#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy h ASN 2 N 0.00 0.10 -0.24 6.12 2.35 -1.99 -1.37 115.58 120.55 1soy h ASN 2 Ca 0.00 -0.41 0.03 0.00 -0.55 0.00 0.00 56.30 55.38 1soy h ASN 2 Cb 0.00 -0.03 -0.03 0.00 0.05 0.00 0.00 38.32 38.31 1soy h ASN 2 CO 0.00 0.48 0.03 -2.24 -1.65 0.00 0.00 177.43 174.06 1soy h ASP 3 N -0.29 -0.02 -0.30 5.81 2.03 -1.93 -1.78 116.42 119.96 1soy h ASP 3 Ca 0.01 0.04 0.07 0.00 -0.73 0.00 0.00 57.03 56.42 1soy h ASP 3 Cb 0.45 0.06 -0.08 0.00 -0.83 0.00 0.00 39.33 38.93 1soy h ASP 3 CO 0.01 0.02 -0.24 -1.28 -1.03 0.00 0.00 179.24 176.72 1soy h SER 4 N 0.12 -0.77 0.21 4.15 0.87 -1.85 -1.37 113.55 114.92 1soy h SER 4 Ca 0.11 0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 60.81 1soy h SER 4 Cb 0.12 0.38 0.00 0.00 -0.44 0.00 0.00 62.40 62.45 1soy h SER 4 CO -0.16 -0.27 -0.10 -0.08 -0.53 0.00 0.00 176.83 175.69 1soy h GLU 5 N -0.22 -0.27 -0.42 2.24 4.81 -1.09 -1.60 114.58 118.03 1soy h GLU 5 Ca 0.15 0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.36 1soy h GLU 5 Cb 0.46 0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.88 1soy h GLU 5 CO -0.42 -0.07 0.08 0.74 -0.73 0.00 0.00 179.01 178.60 1soy h PHE 6 N -0.43 0.65 -0.47 0.92 -1.00 -1.30 -1.52 116.94 113.80 1soy h PHE 6 Ca -0.03 -0.05 -0.10 0.00 2.81 0.00 0.00 57.97 60.60 1soy h PHE 6 Cb 0.33 -0.19 -0.02 0.00 3.61 0.00 0.00 35.95 39.68 1soy h PHE 6 CO -0.02 0.58 -0.10 1.25 -1.61 0.00 0.00 178.31 178.41 1soy h HIS 7 N 0.62 0.92 -0.28 -0.55 2.76 -1.19 -1.17 115.15 116.26 1soy h HIS 7 Ca 0.14 -0.17 -0.08 0.00 -2.20 0.00 0.00 60.37 58.05 1soy h HIS 7 Cb 0.27 -0.24 -0.01 0.00 1.55 0.00 0.00 27.41 28.99 1soy h HIS 7 CO 0.01 0.89 -0.15 0.00 -1.30 0.00 0.00 177.93 177.38 1soy h ARG 8 N 0.76 0.60 -0.49 5.26 2.47 -0.82 -0.19 114.38 121.98 1soy h ARG 8 Ca 0.13 -0.27 0.05 0.00 -1.26 0.00 0.00 59.98 58.63 1soy h ARG 8 Cb 0.59 -0.01 -0.05 0.00 -1.65 0.00 0.00 29.97 28.85 1soy h ARG 8 CO 0.04 0.85 0.21 -0.07 0.56 0.00 0.00 179.97 181.56 1soy h LEU 9 N 0.35 0.28 0.15 3.04 3.38 -1.29 -2.22 115.31 118.98 1soy h LEU 9 Ca 0.06 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.09 1soy h LEU 9 Cb 0.68 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.39 1soy h LEU 9 CO 0.04 0.19 -0.32 0.00 0.09 0.00 0.00 178.44 178.45 1soy h ALA 10 N 1.29 -0.57 -0.75 1.53 0.00 -1.14 -2.47 119.26 117.15 1soy h ALA 10 Ca 0.22 -0.06 0.17 0.00 0.00 0.00 0.00 54.91 55.24 1soy h ALA 10 Cb 0.18 0.52 -0.13 0.00 0.00 0.00 0.00 17.79 18.36 1soy h ALA 10 CO -0.19 -0.88 -0.03 0.22 0.00 0.00 0.00 179.25 178.37 1soy h ASP 11 N -0.57 -0.42 0.55 0.00 3.58 -0.70 0.38 116.42 119.25 1soy h ASP 11 Ca 0.02 0.20 -0.02 0.00 0.42 0.00 0.00 57.03 57.66 1soy h ASP 11 Cb 0.58 0.37 -0.02 0.00 1.72 0.00 0.00 39.33 41.99 1soy h ASP 11 CO -0.17 -0.19 -0.48 1.56 -2.88 0.00 0.00 179.24 177.07 1soy h GLN 12 N 0.08 -0.97 -0.07 0.28 1.08 -1.31 -2.31 115.11 111.89 1soy h GLN 12 Ca 0.40 0.07 -0.22 0.00 -1.45 0.00 0.00 58.65 57.44 1soy h GLN 12 Cb 0.69 0.22 0.01 0.00 -0.05 0.00 0.00 27.48 28.35 1soy h GLN 12 CO -0.68 -0.65 -0.86 1.37 -0.95 0.00 0.00 178.83 177.06 1soy h LEU 13 N -1.01 0.72 -0.45 1.46 8.10 -0.87 -2.38 115.31 120.87 1soy h LEU 13 Ca -0.07 -0.52 0.06 0.00 0.11 0.00 0.00 57.88 57.46 1soy h LEU 13 Cb 0.86 -0.22 -0.05 0.00 -0.44 0.00 0.00 40.66 40.81 1soy h LEU 13 CO -0.02 1.30 0.15 -0.50 -4.11 0.00 0.00 178.44 175.26 1soy h TRP 14 N 0.37 0.26 -0.49 0.17 4.06 -0.39 0.38 115.95 120.32 1soy h TRP 14 Ca -0.07 0.02 0.01 0.00 2.06 0.00 0.00 58.89 60.91 1soy h TRP 14 Cb 1.48 -0.05 -0.03 0.00 -1.00 0.00 0.00 29.16 29.56 1soy h TRP 14 CO 0.07 0.09 0.32 1.25 -3.56 0.00 0.00 178.44 176.60 1soy h LEU 15 N 0.31 0.54 -0.49 -4.49 5.85 -1.42 -1.84 115.31 113.78 1soy h LEU 15 Ca 0.21 -0.01 0.06 0.00 0.84 0.00 0.00 57.88 58.98 1soy h LEU 15 Cb 0.22 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.07 1soy h LEU 15 CO -0.23 0.39 0.21 0.74 -0.34 0.00 0.00 178.44 179.21 1soy h THR 16 N 0.64 0.89 -0.27 1.05 2.02 -0.85 -0.67 112.91 115.73 1soy h THR 16 Ca 0.18 -0.14 -0.03 0.00 0.77 0.00 0.00 66.41 67.19 1soy h THR 16 Cb -0.06 0.45 -0.01 0.00 -1.74 0.00 0.00 68.15 66.79 1soy h THR 16 CO -0.05 0.07 0.06 0.40 0.37 0.00 0.00 175.52 176.37 1soy h ILE 17 N 0.41 1.22 0.25 3.11 2.04 -0.82 -0.31 117.51 123.40 1soy h ILE 17 Ca 0.22 -0.73 0.01 0.00 1.00 0.00 0.00 64.86 65.37 1soy h ILE 17 Cb 0.19 1.18 -0.04 0.00 -0.74 0.00 0.00 36.82 37.42 1soy h ILE 17 CO -0.20 0.24 -0.45 -0.08 0.00 0.00 0.00 178.15 177.65 1soy h GLU 18 N 0.26 -0.74 0.22 2.37 4.81 -1.16 -2.49 114.58 117.84 1soy h GLU 18 Ca 0.08 0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.37 1soy h GLU 18 Cb 0.30 0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.82 1soy h GLU 18 CO 0.00 -0.50 -0.30 0.93 -0.73 0.00 0.00 179.01 178.41 1soy h GLU 19 N -0.77 -0.56 -0.44 1.92 5.08 -1.10 -0.89 114.58 117.82 1soy h GLU 19 Ca -0.01 0.04 0.08 0.00 -1.00 0.00 0.00 59.36 58.47 1soy h GLU 19 Cb 0.74 0.13 -0.08 0.00 0.50 0.00 0.00 28.75 30.05 1soy h GLU 19 CO -0.18 -0.37 -0.04 -0.09 -1.00 0.00 0.00 179.01 177.32 1soy h ARG 20 N -0.58 0.07 0.16 2.33 9.65 -1.03 -1.48 114.38 123.49 1soy h ARG 20 Ca 0.01 -0.00 -0.30 0.00 -1.10 0.00 0.00 59.98 58.58 1soy h ARG 20 Cb 0.57 -0.02 0.01 0.00 -1.39 0.00 0.00 29.97 29.14 1soy h ARG 20 CO -0.11 0.04 -1.40 1.25 2.80 0.00 0.00 179.97 182.55 1soy h LEU 21 N 0.07 0.52 -1.22 3.80 5.85 -1.43 -3.18 115.31 119.72 1soy h LEU 21 Ca 0.22 -0.60 -0.05 0.00 0.84 0.00 0.00 57.88 58.28 1soy h LEU 21 Cb 0.32 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 1soy h LEU 21 CO -0.39 1.48 -0.02 -0.78 -0.34 0.00 0.00 178.44 178.39 1soy h ASP 22 N 0.09 0.48 0.52 1.25 3.58 -1.06 -2.00 116.42 119.28 1soy h ASP 22 Ca -0.20 -0.09 -0.06 0.00 0.42 0.00 0.00 57.03 57.10 1soy h ASP 22 Cb 2.04 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 42.95 1soy h ASP 22 CO 0.21 0.56 -0.27 -0.78 -2.88 0.00 0.00 179.24 176.08 1soy h ASP 23 N 0.49 0.00 -4.04 2.28 1.82 -1.36 -3.47 116.42 112.14 1soy h ASP 23 Ca 0.10 0.00 -0.47 0.00 -0.39 0.00 0.00 57.03 56.27 1soy h ASP 23 Cb 0.35 0.00 0.02 0.00 0.68 0.00 0.00 39.33 40.38 1soy h ASP 23 CO 0.01 0.27 0.38 0.86 -1.61 0.00 0.00 179.24 179.16 1soy s TRP 24 N -4.03 3.13 -0.04 0.28 -0.00 -0.75 -5.05 118.94 112.47 1soy s TRP 24 Ca -0.02 1.60 0.03 0.00 -0.00 0.00 0.00 56.10 57.72 1soy s TRP 24 Cb 0.13 -3.05 0.00 0.00 -0.00 0.00 0.00 33.47 30.56 1soy s TRP 24 CO 0.66 -0.64 -0.13 0.34 -0.00 0.00 0.00 176.95 177.18 1soy s ASP 25 N -1.89 1.70 0.00 5.86 2.15 -1.26 -4.93 116.67 118.29 1soy s ASP 25 Ca 0.64 -0.28 0.00 0.00 0.43 0.00 0.00 52.55 53.34 1soy s ASP 25 Cb -0.17 -0.57 0.00 0.00 -0.30 0.00 0.00 42.92 41.88 1soy s ASP 25 CO 0.21 0.08 0.00 0.61 -0.17 0.00 0.00 175.17 175.90 1soy n GLY 26 N 3.41 2.59 0.16 2.66 0.00 -1.26 -4.99 105.19 107.77 1soy n GLY 26 Ca -0.20 -0.36 -0.20 0.00 0.00 0.00 0.00 46.02 45.26 1soy n GLY 26 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1soy h ASP 27 N 0.00 0.76 -3.93 1.61 3.58 -2.01 -3.45 116.42 112.98 1soy h ASP 27 Ca 0.00 -0.80 -0.53 0.00 0.42 0.00 0.00 57.03 56.12 1soy h ASP 27 Cb 0.00 -0.24 0.08 0.00 1.72 0.00 0.00 39.33 40.90 1soy h ASP 27 CO 0.00 1.47 0.64 -0.44 -2.88 0.00 0.00 179.24 178.03 1soy s SER 28 N -7.16 6.42 0.05 2.28 0.01 -1.26 -5.03 113.70 109.01 1soy s SER 28 Ca -0.11 2.72 0.05 0.00 1.31 0.00 0.00 55.95 59.92 1soy s SER 28 Cb 0.05 -2.65 -0.04 0.00 0.21 0.00 0.00 66.02 63.60 1soy s SER 28 CO 0.89 -0.78 -0.06 -0.62 0.41 0.00 0.00 173.24 173.08 1soy s ASP 29 N -0.59 4.66 -0.13 2.44 2.15 -1.26 -4.88 116.67 119.06 1soy s ASP 29 Ca 0.54 -0.22 -0.02 0.00 0.43 0.00 0.00 52.55 53.28 1soy s ASP 29 Cb -0.40 -1.04 0.04 0.00 -0.30 0.00 0.00 42.92 41.23 1soy s ASP 29 CO 0.52 0.23 0.01 -0.63 -0.17 0.00 0.00 175.17 175.13 1soy s ILE 30 N -1.14 0.45 -0.25 4.11 -1.09 -1.26 -2.66 121.20 119.36 1soy s ILE 30 Ca 0.20 -0.18 0.02 0.00 -2.23 0.00 0.00 60.65 58.47 1soy s ILE 30 Cb -0.11 -0.76 0.06 0.00 -1.58 0.00 0.00 42.46 40.07 1soy s ILE 30 CO 0.12 0.06 -0.09 -1.81 -1.23 0.00 0.00 174.94 171.99 1soy s ASP 31 N 1.92 4.23 0.34 3.58 1.11 -0.53 -4.94 116.67 122.37 1soy s ASP 31 Ca 0.03 -1.31 -0.26 0.00 0.18 0.00 0.00 52.55 51.18 1soy s ASP 31 Cb -0.14 -1.43 -0.09 0.00 1.07 0.00 0.00 42.92 42.32 1soy s ASP 31 CO -0.07 -0.20 1.01 0.00 1.18 0.00 0.00 175.17 177.10 1soy s GLU 33 N -2.02 3.32 -0.27 0.00 2.02 0.98 -4.89 118.70 117.84 1soy s GLU 33 Ca 0.51 -0.20 0.02 0.00 0.02 0.00 0.00 54.97 55.32 1soy s GLU 33 Cb -0.23 -3.09 0.07 0.00 0.10 0.00 0.00 34.13 30.98 1soy s GLU 33 CO 0.29 0.76 -0.05 -1.50 0.02 0.00 0.00 175.26 174.78 1soy s ILE 34 N -1.00 1.96 -0.68 -1.63 1.10 -1.26 -2.08 121.20 117.61 1soy s ILE 34 Ca 0.15 -1.67 0.05 0.00 -0.51 0.00 0.00 60.65 58.66 1soy s ILE 34 Cb -0.12 -2.21 0.27 0.00 0.15 0.00 0.00 42.46 40.55 1soy s ILE 34 CO 0.04 -0.21 0.86 0.59 -2.11 0.00 0.00 174.94 174.11 1soy n ASN 35 N 4.48 4.18 0.00 4.50 4.13 -0.33 -5.02 115.26 127.20 1soy n ASN 35 Ca -0.09 -3.48 0.00 0.00 1.68 0.00 0.00 54.58 52.69 1soy n ASN 35 Cb 0.43 -0.72 0.00 0.00 -1.54 0.00 0.00 39.78 37.94 1soy n ASN 35 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1soy n GLY 36 N 0.73 1.61 0.47 7.41 0.00 -1.26 -1.80 105.19 112.35 1soy n GLY 36 Ca 0.30 0.24 0.07 0.00 0.00 0.00 0.00 46.02 46.63 1soy n GLY 36 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1soy n GLY 37 N 0.00 5.01 3.02 -0.02 0.00 -1.26 -4.96 105.19 106.99 1soy n GLY 37 Ca 0.00 -1.25 -0.25 0.00 0.00 0.00 0.00 46.02 44.52 1soy n GLY 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1soy s VAL 38 N -3.09 1.17 -0.18 1.61 1.01 -0.74 -3.96 120.40 116.22 1soy s VAL 38 Ca 0.36 -0.49 -0.02 0.00 0.00 0.00 0.00 61.98 61.83 1soy s VAL 38 Cb 0.34 -1.08 -0.01 0.00 0.00 0.00 0.00 36.38 35.64 1soy s VAL 38 CO -0.04 0.37 -0.08 -0.76 0.00 0.00 0.00 175.10 174.58 1soy s LEU 39 N 0.74 2.81 -0.20 3.92 1.43 -0.74 -1.19 118.68 125.45 1soy s LEU 39 Ca -0.13 -0.37 0.01 0.00 -1.03 0.00 0.00 54.13 52.61 1soy s LEU 39 Cb -0.16 -1.68 0.04 0.00 0.03 0.00 0.00 46.19 44.42 1soy s LEU 39 CO 0.03 0.06 -0.15 0.42 0.23 0.00 0.00 176.35 176.94 1soy s THR 40 N 1.01 1.90 -0.33 5.49 -4.23 -0.88 -1.55 115.64 117.05 1soy s THR 40 Ca -0.00 -1.07 -0.17 0.00 -1.18 0.00 0.00 61.69 59.27 1soy s THR 40 Cb -0.15 -1.86 -0.01 0.00 1.34 0.00 0.00 72.50 71.83 1soy s THR 40 CO -0.01 0.30 0.49 -0.63 -0.54 0.00 0.00 174.62 174.23 1soy s ILE 41 N 1.31 5.05 -0.23 2.99 1.01 -0.59 -0.01 121.20 130.73 1soy s ILE 41 Ca 0.00 0.40 -0.05 0.00 0.00 0.00 0.00 60.65 61.00 1soy s ILE 41 Cb -0.15 -3.91 -0.02 0.00 0.01 0.00 0.00 42.46 38.39 1soy s ILE 41 CO -0.10 -0.13 -0.00 0.42 0.00 0.00 0.00 174.94 175.13 1soy s THR 42 N 2.32 3.72 0.36 2.92 -4.23 0.08 -1.65 115.64 119.17 1soy s THR 42 Ca 0.18 -0.37 0.09 0.00 -1.18 0.00 0.00 61.69 60.40 1soy s THR 42 Cb -0.16 -2.71 -0.06 0.00 1.34 0.00 0.00 72.50 70.91 1soy s THR 42 CO 0.12 0.39 -0.02 0.72 -0.54 0.00 0.00 174.62 175.30 1soy s PHE 43 N 1.52 2.49 0.42 3.99 -0.71 -1.10 -1.46 117.98 123.13 1soy s PHE 43 Ca 0.06 -0.52 0.11 0.00 -1.04 0.00 0.00 56.93 55.54 1soy s PHE 43 Cb -0.15 -1.54 0.92 0.00 -1.21 0.00 0.00 43.02 41.04 1soy s PHE 43 CO -0.01 0.49 1.98 1.05 -1.34 0.00 0.00 175.22 177.40 1soy h GLU 44 N 1.85 0.17 0.00 1.99 -0.00 -1.80 -1.71 114.58 115.08 1soy h GLU 44 Ca -0.43 -0.03 0.00 0.00 -0.00 0.00 0.00 59.36 58.90 1soy h GLU 44 Cb 1.25 -0.03 0.00 0.00 -0.00 0.00 0.00 28.75 29.97 1soy h GLU 44 CO 0.71 0.27 0.00 0.09 -0.00 0.00 0.00 179.01 180.08 1soy n ASN 45 N -4.34 0.00 0.00 3.06 3.02 -1.26 -4.86 115.26 110.88 1soy n ASN 45 Ca -0.01 -0.70 0.00 0.00 -0.03 0.00 0.00 54.58 53.84 1soy n ASN 45 Cb 0.22 -0.02 0.00 0.00 -0.61 0.00 0.00 39.78 39.37 1soy n ASN 45 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1soy n GLY 46 N 0.49 0.46 3.97 7.41 0.00 -0.64 -5.06 105.19 111.82 1soy n GLY 46 Ca 0.17 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.98 1soy n GLY 46 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1soy s SER 47 N -2.88 5.93 0.09 1.61 1.04 -1.25 -4.97 113.70 113.26 1soy s SER 47 Ca 0.00 0.07 -0.26 0.00 0.48 0.00 0.00 55.95 56.25 1soy s SER 47 Cb 0.00 -1.43 0.08 0.00 0.10 0.00 0.00 66.02 64.77 1soy s SER 47 CO 0.00 -0.54 0.70 -1.59 0.98 0.00 0.00 173.24 172.79 1soy s LYS 48 N -4.36 1.11 -0.10 4.02 -2.85 -1.26 -2.72 119.74 113.58 1soy s LYS 48 Ca 0.46 -0.35 -0.04 0.00 -1.00 0.00 0.00 55.97 55.04 1soy s LYS 48 Cb -0.10 0.51 -0.04 0.00 -2.06 0.00 0.00 37.83 36.15 1soy s LYS 48 CO 0.34 -0.47 0.07 0.42 0.10 0.00 0.00 175.35 175.81 1soy s ILE 49 N -3.29 4.87 -0.27 3.79 -1.09 -0.66 -4.69 121.20 119.87 1soy s ILE 49 Ca 0.01 -0.04 0.02 0.00 -2.23 0.00 0.00 60.65 58.41 1soy s ILE 49 Cb -0.01 -3.09 0.07 0.00 -1.58 0.00 0.00 42.46 37.85 1soy s ILE 49 CO -0.10 0.61 -0.06 -0.63 -1.23 0.00 0.00 174.94 173.53 1soy s ILE 50 N -0.96 1.92 -0.36 2.92 -1.09 0.34 -1.55 121.20 122.43 1soy s ILE 50 Ca 0.14 -1.60 0.03 0.00 -2.23 0.00 0.00 60.65 56.99 1soy s ILE 50 Cb -0.12 -2.16 0.10 0.00 -1.58 0.00 0.00 42.46 38.71 1soy s ILE 50 CO 0.03 -0.17 0.09 -0.63 -1.23 0.00 0.00 174.94 173.03 1soy s ILE 51 N 1.19 1.99 0.06 2.92 1.01 -0.59 -1.93 121.20 125.84 1soy s ILE 51 Ca -0.04 -2.26 0.04 0.00 0.00 0.00 0.00 60.65 58.38 1soy s ILE 51 Cb -0.19 -2.46 -0.04 0.00 0.01 0.00 0.00 42.46 39.77 1soy s ILE 51 CO -0.07 -0.65 -0.01 0.20 0.00 0.00 0.00 174.94 174.42 1soy s ASN 52 N 0.90 5.00 -0.20 3.58 -0.87 -1.26 -1.79 114.94 120.30 1soy s ASN 52 Ca 0.12 -0.13 -0.14 0.00 -1.57 0.00 0.00 52.86 51.13 1soy s ASN 52 Cb -0.20 -1.22 0.06 0.00 -0.02 0.00 0.00 41.25 39.88 1soy s ASN 52 CO -0.10 0.21 0.51 -0.60 -2.57 0.00 0.00 177.10 174.55 1soy s ARG 53 N -2.02 0.54 -0.10 -0.60 3.52 -1.25 -2.34 118.95 116.70 1soy s ARG 53 Ca 0.23 0.84 -0.20 0.00 -0.13 0.00 0.00 55.73 56.47 1soy s ARG 53 Cb -0.12 0.14 -0.04 0.00 -1.56 0.00 0.00 34.95 33.38 1soy s ARG 53 CO 0.15 -0.12 0.58 -0.65 -0.81 0.00 0.00 175.30 174.45 1soy s GLN 54 N 0.96 4.37 0.05 5.12 -1.52 -1.26 -4.92 119.66 122.45 1soy s GLN 54 Ca -0.06 0.63 -0.25 0.00 -1.95 0.00 0.00 55.36 53.74 1soy s GLN 54 Cb -0.06 -3.45 -0.17 0.00 -0.22 0.00 0.00 33.01 29.11 1soy s GLN 54 CO -0.08 0.09 1.53 1.49 -0.25 0.00 0.00 175.29 178.06 1soy h GLU 55 N 6.80 -0.13 0.00 2.91 4.81 -1.93 -3.42 114.58 123.61 1soy h GLU 55 Ca -0.40 0.01 -0.22 0.00 -0.13 0.00 0.00 59.36 58.61 1soy h GLU 55 Cb 1.18 0.03 0.12 0.00 0.63 0.00 0.00 28.75 30.71 1soy h GLU 55 CO 0.76 0.07 0.02 -2.30 -0.73 0.00 0.00 179.01 176.83 1soy n PRO 56 N -5.07 -2.62 0.00 0.92 -0.02 -1.26 -4.24 135.00 122.71 1soy n PRO 56 Ca -0.08 -0.97 0.00 0.00 -2.02 0.00 0.00 63.50 60.43 1soy n PRO 56 Cb 0.15 -0.99 0.00 0.00 -0.02 0.00 0.00 33.50 32.65 1soy n PRO 56 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1soy n LEU 57 N 0.00 0.00 -1.28 2.45 4.77 -1.26 -4.41 117.00 117.27 1soy n LEU 57 Ca 0.09 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 56.04 1soy n LEU 57 Cb 0.34 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.45 1soy n LEU 57 CO 0.23 0.00 0.02 1.57 -1.33 0.00 0.00 177.39 177.89 1soy n HIS 58 N 0.00 -0.37 -3.50 -1.77 -0.00 -1.26 -5.07 115.22 103.25 1soy n HIS 58 Ca 0.00 0.15 -0.16 0.00 0.46 0.00 0.00 57.72 58.17 1soy n HIS 58 Cb 0.00 -2.26 -0.05 0.00 -0.12 0.00 0.00 29.99 27.56 1soy n HIS 58 CO 0.00 0.00 0.00 -1.14 0.46 0.00 0.00 176.34 175.66 1soy s GLN 59 N -4.47 1.09 0.23 1.57 0.74 -1.26 -4.98 119.66 112.57 1soy s GLN 59 Ca 0.02 0.10 0.11 0.00 0.05 0.00 0.00 55.36 55.65 1soy s GLN 59 Cb -0.01 0.51 -0.05 0.00 1.10 0.00 0.00 33.01 34.56 1soy s GLN 59 CO 0.11 -0.37 -0.21 0.08 -0.55 0.00 0.00 175.29 174.35 1soy s VAL 60 N -1.72 2.33 0.14 1.34 1.01 -1.10 -4.27 120.40 118.13 1soy s VAL 60 Ca -0.08 -2.18 0.01 0.00 0.00 0.00 0.00 61.98 59.73 1soy s VAL 60 Cb -0.00 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.17 1soy s VAL 60 CO 0.05 -0.27 0.29 -1.66 0.00 0.00 0.00 175.10 173.50 1soy s TRP 61 N -2.10 3.49 -0.36 5.22 1.48 -0.99 -1.00 118.94 124.67 1soy s TRP 61 Ca 0.24 0.20 0.00 0.00 -1.06 0.00 0.00 56.10 55.48 1soy s TRP 61 Cb -0.06 -1.73 0.14 0.00 -1.16 0.00 0.00 33.47 30.65 1soy s TRP 61 CO 0.12 0.51 0.21 -1.17 -4.06 0.00 0.00 176.95 172.55 1soy s LEU 62 N -3.05 1.36 -0.10 -4.66 1.98 0.57 -4.35 118.68 110.43 1soy s LEU 62 Ca 0.35 -2.21 -0.04 0.00 -2.89 0.00 0.00 54.13 49.35 1soy s LEU 62 Cb -0.12 -0.55 -0.04 0.00 0.66 0.00 0.00 46.19 46.15 1soy s LEU 62 CO 0.28 -0.31 0.05 0.00 -1.89 0.00 0.00 176.35 174.48 1soy s ALA 63 N 1.00 3.50 0.00 5.97 0.00 -0.81 -1.51 121.76 129.91 1soy s ALA 63 Ca 0.17 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.39 1soy s ALA 63 Cb -0.23 -1.66 0.00 0.00 0.00 0.00 0.00 23.12 21.23 1soy s ALA 63 CO -0.02 0.60 0.00 0.25 0.00 0.00 0.00 175.76 176.59 1soy n THR 64 N 2.09 0.00 0.08 0.00 -2.24 -1.26 -0.51 114.28 112.45 1soy n THR 64 Ca -0.19 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.36 1soy n THR 64 Cb 0.54 0.00 -0.15 0.00 -2.10 0.00 0.00 70.33 68.62 1soy n THR 64 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1soy h LYS 65 N 0.00 0.40 0.00 -0.78 3.11 -1.85 -3.44 116.57 114.02 1soy h LYS 65 Ca 0.00 -0.69 -0.10 0.00 -2.81 0.00 0.00 60.65 57.05 1soy h LYS 65 Cb 0.00 0.26 -0.01 0.00 -1.00 0.00 0.00 32.23 31.47 1soy h LYS 65 CO 0.00 1.32 -0.48 0.37 -2.81 0.00 0.00 179.45 177.85 1soy h GLN 66 N 0.11 0.00 0.00 1.90 5.75 -1.94 -3.46 115.11 117.47 1soy h GLN 66 Ca -0.33 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.17 1soy h GLN 66 Cb 2.10 0.00 0.00 0.00 1.07 0.00 0.00 27.48 30.65 1soy h GLN 66 CO 0.19 0.48 0.00 0.41 -2.65 0.00 0.00 178.83 177.26 1soy n GLY 67 N 1.05 0.10 0.00 2.39 0.00 -1.26 -5.07 105.19 102.40 1soy n GLY 67 Ca 0.02 0.09 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1soy n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1soy n GLY 68 N 0.00 1.64 3.29 -0.02 0.00 -1.26 -4.85 105.19 104.00 1soy n GLY 68 Ca 0.00 -0.68 -0.28 0.00 0.00 0.00 0.00 46.02 45.05 1soy n GLY 68 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1soy s TYR 69 N 0.00 2.09 0.46 1.61 2.02 -0.57 -4.86 117.35 118.10 1soy s TYR 69 Ca 0.00 -0.39 -0.03 0.00 -0.37 0.00 0.00 57.07 56.27 1soy s TYR 69 Cb 0.00 -1.28 -0.03 0.00 -0.40 0.00 0.00 41.96 40.25 1soy s TYR 69 CO 0.00 0.07 0.73 -3.38 -1.57 0.00 0.00 175.55 171.40 1soy s HIS 70 N -0.73 3.48 -0.03 2.71 -3.43 -1.26 -0.31 115.29 115.72 1soy s HIS 70 Ca 0.10 0.63 -0.01 0.00 -0.80 0.00 0.00 55.06 54.97 1soy s HIS 70 Cb -0.09 -2.25 0.03 0.00 -1.43 0.00 0.00 32.58 28.84 1soy s HIS 70 CO 0.01 -0.24 0.04 0.12 -2.00 0.00 0.00 174.74 172.66 1soy s PHE 71 N -2.65 0.13 0.23 0.38 5.36 -0.17 -0.31 117.98 120.95 1soy s PHE 71 Ca 0.46 0.14 0.07 0.00 -0.96 0.00 0.00 56.93 56.65 1soy s PHE 71 Cb -0.10 -0.41 -0.05 0.00 -0.34 0.00 0.00 43.02 42.12 1soy s PHE 71 CO 0.42 -0.16 -0.12 -0.51 -1.46 0.00 0.00 175.22 173.40 1soy s ASP 72 N 1.60 2.63 -0.25 6.13 1.11 -0.84 -2.71 116.67 124.34 1soy s ASP 72 Ca -0.02 -1.07 -0.14 0.00 0.18 0.00 0.00 52.55 51.49 1soy s ASP 72 Cb -0.13 -0.15 -0.04 0.00 1.07 0.00 0.00 42.92 43.68 1soy s ASP 72 CO -0.03 -0.22 0.34 -0.22 1.18 0.00 0.00 175.17 176.23 1soy s LEU 73 N -3.36 4.07 -0.15 1.23 2.96 -1.26 -0.59 118.68 121.58 1soy s LEU 73 Ca 0.25 0.31 -0.23 0.00 -0.22 0.00 0.00 54.13 54.23 1soy s LEU 73 Cb 0.00 -2.39 -0.24 0.00 0.50 0.00 0.00 46.19 44.06 1soy s LEU 73 CO 0.08 -0.12 0.52 0.11 -1.32 0.00 0.00 176.35 175.63 1soy h LYS 74 N 7.92 0.06 0.00 1.98 1.79 -1.75 -3.47 116.57 123.10 1soy h LYS 74 Ca -0.34 -0.10 0.00 0.00 -2.18 0.00 0.00 60.65 58.03 1soy h LYS 74 Cb 1.16 0.04 0.00 0.00 -1.58 0.00 0.00 32.23 31.85 1soy h LYS 74 CO 0.66 1.05 0.00 0.41 -1.08 0.00 0.00 179.45 180.49 1soy n GLY 75 N 1.57 -2.02 0.09 3.86 0.00 -1.26 -4.95 105.19 102.48 1soy n GLY 75 Ca -0.21 0.61 -0.02 0.00 0.00 0.00 0.00 46.02 46.40 1soy n GLY 75 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1soy n ASP 76 N -1.94 0.87 -3.68 1.61 5.75 -1.26 -4.98 116.55 112.93 1soy n ASP 76 Ca 0.00 0.39 -0.12 0.00 -0.01 0.00 0.00 54.79 55.05 1soy n ASP 76 Cb 0.00 0.08 -0.06 0.00 -1.03 0.00 0.00 41.12 40.11 1soy n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 1soy s GLU 77 N -2.84 0.93 -0.18 0.11 2.02 -1.26 -5.13 118.70 112.35 1soy s GLU 77 Ca -0.03 -0.46 -0.23 0.00 0.02 0.00 0.00 54.97 54.27 1soy s GLU 77 Cb 0.08 0.41 -0.02 0.00 0.10 0.00 0.00 34.13 34.70 1soy s GLU 77 CO 0.81 -0.32 0.73 -1.58 0.02 0.00 0.00 175.26 174.93 1soy s TRP 78 N -2.74 3.40 -0.14 1.61 0.52 -1.26 -2.07 118.94 118.26 1soy s TRP 78 Ca -0.04 1.10 -0.07 0.00 0.02 0.00 0.00 56.10 57.11 1soy s TRP 78 Cb -0.00 -2.91 -0.04 0.00 -1.15 0.00 0.00 33.47 29.37 1soy s TRP 78 CO -0.04 -0.21 0.11 0.42 0.02 0.00 0.00 176.95 177.25 1soy s ILE 79 N 2.03 5.23 0.38 2.03 1.01 0.24 0.20 121.20 132.32 1soy s ILE 79 Ca 0.34 0.11 -0.24 0.00 0.00 0.00 0.00 60.65 60.85 1soy s ILE 79 Cb -0.16 -3.30 -0.09 0.00 0.01 0.00 0.00 42.46 38.92 1soy s ILE 79 CO 0.11 0.57 1.01 0.00 0.00 0.00 0.00 174.94 176.63 1soy h ASP 81 N 2.63 0.62 -3.55 0.00 1.82 -1.01 -3.35 116.42 113.58 1soy h ASP 81 Ca -0.48 -0.64 -0.52 0.00 -0.39 0.00 0.00 57.03 55.00 1soy h ASP 81 Cb 1.20 -0.18 -0.02 0.00 0.68 0.00 0.00 39.33 41.01 1soy h ASP 81 CO 0.63 1.16 0.39 0.00 -1.61 0.00 0.00 179.24 179.81 1soy s ARG 82 N -3.67 4.67 0.00 0.28 1.04 -1.26 -4.50 118.95 115.50 1soy s ARG 82 Ca -0.13 1.50 0.00 0.00 -1.04 0.00 0.00 55.73 56.07 1soy s ARG 82 Cb 0.06 -3.36 0.00 0.00 -2.04 0.00 0.00 34.95 29.60 1soy s ARG 82 CO 0.83 0.17 0.00 0.45 -0.04 0.00 0.00 175.30 176.71 1soy n SER 83 N 2.78 0.00 0.00 -2.89 2.88 -1.26 -4.11 113.62 111.03 1soy n SER 83 Ca 0.03 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.57 1soy n SER 83 Cb 0.49 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.95 1soy n SER 83 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1soy n GLY 84 N 0.00 1.37 0.00 0.46 0.00 -1.26 -5.11 105.19 100.66 1soy n GLY 84 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.70 1soy n GLY 84 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1soy n GLU 85 N 0.00 0.24 -3.67 1.61 1.02 -1.26 -4.94 120.64 113.64 1soy n GLU 85 Ca 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 57.05 1soy n GLU 85 Cb 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 31.44 31.33 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1soy s THR 86 N -1.71 -0.01 0.00 2.62 2.01 -1.26 -1.21 115.64 116.07 1soy s THR 86 Ca 0.00 0.05 0.00 0.00 0.31 0.00 0.00 61.69 62.05 1soy s THR 86 Cb 0.00 -0.77 0.00 0.00 0.01 0.00 0.00 72.50 71.74 1soy s THR 86 CO 0.00 0.02 0.00 0.33 -0.69 0.00 0.00 174.62 174.28 1soy n PHE 87 N 4.18 0.00 0.18 4.92 7.35 0.13 0.35 117.46 134.58 1soy n PHE 87 Ca -0.21 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.52 1soy n PHE 87 Cb 0.57 0.00 0.31 0.00 0.35 0.00 0.00 39.48 40.71 1soy n PHE 87 CO 0.00 0.00 0.00 -1.49 -0.76 0.00 0.00 176.76 174.51 1soy h TRP 88 N 0.00 0.00 -0.00 -5.13 4.06 -1.99 -2.30 115.95 110.59 1soy h TRP 88 Ca 0.00 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 60.95 1soy h TRP 88 Cb 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 28.16 1soy h TRP 88 CO 0.00 0.41 -0.00 0.22 -3.56 0.00 0.00 178.44 175.51 1soy h ASP 89 N 0.00 0.00 -0.27 -3.49 3.58 -1.96 -1.51 116.42 112.78 1soy h ASP 89 Ca -0.00 -0.42 -0.12 0.00 0.42 0.00 0.00 57.03 56.90 1soy h ASP 89 Cb 0.92 -0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.97 1soy h ASP 89 CO 0.05 0.42 -0.31 0.17 -2.88 0.00 0.00 179.24 176.70 1soy h LEU 90 N -0.42 0.73 -0.32 2.28 -0.00 -0.00 -1.85 115.31 115.73 1soy h LEU 90 Ca 0.00 -0.49 0.06 0.00 -0.00 0.00 0.00 57.88 57.46 1soy h LEU 90 Cb 0.42 -0.21 -0.06 0.00 -0.00 0.00 0.00 40.66 40.82 1soy h LEU 90 CO 0.00 1.07 -0.07 0.25 -0.00 0.00 0.00 178.44 179.69 1soy h LEU 91 N 0.41 -0.27 0.45 0.17 5.85 -1.51 -0.82 115.31 119.58 1soy h LEU 91 Ca 0.04 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 1soy h LEU 91 Cb 0.88 0.19 -0.01 0.00 0.37 0.00 0.00 40.66 42.10 1soy h LEU 91 CO 0.07 -0.10 -0.30 -0.08 -0.34 0.00 0.00 178.44 177.70 1soy h GLU 92 N 0.01 -0.69 -0.50 1.25 4.22 -1.20 -0.72 114.58 116.95 1soy h GLU 92 Ca 0.15 0.05 -0.04 0.00 0.08 0.00 0.00 59.36 59.60 1soy h GLU 92 Cb 0.23 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.62 1soy h GLU 92 CO -0.32 -0.46 0.16 -0.56 -2.18 0.00 0.00 179.01 175.65 1soy h GLN 93 N -0.72 0.77 -0.17 1.92 3.07 -1.22 0.44 115.11 119.20 1soy h GLN 93 Ca -0.05 -0.16 -0.01 0.00 0.09 0.00 0.00 58.65 58.52 1soy h GLN 93 Cb 0.60 -0.11 -0.01 0.00 0.08 0.00 0.00 27.48 28.04 1soy h GLN 93 CO 0.03 0.72 0.07 0.00 0.09 0.00 0.00 178.83 179.75 1soy h ALA 94 N 1.02 0.22 -0.47 0.06 0.00 -1.20 -1.82 119.26 117.06 1soy h ALA 94 Ca 0.16 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 1soy h ALA 94 Cb 0.27 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1soy h ALA 94 CO -0.01 -0.21 0.11 0.00 0.00 0.00 0.00 179.25 179.15 1soy h ALA 95 N 0.93 1.31 0.06 0.00 0.00 -0.99 -1.26 119.26 119.32 1soy h ALA 95 Ca 0.06 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.79 1soy h ALA 95 Cb 0.14 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1soy h ALA 95 CO -0.01 0.49 -0.12 1.15 0.00 0.00 0.00 179.25 180.76 1soy h THR 96 N 0.69 0.71 -0.05 0.00 2.02 -0.75 0.61 112.91 116.15 1soy h THR 96 Ca 0.16 0.00 -0.12 0.00 0.77 0.00 0.00 66.41 67.22 1soy h THR 96 Cb 0.27 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.38 1soy h THR 96 CO -0.00 0.00 -0.50 0.06 0.37 0.00 0.00 175.52 175.45 1soy h GLN 97 N -0.24 0.12 -0.20 6.66 3.07 -1.04 0.80 115.11 124.28 1soy h GLN 97 Ca 0.02 -0.07 -0.03 0.00 0.09 0.00 0.00 58.65 58.66 1soy h GLN 97 Cb 0.26 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.81 1soy h GLN 97 CO -0.07 0.60 -0.00 1.96 0.09 0.00 0.00 178.83 181.40 1soy h GLN 98 N 0.10 0.36 0.04 0.06 4.20 -1.13 -3.37 115.11 115.37 1soy h GLN 98 Ca 0.00 -0.11 -0.10 0.00 0.06 0.00 0.00 58.65 58.50 1soy h GLN 98 Cb 0.92 -0.03 0.01 0.00 0.30 0.00 0.00 27.48 28.68 1soy h GLN 98 CO 0.07 0.56 -0.40 0.00 -0.67 0.00 0.00 178.83 178.39 1soy h ALA 99 N 0.79 -0.01 0.00 3.87 0.00 -0.76 -3.45 119.26 119.70 1soy h ALA 99 Ca 0.06 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1soy h ALA 99 Cb 0.40 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1soy h ALA 99 CO 0.01 0.18 0.00 0.41 0.00 0.00 0.00 179.25 179.85 1soy n GLY 100 N 1.36 1.45 3.47 0.00 0.00 0.26 -4.88 105.19 106.85 1soy n GLY 100 Ca -0.11 -0.02 -0.11 0.00 0.00 0.00 0.00 46.02 45.78 1soy n GLY 100 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1soy s GLU 101 N -0.52 1.21 -0.25 1.61 -1.05 -1.20 -5.07 118.70 113.42 1soy s GLU 101 Ca 0.00 -0.46 -0.29 0.00 -0.15 0.00 0.00 54.97 54.07 1soy s GLU 101 Cb 0.00 0.54 -0.03 0.00 -0.44 0.00 0.00 34.13 34.20 1soy s GLU 101 CO 0.00 -0.53 1.82 0.99 0.95 0.00 0.00 175.26 178.49 1soy s THR 102 N -3.62 3.43 -0.43 1.83 2.01 -1.26 -4.26 115.64 113.34 1soy s THR 102 Ca 0.03 0.46 -0.15 0.00 0.31 0.00 0.00 61.69 62.34 1soy s THR 102 Cb -0.01 -3.51 0.04 0.00 0.01 0.00 0.00 72.50 69.02 1soy s THR 102 CO -0.11 -0.28 0.32 -0.69 -0.69 0.00 0.00 174.62 173.18 1soy s VAL 103 N 6.43 5.18 -0.04 3.82 1.01 -1.26 -5.01 120.40 130.52 1soy s VAL 103 Ca 0.81 -0.82 -0.01 0.00 0.00 0.00 0.00 61.98 61.97 1soy s VAL 103 Cb -0.26 -3.95 0.03 0.00 0.00 0.00 0.00 36.38 32.20 1soy s VAL 103 CO 0.33 -0.39 0.08 -0.94 0.00 0.00 0.00 175.10 174.18 1soy s SER 104 N 1.96 0.23 0.02 3.32 1.04 -1.26 -4.44 113.70 114.57 1soy s SER 104 Ca 0.04 0.15 0.19 0.00 0.48 0.00 0.00 55.95 56.81 1soy s SER 104 Cb -0.21 0.02 -0.18 0.00 0.10 0.00 0.00 66.02 65.76 1soy s SER 104 CO 0.09 -0.16 0.66 0.33 0.98 0.00 0.00 173.24 175.13 1soy n PHE 105 N 4.45 0.61 1.19 5.02 -0.00 -1.26 -5.08 117.46 122.39 1soy n PHE 105 Ca -0.22 0.20 0.13 0.00 -0.00 0.00 0.00 57.45 57.55 1soy n PHE 105 Cb 0.50 -0.93 0.26 0.00 -0.00 0.00 0.00 39.48 39.31 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30