#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2df4 n LYS 3 N 0.00 -2.12 -3.57 -0.78 5.02 -1.26 -5.01 118.16 110.44 2df4 n LYS 3 Ca 0.00 1.90 -0.29 0.00 -2.02 0.00 0.00 58.31 57.90 2df4 n LYS 3 Cb 0.00 -5.26 -0.12 0.00 -0.02 0.00 0.00 35.03 29.63 2df4 n LYS 3 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2df4 s VAL 4 N -2.58 0.77 0.80 -0.18 1.01 -1.26 -5.11 120.40 113.84 2df4 s VAL 4 Ca 0.21 -2.25 -0.11 0.00 0.00 0.00 0.00 61.98 59.83 2df4 s VAL 4 Cb -0.05 -1.54 0.08 0.00 0.00 0.00 0.00 36.38 34.86 2df4 s VAL 4 CO 0.78 -0.98 1.12 0.42 0.00 0.00 0.00 175.10 176.44 2df4 s THR 5 N 0.57 2.82 0.25 3.92 -4.23 -1.26 -4.82 115.64 112.89 2df4 s THR 5 Ca 0.20 0.29 -0.04 0.00 -1.18 0.00 0.00 61.69 60.96 2df4 s THR 5 Cb -0.20 -2.64 0.21 0.00 1.34 0.00 0.00 72.50 71.21 2df4 s THR 5 CO -0.02 -0.32 1.76 0.03 -0.54 0.00 0.00 174.62 175.53 2df4 h ARG 6 N -1.15 0.57 -0.01 3.99 3.08 -1.99 -2.21 114.38 116.65 2df4 h ARG 6 Ca -0.44 -0.03 0.01 0.00 0.07 0.00 0.00 59.98 59.58 2df4 h ARG 6 Cb 1.25 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 31.16 2df4 h ARG 6 CO 0.48 0.38 -0.14 0.93 -1.07 0.00 0.00 179.97 180.55 2df4 h GLU 7 N 0.58 -0.16 -0.62 0.04 3.07 -1.99 -0.50 114.58 115.02 2df4 h GLU 7 Ca 0.41 0.01 0.12 0.00 -0.50 0.00 0.00 59.36 59.41 2df4 h GLU 7 Cb 0.54 0.04 -0.12 0.00 -0.84 0.00 0.00 28.75 28.37 2df4 h GLU 7 CO -0.34 -0.10 -0.17 0.93 -1.40 0.00 0.00 179.01 177.93 2df4 h GLU 8 N -0.16 -0.01 -0.66 2.33 4.39 -1.85 0.64 114.58 119.25 2df4 h GLU 8 Ca 0.00 0.00 0.13 0.00 0.34 0.00 0.00 59.36 59.84 2df4 h GLU 8 Cb 0.18 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 28.74 2df4 h GLU 8 CO -0.10 -0.01 0.15 0.28 -1.16 0.00 0.00 179.01 178.18 2df4 h VAL 9 N -0.01 0.59 0.00 3.13 2.07 -1.02 0.55 116.25 121.56 2df4 h VAL 9 Ca 0.29 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.72 2df4 h VAL 9 Cb 0.46 0.30 0.00 0.00 -1.52 0.00 0.00 31.29 30.53 2df4 h VAL 9 CO -0.64 0.05 0.00 -0.33 0.02 0.00 0.00 177.57 176.67 2df4 h GLU 10 N 0.27 0.00 0.04 1.57 5.08 0.58 -2.47 114.58 119.65 2df4 h GLU 10 Ca 0.36 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.48 2df4 h GLU 10 Cb 0.56 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.81 2df4 h GLU 10 CO -0.44 0.00 -1.01 1.25 -1.00 0.00 0.00 179.01 177.80 2df4 h HIS 11 N 0.00 0.48 -0.03 4.33 2.76 0.12 -2.41 115.15 120.40 2df4 h HIS 11 Ca 0.00 -0.29 -0.13 0.00 -2.20 0.00 0.00 60.37 57.75 2df4 h HIS 11 Cb 0.79 -0.04 0.01 0.00 1.55 0.00 0.00 27.41 29.72 2df4 h HIS 11 CO 0.00 1.14 -0.50 0.82 -1.30 0.00 0.00 177.93 178.09 2df4 h ILE 12 N 0.15 1.43 -0.81 6.26 2.04 -1.14 -0.93 117.51 124.50 2df4 h ILE 12 Ca -0.08 -1.97 0.11 0.00 1.00 0.00 0.00 64.86 63.92 2df4 h ILE 12 Cb 1.68 2.51 -0.08 0.00 -0.74 0.00 0.00 36.82 40.19 2df4 h ILE 12 CO 0.17 0.57 0.45 0.00 0.00 0.00 0.00 178.15 179.33 2df4 h ALA 13 N 0.35 1.17 -0.51 1.87 0.00 -1.50 0.48 119.26 121.13 2df4 h ALA 13 Ca -0.05 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 2df4 h ALA 13 Cb 1.20 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 2df4 h ALA 13 CO 0.10 0.03 0.03 -0.97 0.00 0.00 0.00 179.25 178.44 2df4 h ASN 14 N 0.72 0.85 0.49 0.00 -0.73 -1.40 0.28 115.58 115.80 2df4 h ASN 14 Ca 0.41 -0.29 0.00 0.00 1.87 0.00 0.00 56.30 58.29 2df4 h ASN 14 Cb 0.43 -0.23 0.00 0.00 0.27 0.00 0.00 38.32 38.79 2df4 h ASN 14 CO -0.28 0.93 0.00 0.18 -0.37 0.00 0.00 177.43 177.89 2df4 n LEU 15 N -4.34 0.44 -0.21 0.34 4.77 0.53 -2.33 117.00 116.19 2df4 n LEU 15 Ca 0.01 0.63 0.03 0.00 -0.03 0.00 0.00 56.01 56.65 2df4 n LEU 15 Cb 0.30 -0.60 0.02 0.00 -2.33 0.00 0.00 43.42 40.81 2df4 n LEU 15 CO 0.42 -0.55 0.29 0.00 -1.33 0.00 0.00 177.39 176.22 2df4 n ALA 16 N -1.69 2.53 -3.60 -1.18 0.00 0.14 -5.01 120.51 111.70 2df4 n ALA 16 Ca 0.02 -0.49 -0.22 0.00 0.00 0.00 0.00 53.44 52.75 2df4 n ALA 16 Cb 0.16 -0.21 0.07 0.00 0.00 0.00 0.00 19.45 19.47 2df4 n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2df4 n ARG 17 N 0.11 -6.57 -4.10 0.00 5.12 0.82 -4.99 116.66 107.07 2df4 n ARG 17 Ca 0.03 0.76 -0.32 0.00 -1.93 0.00 0.00 57.85 56.39 2df4 n ARG 17 Cb 0.14 -5.69 -0.16 0.00 -1.16 0.00 0.00 32.46 25.60 2df4 n ARG 17 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 2df4 s LEU 18 N -6.84 2.53 0.02 0.55 1.43 -0.27 -5.04 118.68 111.07 2df4 s LEU 18 Ca 0.27 -0.89 -0.30 0.00 -1.03 0.00 0.00 54.13 52.18 2df4 s LEU 18 Cb -0.12 -1.48 -0.06 0.00 0.03 0.00 0.00 46.19 44.55 2df4 s LEU 18 CO 0.76 -0.07 1.39 -1.58 0.23 0.00 0.00 176.35 177.08 2df4 s GLN 19 N 1.24 4.30 -0.05 1.70 0.74 -1.26 -4.56 119.66 121.77 2df4 s GLN 19 Ca 0.00 1.97 0.00 0.00 0.05 0.00 0.00 55.36 57.39 2df4 s GLN 19 Cb -0.15 -3.51 0.02 0.00 1.10 0.00 0.00 33.01 30.47 2df4 s GLN 19 CO -0.10 -0.53 -0.03 -1.50 -0.55 0.00 0.00 175.29 172.57 2df4 s ILE 20 N 2.11 0.46 0.29 -2.34 2.07 -1.26 -5.14 121.20 117.39 2df4 s ILE 20 Ca 0.64 -0.04 -0.16 0.00 -1.41 0.00 0.00 60.65 59.67 2df4 s ILE 20 Cb -0.32 -0.53 -0.09 0.00 0.13 0.00 0.00 42.46 41.66 2df4 s ILE 20 CO 0.27 0.22 0.73 -0.94 -1.91 0.00 0.00 174.94 173.31 2df4 s SER 21 N 1.19 6.86 0.65 4.50 1.04 -1.26 -4.85 113.70 121.82 2df4 s SER 21 Ca -0.07 1.31 0.22 0.00 0.48 0.00 0.00 55.95 57.90 2df4 s SER 21 Cb -0.14 -2.38 1.21 0.00 0.10 0.00 0.00 66.02 64.81 2df4 s SER 21 CO -0.02 -0.13 1.67 -0.65 0.98 0.00 0.00 173.24 175.10 2df4 h PRO 22 N 2.64 0.00 -0.00 4.02 0.11 -2.01 1.44 132.00 138.20 2df4 h PRO 22 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 2df4 h PRO 22 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 2df4 h PRO 22 CO 0.65 0.00 -0.13 -0.85 -0.21 0.00 0.00 178.00 177.46 2df4 n GLU 23 N -2.75 0.11 -0.03 1.05 -0.00 -1.26 -3.26 120.64 114.50 2df4 n GLU 23 Ca -0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 57.16 57.11 2df4 n GLU 23 Cb 0.52 -1.50 -0.09 0.00 -0.00 0.00 0.00 31.44 30.37 2df4 n GLU 23 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 2df4 n GLU 24 N -1.42 1.49 0.05 3.44 1.02 0.48 -4.53 120.64 121.16 2df4 n GLU 24 Ca 0.08 -0.05 -0.03 0.00 -0.02 0.00 0.00 57.16 57.14 2df4 n GLU 24 Cb 0.32 -1.28 -0.02 0.00 -0.02 0.00 0.00 31.44 30.45 2df4 n GLU 24 CO 0.00 0.00 0.00 1.15 1.18 0.00 0.00 177.13 179.46 2df4 h THR 25 N 0.00 0.00 -0.84 2.62 2.02 -1.05 0.22 112.91 115.88 2df4 h THR 25 Ca -0.18 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.10 2df4 h THR 25 Cb 1.21 0.00 -0.12 0.00 -1.74 0.00 0.00 68.15 67.50 2df4 h THR 25 CO 0.01 0.00 -0.51 -0.33 0.37 0.00 0.00 175.52 175.06 2df4 h GLU 26 N -0.19 -0.09 -0.56 6.66 4.39 -1.84 0.43 114.58 123.38 2df4 h GLU 26 Ca -0.01 0.01 0.11 0.00 0.34 0.00 0.00 59.36 59.81 2df4 h GLU 26 Cb 0.17 0.02 -0.11 0.00 -0.10 0.00 0.00 28.75 28.73 2df4 h GLU 26 CO -0.02 -0.06 -0.19 1.49 -1.16 0.00 0.00 179.01 179.08 2df4 h GLU 27 N -0.09 -0.05 0.00 2.33 4.81 -1.76 0.13 114.58 119.95 2df4 h GLU 27 Ca 0.20 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.38 2df4 h GLU 27 Cb 0.51 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.89 2df4 h GLU 27 CO -0.86 -0.03 -0.22 1.98 -0.73 0.00 0.00 179.01 179.15 2df4 h MET 28 N -0.05 0.00 -0.71 1.92 4.05 0.27 -2.18 114.93 118.23 2df4 h MET 28 Ca 0.26 0.00 -0.07 0.00 -0.28 0.00 0.00 59.70 59.62 2df4 h MET 28 Cb 0.46 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.23 2df4 h MET 28 CO -0.60 0.22 0.18 0.00 0.23 0.00 0.00 176.91 176.94 2df4 h ALA 29 N 1.78 0.93 0.33 0.39 0.00 0.24 -1.20 119.26 121.73 2df4 h ALA 29 Ca -0.00 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 2df4 h ALA 29 Cb 0.49 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.01 2df4 h ALA 29 CO 0.03 0.66 -0.16 -0.91 0.00 0.00 0.00 179.25 178.87 2df4 h ASN 30 N 1.07 -0.37 -0.73 0.00 2.35 -1.06 -2.32 115.58 114.52 2df4 h ASN 30 Ca 0.22 -0.12 0.12 0.00 -0.55 0.00 0.00 56.30 55.97 2df4 h ASN 30 Cb 0.37 0.10 -0.13 0.00 0.05 0.00 0.00 38.32 38.71 2df4 h ASN 30 CO 0.00 0.09 -0.36 0.71 -1.65 0.00 0.00 177.43 176.22 2df4 h THR 31 N -1.02 0.10 -0.19 2.81 1.35 -1.41 0.45 112.91 115.00 2df4 h THR 31 Ca -0.04 0.00 0.05 0.00 -0.55 0.00 0.00 66.41 65.87 2df4 h THR 31 Cb 0.47 0.10 -0.06 0.00 -1.73 0.00 0.00 68.15 66.94 2df4 h THR 31 CO 0.07 0.00 -0.17 0.25 -0.25 0.00 0.00 175.52 175.43 2df4 h LEU 32 N -0.11 -0.54 -0.78 3.87 7.12 -1.30 0.19 115.31 123.77 2df4 h LEU 32 Ca 0.27 0.11 0.12 0.00 0.13 0.00 0.00 57.88 58.50 2df4 h LEU 32 Cb 0.57 0.26 -0.08 0.00 -0.53 0.00 0.00 40.66 40.88 2df4 h LEU 32 CO -0.79 -0.21 0.38 -0.08 -0.13 0.00 0.00 178.44 177.61 2df4 h GLU 33 N -0.18 0.57 -0.16 1.25 4.81 0.15 1.02 114.58 122.05 2df4 h GLU 33 Ca 0.12 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.29 2df4 h GLU 33 Cb 0.36 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2df4 h GLU 33 CO -0.30 0.38 0.01 0.77 -0.73 0.00 0.00 179.01 179.14 2df4 h SER 34 N 0.59 0.27 -0.82 1.04 0.02 0.64 0.16 113.55 115.45 2df4 h SER 34 Ca 0.41 -0.29 -0.04 0.00 -0.84 0.00 0.00 61.79 61.03 2df4 h SER 34 Cb 0.52 -0.07 -0.04 0.00 0.14 0.00 0.00 62.40 62.95 2df4 h SER 34 CO -0.33 0.50 0.37 0.40 -1.14 0.00 0.00 176.83 176.63 2df4 h ILE 35 N 0.03 1.26 -0.35 3.27 2.04 0.37 0.23 117.51 124.36 2df4 h ILE 35 Ca 0.05 -0.77 -0.03 0.00 1.00 0.00 0.00 64.86 65.11 2df4 h ILE 35 Cb 0.35 0.23 -0.01 0.00 -0.74 0.00 0.00 36.82 36.65 2df4 h ILE 35 CO 0.01 0.32 0.11 -0.07 0.00 0.00 0.00 178.15 178.52 2df4 h LEU 36 N 1.18 0.51 -1.61 1.44 3.38 0.12 0.83 115.31 121.17 2df4 h LEU 36 Ca 0.28 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 2df4 h LEU 36 Cb 0.16 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 2df4 h LEU 36 CO -0.03 0.58 -0.05 -0.78 0.09 0.00 0.00 178.44 178.24 2df4 h ASP 37 N 0.42 0.16 -0.35 -0.43 1.82 -0.28 0.74 116.42 118.50 2df4 h ASP 37 Ca 0.11 -0.02 -0.14 0.00 -0.39 0.00 0.00 57.03 56.59 2df4 h ASP 37 Cb 0.25 -0.04 -0.01 0.00 0.68 0.00 0.00 39.33 40.21 2df4 h ASP 37 CO -0.00 0.25 -0.34 0.15 -1.61 0.00 0.00 179.24 177.69 2df4 h PHE 38 N 0.18 1.02 -0.08 0.28 3.57 0.70 -2.97 116.94 119.63 2df4 h PHE 38 Ca 0.04 -0.30 -0.10 0.00 3.53 0.00 0.00 57.97 61.14 2df4 h PHE 38 Cb 0.22 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 2df4 h PHE 38 CO 0.00 1.10 -0.41 0.00 -2.23 0.00 0.00 178.31 176.77 2df4 h ALA 39 N 0.75 1.16 -0.00 2.41 0.00 0.29 -3.03 119.26 120.84 2df4 h ALA 39 Ca 0.06 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.56 2df4 h ALA 39 Cb 0.92 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.63 2df4 h ALA 39 CO 0.08 0.57 0.44 0.87 0.00 0.00 0.00 179.25 181.22 2df4 h LYS 40 N 0.15 0.00 -0.95 0.00 1.79 0.55 -2.41 116.57 115.70 2df4 h LYS 40 Ca 0.01 0.00 0.15 0.00 -2.18 0.00 0.00 60.65 58.64 2df4 h LYS 40 Cb 0.80 0.00 -0.08 0.00 -1.58 0.00 0.00 32.23 31.36 2df4 h LYS 40 CO 0.06 0.00 0.60 1.96 -1.08 0.00 0.00 179.45 180.99 2df4 h GLN 41 N 0.00 0.74 -0.67 3.15 4.20 -1.66 -1.48 115.11 119.39 2df4 h GLN 41 Ca 0.00 -0.04 0.19 0.00 0.06 0.00 0.00 58.65 58.86 2df4 h GLN 41 Cb 0.88 -0.17 -0.03 0.00 0.30 0.00 0.00 27.48 28.47 2df4 h GLN 41 CO -0.00 0.49 0.48 -0.91 -0.67 0.00 0.00 178.83 178.22 2df4 h ASN 42 N 0.76 0.02 0.00 1.46 2.35 -1.71 -1.15 115.58 117.31 2df4 h ASN 42 Ca 0.49 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.24 2df4 h ASN 42 Cb 0.74 -0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.11 2df4 h ASN 42 CO -0.25 0.01 0.09 0.44 -1.65 0.00 0.00 177.43 176.06 2df4 h ASP 43 N 0.02 0.00 -0.34 5.81 3.32 -1.50 0.21 116.42 123.93 2df4 h ASP 43 Ca 0.32 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.37 2df4 h ASP 43 Cb 1.26 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.81 2df4 h ASP 43 CO -0.01 0.00 0.00 -1.20 -1.72 0.00 0.00 179.24 176.31 2df4 n SER 44 N -2.49 2.05 -4.52 6.45 7.64 -0.44 -4.79 113.62 117.53 2df4 n SER 44 Ca -0.02 -2.06 -0.34 0.00 1.01 0.00 0.00 58.87 57.46 2df4 n SER 44 Cb 0.13 -0.28 -0.12 0.00 -1.01 0.00 0.00 64.21 62.93 2df4 n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2df4 s ALA 45 N -1.57 3.14 -0.59 -0.43 0.00 0.06 -5.06 121.76 117.32 2df4 s ALA 45 Ca 0.24 -0.86 -0.28 0.00 0.00 0.00 0.00 51.96 51.06 2df4 s ALA 45 Cb 0.13 -1.75 0.03 0.00 0.00 0.00 0.00 23.12 21.52 2df4 s ALA 45 CO 0.15 0.07 1.26 0.34 0.00 0.00 0.00 175.76 177.57 2df4 s ASP 46 N 0.60 6.35 -0.03 0.00 2.15 -1.26 -4.82 116.67 119.66 2df4 s ASP 46 Ca -0.00 0.11 0.13 0.00 0.43 0.00 0.00 52.55 53.22 2df4 s ASP 46 Cb -0.14 -2.55 0.37 0.00 -0.30 0.00 0.00 42.92 40.30 2df4 s ASP 46 CO 0.02 -1.57 1.31 0.35 -0.17 0.00 0.00 175.17 175.11 2df4 n THR 47 N 6.70 1.19 -1.69 1.71 -2.24 -1.26 -5.00 114.28 113.70 2df4 n THR 47 Ca 0.09 -1.12 -0.52 0.00 -2.27 0.00 0.00 64.05 60.23 2df4 n THR 47 Cb 0.49 0.39 -0.06 0.00 -2.10 0.00 0.00 70.33 69.06 2df4 n THR 47 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2df4 n GLU 48 N 0.49 1.70 -2.45 -0.78 2.13 -1.26 -1.28 120.64 119.19 2df4 n GLU 48 Ca 0.14 0.62 -0.17 0.00 0.66 0.00 0.00 57.16 58.41 2df4 n GLU 48 Cb 0.52 -2.38 0.00 0.00 0.27 0.00 0.00 31.44 29.84 2df4 n GLU 48 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2df4 n GLY 49 N 4.12 -0.30 3.50 8.31 0.00 -1.26 -5.01 105.19 114.54 2df4 n GLY 49 Ca 0.23 -0.16 -0.34 0.00 0.00 0.00 0.00 46.02 45.76 2df4 n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2df4 s VAL 50 N -2.88 3.77 0.11 1.61 0.11 -0.41 -5.09 120.40 117.62 2df4 s VAL 50 Ca 0.06 -0.41 -0.30 0.00 -2.93 0.00 0.00 61.98 58.40 2df4 s VAL 50 Cb -0.03 -2.63 -0.06 0.00 -1.53 0.00 0.00 36.38 32.14 2df4 s VAL 50 CO 0.07 0.51 0.99 -1.61 -3.33 0.00 0.00 175.10 171.74 2df4 s GLU 51 N 0.18 4.66 0.60 1.54 0.41 -1.26 -5.01 118.70 119.82 2df4 s GLU 51 Ca -0.03 1.50 -0.20 0.00 -0.41 0.00 0.00 54.97 55.84 2df4 s GLU 51 Cb -0.14 -3.37 -0.03 0.00 -1.78 0.00 0.00 34.13 28.82 2df4 s GLU 51 CO 0.03 0.16 1.32 -2.14 -0.49 0.00 0.00 175.26 174.14 2df4 s PRO 52 N 0.05 2.83 -0.43 0.39 0.02 -1.26 -4.97 135.00 131.63 2df4 s PRO 52 Ca 0.48 2.14 -0.14 0.00 0.02 0.00 0.00 61.00 63.51 2df4 s PRO 52 Cb -0.24 -2.03 0.05 0.00 0.02 0.00 0.00 34.50 32.30 2df4 s PRO 52 CO 0.30 -1.41 0.32 0.99 -0.33 0.00 0.00 177.00 176.88 2df4 s THR 53 N -1.35 4.99 -0.12 0.99 2.01 -1.26 -4.92 115.64 115.97 2df4 s THR 53 Ca 0.78 -0.97 -0.13 0.00 0.31 0.00 0.00 61.69 61.68 2df4 s THR 53 Cb -0.39 -3.90 -0.26 0.00 0.01 0.00 0.00 72.50 67.96 2df4 s THR 53 CO 0.43 -0.44 0.42 1.88 -0.69 0.00 0.00 174.62 176.22 2df4 h TYR 54 N 8.62 0.40 -4.35 4.92 0.05 -2.02 -3.46 116.97 121.13 2df4 h TYR 54 Ca -0.27 -0.29 -0.56 0.00 0.05 0.00 0.00 58.73 57.66 2df4 h TYR 54 Cb 1.11 -0.02 -0.29 0.00 1.01 0.00 0.00 36.73 38.54 2df4 h TYR 54 CO 0.60 1.65 -0.84 -1.01 -1.05 0.00 0.00 178.16 177.51 2df4 s HIS 55 N -2.50 1.65 -0.15 4.88 3.76 -1.26 -5.03 115.29 116.64 2df4 s HIS 55 Ca -0.22 -0.31 0.17 0.00 -0.15 0.00 0.00 55.06 54.55 2df4 s HIS 55 Cb 0.06 -1.06 -0.08 0.00 1.11 0.00 0.00 32.58 32.61 2df4 s HIS 55 CO 0.74 -0.03 0.96 -0.39 -0.85 0.00 0.00 174.74 175.17 2df4 h VAL 56 N 4.69 0.47 -3.19 -0.90 -1.51 -2.03 -3.45 116.25 110.33 2df4 h VAL 56 Ca -0.37 -1.86 -0.59 0.00 -1.23 0.00 0.00 66.70 62.64 2df4 h VAL 56 Cb 1.15 2.01 -0.07 0.00 -2.13 0.00 0.00 31.29 32.24 2df4 h VAL 56 CO 0.48 0.27 -0.20 -0.22 -1.23 0.00 0.00 177.57 176.67 2df4 s LEU 57 N -5.82 4.36 -1.28 4.19 0.20 -1.26 -5.00 118.68 114.06 2df4 s LEU 57 Ca -0.01 0.83 -0.07 0.00 0.69 0.00 0.00 54.13 55.57 2df4 s LEU 57 Cb 0.09 -2.60 0.16 0.00 -0.43 0.00 0.00 46.19 43.41 2df4 s LEU 57 CO 0.80 0.16 2.06 0.47 -0.29 0.00 0.00 176.35 179.54 2df4 n ASP 58 N 2.86 6.50 -4.88 3.68 9.92 -1.26 -4.95 116.55 128.41 2df4 n ASP 58 Ca -0.11 -3.17 -0.21 0.00 -0.53 0.00 0.00 54.79 50.77 2df4 n ASP 58 Cb 0.52 -1.40 0.09 0.00 -0.64 0.00 0.00 41.12 39.68 2df4 n ASP 58 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2df4 n LEU 59 N 2.64 0.00 -3.47 0.64 4.32 -1.26 -5.14 117.00 114.73 2df4 n LEU 59 Ca 0.48 -2.43 -0.14 0.00 -0.02 0.00 0.00 56.01 53.90 2df4 n LEU 59 Cb 0.31 -0.51 -0.04 0.00 -1.62 0.00 0.00 43.42 41.56 2df4 n LEU 59 CO 0.75 -0.81 0.44 -1.10 -1.22 0.00 0.00 177.39 175.45 2df4 s GLN 60 N -4.86 1.14 -0.45 3.23 -0.21 -1.26 -5.04 119.66 112.21 2df4 s GLN 60 Ca 0.64 -0.13 -0.06 0.00 0.02 0.00 0.00 55.36 55.84 2df4 s GLN 60 Cb -0.05 0.53 0.01 0.00 1.00 0.00 0.00 33.01 34.50 2df4 s GLN 60 CO 0.41 -0.44 0.37 0.09 -2.12 0.00 0.00 175.29 173.61 2df4 n ASN 61 N 0.22 -2.98 -4.25 5.90 3.02 -1.26 -4.89 115.26 111.02 2df4 n ASN 61 Ca -0.17 -0.48 -0.43 0.00 -0.03 0.00 0.00 54.58 53.47 2df4 n ASN 61 Cb 0.61 -0.96 -0.06 0.00 -0.61 0.00 0.00 39.78 38.76 2df4 n ASN 61 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2df4 s VAL 62 N -2.20 4.69 0.32 2.41 1.01 -1.26 -5.04 120.40 120.33 2df4 s VAL 62 Ca 0.05 -1.97 0.08 0.00 0.00 0.00 0.00 61.98 60.15 2df4 s VAL 62 Cb -0.01 -4.02 -0.04 0.00 0.00 0.00 0.00 36.38 32.31 2df4 s VAL 62 CO 0.54 -0.86 0.11 -0.76 0.00 0.00 0.00 175.10 174.13 2df4 s LEU 63 N 1.04 3.26 -0.08 3.92 2.01 -1.26 -5.13 118.68 122.44 2df4 s LEU 63 Ca 0.09 -0.73 0.04 0.00 0.01 0.00 0.00 54.13 53.53 2df4 s LEU 63 Cb -0.23 -1.75 -0.01 0.00 0.01 0.00 0.00 46.19 44.21 2df4 s LEU 63 CO -0.02 -0.23 -0.21 -0.60 1.01 0.00 0.00 176.35 176.30 2df4 s ARG 64 N -3.81 2.86 0.20 1.70 3.52 -1.26 -5.09 118.95 117.06 2df4 s ARG 64 Ca 0.36 -0.83 -0.32 0.00 -0.13 0.00 0.00 55.73 54.81 2df4 s ARG 64 Cb -0.03 -2.32 -0.11 0.00 -1.56 0.00 0.00 34.95 30.92 2df4 s ARG 64 CO 0.22 0.32 1.67 -2.00 -0.81 0.00 0.00 175.30 174.70 2df4 s GLU 65 N 0.03 4.15 -1.05 5.12 2.56 -1.26 -4.85 118.70 123.39 2df4 s GLU 65 Ca -0.08 2.54 -0.23 0.00 0.00 0.00 0.00 54.97 57.20 2df4 s GLU 65 Cb -0.15 -3.09 -0.11 0.00 2.00 0.00 0.00 34.13 32.77 2df4 s GLU 65 CO 0.05 -0.71 1.92 -3.47 -0.56 0.00 0.00 175.26 172.50 2df4 n ASP 66 N 3.91 2.89 -3.82 -1.70 2.03 -1.26 -4.84 116.55 113.76 2df4 n ASP 66 Ca 0.15 -2.69 -0.26 0.00 0.52 0.00 0.00 54.79 52.51 2df4 n ASP 66 Cb 0.36 -1.54 -0.17 0.00 -0.72 0.00 0.00 41.12 39.05 2df4 n ASP 66 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 2df4 s LYS 67 N 6.04 1.02 0.83 -0.67 -2.85 -1.26 -5.14 119.74 117.72 2df4 s LYS 67 Ca 0.65 -0.28 -0.12 0.00 -1.00 0.00 0.00 55.97 55.22 2df4 s LYS 67 Cb 0.04 -1.68 0.10 0.00 -2.06 0.00 0.00 37.83 34.23 2df4 s LYS 67 CO 0.14 -0.42 1.16 0.00 0.10 0.00 0.00 175.35 176.32 2df4 s ALA 68 N 1.79 1.81 -0.19 0.59 0.00 -1.26 -5.05 121.76 119.45 2df4 s ALA 68 Ca 0.02 0.62 -0.05 0.00 0.00 0.00 0.00 51.96 52.56 2df4 s ALA 68 Cb -0.14 -3.43 0.07 0.00 0.00 0.00 0.00 23.12 19.62 2df4 s ALA 68 CO -0.07 -2.31 0.13 0.42 0.00 0.00 0.00 175.76 173.93 2df4 s ILE 69 N -2.49 -0.16 0.13 0.00 1.01 -1.26 -5.12 121.20 113.32 2df4 s ILE 69 Ca 0.68 -0.19 -0.32 0.00 0.00 0.00 0.00 60.65 60.82 2df4 s ILE 69 Cb -0.24 -0.63 -0.18 0.00 0.01 0.00 0.00 42.46 41.42 2df4 s ILE 69 CO 0.54 -0.29 0.70 1.17 0.00 0.00 0.00 174.94 177.06 2df4 n LYS 70 N 5.29 0.00 -1.66 2.79 4.81 -1.26 -4.92 118.16 123.21 2df4 n LYS 70 Ca -0.06 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.08 2df4 n LYS 70 Cb 0.49 -1.17 0.16 0.00 0.02 0.00 0.00 35.03 34.53 2df4 n LYS 70 CO 0.00 0.00 0.00 0.20 1.17 0.00 0.00 177.40 178.77 2df4 s GLY 71 N -0.67 1.65 0.66 3.14 0.00 -1.26 -5.05 107.32 105.80 2df4 s GLY 71 Ca 0.73 -0.85 -0.12 0.00 0.00 0.00 0.00 44.72 44.47 2df4 s GLY 71 CO 0.56 -0.18 1.06 -0.26 0.00 0.00 0.00 173.10 174.29 2df4 s ILE 72 N -3.50 3.92 0.76 0.90 -4.36 -1.26 -5.01 121.20 112.65 2df4 s ILE 72 Ca 0.68 0.72 -0.15 0.00 -0.26 0.00 0.00 60.65 61.64 2df4 s ILE 72 Cb -0.09 -3.37 0.05 0.00 1.25 0.00 0.00 42.46 40.30 2df4 s ILE 72 CO 0.53 -0.72 1.21 -2.65 0.24 0.00 0.00 174.94 173.55 2df4 n PRO 73 N -2.78 0.45 -0.20 0.37 -0.02 -1.26 -4.79 135.00 126.77 2df4 n PRO 73 Ca 0.08 0.22 -0.01 0.00 -2.02 0.00 0.00 63.50 61.77 2df4 n PRO 73 Cb 0.53 -2.45 0.10 0.00 -0.02 0.00 0.00 33.50 31.66 2df4 n PRO 73 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 2df4 h GLN 74 N -0.49 0.43 -0.48 -0.52 4.15 -1.99 -1.55 115.11 114.66 2df4 h GLN 74 Ca -0.48 -0.03 0.10 0.00 0.77 0.00 0.00 58.65 59.02 2df4 h GLN 74 Cb 1.31 -0.10 -0.10 0.00 0.21 0.00 0.00 27.48 28.81 2df4 h GLN 74 CO 0.48 0.28 -0.16 1.49 -1.93 0.00 0.00 178.83 178.99 2df4 h GLU 75 N 0.44 -0.04 -0.73 1.69 4.57 -1.98 -0.70 114.58 117.82 2df4 h GLU 75 Ca 0.29 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.46 2df4 h GLU 75 Cb 0.32 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 28.89 2df4 h GLU 75 CO -0.27 -0.03 0.39 1.25 -1.18 0.00 0.00 179.01 179.17 2df4 h LEU 76 N -0.04 0.92 -1.07 1.64 6.46 -1.66 0.27 115.31 121.82 2df4 h LEU 76 Ca 0.23 -0.08 -0.06 0.00 -0.12 0.00 0.00 57.88 57.85 2df4 h LEU 76 Cb 0.40 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.09 2df4 h LEU 76 CO -0.52 0.75 -0.28 0.00 -0.62 0.00 0.00 178.44 177.76 2df4 h ALA 77 N 1.40 1.03 0.00 1.25 0.00 -0.37 -3.20 119.26 119.37 2df4 h ALA 77 Ca 0.26 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2df4 h ALA 77 Cb 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2df4 h ALA 77 CO -0.04 0.35 -0.75 1.28 0.00 0.00 0.00 179.25 180.09 2df4 n LEU 78 N -3.47 0.74 -0.46 0.00 4.77 -0.47 -4.66 117.00 113.45 2df4 n LEU 78 Ca -0.00 -0.50 0.38 0.00 -0.03 0.00 0.00 56.01 55.86 2df4 n LEU 78 Cb 0.45 0.00 0.69 0.00 -2.33 0.00 0.00 43.42 42.23 2df4 n LEU 78 CO 0.35 0.18 1.31 0.50 -1.33 0.00 0.00 177.39 178.40 2df4 h LYS 79 N 0.00 0.09 -0.30 3.23 3.64 -0.47 0.14 116.57 122.90 2df4 h LYS 79 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 2df4 h LYS 79 Cb 0.37 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.17 2df4 h LYS 79 CO 0.00 0.06 0.00 0.09 -2.27 0.00 0.00 179.45 177.33 2df4 n ASN 80 N -4.41 2.93 -4.70 4.20 3.02 -1.26 -4.96 115.26 110.09 2df4 n ASN 80 Ca 0.35 -1.86 -0.42 0.00 -0.03 0.00 0.00 54.58 52.62 2df4 n ASN 80 Cb 1.44 -0.19 -0.03 0.00 -0.61 0.00 0.00 39.78 40.38 2df4 n ASN 80 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2df4 s ALA 81 N -1.16 3.34 -0.01 5.41 0.00 0.03 -4.93 121.76 124.45 2df4 s ALA 81 Ca 0.28 0.30 0.26 0.00 0.00 0.00 0.00 51.96 52.80 2df4 s ALA 81 Cb 0.16 -3.27 0.89 0.00 0.00 0.00 0.00 23.12 20.90 2df4 s ALA 81 CO 0.22 -0.41 1.81 -0.22 0.00 0.00 0.00 175.76 177.16 2df4 h LYS 82 N 7.00 0.00 -3.83 0.00 3.64 -1.93 -3.42 116.57 118.03 2df4 h LYS 82 Ca -0.35 0.00 -0.46 0.00 -1.27 0.00 0.00 60.65 58.57 2df4 h LYS 82 Cb 1.17 0.00 -0.38 0.00 -0.41 0.00 0.00 32.23 32.62 2df4 h LYS 82 CO 0.80 0.13 -0.78 -1.21 -2.27 0.00 0.00 179.45 176.13 2df4 s GLU 83 N -3.52 0.84 -0.01 1.90 0.41 -1.26 -5.12 118.70 111.93 2df4 s GLU 83 Ca 0.02 0.01 -0.16 0.00 -0.41 0.00 0.00 54.97 54.44 2df4 s GLU 83 Cb 0.09 -1.14 0.03 0.00 -1.78 0.00 0.00 34.13 31.32 2df4 s GLU 83 CO 0.62 -0.30 0.33 0.95 -0.49 0.00 0.00 175.26 176.38 2df4 s THR 84 N 1.91 0.06 -0.20 3.63 -4.23 -1.26 -2.83 115.64 112.71 2df4 s THR 84 Ca 0.05 -0.46 -0.08 0.00 -1.18 0.00 0.00 61.69 60.02 2df4 s THR 84 Cb -0.12 -0.67 0.08 0.00 1.34 0.00 0.00 72.50 73.13 2df4 s THR 84 CO -0.06 -0.25 0.44 -0.70 -0.54 0.00 0.00 174.62 173.50 2df4 s GLU 85 N -1.44 0.37 -1.38 3.99 2.12 -0.43 -4.79 118.70 117.14 2df4 s GLU 85 Ca -0.13 1.00 -0.07 0.00 0.36 0.00 0.00 54.97 56.13 2df4 s GLU 85 Cb -0.04 0.26 0.01 0.00 0.26 0.00 0.00 34.13 34.61 2df4 s GLU 85 CO 0.04 -0.22 0.96 -0.25 -0.54 0.00 0.00 175.26 175.25 2df4 n ASP 86 N 5.07 -6.18 -1.40 -1.70 8.00 -1.26 -2.84 116.55 116.24 2df4 n ASP 86 Ca -0.13 -0.44 -0.08 0.00 0.71 0.00 0.00 54.79 54.85 2df4 n ASP 86 Cb 0.51 -4.87 0.02 0.00 -0.02 0.00 0.00 41.12 36.76 2df4 n ASP 86 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2df4 n GLY 87 N -1.81 0.39 3.66 0.44 0.00 -1.26 -5.04 105.19 101.57 2df4 n GLY 87 Ca -0.03 -0.41 -0.09 0.00 0.00 0.00 0.00 46.02 45.49 2df4 n GLY 87 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2df4 s GLN 88 N -5.25 1.64 -0.40 1.61 -0.21 -1.13 -5.11 119.66 110.81 2df4 s GLN 88 Ca 0.16 -1.21 -0.21 0.00 0.02 0.00 0.00 55.36 54.13 2df4 s GLN 88 Cb -0.07 0.51 0.01 0.00 1.00 0.00 0.00 33.01 34.46 2df4 s GLN 88 CO 0.20 -0.70 0.64 -0.06 -2.12 0.00 0.00 175.29 173.25 2df4 s PHE 89 N -3.92 3.10 -0.01 0.91 0.08 -1.26 -1.31 117.98 115.56 2df4 s PHE 89 Ca 0.20 0.11 -0.29 0.00 0.12 0.00 0.00 56.93 57.07 2df4 s PHE 89 Cb -0.02 -3.26 -0.03 0.00 -0.57 0.00 0.00 43.02 39.14 2df4 s PHE 89 CO 0.09 -0.77 0.94 0.21 -0.10 0.00 0.00 175.22 175.59 2df4 s LYS 90 N 2.77 4.54 -0.02 0.44 2.20 -1.13 -4.90 119.74 123.65 2df4 s LYS 90 Ca 0.23 1.35 -0.13 0.00 -0.36 0.00 0.00 55.97 57.06 2df4 s LYS 90 Cb -0.14 -3.46 0.02 0.00 -1.51 0.00 0.00 37.83 32.74 2df4 s LYS 90 CO 0.17 -0.03 0.28 0.14 -0.36 0.00 0.00 175.35 175.55 2df4 s VAL 91 N 0.97 0.05 1.07 4.02 -7.23 -1.26 -4.72 120.40 113.30 2df4 s VAL 91 Ca 0.50 -0.45 -0.12 0.00 -1.81 0.00 0.00 61.98 60.10 2df4 s VAL 91 Cb -0.21 -0.55 0.23 0.00 0.56 0.00 0.00 36.38 36.41 2df4 s VAL 91 CO 0.27 -0.25 1.07 -2.84 -0.31 0.00 0.00 175.10 173.04 2df4 s PRO 92 N -1.13 -0.16 0.00 4.82 0.02 -1.26 -4.97 135.00 132.32 2df4 s PRO 92 Ca -0.12 1.07 0.00 0.00 0.02 0.00 0.00 61.00 61.97 2df4 s PRO 92 Cb -0.05 -1.63 0.00 0.00 0.02 0.00 0.00 34.50 32.84 2df4 s PRO 92 CO 0.03 -3.28 0.00 -2.37 -0.33 0.00 0.00 177.00 171.05 2df4 n THR 93 N -4.63 0.00 -1.54 0.99 5.66 -1.26 -5.10 114.28 108.40 2df4 n THR 93 Ca 0.06 0.00 -0.52 0.00 -3.05 0.00 0.00 64.05 60.55 2df4 n THR 93 Cb 0.54 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.25 2df4 n THR 93 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 175.07 174.32 2df4 n ILE 94 N 0.00 0.28 -2.96 1.09 -0.00 -1.26 -4.86 119.36 111.65 2df4 n ILE 94 Ca 0.00 -0.20 -0.44 0.00 -0.00 0.00 0.00 62.75 62.11 2df4 n ILE 94 Cb 0.30 -1.62 -0.02 0.00 -0.00 0.00 0.00 39.64 38.30 2df4 n ILE 94 CO 0.00 0.00 0.00 -0.04 -0.00 0.00 0.00 176.55 176.51 2df4 s MET 95 N 5.36 3.67 -0.08 6.28 -1.94 -1.26 -3.81 119.30 127.53 2df4 s MET 95 Ca 1.05 -1.93 0.00 0.00 -1.71 0.00 0.00 55.69 53.10 2df4 s MET 95 Cb -0.86 -4.90 0.02 0.00 2.01 0.00 0.00 34.83 31.10 2df4 s MET 95 CO 0.53 -1.74 -0.06 1.21 -0.01 0.00 0.00 175.02 174.95 2df4 s ASN 96 N 3.41 1.63 -0.35 3.03 2.47 -1.26 -4.97 114.94 118.90 2df4 s ASN 96 Ca 0.33 -0.20 -0.02 0.00 0.42 0.00 0.00 52.86 53.38 2df4 s ASN 96 Cb -0.05 -0.64 -0.03 0.00 -1.45 0.00 0.00 41.25 39.09 2df4 s ASN 96 CO -0.08 -0.09 1.45 -0.62 -3.72 0.00 0.00 177.10 174.04 2df4 n GLU 97 N 4.54 0.85 0.00 0.43 4.71 -1.26 -0.60 120.64 129.31 2df4 n GLU 97 Ca -0.16 -0.83 0.00 0.00 -0.01 0.00 0.00 57.16 56.15 2df4 n GLU 97 Cb 0.51 -2.12 0.00 0.00 -1.01 0.00 0.00 31.44 28.81 2df4 n GLU 97 CO 0.00 0.00 0.00 -1.91 0.09 0.00 0.00 177.13 175.31 2df4 n GLU 98 N 4.43 0.37 0.09 3.49 2.13 -1.26 -4.98 120.64 124.92 2df4 n GLU 98 Ca 0.18 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.00 2df4 n GLU 98 Cb 0.08 -0.03 0.00 0.00 0.27 0.00 0.00 31.44 31.76 2df4 n GLU 98 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 2df4 n ASP 99 N 0.00 -0.16 0.00 4.31 9.92 0.23 -5.25 116.55 125.61 2df4 n ASP 99 Ca 0.00 0.30 0.00 0.00 -0.53 0.00 0.00 54.79 54.56 2df4 n ASP 99 Cb 0.00 0.29 0.00 0.00 -0.64 0.00 0.00 41.12 40.77 2df4 n ASP 99 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33