#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rqa n LEU 2 N 0.00 3.16 -4.91 6.55 4.77 -1.26 -4.97 117.00 120.34 1rqa n LEU 2 Ca 0.00 0.39 -0.27 0.00 -0.03 0.00 0.00 56.01 56.10 1rqa n LEU 2 Cb 0.00 -1.48 0.02 0.00 -2.33 0.00 0.00 43.42 39.63 1rqa n LEU 2 CO 0.00 -0.54 0.53 -0.94 -1.33 0.00 0.00 177.39 175.11 1rqa s SER 3 N 7.30 5.86 0.29 -1.43 1.04 -1.26 -4.89 113.70 120.61 1rqa s SER 3 Ca 1.01 0.86 0.01 0.00 0.48 0.00 0.00 55.95 58.30 1rqa s SER 3 Cb -0.48 -1.95 0.54 0.00 0.10 0.00 0.00 66.02 64.23 1rqa s SER 3 CO 0.40 -0.90 1.87 -0.65 0.98 0.00 0.00 173.24 174.94 1rqa h PRO 4 N -0.08 0.98 -0.11 4.02 0.11 -1.98 0.52 132.00 135.47 1rqa h PRO 4 Ca -0.46 -0.06 0.04 0.00 0.11 0.00 0.00 66.00 65.63 1rqa h PRO 4 Cb 1.23 -0.22 -0.04 0.00 0.11 0.00 0.00 31.00 32.08 1rqa h PRO 4 CO 0.61 0.65 -0.14 0.00 -0.21 0.00 0.00 178.00 178.91 1rqa h ALA 5 N 1.52 -0.08 -0.35 -0.75 0.00 -1.99 -0.02 119.26 117.59 1rqa h ALA 5 Ca 0.45 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.43 1rqa h ALA 5 Cb 0.36 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.40 1rqa h ALA 5 CO -0.20 -0.60 0.15 -0.44 0.00 0.00 0.00 179.25 178.15 1rqa h ASP 6 N -0.19 0.19 -0.76 0.00 3.32 -1.61 -1.55 116.42 115.83 1rqa h ASP 6 Ca 0.08 0.03 0.08 0.00 0.02 0.00 0.00 57.03 57.24 1rqa h ASP 6 Cb 0.31 -0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.81 1rqa h ASP 6 CO -0.22 0.15 0.50 0.11 -1.72 0.00 0.00 179.24 178.06 1rqa h LYS 7 N 0.31 0.73 -0.24 3.56 1.57 -0.62 -0.12 116.57 121.77 1rqa h LYS 7 Ca 0.15 -0.04 -0.10 0.00 -1.87 0.00 0.00 60.65 58.79 1rqa h LYS 7 Cb 0.10 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 1rqa h LYS 7 CO -0.13 0.49 -0.23 1.15 -0.57 0.00 0.00 179.45 180.16 1rqa h THR 8 N 0.76 1.32 -0.32 -0.16 2.02 -0.29 -1.60 112.91 114.63 1rqa h THR 8 Ca 0.34 -1.39 0.01 0.00 0.77 0.00 0.00 66.41 66.14 1rqa h THR 8 Cb 0.34 1.68 -0.02 0.00 -1.74 0.00 0.00 68.15 68.41 1rqa h THR 8 CO -0.12 0.43 0.20 0.78 0.37 0.00 0.00 175.52 177.18 1rqa h ASN 9 N 0.28 0.33 -0.18 4.18 2.35 -0.44 -1.55 115.58 120.55 1rqa h ASN 9 Ca 0.04 -0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1rqa h ASN 9 Cb 0.78 -0.07 -0.01 0.00 0.05 0.00 0.00 38.32 39.07 1rqa h ASN 9 CO 0.06 0.24 0.10 0.58 -1.65 0.00 0.00 177.43 176.76 1rqa h VAL 10 N 0.40 1.08 -0.67 2.81 2.07 -0.99 0.96 116.25 121.91 1rqa h VAL 10 Ca 0.12 -0.20 0.08 0.00 0.82 0.00 0.00 66.70 67.52 1rqa h VAL 10 Cb -0.02 0.90 -0.06 0.00 -1.52 0.00 0.00 31.29 30.59 1rqa h VAL 10 CO -0.05 0.08 0.33 0.11 0.02 0.00 0.00 177.57 178.06 1rqa h LYS 11 N 0.20 0.57 0.72 1.57 1.57 -1.19 0.26 116.57 120.27 1rqa h LYS 11 Ca 0.06 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.77 1rqa h LYS 11 Cb 0.03 -0.13 0.01 0.00 0.08 0.00 0.00 32.23 32.22 1rqa h LYS 11 CO -0.01 0.38 -0.35 0.00 -0.57 0.00 0.00 179.45 178.90 1rqa h ALA 12 N 1.39 -0.97 -0.21 3.86 0.00 -0.60 0.11 119.26 122.84 1rqa h ALA 12 Ca 0.32 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 55.06 1rqa h ALA 12 Cb 0.30 0.38 -0.05 0.00 0.00 0.00 0.00 17.79 18.41 1rqa h ALA 12 CO -0.24 -1.02 -0.13 0.00 0.00 0.00 0.00 179.25 177.86 1rqa h ALA 13 N -0.77 0.03 -0.62 0.00 0.00 -0.59 -0.64 119.26 116.67 1rqa h ALA 13 Ca -0.10 0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1rqa h ALA 13 Cb 0.76 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.82 1rqa h ALA 13 CO 0.16 -0.55 0.15 2.35 0.00 0.00 0.00 179.25 181.36 1rqa h TRP 14 N -0.12 1.04 -0.97 0.00 2.91 -0.42 -0.35 115.95 118.04 1rqa h TRP 14 Ca 0.12 -0.12 0.17 0.00 1.13 0.00 0.00 58.89 60.19 1rqa h TRP 14 Cb 0.30 -0.29 -0.10 0.00 -0.51 0.00 0.00 29.16 28.55 1rqa h TRP 14 CO -0.29 0.87 0.57 0.78 -1.03 0.00 0.00 178.44 179.34 1rqa h GLY 15 N 0.91 1.68 1.96 2.65 0.00 -0.21 -0.66 103.07 109.39 1rqa h GLY 15 Ca 0.19 -0.34 -0.08 0.00 0.00 0.00 0.00 47.33 47.11 1rqa h GLY 15 CO 0.00 -0.04 -0.35 0.50 0.00 0.00 0.00 176.54 176.65 1rqa h LYS 16 N 0.75 0.05 -0.37 4.80 1.79 0.48 -2.40 116.57 121.66 1rqa h LYS 16 Ca 0.54 -0.02 -0.10 0.00 -2.18 0.00 0.00 60.65 58.89 1rqa h LYS 16 Cb 0.81 -0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.44 1rqa h LYS 16 CO -0.37 0.40 -0.19 0.28 -1.08 0.00 0.00 179.45 178.49 1rqa h VAL 17 N 0.05 1.26 0.00 0.50 2.07 -0.56 -3.46 116.25 116.11 1rqa h VAL 17 Ca 0.00 -1.26 0.00 0.00 0.82 0.00 0.00 66.70 66.26 1rqa h VAL 17 Cb 0.65 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1rqa h VAL 17 CO 0.05 0.42 0.00 0.61 0.02 0.00 0.00 177.57 178.67 1rqa n GLY 18 N -0.34 2.71 0.00 2.17 0.00 -0.86 -0.75 105.19 108.12 1rqa n GLY 18 Ca 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 46.02 46.07 1rqa n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rqa n ALA 19 N 8.18 2.32 1.18 4.61 0.00 -1.26 -2.84 120.51 132.69 1rqa n ALA 19 Ca 0.00 -0.14 0.14 0.00 0.00 0.00 0.00 53.44 53.44 1rqa n ALA 19 Cb 0.00 -1.37 0.57 0.00 0.00 0.00 0.00 19.45 18.65 1rqa n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1rqa n HIS 20 N -1.04 0.00 -0.26 0.00 8.25 0.07 -4.47 115.22 117.78 1rqa n HIS 20 Ca 0.16 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.69 1rqa n HIS 20 Cb 0.09 -0.33 0.18 0.00 1.12 0.00 0.00 29.99 31.05 1rqa n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1rqa h ALA 21 N 3.24 0.89 -0.48 -1.41 0.00 -1.59 0.52 119.26 120.43 1rqa h ALA 21 Ca 0.00 0.22 0.06 0.00 0.00 0.00 0.00 54.91 55.19 1rqa h ALA 21 Cb 0.43 0.35 -0.05 0.00 0.00 0.00 0.00 17.79 18.52 1rqa h ALA 21 CO 0.00 -0.41 0.18 0.78 0.00 0.00 0.00 179.25 179.80 1rqa h GLY 22 N 0.16 0.64 1.01 0.00 0.00 -1.86 0.28 103.07 103.30 1rqa h GLY 22 Ca 0.43 -0.11 0.00 0.00 0.00 0.00 0.00 47.33 47.65 1rqa h GLY 22 CO -0.62 0.03 0.50 0.83 0.00 0.00 0.00 176.54 177.29 1rqa h GLU 23 N 0.37 1.08 -0.07 4.80 5.08 -1.24 -2.43 114.58 122.16 1rqa h GLU 23 Ca 0.22 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.38 1rqa h GLU 23 Cb 0.21 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 1rqa h GLU 23 CO -0.22 0.74 -0.52 1.88 -1.00 0.00 0.00 179.01 179.90 1rqa h TYR 24 N 1.09 0.24 -0.03 4.33 0.05 -0.15 -1.69 116.97 120.82 1rqa h TYR 24 Ca 0.29 -0.08 -0.00 0.00 0.05 0.00 0.00 58.73 58.99 1rqa h TYR 24 Cb -0.08 -0.05 -0.00 0.00 1.01 0.00 0.00 36.73 37.62 1rqa h TYR 24 CO -0.01 0.67 0.01 0.78 -1.05 0.00 0.00 178.16 178.57 1rqa h GLY 25 N 1.40 0.04 1.31 3.88 0.00 -0.22 -1.43 103.07 108.06 1rqa h GLY 25 Ca 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 47.33 47.24 1rqa h GLY 25 CO 0.08 0.02 0.04 0.00 0.00 0.00 0.00 176.54 176.67 1rqa h ALA 26 N 0.91 1.10 -0.62 3.60 0.00 -1.36 -2.01 119.26 120.87 1rqa h ALA 26 Ca 0.01 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.57 1rqa h ALA 26 Cb 0.10 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1rqa h ALA 26 CO -0.00 0.58 0.03 1.49 0.00 0.00 0.00 179.25 181.35 1rqa h GLU 27 N 0.79 1.07 -0.60 0.00 4.81 -1.24 -1.99 114.58 117.43 1rqa h GLU 27 Ca 0.16 -0.32 -0.02 0.00 -0.13 0.00 0.00 59.36 59.04 1rqa h GLU 27 Cb 0.42 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.67 1rqa h GLU 27 CO 0.01 1.03 0.28 0.00 -0.73 0.00 0.00 179.01 179.60 1rqa h ALA 28 N 1.03 0.77 -0.59 2.92 0.00 -0.94 0.15 119.26 122.60 1rqa h ALA 28 Ca 0.18 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1rqa h ALA 28 Cb 0.53 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1rqa h ALA 28 CO 0.03 0.35 0.21 -0.07 0.00 0.00 0.00 179.25 179.76 1rqa h LEU 29 N 0.82 0.83 -0.38 0.00 3.38 -1.30 0.16 115.31 118.81 1rqa h LEU 29 Ca 0.20 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1rqa h LEU 29 Cb 0.14 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1rqa h LEU 29 CO -0.02 0.79 0.23 -0.08 0.09 0.00 0.00 178.44 179.45 1rqa h GLU 30 N 0.82 0.53 -0.72 1.13 4.81 -0.98 0.19 114.58 120.37 1rqa h GLU 30 Ca 0.19 -0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.38 1rqa h GLU 30 Cb 0.24 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 29.47 1rqa h GLU 30 CO -0.01 0.41 0.47 0.00 -0.73 0.00 0.00 179.01 179.14 1rqa h ARG 31 N 0.50 0.92 -0.34 1.92 3.08 -0.36 -2.08 114.38 118.02 1rqa h ARG 31 Ca 0.14 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.12 1rqa h ARG 31 Cb 0.02 -0.21 -0.02 0.00 0.08 0.00 0.00 29.97 29.85 1rqa h ARG 31 CO -0.02 0.61 0.18 1.98 -1.07 0.00 0.00 179.97 181.64 1rqa h MET 32 N 0.95 0.48 -0.44 0.04 4.05 -0.30 -0.60 114.93 119.11 1rqa h MET 32 Ca 0.27 -0.06 -0.06 0.00 -0.28 0.00 0.00 59.70 59.57 1rqa h MET 32 Cb -0.08 -0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 30.61 1rqa h MET 32 CO -0.07 0.41 0.04 0.74 0.23 0.00 0.00 176.91 178.26 1rqa h PHE 33 N 0.42 0.71 -0.02 1.39 0.04 -0.71 -0.55 116.94 118.23 1rqa h PHE 33 Ca 0.12 -0.08 -0.10 0.00 2.80 0.00 0.00 57.97 60.71 1rqa h PHE 33 Cb 0.08 -0.20 0.01 0.00 2.20 0.00 0.00 35.95 38.03 1rqa h PHE 33 CO -0.02 0.65 -0.39 -0.07 -0.60 0.00 0.00 178.31 177.88 1rqa h LEU 34 N 0.66 0.38 -0.42 1.54 3.38 -1.27 -3.31 115.31 116.27 1rqa h LEU 34 Ca 0.14 -0.74 -0.18 0.00 0.09 0.00 0.00 57.88 57.20 1rqa h LEU 34 Cb 0.35 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1rqa h LEU 34 CO 0.01 1.06 -0.78 0.28 0.09 0.00 0.00 178.44 179.10 1rqa h SER 35 N -0.27 0.18 -2.50 -0.43 0.02 -1.01 -3.39 113.55 106.15 1rqa h SER 35 Ca -0.04 -0.13 -0.59 0.00 -0.84 0.00 0.00 61.79 60.18 1rqa h SER 35 Cb 1.11 -0.05 -0.39 0.00 0.14 0.00 0.00 62.40 63.20 1rqa h SER 35 CO 0.08 0.89 -0.88 0.49 -1.14 0.00 0.00 176.83 176.27 1rqa n PHE 36 N -3.70 0.33 0.09 3.45 3.72 -0.22 -4.99 117.46 116.14 1rqa n PHE 36 Ca -0.02 -3.61 0.19 0.00 -0.05 0.00 0.00 57.45 53.96 1rqa n PHE 36 Cb 0.75 -0.04 0.75 0.00 -0.94 0.00 0.00 39.48 39.99 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 5.35 0.00 0.00 -1.08 0.11 -1.75 -1.88 132.00 132.75 1rqa h PRO 37 Ca 0.22 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.33 1rqa h PRO 37 Cb 0.86 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.97 1rqa h PRO 37 CO 0.48 0.00 -0.01 1.79 -0.21 0.00 0.00 178.00 180.05 1rqa h THR 38 N 0.00 0.08 0.00 -1.15 1.35 -1.91 -1.89 112.91 109.39 1rqa h THR 38 Ca 0.18 -0.22 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1rqa h THR 38 Cb 0.88 1.20 0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1rqa h THR 38 CO -0.00 0.01 0.00 0.71 -0.25 0.00 0.00 175.52 175.99 1rqa h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.67 -2.47 112.91 116.94 1rqa h THR 39 Ca -0.00 -0.38 -0.00 0.00 -0.55 0.00 0.00 66.41 65.47 1rqa h THR 39 Cb 0.20 1.24 -0.00 0.00 -1.73 0.00 0.00 68.15 67.85 1rqa h THR 39 CO 0.00 0.00 -0.02 0.11 -0.25 0.00 0.00 175.52 175.36 1rqa h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.54 -2.92 116.57 118.39 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 0.49 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1rqa h LYS 40 CO 0.00 0.02 0.00 1.79 -0.57 0.00 0.00 179.45 180.69 1rqa h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.63 0.02 112.91 112.48 1rqa h THR 41 Ca -0.00 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 65.67 1rqa h THR 41 Cb 0.31 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 67.82 1rqa h THR 41 CO 0.00 0.00 -0.25 -1.22 -0.25 0.00 0.00 175.52 173.80 1rqa n TYR 42 N -2.88 0.00 -2.53 4.73 4.01 -1.10 -4.32 117.16 115.07 1rqa n TYR 42 Ca -0.01 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.53 1rqa n TYR 42 Cb 0.16 -0.18 0.01 0.00 -0.31 0.00 0.00 39.34 39.02 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 -0.94 2.51 0.24 -0.72 3.01 -0.01 -4.86 117.46 116.69 1rqa n PHE 43 Ca 0.11 -2.93 0.11 0.00 1.01 0.00 0.00 57.45 55.76 1rqa n PHE 43 Cb 0.33 -0.20 0.55 0.00 -0.01 0.00 0.00 39.48 40.14 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 2.71 0.00 -0.36 -1.08 0.13 -1.75 -1.71 132.00 129.95 1rqa h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1rqa h PRO 44 Cb 1.05 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.18 1rqa h PRO 44 CO 0.70 0.18 0.00 -2.39 -0.23 0.00 0.00 178.00 176.26 1rqa n HIS 45 N -3.42 0.47 -3.92 1.56 1.44 -1.26 -4.87 115.22 105.23 1rqa n HIS 45 Ca -0.00 -0.24 -0.33 0.00 -2.01 0.00 0.00 57.72 55.14 1rqa n HIS 45 Cb 0.37 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.43 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 -1.53 3.53 -0.29 -1.40 0.40 -0.64 -5.06 117.98 112.99 1rqa s PHE 46 Ca 0.25 0.36 -0.25 0.00 -0.60 0.00 0.00 56.93 56.68 1rqa s PHE 46 Cb 0.13 -1.83 0.00 0.00 0.51 0.00 0.00 43.02 41.83 1rqa s PHE 46 CO 0.17 0.65 0.89 0.34 0.70 0.00 0.00 175.22 177.96 1rqa s ASP 47 N -1.88 6.79 -0.25 1.36 2.15 -1.26 -4.90 116.67 118.68 1rqa s ASP 47 Ca 0.26 0.87 0.13 0.00 0.43 0.00 0.00 52.55 54.25 1rqa s ASP 47 Cb -0.13 -2.46 0.55 0.00 -0.30 0.00 0.00 42.92 40.59 1rqa s ASP 47 CO 0.18 -0.67 1.50 0.18 -0.17 0.00 0.00 175.17 176.18 1rqa n LEU 48 N 6.35 4.33 -4.82 -1.34 4.77 -1.26 -4.44 117.00 120.59 1rqa n LEU 48 Ca 0.07 -3.33 -0.33 0.00 -0.03 0.00 0.00 56.01 52.39 1rqa n LEU 48 Cb 0.48 -0.61 -0.04 0.00 -2.33 0.00 0.00 43.42 40.91 1rqa n LEU 48 CO 0.52 0.91 0.68 -0.94 -1.33 0.00 0.00 177.39 177.23 1rqa s SER 49 N -2.03 6.62 0.17 -1.43 1.04 -1.26 -4.94 113.70 111.87 1rqa s SER 49 Ca 0.45 1.69 -0.34 0.00 0.48 0.00 0.00 55.95 58.23 1rqa s SER 49 Cb 0.38 -2.53 -0.14 0.00 0.10 0.00 0.00 66.02 63.83 1rqa s SER 49 CO 0.06 -0.58 1.54 1.57 0.98 0.00 0.00 173.24 176.81 1rqa n HIS 50 N -1.19 2.23 -0.88 5.02 -0.00 -1.26 -0.70 115.22 118.44 1rqa n HIS 50 Ca 0.07 0.31 0.00 0.00 0.46 0.00 0.00 57.72 58.56 1rqa n HIS 50 Cb 0.54 -2.52 0.00 0.00 -0.12 0.00 0.00 29.99 27.89 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 3.18 0.67 3.62 1.57 0.00 -1.26 -4.99 105.19 107.98 1rqa n GLY 51 Ca 0.16 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.73 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 1.90 -0.01 1.61 2.88 0.12 -4.89 113.62 115.23 1rqa n SER 52 Ca 0.00 1.17 -0.06 0.00 -1.33 0.00 0.00 58.87 58.65 1rqa n SER 52 Cb 0.00 -1.34 0.13 0.00 -0.75 0.00 0.00 64.21 62.25 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 2.90 0.93 -0.03 -1.46 0.00 -1.89 -1.98 119.26 117.74 1rqa h ALA 53 Ca -0.43 -0.40 -0.00 0.00 0.00 0.00 0.00 54.91 54.08 1rqa h ALA 53 Cb 1.32 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 1rqa h ALA 53 CO 0.66 0.62 0.02 1.96 0.00 0.00 0.00 179.25 182.51 1rqa h GLN 54 N 0.49 0.04 -0.52 0.00 4.20 -1.90 -2.00 115.11 115.42 1rqa h GLN 54 Ca 0.06 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.76 1rqa h GLN 54 Cb 0.81 -0.01 -0.03 0.00 0.30 0.00 0.00 27.48 28.55 1rqa h GLN 54 CO 0.07 0.07 0.33 0.28 -0.67 0.00 0.00 178.83 178.91 1rqa h VAL 55 N -0.01 1.15 -0.14 -0.54 2.07 -1.76 -0.11 116.25 116.91 1rqa h VAL 55 Ca 0.01 -0.30 0.05 0.00 0.82 0.00 0.00 66.70 67.28 1rqa h VAL 55 Cb 0.04 0.42 -0.06 0.00 -1.52 0.00 0.00 31.29 30.17 1rqa h VAL 55 CO -0.00 0.14 -0.25 0.11 0.02 0.00 0.00 177.57 177.59 1rqa h LYS 56 N 0.69 -0.30 -0.47 1.57 1.57 -1.23 0.25 116.57 118.65 1rqa h LYS 56 Ca 0.19 0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.93 1rqa h LYS 56 Cb -0.05 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 1rqa h LYS 56 CO -0.04 -0.20 0.06 0.78 -0.57 0.00 0.00 179.45 179.48 1rqa h GLY 57 N -0.31 0.80 1.86 3.86 0.00 -1.12 -1.99 103.07 106.17 1rqa h GLY 57 Ca 0.10 -0.48 -0.15 0.00 0.00 0.00 0.00 47.33 46.80 1rqa h GLY 57 CO -0.32 0.45 -0.69 0.84 0.00 0.00 0.00 176.54 176.82 1rqa h HIS 58 N 0.71 0.18 -0.98 5.60 -0.00 -0.45 -2.70 115.15 117.51 1rqa h HIS 58 Ca 0.15 -0.08 0.04 0.00 -0.00 0.00 0.00 60.37 60.48 1rqa h HIS 58 Cb 0.35 -0.03 -0.06 0.00 -0.00 0.00 0.00 27.41 27.67 1rqa h HIS 58 CO 0.02 0.78 0.64 0.78 -0.00 0.00 0.00 177.93 180.15 1rqa h GLY 59 N 1.76 1.43 1.05 5.26 0.00 0.20 -1.17 103.07 111.60 1rqa h GLY 59 Ca -0.01 -0.49 -0.11 0.00 0.00 0.00 0.00 47.33 46.72 1rqa h GLY 59 CO 0.10 0.41 -0.16 1.70 0.00 0.00 0.00 176.54 178.60 1rqa h LYS 60 N 1.23 0.91 -0.18 4.80 3.64 -1.20 -1.75 116.57 124.03 1rqa h LYS 60 Ca 0.39 -0.37 -0.05 0.00 -1.27 0.00 0.00 60.65 59.35 1rqa h LYS 60 Cb 0.01 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 31.78 1rqa h LYS 60 CO -0.12 1.03 -0.11 0.87 -2.27 0.00 0.00 179.45 178.84 1rqa h LYS 61 N 0.75 0.28 -0.09 1.90 1.57 -1.02 -1.28 116.57 118.68 1rqa h LYS 61 Ca 0.11 -0.06 -0.10 0.00 -1.87 0.00 0.00 60.65 58.72 1rqa h LYS 61 Cb 0.72 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.99 1rqa h LYS 61 CO 0.05 0.40 -0.34 0.28 -0.57 0.00 0.00 179.45 179.27 1rqa h VAL 62 N 0.27 1.40 -0.23 0.50 2.07 -0.90 -2.90 116.25 116.46 1rqa h VAL 62 Ca 0.06 -1.70 0.03 0.00 0.82 0.00 0.00 66.70 65.91 1rqa h VAL 62 Cb 0.37 2.23 -0.03 0.00 -1.52 0.00 0.00 31.29 32.33 1rqa h VAL 62 CO 0.02 0.50 0.04 0.00 0.02 0.00 0.00 177.57 178.14 1rqa h ALA 63 N 0.46 0.23 -0.49 1.67 0.00 -1.25 -2.08 119.26 117.82 1rqa h ALA 63 Ca -0.02 0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1rqa h ALA 63 Cb 0.98 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.80 1rqa h ALA 63 CO 0.07 -0.39 0.32 -0.44 0.00 0.00 0.00 179.25 178.82 1rqa h ASP 64 N 0.12 0.50 -0.28 0.00 3.32 -1.28 0.19 116.42 118.99 1rqa h ASP 64 Ca 0.11 -0.01 -0.14 0.00 0.02 0.00 0.00 57.03 57.00 1rqa h ASP 64 Cb 0.11 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 1rqa h ASP 64 CO -0.15 0.35 -0.35 0.00 -1.72 0.00 0.00 179.24 177.37 1rqa h ALA 65 N 1.71 0.71 -0.10 3.45 0.00 -1.26 0.08 119.26 123.85 1rqa h ALA 65 Ca 0.19 -0.43 -0.14 0.00 0.00 0.00 0.00 54.91 54.53 1rqa h ALA 65 Cb 0.05 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1rqa h ALA 65 CO -0.05 0.66 -0.54 -0.07 0.00 0.00 0.00 179.25 179.26 1rqa h LEU 66 N 0.67 0.32 -0.44 0.00 3.38 -0.68 -0.87 115.31 117.70 1rqa h LEU 66 Ca 0.06 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1rqa h LEU 66 Cb 0.91 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.55 1rqa h LEU 66 CO 0.08 0.80 0.26 0.74 0.09 0.00 0.00 178.44 180.41 1rqa h THR 67 N 0.22 1.14 -0.96 0.22 2.02 -0.22 -0.86 112.91 114.48 1rqa h THR 67 Ca 0.00 -0.34 0.04 0.00 0.77 0.00 0.00 66.41 66.89 1rqa h THR 67 Cb 1.02 0.58 -0.06 0.00 -1.74 0.00 0.00 68.15 67.95 1rqa h THR 67 CO 0.09 0.15 0.63 -1.13 0.37 0.00 0.00 175.52 175.62 1rqa h ASN 68 N 0.58 1.03 0.33 4.18 -1.24 -0.64 -2.08 115.58 117.73 1rqa h ASN 68 Ca 0.16 -0.01 -0.17 0.00 0.71 0.00 0.00 56.30 56.99 1rqa h ASN 68 Cb 0.01 -0.23 -0.01 0.00 0.73 0.00 0.00 38.32 38.82 1rqa h ASN 68 CO -0.03 0.69 -0.68 0.00 -1.29 0.00 0.00 177.43 176.13 1rqa h ALA 69 N 1.45 0.71 -0.03 1.57 0.00 -0.47 -1.78 119.26 120.72 1rqa h ALA 69 Ca 0.39 -0.58 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 1rqa h ALA 69 Cb 0.06 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 1rqa h ALA 69 CO -0.13 0.76 0.01 0.28 0.00 0.00 0.00 179.25 180.17 1rqa h VAL 70 N 0.22 1.13 -0.05 0.00 2.07 -0.61 -0.83 116.25 118.19 1rqa h VAL 70 Ca -0.02 -0.40 0.01 0.00 0.82 0.00 0.00 66.70 67.12 1rqa h VAL 70 Cb 1.22 1.36 -0.00 0.00 -1.52 0.00 0.00 31.29 32.35 1rqa h VAL 70 CO 0.11 0.11 0.05 0.00 0.02 0.00 0.00 177.57 177.86 1rqa h ALA 71 N 0.85 1.65 -0.56 1.67 0.00 -1.26 -2.43 119.26 119.18 1rqa h ALA 71 Ca 0.01 -0.00 -0.40 0.00 0.00 0.00 0.00 54.91 54.52 1rqa h ALA 71 Cb 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 17.79 17.67 1rqa h ALA 71 CO -0.00 -0.08 -0.56 0.72 0.00 0.00 0.00 179.25 179.33 1rqa n HIS 72 N -3.91 2.01 0.26 0.00 8.25 -0.68 -4.85 115.22 116.29 1rqa n HIS 72 Ca -0.02 -2.06 0.11 0.00 -0.26 0.00 0.00 57.72 55.50 1rqa n HIS 72 Cb 0.14 -0.41 0.69 0.00 1.12 0.00 0.00 29.99 31.54 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 1.72 0.67 -0.01 1.59 3.04 -0.65 0.51 116.25 123.13 1rqa h VAL 73 Ca 0.29 -0.53 0.00 0.00 -1.01 0.00 0.00 66.70 65.45 1rqa h VAL 73 Cb 1.38 1.33 0.00 0.00 -2.01 0.00 0.00 31.29 31.99 1rqa h VAL 73 CO 0.61 0.13 -0.03 0.47 -1.01 0.00 0.00 177.57 177.74 1rqa n ASP 74 N -3.77 0.86 -1.52 3.17 8.00 -1.26 -4.11 116.55 117.92 1rqa n ASP 74 Ca -0.02 -1.18 0.02 0.00 0.71 0.00 0.00 54.79 54.32 1rqa n ASP 74 Cb 0.23 -0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.34 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 -0.39 0.76 -0.20 -2.24 2.03 0.09 -4.99 116.55 111.60 1rqa n ASP 75 Ca 0.20 -2.00 0.00 0.00 0.52 0.00 0.00 54.79 53.51 1rqa n ASP 75 Cb 0.27 -0.22 0.11 0.00 -0.72 0.00 0.00 41.12 40.55 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 0.96 0.28 -0.44 -0.67 2.86 -1.48 -2.50 114.93 113.94 1rqa h MET 76 Ca -0.27 -0.02 0.08 0.00 -2.06 0.00 0.00 59.70 57.43 1rqa h MET 76 Cb 1.80 -0.06 -0.10 0.00 0.06 0.00 0.00 31.60 33.30 1rqa h MET 76 CO 0.05 0.18 -0.36 -1.35 1.06 0.00 0.00 176.91 176.49 1rqa h PRO 77 N 0.29 -0.25 -0.29 -0.22 0.11 -1.94 0.10 132.00 129.80 1rqa h PRO 77 Ca 0.31 0.02 -0.02 0.00 0.11 0.00 0.00 66.00 66.42 1rqa h PRO 77 Cb 0.45 0.06 -0.01 0.00 0.11 0.00 0.00 31.00 31.60 1rqa h PRO 77 CO -0.38 -0.17 0.11 -0.91 -0.21 0.00 0.00 178.00 176.45 1rqa h ASN 78 N -0.26 0.39 0.75 -2.05 4.21 -1.86 -1.86 115.58 114.90 1rqa h ASN 78 Ca 0.17 -0.17 0.00 0.00 1.21 0.00 0.00 56.30 57.52 1rqa h ASN 78 Cb 0.56 -0.10 0.00 0.00 -1.12 0.00 0.00 38.32 37.65 1rqa h ASN 78 CO -0.58 0.45 0.00 0.00 -1.29 0.00 0.00 177.43 176.01 1rqa n ALA 79 N -2.27 1.67 -0.34 -0.83 0.00 -0.98 -2.61 120.51 115.16 1rqa n ALA 79 Ca -0.02 0.08 0.05 0.00 0.00 0.00 0.00 53.44 53.55 1rqa n ALA 79 Cb 0.13 -1.39 0.14 0.00 0.00 0.00 0.00 19.45 18.33 1rqa n ALA 79 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1rqa n LEU 80 N -2.25 2.88 -0.18 0.00 4.77 0.32 -4.73 117.00 117.81 1rqa n LEU 80 Ca 0.02 -2.24 -0.04 0.00 -0.03 0.00 0.00 56.01 53.72 1rqa n LEU 80 Cb 0.24 -0.25 0.02 0.00 -2.33 0.00 0.00 43.42 41.09 1rqa n LEU 80 CO 0.20 0.67 0.67 -1.28 -1.33 0.00 0.00 177.39 176.33 1rqa h SER 81 N 1.48 -0.92 -0.71 -1.43 0.87 -1.09 0.13 113.55 111.88 1rqa h SER 81 Ca 0.00 0.20 -0.05 0.00 -1.23 0.00 0.00 61.79 60.71 1rqa h SER 81 Cb 0.83 0.48 -0.03 0.00 -0.44 0.00 0.00 62.40 63.24 1rqa h SER 81 CO 0.04 -0.27 0.24 0.00 -0.53 0.00 0.00 176.83 176.31 1rqa h ALA 82 N 1.15 1.06 -0.00 6.23 0.00 -1.85 -1.81 119.26 124.04 1rqa h ALA 82 Ca 0.24 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 1rqa h ALA 82 Cb 0.51 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1rqa h ALA 82 CO -0.62 0.64 -0.64 -0.07 0.00 0.00 0.00 179.25 178.57 1rqa h LEU 83 N 1.07 0.01 -0.27 0.00 3.38 -1.48 -1.51 115.31 116.50 1rqa h LEU 83 Ca 0.24 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 58.11 1rqa h LEU 83 Cb 0.27 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 1rqa h LEU 83 CO -0.01 0.65 -0.16 -1.28 0.09 0.00 0.00 178.44 177.72 1rqa h SER 84 N 0.01 0.62 -0.14 -0.43 0.87 -0.36 -0.52 113.55 113.60 1rqa h SER 84 Ca -0.01 -0.43 0.01 0.00 -1.23 0.00 0.00 61.79 60.13 1rqa h SER 84 Cb 1.13 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.91 1rqa h SER 84 CO 0.08 0.91 0.08 0.44 -0.53 0.00 0.00 176.83 177.81 1rqa h ASP 85 N 0.33 0.12 -0.79 6.23 3.32 -1.12 -1.18 116.42 123.33 1rqa h ASP 85 Ca 0.06 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.10 1rqa h ASP 85 Cb 0.69 -0.02 -0.04 0.00 0.22 0.00 0.00 39.33 40.18 1rqa h ASP 85 CO 0.05 0.09 0.47 0.25 -1.72 0.00 0.00 179.24 178.38 1rqa h LEU 86 N 0.16 0.95 0.21 1.55 5.85 -1.09 -0.82 115.31 122.13 1rqa h LEU 86 Ca 0.05 -0.07 -0.31 0.00 0.84 0.00 0.00 57.88 58.40 1rqa h LEU 86 Cb -0.00 -0.24 0.03 0.00 0.37 0.00 0.00 40.66 40.82 1rqa h LEU 86 CO -0.03 0.74 -1.39 0.45 -0.34 0.00 0.00 178.44 177.87 1rqa h HIS 87 N 1.08 0.82 0.00 1.25 3.86 -0.96 0.11 115.15 121.31 1rqa h HIS 87 Ca 0.28 -0.60 -0.20 0.00 -1.16 0.00 0.00 60.37 58.69 1rqa h HIS 87 Cb -0.03 -0.03 -0.03 0.00 1.06 0.00 0.00 27.41 28.37 1rqa h HIS 87 CO -0.01 1.53 -1.13 0.00 0.86 0.00 0.00 177.93 179.19 1rqa h ALA 88 N 0.12 0.55 0.00 2.45 0.00 -1.25 -0.35 119.26 120.78 1rqa h ALA 88 Ca -0.25 -0.95 -0.14 0.00 0.00 0.00 0.00 54.91 53.57 1rqa h ALA 88 Cb 2.03 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.86 1rqa h ALA 88 CO 0.22 1.17 -1.55 0.72 0.00 0.00 0.00 179.25 179.81 1rqa n HIS 89 N -3.19 0.00 -0.11 0.00 8.25 -0.33 -4.33 115.22 115.51 1rqa n HIS 89 Ca -0.05 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.21 1rqa n HIS 89 Cb 0.91 -0.39 -0.07 0.00 1.12 0.00 0.00 29.99 31.56 1rqa n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1rqa n LYS 90 N -2.26 0.56 0.10 -0.41 5.02 -1.08 -4.64 118.16 115.45 1rqa n LYS 90 Ca -0.12 0.30 -0.15 0.00 -2.02 0.00 0.00 58.31 56.32 1rqa n LYS 90 Cb 0.72 -1.52 -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 -0.07 -0.52 0.00 0.00 177.40 176.81 1rqa h LEU 91 N -1.00 0.38 -1.96 -0.35 3.38 -1.13 -3.48 115.31 111.15 1rqa h LEU 91 Ca -0.38 -0.42 -0.33 0.00 0.09 0.00 0.00 57.88 56.83 1rqa h LEU 91 Cb 1.29 -0.13 0.15 0.00 0.09 0.00 0.00 40.66 42.07 1rqa h LEU 91 CO -0.23 1.33 -0.81 0.54 0.09 0.00 0.00 178.44 179.36 1rqa n ARG 92 N -3.51 -4.91 -2.61 1.13 1.74 -0.19 -4.93 116.66 103.39 1rqa n ARG 92 Ca -0.08 0.79 -0.42 0.00 -0.77 0.00 0.00 57.85 57.36 1rqa n ARG 92 Cb 1.02 -5.63 -0.03 0.00 -1.02 0.00 0.00 32.46 26.80 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 -3.44 4.59 0.17 1.55 1.01 -0.91 -4.99 120.40 118.38 1rqa s VAL 93 Ca 0.14 1.87 -0.32 0.00 0.00 0.00 0.00 61.98 63.68 1rqa s VAL 93 Cb -0.02 -4.20 -0.10 0.00 0.00 0.00 0.00 36.38 32.05 1rqa s VAL 93 CO 0.76 0.04 1.58 -0.62 0.00 0.00 0.00 175.10 176.85 1rqa s ASP 94 N 1.18 6.57 0.43 3.32 -1.08 -1.26 -4.87 116.67 120.95 1rqa s ASP 94 Ca 0.52 2.64 0.23 0.00 -0.52 0.00 0.00 52.55 55.42 1rqa s ASP 94 Cb -0.21 -2.60 1.22 0.00 -1.46 0.00 0.00 42.92 39.87 1rqa s ASP 94 CO 0.22 -0.83 1.75 -0.65 0.52 0.00 0.00 175.17 176.17 1rqa h PRO 95 N 6.74 0.28 -0.96 4.34 0.11 -1.97 -0.71 132.00 139.84 1rqa h PRO 95 Ca -0.43 -0.02 0.24 0.00 0.11 0.00 0.00 66.00 65.91 1rqa h PRO 95 Cb 1.20 -0.06 -0.07 0.00 0.11 0.00 0.00 31.00 32.19 1rqa h PRO 95 CO 0.91 0.18 0.64 0.28 -0.21 0.00 0.00 178.00 179.81 1rqa h VAL 96 N 0.28 0.59 0.00 3.15 2.07 -2.02 -1.61 116.25 118.71 1rqa h VAL 96 Ca 0.63 -0.10 -0.05 0.00 0.82 0.00 0.00 66.70 68.00 1rqa h VAL 96 Cb 1.80 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 31.83 1rqa h VAL 96 CO -0.28 0.05 -0.23 0.78 0.02 0.00 0.00 177.57 177.92 1rqa h ASN 97 N 0.30 0.00 -0.24 0.57 4.21 -1.49 -2.54 115.58 116.39 1rqa h ASN 97 Ca 0.50 0.00 -0.14 0.00 1.21 0.00 0.00 56.30 57.87 1rqa h ASN 97 Cb 1.44 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 38.63 1rqa h ASN 97 CO -0.16 0.23 -0.37 -0.26 -1.29 0.00 0.00 177.43 175.58 1rqa h PHE 98 N 0.00 0.92 -0.34 1.19 -1.00 -1.47 -1.66 116.94 114.59 1rqa h PHE 98 Ca -0.00 -0.26 0.00 0.00 2.81 0.00 0.00 57.97 60.51 1rqa h PHE 98 Cb 0.61 -0.20 -0.02 0.00 3.61 0.00 0.00 35.95 39.96 1rqa h PHE 98 CO 0.00 1.03 0.21 0.87 -1.61 0.00 0.00 178.31 178.81 1rqa h LYS 99 N 0.64 0.45 -0.06 1.51 1.57 -1.52 -0.99 116.57 118.18 1rqa h LYS 99 Ca 0.06 -0.03 -0.21 0.00 -1.87 0.00 0.00 60.65 58.60 1rqa h LYS 99 Cb 0.92 -0.10 0.01 0.00 0.08 0.00 0.00 32.23 33.14 1rqa h LYS 99 CO 0.08 0.31 -0.79 -0.07 -0.57 0.00 0.00 179.45 178.42 1rqa h LEU 100 N 0.46 0.79 -0.57 2.94 3.38 -1.39 -2.53 115.31 118.38 1rqa h LEU 100 Ca 0.12 -0.70 -0.12 0.00 0.09 0.00 0.00 57.88 57.27 1rqa h LEU 100 Cb -0.03 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 1rqa h LEU 100 CO -0.02 1.37 -0.17 0.25 0.09 0.00 0.00 178.44 179.96 1rqa h LEU 101 N 0.27 0.98 -0.47 1.67 5.85 -1.17 -2.75 115.31 119.69 1rqa h LEU 101 Ca -0.08 -0.35 -0.01 0.00 0.84 0.00 0.00 57.88 58.28 1rqa h LEU 101 Cb 1.45 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 42.18 1rqa h LEU 101 CO 0.16 1.13 0.24 0.28 -0.34 0.00 0.00 178.44 179.91 1rqa h SER 102 N 0.85 0.60 -0.52 1.25 0.02 -1.18 -0.61 113.55 113.97 1rqa h SER 102 Ca 0.12 -0.11 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1rqa h SER 102 Cb 0.73 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 63.09 1rqa h SER 102 CO 0.06 0.54 0.33 -0.74 -1.14 0.00 0.00 176.83 175.88 1rqa h HIS 103 N 0.62 0.66 -0.44 3.45 -0.00 -1.46 -0.08 115.15 117.90 1rqa h HIS 103 Ca 0.16 0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.54 1rqa h HIS 103 Cb 0.08 -0.22 -0.02 0.00 -0.00 0.00 0.00 27.41 27.25 1rqa h HIS 103 CO -0.01 0.42 0.24 0.00 -0.00 0.00 0.00 177.93 178.58 1rqa h LEU 105 N 0.60 0.04 -1.07 0.00 -0.00 -0.38 -1.89 115.31 112.61 1rqa h LEU 105 Ca 0.16 -0.28 0.08 0.00 -0.00 0.00 0.00 57.88 57.83 1rqa h LEU 105 Cb 0.01 -0.01 -0.07 0.00 -0.00 0.00 0.00 40.66 40.59 1rqa h LEU 105 CO -0.03 0.31 0.62 -0.07 -0.00 0.00 0.00 178.44 179.28 1rqa h LEU 106 N -0.23 0.96 -0.48 1.67 3.38 -0.60 -0.08 115.31 119.92 1rqa h LEU 106 Ca 0.01 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 1rqa h LEU 106 Cb 0.29 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1rqa h LEU 106 CO 0.00 0.60 0.28 0.58 0.09 0.00 0.00 178.44 179.99 1rqa h VAL 107 N 1.08 1.16 0.15 1.22 2.07 -0.93 -0.38 116.25 120.61 1rqa h VAL 107 Ca 0.43 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.56 1rqa h VAL 107 Cb 0.24 0.54 -0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1rqa h VAL 107 CO -0.18 0.16 -0.08 0.74 0.02 0.00 0.00 177.57 178.24 1rqa h THR 108 N 0.64 0.83 -1.00 2.57 2.02 -0.43 0.14 112.91 117.69 1rqa h THR 108 Ca 0.17 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.37 1rqa h THR 108 Cb 0.02 0.83 -0.05 0.00 -1.74 0.00 0.00 68.15 67.21 1rqa h THR 108 CO -0.03 0.00 0.66 -0.07 0.37 0.00 0.00 175.52 176.45 1rqa h LEU 109 N -0.21 1.13 -0.82 2.58 3.38 -0.96 -1.98 115.31 118.42 1rqa h LEU 109 Ca -0.02 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1rqa h LEU 109 Cb 0.17 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 1rqa h LEU 109 CO 0.02 0.80 0.42 0.00 0.09 0.00 0.00 178.44 179.78 1rqa h ALA 110 N 1.38 1.06 0.00 1.53 0.00 -0.67 -0.98 119.26 121.57 1rqa h ALA 110 Ca 0.37 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 1rqa h ALA 110 Cb -0.11 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.35 1rqa h ALA 110 CO -0.09 0.60 -0.17 0.00 0.00 0.00 0.00 179.25 179.59 1rqa h ALA 111 N 1.22 1.00 0.00 0.00 0.00 -0.03 -3.36 119.26 118.10 1rqa h ALA 111 Ca 0.29 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1rqa h ALA 111 Cb 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1rqa h ALA 111 CO -0.04 0.21 -0.67 0.72 0.00 0.00 0.00 179.25 179.47 1rqa n HIS 112 N -3.30 0.00 -3.09 0.00 -0.00 -0.83 -4.78 115.22 103.23 1rqa n HIS 112 Ca 0.01 0.00 -0.21 0.00 -0.00 0.00 0.00 57.72 57.52 1rqa n HIS 112 Cb 0.42 -0.05 -0.03 0.00 -0.00 0.00 0.00 29.99 30.33 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 -1.36 2.05 -0.02 2.41 4.77 -0.39 -4.98 117.00 119.48 1rqa n LEU 113 Ca 0.00 -5.19 0.00 0.00 -0.03 0.00 0.00 56.01 50.80 1rqa n LEU 113 Cb 0.10 0.30 0.31 0.00 -2.33 0.00 0.00 43.42 41.79 1rqa n LEU 113 CO 0.10 2.29 0.98 1.55 -1.33 0.00 0.00 177.39 180.98 1rqa h PRO 114 N 2.99 0.56 -0.19 3.23 0.13 -1.79 -2.29 132.00 134.65 1rqa h PRO 114 Ca 0.11 -0.10 -0.15 0.00 -0.87 0.00 0.00 66.00 64.98 1rqa h PRO 114 Cb 0.83 -0.09 -0.01 0.00 0.13 0.00 0.00 31.00 31.86 1rqa h PRO 114 CO 0.60 0.54 -0.52 0.00 -0.23 0.00 0.00 178.00 178.39 1rqa h ALA 115 N 1.53 0.74 0.00 -0.56 0.00 -1.93 -3.27 119.26 115.77 1rqa h ALA 115 Ca 0.13 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.53 1rqa h ALA 115 Cb 0.25 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1rqa h ALA 115 CO 0.00 0.68 -0.27 0.93 0.00 0.00 0.00 179.25 180.59 1rqa h GLU 116 N 0.42 0.00 -3.41 0.00 3.07 -1.83 -3.40 114.58 109.43 1rqa h GLU 116 Ca 0.01 0.00 -0.69 0.00 -0.50 0.00 0.00 59.36 58.18 1rqa h GLU 116 Cb 1.05 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.95 1rqa h GLU 116 CO 0.10 0.04 3.44 0.34 -1.40 0.00 0.00 179.01 181.53 1rqa n PHE 117 N -3.02 2.90 -2.24 4.33 7.35 -0.98 -4.76 117.46 121.04 1rqa n PHE 117 Ca 0.03 -3.03 -0.29 0.00 -0.76 0.00 0.00 57.45 53.40 1rqa n PHE 117 Cb 0.55 -2.48 0.02 0.00 0.35 0.00 0.00 39.48 37.92 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 2.38 4.37 0.48 -2.13 -4.23 -1.26 -4.81 115.64 110.44 1rqa s THR 118 Ca 0.59 0.41 0.21 0.00 -1.18 0.00 0.00 61.69 61.72 1rqa s THR 118 Cb 0.16 -3.72 0.39 0.00 1.34 0.00 0.00 72.50 70.67 1rqa s THR 118 CO -0.07 -0.83 1.94 -0.65 -0.54 0.00 0.00 174.62 174.47 1rqa h PRO 119 N -0.16 0.21 -0.08 3.99 0.11 -1.99 -0.13 132.00 133.95 1rqa h PRO 119 Ca -0.45 -0.01 -0.13 0.00 0.11 0.00 0.00 66.00 65.52 1rqa h PRO 119 Cb 1.22 -0.05 0.01 0.00 0.11 0.00 0.00 31.00 32.29 1rqa h PRO 119 CO 0.62 0.14 -0.45 0.00 -0.21 0.00 0.00 178.00 178.09 1rqa h ALA 120 N 1.66 0.16 -0.61 -0.75 0.00 -1.95 -2.77 119.26 115.01 1rqa h ALA 120 Ca 0.34 -0.49 -0.05 0.00 0.00 0.00 0.00 54.91 54.71 1rqa h ALA 120 Cb 1.04 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.80 1rqa h ALA 120 CO -0.07 0.31 0.19 0.28 0.00 0.00 0.00 179.25 179.97 1rqa h VAL 121 N 0.00 1.23 0.47 0.00 2.07 -1.68 -1.44 116.25 116.91 1rqa h VAL 121 Ca -0.03 -0.78 -0.02 0.00 0.82 0.00 0.00 66.70 66.69 1rqa h VAL 121 Cb 1.11 0.56 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 1rqa h VAL 121 CO 0.09 0.30 -0.29 -0.74 0.02 0.00 0.00 177.57 176.95 1rqa h HIS 122 N 0.89 -0.77 -0.50 1.57 6.17 -1.05 -0.26 115.15 121.20 1rqa h HIS 122 Ca 0.20 -0.01 0.09 0.00 0.71 0.00 0.00 60.37 61.36 1rqa h HIS 122 Cb 0.25 0.27 -0.07 0.00 2.52 0.00 0.00 27.41 30.38 1rqa h HIS 122 CO 0.02 -0.45 0.06 0.00 0.71 0.00 0.00 177.93 178.27 1rqa h ALA 123 N -0.25 0.53 -0.04 5.26 0.00 -1.24 -0.79 119.26 122.73 1rqa h ALA 123 Ca -0.05 0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1rqa h ALA 123 Cb 0.60 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 1rqa h ALA 123 CO 0.06 -0.34 0.02 0.77 0.00 0.00 0.00 179.25 179.75 1rqa h SER 124 N 0.19 0.03 -0.81 0.00 0.02 -0.90 -1.74 113.55 110.34 1rqa h SER 124 Ca 0.25 0.00 0.03 0.00 -0.84 0.00 0.00 61.79 61.24 1rqa h SER 124 Cb 0.36 -0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.84 1rqa h SER 124 CO -0.36 0.02 0.54 -0.07 -1.14 0.00 0.00 176.83 175.82 1rqa h LEU 125 N 0.04 0.87 -0.38 5.07 3.38 -0.47 0.89 115.31 124.71 1rqa h LEU 125 Ca 0.01 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 1rqa h LEU 125 Cb -0.00 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 1rqa h LEU 125 CO -0.01 0.59 0.10 -0.78 0.09 0.00 0.00 178.44 178.43 1rqa h ASP 126 N 1.00 0.57 0.00 -0.43 3.58 -0.79 0.13 116.42 120.49 1rqa h ASP 126 Ca 0.32 -0.23 -0.12 0.00 0.42 0.00 0.00 57.03 57.43 1rqa h ASP 126 Cb 0.04 -0.15 -0.01 0.00 1.72 0.00 0.00 39.33 40.93 1rqa h ASP 126 CO -0.10 0.65 -0.36 0.11 -2.88 0.00 0.00 179.24 176.66 1rqa h LYS 127 N 0.47 0.48 -0.12 0.28 1.57 -0.64 -1.18 116.57 117.42 1rqa h LYS 127 Ca 0.12 -0.23 -0.00 0.00 -1.87 0.00 0.00 60.65 58.67 1rqa h LYS 127 Cb 0.30 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.60 1rqa h LYS 127 CO 0.00 0.78 0.07 0.35 -0.57 0.00 0.00 179.45 180.08 1rqa h PHE 128 N 0.41 0.17 -0.07 -1.35 3.57 -0.47 -1.22 116.94 117.97 1rqa h PHE 128 Ca 0.04 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.43 1rqa h PHE 128 Cb 0.83 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.50 1rqa h PHE 128 CO 0.03 0.18 -0.44 -0.07 -2.23 0.00 0.00 178.31 175.78 1rqa h LEU 129 N 0.11 0.16 -0.72 0.59 3.38 -0.53 -2.05 115.31 116.26 1rqa h LEU 129 Ca 0.04 -0.07 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1rqa h LEU 129 Cb 0.06 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.73 1rqa h LEU 129 CO -0.01 0.58 0.23 0.00 0.09 0.00 0.00 178.44 179.34 1rqa h ALA 130 N 1.42 0.95 -0.47 1.53 0.00 -1.00 -1.17 119.26 120.52 1rqa h ALA 130 Ca 0.01 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1rqa h ALA 130 Cb 0.83 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1rqa h ALA 130 CO 0.06 0.63 0.01 0.77 0.00 0.00 0.00 179.25 180.72 1rqa h SER 131 N 1.07 0.81 -0.67 0.00 0.02 -0.67 -0.42 113.55 113.69 1rqa h SER 131 Ca 0.23 -0.30 0.00 0.00 -0.84 0.00 0.00 61.79 60.89 1rqa h SER 131 Cb 0.30 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.59 1rqa h SER 131 CO -0.01 0.91 0.43 0.58 -1.14 0.00 0.00 176.83 177.60 1rqa h VAL 132 N 0.68 1.18 -0.48 2.27 2.07 -1.24 -1.91 116.25 118.82 1rqa h VAL 132 Ca 0.14 -0.36 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1rqa h VAL 132 Cb 0.49 0.22 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1rqa h VAL 132 CO 0.02 0.18 0.26 0.28 0.02 0.00 0.00 177.57 178.33 1rqa h SER 133 N 0.91 0.60 -0.68 0.57 0.02 -0.81 -1.52 113.55 112.63 1rqa h SER 133 Ca 0.24 -0.09 0.06 0.00 -0.84 0.00 0.00 61.79 61.17 1rqa h SER 133 Cb -0.08 -0.15 -0.06 0.00 0.14 0.00 0.00 62.40 62.25 1rqa h SER 133 CO -0.05 0.52 0.37 0.74 -1.14 0.00 0.00 176.83 177.27 1rqa h THR 134 N 0.63 0.95 -0.30 -2.27 2.02 -0.61 -0.96 112.91 112.37 1rqa h THR 134 Ca 0.17 -0.23 -0.13 0.00 0.77 0.00 0.00 66.41 66.99 1rqa h THR 134 Cb 0.05 0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 66.66 1rqa h THR 134 CO -0.03 0.12 -0.33 0.58 0.37 0.00 0.00 175.52 176.24 1rqa h VAL 135 N 0.68 1.28 0.00 3.16 2.07 -1.06 -1.78 116.25 120.60 1rqa h VAL 135 Ca 0.31 -1.46 0.00 0.00 0.82 0.00 0.00 66.70 66.37 1rqa h VAL 135 Cb 0.21 1.41 0.00 0.00 -1.52 0.00 0.00 31.29 31.39 1rqa h VAL 135 CO -0.20 0.47 0.00 -0.07 0.02 0.00 0.00 177.57 177.80 1rqa h LEU 136 N 0.55 0.00 -1.74 2.57 3.38 -0.59 -3.21 115.31 116.27 1rqa h LEU 136 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1rqa h LEU 136 Cb 0.83 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.58 1rqa h LEU 136 CO 0.07 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.95 1rqa n THR 137 N -2.34 0.23 0.33 0.22 -2.24 -0.43 -3.48 114.28 106.57 1rqa n THR 137 Ca 0.04 -0.62 -0.15 0.00 -2.27 0.00 0.00 64.05 61.05 1rqa n THR 137 Cb 0.36 1.04 -0.08 0.00 -2.10 0.00 0.00 70.33 69.55 1rqa n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1rqa h SER 138 N 1.89 -0.73 0.00 3.42 4.64 -1.34 -3.25 113.55 118.18 1rqa h SER 138 Ca 0.00 -0.01 -0.09 0.00 -0.47 0.00 0.00 61.79 61.22 1rqa h SER 138 Cb 0.48 0.19 -0.03 0.00 -0.31 0.00 0.00 62.40 62.72 1rqa h SER 138 CO 0.00 -0.37 -0.16 0.29 -0.87 0.00 0.00 176.83 175.72 1rqa n LYS 139 N -5.37 1.38 -0.05 4.77 5.02 -1.26 -4.43 118.16 118.22 1rqa n LYS 139 Ca -0.12 -0.48 -0.14 0.00 -2.02 0.00 0.00 58.31 55.56 1rqa n LYS 139 Cb 0.36 -1.53 -0.08 0.00 -0.02 0.00 0.00 35.03 33.76 1rqa n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1rqa h TYR 140 N 2.36 0.42 0.00 2.13 0.05 -1.80 -3.43 116.97 116.70 1rqa h TYR 140 Ca 0.09 -0.14 0.00 0.00 0.05 0.00 0.00 58.73 58.73 1rqa h TYR 140 Cb 1.15 -0.08 0.00 0.00 1.01 0.00 0.00 36.73 38.81 1rqa h TYR 140 CO 1.03 0.80 0.00 2.89 -1.05 0.00 0.00 178.16 181.83