 0.07 -3.18 0.10 0.00 1.01 0.00 0.00 57.45 55.44 1rqa n PHE 43 Cb 0.33 -0.23 0.53 0.00 -0.01 0.00 0.00 39.48 40.11 1rqa n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1rqa h PRO 44 N 2.77 0.00 -0.20 -1.08 0.13 -1.75 -2.17 132.00 129.69 1rqa h PRO 44 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1rqa h PRO 44 Cb 0.94 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.07 1rqa h PRO 44 CO 0.73 0.21 0.00 -2.39 -0.23 0.00 0.00 178.00 176.32 1rqa n HIS 45 N -3.50 0.26 -3.99 1.56 1.44 -1.26 -4.91 115.22 104.82 1rqa n HIS 45 Ca -0.01 -0.13 -0.22 0.00 -2.01 0.00 0.00 57.72 55.35 1rqa n HIS 45 Cb 0.37 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.46 1rqa n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1rqa s PHE 46 N -1.74 3.39 -0.30 -1.40 0.40 -0.82 -5.08 117.98 112.44 1rqa s PHE 46 Ca 0.25 -0.01 -0.21 0.00 -0.60 0.00 0.00 56.93 56.36 1rqa s PHE 46 Cb 0.13 -1.56 -0.01 0.00 0.51 0.00 0.00 43.02 42.09 1rqa s PHE 46 CO 0.19 0.47 0.65 0.34 0.70 0.00 0.00 175.22 177.57 1rqa s ASP 47 N -3.79 6.53 -0.20 1.36 2.15 -1.26 -4.94 116.67 116.52 1rqa s ASP 47 Ca 0.34 0.50 0.15 0.00 0.43 0.00 0.00 52.55 53.98 1rqa s ASP 47 Cb -0.09 -2.34 0.57 0.00 -0.30 0.00 0.00 42.92 40.76 1rqa s ASP 47 CO 0.28 -0.48 1.48 0.18 -0.17 0.00 0.00 175.17 176.47 1rqa n LEU 48 N 5.89 4.24 -4.74 -1.34 4.77 -1.26 -4.41 117.00 120.15 1rqa n LEU 48 Ca -0.00 -3.09 -0.34 0.00 -0.03 0.00 0.00 56.01 52.55 1rqa n LEU 48 Cb 0.49 -0.58 0.07 0.00 -2.33 0.00 0.00 43.42 41.07 1rqa n LEU 48 CO 0.46 0.73 0.77 -0.94 -1.33 0.00 0.00 177.39 177.07 1rqa s SER 49 N -1.82 4.56 0.20 -1.43 1.04 -1.26 -4.89 113.70 110.10 1rqa s SER 49 Ca 0.45 2.20 -0.33 0.00 0.48 0.00 0.00 55.95 58.75 1rqa s SER 49 Cb 0.36 -2.57 -0.13 0.00 0.10 0.00 0.00 66.02 63.78 1rqa s SER 49 CO 0.09 -2.01 1.62 1.57 0.98 0.00 0.00 173.24 175.49 1rqa n HIS 50 N -2.62 2.50 -0.26 5.02 -0.00 -1.26 -1.53 115.22 117.07 1rqa n HIS 50 Ca 0.12 0.20 0.00 0.00 0.46 0.00 0.00 57.72 58.50 1rqa n HIS 50 Cb 0.51 -2.59 0.00 0.00 -0.12 0.00 0.00 29.99 27.79 1rqa n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1rqa n GLY 51 N 3.37 1.29 3.51 1.57 0.00 -1.26 -5.00 105.19 108.67 1rqa n GLY 51 Ca 0.15 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.70 1rqa n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1rqa n SER 52 N 0.00 0.32 0.11 1.61 2.88 -0.59 -4.83 113.62 113.13 1rqa n SER 52 Ca 0.00 1.15 -0.04 0.00 -1.33 0.00 0.00 58.87 58.66 1rqa n SER 52 Cb 0.00 -1.13 0.13 0.00 -0.75 0.00 0.00 64.21 62.46 1rqa n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rqa h ALA 53 N 1.99 0.87 -0.54 -1.46 0.00 -1.91 -1.10 119.26 117.12 1rqa h ALA 53 Ca -0.37 -0.58 -0.12 0.00 0.00 0.00 0.00 54.91 53.85 1rqa h ALA 53 Cb 1.38 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 1rqa h ALA 53 CO 0.62 0.78 -0.12 1.96 0.00 0.00 0.00 179.25 182.49 1rqa h GLN 54 N 0.08 1.04 -0.18 0.00 4.20 -1.90 0.43 115.11 118.77 1rqa h GLN 54 Ca -0.01 -0.39 -0.06 0.00 0.06 0.00 0.00 58.65 58.25 1rqa h GLN 54 Cb 1.15 -0.06 -0.00 0.00 0.30 0.00 0.00 27.48 28.86 1rqa h GLN 54 CO 0.09 1.08 -0.13 0.28 -0.67 0.00 0.00 178.83 179.48 1rqa h VAL 55 N 0.92 1.32 -0.66 -0.54 2.07 -1.74 0.05 116.25 117.67 1rqa h VAL 55 Ca 0.14 -1.24 0.05 0.00 0.82 0.00 0.00 66.70 66.47 1rqa h VAL 55 Cb 0.69 1.74 -0.05 0.00 -1.52 0.00 0.00 31.29 32.14 1rqa h VAL 55 CO 0.05 0.37 0.38 0.11 0.02 0.00 0.00 177.57 178.50 1rqa h LYS 56 N 0.08 0.69 -0.41 1.57 1.79 -1.00 -0.08 116.57 119.21 1rqa h LYS 56 Ca 0.04 -0.04 -0.03 0.00 -2.18 0.00 0.00 60.65 58.43 1rqa h LYS 56 Cb 0.64 -0.16 -0.02 0.00 -1.58 0.00 0.00 32.23 31.12 1rqa h LYS 56 CO 0.04 0.46 0.12 0.78 -1.08 0.00 0.00 179.45 179.76 1rqa h GLY 57 N 0.71 0.63 1.79 3.86 0.00 -0.05 -2.92 103.07 107.10 1rqa h GLY 57 Ca 0.29 -0.32 -0.25 0.00 0.00 0.00 0.00 47.33 47.05 1rqa h GLY 57 CO -0.16 0.31 -1.13 0.84 0.00 0.00 0.00 176.54 176.39 1rqa h HIS 58 N 0.58 0.28 -0.92 5.60 -0.00 -0.00 -3.00 115.15 117.69 1rqa h HIS 58 Ca 0.14 -0.21 0.09 0.00 -0.00 0.00 0.00 60.37 60.39 1rqa h HIS 58 Cb 0.19 -0.01 -0.07 0.00 -0.00 0.00 0.00 27.41 27.51 1rqa h HIS 58 CO 0.01 1.16 0.57 0.78 -0.00 0.00 0.00 177.93 180.45 1rqa h GLY 59 N 2.18 1.43 1.25 5.26 0.00 -0.92 -1.20 103.07 111.07 1rqa h GLY 59 Ca -0.08 -0.40 -0.08 0.00 0.00 0.00 0.00 47.33 46.77 1rqa h GLY 59 CO 0.17 0.22 0.03 1.70 0.00 0.00 0.00 176.54 178.66 1rqa h LYS 60 N 0.98 0.92 -0.61 4.80 3.64 -1.37 -1.19 116.57 123.72 1rqa h LYS 60 Ca 0.42 -0.25 -0.07 0.00 -1.27 0.00 0.00 60.65 59.49 1rqa h LYS 60 Cb 0.30 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 1rqa h LYS 60 CO -0.22 0.89 0.12 0.87 -2.27 0.00 0.00 179.45 178.85 1rqa h LYS 61 N 0.85 1.00 -0.65 1.90 1.57 -1.24 -0.43 116.57 119.58 1rqa h LYS 61 Ca 0.16 -0.26 -0.08 0.00 -1.87 0.00 0.00 60.65 58.61 1rqa h LYS 61 Cb 0.46 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.62 1rqa h LYS 61 CO 0.02 0.93 0.09 0.28 -0.57 0.00 0.00 179.45 180.20 1rqa h VAL 62 N 0.91 1.26 -0.46 0.50 2.07 -1.04 -2.05 116.25 117.44 1rqa h VAL 62 Ca 0.19 -1.04 -0.09 0.00 0.82 0.00 0.00 66.70 66.58 1rqa h VAL 62 Cb 0.39 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1rqa h VAL 62 CO 0.01 0.39 -0.05 0.00 0.02 0.00 0.00 177.57 177.93 1rqa h ALA 63 N 1.09 0.62 -0.63 1.67 0.00 -0.76 -2.11 119.26 119.15 1rqa h ALA 63 Ca 0.20 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.74 1rqa h ALA 63 Cb 0.44 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 1rqa h ALA 63 CO 0.01 0.47 0.14 -0.44 0.00 0.00 0.00 179.25 179.43 1rqa h ASP 64 N 0.69 0.94 -0.77 0.00 3.32 -0.94 -1.30 116.42 118.36 1rqa h ASP 64 Ca 0.12 -0.19 -0.01 0.00 0.02 0.00 0.00 57.03 56.98 1rqa h ASP 64 Cb 0.58 -0.25 -0.04 0.00 0.22 0.00 0.00 39.33 39.84 1rqa h ASP 64 CO 0.03 0.92 0.46 0.00 -1.72 0.00 0.00 179.24 178.93 1rqa h ALA 65 N 1.20 0.99 -0.49 3.45 0.00 -1.10 -0.69 119.26 122.62 1rqa h ALA 65 Ca 0.20 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 1rqa h ALA 65 Cb 0.36 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1rqa h ALA 65 CO 0.00 0.46 -0.11 -0.07 0.00 0.00 0.00 179.25 179.53 1rqa h LEU 66 N 1.06 0.90 -0.58 0.00 3.38 -1.03 -0.09 115.31 118.94 1rqa h LEU 66 Ca 0.28 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.98 1rqa h LEU 66 Cb -0.03 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.44 1rqa h LEU 66 CO -0.05 1.02 0.37 0.74 0.09 0.00 0.00 178.44 180.61 1rqa h THR 67 N 0.81 1.12 -0.81 0.22 2.02 -0.90 -0.22 112.91 115.15 1rqa h THR 67 Ca 0.13 -0.26 -0.02 0.00 0.77 0.00 0.00 66.41 67.03 1rqa h THR 67 Cb 0.63 0.29 -0.04 0.00 -1.74 0.00 0.00 68.15 67.30 1rqa h THR 67 CO 0.04 0.14 0.42 -1.13 0.37 0.00 0.00 175.52 175.36 1rqa h ASN 68 N 0.76 1.03 -0.77 4.18 -1.24 -0.58 -1.52 115.58 117.44 1rqa h ASN 68 Ca 0.22 -0.12 -0.01 0.00 0.71 0.00 0.00 56.30 57.10 1rqa h ASN 68 Cb -0.04 -0.26 -0.04 0.00 0.73 0.00 0.00 38.32 38.70 1rqa h ASN 68 CO -0.07 0.86 0.43 0.00 -1.29 0.00 0.00 177.43 177.36 1rqa h ALA 69 N 1.22 1.28 -0.55 1.57 0.00 -0.33 -1.29 119.26 121.16 1rqa h ALA 69 Ca 0.28 -0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.97 1rqa h ALA 69 Cb 0.07 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1rqa h ALA 69 CO -0.04 0.58 -0.08 0.28 0.00 0.00 0.00 179.25 180.00 1rqa h VAL 70 N 1.09 1.27 0.00 0.00 2.07 -0.66 -2.09 116.25 117.93 1rqa h VAL 70 Ca 0.28 -1.23 -0.04 0.00 0.82 0.00 0.00 66.70 66.53 1rqa h VAL 70 Cb 0.02 0.94 -0.01 0.00 -1.52 0.00 0.00 31.29 30.73 1rqa h VAL 70 CO -0.04 0.44 -0.18 0.00 0.02 0.00 0.00 177.57 177.80 1rqa h ALA 71 N 0.94 1.59 -1.18 1.67 0.00 -0.70 -3.04 119.26 118.54 1rqa h ALA 71 Ca 0.15 -0.16 -0.60 0.00 0.00 0.00 0.00 54.91 54.29 1rqa h ALA 71 Cb 0.64 -0.03 -0.40 0.00 0.00 0.00 0.00 17.79 18.00 1rqa h ALA 71 CO 0.04 0.22 -0.46 0.72 0.00 0.00 0.00 179.25 179.78 1rqa n HIS 72 N -4.16 3.15 0.14 0.00 8.25 -0.54 -4.86 115.22 117.19 1rqa n HIS 72 Ca -0.02 -2.74 0.18 0.00 -0.26 0.00 0.00 57.72 54.87 1rqa n HIS 72 Cb 0.25 -0.37 0.76 0.00 1.12 0.00 0.00 29.99 31.75 1rqa n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1rqa h VAL 73 N 2.28 0.58 -0.01 1.59 3.04 -1.27 0.14 116.25 122.60 1rqa h VAL 73 Ca 0.37 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.06 1rqa h VAL 73 Cb 1.01 0.80 0.00 0.00 -2.01 0.00 0.00 31.29 31.09 1rqa h VAL 73 CO 0.93 0.00 -0.22 0.47 -1.01 0.00 0.00 177.57 177.75 1rqa n ASP 74 N -4.01 1.21 -2.72 3.17 8.00 -1.26 -4.32 116.55 116.63 1rqa n ASP 74 Ca 0.04 -1.07 -0.05 0.00 0.71 0.00 0.00 54.79 54.42 1rqa n ASP 74 Cb 0.42 0.13 0.06 0.00 -0.02 0.00 0.00 41.12 41.70 1rqa n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1rqa n ASP 75 N -0.41 0.74 -0.28 -2.24 2.03 0.46 -4.96 116.55 111.88 1rqa n ASP 75 Ca 0.13 -2.42 -0.02 0.00 0.52 0.00 0.00 54.79 53.01 1rqa n ASP 75 Cb 0.36 -0.18 0.10 0.00 -0.72 0.00 0.00 41.12 40.68 1rqa n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1rqa h MET 76 N 2.56 0.89 -0.28 -0.67 2.86 -1.65 -1.18 114.93 117.46 1rqa h MET 76 Ca -0.17 -0.05 0.08 0.00 -2.06 0.00 0.00 59.70 57.50 1rqa h MET 76 Cb 1.24 -0.20 -0.01 0.00 0.06 0.00 0.00 31.60 32.68 1rqa h MET 76 CO 0.26 0.59 0.21 -1.35 1.06 0.00 0.00 176.91 177.68 1rqa h PRO 77 N 0.92 0.00 0.00 -0.22 0.11 -1.93 0.72 132.00 131.61 1rqa h PRO 77 Ca 0.32 0.00 -0.35 0.00 0.11 0.00 0.00 66.00 66.08 1rqa h PRO 77 Cb 0.07 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 31.11 1rqa h PRO 77 CO -0.13 0.00 -2.17 0.09 -0.21 0.00 0.00 178.00 175.58 1rqa n ASN 78 N -4.38 0.40 0.02 -2.05 3.02 -1.00 -3.67 115.26 107.60 1rqa n ASN 78 Ca 0.04 0.13 -0.10 0.00 -0.03 0.00 0.00 54.58 54.61 1rqa n ASN 78 Cb 0.37 0.57 0.03 0.00 -0.61 0.00 0.00 39.78 40.14 1rqa n ASN 78 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1rqa h ALA 79 N 0.94 0.63 -0.57 5.41 0.00 -0.86 -2.85 119.26 121.96 1rqa h ALA 79 Ca -0.46 -0.55 -0.20 0.00 0.00 0.00 0.00 54.91 53.69 1rqa h ALA 79 Cb 2.16 -0.07 -0.12 0.00 0.00 0.00 0.00 17.79 19.76 1rqa h ALA 79 CO 0.04 0.71 0.26 1.28 0.00 0.00 0.00 179.25 181.54 1rqa n LEU 80 N -3.92 5.08 -0.07 0.00 4.77 0.21 -4.63 117.00 118.45 1rqa n LEU 80 Ca -0.04 -2.65 -0.09 0.00 -0.03 0.00 0.00 56.01 53.20 1rqa n LEU 80 Cb 0.65 -0.69 -0.02 0.00 -2.33 0.00 0.00 43.42 41.03 1rqa n LEU 80 CO 0.48 0.72 0.98 -1.28 -1.33 0.00 0.00 177.39 176.97 1rqa h SER 81 N 1.67 0.30 -0.13 -1.43 0.87 -1.57 0.25 113.55 113.50 1rqa h SER 81 Ca 0.25 -0.01 -0.12 0.00 -1.23 0.00 0.00 61.79 60.68 1rqa h SER 81 Cb 1.98 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 63.86 1rqa h SER 81 CO 0.59 0.22 -0.32 0.00 -0.53 0.00 0.00 176.83 176.79 1rqa h ALA 82 N 1.11 0.89 -0.14 6.23 0.00 -1.85 -2.60 119.26 122.90 1rqa h ALA 82 Ca 0.10 -0.40 -0.11 0.00 0.00 0.00 0.00 54.91 54.50 1rqa h ALA 82 Cb -0.03 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1rqa h ALA 82 CO -0.03 0.63 -0.40 -0.07 0.00 0.00 0.00 179.25 179.38 1rqa h LEU 83 N 0.53 0.33 -0.45 0.00 3.38 -1.79 -2.12 115.31 115.20 1rqa h LEU 83 Ca 0.06 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 1rqa h LEU 83 Cb 0.82 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 1rqa h LEU 83 CO 0.07 0.70 0.22 -1.28 0.09 0.00 0.00 178.44 178.24 1rqa h SER 84 N 0.26 0.58 -0.54 -0.43 0.87 -0.73 -0.97 113.55 112.59 1rqa h SER 84 Ca 0.02 -0.12 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 1rqa h SER 84 Cb 0.83 -0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 62.61 1rqa h SER 84 CO 0.07 0.53 0.34 0.44 -0.53 0.00 0.00 176.83 177.68 1rqa h ASP 85 N 0.58 0.64 0.38 6.23 3.32 -1.27 -1.61 116.42 124.69 1rqa h ASP 85 Ca 0.15 -0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.15 1rqa h ASP 85 Cb 0.10 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.48 1rqa h ASP 85 CO -0.02 0.49 -0.28 0.25 -1.72 0.00 0.00 179.24 177.96 1rqa h LEU 86 N 0.73 -0.73 -0.22 1.55 6.46 -1.22 -0.11 115.31 121.76 1rqa h LEU 86 Ca 0.20 0.05 -0.10 0.00 -0.12 0.00 0.00 57.88 57.91 1rqa h LEU 86 Cb -0.04 0.23 -0.00 0.00 -0.73 0.00 0.00 40.66 40.12 1rqa h LEU 86 CO -0.04 -0.43 -0.24 0.45 -0.62 0.00 0.00 178.44 177.57 1rqa h HIS 87 N -0.65 0.66 0.05 1.25 3.86 -1.13 0.48 115.15 119.66 1rqa h HIS 87 Ca -0.03 -0.20 -0.27 0.00 -1.16 0.00 0.00 60.37 58.70 1rqa h HIS 87 Cb 0.56 -0.14 -0.03 0.00 1.06 0.00 0.00 27.41 28.87 1rqa h HIS 87 CO -0.13 0.90 -1.43 0.00 0.86 0.00 0.00 177.93 178.13 1rqa h ALA 88 N 0.65 0.45 0.00 2.45 0.00 -1.32 -0.09 119.26 121.41 1rqa h ALA 88 Ca 0.03 -1.16 -0.14 0.00 0.00 0.00 0.00 54.91 53.64 1rqa h ALA 88 Cb 0.79 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.77 1rqa h ALA 88 CO 0.06 1.31 -1.64 0.72 0.00 0.00 0.00 179.25 179.70 1rqa n HIS 89 N -3.30 0.00 -0.12 0.00 8.25 -0.08 -4.04 115.22 115.93 1rqa n HIS 89 Ca -0.12 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.14 1rqa n HIS 89 Cb 1.01 -0.43 -0.12 0.00 1.12 0.00 0.00 29.99 31.57 1rqa n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1rqa n LYS 90 N -2.25 0.65 -0.02 -0.41 4.81 -0.85 -4.59 118.16 115.49 1rqa n LYS 90 Ca -0.13 0.18 -0.08 0.00 -0.87 0.00 0.00 58.31 57.41 1rqa n LYS 90 Cb 0.70 -1.53 -0.14 0.00 0.02 0.00 0.00 35.03 34.08 1rqa n LYS 90 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 1rqa n LEU 91 N -3.45 0.79 -3.57 3.14 4.77 0.10 -5.00 117.00 113.79 1rqa n LEU 91 Ca -0.47 0.38 -0.26 0.00 -0.03 0.00 0.00 56.01 55.63 1rqa n LEU 91 Cb 0.97 0.19 0.05 0.00 -2.33 0.00 0.00 43.42 42.30 1rqa n LEU 91 CO 0.23 0.37 -0.05 0.54 -1.33 0.00 0.00 177.39 177.15 1rqa n ARG 92 N -3.00 -1.85 -2.80 3.23 1.74 -0.10 -4.92 116.66 108.96 1rqa n ARG 92 Ca -0.17 0.58 -0.42 0.00 -0.77 0.00 0.00 57.85 57.07 1rqa n ARG 92 Cb 1.03 -4.68 -0.03 0.00 -1.02 0.00 0.00 32.46 27.76 1rqa n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1rqa s VAL 93 N -3.47 4.80 0.24 1.55 1.01 -0.85 -5.01 120.40 118.67 1rqa s VAL 93 Ca 0.42 1.78 -0.31 0.00 0.00 0.00 0.00 61.98 63.87 1rqa s VAL 93 Cb -0.12 -4.20 -0.13 0.00 0.00 0.00 0.00 36.38 31.93 1rqa s VAL 93 CO 0.83 -0.05 1.57 -0.67 0.00 0.00 0.00 175.10 176.77 1rqa n ASP 94 N 5.67 3.47 -0.19 3.32 -0.08 -1.26 -4.88 116.55 122.60 1rqa n ASP 94 Ca 0.07 1.12 0.26 0.00 -1.51 0.00 0.00 54.79 54.73 1rqa n ASP 94 Cb 0.48 -1.52 0.67 0.00 2.34 0.00 0.00 41.12 43.09 1rqa n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1rqa h PRO 95 N 5.23 0.09 -0.22 -0.67 0.11 -1.97 -1.80 132.00 132.77 1rqa h PRO 95 Ca -0.45 -0.01 0.03 0.00 0.11 0.00 0.00 66.00 65.68 1rqa h PRO 95 Cb 1.24 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 1rqa h PRO 95 CO 0.83 0.06 0.15 -0.39 -0.21 0.00 0.00 178.00 178.44 1rqa h VAL 96 N 0.09 0.98 0.00 3.15 -1.51 -2.03 -1.80 116.25 115.14 1rqa h VAL 96 Ca 0.43 -0.06 -0.02 0.00 -1.23 0.00 0.00 66.70 65.82 1rqa h VAL 96 Cb 1.56 0.80 -0.00 0.00 -2.13 0.00 0.00 31.29 31.52 1rqa h VAL 96 CO -0.05 0.03 -0.11 0.78 -1.23 0.00 0.00 177.57 176.99 1rqa h ASN 97 N 0.17 0.00 -0.08 4.19 4.21 -1.68 -2.25 115.58 120.13 1rqa h ASN 97 Ca 0.09 0.00 -0.12 0.00 1.21 0.00 0.00 56.30 57.48 1rqa h ASN 97 Cb 0.16 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.35 1rqa h ASN 97 CO -0.02 0.11 -0.33 -0.26 -1.29 0.00 0.00 177.43 175.64 1rqa h PHE 98 N 0.00 0.66 -0.61 1.19 -1.00 -1.50 -2.10 116.94 113.59 1rqa h PHE 98 Ca -0.00 -0.17 -0.00 0.00 2.81 0.00 0.00 57.97 60.61 1rqa h PHE 98 Cb 0.23 -0.15 -0.03 0.00 3.61 0.00 0.00 35.95 39.61 1rqa h PHE 98 CO 0.00 0.83 0.38 0.87 -1.61 0.00 0.00 178.31 178.78 1rqa h LYS 99 N 0.49 0.82 -0.02 1.51 1.57 -1.48 0.18 116.57 119.63 1rqa h LYS 99 Ca 0.06 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1rqa h LYS 99 Cb 0.81 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1rqa h LYS 99 CO 0.07 0.57 -0.05 -0.07 -0.57 0.00 0.00 179.45 179.39 1rqa h LEU 100 N 0.84 0.08 -0.64 2.94 3.38 -1.34 -0.11 115.31 120.45 1rqa h LEU 100 Ca 0.22 -0.60 0.02 0.00 0.09 0.00 0.00 57.88 57.61 1rqa h LEU 100 Cb -0.05 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 1rqa h LEU 100 CO -0.04 0.66 0.41 0.25 0.09 0.00 0.00 178.44 179.81 1rqa h LEU 101 N -0.50 0.68 -0.62 1.67 5.85 -1.32 -1.32 115.31 119.75 1rqa h LEU 101 Ca -0.00 -0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.77 1rqa h LEU 101 Cb 0.65 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 41.48 1rqa h LEU 101 CO 0.01 0.48 0.34 0.28 -0.34 0.00 0.00 178.44 179.21 1rqa h SER 102 N 0.81 0.51 -0.69 1.25 0.02 -0.56 -0.84 113.55 114.05 1rqa h SER 102 Ca 0.25 0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 61.19 1rqa h SER 102 Cb -0.02 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.42 1rqa h SER 102 CO -0.09 0.33 0.28 -0.74 -1.14 0.00 0.00 176.83 175.48 1rqa h HIS 103 N 0.64 1.04 -0.18 3.45 -0.00 -0.67 -1.60 115.15 117.85 1rqa h HIS 103 Ca 0.28 -0.07 -0.09 0.00 -0.00 0.00 0.00 60.37 60.48 1rqa h HIS 103 Cb 0.16 -0.31 -0.01 0.00 -0.00 0.00 0.00 27.41 27.24 1rqa h HIS 103 CO -0.08 0.80 -0.30 0.00 -0.00 0.00 0.00 177.93 178.35 1rqa h LEU 105 N 0.30 0.70 -0.86 0.00 3.38 -1.06 -0.80 115.31 116.98 1rqa h LEU 105 Ca 0.04 -0.28 0.00 0.00 0.09 0.00 0.00 57.88 57.73 1rqa h LEU 105 Cb 0.69 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 41.21 1rqa h LEU 105 CO 0.05 0.81 0.54 -0.07 0.09 0.00 0.00 178.44 179.86 1rqa h LEU 106 N 0.57 1.02 -0.95 1.67 3.38 -0.83 -0.30 115.31 119.87 1rqa h LEU 106 Ca 0.13 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1rqa h LEU 106 Cb 0.43 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.88 1rqa h LEU 106 CO 0.01 0.77 0.42 0.58 0.09 0.00 0.00 178.44 180.31 1rqa h VAL 107 N 1.18 1.25 -0.38 1.22 2.07 -0.97 -0.87 116.25 119.74 1rqa h VAL 107 Ca 0.31 -0.66 -0.07 0.00 0.82 0.00 0.00 66.70 67.10 1rqa h VAL 107 Cb -0.08 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 29.84 1rqa h VAL 107 CO -0.06 0.29 -0.05 0.74 0.02 0.00 0.00 177.57 178.51 1rqa h THR 108 N 1.16 1.27 -0.29 2.57 2.02 -0.30 -1.87 112.91 117.47 1rqa h THR 108 Ca 0.29 -1.09 -0.09 0.00 0.77 0.00 0.00 66.41 66.28 1rqa h THR 108 Cb 0.07 1.20 -0.01 0.00 -1.74 0.00 0.00 68.15 67.67 1rqa h THR 108 CO -0.04 0.36 -0.22 -0.07 0.37 0.00 0.00 175.52 175.93 1rqa h LEU 109 N 0.52 0.55 -0.96 2.58 3.38 -0.95 -2.57 115.31 117.85 1rqa h LEU 109 Ca 0.10 -0.18 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1rqa h LEU 109 Cb 0.54 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 1rqa h LEU 109 CO 0.03 0.77 0.10 0.00 0.09 0.00 0.00 178.44 179.42 1rqa h ALA 110 N 1.28 1.15 0.00 1.53 0.00 -0.88 0.16 119.26 122.49 1rqa h ALA 110 Ca 0.08 -0.23 -0.15 0.00 0.00 0.00 0.00 54.91 54.61 1rqa h ALA 110 Cb 0.65 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1rqa h ALA 110 CO 0.05 0.57 -0.73 0.00 0.00 0.00 0.00 179.25 179.14 1rqa h ALA 111 N 1.29 0.65 0.00 0.00 0.00 -1.19 -3.33 119.26 116.68 1rqa h ALA 111 Ca 0.17 -0.66 -0.18 0.00 0.00 0.00 0.00 54.91 54.24 1rqa h ALA 111 Cb 0.35 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 1rqa h ALA 111 CO 0.01 0.91 -1.92 0.72 0.00 0.00 0.00 179.25 178.97 1rqa n HIS 112 N -3.45 0.35 -3.10 0.00 -0.00 -0.98 -4.71 115.22 103.33 1rqa n HIS 112 Ca 0.00 0.12 -0.29 0.00 -0.00 0.00 0.00 57.72 57.55 1rqa n HIS 112 Cb 0.77 -0.88 -0.05 0.00 -0.00 0.00 0.00 29.99 29.83 1rqa n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1rqa n LEU 113 N -2.65 4.57 -0.25 2.41 4.32 0.53 -4.91 117.00 121.02 1rqa n LEU 113 Ca -0.16 -5.55 -0.00 0.00 -0.02 0.00 0.00 56.01 50.28 1rqa n LEU 113 Cb 0.86 -0.69 0.12 0.00 -1.62 0.00 0.00 43.42 42.09 1rqa n LEU 113 CO 0.44 2.18 1.11 1.55 -1.22 0.00 0.00 177.39 181.44 1rqa h PRO 114 N 3.68 0.70 0.00 3.23 0.13 -1.80 -1.50 132.00 136.44 1rqa h PRO 114 Ca 0.19 -0.04 -0.18 0.00 -0.87 0.00 0.00 66.00 65.10 1rqa h PRO 114 Cb 0.55 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 31.51 1rqa h PRO 114 CO 0.89 0.46 -0.84 0.00 -0.23 0.00 0.00 178.00 178.28 1rqa h ALA 115 N 1.38 0.60 0.07 -0.56 0.00 -1.94 -3.31 119.26 115.51 1rqa h ALA 115 Ca 0.33 -0.74 -0.27 0.00 0.00 0.00 0.00 54.91 54.22 1rqa h ALA 115 Cb 0.23 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1rqa h ALA 115 CO -0.20 0.99 -1.38 0.93 0.00 0.00 0.00 179.25 179.59 1rqa h GLU 116 N 0.04 0.15 -3.74 0.00 4.39 -1.85 -3.41 114.58 110.16 1rqa h GLU 116 Ca -0.02 -0.26 -0.59 0.00 0.34 0.00 0.00 59.36 58.83 1rqa h GLU 116 Cb 1.47 0.10 0.02 0.00 -0.10 0.00 0.00 28.75 30.23 1rqa h GLU 116 CO 0.12 1.01 2.93 0.34 -1.16 0.00 0.00 179.01 182.24 1rqa n PHE 117 N -3.38 2.22 -2.04 4.33 7.35 -0.61 -4.77 117.46 120.56 1rqa n PHE 117 Ca -0.11 -2.40 -0.28 0.00 -0.76 0.00 0.00 57.45 53.90 1rqa n PHE 117 Cb 1.01 -2.06 0.06 0.00 0.35 0.00 0.00 39.48 38.85 1rqa n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1rqa s THR 118 N 3.51 2.71 0.21 -2.13 -4.23 -1.26 -4.80 115.64 109.65 1rqa s THR 118 Ca 0.52 0.07 -0.09 0.00 -1.18 0.00 0.00 61.69 61.01 1rqa s THR 118 Cb 0.14 -3.20 0.17 0.00 1.34 0.00 0.00 72.50 70.95 1rqa s THR 118 CO -0.01 -0.24 1.70 -0.65 -0.54 0.00 0.00 174.62 174.88 1rqa h PRO 119 N -0.71 0.25 -0.49 3.99 0.11 -1.99 -0.62 132.00 132.54 1rqa h PRO 119 Ca -0.45 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 1rqa h PRO 119 Cb 1.30 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 1rqa h PRO 119 CO 0.63 0.17 0.24 0.00 -0.21 0.00 0.00 178.00 178.83 1rqa h ALA 120 N 1.49 0.63 -0.58 -0.75 0.00 -1.96 0.91 119.26 119.00 1rqa h ALA 120 Ca 0.32 -0.12 -0.10 0.00 0.00 0.00 0.00 54.91 55.01 1rqa h ALA 120 Cb 0.48 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1rqa h ALA 120 CO -0.41 0.19 -0.03 0.28 0.00 0.00 0.00 179.25 179.27 1rqa h VAL 121 N 0.64 1.27 -0.82 0.00 2.07 -1.82 -1.28 116.25 116.32 1rqa h VAL 121 Ca 0.17 -1.19 0.01 0.00 0.82 0.00 0.00 66.70 66.51 1rqa h VAL 121 Cb 0.12 0.87 -0.04 0.00 -1.52 0.00 0.00 31.29 30.72 1rqa h VAL 121 CO -0.02 0.43 0.54 -0.74 0.02 0.00 0.00 177.57 177.79 1rqa h HIS 122 N 0.93 1.04 -0.33 1.57 6.17 -0.77 -1.00 115.15 122.75 1rqa h HIS 122 Ca 0.16 0.02 -0.02 0.00 0.71 0.00 0.00 60.37 61.24 1rqa h HIS 122 Cb 0.60 -0.35 -0.01 0.00 2.52 0.00 0.00 27.41 30.16 1rqa h HIS 122 CO 0.04 0.66 0.14 0.00 0.71 0.00 0.00 177.93 179.49 1rqa h ALA 123 N 1.29 0.43 -0.43 5.26 0.00 -0.38 -2.03 119.26 123.41 1rqa h ALA 123 Ca 0.30 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1rqa h ALA 123 Cb -0.12 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1rqa h ALA 123 CO -0.06 0.02 0.22 0.77 0.00 0.00 0.00 179.25 180.19 1rqa h SER 124 N 0.40 0.56 -0.54 0.00 0.02 -0.91 -1.96 113.55 111.12 1rqa h SER 124 Ca 0.11 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 60.93 1rqa h SER 124 Cb 0.16 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 62.53 1rqa h SER 124 CO -0.01 0.52 0.29 -0.07 -1.14 0.00 0.00 176.83 176.42 1rqa h LEU 125 N 0.56 0.70 -0.25 5.07 3.38 -1.15 0.25 115.31 123.88 1rqa h LEU 125 Ca 0.15 -0.06 -0.10 0.00 0.09 0.00 0.00 57.88 57.96 1rqa h LEU 125 Cb 0.10 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 1rqa h LEU 125 CO -0.02 0.58 -0.24 -0.78 0.09 0.00 0.00 178.44 178.07 1rqa h ASP 126 N 0.79 0.64 -0.45 -0.43 3.58 -1.11 -0.57 116.42 118.87 1rqa h ASP 126 Ca 0.20 -0.47 -0.09 0.00 0.42 0.00 0.00 57.03 57.09 1rqa h ASP 126 Cb 0.05 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 40.90 1rqa h ASP 126 CO -0.03 0.98 -0.02 0.11 -2.88 0.00 0.00 179.24 177.40 1rqa h LYS 127 N 0.31 0.88 -0.02 0.28 1.57 -0.68 -1.33 116.57 117.58 1rqa h LYS 127 Ca 0.04 -0.26 -0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1rqa h LYS 127 Cb 0.80 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 33.02 1rqa h LYS 127 CO 0.06 0.89 0.01 0.35 -0.57 0.00 0.00 179.45 180.19 1rqa h PHE 128 N 0.81 0.03 -0.58 -1.35 3.57 -0.83 -0.24 116.94 118.35 1rqa h PHE 128 Ca 0.15 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.66 1rqa h PHE 128 Cb 0.52 -0.01 -0.03 0.00 2.79 0.00 0.00 35.95 39.22 1rqa h PHE 128 CO 0.03 0.16 0.38 -0.07 -2.23 0.00 0.00 178.31 176.59 1rqa h LEU 129 N -0.11 0.64 -0.54 0.59 3.38 -0.95 0.66 115.31 118.97 1rqa h LEU 129 Ca 0.01 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1rqa h LEU 129 Cb 0.15 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 1rqa h LEU 129 CO -0.00 0.46 -0.03 0.00 0.09 0.00 0.00 178.44 178.96 1rqa h ALA 130 N 1.65 0.73 -0.65 1.53 0.00 -0.83 -0.55 119.26 121.13 1rqa h ALA 130 Ca 0.22 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.75 1rqa h ALA 130 Cb -0.04 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1rqa h ALA 130 CO -0.05 0.58 0.13 0.77 0.00 0.00 0.00 179.25 180.68 1rqa h SER 131 N 0.85 1.02 -0.47 0.00 0.02 -0.09 -0.95 113.55 113.92 1rqa h SER 131 Ca 0.15 -0.25 -0.05 0.00 -0.84 0.00 0.00 61.79 60.79 1rqa h SER 131 Cb 0.57 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.83 1rqa h SER 131 CO 0.03 1.01 0.08 0.58 -1.14 0.00 0.00 176.83 177.39 1rqa h VAL 132 N 0.99 1.25 -0.85 2.27 2.07 -0.59 -2.42 116.25 118.96 1rqa h VAL 132 Ca 0.20 -0.90 -0.02 0.00 0.82 0.00 0.00 66.70 66.80 1rqa h VAL 132 Cb 0.41 0.93 -0.04 0.00 -1.52 0.00 0.00 31.29 31.07 1rqa h VAL 132 CO 0.01 0.32 0.47 0.28 0.02 0.00 0.00 177.57 178.66 1rqa h SER 133 N 0.64 1.07 -0.63 0.57 0.02 -0.91 -2.14 113.55 112.17 1rqa h SER 133 Ca 0.14 -0.10 0.03 0.00 -0.84 0.00 0.00 61.79 61.02 1rqa h SER 133 Cb 0.38 -0.27 -0.04 0.00 0.14 0.00 0.00 62.40 62.61 1rqa h SER 133 CO 0.01 0.86 0.39 0.74 -1.14 0.00 0.00 176.83 177.69 1rqa h THR 134 N 1.19 1.09 -0.48 -2.27 2.02 -1.00 -2.05 112.91 111.41 1rqa h THR 134 Ca 0.30 -0.27 -0.06 0.00 0.77 0.00 0.00 66.41 67.15 1rqa h THR 134 Cb 0.03 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 66.67 1rqa h THR 134 CO -0.05 0.14 0.07 0.58 0.37 0.00 0.00 175.52 176.63 1rqa h VAL 135 N 0.78 1.25 0.00 3.16 2.07 -1.17 -1.92 116.25 120.42 1rqa h VAL 135 Ca 0.25 -0.94 0.00 0.00 0.82 0.00 0.00 66.70 66.83 1rqa h VAL 135 Cb 0.01 0.93 0.00 0.00 -1.52 0.00 0.00 31.29 30.71 1rqa h VAL 135 CO -0.10 0.33 0.00 0.18 0.02 0.00 0.00 177.57 178.00 1rqa n LEU 136 N -4.42 0.68 -0.50 2.57 4.77 -0.83 -2.13 117.00 117.13 1rqa n LEU 136 Ca 0.01 0.63 0.07 0.00 -0.03 0.00 0.00 56.01 56.68 1rqa n LEU 136 Cb 0.26 -0.49 0.05 0.00 -2.33 0.00 0.00 43.42 40.91 1rqa n LEU 136 CO 0.41 -0.42 0.42 1.07 -1.33 0.00 0.00 177.39 177.54 1rqa n THR 137 N -2.20 0.00 0.07 -5.08 5.66 -0.79 -3.46 114.28 108.47 1rqa n THR 137 Ca 0.03 -0.47 -0.01 0.00 -3.05 0.00 0.00 64.05 60.54 1rqa n THR 137 Cb 0.29 1.26 0.25 0.00 -1.55 0.00 0.00 70.33 70.59 1rqa n THR 137 CO 0.00 0.00 0.00 0.77 -3.05 0.00 0.00 175.07 172.79 1rqa h SER 138 N 2.47 0.33 -1.57 1.09 4.64 -0.81 -3.04 113.55 116.67 1rqa h SER 138 Ca 0.00 -0.11 -0.72 0.00 -0.47 0.00 0.00 61.79 60.49 1rqa h SER 138 Cb 0.55 -0.09 -0.27 0.00 -0.31 0.00 0.00 62.40 62.27 1rqa h SER 138 CO 0.00 0.61 0.97 0.29 -0.87 0.00 0.00 176.83 177.83 1rqa n LYS 139 N -4.12 2.71 0.00 4.77 5.02 -1.26 -4.75 118.16 120.52 1rqa n LYS 139 Ca -0.01 -3.38 0.08 0.00 -2.02 0.00 0.00 58.31 52.98 1rqa n LYS 139 Cb 0.40 -2.27 0.45 0.00 -0.02 0.00 0.00 35.03 33.59 1rqa n LYS 139 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1rqa n TYR 140 N -0.65 0.00 -0.66 2.13 4.01 -1.15 -4.69 117.16 116.15 1rqa n TYR 140 Ca 0.57 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 58.31 1rqa n TYR 140 Cb 0.41 -0.19 0.00 0.00 -0.31 0.00 0.00 39.34 39.25 1rqa n TYR 140 CO 0.00 0.00 0.00 2.89 -0.46 0.00 0.00 176.86 179.29