#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qbf n LYS 2 N 0.00 -4.56 0.37 0.00 4.76 -1.26 -4.09 118.16 113.37 2qbf n LYS 2 Ca 0.00 3.33 -0.15 0.00 -2.87 0.00 0.00 58.31 58.63 2qbf n LYS 2 Cb 0.00 -3.63 -0.07 0.00 -1.84 0.00 0.00 35.03 29.49 2qbf n LYS 2 CO 0.00 0.00 0.00 0.37 -1.37 0.00 0.00 177.40 176.40 2qbf h GLN 3 N 3.56 -0.93 -0.48 1.97 5.75 -1.99 0.19 115.11 123.18 2qbf h GLN 3 Ca 0.00 0.06 0.09 0.00 -0.15 0.00 0.00 58.65 58.65 2qbf h GLN 3 Cb 0.00 0.21 -0.10 0.00 1.07 0.00 0.00 27.48 28.66 2qbf h GLN 3 CO 0.00 -0.62 -0.36 0.66 -2.65 0.00 0.00 178.83 175.87 2qbf h SER 4 N -1.12 -1.20 -0.23 -0.69 4.64 -2.00 0.04 113.55 113.00 2qbf h SER 4 Ca -0.10 0.21 0.05 0.00 -0.47 0.00 0.00 61.79 61.48 2qbf h SER 4 Cb 0.74 0.56 -0.05 0.00 -0.31 0.00 0.00 62.40 63.34 2qbf h SER 4 CO 0.16 -0.32 -0.10 0.24 -0.87 0.00 0.00 176.83 175.94 2qbf h MET 5 N -0.23 -0.06 -0.94 4.77 2.86 -1.84 -1.29 114.93 118.20 2qbf h MET 5 Ca 0.19 0.00 0.16 0.00 -2.06 0.00 0.00 59.70 57.99 2qbf h MET 5 Cb 0.55 0.01 -0.08 0.00 0.06 0.00 0.00 31.60 32.15 2qbf h MET 5 CO -0.60 -0.04 0.60 0.87 1.06 0.00 0.00 176.91 178.80 2qbf h LYS 6 N -0.06 0.72 -0.48 1.72 1.57 0.46 0.32 116.57 120.82 2qbf h LYS 6 Ca 0.12 -0.04 -0.10 0.00 -1.87 0.00 0.00 60.65 58.76 2qbf h LYS 6 Cb 0.24 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 2qbf h LYS 6 CO -0.27 0.48 -0.09 0.00 -0.57 0.00 0.00 179.45 178.99 2qbf h ALA 7 N 1.60 0.66 -0.71 3.86 0.00 -0.07 -3.04 119.26 121.56 2qbf h ALA 7 Ca 0.49 -0.33 0.14 0.00 0.00 0.00 0.00 54.91 55.21 2qbf h ALA 7 Cb 0.76 -0.17 -0.13 0.00 0.00 0.00 0.00 17.79 18.24 2qbf h ALA 7 CO -0.25 0.55 -0.22 0.00 0.00 0.00 0.00 179.25 179.33 2qbf h ARG 8 N 0.76 -0.03 -0.58 0.00 3.08 0.15 -0.22 114.38 117.55 2qbf h ARG 8 Ca 0.12 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.29 2qbf h ARG 8 Cb 0.64 0.01 -0.11 0.00 0.08 0.00 0.00 29.97 30.59 2qbf h ARG 8 CO 0.04 -0.02 -0.10 1.49 -1.07 0.00 0.00 179.97 180.31 2qbf h GLU 9 N -0.03 0.03 0.01 0.04 4.57 -1.38 -2.40 114.58 115.40 2qbf h GLU 9 Ca 0.33 -0.00 0.01 0.00 -1.18 0.00 0.00 59.36 58.51 2qbf h GLU 9 Cb 0.54 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.12 2qbf h GLU 9 CO -0.75 0.02 -0.04 0.28 -1.18 0.00 0.00 179.01 177.35 2qbf h VAL 10 N 0.03 0.90 -0.60 0.32 2.07 -1.10 -2.68 116.25 115.19 2qbf h VAL 10 Ca 0.29 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.93 2qbf h VAL 10 Cb 0.45 0.90 -0.12 0.00 -1.52 0.00 0.00 31.29 31.00 2qbf h VAL 10 CO -0.57 0.00 -0.17 0.11 0.02 0.00 0.00 177.57 176.96 2qbf h LYS 11 N -0.07 -0.03 -0.53 1.57 1.79 -0.97 0.07 116.57 118.41 2qbf h LYS 11 Ca 0.01 0.00 0.04 0.00 -2.18 0.00 0.00 60.65 58.53 2qbf h LYS 11 Cb 0.09 0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 30.70 2qbf h LYS 11 CO -0.04 -0.02 0.28 0.00 -1.08 0.00 0.00 179.45 178.60 2qbf h ARG 12 N -0.03 0.53 -0.82 3.15 3.08 -1.35 -1.80 114.38 117.14 2qbf h ARG 12 Ca 0.28 -0.03 0.09 0.00 0.07 0.00 0.00 59.98 60.40 2qbf h ARG 12 Cb 0.46 -0.12 -0.06 0.00 0.08 0.00 0.00 29.97 30.34 2qbf h ARG 12 CO -0.63 0.35 0.54 0.28 -1.07 0.00 0.00 179.97 179.43 2qbf h VAL 13 N 0.54 0.96 0.54 2.04 2.07 -0.69 -0.46 116.25 121.26 2qbf h VAL 13 Ca 0.23 -0.27 -0.03 0.00 0.82 0.00 0.00 66.70 67.45 2qbf h VAL 13 Cb 0.12 0.11 0.01 0.00 -1.52 0.00 0.00 31.29 30.00 2qbf h VAL 13 CO -0.15 0.14 -0.26 0.00 0.02 0.00 0.00 177.57 177.33 2qbf h ALA 14 N 1.58 -0.83 -0.85 1.67 0.00 -0.47 -3.23 119.26 117.15 2qbf h ALA 14 Ca 0.38 -0.16 0.16 0.00 0.00 0.00 0.00 54.91 55.29 2qbf h ALA 14 Cb 0.42 0.28 -0.10 0.00 0.00 0.00 0.00 17.79 18.39 2qbf h ALA 14 CO -0.15 -0.77 0.42 -0.07 0.00 0.00 0.00 179.25 178.67 2qbf h LEU 15 N -1.03 0.47 -0.84 0.00 3.38 -1.26 0.22 115.31 116.26 2qbf h LEU 15 Ca -0.07 0.10 0.20 0.00 0.09 0.00 0.00 57.88 58.20 2qbf h LEU 15 Cb 0.55 0.04 -0.12 0.00 0.09 0.00 0.00 40.66 41.22 2qbf h LEU 15 CO 0.12 0.17 0.27 0.00 0.09 0.00 0.00 178.44 179.09 2qbf h ALA 16 N 1.58 1.22 0.15 1.53 0.00 -1.12 -1.52 119.26 121.10 2qbf h ALA 16 Ca 0.48 0.18 -0.34 0.00 0.00 0.00 0.00 54.91 55.23 2qbf h ALA 16 Cb 0.73 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 2qbf h ALA 16 CO -0.40 -0.37 -1.74 -0.44 0.00 0.00 0.00 179.25 176.30 2qbf h ASP 17 N 0.30 0.51 -0.59 0.00 3.32 -1.30 -1.37 116.42 117.29 2qbf h ASP 17 Ca 0.51 -0.81 0.12 0.00 0.02 0.00 0.00 57.03 56.87 2qbf h ASP 17 Cb 0.95 -0.17 -0.11 0.00 0.22 0.00 0.00 39.33 40.22 2qbf h ASP 17 CO -0.56 1.69 -0.14 0.11 -1.72 0.00 0.00 179.24 178.62 2qbf h LYS 18 N 0.09 0.00 0.00 3.56 1.57 -0.17 -3.30 116.57 118.32 2qbf h LYS 18 Ca -0.33 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.45 2qbf h LYS 18 Cb 2.07 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.38 2qbf h LYS 18 CO 0.16 0.00 0.00 0.66 -0.57 0.00 0.00 179.45 179.70 2qbf n TYR 19 N -5.40 0.00 -0.16 -1.35 4.02 -0.65 -4.82 117.16 108.80 2qbf n TYR 19 Ca 0.07 0.00 0.08 0.00 -0.01 0.00 0.00 57.90 58.04 2qbf n TYR 19 Cb 0.31 0.00 0.16 0.00 -0.02 0.00 0.00 39.34 39.79 2qbf n TYR 19 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 2qbf n PHE 20 N -0.28 0.34 -0.13 -0.72 3.01 -1.23 0.89 117.46 119.34 2qbf n PHE 20 Ca 0.00 0.56 0.27 0.00 1.01 0.00 0.00 57.45 59.29 2qbf n PHE 20 Cb 0.00 -0.88 0.57 0.00 -0.01 0.00 0.00 39.48 39.16 2qbf n PHE 20 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2qbf h ALA 21 N 0.94 2.72 0.00 4.37 0.00 -1.33 0.58 119.26 126.54 2qbf h ALA 21 Ca 0.30 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.18 2qbf h ALA 21 Cb 0.67 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.52 2qbf h ALA 21 CO -0.43 -1.40 -0.86 1.63 0.00 0.00 0.00 179.25 178.20 2qbf n LYS 22 N -3.45 0.08 0.09 0.00 5.02 0.26 -4.80 118.16 115.36 2qbf n LYS 22 Ca 0.19 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.36 2qbf n LYS 22 Cb 1.23 -0.93 -0.12 0.00 -0.02 0.00 0.00 35.03 35.19 2qbf n LYS 22 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2qbf h ARG 23 N 0.00 0.17 0.00 1.97 3.08 -0.75 -3.19 114.38 115.65 2qbf h ARG 23 Ca 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 59.98 59.78 2qbf h ARG 23 Cb 0.86 0.10 0.00 0.00 0.08 0.00 0.00 29.97 31.00 2qbf h ARG 23 CO 0.00 1.11 0.12 0.00 -1.07 0.00 0.00 179.97 180.13 2qbf h ALA 24 N 0.78 1.08 -0.70 0.04 0.00 -0.02 0.16 119.26 120.59 2qbf h ALA 24 Ca -0.08 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 2qbf h ALA 24 Cb 1.84 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 19.60 2qbf h ALA 24 CO 0.17 -0.08 0.17 0.93 0.00 0.00 0.00 179.25 180.44 2qbf h GLU 25 N 0.00 1.13 -0.97 0.00 5.08 -1.66 -3.21 114.58 114.95 2qbf h GLU 25 Ca 0.00 -0.28 0.18 0.00 -1.00 0.00 0.00 59.36 58.27 2qbf h GLU 25 Cb 0.23 -0.15 -0.18 0.00 0.50 0.00 0.00 28.75 29.16 2qbf h GLU 25 CO 0.00 1.00 -0.28 1.25 -1.00 0.00 0.00 179.01 179.98 2qbf h LEU 26 N 1.06 -1.04 -0.19 1.33 6.46 -0.89 -1.17 115.31 120.87 2qbf h LEU 26 Ca 0.22 0.29 0.03 0.00 -0.12 0.00 0.00 57.88 58.30 2qbf h LEU 26 Cb 0.38 0.64 -0.03 0.00 -0.73 0.00 0.00 40.66 40.92 2qbf h LEU 26 CO 0.00 -0.31 0.03 0.07 -0.62 0.00 0.00 178.44 177.61 2qbf h LYS 27 N -0.00 0.10 0.00 1.25 5.09 -1.74 0.51 116.57 121.77 2qbf h LYS 27 Ca 0.43 -0.01 0.00 0.00 0.09 0.00 0.00 60.65 61.17 2qbf h LYS 27 Cb 0.68 -0.02 0.00 0.00 0.10 0.00 0.00 32.23 32.99 2qbf h LYS 27 CO -0.99 0.06 0.00 0.00 -2.09 0.00 0.00 179.45 176.43 2qbf n ALA 28 N -2.27 1.55 -1.70 0.07 0.00 -0.50 -0.87 120.51 116.79 2qbf n ALA 28 Ca -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.37 2qbf n ALA 28 Cb 0.09 -1.15 0.00 0.00 0.00 0.00 0.00 19.45 18.39 2qbf n ALA 28 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 2qbf n ILE 29 N -1.33 0.00 0.49 0.00 5.41 0.46 -4.52 119.36 119.87 2qbf n ILE 29 Ca 0.04 0.00 -0.20 0.00 1.00 0.00 0.00 62.75 63.59 2qbf n ILE 29 Cb 0.08 -0.51 -0.09 0.00 -0.71 0.00 0.00 39.64 38.40 2qbf n ILE 29 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 2qbf h ILE 30 N 0.00 0.04 0.00 1.39 5.03 -0.29 -2.24 117.51 121.44 2qbf h ILE 30 Ca 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 64.86 64.69 2qbf h ILE 30 Cb 0.00 0.04 0.00 0.00 -3.03 0.00 0.00 36.82 33.83 2qbf h ILE 30 CO 0.00 0.00 0.00 -1.20 -0.68 0.00 0.00 178.15 176.27 2qbf n SER 31 N -5.61 0.29 -4.82 1.72 7.64 -1.15 -4.00 113.62 107.68 2qbf n SER 31 Ca -0.16 0.63 -0.29 0.00 1.01 0.00 0.00 58.87 60.06 2qbf n SER 31 Cb 0.50 -0.67 0.10 0.00 -1.01 0.00 0.00 64.21 63.13 2qbf n SER 31 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2qbf s ASP 32 N -3.53 4.21 -0.88 6.43 3.68 -0.05 -3.50 116.67 123.04 2qbf s ASP 32 Ca -0.01 1.07 -0.25 0.00 2.13 0.00 0.00 52.55 55.49 2qbf s ASP 32 Cb 0.03 -1.71 -0.08 0.00 -1.45 0.00 0.00 42.92 39.71 2qbf s ASP 32 CO 0.11 -2.12 2.10 -0.69 0.13 0.00 0.00 175.17 174.71 2qbf s VAL 33 N -3.29 3.30 0.00 1.11 1.01 -1.26 -3.79 120.40 117.48 2qbf s VAL 33 Ca 0.62 -0.26 0.00 0.00 0.00 0.00 0.00 61.98 62.34 2qbf s VAL 33 Cb -0.14 -3.70 0.00 0.00 0.00 0.00 0.00 36.38 32.55 2qbf s VAL 33 CO 0.53 -0.62 0.00 0.59 0.00 0.00 0.00 175.10 175.60 2qbf n ASN 34 N 15.69 0.00 -2.69 3.32 4.13 -1.26 -5.07 115.26 129.38 2qbf n ASN 34 Ca 0.43 0.00 -0.06 0.00 1.68 0.00 0.00 54.58 56.63 2qbf n ASN 34 Cb 0.46 0.00 0.10 0.00 -1.54 0.00 0.00 39.78 38.80 2qbf n ASN 34 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2qbf n ALA 35 N -3.00 -2.13 -0.03 5.41 0.00 -1.26 -5.18 120.51 114.32 2qbf n ALA 35 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 53.44 52.58 2qbf n ALA 35 Cb 0.00 -2.28 0.00 0.00 0.00 0.00 0.00 19.45 17.17 2qbf n ALA 35 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2qbf n ARG 40 N 0.44 0.00 -2.51 0.00 5.12 -1.23 -5.15 116.66 113.34 2qbf n ARG 40 Ca -0.01 0.00 -0.43 0.00 -1.93 0.00 0.00 57.85 55.48 2qbf n ARG 40 Cb 0.73 -0.03 -0.02 0.00 -1.16 0.00 0.00 32.46 31.98 2qbf n ARG 40 CO 0.00 0.00 0.00 -0.46 -1.93 0.00 0.00 177.63 175.24 2qbf s TRP 41 N 0.02 2.72 0.13 -1.55 -0.11 -1.26 -4.92 118.94 113.97 2qbf s TRP 41 Ca 0.00 0.79 -0.19 0.00 1.22 0.00 0.00 56.10 57.92 2qbf s TRP 41 Cb 0.00 -4.23 -0.02 0.00 -1.50 0.00 0.00 33.47 27.72 2qbf s TRP 41 CO 0.00 -1.48 1.76 -0.97 -4.62 0.00 0.00 176.95 171.64 2qbf h ASN 42 N 9.51 0.14 -0.06 5.86 -0.73 -1.98 -1.61 115.58 126.71 2qbf h ASN 42 Ca -0.24 0.02 0.04 0.00 1.87 0.00 0.00 56.30 57.98 2qbf h ASN 42 Cb 1.08 -0.01 -0.06 0.00 0.27 0.00 0.00 38.32 39.61 2qbf h ASN 42 CO 1.09 0.11 -0.36 0.00 -0.37 0.00 0.00 177.43 177.90 2qbf h ALA 43 N 1.14 -0.51 -0.13 1.57 0.00 -1.96 0.67 119.26 120.05 2qbf h ALA 43 Ca 0.11 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.05 2qbf h ALA 43 Cb 0.05 0.66 -0.05 0.00 0.00 0.00 0.00 17.79 18.45 2qbf h ALA 43 CO -0.09 -0.87 -0.18 0.28 0.00 0.00 0.00 179.25 178.39 2qbf h VAL 44 N -0.48 0.53 0.00 0.00 2.07 -1.94 -1.13 116.25 115.30 2qbf h VAL 44 Ca 0.07 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.57 2qbf h VAL 44 Cb 0.59 0.53 -0.00 0.00 -1.52 0.00 0.00 31.29 30.89 2qbf h VAL 44 CO -0.33 0.00 -0.11 0.25 0.02 0.00 0.00 177.57 177.40 2qbf h LEU 45 N -0.23 0.00 -0.14 2.57 6.46 -0.79 -0.54 115.31 122.64 2qbf h LEU 45 Ca 0.10 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.86 2qbf h LEU 45 Cb 0.37 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.30 2qbf h LEU 45 CO -0.27 0.11 0.00 0.29 -0.62 0.00 0.00 178.44 177.95 2qbf n LYS 46 N -4.29 0.82 0.00 1.25 4.76 0.23 -3.54 118.16 117.39 2qbf n LYS 46 Ca -0.03 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 2qbf n LYS 46 Cb 0.19 -1.06 0.00 0.00 -1.84 0.00 0.00 35.03 32.32 2qbf n LYS 46 CO 0.00 0.00 0.00 -0.11 -1.37 0.00 0.00 177.40 175.92 2qbf n LEU 47 N -0.42 0.59 0.05 -0.35 0.00 -0.39 -4.79 117.00 111.70 2qbf n LEU 47 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 56.01 56.03 2qbf n LEU 47 Cb 0.03 0.00 0.12 0.00 0.00 0.00 0.00 43.42 43.57 2qbf n LEU 47 CO 0.00 0.10 0.59 0.00 0.00 0.00 0.00 177.39 178.08 2qbf n GLN 48 N -1.58 0.03 -3.61 1.96 -0.00 -0.35 -4.31 117.38 109.53 2qbf n GLN 48 Ca 0.00 0.40 -0.38 0.00 -0.00 0.00 0.00 57.00 57.03 2qbf n GLN 48 Cb 0.12 -1.79 -0.11 0.00 -0.00 0.00 0.00 30.24 28.46 2qbf n GLN 48 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 2qbf s THR 49 N -2.87 5.17 0.00 -0.39 2.01 -1.26 -4.67 115.64 113.63 2qbf s THR 49 Ca -0.00 0.09 0.00 0.00 0.31 0.00 0.00 61.69 62.09 2qbf s THR 49 Cb 0.01 -3.47 0.00 0.00 0.01 0.00 0.00 72.50 69.05 2qbf s THR 49 CO 0.04 0.24 0.00 0.00 -0.69 0.00 0.00 174.62 174.21 2qbf n LEU 50 N 5.04 0.00 -0.00 4.42 -0.00 -1.26 -5.00 117.00 120.20 2qbf n LEU 50 Ca -0.14 0.00 -0.17 0.00 -0.00 0.00 0.00 56.01 55.70 2qbf n LEU 50 Cb 0.52 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.82 2qbf n LEU 50 CO 0.33 0.00 0.27 1.55 -0.00 0.00 0.00 177.39 179.54 2qbf h PRO 51 N 0.00 0.34 0.00 1.47 0.13 -1.93 -3.47 132.00 128.54 2qbf h PRO 51 Ca 0.00 -0.38 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 2qbf h PRO 51 Cb 0.00 0.11 0.00 0.00 0.13 0.00 0.00 31.00 31.24 2qbf h PRO 51 CO 0.00 1.07 0.00 -2.13 -0.23 0.00 0.00 178.00 176.71 2qbf n ARG 52 N -4.28 0.00 0.00 0.86 3.00 -1.26 -3.82 116.66 111.15 2qbf n ARG 52 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.75 2qbf n ARG 52 Cb 0.64 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.10 2qbf n ARG 52 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 2qbf n ASP 53 N 2.75 0.00 0.07 6.15 2.03 -1.26 -0.31 116.55 125.99 2qbf n ASP 53 Ca 0.00 0.21 0.13 0.00 0.52 0.00 0.00 54.79 55.65 2qbf n ASP 53 Cb 0.00 -0.21 0.45 0.00 -0.72 0.00 0.00 41.12 40.64 2qbf n ASP 53 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2qbf n SER 54 N -1.20 0.59 -4.72 1.67 2.88 -1.25 -4.27 113.62 107.32 2qbf n SER 54 Ca 0.00 0.53 -0.42 0.00 -1.33 0.00 0.00 58.87 57.65 2qbf n SER 54 Cb 0.00 -0.66 -0.03 0.00 -0.75 0.00 0.00 64.21 62.77 2qbf n SER 54 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2qbf s SER 55 N -4.10 6.63 0.00 -3.46 0.01 0.58 -3.81 113.70 109.56 2qbf s SER 55 Ca 0.11 2.57 0.19 0.00 1.31 0.00 0.00 55.95 60.14 2qbf s SER 55 Cb 0.14 -2.59 1.06 0.00 0.21 0.00 0.00 66.02 64.84 2qbf s SER 55 CO 0.59 -0.79 1.56 -0.81 0.41 0.00 0.00 173.24 174.19 2qbf n PRO 56 N 3.83 0.46 -1.04 12.44 -0.04 -1.26 -3.09 135.00 146.29 2qbf n PRO 56 Ca 0.13 0.05 -0.11 0.00 -0.04 0.00 0.00 63.50 63.52 2qbf n PRO 56 Cb 0.39 -1.50 0.25 0.00 -0.04 0.00 0.00 33.50 32.60 2qbf n PRO 56 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2qbf n SER 57 N -1.13 4.14 -0.12 3.54 7.64 -1.26 -4.24 113.62 122.19 2qbf n SER 57 Ca 0.12 -3.42 0.02 0.00 1.01 0.00 0.00 58.87 56.61 2qbf n SER 57 Cb 0.10 -0.76 0.00 0.00 -1.01 0.00 0.00 64.21 62.55 2qbf n SER 57 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2qbf n ARG 58 N -0.64 2.33 -2.10 1.43 1.74 -1.18 -5.03 116.66 113.22 2qbf n ARG 58 Ca 0.46 -0.44 -0.33 0.00 -0.77 0.00 0.00 57.85 56.76 2qbf n ARG 58 Cb 1.43 -0.93 0.01 0.00 -1.02 0.00 0.00 32.46 31.95 2qbf n ARG 58 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 2qbf s GLN 59 N -0.89 3.34 -0.06 5.56 -0.21 -1.26 -4.98 119.66 121.16 2qbf s GLN 59 Ca 0.04 1.26 0.09 0.00 0.02 0.00 0.00 55.36 56.77 2qbf s GLN 59 Cb 0.04 -2.03 0.16 0.00 1.00 0.00 0.00 33.01 32.18 2qbf s GLN 59 CO 0.12 -0.80 1.08 2.89 -2.12 0.00 0.00 175.29 176.46 2qbf n ARG 60 N -1.89 0.51 0.00 2.91 1.85 -1.26 -5.06 116.66 113.73 2qbf n ARG 60 Ca 0.09 -1.76 0.00 0.00 -1.00 0.00 0.00 57.85 55.18 2qbf n ARG 60 Cb 0.53 -0.84 0.00 0.00 -1.05 0.00 0.00 32.46 31.09 2qbf n ARG 60 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 2qbf n ASN 61 N -0.49 0.00 -0.88 2.89 5.03 -1.26 -4.78 115.26 115.78 2qbf n ASN 61 Ca 0.07 0.00 0.05 0.00 0.87 0.00 0.00 54.58 55.57 2qbf n ASN 61 Cb 0.73 0.00 -0.03 0.00 -1.02 0.00 0.00 39.78 39.46 2qbf n ASN 61 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 2qbf n ARG 62 N 0.00 -2.19 -1.80 3.52 1.74 -1.26 -4.72 116.66 111.95 2qbf n ARG 62 Ca 0.00 1.74 -0.42 0.00 -0.77 0.00 0.00 57.85 58.40 2qbf n ARG 62 Cb 0.00 -2.31 -0.03 0.00 -1.02 0.00 0.00 32.46 29.10 2qbf n ARG 62 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2qbf n ARG 64 N 7.16 0.01 0.00 0.00 3.00 -0.79 -0.35 116.66 125.69 2qbf n ARG 64 Ca 0.19 0.44 0.00 0.00 -0.00 0.00 0.00 57.85 58.47 2qbf n ARG 64 Cb 0.41 -1.62 0.00 0.00 0.00 0.00 0.00 32.46 31.25 2qbf n ARG 64 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.63 178.57 2qbf n GLN 65 N -1.49 0.00 -0.03 -0.14 -0.06 -1.26 -4.88 117.38 109.52 2qbf n GLN 65 Ca -0.00 0.00 -0.14 0.00 -2.00 0.00 0.00 57.00 54.86 2qbf n GLN 65 Cb 0.09 -0.04 -0.11 0.00 -4.06 0.00 0.00 30.24 26.12 2qbf n GLN 65 CO 0.00 0.00 0.00 1.79 -0.20 0.00 0.00 177.06 178.65 2qbf h THR 66 N 0.00 1.52 0.00 1.69 1.35 -1.95 -3.48 112.91 112.04 2qbf h THR 66 Ca 0.00 -1.68 0.00 0.00 -0.55 0.00 0.00 66.41 64.18 2qbf h THR 66 Cb 0.00 2.59 0.00 0.00 -1.73 0.00 0.00 68.15 69.01 2qbf h THR 66 CO 0.00 0.45 0.00 0.61 -0.25 0.00 0.00 175.52 176.33 2qbf n GLY 67 N 0.79 1.20 3.56 5.82 0.00 0.52 -4.57 105.19 112.52 2qbf n GLY 67 Ca -0.09 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.45 2qbf n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2qbf n ARG 68 N -0.73 1.62 0.13 1.61 0.63 -1.26 -3.41 116.66 115.24 2qbf n ARG 68 Ca 0.00 0.51 -0.13 0.00 -0.92 0.00 0.00 57.85 57.31 2qbf n ARG 68 Cb 0.00 -2.68 -0.06 0.00 0.45 0.00 0.00 32.46 30.16 2qbf n ARG 68 CO 0.00 0.00 0.00 -1.00 -2.51 0.00 0.00 177.63 174.12 2qbf h PRO 69 N 11.84 -0.35 0.00 -0.14 0.13 -1.91 -2.39 132.00 139.17 2qbf h PRO 69 Ca -0.38 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 2qbf h PRO 69 Cb 1.29 0.08 0.00 0.00 0.13 0.00 0.00 31.00 32.50 2qbf h PRO 69 CO 0.98 -0.23 0.00 0.72 -0.23 0.00 0.00 178.00 179.24 2qbf n HIS 70 N -5.29 0.00 -0.58 1.56 8.25 -1.26 -4.37 115.22 113.53 2qbf n HIS 70 Ca -0.08 0.00 -0.27 0.00 -0.26 0.00 0.00 57.72 57.11 2qbf n HIS 70 Cb 0.21 0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.27 2qbf n HIS 70 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2qbf n GLY 71 N 0.11 -0.04 3.33 -1.41 0.00 -1.26 -4.89 105.19 101.03 2qbf n GLY 71 Ca 0.00 0.49 -0.10 0.00 0.00 0.00 0.00 46.02 46.41 2qbf n GLY 71 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2qbf s PHE 72 N 2.45 0.45 -0.29 1.61 2.19 -1.26 -3.32 117.98 119.82 2qbf s PHE 72 Ca 0.52 -0.81 0.02 0.00 0.33 0.00 0.00 56.93 56.99 2qbf s PHE 72 Cb -0.66 -0.09 0.18 0.00 -1.31 0.00 0.00 43.02 41.14 2qbf s PHE 72 CO 0.30 -0.72 0.52 -0.51 1.83 0.00 0.00 175.22 176.64 2qbf s LEU 73 N -2.98 -1.22 0.21 6.12 1.43 -1.22 -4.74 118.68 116.27 2qbf s LEU 73 Ca 0.19 0.22 -0.15 0.00 -1.03 0.00 0.00 54.13 53.36 2qbf s LEU 73 Cb 0.03 1.71 0.24 0.00 0.03 0.00 0.00 46.19 48.20 2qbf s LEU 73 CO 0.01 -0.30 1.40 0.54 0.23 0.00 0.00 176.35 178.23 2qbf n ARG 74 N 5.40 -0.20 0.00 1.70 5.12 -1.26 0.50 116.66 127.92 2qbf n ARG 74 Ca 0.01 1.39 0.00 0.00 -1.93 0.00 0.00 57.85 57.32 2qbf n ARG 74 Cb 0.52 -2.07 0.00 0.00 -1.16 0.00 0.00 32.46 29.75 2qbf n ARG 74 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 2qbf n LYS 75 N -5.35 0.00 0.21 5.56 3.00 -1.26 -2.77 118.16 117.56 2qbf n LYS 75 Ca 0.10 0.68 0.10 0.00 -0.00 0.00 0.00 58.31 59.19 2qbf n LYS 75 Cb 0.37 -1.23 0.26 0.00 0.00 0.00 0.00 35.03 34.43 2qbf n LYS 75 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.40 178.14 2qbf h PHE 76 N 0.00 0.00 -0.43 5.64 -1.00 -1.94 -3.47 116.94 115.74 2qbf h PHE 76 Ca 0.00 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 60.60 2qbf h PHE 76 Cb 0.00 0.00 -0.07 0.00 3.61 0.00 0.00 35.95 39.49 2qbf h PHE 76 CO -0.38 0.16 -0.16 0.41 -1.61 0.00 0.00 178.31 176.73 2qbf n GLY 77 N 0.80 1.01 3.30 -1.45 0.00 0.18 -4.98 105.19 104.05 2qbf n GLY 77 Ca 0.02 -0.65 -0.22 0.00 0.00 0.00 0.00 46.02 45.18 2qbf n GLY 77 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2qbf s LEU 78 N -1.97 2.37 0.83 0.99 1.02 -1.25 -1.89 118.68 118.79 2qbf s LEU 78 Ca 0.00 -0.78 -0.13 0.00 0.02 0.00 0.00 54.13 53.25 2qbf s LEU 78 Cb 0.00 -0.80 0.09 0.00 0.02 0.00 0.00 46.19 45.49 2qbf s LEU 78 CO 0.00 -0.01 1.12 -1.54 0.02 0.00 0.00 176.35 175.93 2qbf n SER 79 N 0.67 0.63 -0.11 2.29 3.41 -1.25 -3.44 113.62 115.82 2qbf n SER 79 Ca -0.16 0.54 0.27 0.00 -0.26 0.00 0.00 58.87 59.26 2qbf n SER 79 Cb 0.56 -1.47 0.72 0.00 -0.26 0.00 0.00 64.21 63.75 2qbf n SER 79 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 175.04 174.96 2qbf h ARG 80 N -1.10 0.00 0.24 4.33 0.11 -1.84 -2.20 114.38 113.93 2qbf h ARG 80 Ca -0.45 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.61 2qbf h ARG 80 Cb 1.30 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.38 2qbf h ARG 80 CO 0.44 0.00 -0.12 0.82 0.10 0.00 0.00 179.97 181.21 2qbf h ILE 81 N 0.00 0.35 -0.63 0.08 2.04 -1.89 -3.25 117.51 114.19 2qbf h ILE 81 Ca 0.37 -0.90 0.10 0.00 1.00 0.00 0.00 64.86 65.44 2qbf h ILE 81 Cb 1.60 0.59 -0.04 0.00 -0.74 0.00 0.00 36.82 38.24 2qbf h ILE 81 CO -0.00 0.09 0.42 0.11 0.00 0.00 0.00 178.15 178.77 2qbf h LYS 82 N -1.02 0.43 -0.12 2.37 1.79 -1.80 -1.64 116.57 116.58 2qbf h LYS 82 Ca -0.03 -0.03 0.04 0.00 -2.18 0.00 0.00 60.65 58.45 2qbf h LYS 82 Cb 0.41 -0.10 -0.04 0.00 -1.58 0.00 0.00 32.23 30.92 2qbf h LYS 82 CO 0.06 0.28 -0.15 0.28 -1.08 0.00 0.00 179.45 178.84 2qbf h VAL 83 N 0.44 0.60 0.73 0.50 2.07 -1.50 -0.79 116.25 118.30 2qbf h VAL 83 Ca 0.29 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.78 2qbf h VAL 83 Cb 0.57 0.60 -0.00 0.00 -1.52 0.00 0.00 31.29 30.94 2qbf h VAL 83 CO -0.09 0.00 -0.46 -0.09 0.02 0.00 0.00 177.57 176.96 2qbf h ARG 84 N -0.19 -1.07 -0.86 1.57 2.43 -1.34 0.53 114.38 115.45 2qbf h ARG 84 Ca 0.09 0.07 0.21 0.00 -0.81 0.00 0.00 59.98 59.54 2qbf h ARG 84 Cb 0.32 0.24 -0.12 0.00 -0.42 0.00 0.00 29.97 29.99 2qbf h ARG 84 CO -0.23 -0.71 0.32 0.93 -1.51 0.00 0.00 179.97 178.77 2qbf h GLU 85 N -1.11 0.34 -0.07 0.20 5.08 -1.37 -0.61 114.58 117.04 2qbf h GLU 85 Ca -0.10 -0.02 -0.19 0.00 -1.00 0.00 0.00 59.36 58.06 2qbf h GLU 85 Cb 0.89 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 30.08 2qbf h GLU 85 CO 0.09 0.22 -0.68 0.00 -1.00 0.00 0.00 179.01 177.64 2qbf h ALA 86 N 1.69 0.18 -0.39 3.43 0.00 -0.97 -3.24 119.26 119.96 2qbf h ALA 86 Ca 0.52 -0.58 0.03 0.00 0.00 0.00 0.00 54.91 54.89 2qbf h ALA 86 Cb 0.97 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.74 2qbf h ALA 86 CO -0.54 0.49 0.20 0.00 0.00 0.00 0.00 179.25 179.41 2qbf h ALA 87 N 0.44 0.49 0.00 0.00 0.00 0.12 -0.69 119.26 119.62 2qbf h ALA 87 Ca -0.07 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 2qbf h ALA 87 Cb 1.34 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 2qbf h ALA 87 CO 0.14 -0.16 -0.14 0.52 0.00 0.00 0.00 179.25 179.61 2qbf h MET 88 N 0.41 0.00 -0.00 0.00 2.86 -1.26 -1.24 114.93 115.69 2qbf h MET 88 Ca 0.17 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.81 2qbf h MET 88 Cb 0.07 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.73 2qbf h MET 88 CO -0.11 0.14 -0.16 0.54 1.06 0.00 0.00 176.91 178.37 2qbf n ARG 89 N -3.95 0.29 -0.77 1.72 1.74 -0.90 -4.89 116.66 109.91 2qbf n ARG 89 Ca -0.02 -0.09 0.00 0.00 -0.77 0.00 0.00 57.85 56.97 2qbf n ARG 89 Cb 0.23 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.17 2qbf n ARG 89 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2qbf n GLY 90 N 1.40 0.61 0.29 -0.13 0.00 -0.47 -4.91 105.19 101.99 2qbf n GLY 90 Ca 0.10 -0.04 0.16 0.00 0.00 0.00 0.00 46.02 46.25 2qbf n GLY 90 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2qbf h GLU 91 N 1.62 0.00 -5.03 1.61 5.08 -1.34 -3.40 114.58 113.12 2qbf h GLU 91 Ca 0.00 0.00 -0.64 0.00 -1.00 0.00 0.00 59.36 57.72 2qbf h GLU 91 Cb 0.00 0.00 -0.21 0.00 0.50 0.00 0.00 28.75 29.04 2qbf h GLU 91 CO 0.00 0.06 -0.61 0.42 -1.00 0.00 0.00 179.01 177.88 2qbf s ILE 92 N -4.13 4.43 0.37 3.13 1.01 -1.25 -4.98 121.20 119.78 2qbf s ILE 92 Ca -0.03 -0.14 -0.26 0.00 0.00 0.00 0.00 60.65 60.22 2qbf s ILE 92 Cb 0.13 -3.05 -0.09 0.00 0.01 0.00 0.00 42.46 39.45 2qbf s ILE 92 CO 0.53 0.37 1.14 -2.16 0.00 0.00 0.00 174.94 174.81 2qbf s PRO 93 N 1.31 4.23 0.00 2.79 0.04 -1.26 -3.77 135.00 138.34 2qbf s PRO 93 Ca 0.05 1.79 0.00 0.00 0.04 0.00 0.00 61.00 62.88 2qbf s PRO 93 Cb -0.15 -2.79 0.00 0.00 0.04 0.00 0.00 34.50 31.60 2qbf s PRO 93 CO 0.04 -0.15 0.00 0.41 0.04 0.00 0.00 177.00 177.33 2qbf n GLY 94 N 0.71 1.14 3.74 0.56 0.00 -1.26 -4.93 105.19 105.15 2qbf n GLY 94 Ca 0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 2qbf n GLY 94 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2qbf s LEU 95 N 0.00 4.45 0.09 0.99 2.96 -1.25 -5.01 118.68 120.91 2qbf s LEU 95 Ca 0.00 2.37 -0.26 0.00 -0.22 0.00 0.00 54.13 56.02 2qbf s LEU 95 Cb 0.00 -3.62 0.08 0.00 0.50 0.00 0.00 46.19 43.15 2qbf s LEU 95 CO 0.00 -0.43 0.85 -1.59 -1.32 0.00 0.00 176.35 173.86 2qbf s LYS 96 N -0.56 1.09 -0.34 1.98 -2.85 -1.26 -4.96 119.74 112.84 2qbf s LYS 96 Ca 0.53 -0.49 -0.36 0.00 -1.00 0.00 0.00 55.97 54.64 2qbf s LYS 96 Cb -0.35 0.44 -0.12 0.00 -2.06 0.00 0.00 37.83 35.74 2qbf s LYS 96 CO 0.40 -0.49 2.15 1.63 0.10 0.00 0.00 175.35 179.15 2qbf n LYS 97 N -0.35 1.06 -3.08 1.78 4.76 -1.26 -4.92 118.16 116.14 2qbf n LYS 97 Ca -0.09 0.30 -0.39 0.00 -2.87 0.00 0.00 58.31 55.26 2qbf n LYS 97 Cb 0.62 -2.40 -0.06 0.00 -1.84 0.00 0.00 35.03 31.35 2qbf n LYS 97 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2qbf s ALA 98 N 6.94 3.47 -0.39 7.82 0.00 -1.26 -5.03 121.76 133.31 2qbf s ALA 98 Ca 1.09 0.23 0.07 0.00 0.00 0.00 0.00 51.96 53.35 2qbf s ALA 98 Cb -0.90 -2.86 0.18 0.00 0.00 0.00 0.00 23.12 19.54 2qbf s ALA 98 CO 0.51 0.26 0.58 -1.54 0.00 0.00 0.00 175.76 175.56 2qbf s SER 99 N -0.81 -1.04 0.00 0.00 1.04 -1.26 -5.34 113.70 106.29 2qbf s SER 99 Ca 0.34 -0.81 0.17 0.00 0.48 0.00 0.00 55.95 56.13 2qbf s SER 99 Cb -0.21 1.71 0.13 0.00 0.10 0.00 0.00 66.02 67.76 2qbf s SER 99 CO 0.23 -0.20 1.03 -2.67 0.98 0.00 0.00 173.24 172.60