#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dqn s VAL 4 N 0.00 4.18 0.74 0.58 1.01 -1.26 -5.00 120.40 120.65 2dqn s VAL 4 Ca 0.00 1.28 -0.08 0.00 0.00 0.00 0.00 61.98 63.18 2dqn s VAL 4 Cb 0.00 -4.36 0.07 0.00 0.00 0.00 0.00 36.38 32.09 2dqn s VAL 4 CO 0.00 -0.70 1.06 0.42 0.00 0.00 0.00 175.10 175.87 2dqn s THR 5 N 4.48 2.20 0.32 3.92 -4.23 -1.26 -4.87 115.64 116.21 2dqn s THR 5 Ca 0.53 -0.21 0.00 0.00 -1.18 0.00 0.00 61.69 60.82 2dqn s THR 5 Cb -0.12 -2.99 0.26 0.00 1.34 0.00 0.00 72.50 70.99 2dqn s THR 5 CO 0.26 0.00 1.99 -0.09 -0.54 0.00 0.00 174.62 176.24 2dqn h ARG 6 N -0.73 0.96 0.59 3.99 2.43 -1.94 -2.63 114.38 117.04 2dqn h ARG 6 Ca -0.45 -0.06 -0.03 0.00 -0.81 0.00 0.00 59.98 58.64 2dqn h ARG 6 Cb 1.31 -0.21 0.01 0.00 -0.42 0.00 0.00 29.97 30.66 2dqn h ARG 6 CO 0.60 0.64 -0.28 0.93 -1.51 0.00 0.00 179.97 180.35 2dqn h GLU 7 N 0.99 -0.76 -0.92 0.20 3.07 -1.99 -2.49 114.58 112.67 2dqn h GLU 7 Ca 0.27 0.05 0.10 0.00 -0.50 0.00 0.00 59.36 59.28 2dqn h GLU 7 Cb -0.11 0.17 -0.07 0.00 -0.84 0.00 0.00 28.75 27.91 2dqn h GLU 7 CO -0.06 -0.47 0.59 0.93 -1.40 0.00 0.00 179.01 178.61 2dqn h GLU 8 N -0.89 0.89 0.50 2.33 4.39 -1.91 -0.58 114.58 119.30 2dqn h GLU 8 Ca -0.08 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.55 2dqn h GLU 8 Cb 0.64 -0.20 -0.01 0.00 -0.10 0.00 0.00 28.75 29.08 2dqn h GLU 8 CO 0.13 0.59 -0.35 0.28 -1.16 0.00 0.00 179.01 178.50 2dqn h VAL 9 N 0.92 0.28 0.00 3.13 2.07 -1.37 0.30 116.25 121.58 2dqn h VAL 9 Ca 0.44 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.95 2dqn h VAL 9 Cb 0.43 0.28 -0.00 0.00 -1.52 0.00 0.00 31.29 30.48 2dqn h VAL 9 CO -0.20 0.00 -0.01 -0.33 0.02 0.00 0.00 177.57 177.05 2dqn h GLU 10 N -0.83 0.00 0.04 1.57 5.08 -0.92 -1.28 114.58 118.25 2dqn h GLU 10 Ca -0.05 0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 58.08 2dqn h GLU 10 Cb 0.69 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.93 2dqn h GLU 10 CO 0.02 0.01 -1.01 1.25 -1.00 0.00 0.00 179.01 178.28 2dqn h HIS 11 N 0.00 0.25 -0.18 4.33 2.76 -0.36 -2.91 115.15 119.05 2dqn h HIS 11 Ca -0.00 -0.17 -0.11 0.00 -2.20 0.00 0.00 60.37 57.89 2dqn h HIS 11 Cb 0.02 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 28.96 2dqn h HIS 11 CO 0.00 1.06 -0.33 0.82 -1.30 0.00 0.00 177.93 178.18 2dqn h ILE 12 N 0.06 1.34 -0.67 6.26 1.08 0.12 -2.34 117.51 123.37 2dqn h ILE 12 Ca -0.06 -1.57 0.08 0.00 -0.39 0.00 0.00 64.86 62.92 2dqn h ILE 12 Cb 1.71 1.91 -0.04 0.00 -3.07 0.00 0.00 36.82 37.33 2dqn h ILE 12 CO 0.15 0.48 0.44 0.00 -0.69 0.00 0.00 178.15 178.53 2dqn h ALA 13 N 0.58 1.82 -0.27 1.87 0.00 -1.36 0.24 119.26 122.14 2dqn h ALA 13 Ca 0.01 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 2dqn h ALA 13 Cb 0.92 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.56 2dqn h ALA 13 CO 0.07 0.06 -0.42 -0.97 0.00 0.00 0.00 179.25 178.00 2dqn h ASN 14 N 0.62 0.84 0.15 0.00 -0.73 -1.40 0.71 115.58 115.77 2dqn h ASN 14 Ca 0.30 -0.52 -0.09 0.00 1.87 0.00 0.00 56.30 57.86 2dqn h ASN 14 Cb 0.36 -0.24 -0.01 0.00 0.27 0.00 0.00 38.32 38.70 2dqn h ASN 14 CO -0.10 1.19 -0.31 -0.07 -0.37 0.00 0.00 177.43 177.78 2dqn h LEU 15 N 0.51 0.24 0.00 0.34 3.38 -0.64 -2.49 115.31 116.66 2dqn h LEU 15 Ca 0.02 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.91 2dqn h LEU 15 Cb 1.02 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.70 2dqn h LEU 15 CO 0.10 0.55 -0.57 0.00 0.09 0.00 0.00 178.44 178.61 2dqn n ALA 16 N -2.48 3.63 -3.37 1.53 0.00 0.72 -4.97 120.51 115.57 2dqn n ALA 16 Ca -0.01 -0.37 -0.16 0.00 0.00 0.00 0.00 53.44 52.90 2dqn n ALA 16 Cb 0.40 -1.09 0.08 0.00 0.00 0.00 0.00 19.45 18.85 2dqn n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2dqn n ARG 17 N -1.54 -5.16 -4.83 0.00 5.12 0.21 -5.01 116.66 105.45 2dqn n ARG 17 Ca 0.05 0.86 -0.30 0.00 -1.93 0.00 0.00 57.85 56.53 2dqn n ARG 17 Cb 0.34 -5.86 -0.17 0.00 -1.16 0.00 0.00 32.46 25.62 2dqn n ARG 17 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 2dqn s LEU 18 N -6.04 1.91 0.21 0.55 1.02 0.11 -5.02 118.68 111.43 2dqn s LEU 18 Ca 0.15 -0.48 -0.30 0.00 0.02 0.00 0.00 54.13 53.53 2dqn s LEU 18 Cb -0.02 -1.21 -0.08 0.00 0.02 0.00 0.00 46.19 44.89 2dqn s LEU 18 CO 0.73 0.09 1.22 -1.58 0.02 0.00 0.00 176.35 176.83 2dqn s GLN 19 N 0.63 4.48 -0.03 1.70 0.74 -1.26 -4.53 119.66 121.39 2dqn s GLN 19 Ca -0.13 1.93 -0.03 0.00 0.05 0.00 0.00 55.36 57.18 2dqn s GLN 19 Cb -0.16 -3.21 0.01 0.00 1.10 0.00 0.00 33.01 30.74 2dqn s GLN 19 CO 0.04 -0.09 0.07 -1.50 -0.55 0.00 0.00 175.29 173.26 2dqn s ILE 20 N -0.23 0.00 0.14 -2.34 1.10 -1.26 -5.09 121.20 113.52 2dqn s ILE 20 Ca 0.52 -0.01 0.04 0.00 -0.51 0.00 0.00 60.65 60.70 2dqn s ILE 20 Cb -0.34 -0.11 -0.04 0.00 0.15 0.00 0.00 42.46 42.12 2dqn s ILE 20 CO 0.39 -0.01 0.13 -0.94 -2.11 0.00 0.00 174.94 172.40 2dqn s SER 21 N 0.02 5.56 0.53 4.50 1.04 -1.26 -4.87 113.70 119.22 2dqn s SER 21 Ca -0.00 -0.08 0.28 0.00 0.48 0.00 0.00 55.95 56.63 2dqn s SER 21 Cb -0.01 -1.47 1.43 0.00 0.10 0.00 0.00 66.02 66.08 2dqn s SER 21 CO 0.00 0.10 1.93 -0.65 0.98 0.00 0.00 173.24 175.60 2dqn h PRO 22 N 2.64 0.01 -0.02 4.02 0.11 -2.01 1.78 132.00 138.53 2dqn h PRO 22 Ca -0.47 -0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.55 2dqn h PRO 22 Cb 1.19 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 2dqn h PRO 22 CO 0.64 0.01 -0.37 1.49 -0.21 0.00 0.00 178.00 179.56 2dqn h GLU 23 N 0.01 0.04 0.04 1.05 4.22 -2.02 -2.96 114.58 114.97 2dqn h GLU 23 Ca 0.35 -0.02 -0.30 0.00 0.08 0.00 0.00 59.36 59.47 2dqn h GLU 23 Cb 1.40 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.61 2dqn h GLU 23 CO -0.01 0.41 -1.67 0.39 -2.18 0.00 0.00 179.01 175.95 2dqn n GLU 24 N -4.09 0.63 -0.30 1.92 1.02 0.49 -4.10 120.64 116.21 2dqn n GLU 24 Ca -0.02 0.43 0.09 0.00 -0.02 0.00 0.00 57.16 57.65 2dqn n GLU 24 Cb 0.41 -1.70 0.21 0.00 -0.02 0.00 0.00 31.44 30.35 2dqn n GLU 24 CO 0.00 0.00 0.00 1.15 1.18 0.00 0.00 177.13 179.46 2dqn h THR 25 N -0.64 0.19 0.14 2.62 2.02 0.19 0.38 112.91 117.82 2dqn h THR 25 Ca -0.42 -0.02 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 2dqn h THR 25 Cb 1.58 0.12 0.00 0.00 -1.74 0.00 0.00 68.15 68.11 2dqn h THR 25 CO -0.14 0.01 -0.07 -0.08 0.37 0.00 0.00 175.52 175.61 2dqn h GLU 26 N 0.07 -0.19 -0.97 6.66 4.57 -1.72 0.83 114.58 123.83 2dqn h GLU 26 Ca 0.50 0.01 0.12 0.00 -1.18 0.00 0.00 59.36 58.81 2dqn h GLU 26 Cb 0.94 0.04 -0.08 0.00 -0.16 0.00 0.00 28.75 29.49 2dqn h GLU 26 CO -0.79 0.05 0.59 1.49 -1.18 0.00 0.00 179.01 179.17 2dqn h GLU 27 N -0.40 0.90 -0.23 1.92 4.81 -1.12 -1.14 114.58 119.32 2dqn h GLU 27 Ca -0.02 -0.05 -0.14 0.00 -0.13 0.00 0.00 59.36 59.02 2dqn h GLU 27 Cb 0.32 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 2dqn h GLU 27 CO 0.03 0.60 -0.43 1.98 -0.73 0.00 0.00 179.01 180.46 2dqn h MET 28 N 0.93 0.57 -0.96 1.92 4.05 -0.06 -2.21 114.93 119.17 2dqn h MET 28 Ca 0.48 -0.30 0.02 0.00 -0.28 0.00 0.00 59.70 59.63 2dqn h MET 28 Cb 0.50 0.01 -0.05 0.00 -0.80 0.00 0.00 31.60 31.26 2dqn h MET 28 CO -0.28 0.89 0.63 0.00 0.23 0.00 0.00 176.91 178.38 2dqn h ALA 29 N 1.07 1.35 0.08 0.39 0.00 0.43 0.21 119.26 122.79 2dqn h ALA 29 Ca 0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 2dqn h ALA 29 Cb 0.94 -0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.36 2dqn h ALA 29 CO 0.08 0.57 -0.04 -0.91 0.00 0.00 0.00 179.25 178.96 2dqn h ASN 30 N 1.25 -0.09 0.42 0.00 2.35 -1.28 -2.57 115.58 115.66 2dqn h ASN 30 Ca 0.37 -0.42 -0.02 0.00 -0.55 0.00 0.00 56.30 55.68 2dqn h ASN 30 Cb -0.07 0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.33 2dqn h ASN 30 CO -0.10 0.40 -0.20 0.00 -1.65 0.00 0.00 177.43 175.88 2dqn h THR 31 N -0.62 0.58 -0.91 2.81 1.03 -1.23 -0.80 112.91 113.78 2dqn h THR 31 Ca -0.01 -0.17 0.19 0.00 -0.01 0.00 0.00 66.41 66.41 2dqn h THR 31 Cb 0.51 0.67 -0.17 0.00 -1.07 0.00 0.00 68.15 68.08 2dqn h THR 31 CO 0.02 0.03 -0.19 0.25 -0.01 0.00 0.00 175.52 175.62 2dqn h LEU 32 N -0.67 -0.79 0.34 0.00 7.12 -0.69 0.68 115.31 121.31 2dqn h LEU 32 Ca -0.06 0.27 -0.01 0.00 0.13 0.00 0.00 57.88 58.21 2dqn h LEU 32 Cb 0.49 0.54 -0.01 0.00 -0.53 0.00 0.00 40.66 41.15 2dqn h LEU 32 CO 0.10 -0.30 -0.23 -0.08 -0.13 0.00 0.00 178.44 177.80 2dqn h GLU 33 N 0.01 -0.54 -0.52 1.25 4.57 -1.10 -1.94 114.58 116.31 2dqn h GLU 33 Ca 0.45 0.04 0.10 0.00 -1.18 0.00 0.00 59.36 58.77 2dqn h GLU 33 Cb 0.72 0.12 -0.10 0.00 -0.16 0.00 0.00 28.75 29.33 2dqn h GLU 33 CO -0.92 -0.36 -0.18 0.77 -1.18 0.00 0.00 179.01 177.14 2dqn h SER 34 N -0.56 -0.65 -0.35 1.04 0.02 0.57 -0.31 113.55 113.31 2dqn h SER 34 Ca -0.03 0.17 -0.02 0.00 -0.84 0.00 0.00 61.79 61.07 2dqn h SER 34 Cb 0.47 0.38 -0.02 0.00 0.14 0.00 0.00 62.40 63.38 2dqn h SER 34 CO 0.02 -0.22 0.15 0.40 -1.14 0.00 0.00 176.83 176.04 2dqn h ILE 35 N -0.06 1.16 -0.34 3.27 5.03 -1.07 -2.12 117.51 123.38 2dqn h ILE 35 Ca 0.25 -0.52 -0.09 0.00 -0.12 0.00 0.00 64.86 64.37 2dqn h ILE 35 Cb 0.44 0.69 -0.02 0.00 -3.03 0.00 0.00 36.82 34.90 2dqn h ILE 35 CO -0.57 0.20 -0.16 -0.07 -0.68 0.00 0.00 178.15 176.88 2dqn h LEU 36 N 0.58 0.61 0.00 1.44 4.07 -0.29 0.21 115.31 121.94 2dqn h LEU 36 Ca 0.14 -0.18 0.00 0.00 0.08 0.00 0.00 57.88 57.92 2dqn h LEU 36 Cb 0.14 -0.17 0.00 0.00 1.08 0.00 0.00 40.66 41.71 2dqn h LEU 36 CO -0.01 0.79 0.00 0.47 -1.08 0.00 0.00 178.44 178.61 2dqn n ASP 37 N -4.16 0.00 -0.07 -0.43 8.00 -0.54 0.43 116.55 119.78 2dqn n ASP 37 Ca 0.01 -0.30 -0.10 0.00 0.71 0.00 0.00 54.79 55.11 2dqn n ASP 37 Cb 0.37 -0.21 -0.15 0.00 -0.02 0.00 0.00 41.12 41.11 2dqn n ASP 37 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 2dqn n PHE 38 N -1.21 0.34 0.09 1.24 7.35 -0.13 -4.05 117.46 121.10 2dqn n PHE 38 Ca 0.15 0.12 -0.07 0.00 -0.76 0.00 0.00 57.45 56.89 2dqn n PHE 38 Cb 0.17 -1.06 -0.02 0.00 0.35 0.00 0.00 39.48 38.93 2dqn n PHE 38 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2dqn h ALA 39 N 0.99 0.54 -0.05 3.13 0.00 0.24 -3.20 119.26 120.90 2dqn h ALA 39 Ca -0.46 -0.76 0.02 0.00 0.00 0.00 0.00 54.91 53.70 2dqn h ALA 39 Cb 2.17 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 19.85 2dqn h ALA 39 CO 0.05 1.01 0.06 -0.22 0.00 0.00 0.00 179.25 180.14 2dqn h LYS 40 N 0.04 0.00 -1.10 0.00 3.64 -0.17 -2.90 116.57 116.08 2dqn h LYS 40 Ca -0.03 0.00 0.30 0.00 -1.27 0.00 0.00 60.65 59.65 2dqn h LYS 40 Cb 1.54 0.00 -0.08 0.00 -0.41 0.00 0.00 32.23 33.27 2dqn h LYS 40 CO 0.12 0.00 0.73 1.96 -2.27 0.00 0.00 179.45 179.99 2dqn h GLN 41 N 0.00 0.25 0.00 1.90 4.20 -1.74 0.54 115.11 120.26 2dqn h GLN 41 Ca 0.03 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.72 2dqn h GLN 41 Cb 0.14 -0.06 -0.00 0.00 0.30 0.00 0.00 27.48 27.86 2dqn h GLN 41 CO -0.00 0.17 -0.01 -0.91 -0.67 0.00 0.00 178.83 177.41 2dqn h ASN 42 N 0.26 0.00 0.00 1.46 -0.26 -1.77 -2.28 115.58 112.99 2dqn h ASN 42 Ca 0.60 0.00 -0.00 0.00 -0.56 0.00 0.00 56.30 56.34 2dqn h ASN 42 Cb 1.79 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 39.05 2dqn h ASN 42 CO -0.23 0.01 -0.00 0.44 -1.06 0.00 0.00 177.43 176.59 2dqn h ASP 43 N 0.00 0.00 -0.04 5.81 3.32 -0.12 0.13 116.42 125.52 2dqn h ASP 43 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2dqn h ASP 43 Cb 0.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.58 2dqn h ASP 43 CO 0.00 0.00 0.00 -1.20 -1.72 0.00 0.00 179.24 176.32 2dqn n SER 44 N -3.25 0.92 -4.77 6.45 7.64 -0.86 -4.80 113.62 114.95 2dqn n SER 44 Ca -0.03 -1.40 -0.37 0.00 1.01 0.00 0.00 58.87 58.08 2dqn n SER 44 Cb 0.07 -0.02 -0.06 0.00 -1.01 0.00 0.00 64.21 63.19 2dqn n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2dqn s ALA 45 N -1.96 3.62 -0.50 -0.43 0.00 0.46 -5.05 121.76 117.91 2dqn s ALA 45 Ca 0.38 -0.35 -0.23 0.00 0.00 0.00 0.00 51.96 51.76 2dqn s ALA 45 Cb 0.19 -2.41 0.04 0.00 0.00 0.00 0.00 23.12 20.94 2dqn s ALA 45 CO 0.31 0.23 0.85 0.34 0.00 0.00 0.00 175.76 177.49 2dqn s ASP 46 N -0.08 6.37 0.00 0.00 2.15 -1.26 -4.90 116.67 118.94 2dqn s ASP 46 Ca 0.20 -0.28 0.12 0.00 0.43 0.00 0.00 52.55 53.02 2dqn s ASP 46 Cb -0.14 -2.40 0.21 0.00 -0.30 0.00 0.00 42.92 40.28 2dqn s ASP 46 CO 0.08 -1.07 1.07 0.35 -0.17 0.00 0.00 175.17 175.43 2dqn n THR 47 N 6.14 0.44 -1.68 1.71 -2.24 -1.26 -4.95 114.28 112.44 2dqn n THR 47 Ca 0.01 -0.72 -0.51 0.00 -2.27 0.00 0.00 64.05 60.57 2dqn n THR 47 Cb 0.48 0.92 -0.05 0.00 -2.10 0.00 0.00 70.33 69.58 2dqn n THR 47 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2dqn n GLU 48 N 0.67 1.79 -1.00 -0.78 2.13 -1.26 -0.03 120.64 122.16 2dqn n GLU 48 Ca 0.10 0.66 0.00 0.00 0.66 0.00 0.00 57.16 58.57 2dqn n GLU 48 Cb 0.37 -2.43 0.00 0.00 0.27 0.00 0.00 31.44 29.65 2dqn n GLU 48 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2dqn n GLY 49 N 4.03 0.87 3.70 8.31 0.00 -1.26 -5.01 105.19 115.83 2dqn n GLY 49 Ca 0.22 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.86 2dqn n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dqn s VAL 50 N -3.48 5.18 0.26 1.61 0.11 0.95 -5.05 120.40 119.98 2dqn s VAL 50 Ca 0.00 0.88 -0.29 0.00 -2.93 0.00 0.00 61.98 59.63 2dqn s VAL 50 Cb 0.00 -3.79 -0.09 0.00 -1.53 0.00 0.00 36.38 30.96 2dqn s VAL 50 CO 0.00 0.27 0.98 -1.61 -3.33 0.00 0.00 175.10 171.42 2dqn s GLU 51 N 1.03 4.75 0.34 1.54 0.41 -1.26 -5.00 118.70 120.51 2dqn s GLU 51 Ca 0.23 1.55 -0.29 0.00 -0.41 0.00 0.00 54.97 56.05 2dqn s GLU 51 Cb -0.15 -3.18 -0.11 0.00 -1.78 0.00 0.00 34.13 28.91 2dqn s GLU 51 CO 0.09 0.39 1.52 -2.14 -0.49 0.00 0.00 175.26 174.64 2dqn s PRO 52 N -1.39 4.12 -0.37 0.39 0.02 -1.26 -4.98 135.00 131.54 2dqn s PRO 52 Ca 0.43 2.56 -0.16 0.00 0.02 0.00 0.00 61.00 63.85 2dqn s PRO 52 Cb -0.26 -3.00 0.00 0.00 0.02 0.00 0.00 34.50 31.26 2dqn s PRO 52 CO 0.33 -0.56 0.38 0.99 -0.33 0.00 0.00 177.00 177.82 2dqn s THR 53 N -0.66 5.15 -0.23 0.99 2.01 -1.26 -4.90 115.64 116.72 2dqn s THR 53 Ca 0.57 -0.12 -0.05 0.00 0.31 0.00 0.00 61.69 62.40 2dqn s THR 53 Cb -0.47 -3.90 -0.18 0.00 0.01 0.00 0.00 72.50 67.97 2dqn s THR 53 CO 0.57 -0.21 -0.11 -1.22 -0.69 0.00 0.00 174.62 172.96 2dqn n TYR 54 N 5.44 0.33 -4.94 4.92 4.01 -1.26 -4.97 117.16 120.70 2dqn n TYR 54 Ca -0.09 0.09 -0.29 0.00 -0.16 0.00 0.00 57.90 57.46 2dqn n TYR 54 Cb 0.49 -1.04 -0.15 0.00 -0.31 0.00 0.00 39.34 38.33 2dqn n TYR 54 CO 0.00 0.00 0.00 -1.01 -0.46 0.00 0.00 176.86 175.39 2dqn s HIS 55 N -2.51 2.12 -0.21 -0.72 3.76 -1.26 -5.03 115.29 111.44 2dqn s HIS 55 Ca -0.33 -0.40 0.19 0.00 -0.15 0.00 0.00 55.06 54.37 2dqn s HIS 55 Cb 0.10 -1.30 0.02 0.00 1.11 0.00 0.00 32.58 32.50 2dqn s HIS 55 CO 0.61 0.06 1.14 -0.39 -0.85 0.00 0.00 174.74 175.31 2dqn h VAL 56 N 4.38 0.37 -5.91 -0.90 -1.51 -2.03 -3.47 116.25 107.17 2dqn h VAL 56 Ca -0.44 -1.62 -0.41 0.00 -1.23 0.00 0.00 66.70 63.00 2dqn h VAL 56 Cb 1.14 1.96 0.00 0.00 -2.13 0.00 0.00 31.29 32.27 2dqn h VAL 56 CO 0.45 0.21 -0.11 -0.11 -1.23 0.00 0.00 177.57 176.78 2dqn n LEU 57 N -2.94 0.00 -0.04 4.19 7.94 -1.26 -5.06 117.00 119.83 2dqn n LEU 57 Ca -0.02 -2.11 0.04 0.00 -1.11 0.00 0.00 56.01 52.81 2dqn n LEU 57 Cb 0.69 -0.25 -0.04 0.00 0.53 0.00 0.00 43.42 44.35 2dqn n LEU 57 CO 0.40 -0.63 0.03 0.47 -1.11 0.00 0.00 177.39 176.55 2dqn n ASP 58 N -2.28 0.58 -4.24 1.96 9.92 -1.26 -5.04 116.55 116.18 2dqn n ASP 58 Ca 0.09 -0.79 -0.38 0.00 -0.53 0.00 0.00 54.79 53.18 2dqn n ASP 58 Cb 0.49 0.89 0.02 0.00 -0.64 0.00 0.00 41.12 41.88 2dqn n ASP 58 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2dqn n LEU 59 N -1.01 -3.34 -3.95 0.64 4.77 -1.26 -4.97 117.00 107.88 2dqn n LEU 59 Ca 0.02 0.58 -0.09 0.00 -0.03 0.00 0.00 56.01 56.49 2dqn n LEU 59 Cb 0.15 -0.89 -0.10 0.00 -2.33 0.00 0.00 43.42 40.25 2dqn n LEU 59 CO 0.17 -4.72 -0.26 -1.10 -1.33 0.00 0.00 177.39 170.15 2dqn s GLN 60 N -1.41 0.53 -0.68 3.23 -0.21 -1.26 -4.99 119.66 114.87 2dqn s GLN 60 Ca 0.56 -0.75 -0.07 0.00 0.02 0.00 0.00 55.36 55.11 2dqn s GLN 60 Cb -0.43 0.20 0.01 0.00 1.00 0.00 0.00 33.01 33.79 2dqn s GLN 60 CO 0.67 -0.12 0.55 0.09 -2.12 0.00 0.00 175.29 174.37 2dqn n ASN 61 N 0.91 -4.43 -4.26 5.90 3.02 -1.26 -4.92 115.26 110.23 2dqn n ASN 61 Ca -0.20 -0.74 -0.43 0.00 -0.03 0.00 0.00 54.58 53.19 2dqn n ASN 61 Cb 0.58 -1.43 -0.08 0.00 -0.61 0.00 0.00 39.78 38.24 2dqn n ASN 61 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2dqn s VAL 62 N -2.57 4.58 0.30 2.41 1.01 -1.26 -5.05 120.40 119.82 2dqn s VAL 62 Ca 0.07 -1.61 0.09 0.00 0.00 0.00 0.00 61.98 60.54 2dqn s VAL 62 Cb -0.01 -3.95 -0.05 0.00 0.00 0.00 0.00 36.38 32.38 2dqn s VAL 62 CO 0.81 -0.76 0.02 -0.76 0.00 0.00 0.00 175.10 174.41 2dqn s LEU 63 N 1.46 3.11 0.03 3.92 2.01 -1.26 -5.14 118.68 122.81 2dqn s LEU 63 Ca 0.04 -0.80 0.08 0.00 0.01 0.00 0.00 54.13 53.46 2dqn s LEU 63 Cb -0.27 -1.58 -0.03 0.00 0.01 0.00 0.00 46.19 44.33 2dqn s LEU 63 CO 0.01 -0.13 -0.21 -0.60 1.01 0.00 0.00 176.35 176.43 2dqn s ARG 64 N -3.71 2.03 0.44 1.70 3.52 -1.26 -5.12 118.95 116.54 2dqn s ARG 64 Ca 0.34 -1.00 -0.22 0.00 -0.13 0.00 0.00 55.73 54.72 2dqn s ARG 64 Cb -0.04 -2.13 -0.09 0.00 -1.56 0.00 0.00 34.95 31.13 2dqn s ARG 64 CO 0.20 0.54 1.04 -2.00 -0.81 0.00 0.00 175.30 174.27 2dqn s GLU 65 N -1.29 4.02 -1.32 5.12 2.56 -1.26 -4.94 118.70 121.60 2dqn s GLU 65 Ca 0.13 1.43 -0.17 0.00 0.00 0.00 0.00 54.97 56.36 2dqn s GLU 65 Cb -0.10 -2.34 0.05 0.00 2.00 0.00 0.00 34.13 33.74 2dqn s GLU 65 CO 0.04 -0.25 1.86 -3.47 -0.56 0.00 0.00 175.26 172.87 2dqn n ASP 66 N -0.46 4.58 -3.89 -1.70 2.03 -1.26 -4.86 116.55 110.98 2dqn n ASP 66 Ca 0.07 -2.89 -0.28 0.00 0.52 0.00 0.00 54.79 52.21 2dqn n ASP 66 Cb 0.51 -1.72 -0.17 0.00 -0.72 0.00 0.00 41.12 39.02 2dqn n ASP 66 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 2dqn s LYS 67 N 4.14 1.46 0.95 -0.67 1.02 -1.26 -5.13 119.74 120.25 2dqn s LYS 67 Ca 0.53 -0.44 -0.12 0.00 0.02 0.00 0.00 55.97 55.96 2dqn s LYS 67 Cb 0.06 -1.89 0.16 0.00 -0.52 0.00 0.00 37.83 35.64 2dqn s LYS 67 CO 0.05 -0.39 1.09 0.00 -0.92 0.00 0.00 175.35 175.18 2dqn s ALA 68 N 1.65 1.25 -0.13 5.17 0.00 -1.26 -5.07 121.76 123.38 2dqn s ALA 68 Ca 0.02 -0.23 -0.04 0.00 0.00 0.00 0.00 51.96 51.71 2dqn s ALA 68 Cb -0.14 -3.15 0.06 0.00 0.00 0.00 0.00 23.12 19.89 2dqn s ALA 68 CO -0.08 -2.59 0.22 0.42 0.00 0.00 0.00 175.76 173.72 2dqn s ILE 69 N -2.96 -0.34 0.23 0.00 1.01 -1.26 -5.12 121.20 112.76 2dqn s ILE 69 Ca 0.64 0.22 -0.30 0.00 0.00 0.00 0.00 60.65 61.21 2dqn s ILE 69 Cb -0.18 -0.44 -0.15 0.00 0.01 0.00 0.00 42.46 41.70 2dqn s ILE 69 CO 0.57 0.06 1.05 1.17 0.00 0.00 0.00 174.94 177.79 2dqn n LYS 70 N 5.33 1.17 -0.30 2.79 4.81 -1.26 -4.92 118.16 125.78 2dqn n LYS 70 Ca -0.05 0.41 -0.30 0.00 -0.87 0.00 0.00 58.31 57.50 2dqn n LYS 70 Cb 0.50 -1.82 0.29 0.00 0.02 0.00 0.00 35.03 34.02 2dqn n LYS 70 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2dqn n GLY 71 N 1.66 -3.42 3.95 3.14 0.00 -1.26 -5.01 105.19 104.25 2dqn n GLY 71 Ca 0.13 -1.56 -0.24 0.00 0.00 0.00 0.00 46.02 44.35 2dqn n GLY 71 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2dqn s ILE 72 N -2.19 3.06 0.40 -0.61 -4.36 -1.26 -5.02 121.20 111.22 2dqn s ILE 72 Ca 0.68 -0.38 -0.27 0.00 -0.26 0.00 0.00 60.65 60.41 2dqn s ILE 72 Cb -0.16 -3.20 -0.10 0.00 1.25 0.00 0.00 42.46 40.25 2dqn s ILE 72 CO 0.59 -0.17 1.45 -2.84 0.24 0.00 0.00 174.94 174.21 2dqn s PRO 73 N -4.89 4.00 0.34 0.37 0.02 -1.26 -4.82 135.00 128.75 2dqn s PRO 73 Ca 0.55 2.49 0.11 0.00 0.02 0.00 0.00 61.00 64.17 2dqn s PRO 73 Cb -0.10 -2.88 0.91 0.00 0.02 0.00 0.00 34.50 32.45 2dqn s PRO 73 CO 0.41 -0.59 1.76 0.37 -0.33 0.00 0.00 177.00 178.62 2dqn h GLN 74 N 2.81 0.56 -0.27 5.54 4.15 -1.98 0.27 115.11 126.18 2dqn h GLN 74 Ca -0.51 -0.03 -0.03 0.00 0.77 0.00 0.00 58.65 58.85 2dqn h GLN 74 Cb 1.25 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 28.79 2dqn h GLN 74 CO 0.63 0.37 0.04 1.49 -1.93 0.00 0.00 178.83 179.43 2dqn h GLU 75 N 0.58 0.40 -0.09 1.69 4.57 -1.99 -1.94 114.58 117.79 2dqn h GLU 75 Ca 0.61 -0.06 -0.07 0.00 -1.18 0.00 0.00 59.36 58.65 2dqn h GLU 75 Cb 1.21 -0.07 0.00 0.00 -0.16 0.00 0.00 28.75 29.73 2dqn h GLU 75 CO -0.39 0.40 -0.23 1.25 -1.18 0.00 0.00 179.01 178.85 2dqn h LEU 76 N 0.39 0.36 -0.46 1.64 5.85 -0.85 -1.94 115.31 120.31 2dqn h LEU 76 Ca 0.09 -0.59 0.00 0.00 0.84 0.00 0.00 57.88 58.22 2dqn h LEU 76 Cb 0.20 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.13 2dqn h LEU 76 CO 0.00 0.88 0.00 0.00 -0.34 0.00 0.00 178.44 178.98 2dqn n ALA 77 N -2.47 1.36 0.01 1.25 0.00 -0.76 -2.58 120.51 117.32 2dqn n ALA 77 Ca -0.08 0.05 0.06 0.00 0.00 0.00 0.00 53.44 53.47 2dqn n ALA 77 Cb 0.44 -1.23 -0.09 0.00 0.00 0.00 0.00 19.45 18.57 2dqn n ALA 77 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2dqn n LEU 78 N -1.83 0.01 -0.56 0.00 4.77 -0.77 -4.76 117.00 113.86 2dqn n LEU 78 Ca 0.01 -0.01 0.45 0.00 -0.03 0.00 0.00 56.01 56.43 2dqn n LEU 78 Cb 0.11 0.00 0.74 0.00 -2.33 0.00 0.00 43.42 41.94 2dqn n LEU 78 CO 0.11 0.00 1.34 0.50 -1.33 0.00 0.00 177.39 178.01 2dqn h LYS 79 N 0.00 0.01 -0.01 3.23 3.64 -1.08 -1.18 116.57 121.18 2dqn h LYS 79 Ca 0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2dqn h LYS 79 Cb 0.55 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 2dqn h LYS 79 CO 0.00 0.01 -0.73 0.09 -2.27 0.00 0.00 179.45 176.55 2dqn n ASN 80 N -4.40 1.47 -4.72 4.20 3.02 -1.26 -4.96 115.26 108.60 2dqn n ASN 80 Ca 0.41 -1.24 -0.42 0.00 -0.03 0.00 0.00 54.58 53.31 2dqn n ASN 80 Cb 1.72 0.75 -0.03 0.00 -0.61 0.00 0.00 39.78 41.61 2dqn n ASN 80 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2dqn s ALA 81 N -2.71 3.30 0.27 5.41 0.00 -0.45 -4.96 121.76 122.63 2dqn s ALA 81 Ca 0.13 0.72 0.06 0.00 0.00 0.00 0.00 51.96 52.87 2dqn s ALA 81 Cb 0.17 -3.38 0.38 0.00 0.00 0.00 0.00 23.12 20.29 2dqn s ALA 81 CO 0.71 -0.28 1.64 -0.22 0.00 0.00 0.00 175.76 177.61 2dqn h LYS 82 N 6.31 0.20 -4.18 0.00 3.64 -1.93 -3.41 116.57 117.20 2dqn h LYS 82 Ca -0.42 -0.12 -0.59 0.00 -1.27 0.00 0.00 60.65 58.25 2dqn h LYS 82 Cb 1.22 0.01 -0.39 0.00 -0.41 0.00 0.00 32.23 32.66 2dqn h LYS 82 CO 0.76 0.66 -0.78 -1.21 -2.27 0.00 0.00 179.45 176.62 2dqn s GLU 83 N -3.94 1.41 -0.06 1.90 0.41 -1.26 -5.11 118.70 112.05 2dqn s GLU 83 Ca -0.04 -0.88 -0.03 0.00 -0.41 0.00 0.00 54.97 53.61 2dqn s GLU 83 Cb 0.13 -2.49 0.04 0.00 -1.78 0.00 0.00 34.13 30.02 2dqn s GLU 83 CO 0.78 -0.61 0.14 0.95 -0.49 0.00 0.00 175.26 176.03 2dqn s THR 84 N 1.49 -0.05 -0.20 3.63 -4.23 -1.26 -1.58 115.64 113.44 2dqn s THR 84 Ca -0.05 0.17 0.01 0.00 -1.18 0.00 0.00 61.69 60.64 2dqn s THR 84 Cb -0.18 -0.24 0.05 0.00 1.34 0.00 0.00 72.50 73.46 2dqn s THR 84 CO -0.07 0.07 -0.10 -0.70 -0.54 0.00 0.00 174.62 173.29 2dqn s GLU 85 N 1.11 1.97 -1.13 3.99 2.12 -0.14 -4.86 118.70 121.76 2dqn s GLU 85 Ca -0.09 -0.87 -0.06 0.00 0.36 0.00 0.00 54.97 54.32 2dqn s GLU 85 Cb -0.11 -2.44 -0.04 0.00 0.26 0.00 0.00 34.13 31.80 2dqn s GLU 85 CO -0.06 -0.45 0.90 -0.25 -0.54 0.00 0.00 175.26 174.86 2dqn n ASP 86 N 4.68 -4.75 -0.72 -1.70 8.00 -1.26 -3.32 116.55 117.48 2dqn n ASP 86 Ca -0.14 -0.74 -0.08 0.00 0.71 0.00 0.00 54.79 54.54 2dqn n ASP 86 Cb 0.46 -4.85 -0.03 0.00 -0.02 0.00 0.00 41.12 36.69 2dqn n ASP 86 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2dqn n GLY 87 N -1.30 0.73 3.37 0.44 0.00 -1.26 -5.02 105.19 102.15 2dqn n GLY 87 Ca -0.15 -0.63 -0.14 0.00 0.00 0.00 0.00 46.02 45.09 2dqn n GLY 87 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2dqn s GLN 88 N -3.18 0.73 0.08 1.61 -0.21 -1.21 -5.10 119.66 112.38 2dqn s GLN 88 Ca 0.00 0.26 -0.31 0.00 0.02 0.00 0.00 55.36 55.33 2dqn s GLN 88 Cb 0.00 0.34 -0.09 0.00 1.00 0.00 0.00 33.01 34.26 2dqn s GLN 88 CO 0.00 -0.17 1.74 -0.06 -2.12 0.00 0.00 175.29 174.67 2dqn s PHE 89 N -0.67 2.24 -0.23 0.91 0.08 -1.26 -0.96 117.98 118.08 2dqn s PHE 89 Ca -0.08 0.14 -0.15 0.00 0.12 0.00 0.00 56.93 56.97 2dqn s PHE 89 Cb -0.03 -4.06 -0.04 0.00 -0.57 0.00 0.00 43.02 38.32 2dqn s PHE 89 CO 0.04 -4.34 0.35 0.21 -0.10 0.00 0.00 175.22 171.39 2dqn s LYS 90 N 2.82 4.10 0.02 0.44 2.20 -0.61 -4.83 119.74 123.88 2dqn s LYS 90 Ca 0.77 0.07 0.00 0.00 -0.36 0.00 0.00 55.97 56.46 2dqn s LYS 90 Cb -0.42 -3.58 -0.02 0.00 -1.51 0.00 0.00 37.83 32.30 2dqn s LYS 90 CO 0.34 -0.12 -0.04 0.14 -0.36 0.00 0.00 175.35 175.32 2dqn s VAL 91 N 1.58 0.19 0.54 4.02 -7.23 -1.26 -4.76 120.40 113.48 2dqn s VAL 91 Ca 0.16 -0.86 -0.21 0.00 -1.81 0.00 0.00 61.98 59.26 2dqn s VAL 91 Cb -0.15 -0.31 -0.05 0.00 0.56 0.00 0.00 36.38 36.43 2dqn s VAL 91 CO 0.08 -0.43 1.26 -2.84 -0.31 0.00 0.00 175.10 172.86 2dqn s PRO 92 N -1.34 3.21 -0.01 4.82 0.02 -1.26 -4.96 135.00 135.48 2dqn s PRO 92 Ca -0.13 1.98 0.08 0.00 0.02 0.00 0.00 61.00 62.94 2dqn s PRO 92 Cb -0.09 -2.17 0.14 0.00 0.02 0.00 0.00 34.50 32.40 2dqn s PRO 92 CO -0.01 -1.06 1.06 -2.37 -0.33 0.00 0.00 177.00 174.30 2dqn n THR 93 N -1.12 0.01 -1.08 0.99 5.66 -1.26 -4.87 114.28 112.61 2dqn n THR 93 Ca 0.11 -0.34 -0.15 0.00 -3.05 0.00 0.00 64.05 60.63 2dqn n THR 93 Cb 0.47 0.66 -0.15 0.00 -1.55 0.00 0.00 70.33 69.76 2dqn n THR 93 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2dqn n ILE 94 N 0.09 3.07 -1.76 1.09 3.06 -1.26 -4.81 119.36 118.84 2dqn n ILE 94 Ca -0.18 -1.73 -0.19 0.00 -2.50 0.00 0.00 62.75 58.15 2dqn n ILE 94 Cb 0.83 -1.95 -0.07 0.00 0.54 0.00 0.00 39.64 38.99 2dqn n ILE 94 CO 0.00 0.00 0.00 -0.32 -2.50 0.00 0.00 176.55 173.73 2dqn s MET 95 N 0.63 1.91 0.26 9.51 1.75 -1.26 -4.72 119.30 127.39 2dqn s MET 95 Ca 0.66 0.01 0.06 0.00 -1.25 0.00 0.00 55.69 55.17 2dqn s MET 95 Cb 0.33 -4.93 -0.02 0.00 2.84 0.00 0.00 34.83 33.05 2dqn s MET 95 CO -0.03 -4.21 0.24 -1.71 -0.65 0.00 0.00 175.02 168.65 2dqn n ASN 96 N 17.02 -0.60 -0.32 1.11 2.85 -1.26 -4.98 115.26 129.07 2dqn n ASN 96 Ca 0.44 -2.72 -0.04 0.00 -0.11 0.00 0.00 54.58 52.15 2dqn n ASN 96 Cb 0.45 1.38 0.08 0.00 1.24 0.00 0.00 39.78 42.93 2dqn n ASN 96 CO 0.00 0.00 0.00 -0.33 -2.11 0.00 0.00 177.26 174.82 2dqn h GLU 97 N 0.00 1.20 0.00 1.20 4.39 -2.00 -2.23 114.58 117.14 2dqn h GLU 97 Ca -0.19 -0.13 0.00 0.00 0.34 0.00 0.00 59.36 59.38 2dqn h GLU 97 Cb 0.95 -0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.36 2dqn h GLU 97 CO 0.27 0.87 0.00 1.05 -1.16 0.00 0.00 179.01 180.04 2dqn h GLU 98 N 1.21 0.00 -1.26 2.33 4.11 -2.01 -3.41 114.58 115.55 2dqn h GLU 98 Ca 0.31 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 59.59 2dqn h GLU 98 Cb 0.01 0.00 -0.22 0.00 0.50 0.00 0.00 28.75 29.04 2dqn h GLU 98 CO -0.05 0.00 -0.52 0.16 0.07 0.00 0.00 179.01 178.67 2dqn s ASP 99 N -5.46 -0.81 0.00 3.06 -4.77 -1.20 -5.28 116.67 102.22 2dqn s ASP 99 Ca 0.07 -1.06 0.30 0.00 -3.30 0.00 0.00 52.55 48.56 2dqn s ASP 99 Cb 0.08 1.58 1.78 0.00 -1.09 0.00 0.00 42.92 45.27 2dqn s ASP 99 CO 0.61 -0.19 2.11 0.00 0.70 0.00 0.00 175.17 178.41