#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df1 s ILE 3 N 0.00 3.18 -0.29 -1.44 -5.25 -1.26 -4.72 121.20 111.42 3df1 s ILE 3 Ca 0.00 -0.18 -0.23 0.00 -0.99 0.00 0.00 60.65 59.25 3df1 s ILE 3 Cb 0.00 -3.54 0.15 0.00 2.95 0.00 0.00 42.46 42.02 3df1 s ILE 3 CO 0.00 -0.36 1.13 -0.75 -1.79 0.00 0.00 174.94 173.17 3df1 s LYS 4 N 8.12 0.34 0.41 0.37 2.36 -1.26 -5.05 119.74 125.04 3df1 s LYS 4 Ca 0.83 0.45 0.09 0.00 -2.55 0.00 0.00 55.97 54.80 3df1 s LYS 4 Cb -0.09 0.14 0.89 0.00 -1.05 0.00 0.00 37.83 37.73 3df1 s LYS 4 CO 0.07 -0.05 2.00 0.66 1.55 0.00 0.00 175.35 179.59 3df1 h SER 5 N 4.38 0.48 0.00 1.43 4.64 -2.07 0.16 113.55 122.57 3df1 h SER 5 Ca -0.28 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 3df1 h SER 5 Cb 1.18 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 3df1 h SER 5 CO 0.15 0.32 0.00 0.00 -0.87 0.00 0.00 176.83 176.43 3df1 n ALA 6 N -2.48 2.06 -0.32 5.18 0.00 -1.26 -3.68 120.51 120.02 3df1 n ALA 6 Ca 0.08 -0.08 0.18 0.00 0.00 0.00 0.00 53.44 53.61 3df1 n ALA 6 Cb 0.22 -1.22 0.37 0.00 0.00 0.00 0.00 19.45 18.82 3df1 n ALA 6 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 3df1 h LYS 7 N 0.00 0.16 -1.15 0.00 3.64 -1.24 -0.89 116.57 117.09 3df1 h LYS 7 Ca 0.00 -0.01 0.42 0.00 -1.27 0.00 0.00 60.65 59.79 3df1 h LYS 7 Cb 0.00 -0.04 -0.14 0.00 -0.41 0.00 0.00 32.23 31.64 3df1 h LYS 7 CO 0.00 0.10 0.70 1.17 -2.27 0.00 0.00 179.45 179.15 3df1 n LYS 8 N -5.25 -0.04 -0.26 1.90 4.81 -1.24 0.50 118.16 118.58 3df1 n LYS 8 Ca 0.26 1.20 0.07 0.00 -0.87 0.00 0.00 58.31 58.98 3df1 n LYS 8 Cb 0.84 -2.29 0.21 0.00 0.02 0.00 0.00 35.03 33.81 3df1 n LYS 8 CO 0.00 0.00 0.00 -0.09 1.17 0.00 0.00 177.40 178.48 3df1 h ARG 9 N 0.00 0.29 -0.72 1.64 9.65 -1.49 0.93 114.38 124.68 3df1 h ARG 9 Ca 0.80 -0.02 0.16 0.00 -1.10 0.00 0.00 59.98 59.83 3df1 h ARG 9 Cb 2.42 -0.07 -0.12 0.00 -1.39 0.00 0.00 29.97 30.82 3df1 h ARG 9 CO -0.54 0.19 0.07 0.00 2.80 0.00 0.00 179.97 182.50 3df1 h ALA 10 N 1.63 0.82 -0.12 2.80 0.00 -0.16 0.51 119.26 124.75 3df1 h ALA 10 Ca 0.45 0.21 -0.11 0.00 0.00 0.00 0.00 54.91 55.46 3df1 h ALA 10 Cb 0.78 0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.91 3df1 h ALA 10 CO -0.52 -0.39 -0.35 0.82 0.00 0.00 0.00 179.25 178.81 3df1 h ILE 11 N 0.16 1.38 -0.58 0.00 2.04 -1.04 -3.25 117.51 116.21 3df1 h ILE 11 Ca 0.40 -1.66 0.12 0.00 1.00 0.00 0.00 64.86 64.72 3df1 h ILE 11 Cb 0.69 2.13 -0.09 0.00 -0.74 0.00 0.00 36.82 38.81 3df1 h ILE 11 CO -0.58 0.49 0.04 -0.61 0.00 0.00 0.00 178.15 177.49 3df1 h GLN 12 N 0.02 0.15 -0.66 2.37 4.15 0.46 -0.91 115.11 120.69 3df1 h GLN 12 Ca -0.01 -0.01 0.06 0.00 0.77 0.00 0.00 58.65 59.46 3df1 h GLN 12 Cb 0.97 -0.03 -0.05 0.00 0.21 0.00 0.00 27.48 28.57 3df1 h GLN 12 CO 0.07 0.10 0.37 0.66 -1.93 0.00 0.00 178.83 178.11 3df1 h SER 13 N 0.16 0.56 -0.30 -0.69 4.64 -1.03 -2.60 113.55 114.29 3df1 h SER 13 Ca 0.30 0.03 0.06 0.00 -0.47 0.00 0.00 61.79 61.71 3df1 h SER 13 Cb 0.47 -0.08 -0.06 0.00 -0.31 0.00 0.00 62.40 62.42 3df1 h SER 13 CO -0.46 0.36 -0.10 -0.33 -0.87 0.00 0.00 176.83 175.44 3df1 h GLU 14 N 0.69 -0.03 -0.96 4.77 4.39 -1.21 0.51 114.58 122.74 3df1 h GLU 14 Ca 0.29 0.00 0.18 0.00 0.34 0.00 0.00 59.36 60.18 3df1 h GLU 14 Cb 0.17 0.01 -0.10 0.00 -0.10 0.00 0.00 28.75 28.72 3df1 h GLU 14 CO -0.17 -0.02 0.56 0.87 -1.16 0.00 0.00 179.01 179.09 3df1 h LYS 15 N -0.03 0.70 -0.16 2.33 1.79 -1.14 0.87 116.57 120.93 3df1 h LYS 15 Ca 0.15 -0.04 -0.13 0.00 -2.18 0.00 0.00 60.65 58.45 3df1 h LYS 15 Cb 0.26 -0.16 0.00 0.00 -1.58 0.00 0.00 32.23 30.75 3df1 h LYS 15 CO -0.32 0.46 -0.39 0.00 -1.08 0.00 0.00 179.45 178.12 3df1 h ALA 16 N 1.63 0.27 0.75 3.86 0.00 -0.92 -2.79 119.26 122.05 3df1 h ALA 16 Ca 0.55 -0.45 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 3df1 h ALA 16 Cb 0.84 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 3df1 h ALA 16 CO -0.38 0.36 -0.47 -0.09 0.00 0.00 0.00 179.25 178.67 3df1 h ARG 17 N 0.19 -1.10 -0.96 0.00 1.12 0.17 1.25 114.38 115.05 3df1 h ARG 17 Ca -0.00 0.08 0.20 0.00 -1.11 0.00 0.00 59.98 59.15 3df1 h ARG 17 Cb 1.00 0.25 -0.08 0.00 -0.01 0.00 0.00 29.97 31.12 3df1 h ARG 17 CO 0.08 -0.73 0.61 0.87 -3.11 0.00 0.00 179.97 177.69 3df1 h LYS 18 N -1.14 0.52 0.17 0.20 1.57 -1.02 0.18 116.57 117.04 3df1 h LYS 18 Ca -0.10 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.64 3df1 h LYS 18 Cb 0.92 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.11 3df1 h LYS 18 CO 0.09 0.35 -0.08 1.25 -0.57 0.00 0.00 179.45 180.49 3df1 h HIS 19 N 0.54 -0.21 -0.66 -1.35 2.76 -1.16 -3.18 115.15 111.89 3df1 h HIS 19 Ca 0.52 -0.00 0.14 0.00 -2.20 0.00 0.00 60.37 58.82 3df1 h HIS 19 Cb 1.10 0.07 -0.12 0.00 1.55 0.00 0.00 27.41 30.01 3df1 h HIS 19 CO -0.00 0.05 -0.08 -0.91 -1.30 0.00 0.00 177.93 175.69 3df1 h ASN 20 N -1.01 -0.46 -0.04 3.26 4.21 0.20 -2.41 115.58 119.33 3df1 h ASN 20 Ca -0.02 0.18 0.01 0.00 1.21 0.00 0.00 56.30 57.68 3df1 h ASN 20 Cb 0.35 0.35 -0.02 0.00 -1.12 0.00 0.00 38.32 37.88 3df1 h ASN 20 CO 0.04 -0.18 -0.18 0.00 -1.29 0.00 0.00 177.43 175.81 3df1 h ALA 21 N 1.63 -0.59 -0.79 -0.83 0.00 -0.78 0.77 119.26 118.68 3df1 h ALA 21 Ca 0.33 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.36 3df1 h ALA 21 Cb 0.54 0.72 -0.14 0.00 0.00 0.00 0.00 17.79 18.91 3df1 h ALA 21 CO -0.63 -0.66 -0.35 0.66 0.00 0.00 0.00 179.25 178.28 3df1 h SER 22 N -0.20 -1.25 -0.22 0.00 4.64 -1.44 0.62 113.55 115.70 3df1 h SER 22 Ca 0.01 0.27 0.01 0.00 -0.47 0.00 0.00 61.79 61.61 3df1 h SER 22 Cb 0.23 0.65 -0.01 0.00 -0.31 0.00 0.00 62.40 62.96 3df1 h SER 22 CO -0.15 -0.30 0.12 0.03 -0.87 0.00 0.00 176.83 175.67 3df1 h ARG 23 N -0.08 0.25 0.12 4.77 2.47 -1.02 -1.79 114.38 119.10 3df1 h ARG 23 Ca 0.30 -0.01 0.02 0.00 -1.26 0.00 0.00 59.98 59.02 3df1 h ARG 23 Cb 0.58 -0.06 -0.04 0.00 -1.65 0.00 0.00 29.97 28.80 3df1 h ARG 23 CO -0.83 0.16 -0.34 -0.09 0.56 0.00 0.00 179.97 179.43 3df1 h ARG 24 N 0.25 -0.55 -0.35 0.04 2.43 0.38 -2.43 114.38 114.16 3df1 h ARG 24 Ca 0.08 0.04 0.07 0.00 -0.81 0.00 0.00 59.98 59.37 3df1 h ARG 24 Cb 0.00 0.12 -0.07 0.00 -0.42 0.00 0.00 29.97 29.60 3df1 h ARG 24 CO -0.04 -0.36 -0.15 0.77 -1.51 0.00 0.00 179.97 178.67 3df1 h SER 25 N -0.57 -0.52 -0.17 -3.80 0.02 0.24 -1.96 113.55 106.79 3df1 h SER 25 Ca 0.03 0.13 0.05 0.00 -0.84 0.00 0.00 61.79 61.16 3df1 h SER 25 Cb 0.60 0.29 -0.07 0.00 0.14 0.00 0.00 62.40 63.36 3df1 h SER 25 CO -0.20 -0.19 -0.37 -0.03 -1.14 0.00 0.00 176.83 174.90 3df1 h MET 26 N -0.09 -0.41 -0.32 3.45 1.85 -1.06 0.56 114.93 118.91 3df1 h MET 26 Ca 0.17 0.03 0.07 0.00 -0.61 0.00 0.00 59.70 59.37 3df1 h MET 26 Cb 0.36 0.09 -0.08 0.00 0.43 0.00 0.00 31.60 32.40 3df1 h MET 26 CO -0.41 -0.27 -0.20 1.98 -0.40 0.00 0.00 176.91 177.61 3df1 h MET 27 N -0.42 -0.16 -0.30 0.39 -1.53 -1.08 -0.52 114.93 111.31 3df1 h MET 27 Ca 0.10 0.01 0.07 0.00 -3.44 0.00 0.00 59.70 56.44 3df1 h MET 27 Cb 0.59 0.04 -0.08 0.00 -0.55 0.00 0.00 31.60 31.60 3df1 h MET 27 CO -0.40 -0.10 -0.22 0.00 0.14 0.00 0.00 176.91 176.32 3df1 h ARG 28 N -0.16 -0.19 -0.59 0.39 2.47 -0.58 -2.34 114.38 113.38 3df1 h ARG 28 Ca 0.17 0.01 0.01 0.00 -1.26 0.00 0.00 59.98 58.91 3df1 h ARG 28 Cb 0.42 0.04 -0.03 0.00 -1.65 0.00 0.00 29.97 28.75 3df1 h ARG 28 CO -0.42 -0.13 0.39 1.79 0.56 0.00 0.00 179.97 182.16 3df1 h THR 29 N -0.20 1.15 -0.69 2.04 1.35 -0.10 -2.65 112.91 113.81 3df1 h THR 29 Ca 0.16 -0.27 -0.01 0.00 -0.55 0.00 0.00 66.41 65.73 3df1 h THR 29 Cb 0.44 0.28 -0.03 0.00 -1.73 0.00 0.00 68.15 67.10 3df1 h THR 29 CO -0.42 0.15 0.39 -0.26 -0.25 0.00 0.00 175.52 175.13 3df1 h PHE 30 N 0.80 0.92 -0.20 4.73 -1.00 -0.77 -2.20 116.94 119.23 3df1 h PHE 30 Ca 0.22 -0.01 -0.08 0.00 2.81 0.00 0.00 57.97 60.91 3df1 h PHE 30 Cb -0.09 -0.30 -0.01 0.00 3.61 0.00 0.00 35.95 39.16 3df1 h PHE 30 CO -0.03 0.63 -0.23 0.82 -1.61 0.00 0.00 178.31 177.90 3df1 h ILE 31 N 0.96 1.24 -0.90 -0.55 2.04 -1.13 -2.93 117.51 116.24 3df1 h ILE 31 Ca 0.25 -1.13 0.02 0.00 1.00 0.00 0.00 64.86 64.99 3df1 h ILE 31 Cb 0.00 1.34 -0.05 0.00 -0.74 0.00 0.00 36.82 37.38 3df1 h ILE 31 CO -0.04 0.35 0.59 0.11 0.00 0.00 0.00 178.15 179.16 3df1 h LYS 32 N 0.32 1.16 -1.45 2.37 1.57 -1.06 -1.61 116.57 117.87 3df1 h LYS 32 Ca 0.05 -0.07 0.48 0.00 -1.87 0.00 0.00 60.65 59.24 3df1 h LYS 32 Cb 0.58 -0.26 -0.13 0.00 0.08 0.00 0.00 32.23 32.50 3df1 h LYS 32 CO 0.04 0.77 0.95 0.87 -0.57 0.00 0.00 179.45 181.51 3df1 h LYS 33 N 1.19 0.02 -0.32 3.15 1.79 -1.48 1.34 116.57 122.27 3df1 h LYS 33 Ca 0.34 -0.00 -0.04 0.00 -2.18 0.00 0.00 60.65 58.77 3df1 h LYS 33 Cb -0.09 -0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 30.54 3df1 h LYS 33 CO -0.09 0.02 0.06 0.28 -1.08 0.00 0.00 179.45 178.64 3df1 h VAL 34 N 0.02 1.23 -0.46 0.50 2.07 -1.45 -2.14 116.25 116.02 3df1 h VAL 34 Ca 0.87 -0.78 0.07 0.00 0.82 0.00 0.00 66.70 67.67 3df1 h VAL 34 Cb 2.90 1.12 -0.06 0.00 -1.52 0.00 0.00 31.29 33.74 3df1 h VAL 34 CO -0.39 0.26 0.14 0.10 0.02 0.00 0.00 177.57 177.70 3df1 h TYR 35 N 0.37 0.23 0.72 1.57 -0.00 0.17 0.13 116.97 120.16 3df1 h TYR 35 Ca 0.10 0.02 -0.03 0.00 0.00 0.00 0.00 58.73 58.82 3df1 h TYR 35 Cb 0.33 -0.04 -0.00 0.00 0.00 0.00 0.00 36.73 37.02 3df1 h TYR 35 CO 0.02 0.06 -0.42 0.00 -0.00 0.00 0.00 178.16 177.83 3df1 h ALA 36 N 1.32 -1.09 -0.14 0.10 0.00 -1.34 0.57 119.26 118.68 3df1 h ALA 36 Ca 0.22 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 54.95 3df1 h ALA 36 Cb 0.25 0.50 -0.07 0.00 0.00 0.00 0.00 17.79 18.47 3df1 h ALA 36 CO -0.25 -1.12 -0.37 0.00 0.00 0.00 0.00 179.25 177.51 3df1 h ALA 37 N -0.86 -0.47 0.71 0.00 0.00 -1.09 0.76 119.26 118.32 3df1 h ALA 37 Ca -0.09 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 3df1 h ALA 37 Cb 0.85 0.70 -0.00 0.00 0.00 0.00 0.00 17.79 19.33 3df1 h ALA 37 CO 0.11 -0.86 -0.42 0.82 0.00 0.00 0.00 179.25 178.91 3df1 h ILE 38 N -0.44 0.15 0.17 0.00 1.08 -0.67 0.22 117.51 118.03 3df1 h ILE 38 Ca 0.09 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.57 3df1 h ILE 38 Cb 0.59 0.15 -0.02 0.00 -3.07 0.00 0.00 36.82 34.46 3df1 h ILE 38 CO -0.38 0.00 -0.24 -0.08 -0.69 0.00 0.00 178.15 176.76 3df1 h GLU 39 N -1.06 -0.45 0.00 2.37 4.81 0.36 -0.62 114.58 119.98 3df1 h GLU 39 Ca -0.09 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 3df1 h GLU 39 Cb 0.85 0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.33 3df1 h GLU 39 CO 0.10 -0.30 0.00 0.00 -0.73 0.00 0.00 179.01 178.08 3df1 n ALA 40 N -2.53 2.02 -2.01 2.92 0.00 0.26 -4.94 120.51 116.23 3df1 n ALA 40 Ca -0.07 -0.09 -0.01 0.00 0.00 0.00 0.00 53.44 53.26 3df1 n ALA 40 Cb 0.27 -1.27 -0.01 0.00 0.00 0.00 0.00 19.45 18.44 3df1 n ALA 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3df1 n GLY 41 N 0.07 -4.81 2.67 0.00 0.00 0.66 -5.00 105.19 98.78 3df1 n GLY 41 Ca 0.10 0.21 -0.04 0.00 0.00 0.00 0.00 46.02 46.29 3df1 n GLY 41 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3df1 n ASP 42 N 1.23 -1.34 0.20 1.61 -0.08 -0.55 -4.94 116.55 112.67 3df1 n ASP 42 Ca -0.08 -1.62 0.15 0.00 -1.51 0.00 0.00 54.79 51.73 3df1 n ASP 42 Cb 0.12 0.72 0.55 0.00 2.34 0.00 0.00 41.12 44.86 3df1 n ASP 42 CO 0.00 0.00 0.00 0.07 0.12 0.00 0.00 177.20 177.39 3df1 h LYS 43 N 3.38 0.00 0.00 -0.67 -0.00 -1.94 0.55 116.57 117.90 3df1 h LYS 43 Ca -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.47 3df1 h LYS 43 Cb 1.20 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.43 3df1 h LYS 43 CO -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 179.45 179.28 3df1 n ALA 44 N -1.95 -0.12 -0.09 0.07 0.00 -1.26 -2.70 120.51 114.46 3df1 n ALA 44 Ca 0.04 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.67 3df1 n ALA 44 Cb 0.76 0.00 0.60 0.00 0.00 0.00 0.00 19.45 20.81 3df1 n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df1 h ALA 45 N -2.00 2.33 0.14 0.00 0.00 -1.88 -1.56 119.26 116.30 3df1 h ALA 45 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3df1 h ALA 45 Cb 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3df1 h ALA 45 CO 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 179.25 178.56 3df1 h ALA 46 N 1.68 -0.85 -0.67 0.00 0.00 -0.99 0.63 119.26 119.06 3df1 h ALA 46 Ca 0.32 -0.06 0.07 0.00 0.00 0.00 0.00 54.91 55.24 3df1 h ALA 46 Cb 0.98 0.46 -0.06 0.00 0.00 0.00 0.00 17.79 19.17 3df1 h ALA 46 CO -0.06 -0.86 0.36 1.96 0.00 0.00 0.00 179.25 180.64 3df1 h GLN 47 N -0.32 0.63 -0.24 0.00 4.20 -1.27 -1.07 115.11 117.04 3df1 h GLN 47 Ca -0.02 -0.04 0.06 0.00 0.06 0.00 0.00 58.65 58.72 3df1 h GLN 47 Cb 0.29 -0.14 -0.07 0.00 0.30 0.00 0.00 27.48 27.86 3df1 h GLN 47 CO -0.04 0.42 -0.26 -0.22 -0.67 0.00 0.00 178.83 178.06 3df1 h LYS 48 N 0.65 -0.26 0.00 1.46 1.63 -0.97 -0.85 116.57 118.22 3df1 h LYS 48 Ca 0.31 0.02 -0.02 0.00 -0.85 0.00 0.00 60.65 60.11 3df1 h LYS 48 Cb 0.24 0.06 -0.00 0.00 -0.60 0.00 0.00 32.23 31.92 3df1 h LYS 48 CO -0.21 -0.18 -0.11 0.00 -3.45 0.00 0.00 179.45 175.51 3df1 h ALA 49 N 0.73 1.13 0.40 5.00 0.00 0.85 -2.73 119.26 124.64 3df1 h ALA 49 Ca 0.13 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 3df1 h ALA 49 Cb 0.48 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.26 3df1 h ALA 49 CO -0.39 0.13 -0.19 0.35 0.00 0.00 0.00 179.25 179.15 3df1 h PHE 50 N 0.00 -0.50 0.00 0.00 3.04 0.12 -2.46 116.94 117.14 3df1 h PHE 50 Ca -0.00 -0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.94 3df1 h PHE 50 Cb 0.44 0.16 0.00 0.00 2.56 0.00 0.00 35.95 39.11 3df1 h PHE 50 CO 0.00 -0.31 0.00 0.27 -2.02 0.00 0.00 178.31 176.25 3df1 n ASN 51 N -3.96 0.00 0.15 0.41 0.23 -1.05 -0.25 115.26 110.79 3df1 n ASN 51 Ca -0.07 0.27 0.04 0.00 -0.53 0.00 0.00 54.58 54.29 3df1 n ASN 51 Cb 0.21 -0.33 0.05 0.00 -2.08 0.00 0.00 39.78 37.62 3df1 n ASN 51 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3df1 h GLU 52 N 0.00 0.00 0.00 -3.83 4.81 -1.15 -3.36 114.58 111.05 3df1 h GLU 52 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 3df1 h GLU 52 Cb 0.06 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.44 3df1 h GLU 52 CO 0.00 0.41 -0.62 0.00 -0.73 0.00 0.00 179.01 178.07 3df1 n MET 53 N -3.19 2.55 -0.29 1.92 0.00 0.43 -4.71 117.12 113.83 3df1 n MET 53 Ca 0.02 0.00 0.05 0.00 0.00 0.00 0.00 57.70 57.77 3df1 n MET 53 Cb 0.70 -0.80 0.14 0.00 0.00 0.00 0.00 33.22 33.27 3df1 n MET 53 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 175.97 176.34 3df1 h GLN 54 N 0.00 0.03 -0.43 3.17 4.15 -0.77 0.19 115.11 121.44 3df1 h GLN 54 Ca 0.00 -0.00 -0.13 0.00 0.77 0.00 0.00 58.65 59.29 3df1 h GLN 54 Cb 0.00 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.67 3df1 h GLN 54 CO 0.00 0.02 -0.25 -1.00 -1.93 0.00 0.00 178.83 175.67 3df1 h PRO 55 N 0.03 0.92 -0.08 -2.39 0.13 -1.85 -2.41 132.00 126.34 3df1 h PRO 55 Ca 0.43 -0.42 0.04 0.00 -0.87 0.00 0.00 66.00 65.18 3df1 h PRO 55 Cb 0.73 -0.02 -0.06 0.00 0.13 0.00 0.00 31.00 31.78 3df1 h PRO 55 CO -0.82 1.08 -0.30 0.82 -0.23 0.00 0.00 178.00 178.54 3df1 h ILE 56 N 0.75 0.33 0.16 -3.56 2.04 -0.99 0.12 117.51 116.35 3df1 h ILE 56 Ca 0.09 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.94 3df1 h ILE 56 Cb 0.82 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 37.23 3df1 h ILE 56 CO 0.07 0.00 -0.08 -0.37 0.00 0.00 0.00 178.15 177.77 3df1 h VAL 57 N -0.40 0.89 -0.41 1.67 -1.51 -1.12 0.27 116.25 115.64 3df1 h VAL 57 Ca 0.08 -0.24 0.08 0.00 -1.23 0.00 0.00 66.70 65.40 3df1 h VAL 57 Cb 0.53 1.04 -0.08 0.00 -2.13 0.00 0.00 31.29 30.65 3df1 h VAL 57 CO -0.31 0.06 -0.11 0.44 -1.23 0.00 0.00 177.57 176.42 3df1 h ASP 58 N -0.33 -0.39 0.64 4.19 3.32 -1.20 -1.54 116.42 121.11 3df1 h ASP 58 Ca -0.02 0.12 -0.03 0.00 0.02 0.00 0.00 57.03 57.12 3df1 h ASP 58 Cb 0.26 0.26 0.01 0.00 0.22 0.00 0.00 39.33 40.08 3df1 h ASP 58 CO 0.04 -0.14 -0.31 -0.09 -1.72 0.00 0.00 179.24 177.02 3df1 h ARG 59 N -0.00 -0.83 0.00 3.56 2.43 -0.67 0.24 114.38 119.11 3df1 h ARG 59 Ca 0.20 0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.42 3df1 h ARG 59 Cb 0.30 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 3df1 h ARG 59 CO -0.43 -0.54 0.26 1.04 -1.51 0.00 0.00 179.97 178.79 3df1 n GLN 60 N -5.45 0.06 -0.14 0.20 1.13 0.08 -1.24 117.38 112.02 3df1 n GLN 60 Ca -0.13 0.47 -0.27 0.00 -1.94 0.00 0.00 57.00 55.13 3df1 n GLN 60 Cb 0.35 -1.95 -0.10 0.00 0.11 0.00 0.00 30.24 28.65 3df1 n GLN 60 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3df1 n ALA 61 N -1.47 1.27 -0.51 -1.58 0.00 -0.62 -3.05 120.51 114.55 3df1 n ALA 61 Ca -0.01 -1.09 0.43 0.00 0.00 0.00 0.00 53.44 52.77 3df1 n ALA 61 Cb 0.27 0.10 0.75 0.00 0.00 0.00 0.00 19.45 20.57 3df1 n ALA 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df1 h ALA 62 N -0.79 3.31 -2.12 0.00 0.00 0.46 -1.96 119.26 118.17 3df1 h ALA 62 Ca -0.67 -0.01 -0.63 0.00 0.00 0.00 0.00 54.91 53.59 3df1 h ALA 62 Cb 1.66 0.14 -0.39 0.00 0.00 0.00 0.00 17.79 19.20 3df1 h ALA 62 CO -0.36 -1.81 -0.34 1.63 0.00 0.00 0.00 179.25 178.38 3df1 n LYS 63 N -4.21 3.38 0.00 0.00 4.76 -1.16 -5.02 118.16 115.90 3df1 n LYS 63 Ca 0.36 -4.77 0.00 0.00 -2.87 0.00 0.00 58.31 51.03 3df1 n LYS 63 Cb 1.59 -2.29 0.00 0.00 -1.84 0.00 0.00 35.03 32.49 3df1 n LYS 63 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3df1 n GLY 64 N 0.20 1.93 5.24 0.72 0.00 -0.74 -4.84 105.19 107.69 3df1 n GLY 64 Ca 0.32 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.77 3df1 n GLY 64 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3df1 n LEU 65 N 0.00 0.00 -0.08 0.99 7.94 -1.26 -1.77 117.00 122.82 3df1 n LEU 65 Ca 0.00 0.00 -0.08 0.00 -1.11 0.00 0.00 56.01 54.82 3df1 n LEU 65 Cb 0.00 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 43.92 3df1 n LEU 65 CO 0.00 0.00 -0.59 -0.38 -1.11 0.00 0.00 177.39 175.31 3df1 n ILE 66 N 0.00 1.37 -2.04 1.96 -0.00 -1.17 -5.06 119.36 114.42 3df1 n ILE 66 Ca 0.00 0.18 0.00 0.00 -0.00 0.00 0.00 62.75 62.93 3df1 n ILE 66 Cb 0.00 -2.29 0.00 0.00 -0.00 0.00 0.00 39.64 37.35 3df1 n ILE 66 CO 0.00 0.00 0.00 1.57 -0.00 0.00 0.00 176.55 178.12 3df1 n HIS 67 N -4.31 -1.21 -3.77 1.39 -0.00 -0.73 -4.85 115.22 101.73 3df1 n HIS 67 Ca -0.12 0.00 0.01 0.00 0.46 0.00 0.00 57.72 58.07 3df1 n HIS 67 Cb 0.45 0.11 -0.00 0.00 -0.12 0.00 0.00 29.99 30.44 3df1 n HIS 67 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 3df1 n LYS 68 N -0.66 -0.14 0.30 1.57 4.76 -1.26 -3.60 118.16 119.14 3df1 n LYS 68 Ca 0.00 0.09 0.16 0.00 -2.87 0.00 0.00 58.31 55.69 3df1 n LYS 68 Cb 0.00 -0.17 0.94 0.00 -1.84 0.00 0.00 35.03 33.96 3df1 n LYS 68 CO 0.00 0.00 0.00 -0.91 -1.37 0.00 0.00 177.40 175.12 3df1 h ASN 69 N -0.06 0.00 -0.16 4.39 2.35 -2.01 -3.32 115.58 116.77 3df1 h ASN 69 Ca 0.00 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.77 3df1 h ASN 69 Cb 0.06 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.41 3df1 h ASN 69 CO 0.00 0.01 -0.09 1.17 -1.65 0.00 0.00 177.43 176.87 3df1 n LYS 70 N -3.73 -0.07 -0.01 0.81 3.00 -1.24 0.54 118.16 117.45 3df1 n LYS 70 Ca -0.03 0.49 -0.09 0.00 -0.00 0.00 0.00 58.31 58.68 3df1 n LYS 70 Cb 0.10 -0.73 -0.04 0.00 0.00 0.00 0.00 35.03 34.36 3df1 n LYS 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3df1 h ALA 71 N -0.17 0.06 -0.05 3.14 0.00 -1.74 0.00 119.26 120.51 3df1 h ALA 71 Ca 0.03 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.00 3df1 h ALA 71 Cb 0.07 0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3df1 h ALA 71 CO -0.15 -0.51 -0.30 0.00 0.00 0.00 0.00 179.25 178.29 3df1 h ALA 72 N 1.08 -0.71 -0.21 0.00 0.00 -0.13 -1.66 119.26 117.63 3df1 h ALA 72 Ca 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 3df1 h ALA 72 Cb 0.16 0.79 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 3df1 h ALA 72 CO -0.17 -0.82 0.08 0.07 0.00 0.00 0.00 179.25 178.42 3df1 h ARG 73 N -0.34 0.29 -0.18 0.00 0.11 -0.97 0.55 114.38 113.83 3df1 h ARG 73 Ca 0.01 -0.03 0.05 0.00 0.10 0.00 0.00 59.98 60.12 3df1 h ARG 73 Cb 0.39 -0.06 -0.01 0.00 1.11 0.00 0.00 29.97 31.40 3df1 h ARG 73 CO -0.23 0.25 0.19 1.25 0.10 0.00 0.00 179.97 181.53 3df1 h HIS 74 N 0.29 0.00 0.00 4.08 2.76 -0.11 -2.89 115.15 119.29 3df1 h HIS 74 Ca 0.07 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.24 3df1 h HIS 74 Cb 0.08 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.04 3df1 h HIS 74 CO 0.00 0.00 -0.22 0.87 -1.30 0.00 0.00 177.93 177.28 3df1 h LYS 75 N 0.00 0.00 -0.06 5.26 1.57 -0.07 -3.37 116.57 119.90 3df1 h LYS 75 Ca 0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 3df1 h LYS 75 Cb 0.46 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.76 3df1 h LYS 75 CO -0.00 0.00 -0.03 0.00 -0.57 0.00 0.00 179.45 178.85 3df1 n ALA 76 N -3.00 -0.04 -0.27 3.86 0.00 -0.80 0.10 120.51 120.35 3df1 n ALA 76 Ca -0.03 0.05 0.09 0.00 0.00 0.00 0.00 53.44 53.54 3df1 n ALA 76 Cb 0.11 0.23 0.23 0.00 0.00 0.00 0.00 19.45 20.02 3df1 n ALA 76 CO 0.00 0.00 0.00 -2.95 0.00 0.00 0.00 177.50 174.55 3df1 h ASN 77 N 0.00 -0.04 0.50 0.00 7.08 -1.78 -1.10 115.58 120.24 3df1 h ASN 77 Ca 0.01 0.18 -0.01 0.00 -3.08 0.00 0.00 56.30 53.39 3df1 h ASN 77 Cb 0.02 0.25 -0.02 0.00 -2.08 0.00 0.00 38.32 36.49 3df1 h ASN 77 CO -0.05 -0.11 -0.49 -0.07 -2.08 0.00 0.00 177.43 174.63 3df1 h LEU 78 N 0.22 -1.34 -0.21 6.14 3.38 -0.50 -0.44 115.31 122.56 3df1 h LEU 78 Ca 0.48 0.11 0.06 0.00 0.09 0.00 0.00 57.88 58.61 3df1 h LEU 78 Cb 0.89 0.44 -0.07 0.00 0.09 0.00 0.00 40.66 42.01 3df1 h LEU 78 CO -0.60 -0.66 -0.25 0.74 0.09 0.00 0.00 178.44 177.77 3df1 h THR 79 N -0.99 0.39 -0.11 0.22 2.02 -0.78 0.48 112.91 114.14 3df1 h THR 79 Ca -0.06 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.15 3df1 h THR 79 Cb 0.86 0.39 -0.00 0.00 -1.74 0.00 0.00 68.15 67.66 3df1 h THR 79 CO -0.06 0.00 0.25 0.00 0.37 0.00 0.00 175.52 176.08 3df1 h ALA 80 N 0.73 1.51 0.04 6.16 0.00 -1.02 -1.63 119.26 125.06 3df1 h ALA 80 Ca 0.12 -0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.68 3df1 h ALA 80 Cb 0.46 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.22 3df1 h ALA 80 CO -0.36 -0.31 -2.08 1.04 0.00 0.00 0.00 179.25 177.54 3df1 n GLN 81 N -3.29 0.69 0.00 0.00 6.02 0.71 -3.68 117.38 117.83 3df1 n GLN 81 Ca 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 57.00 57.19 3df1 n GLN 81 Cb 0.34 -1.66 0.00 0.00 1.02 0.00 0.00 30.24 29.94 3df1 n GLN 81 CO 0.00 0.00 0.00 0.44 -1.01 0.00 0.00 177.06 176.49 3df1 n ILE 82 N -3.19 0.00 -0.03 5.09 -5.35 0.14 -3.24 119.36 112.77 3df1 n ILE 82 Ca -0.31 0.00 -0.07 0.00 -0.27 0.00 0.00 62.75 62.10 3df1 n ILE 82 Cb 1.06 -0.18 -0.02 0.00 -1.74 0.00 0.00 39.64 38.75 3df1 n ILE 82 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 3df1 n ASN 83 N -0.47 1.19 -2.51 7.28 3.02 -1.11 -4.73 115.26 117.92 3df1 n ASN 83 Ca 0.00 0.19 -0.18 0.00 -0.03 0.00 0.00 54.58 54.55 3df1 n ASN 83 Cb 0.01 -0.43 -0.10 0.00 -0.61 0.00 0.00 39.78 38.64 3df1 n ASN 83 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3df1 n LYS 84 N -3.73 2.18 0.00 3.52 4.01 -1.20 -3.39 118.16 119.54 3df1 n LYS 84 Ca -0.13 -1.22 0.00 0.00 -0.51 0.00 0.00 58.31 56.45 3df1 n LYS 84 Cb 0.40 -2.19 0.00 0.00 -0.51 0.00 0.00 35.03 32.73 3df1 n LYS 84 CO 0.00 0.00 0.00 1.47 -1.11 0.00 0.00 177.40 177.76 3df1 n LEU 85 N 3.03 0.00 0.00 -0.35 -0.00 -1.26 -5.01 117.00 113.41 3df1 n LEU 85 Ca 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.48 3df1 n LEU 85 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 3df1 n LEU 85 CO 0.38 -0.04 0.00 0.00 -0.00 0.00 0.00 177.39 177.73