#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df1 s LEU 2 N 0.00 2.35 0.02 -3.43 2.96 -1.26 -4.93 118.68 114.39 3df1 s LEU 2 Ca 0.00 -0.77 -0.30 0.00 -0.22 0.00 0.00 54.13 52.84 3df1 s LEU 2 Cb 0.00 -1.11 -0.08 0.00 0.50 0.00 0.00 46.19 45.50 3df1 s LEU 2 CO 0.00 0.13 1.78 -0.44 -1.32 0.00 0.00 176.35 176.49 3df1 s SER 3 N -2.18 6.55 0.23 3.68 0.01 -1.26 -4.84 113.70 115.90 3df1 s SER 3 Ca 0.14 2.50 -0.15 0.00 1.31 0.00 0.00 55.95 59.74 3df1 s SER 3 Cb -0.09 -2.54 0.28 0.00 0.21 0.00 0.00 66.02 63.87 3df1 s SER 3 CO 0.06 -0.97 1.57 0.71 0.41 0.00 0.00 173.24 175.03 3df1 h THR 4 N 5.32 0.08 0.00 1.44 1.35 -1.98 1.32 112.91 120.43 3df1 h THR 4 Ca -0.44 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 3df1 h THR 4 Cb 1.21 0.08 0.00 0.00 -1.73 0.00 0.00 68.15 67.70 3df1 h THR 4 CO 0.94 0.00 0.00 1.21 -0.25 0.00 0.00 175.52 177.42 3df1 n GLU 5 N -5.50 0.00 -0.34 4.72 4.07 -1.26 -1.31 120.64 121.02 3df1 n GLU 5 Ca 0.10 0.56 0.32 0.00 -0.06 0.00 0.00 57.16 58.08 3df1 n GLU 5 Cb 0.41 -1.45 0.67 0.00 -0.06 0.00 0.00 31.44 31.01 3df1 n GLU 5 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3df1 h ALA 6 N -1.80 2.82 -0.01 4.31 0.00 -1.76 0.29 119.26 123.11 3df1 h ALA 6 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3df1 h ALA 6 Cb 0.00 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.87 3df1 h ALA 6 CO 0.00 -1.20 0.00 2.41 0.00 0.00 0.00 179.25 180.46 3df1 n THR 7 N -4.36 0.00 -0.20 0.00 -1.04 0.45 -0.63 114.28 108.50 3df1 n THR 7 Ca 0.27 1.32 -0.00 0.00 -2.04 0.00 0.00 64.05 63.59 3df1 n THR 7 Cb 1.15 -2.32 0.10 0.00 -1.82 0.00 0.00 70.33 67.45 3df1 n THR 7 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3df1 h ALA 8 N -2.00 0.75 -0.07 2.41 0.00 -0.65 -2.14 119.26 117.56 3df1 h ALA 8 Ca 0.00 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.03 3df1 h ALA 8 Cb 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 3df1 h ALA 8 CO 0.00 -0.22 -0.51 -0.22 0.00 0.00 0.00 179.25 178.30 3df1 h LYS 9 N 0.37 -0.58 -0.09 0.00 1.63 -0.48 -0.04 116.57 117.38 3df1 h LYS 9 Ca 0.30 0.04 0.03 0.00 -0.85 0.00 0.00 60.65 60.17 3df1 h LYS 9 Cb 0.38 0.13 -0.00 0.00 -0.60 0.00 0.00 32.23 32.14 3df1 h LYS 9 CO -0.32 -0.39 0.13 0.97 -3.45 0.00 0.00 179.45 176.40 3df1 h ILE 10 N -0.60 0.36 0.58 2.00 6.09 -0.42 -2.75 117.51 122.76 3df1 h ILE 10 Ca 0.03 0.00 -0.03 0.00 -1.37 0.00 0.00 64.86 63.50 3df1 h ILE 10 Cb 0.69 0.89 0.01 0.00 0.47 0.00 0.00 36.82 38.87 3df1 h ILE 10 CO -0.39 0.00 -0.28 0.58 -3.07 0.00 0.00 178.15 174.99 3df1 h VAL 11 N 0.00 0.03 -0.98 2.19 2.07 -0.38 -3.18 116.25 116.01 3df1 h VAL 11 Ca 0.04 -0.44 0.27 0.00 0.82 0.00 0.00 66.70 67.39 3df1 h VAL 11 Cb 0.31 0.05 -0.06 0.00 -1.52 0.00 0.00 31.29 30.07 3df1 h VAL 11 CO -0.00 0.01 0.68 0.77 0.02 0.00 0.00 177.57 179.05 3df1 h SER 12 N -1.19 0.17 0.60 0.57 4.64 -1.14 0.59 113.55 117.78 3df1 h SER 12 Ca -0.08 0.02 -0.02 0.00 -0.47 0.00 0.00 61.79 61.24 3df1 h SER 12 Cb 0.60 -0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.69 3df1 h SER 12 CO 0.13 0.05 -0.10 -0.33 -0.87 0.00 0.00 176.83 175.71 3df1 h GLU 13 N 0.16 0.00 0.00 4.77 5.08 -1.50 -3.31 114.58 119.77 3df1 h GLU 13 Ca 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.85 3df1 h GLU 13 Cb 1.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.92 3df1 h GLU 13 CO -0.10 0.10 -0.61 1.19 -1.00 0.00 0.00 179.01 178.60 3df1 n PHE 14 N -3.38 0.00 -1.52 4.33 3.01 0.01 -5.08 117.46 114.83 3df1 n PHE 14 Ca -0.01 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.04 3df1 n PHE 14 Cb 0.28 0.00 0.02 0.00 -0.01 0.00 0.00 39.48 39.76 3df1 n PHE 14 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3df1 n GLY 15 N 1.60 -0.98 0.00 1.37 0.00 0.19 -4.57 105.19 102.80 3df1 n GLY 15 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3df1 n GLY 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3df1 n ARG 16 N 0.20 0.00 0.00 1.61 5.12 -1.26 -4.70 116.66 117.63 3df1 n ARG 16 Ca 0.11 0.47 0.00 0.00 -1.93 0.00 0.00 57.85 56.50 3df1 n ARG 16 Cb 0.41 -1.51 0.00 0.00 -1.16 0.00 0.00 32.46 30.20 3df1 n ARG 16 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 3df1 n ASP 17 N -1.47 0.00 -3.69 0.55 5.68 -1.26 -5.15 116.55 111.21 3df1 n ASP 17 Ca 0.00 0.00 -0.11 0.00 -0.50 0.00 0.00 54.79 54.18 3df1 n ASP 17 Cb 0.01 0.00 -0.10 0.00 -1.14 0.00 0.00 41.12 39.90 3df1 n ASP 17 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3df1 s ALA 18 N -1.00 -1.24 -0.96 2.12 0.00 -1.26 -4.87 121.76 114.56 3df1 s ALA 18 Ca 0.00 1.59 -0.05 0.00 0.00 0.00 0.00 51.96 53.50 3df1 s ALA 18 Cb 0.00 -0.95 0.01 0.00 0.00 0.00 0.00 23.12 22.18 3df1 s ALA 18 CO 0.00 -0.27 0.83 -1.71 0.00 0.00 0.00 175.76 174.62 3df1 n ASN 19 N 3.65 -4.53 -3.03 0.00 5.15 -1.26 -4.97 115.26 110.27 3df1 n ASN 19 Ca -0.19 -0.40 -0.23 0.00 -0.60 0.00 0.00 54.58 53.17 3df1 n ASN 19 Cb 0.56 -3.80 -0.03 0.00 -0.53 0.00 0.00 39.78 35.98 3df1 n ASN 19 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 3df1 n ASP 20 N -1.93 2.80 -0.28 1.20 5.75 -1.26 -4.93 116.55 117.89 3df1 n ASP 20 Ca -0.04 -3.36 0.05 0.00 -0.01 0.00 0.00 54.79 51.43 3df1 n ASP 20 Cb 0.56 -0.58 0.20 0.00 -1.03 0.00 0.00 41.12 40.27 3df1 n ASP 20 CO 0.00 0.00 0.00 0.71 -0.11 0.00 0.00 177.20 177.80 3df1 h THR 21 N 2.09 0.76 -0.11 2.12 1.35 -1.95 -0.71 112.91 116.46 3df1 h THR 21 Ca 0.12 -0.21 0.03 0.00 -0.55 0.00 0.00 66.41 65.79 3df1 h THR 21 Cb 0.74 0.09 -0.00 0.00 -1.73 0.00 0.00 68.15 67.24 3df1 h THR 21 CO 0.67 0.11 0.38 1.23 -0.25 0.00 0.00 175.52 177.66 3df1 h GLY 22 N 0.62 0.00 -4.84 5.82 0.00 -2.00 -3.38 103.07 99.29 3df1 h GLY 22 Ca 0.43 0.00 -0.65 0.00 0.00 0.00 0.00 47.33 47.11 3df1 h GLY 22 CO -0.34 0.00 -0.36 -1.26 0.00 0.00 0.00 176.54 174.58 3df1 n SER 23 N -3.09 -0.58 0.00 0.19 2.88 -0.27 -4.77 113.62 107.97 3df1 n SER 23 Ca 0.00 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.68 3df1 n SER 23 Cb 0.46 -1.04 0.00 0.00 -0.75 0.00 0.00 64.21 62.87 3df1 n SER 23 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 3df1 n THR 24 N 0.04 0.00 -0.33 2.46 -2.24 -1.26 -1.94 114.28 111.01 3df1 n THR 24 Ca 0.16 1.45 0.10 0.00 -2.27 0.00 0.00 64.05 63.49 3df1 n THR 24 Cb 0.27 -2.35 0.22 0.00 -2.10 0.00 0.00 70.33 66.37 3df1 n THR 24 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3df1 h GLU 25 N 0.00 0.03 -0.32 -0.78 3.07 -1.91 0.11 114.58 114.78 3df1 h GLU 25 Ca 0.00 -0.00 0.07 0.00 -0.50 0.00 0.00 59.36 58.93 3df1 h GLU 25 Cb 0.00 -0.01 -0.08 0.00 -0.84 0.00 0.00 28.75 27.82 3df1 h GLU 25 CO 0.00 0.02 -0.33 0.28 -1.40 0.00 0.00 179.01 177.57 3df1 h VAL 26 N 0.03 0.24 -0.52 3.13 2.07 -1.77 -2.33 116.25 117.09 3df1 h VAL 26 Ca 0.52 0.00 0.10 0.00 0.82 0.00 0.00 66.70 68.14 3df1 h VAL 26 Cb 0.98 0.24 -0.11 0.00 -1.52 0.00 0.00 31.29 30.88 3df1 h VAL 26 CO -0.89 0.00 -0.27 1.56 0.02 0.00 0.00 177.57 177.99 3df1 h GLN 27 N -0.30 -0.14 0.00 1.57 4.20 -0.09 -0.30 115.11 120.05 3df1 h GLN 27 Ca 0.15 0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.87 3df1 h GLN 27 Cb 0.54 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.36 3df1 h GLN 27 CO -0.49 -0.09 0.00 0.28 -0.67 0.00 0.00 178.83 177.86 3df1 n VAL 28 N -5.42 0.00 -0.18 -0.54 0.31 -0.89 -0.11 118.33 111.49 3df1 n VAL 28 Ca 0.04 1.47 -0.12 0.00 -0.01 0.00 0.00 64.34 65.72 3df1 n VAL 28 Cb 0.34 -2.17 -0.09 0.00 -0.91 0.00 0.00 33.84 31.01 3df1 n VAL 28 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3df1 h ALA 29 N -1.45 -0.67 -1.05 3.52 0.00 -1.32 0.73 119.26 119.03 3df1 h ALA 29 Ca 0.00 0.02 0.29 0.00 0.00 0.00 0.00 54.91 55.22 3df1 h ALA 29 Cb 0.00 1.14 -0.12 0.00 0.00 0.00 0.00 17.79 18.81 3df1 h ALA 29 CO 0.00 -0.93 0.64 1.25 0.00 0.00 0.00 179.25 180.21 3df1 h LEU 30 N -0.26 0.52 -0.02 0.00 6.46 -0.89 0.32 115.31 121.44 3df1 h LEU 30 Ca 0.08 0.13 -0.06 0.00 -0.12 0.00 0.00 57.88 57.91 3df1 h LEU 30 Cb 0.48 0.06 0.00 0.00 -0.73 0.00 0.00 40.66 40.47 3df1 h LEU 30 CO -0.59 0.02 -0.24 -0.07 -0.62 0.00 0.00 178.44 176.94 3df1 h LEU 31 N 0.42 0.25 -2.00 2.25 -0.00 0.29 -3.21 115.31 113.31 3df1 h LEU 31 Ca 0.66 -0.72 0.25 0.00 -0.00 0.00 0.00 57.88 58.08 3df1 h LEU 31 Cb 1.55 -0.07 -0.03 0.00 -0.00 0.00 0.00 40.66 42.10 3df1 h LEU 31 CO -0.44 0.93 0.64 0.74 -0.00 0.00 0.00 178.44 180.31 3df1 h THR 32 N -0.42 0.55 0.00 0.22 2.02 0.23 -2.41 112.91 113.10 3df1 h THR 32 Ca -0.02 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.16 3df1 h THR 32 Cb 0.95 0.56 0.00 0.00 -1.74 0.00 0.00 68.15 67.92 3df1 h THR 32 CO 0.05 0.00 0.00 0.00 0.37 0.00 0.00 175.52 175.94 3df1 n ALA 33 N -2.70 -0.09 0.02 6.16 0.00 -0.55 0.60 120.51 123.95 3df1 n ALA 33 Ca 0.18 0.00 0.22 0.00 0.00 0.00 0.00 53.44 53.84 3df1 n ALA 33 Cb 0.95 0.08 0.69 0.00 0.00 0.00 0.00 19.45 21.16 3df1 n ALA 33 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 3df1 h GLN 34 N 0.00 0.00 0.45 0.00 7.50 -1.67 1.00 115.11 122.39 3df1 h GLN 34 Ca 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 58.65 59.13 3df1 h GLN 34 Cb 0.00 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.53 3df1 h GLN 34 CO 0.00 0.00 -0.22 0.82 -1.50 0.00 0.00 178.83 177.93 3df1 h ILE 35 N 0.00 0.27 0.00 2.54 1.08 -0.96 0.60 117.51 121.04 3df1 h ILE 35 Ca 0.26 -0.56 0.00 0.00 -0.39 0.00 0.00 64.86 64.17 3df1 h ILE 35 Cb 1.48 0.42 0.00 0.00 -3.07 0.00 0.00 36.82 35.65 3df1 h ILE 35 CO -0.00 0.05 0.00 0.78 -0.69 0.00 0.00 178.15 178.29 3df1 h ASN 36 N -1.05 0.00 0.07 1.72 -0.26 0.19 -3.16 115.58 113.09 3df1 h ASN 36 Ca -0.06 0.00 -0.29 0.00 -0.56 0.00 0.00 56.30 55.39 3df1 h ASN 36 Cb 0.56 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.79 3df1 h ASN 36 CO 0.10 0.00 -1.57 -0.74 -1.06 0.00 0.00 177.43 174.16 3df1 h HIS 37 N 0.00 0.26 -0.81 1.19 2.76 -0.89 -3.35 115.15 114.31 3df1 h HIS 37 Ca 0.00 -0.19 0.23 0.00 -2.20 0.00 0.00 60.37 58.22 3df1 h HIS 37 Cb 0.38 -0.01 -0.03 0.00 1.55 0.00 0.00 27.41 29.29 3df1 h HIS 37 CO 0.00 1.62 0.58 -0.07 -1.30 0.00 0.00 177.93 178.76 3df1 h LEU 38 N -0.47 0.02 -0.96 0.26 4.07 -0.84 -0.75 115.31 116.65 3df1 h LEU 38 Ca -0.37 0.00 0.27 0.00 0.08 0.00 0.00 57.88 57.86 3df1 h LEU 38 Cb 1.66 -0.00 -0.17 0.00 1.08 0.00 0.00 40.66 43.23 3df1 h LEU 38 CO -0.05 0.01 0.09 1.56 -1.08 0.00 0.00 178.44 178.97 3df1 h GLN 39 N 0.02 0.04 0.41 1.13 1.08 -1.69 0.51 115.11 116.61 3df1 h GLN 39 Ca 0.39 -0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.57 3df1 h GLN 39 Cb 1.53 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 28.95 3df1 h GLN 39 CO -0.01 0.03 -0.20 0.78 -0.95 0.00 0.00 178.83 178.48 3df1 h GLY 40 N 0.04 -0.57 0.34 3.46 0.00 -1.37 0.85 103.07 105.81 3df1 h GLY 40 Ca 0.60 0.21 0.15 0.00 0.00 0.00 0.00 47.33 48.29 3df1 h GLY 40 CO -0.85 -0.21 0.62 0.84 0.00 0.00 0.00 176.54 176.94 3df1 h HIS 41 N -0.73 1.10 0.06 5.60 -0.00 -0.80 -1.17 115.15 119.21 3df1 h HIS 41 Ca -0.06 0.03 -0.24 0.00 -0.00 0.00 0.00 60.37 60.11 3df1 h HIS 41 Cb 0.51 -0.34 -0.00 0.00 -0.00 0.00 0.00 27.41 27.58 3df1 h HIS 41 CO -0.01 0.36 -1.08 0.74 -0.00 0.00 0.00 177.93 177.95 3df1 h PHE 42 N 0.89 0.39 -0.75 5.26 0.05 0.03 -3.10 116.94 119.72 3df1 h PHE 42 Ca 0.53 -0.26 0.10 0.00 3.82 0.00 0.00 57.97 62.16 3df1 h PHE 42 Cb 0.66 -0.03 -0.05 0.00 2.00 0.00 0.00 35.95 38.53 3df1 h PHE 42 CO -0.00 1.15 0.49 0.00 -0.18 0.00 0.00 178.31 179.77 3df1 h ALA 43 N 0.76 1.84 -2.12 2.45 0.00 0.19 -2.91 119.26 119.47 3df1 h ALA 43 Ca -0.09 -0.01 -0.46 0.00 0.00 0.00 0.00 54.91 54.35 3df1 h ALA 43 Cb 1.77 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 19.43 3df1 h ALA 43 CO 0.17 -0.00 -0.24 -2.00 0.00 0.00 0.00 179.25 177.18 3df1 s GLU 44 N -5.59 3.32 0.00 0.00 2.12 -0.71 -4.50 118.70 113.34 3df1 s GLU 44 Ca -0.09 -0.56 0.00 0.00 0.36 0.00 0.00 54.97 54.68 3df1 s GLU 44 Cb 0.20 -2.71 0.00 0.00 0.26 0.00 0.00 34.13 31.89 3df1 s GLU 44 CO 0.77 0.09 0.00 0.72 -0.54 0.00 0.00 175.26 176.30 3df1 n HIS 45 N -1.76 0.00 0.00 5.30 8.25 -1.26 -4.75 115.22 121.00 3df1 n HIS 45 Ca -0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 3df1 n HIS 45 Cb 0.57 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.68 3df1 n HIS 45 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3df1 n LYS 46 N 0.00 0.00 0.00 -0.41 5.02 -1.10 -4.47 118.16 117.20 3df1 n LYS 46 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3df1 n LYS 46 Cb 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 35.03 34.92 3df1 n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3df1 n LYS 47 N 0.00 0.88 -1.47 1.97 5.02 -1.26 -4.31 118.16 118.99 3df1 n LYS 47 Ca 0.00 0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 55.96 3df1 n LYS 47 Cb 0.00 -1.36 -0.05 0.00 -0.02 0.00 0.00 35.03 33.60 3df1 n LYS 47 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 3df1 n ASP 48 N -0.04 7.64 -0.07 4.39 -0.08 -1.26 -4.72 116.55 122.40 3df1 n ASP 48 Ca 0.00 -2.79 -0.10 0.00 -1.51 0.00 0.00 54.79 50.39 3df1 n ASP 48 Cb 0.18 -1.44 -0.04 0.00 2.34 0.00 0.00 41.12 42.17 3df1 n ASP 48 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 3df1 h HIS 49 N 4.27 -1.06 -1.01 -0.67 3.86 -1.99 -1.73 115.15 116.82 3df1 h HIS 49 Ca 0.64 0.06 0.25 0.00 -1.16 0.00 0.00 60.37 60.15 3df1 h HIS 49 Cb 0.57 0.51 -0.12 0.00 1.06 0.00 0.00 27.41 29.43 3df1 h HIS 49 CO 1.74 -0.42 0.61 0.45 0.86 0.00 0.00 177.93 181.17 3df1 h HIS 50 N -0.35 0.94 0.00 2.45 3.86 -1.98 0.65 115.15 120.73 3df1 h HIS 50 Ca 0.13 0.03 -0.11 0.00 -1.16 0.00 0.00 60.37 59.26 3df1 h HIS 50 Cb 0.57 -0.27 -0.02 0.00 1.06 0.00 0.00 27.41 28.75 3df1 h HIS 50 CO -0.53 0.08 -0.54 0.77 0.86 0.00 0.00 177.93 178.57 3df1 h SER 51 N 0.56 0.00 -0.69 2.45 0.02 -1.73 -2.96 113.55 111.19 3df1 h SER 51 Ca 0.63 0.00 0.06 0.00 -0.84 0.00 0.00 61.79 61.64 3df1 h SER 51 Cb 1.26 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.75 3df1 h SER 51 CO -0.43 0.54 0.39 -0.09 -1.14 0.00 0.00 176.83 176.11 3df1 h ARG 52 N 0.00 0.70 -0.71 3.45 9.65 0.98 -2.33 114.38 126.13 3df1 h ARG 52 Ca -0.01 -0.04 0.11 0.00 -1.10 0.00 0.00 59.98 58.94 3df1 h ARG 52 Cb 1.03 -0.16 -0.12 0.00 -1.39 0.00 0.00 29.97 29.33 3df1 h ARG 52 CO 0.07 0.46 -0.41 0.00 2.80 0.00 0.00 179.97 182.89 3df1 h ARG 53 N 0.72 -0.14 -0.64 0.20 2.47 -1.29 0.44 114.38 116.15 3df1 h ARG 53 Ca 0.31 0.01 0.09 0.00 -1.26 0.00 0.00 59.98 59.13 3df1 h ARG 53 Cb 0.19 0.03 -0.07 0.00 -1.65 0.00 0.00 29.97 28.47 3df1 h ARG 53 CO -0.18 -0.09 0.27 0.78 0.56 0.00 0.00 179.97 181.31 3df1 h GLY 54 N -0.15 0.92 0.69 0.04 0.00 -1.55 0.18 103.07 103.21 3df1 h GLY 54 Ca 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 47.33 47.37 3df1 h GLY 54 CO -0.77 0.01 -0.34 -2.00 0.00 0.00 0.00 176.54 173.44 3df1 h LEU 55 N 0.48 -0.81 -0.96 3.11 5.85 -0.29 -0.82 115.31 121.87 3df1 h LEU 55 Ca 0.32 0.03 0.21 0.00 0.84 0.00 0.00 57.88 59.28 3df1 h LEU 55 Cb 0.37 0.21 -0.12 0.00 0.37 0.00 0.00 40.66 41.50 3df1 h LEU 55 CO -0.29 -0.57 0.53 -0.07 -0.34 0.00 0.00 178.44 177.70 3df1 h LEU 56 N -0.94 0.61 0.92 2.25 4.07 -0.07 0.55 115.31 122.69 3df1 h LEU 56 Ca -0.10 0.12 -0.05 0.00 0.08 0.00 0.00 57.88 57.94 3df1 h LEU 56 Cb 0.72 0.03 0.01 0.00 1.08 0.00 0.00 40.66 42.51 3df1 h LEU 56 CO 0.15 0.14 -0.44 -0.09 -1.08 0.00 0.00 178.44 177.12 3df1 h ARG 57 N 0.59 -1.19 0.00 1.13 1.12 -0.50 -0.75 114.38 114.77 3df1 h ARG 57 Ca 0.58 0.08 -0.01 0.00 -1.11 0.00 0.00 59.98 59.53 3df1 h ARG 57 Cb 1.02 0.27 -0.00 0.00 -0.01 0.00 0.00 29.97 31.26 3df1 h ARG 57 CO -0.45 -0.80 -0.03 0.00 -3.11 0.00 0.00 179.97 175.58 3df1 h MET 58 N -1.33 0.00 0.38 0.20 -0.00 -0.51 -1.44 114.93 112.23 3df1 h MET 58 Ca -0.13 0.00 -0.02 0.00 -0.00 0.00 0.00 59.70 59.55 3df1 h MET 58 Cb 0.95 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.55 3df1 h MET 58 CO 0.21 0.03 -0.18 0.28 -0.00 0.00 0.00 176.91 177.24 3df1 h VAL 59 N 0.00 0.61 -0.63 -0.10 2.07 0.35 -2.37 116.25 116.18 3df1 h VAL 59 Ca -0.00 -0.35 0.02 0.00 0.82 0.00 0.00 66.70 67.18 3df1 h VAL 59 Cb 0.06 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 3df1 h VAL 59 CO 0.00 0.07 0.42 0.77 0.02 0.00 0.00 177.57 178.85 3df1 h SER 60 N -0.72 0.69 -0.75 0.57 4.64 -0.68 -1.73 113.55 115.56 3df1 h SER 60 Ca -0.05 -0.01 0.01 0.00 -0.47 0.00 0.00 61.79 61.26 3df1 h SER 60 Cb 0.50 -0.17 -0.04 0.00 -0.31 0.00 0.00 62.40 62.39 3df1 h SER 60 CO 0.09 0.49 0.50 -0.61 -0.87 0.00 0.00 176.83 176.43 3df1 h GLN 61 N 0.81 0.99 -0.21 4.77 4.15 -1.10 -1.53 115.11 122.98 3df1 h GLN 61 Ca 0.24 -0.06 0.02 0.00 0.77 0.00 0.00 58.65 59.62 3df1 h GLN 61 Cb -0.03 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 27.41 3df1 h GLN 61 CO -0.06 0.65 0.06 -0.09 -1.93 0.00 0.00 178.83 177.46 3df1 h ARG 62 N 1.02 0.14 0.37 1.69 2.43 -0.78 0.77 114.38 120.02 3df1 h ARG 62 Ca 0.28 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.43 3df1 h ARG 62 Cb -0.11 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.39 3df1 h ARG 62 CO -0.06 0.10 -0.39 -0.09 -1.51 0.00 0.00 179.97 178.01 3df1 h ARG 63 N 0.15 -0.74 -0.01 0.20 9.65 -1.34 0.50 114.38 122.80 3df1 h ARG 63 Ca 0.10 0.05 0.00 0.00 -1.10 0.00 0.00 59.98 59.03 3df1 h ARG 63 Cb 0.08 0.17 -0.00 0.00 -1.39 0.00 0.00 29.97 28.83 3df1 h ARG 63 CO -0.11 -0.49 0.41 0.87 2.80 0.00 0.00 179.97 183.45 3df1 h LYS 64 N -0.77 0.00 0.04 0.20 1.57 -1.10 0.21 116.57 116.72 3df1 h LYS 64 Ca -0.05 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.51 3df1 h LYS 64 Cb 0.67 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.96 3df1 h LYS 64 CO -0.06 0.00 -1.22 -0.07 -0.57 0.00 0.00 179.45 177.54 3df1 h LEU 65 N 0.00 0.12 -0.47 2.94 -0.00 0.76 -3.30 115.31 115.36 3df1 h LEU 65 Ca 0.00 -0.69 -0.03 0.00 -0.00 0.00 0.00 57.88 57.16 3df1 h LEU 65 Cb 0.83 -0.04 -0.02 0.00 -0.00 0.00 0.00 40.66 41.43 3df1 h LEU 65 CO -0.00 1.50 0.17 -0.07 -0.00 0.00 0.00 178.44 180.04 3df1 h LEU 66 N -0.74 0.66 -0.80 1.67 3.38 0.21 -2.62 115.31 117.07 3df1 h LEU 66 Ca -0.31 -0.19 0.13 0.00 0.09 0.00 0.00 57.88 57.61 3df1 h LEU 66 Cb 1.44 -0.17 -0.09 0.00 0.09 0.00 0.00 40.66 41.93 3df1 h LEU 66 CO -0.10 0.67 0.39 0.44 0.09 0.00 0.00 178.44 179.93 3df1 h ASP 67 N 0.61 0.46 0.37 -0.43 3.32 -0.87 -0.69 116.42 119.20 3df1 h ASP 67 Ca 0.15 0.09 -0.01 0.00 0.02 0.00 0.00 57.03 57.28 3df1 h ASP 67 Cb 0.23 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 3df1 h ASP 67 CO -0.01 0.21 -0.29 0.22 -1.72 0.00 0.00 179.24 177.65 3df1 h TYR 68 N 0.58 -0.76 -0.57 4.55 3.20 -1.56 -1.22 116.97 121.19 3df1 h TYR 68 Ca 0.43 -0.00 0.12 0.00 3.14 0.00 0.00 58.73 62.41 3df1 h TYR 68 Cb 0.58 0.28 -0.10 0.00 1.54 0.00 0.00 36.73 39.03 3df1 h TYR 68 CO -0.11 -0.43 -0.05 1.25 -1.64 0.00 0.00 178.16 177.18 3df1 h LEU 69 N -0.66 -0.35 -2.39 2.82 7.12 -0.98 0.55 115.31 121.41 3df1 h LEU 69 Ca -0.03 0.15 -0.00 0.00 0.13 0.00 0.00 57.88 58.13 3df1 h LEU 69 Cb 0.57 0.29 -0.00 0.00 -0.53 0.00 0.00 40.66 40.99 3df1 h LEU 69 CO -0.01 -0.13 -0.02 0.50 -0.13 0.00 0.00 178.44 178.65 3df1 h LYS 70 N 0.07 0.00 0.06 1.25 3.64 -0.84 0.29 116.57 121.05 3df1 h LYS 70 Ca 0.29 0.00 -0.32 0.00 -1.27 0.00 0.00 60.65 59.35 3df1 h LYS 70 Cb 0.46 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.25 3df1 h LYS 70 CO -0.53 0.02 -1.79 0.00 -2.27 0.00 0.00 179.45 174.88 3df1 h ARG 71 N 0.00 0.13 -0.34 1.90 3.08 0.12 -3.35 114.38 115.91 3df1 h ARG 71 Ca -0.00 -0.22 0.00 0.00 0.07 0.00 0.00 59.98 59.83 3df1 h ARG 71 Cb 0.18 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.31 3df1 h ARG 71 CO 0.00 0.84 0.00 1.63 -1.07 0.00 0.00 179.97 181.37 3df1 n LYS 72 N -3.26 3.09 0.00 0.04 4.76 0.27 -4.84 118.16 118.22 3df1 n LYS 72 Ca -0.22 -2.60 0.00 0.00 -2.87 0.00 0.00 58.31 52.61 3df1 n LYS 72 Cb 1.05 -1.68 0.00 0.00 -1.84 0.00 0.00 35.03 32.56 3df1 n LYS 72 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 3df1 n ASP 73 N 0.05 0.00 0.22 4.39 -0.08 0.07 -5.02 116.55 116.18 3df1 n ASP 73 Ca 0.19 0.00 0.17 0.00 -1.51 0.00 0.00 54.79 53.64 3df1 n ASP 73 Cb 0.75 0.00 0.85 0.00 2.34 0.00 0.00 41.12 45.06 3df1 n ASP 73 CO 0.00 0.00 0.00 0.58 0.12 0.00 0.00 177.20 177.90 3df1 h VAL 74 N 0.00 0.42 0.00 5.18 2.07 -1.69 -3.09 116.25 119.13 3df1 h VAL 74 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 3df1 h VAL 74 Cb 0.00 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 30.60 3df1 h VAL 74 CO 0.00 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.59 3df1 n ALA 75 N -2.30 -0.03 -0.32 1.67 0.00 -1.26 -2.19 120.51 116.08 3df1 n ALA 75 Ca 0.01 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.66 3df1 n ALA 75 Cb 0.32 0.00 0.40 0.00 0.00 0.00 0.00 19.45 20.17 3df1 n ALA 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df1 h ARG 76 N 0.00 0.11 0.08 0.00 3.08 -1.91 -1.77 114.38 113.96 3df1 h ARG 76 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3df1 h ARG 76 Cb 0.00 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.01 3df1 h ARG 76 CO 0.00 0.07 -0.19 -0.92 -1.07 0.00 0.00 179.97 177.87 3df1 h TYR 77 N 0.12 -0.54 -0.36 3.04 3.20 -1.57 -0.21 116.97 120.65 3df1 h TYR 77 Ca 0.68 0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.66 3df1 h TYR 77 Cb 1.54 0.22 -0.01 0.00 1.54 0.00 0.00 36.73 40.02 3df1 h TYR 77 CO -0.22 -0.22 0.52 1.79 -1.64 0.00 0.00 178.16 178.39 3df1 h THR 78 N -0.29 0.23 0.02 1.81 1.35 -0.84 -2.82 112.91 112.37 3df1 h THR 78 Ca -0.01 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.85 3df1 h THR 78 Cb 0.28 0.56 0.00 0.00 -1.73 0.00 0.00 68.15 67.26 3df1 h THR 78 CO -0.08 0.00 -0.01 0.03 -0.25 0.00 0.00 175.52 175.21 3df1 h ARG 79 N 0.00 -0.02 -0.90 4.72 3.08 -0.84 -3.34 114.38 117.07 3df1 h ARG 79 Ca 0.17 0.00 0.22 0.00 0.07 0.00 0.00 59.98 60.44 3df1 h ARG 79 Cb 1.21 0.01 -0.17 0.00 0.08 0.00 0.00 29.97 31.09 3df1 h ARG 79 CO -0.00 -0.02 -0.10 -0.11 -1.07 0.00 0.00 179.97 178.68 3df1 n LEU 80 N -2.57 -0.21 -0.23 3.04 0.00 -0.19 0.26 117.00 117.09 3df1 n LEU 80 Ca -0.00 1.54 -0.00 0.00 0.00 0.00 0.00 56.01 57.55 3df1 n LEU 80 Cb 0.01 -0.52 0.07 0.00 0.00 0.00 0.00 43.42 42.98 3df1 n LEU 80 CO 0.01 -1.52 0.72 0.40 0.00 0.00 0.00 177.39 176.99 3df1 h ILE 81 N 0.00 0.30 0.40 1.96 2.04 -1.68 -1.62 117.51 118.91 3df1 h ILE 81 Ca 0.49 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.34 3df1 h ILE 81 Cb 0.91 0.30 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 3df1 h ILE 81 CO -0.89 0.00 -0.45 -0.08 0.00 0.00 0.00 178.15 176.73 3df1 h GLU 82 N -0.02 -0.83 0.00 2.37 4.57 -0.32 0.23 114.58 120.58 3df1 h GLU 82 Ca 0.32 0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.56 3df1 h GLU 82 Cb 0.51 0.19 0.00 0.00 -0.16 0.00 0.00 28.75 29.29 3df1 h GLU 82 CO -0.70 -0.56 0.11 0.00 -1.18 0.00 0.00 179.01 176.68 3df1 h ARG 83 N -0.86 0.00 -0.09 1.92 3.08 -1.37 -0.28 114.38 116.77 3df1 h ARG 83 Ca -0.05 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3df1 h ARG 83 Cb 0.76 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.81 3df1 h ARG 83 CO -0.08 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.10 3df1 n LEU 84 N -2.97 2.39 -3.91 3.04 4.32 -0.65 -4.99 117.00 114.22 3df1 n LEU 84 Ca -0.03 -1.17 -0.26 0.00 -0.02 0.00 0.00 56.01 54.53 3df1 n LEU 84 Cb 0.17 -0.05 0.00 0.00 -1.62 0.00 0.00 43.42 41.92 3df1 n LEU 84 CO 0.17 0.47 -0.12 0.61 -1.22 0.00 0.00 177.39 177.31 3df1 n GLY 85 N 0.82 -0.30 1.49 -0.72 0.00 0.68 -4.97 105.19 102.18 3df1 n GLY 85 Ca 0.10 0.15 -0.08 0.00 0.00 0.00 0.00 46.02 46.18 3df1 n GLY 85 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3df1 n LEU 86 N -4.40 0.00 -2.80 0.99 4.77 -0.53 -4.83 117.00 110.19 3df1 n LEU 86 Ca -0.22 -0.89 -0.04 0.00 -0.03 0.00 0.00 56.01 54.84 3df1 n LEU 86 Cb 0.64 -0.20 0.02 0.00 -2.33 0.00 0.00 43.42 41.55 3df1 n LEU 86 CO 0.74 -0.63 0.20 -1.14 -1.33 0.00 0.00 177.39 175.24 3df1 n ARG 87 N -1.58 -1.29 -0.48 3.23 3.00 -1.26 -4.88 116.66 113.40 3df1 n ARG 87 Ca 0.06 1.12 0.00 0.00 -0.00 0.00 0.00 57.85 59.04 3df1 n ARG 87 Cb 0.23 -4.95 0.00 0.00 0.00 0.00 0.00 32.46 27.73 3df1 n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17