#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df3 s LEU 2 N 0.00 2.34 0.02 -3.43 2.96 -1.26 -4.93 118.68 114.38 3df3 s LEU 2 Ca 0.00 -0.75 -0.30 0.00 -0.22 0.00 0.00 54.13 52.86 3df3 s LEU 2 Cb 0.00 -1.04 -0.08 0.00 0.50 0.00 0.00 46.19 45.57 3df3 s LEU 2 CO 0.00 0.10 1.79 -0.44 -1.32 0.00 0.00 176.35 176.48 3df3 s SER 3 N -2.14 6.55 0.24 3.68 0.01 -1.26 -4.83 113.70 115.95 3df3 s SER 3 Ca 0.12 2.50 -0.13 0.00 1.31 0.00 0.00 55.95 59.75 3df3 s SER 3 Cb -0.09 -2.54 0.31 0.00 0.21 0.00 0.00 66.02 63.91 3df3 s SER 3 CO 0.06 -0.97 1.57 0.71 0.41 0.00 0.00 173.24 175.02 3df3 h THR 4 N 5.35 0.08 0.00 1.44 1.35 -1.98 1.23 112.91 120.38 3df3 h THR 4 Ca -0.44 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 3df3 h THR 4 Cb 1.21 0.08 0.00 0.00 -1.73 0.00 0.00 68.15 67.71 3df3 h THR 4 CO 0.94 0.00 0.00 1.21 -0.25 0.00 0.00 175.52 177.42 3df3 n GLU 5 N -5.53 0.00 -0.34 4.72 4.07 -1.26 -1.39 120.64 120.92 3df3 n GLU 5 Ca 0.11 0.56 0.31 0.00 -0.06 0.00 0.00 57.16 58.08 3df3 n GLU 5 Cb 0.42 -1.46 0.65 0.00 -0.06 0.00 0.00 31.44 31.00 3df3 n GLU 5 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3df3 h ALA 6 N -1.81 2.76 -0.20 4.31 0.00 -1.74 0.27 119.26 122.84 3df3 h ALA 6 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3df3 h ALA 6 Cb 0.00 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.87 3df3 h ALA 6 CO 0.00 -1.15 0.00 2.41 0.00 0.00 0.00 179.25 180.51 3df3 n THR 7 N -4.39 0.00 -0.19 0.00 -1.04 0.41 -0.55 114.28 108.52 3df3 n THR 7 Ca 0.27 1.32 -0.01 0.00 -2.04 0.00 0.00 64.05 63.59 3df3 n THR 7 Cb 1.14 -2.31 0.09 0.00 -1.82 0.00 0.00 70.33 67.43 3df3 n THR 7 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3df3 h ALA 8 N -2.00 0.68 -0.09 2.41 0.00 -0.71 -2.12 119.26 117.42 3df3 h ALA 8 Ca 0.00 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3df3 h ALA 8 Cb 0.00 0.13 -0.06 0.00 0.00 0.00 0.00 17.79 17.86 3df3 h ALA 8 CO 0.00 -0.28 -0.54 -0.22 0.00 0.00 0.00 179.25 178.21 3df3 h LYS 9 N 0.29 -0.59 -0.15 0.00 1.63 -0.52 0.11 116.57 117.34 3df3 h LYS 9 Ca 0.29 0.04 0.04 0.00 -0.85 0.00 0.00 60.65 60.17 3df3 h LYS 9 Cb 0.40 0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 32.16 3df3 h LYS 9 CO -0.35 -0.40 0.19 0.97 -3.45 0.00 0.00 179.45 176.42 3df3 h ILE 10 N -0.62 0.39 0.61 2.00 6.09 -0.37 -2.69 117.51 122.92 3df3 h ILE 10 Ca 0.03 0.00 -0.03 0.00 -1.37 0.00 0.00 64.86 63.49 3df3 h ILE 10 Cb 0.70 0.84 0.01 0.00 0.47 0.00 0.00 36.82 38.83 3df3 h ILE 10 CO -0.41 0.00 -0.29 0.58 -3.07 0.00 0.00 178.15 174.96 3df3 h VAL 11 N 0.00 0.00 -0.99 2.19 2.07 -0.34 -3.16 116.25 116.02 3df3 h VAL 11 Ca 0.07 -0.40 0.27 0.00 0.82 0.00 0.00 66.70 67.46 3df3 h VAL 11 Cb 0.46 0.01 -0.05 0.00 -1.52 0.00 0.00 31.29 30.18 3df3 h VAL 11 CO -0.00 0.00 0.69 0.77 0.02 0.00 0.00 177.57 179.05 3df3 h SER 12 N -1.22 0.13 0.70 0.57 4.64 -1.10 0.57 113.55 117.84 3df3 h SER 12 Ca -0.08 0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.24 3df3 h SER 12 Cb 0.63 -0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 3df3 h SER 12 CO 0.14 0.04 -0.06 -0.33 -0.87 0.00 0.00 176.83 175.74 3df3 h GLU 13 N 0.12 0.00 0.00 4.77 5.08 -1.49 -3.32 114.58 119.74 3df3 h GLU 13 Ca 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.85 3df3 h GLU 13 Cb 1.73 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.98 3df3 h GLU 13 CO -0.08 0.06 -0.57 1.19 -1.00 0.00 0.00 179.01 178.62 3df3 n PHE 14 N -3.25 0.00 -1.48 4.33 3.01 0.07 -5.08 117.46 115.06 3df3 n PHE 14 Ca -0.01 0.00 -0.40 0.00 1.01 0.00 0.00 57.45 58.06 3df3 n PHE 14 Cb 0.27 0.00 0.02 0.00 -0.01 0.00 0.00 39.48 39.77 3df3 n PHE 14 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3df3 n GLY 15 N 1.46 -1.30 0.00 1.37 0.00 0.18 -4.57 105.19 102.33 3df3 n GLY 15 Ca 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 46.02 45.97 3df3 n GLY 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3df3 n ARG 16 N 0.17 0.01 0.00 1.61 5.12 -1.26 -4.71 116.66 117.59 3df3 n ARG 16 Ca 0.11 0.40 0.00 0.00 -1.93 0.00 0.00 57.85 56.43 3df3 n ARG 16 Cb 0.44 -1.50 0.00 0.00 -1.16 0.00 0.00 32.46 30.24 3df3 n ARG 16 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 3df3 n ASP 17 N -1.42 0.00 -3.69 0.55 5.68 -1.26 -5.15 116.55 111.26 3df3 n ASP 17 Ca 0.01 0.00 -0.11 0.00 -0.50 0.00 0.00 54.79 54.19 3df3 n ASP 17 Cb 0.02 0.00 -0.10 0.00 -1.14 0.00 0.00 41.12 39.90 3df3 n ASP 17 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3df3 s ALA 18 N -1.00 -1.25 -0.90 2.12 0.00 -1.26 -4.87 121.76 114.60 3df3 s ALA 18 Ca 0.00 1.63 -0.05 0.00 0.00 0.00 0.00 51.96 53.54 3df3 s ALA 18 Cb 0.00 -0.97 0.01 0.00 0.00 0.00 0.00 23.12 22.16 3df3 s ALA 18 CO 0.00 -0.27 0.78 -1.71 0.00 0.00 0.00 175.76 174.56 3df3 n ASN 19 N 3.76 -4.29 -3.08 0.00 5.15 -1.26 -4.97 115.26 110.58 3df3 n ASN 19 Ca -0.19 -0.38 -0.23 0.00 -0.60 0.00 0.00 54.58 53.18 3df3 n ASN 19 Cb 0.56 -3.62 -0.04 0.00 -0.53 0.00 0.00 39.78 36.16 3df3 n ASN 19 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 3df3 n ASP 20 N -1.80 2.64 -0.27 1.20 5.75 -1.26 -4.94 116.55 117.88 3df3 n ASP 20 Ca -0.04 -3.34 0.03 0.00 -0.01 0.00 0.00 54.79 51.43 3df3 n ASP 20 Cb 0.56 -0.59 0.17 0.00 -1.03 0.00 0.00 41.12 40.22 3df3 n ASP 20 CO 0.00 0.00 0.00 0.71 -0.11 0.00 0.00 177.20 177.80 3df3 h THR 21 N 2.03 0.82 -0.01 2.12 1.35 -1.95 -1.05 112.91 116.22 3df3 h THR 21 Ca 0.12 -0.22 0.00 0.00 -0.55 0.00 0.00 66.41 65.76 3df3 h THR 21 Cb 0.74 0.13 -0.00 0.00 -1.73 0.00 0.00 68.15 67.28 3df3 h THR 21 CO 0.66 0.12 0.35 1.23 -0.25 0.00 0.00 175.52 177.63 3df3 h GLY 22 N 0.64 0.00 -4.72 5.82 0.00 -2.00 -3.38 103.07 99.43 3df3 h GLY 22 Ca 0.39 0.00 -0.64 0.00 0.00 0.00 0.00 47.33 47.08 3df3 h GLY 22 CO -0.30 0.00 -0.28 -1.26 0.00 0.00 0.00 176.54 174.70 3df3 n SER 23 N -2.91 -0.30 0.00 0.19 2.88 -0.40 -4.78 113.62 108.30 3df3 n SER 23 Ca -0.02 1.13 0.00 0.00 -1.33 0.00 0.00 58.87 58.65 3df3 n SER 23 Cb 0.40 -1.09 0.00 0.00 -0.75 0.00 0.00 64.21 62.77 3df3 n SER 23 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 3df3 n THR 24 N 0.00 0.00 -0.34 2.46 -2.24 -1.26 -1.90 114.28 111.00 3df3 n THR 24 Ca 0.14 1.39 0.09 0.00 -2.27 0.00 0.00 64.05 63.40 3df3 n THR 24 Cb 0.29 -2.28 0.19 0.00 -2.10 0.00 0.00 70.33 66.43 3df3 n THR 24 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3df3 h GLU 25 N 0.00 0.01 -0.36 -0.78 3.07 -1.91 0.18 114.58 114.79 3df3 h GLU 25 Ca 0.00 -0.00 0.08 0.00 -0.50 0.00 0.00 59.36 58.93 3df3 h GLU 25 Cb 0.00 -0.00 -0.09 0.00 -0.84 0.00 0.00 28.75 27.82 3df3 h GLU 25 CO 0.00 0.00 -0.32 0.28 -1.40 0.00 0.00 179.01 177.57 3df3 h VAL 26 N 0.01 0.24 -0.55 3.13 2.07 -1.77 -2.21 116.25 117.16 3df3 h VAL 26 Ca 0.52 0.00 0.11 0.00 0.82 0.00 0.00 66.70 68.14 3df3 h VAL 26 Cb 0.91 0.24 -0.11 0.00 -1.52 0.00 0.00 31.29 30.82 3df3 h VAL 26 CO -0.96 0.00 -0.24 1.56 0.02 0.00 0.00 177.57 177.94 3df3 h GLN 27 N -0.27 -0.11 0.00 1.57 4.20 0.09 -0.30 115.11 120.30 3df3 h GLN 27 Ca 0.16 0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.88 3df3 h GLN 27 Cb 0.53 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.34 3df3 h GLN 27 CO -0.51 -0.07 0.00 0.28 -0.67 0.00 0.00 178.83 177.86 3df3 n VAL 28 N -5.43 0.00 -0.20 -0.54 0.31 -0.85 -0.19 118.33 111.43 3df3 n VAL 28 Ca 0.05 1.46 -0.12 0.00 -0.01 0.00 0.00 64.34 65.72 3df3 n VAL 28 Cb 0.33 -2.19 -0.09 0.00 -0.91 0.00 0.00 33.84 30.98 3df3 n VAL 28 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3df3 h ALA 29 N -1.50 -0.67 -1.04 3.52 0.00 -1.32 0.75 119.26 119.00 3df3 h ALA 29 Ca 0.00 0.03 0.28 0.00 0.00 0.00 0.00 54.91 55.22 3df3 h ALA 29 Cb 0.00 1.17 -0.12 0.00 0.00 0.00 0.00 17.79 18.84 3df3 h ALA 29 CO 0.00 -0.96 0.63 1.25 0.00 0.00 0.00 179.25 180.17 3df3 h LEU 30 N -0.26 0.55 -0.02 0.00 6.46 -0.91 0.20 115.31 121.33 3df3 h LEU 30 Ca 0.09 0.13 -0.07 0.00 -0.12 0.00 0.00 57.88 57.91 3df3 h LEU 30 Cb 0.49 0.05 0.00 0.00 -0.73 0.00 0.00 40.66 40.48 3df3 h LEU 30 CO -0.64 0.04 -0.26 -0.07 -0.62 0.00 0.00 178.44 176.90 3df3 h LEU 31 N 0.45 0.26 -2.00 2.25 -0.00 0.28 -3.21 115.31 113.35 3df3 h LEU 31 Ca 0.65 -0.72 0.25 0.00 -0.00 0.00 0.00 57.88 58.06 3df3 h LEU 31 Cb 1.48 -0.08 -0.03 0.00 -0.00 0.00 0.00 40.66 42.03 3df3 h LEU 31 CO -0.43 0.95 0.62 0.74 -0.00 0.00 0.00 178.44 180.32 3df3 h THR 32 N -0.39 0.57 0.00 0.22 2.02 0.23 -2.41 112.91 113.14 3df3 h THR 32 Ca -0.03 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.15 3df3 h THR 32 Cb 0.97 0.57 0.00 0.00 -1.74 0.00 0.00 68.15 67.95 3df3 h THR 32 CO 0.05 0.00 0.00 0.00 0.37 0.00 0.00 175.52 175.94 3df3 n ALA 33 N -2.70 -0.09 0.01 6.16 0.00 -0.53 0.58 120.51 123.95 3df3 n ALA 33 Ca 0.18 0.00 0.23 0.00 0.00 0.00 0.00 53.44 53.84 3df3 n ALA 33 Cb 0.93 0.08 0.68 0.00 0.00 0.00 0.00 19.45 21.14 3df3 n ALA 33 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 3df3 h GLN 34 N 0.00 0.00 0.43 0.00 7.50 -1.67 0.89 115.11 122.27 3df3 h GLN 34 Ca 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 58.65 59.13 3df3 h GLN 34 Cb 0.00 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.53 3df3 h GLN 34 CO 0.00 0.00 -0.21 0.82 -1.50 0.00 0.00 178.83 177.94 3df3 h ILE 35 N 0.00 0.33 0.00 2.54 1.08 -0.97 0.43 117.51 120.92 3df3 h ILE 35 Ca 0.27 -0.58 0.00 0.00 -0.39 0.00 0.00 64.86 64.16 3df3 h ILE 35 Cb 1.52 0.51 0.00 0.00 -3.07 0.00 0.00 36.82 35.77 3df3 h ILE 35 CO -0.00 0.07 0.00 0.78 -0.69 0.00 0.00 178.15 178.30 3df3 h ASN 36 N -1.02 0.00 0.05 1.72 -0.26 0.20 -3.17 115.58 113.11 3df3 h ASN 36 Ca -0.06 0.00 -0.25 0.00 -0.56 0.00 0.00 56.30 55.43 3df3 h ASN 36 Cb 0.55 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.79 3df3 h ASN 36 CO 0.10 0.00 -1.33 -0.74 -1.06 0.00 0.00 177.43 174.40 3df3 h HIS 37 N 0.00 0.20 -0.97 1.19 2.76 -0.91 -3.35 115.15 114.08 3df3 h HIS 37 Ca 0.00 -0.15 0.28 0.00 -2.20 0.00 0.00 60.37 58.30 3df3 h HIS 37 Cb 0.39 -0.01 -0.04 0.00 1.55 0.00 0.00 27.41 29.29 3df3 h HIS 37 CO 0.00 1.52 0.69 -0.07 -1.30 0.00 0.00 177.93 178.77 3df3 h LEU 38 N -0.63 0.05 -0.97 0.26 4.07 -0.88 -0.26 115.31 116.96 3df3 h LEU 38 Ca -0.32 0.01 0.27 0.00 0.08 0.00 0.00 57.88 57.92 3df3 h LEU 38 Cb 1.53 -0.00 -0.18 0.00 1.08 0.00 0.00 40.66 43.09 3df3 h LEU 38 CO -0.07 0.02 0.08 1.56 -1.08 0.00 0.00 178.44 178.95 3df3 h GLN 39 N 0.05 0.03 0.53 1.13 1.08 -1.68 0.48 115.11 116.73 3df3 h GLN 39 Ca 0.47 -0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.64 3df3 h GLN 39 Cb 1.79 -0.01 0.01 0.00 -0.05 0.00 0.00 27.48 29.22 3df3 h GLN 39 CO -0.03 0.02 -0.26 0.78 -0.95 0.00 0.00 178.83 178.39 3df3 h GLY 40 N 0.03 -0.75 0.15 3.46 0.00 -1.28 0.79 103.07 105.47 3df3 h GLY 40 Ca 0.60 0.28 0.17 0.00 0.00 0.00 0.00 47.33 48.38 3df3 h GLY 40 CO -0.88 -0.27 0.49 0.84 0.00 0.00 0.00 176.54 176.73 3df3 h HIS 41 N -0.90 0.86 0.02 5.60 -0.00 -0.87 -0.84 115.15 119.03 3df3 h HIS 41 Ca -0.07 0.04 -0.23 0.00 -0.00 0.00 0.00 60.37 60.10 3df3 h HIS 41 Cb 0.62 -0.24 0.00 0.00 -0.00 0.00 0.00 27.41 27.78 3df3 h HIS 41 CO -0.00 0.18 -0.99 0.74 -0.00 0.00 0.00 177.93 177.86 3df3 h PHE 42 N 0.65 0.59 -0.77 5.26 0.05 -0.06 -3.02 116.94 119.64 3df3 h PHE 42 Ca 0.51 -0.34 0.14 0.00 3.82 0.00 0.00 57.97 62.11 3df3 h PHE 42 Cb 0.78 -0.06 -0.05 0.00 2.00 0.00 0.00 35.95 38.62 3df3 h PHE 42 CO -0.07 1.17 0.51 0.00 -0.18 0.00 0.00 178.31 179.74 3df3 h ALA 43 N 0.72 2.03 -2.17 2.45 0.00 0.20 -2.83 119.26 119.66 3df3 h ALA 43 Ca -0.09 0.00 -0.46 0.00 0.00 0.00 0.00 54.91 54.36 3df3 h ALA 43 Cb 1.63 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.35 3df3 h ALA 43 CO 0.17 -0.23 -0.29 -2.00 0.00 0.00 0.00 179.25 176.90 3df3 s GLU 44 N -5.47 3.40 0.00 0.00 2.12 -0.66 -4.51 118.70 113.58 3df3 s GLU 44 Ca -0.08 -0.57 0.00 0.00 0.36 0.00 0.00 54.97 54.68 3df3 s GLU 44 Cb 0.21 -2.75 0.00 0.00 0.26 0.00 0.00 34.13 31.85 3df3 s GLU 44 CO 0.77 0.21 0.00 0.72 -0.54 0.00 0.00 175.26 176.42 3df3 n HIS 45 N -1.66 0.00 0.00 5.30 8.25 -1.26 -4.75 115.22 121.10 3df3 n HIS 45 Ca -0.05 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.41 3df3 n HIS 45 Cb 0.57 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.68 3df3 n HIS 45 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3df3 n LYS 46 N 0.00 0.00 0.00 -0.41 5.02 -1.07 -4.46 118.16 117.25 3df3 n LYS 46 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3df3 n LYS 46 Cb 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 35.03 34.95 3df3 n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3df3 n LYS 47 N 0.00 0.84 -1.38 1.97 5.02 -1.26 -4.29 118.16 119.06 3df3 n LYS 47 Ca 0.00 0.00 -0.32 0.00 -2.02 0.00 0.00 58.31 55.97 3df3 n LYS 47 Cb 0.00 -1.29 -0.06 0.00 -0.02 0.00 0.00 35.03 33.66 3df3 n LYS 47 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 3df3 n ASP 48 N -0.10 7.62 -0.08 4.39 -0.08 -1.26 -4.71 116.55 122.34 3df3 n ASP 48 Ca 0.00 -2.71 -0.09 0.00 -1.51 0.00 0.00 54.79 50.48 3df3 n ASP 48 Cb 0.15 -1.46 -0.03 0.00 2.34 0.00 0.00 41.12 42.12 3df3 n ASP 48 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 3df3 h HIS 49 N 4.28 -0.91 -1.01 -0.67 3.86 -1.99 -1.78 115.15 116.94 3df3 h HIS 49 Ca 0.64 0.05 0.24 0.00 -1.16 0.00 0.00 60.37 60.14 3df3 h HIS 49 Cb 0.61 0.44 -0.11 0.00 1.06 0.00 0.00 27.41 29.41 3df3 h HIS 49 CO 1.78 -0.39 0.61 0.45 0.86 0.00 0.00 177.93 181.24 3df3 h HIS 50 N -0.31 0.96 0.00 2.45 3.86 -1.98 0.61 115.15 120.75 3df3 h HIS 50 Ca 0.14 0.03 -0.11 0.00 -1.16 0.00 0.00 60.37 59.28 3df3 h HIS 50 Cb 0.54 -0.28 -0.02 0.00 1.06 0.00 0.00 27.41 28.72 3df3 h HIS 50 CO -0.49 0.10 -0.51 0.77 0.86 0.00 0.00 177.93 178.66 3df3 h SER 51 N 0.59 0.00 -0.68 2.45 0.02 -1.74 -2.98 113.55 111.21 3df3 h SER 51 Ca 0.62 0.00 0.05 0.00 -0.84 0.00 0.00 61.79 61.62 3df3 h SER 51 Cb 1.20 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.69 3df3 h SER 51 CO -0.42 0.51 0.40 -0.09 -1.14 0.00 0.00 176.83 176.08 3df3 h ARG 52 N 0.00 0.73 -0.72 3.45 9.65 0.89 -2.37 114.38 126.00 3df3 h ARG 52 Ca -0.01 -0.04 0.11 0.00 -1.10 0.00 0.00 59.98 58.94 3df3 h ARG 52 Cb 1.03 -0.16 -0.13 0.00 -1.39 0.00 0.00 29.97 29.33 3df3 h ARG 52 CO 0.07 0.48 -0.39 0.00 2.80 0.00 0.00 179.97 182.93 3df3 h ARG 53 N 0.75 -0.12 -0.68 0.20 2.47 -1.30 0.44 114.38 116.13 3df3 h ARG 53 Ca 0.29 0.01 0.09 0.00 -1.26 0.00 0.00 59.98 59.11 3df3 h ARG 53 Cb 0.13 0.03 -0.07 0.00 -1.65 0.00 0.00 29.97 28.41 3df3 h ARG 53 CO -0.16 -0.08 0.34 0.78 0.56 0.00 0.00 179.97 181.41 3df3 h GLY 54 N -0.13 1.01 0.74 0.04 0.00 -1.56 0.17 103.07 103.35 3df3 h GLY 54 Ca 0.25 -0.21 -0.04 0.00 0.00 0.00 0.00 47.33 47.33 3df3 h GLY 54 CO -0.78 0.06 -0.36 -2.00 0.00 0.00 0.00 176.54 173.47 3df3 h LEU 55 N 0.58 -0.85 -1.01 3.11 5.85 -0.23 -0.90 115.31 121.87 3df3 h LEU 55 Ca 0.33 0.03 0.21 0.00 0.84 0.00 0.00 57.88 59.29 3df3 h LEU 55 Cb 0.34 0.22 -0.11 0.00 0.37 0.00 0.00 40.66 41.47 3df3 h LEU 55 CO -0.26 -0.60 0.61 -0.07 -0.34 0.00 0.00 178.44 177.78 3df3 h LEU 56 N -1.02 0.76 0.83 2.25 4.07 -0.10 0.55 115.31 122.65 3df3 h LEU 56 Ca -0.10 0.11 -0.04 0.00 0.08 0.00 0.00 57.88 57.93 3df3 h LEU 56 Cb 0.77 -0.02 0.01 0.00 1.08 0.00 0.00 40.66 42.49 3df3 h LEU 56 CO 0.17 0.23 -0.40 -0.09 -1.08 0.00 0.00 178.44 177.27 3df3 h ARG 57 N 0.72 -1.07 -0.07 1.13 1.12 -0.51 -0.86 114.38 114.83 3df3 h ARG 57 Ca 0.60 0.07 -0.01 0.00 -1.11 0.00 0.00 59.98 59.53 3df3 h ARG 57 Cb 0.99 0.24 -0.01 0.00 -0.01 0.00 0.00 29.97 31.19 3df3 h ARG 57 CO -0.41 -0.71 -0.01 0.00 -3.11 0.00 0.00 179.97 175.73 3df3 h MET 58 N -1.24 0.10 0.42 0.20 -0.00 -0.55 -1.47 114.93 112.39 3df3 h MET 58 Ca -0.11 -0.01 -0.02 0.00 -0.00 0.00 0.00 59.70 59.56 3df3 h MET 58 Cb 0.86 -0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.45 3df3 h MET 58 CO 0.19 0.12 -0.20 0.28 -0.00 0.00 0.00 176.91 177.30 3df3 h VAL 59 N 0.10 0.58 -0.77 -0.10 2.07 0.29 -2.15 116.25 116.27 3df3 h VAL 59 Ca 0.03 -0.19 0.03 0.00 0.82 0.00 0.00 66.70 67.38 3df3 h VAL 59 Cb 0.09 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.50 3df3 h VAL 59 CO 0.00 0.04 0.51 0.77 0.02 0.00 0.00 177.57 178.91 3df3 h SER 60 N -0.68 0.83 -0.79 0.57 4.64 -0.77 -1.72 113.55 115.64 3df3 h SER 60 Ca -0.06 -0.01 0.02 0.00 -0.47 0.00 0.00 61.79 61.27 3df3 h SER 60 Cb 0.49 -0.20 -0.04 0.00 -0.31 0.00 0.00 62.40 62.34 3df3 h SER 60 CO 0.09 0.58 0.52 -0.61 -0.87 0.00 0.00 176.83 176.55 3df3 h GLN 61 N 0.97 0.98 -0.19 4.77 4.15 -1.02 -1.71 115.11 123.05 3df3 h GLN 61 Ca 0.30 -0.06 0.03 0.00 0.77 0.00 0.00 58.65 59.69 3df3 h GLN 61 Cb 0.00 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 27.44 3df3 h GLN 61 CO -0.08 0.65 -0.01 -0.09 -1.93 0.00 0.00 178.83 177.37 3df3 h ARG 62 N 1.01 0.05 0.26 1.69 2.43 -0.65 0.81 114.38 119.98 3df3 h ARG 62 Ca 0.31 -0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.47 3df3 h ARG 62 Cb -0.02 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.50 3df3 h ARG 62 CO -0.08 0.03 -0.33 -0.09 -1.51 0.00 0.00 179.97 177.99 3df3 h ARG 63 N 0.05 -0.58 0.00 0.20 9.65 -1.32 0.50 114.38 122.88 3df3 h ARG 63 Ca 0.09 0.04 0.00 0.00 -1.10 0.00 0.00 59.98 59.01 3df3 h ARG 63 Cb 0.12 0.13 0.00 0.00 -1.39 0.00 0.00 29.97 28.83 3df3 h ARG 63 CO -0.16 -0.39 0.42 0.87 2.80 0.00 0.00 179.97 183.51 3df3 h LYS 64 N -0.60 0.00 0.04 0.20 1.57 -1.12 0.23 116.57 116.89 3df3 h LYS 64 Ca -0.03 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.50 3df3 h LYS 64 Cb 0.54 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.83 3df3 h LYS 64 CO -0.08 0.00 -1.35 -0.07 -0.57 0.00 0.00 179.45 177.38 3df3 h LEU 65 N 0.00 0.14 -0.45 2.94 -0.00 0.98 -3.31 115.31 115.61 3df3 h LEU 65 Ca 0.00 -0.68 -0.05 0.00 -0.00 0.00 0.00 57.88 57.15 3df3 h LEU 65 Cb 0.84 -0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 41.43 3df3 h LEU 65 CO 0.00 1.55 0.08 -0.07 -0.00 0.00 0.00 178.44 180.01 3df3 h LEU 66 N -0.68 0.71 -0.81 1.67 3.38 0.24 -2.70 115.31 117.12 3df3 h LEU 66 Ca -0.33 -0.25 0.13 0.00 0.09 0.00 0.00 57.88 57.52 3df3 h LEU 66 Cb 1.50 -0.19 -0.09 0.00 0.09 0.00 0.00 40.66 41.98 3df3 h LEU 66 CO -0.10 0.78 0.41 0.44 0.09 0.00 0.00 178.44 180.06 3df3 h ASP 67 N 0.61 0.49 0.40 -0.43 3.32 -0.86 -0.59 116.42 119.36 3df3 h ASP 67 Ca 0.14 0.09 -0.01 0.00 0.02 0.00 0.00 57.03 57.26 3df3 h ASP 67 Cb 0.37 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.91 3df3 h ASP 67 CO 0.01 0.23 -0.28 0.22 -1.72 0.00 0.00 179.24 177.69 3df3 h TYR 68 N 0.61 -0.74 -0.60 4.55 3.20 -1.58 -1.25 116.97 121.15 3df3 h TYR 68 Ca 0.43 -0.00 0.12 0.00 3.14 0.00 0.00 58.73 62.42 3df3 h TYR 68 Cb 0.58 0.27 -0.10 0.00 1.54 0.00 0.00 36.73 39.02 3df3 h TYR 68 CO -0.10 -0.42 0.01 1.25 -1.64 0.00 0.00 178.16 177.26 3df3 h LEU 69 N -0.67 -0.24 -2.33 2.82 7.12 -1.01 0.57 115.31 121.57 3df3 h LEU 69 Ca -0.04 0.15 -0.00 0.00 0.13 0.00 0.00 57.88 58.12 3df3 h LEU 69 Cb 0.57 0.25 -0.00 0.00 -0.53 0.00 0.00 40.66 40.95 3df3 h LEU 69 CO 0.02 -0.10 -0.01 0.50 -0.13 0.00 0.00 178.44 178.72 3df3 h LYS 70 N 0.13 0.00 0.05 1.25 3.64 -0.82 -0.08 116.57 120.74 3df3 h LYS 70 Ca 0.32 0.00 -0.32 0.00 -1.27 0.00 0.00 60.65 59.37 3df3 h LYS 70 Cb 0.51 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.29 3df3 h LYS 70 CO -0.51 0.01 -1.83 0.54 -2.27 0.00 0.00 179.45 175.39 3df3 n ARG 71 N -3.13 0.69 -0.40 1.90 1.74 0.17 -4.03 116.66 113.60 3df3 n ARG 71 Ca -0.02 0.28 0.08 0.00 -0.77 0.00 0.00 57.85 57.42 3df3 n ARG 71 Cb 0.17 -1.76 0.24 0.00 -1.02 0.00 0.00 32.46 30.10 3df3 n ARG 71 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3df3 n LYS 72 N -3.23 3.05 0.00 5.56 4.76 0.21 -4.84 118.16 123.67 3df3 n LYS 72 Ca -0.23 -2.62 0.00 0.00 -2.87 0.00 0.00 58.31 52.58 3df3 n LYS 72 Cb 1.05 -1.70 0.00 0.00 -1.84 0.00 0.00 35.03 32.55 3df3 n LYS 72 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 3df3 n ASP 73 N -0.05 0.00 0.27 4.39 -0.08 -0.06 -5.02 116.55 116.00 3df3 n ASP 73 Ca 0.19 0.00 0.18 0.00 -1.51 0.00 0.00 54.79 53.65 3df3 n ASP 73 Cb 0.77 0.00 0.94 0.00 2.34 0.00 0.00 41.12 45.16 3df3 n ASP 73 CO 0.00 0.00 0.00 0.58 0.12 0.00 0.00 177.20 177.90 3df3 h VAL 74 N 0.00 0.29 0.00 5.18 2.07 -1.70 -3.10 116.25 118.99 3df3 h VAL 74 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 3df3 h VAL 74 Cb 0.00 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 3df3 h VAL 74 CO 0.00 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.59 3df3 n ALA 75 N -2.20 -0.09 -0.31 1.67 0.00 -1.26 -2.31 120.51 116.00 3df3 n ALA 75 Ca -0.01 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.60 3df3 n ALA 75 Cb 0.24 0.00 0.34 0.00 0.00 0.00 0.00 19.45 20.03 3df3 n ALA 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df3 h ARG 76 N 0.00 0.15 0.04 0.00 3.08 -1.91 -2.03 114.38 113.71 3df3 h ARG 76 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3df3 h ARG 76 Cb 0.00 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.00 3df3 h ARG 76 CO 0.00 0.10 -0.19 -0.92 -1.07 0.00 0.00 179.97 177.89 3df3 h TYR 77 N 0.15 -0.54 -0.44 3.04 3.20 -1.60 0.05 116.97 120.84 3df3 h TYR 77 Ca 0.61 0.01 0.13 0.00 3.14 0.00 0.00 58.73 62.62 3df3 h TYR 77 Cb 1.31 0.23 -0.02 0.00 1.54 0.00 0.00 36.73 39.79 3df3 h TYR 77 CO -0.26 -0.21 0.55 1.79 -1.64 0.00 0.00 178.16 178.39 3df3 h THR 78 N -0.26 0.27 0.03 1.81 1.35 -0.96 -2.78 112.91 112.36 3df3 h THR 78 Ca -0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.86 3df3 h THR 78 Cb 0.27 0.55 0.00 0.00 -1.73 0.00 0.00 68.15 67.23 3df3 h THR 78 CO -0.10 0.00 -0.01 0.03 -0.25 0.00 0.00 175.52 175.18 3df3 h ARG 79 N 0.00 -0.04 -0.90 4.72 3.08 -0.80 -3.34 114.38 117.10 3df3 h ARG 79 Ca 0.21 0.00 0.19 0.00 0.07 0.00 0.00 59.98 60.45 3df3 h ARG 79 Cb 1.30 0.01 -0.17 0.00 0.08 0.00 0.00 29.97 31.19 3df3 h ARG 79 CO -0.00 -0.02 -0.18 -0.11 -1.07 0.00 0.00 179.97 178.58 3df3 n LEU 80 N -2.77 -0.28 -0.24 3.04 0.00 -0.11 0.19 117.00 116.82 3df3 n LEU 80 Ca -0.00 1.54 -0.00 0.00 0.00 0.00 0.00 56.01 57.54 3df3 n LEU 80 Cb 0.02 -0.48 0.07 0.00 0.00 0.00 0.00 43.42 43.02 3df3 n LEU 80 CO 0.01 -1.49 0.70 0.40 0.00 0.00 0.00 177.39 177.01 3df3 h ILE 81 N 0.00 0.24 0.26 1.96 2.04 -1.68 -1.60 117.51 118.74 3df3 h ILE 81 Ca 0.45 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.31 3df3 h ILE 81 Cb 0.74 0.24 -0.02 0.00 -0.74 0.00 0.00 36.82 37.04 3df3 h ILE 81 CO -0.91 0.00 -0.39 -0.08 0.00 0.00 0.00 178.15 176.77 3df3 h GLU 82 N -0.04 -0.65 -0.00 2.37 4.57 -0.38 0.31 114.58 120.75 3df3 h GLU 82 Ca 0.32 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.55 3df3 h GLU 82 Cb 0.54 0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 29.28 3df3 h GLU 82 CO -0.74 -0.44 0.14 0.00 -1.18 0.00 0.00 179.01 176.80 3df3 h ARG 83 N -0.68 0.00 -0.04 1.92 3.08 -1.37 -0.00 114.38 117.29 3df3 h ARG 83 Ca -0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.02 3df3 h ARG 83 Cb 0.62 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.67 3df3 h ARG 83 CO -0.12 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.06 3df3 n LEU 84 N -3.01 2.34 -3.87 3.04 4.32 -0.64 -5.00 117.00 114.18 3df3 n LEU 84 Ca -0.03 -1.04 -0.25 0.00 -0.02 0.00 0.00 56.01 54.67 3df3 n LEU 84 Cb 0.20 -0.01 0.00 0.00 -1.62 0.00 0.00 43.42 41.99 3df3 n LEU 84 CO 0.17 0.43 -0.11 0.61 -1.22 0.00 0.00 177.39 177.27 3df3 n GLY 85 N 0.88 -0.30 1.36 -0.72 0.00 0.98 -4.98 105.19 102.41 3df3 n GLY 85 Ca 0.09 0.14 -0.07 0.00 0.00 0.00 0.00 46.02 46.19 3df3 n GLY 85 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3df3 n LEU 86 N -4.39 0.00 -2.81 0.99 4.77 -0.58 -4.83 117.00 110.14 3df3 n LEU 86 Ca -0.24 -0.83 -0.05 0.00 -0.03 0.00 0.00 56.01 54.86 3df3 n LEU 86 Cb 0.65 -0.17 0.02 0.00 -2.33 0.00 0.00 43.42 41.59 3df3 n LEU 86 CO 0.73 -0.61 0.17 -1.14 -1.33 0.00 0.00 177.39 175.21 3df3 n ARG 87 N -1.51 -1.38 -0.52 3.23 3.00 -1.26 -4.88 116.66 113.34 3df3 n ARG 87 Ca 0.06 1.03 0.00 0.00 -0.00 0.00 0.00 57.85 58.94 3df3 n ARG 87 Cb 0.21 -4.93 0.00 0.00 0.00 0.00 0.00 32.46 27.73 3df3 n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17