#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy n ASN 2 N 0.00 5.33 0.18 7.83 5.15 -1.26 -4.86 115.26 127.64 1soy n ASN 2 Ca 0.00 -3.71 0.04 0.00 -0.60 0.00 0.00 54.58 50.31 1soy n ASN 2 Cb 0.00 -0.69 0.45 0.00 -0.53 0.00 0.00 39.78 39.02 1soy n ASN 2 CO 0.00 0.00 0.00 -2.24 1.40 0.00 0.00 177.26 176.42 1soy h ASP 3 N 3.08 0.09 -0.21 1.20 2.03 -1.94 -1.55 116.42 119.12 1soy h ASP 3 Ca 0.29 -0.02 -0.03 0.00 -0.73 0.00 0.00 57.03 56.54 1soy h ASP 3 Cb 0.54 -0.02 -0.01 0.00 -0.83 0.00 0.00 39.33 39.01 1soy h ASP 3 CO 0.95 0.26 0.03 0.77 -1.03 0.00 0.00 179.24 180.22 1soy h SER 4 N 0.09 0.34 -0.27 4.15 4.64 -1.97 0.33 113.55 120.86 1soy h SER 4 Ca 0.02 -0.27 -0.07 0.00 -0.47 0.00 0.00 61.79 61.00 1soy h SER 4 Cb 0.35 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.34 1soy h SER 4 CO 0.02 0.53 -0.10 -0.08 -0.87 0.00 0.00 176.83 176.32 1soy h GLU 5 N 0.14 0.54 -0.51 4.77 4.81 -1.92 -1.59 114.58 120.81 1soy h GLU 5 Ca 0.06 -0.23 0.10 0.00 -0.13 0.00 0.00 59.36 59.17 1soy h GLU 5 Cb 0.34 -0.02 -0.09 0.00 0.63 0.00 0.00 28.75 29.60 1soy h GLU 5 CO 0.01 0.78 -0.07 0.35 -0.73 0.00 0.00 179.01 179.34 1soy h PHE 6 N 0.28 -0.17 -0.81 0.92 3.57 -1.31 -1.82 116.94 117.60 1soy h PHE 6 Ca 0.06 0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 1soy h PHE 6 Cb 0.60 0.16 -0.04 0.00 2.79 0.00 0.00 35.95 39.46 1soy h PHE 6 CO 0.06 -0.18 0.47 1.25 -2.23 0.00 0.00 178.31 177.68 1soy h HIS 7 N 0.04 1.08 0.39 0.41 2.76 -0.78 0.17 115.15 119.22 1soy h HIS 7 Ca 0.25 -0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.41 1soy h HIS 7 Cb 0.39 -0.35 -0.02 0.00 1.55 0.00 0.00 27.41 28.98 1soy h HIS 7 CO -0.39 0.73 -0.37 0.00 -1.30 0.00 0.00 177.93 176.61 1soy h ARG 8 N 1.12 -0.75 -0.64 5.26 -0.00 -0.68 -0.89 114.38 117.80 1soy h ARG 8 Ca 0.29 0.05 -0.05 0.00 -0.50 0.00 0.00 59.98 59.77 1soy h ARG 8 Cb -0.02 0.17 -0.03 0.00 0.00 0.00 0.00 29.97 30.09 1soy h ARG 8 CO -0.05 -0.50 0.20 -0.07 0.00 0.00 0.00 179.97 179.56 1soy h LEU 9 N -0.77 0.93 -0.48 3.04 3.38 -1.13 -2.00 115.31 118.27 1soy h LEU 9 Ca -0.03 -0.20 -0.10 0.00 0.09 0.00 0.00 57.88 57.63 1soy h LEU 9 Cb 0.69 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.18 1soy h LEU 9 CO -0.05 0.89 -0.09 0.00 0.09 0.00 0.00 178.44 179.27 1soy h ALA 10 N 1.08 0.66 -0.53 1.53 0.00 -0.63 -1.16 119.26 120.20 1soy h ALA 10 Ca 0.21 -0.33 -0.10 0.00 0.00 0.00 0.00 54.91 54.69 1soy h ALA 10 Cb 0.29 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1soy h ALA 10 CO -0.01 0.55 -0.06 -0.44 0.00 0.00 0.00 179.25 179.29 1soy h ASP 11 N 0.76 0.93 0.16 0.00 5.19 -1.14 -2.10 116.42 120.22 1soy h ASP 11 Ca 0.12 -0.28 0.01 0.00 -0.62 0.00 0.00 57.03 56.27 1soy h ASP 11 Cb 0.64 -0.25 -0.03 0.00 0.18 0.00 0.00 39.33 39.87 1soy h ASP 11 CO 0.04 1.02 -0.23 1.56 -3.12 0.00 0.00 179.24 178.51 1soy h GLN 12 N 0.86 -0.44 -0.71 3.56 4.20 -1.15 -2.18 115.11 119.24 1soy h GLN 12 Ca 0.15 0.03 -0.06 0.00 0.06 0.00 0.00 58.65 58.83 1soy h GLN 12 Cb 0.59 0.10 -0.03 0.00 0.30 0.00 0.00 27.48 28.44 1soy h GLN 12 CO 0.04 -0.30 0.22 1.37 -0.67 0.00 0.00 178.83 179.49 1soy h LEU 13 N -0.46 1.03 -0.54 1.46 8.10 -1.19 -1.47 115.31 122.24 1soy h LEU 13 Ca 0.02 -0.19 0.11 0.00 0.11 0.00 0.00 57.88 57.92 1soy h LEU 13 Cb 0.46 -0.27 -0.10 0.00 -0.44 0.00 0.00 40.66 40.31 1soy h LEU 13 CO -0.10 0.96 -0.09 -0.50 -4.11 0.00 0.00 178.44 174.59 1soy h TRP 14 N 1.05 -0.21 0.14 0.17 4.06 -1.37 0.21 115.95 120.01 1soy h TRP 14 Ca 0.23 0.05 -0.01 0.00 2.06 0.00 0.00 58.89 61.22 1soy h TRP 14 Cb 0.30 0.18 0.00 0.00 -1.00 0.00 0.00 29.16 28.64 1soy h TRP 14 CO 0.02 -0.20 -0.07 1.25 -3.56 0.00 0.00 178.44 175.88 1soy h LEU 15 N 0.03 -0.16 -0.74 -4.49 5.85 -0.99 -2.22 115.31 112.59 1soy h LEU 15 Ca 0.27 -0.06 0.06 0.00 0.84 0.00 0.00 57.88 58.98 1soy h LEU 15 Cb 0.41 0.04 -0.06 0.00 0.37 0.00 0.00 40.66 41.43 1soy h LEU 15 CO -0.53 -0.05 0.44 0.74 -0.34 0.00 0.00 178.44 178.71 1soy h THR 16 N -0.27 1.01 -0.05 1.05 2.02 -1.00 -0.45 112.91 115.21 1soy h THR 16 Ca -0.02 -0.28 0.01 0.00 0.77 0.00 0.00 66.41 66.89 1soy h THR 16 Cb 0.21 0.13 -0.01 0.00 -1.74 0.00 0.00 68.15 66.74 1soy h THR 16 CO 0.03 0.15 -0.00 0.40 0.37 0.00 0.00 175.52 176.47 1soy h ILE 17 N 0.81 0.96 -0.12 3.11 2.04 -0.94 -0.52 117.51 122.85 1soy h ILE 17 Ca 0.33 -0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.18 1soy h ILE 17 Cb 0.17 0.94 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 1soy h ILE 17 CO -0.17 0.00 0.05 -0.08 0.00 0.00 0.00 178.15 177.95 1soy h GLU 18 N 0.01 0.17 -0.16 2.37 4.81 -0.97 -2.10 114.58 118.72 1soy h GLU 18 Ca 0.02 -0.03 0.03 0.00 -0.13 0.00 0.00 59.36 59.26 1soy h GLU 18 Cb 0.03 -0.03 -0.07 0.00 0.63 0.00 0.00 28.75 29.32 1soy h GLU 18 CO -0.05 0.27 -0.54 0.93 -0.73 0.00 0.00 179.01 178.89 1soy h GLU 19 N 0.04 -0.54 -0.65 1.92 4.39 -1.08 -0.62 114.58 118.04 1soy h GLU 19 Ca 0.04 0.04 -0.04 0.00 0.34 0.00 0.00 59.36 59.74 1soy h GLU 19 Cb 0.16 0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.90 1soy h GLU 19 CO -0.00 -0.36 0.26 -0.09 -1.16 0.00 0.00 179.01 177.65 1soy h ARG 20 N -0.56 0.95 -0.18 2.33 9.65 -1.04 -0.97 114.38 124.56 1soy h ARG 20 Ca 0.04 -0.16 -0.09 0.00 -1.10 0.00 0.00 59.98 58.67 1soy h ARG 20 Cb 0.67 -0.16 -0.00 0.00 -1.39 0.00 0.00 29.97 29.09 1soy h ARG 20 CO -0.45 0.78 -0.26 -0.07 2.80 0.00 0.00 179.97 182.77 1soy h LEU 21 N 0.94 0.54 -0.53 3.80 -0.00 -1.25 -3.11 115.31 115.70 1soy h LEU 21 Ca 0.22 -0.52 -0.13 0.00 -0.00 0.00 0.00 57.88 57.45 1soy h LEU 21 Cb 0.18 -0.15 -0.01 0.00 -0.00 0.00 0.00 40.66 40.68 1soy h LEU 21 CO -0.02 0.95 -0.23 -0.78 -0.00 0.00 0.00 178.44 178.36 1soy h ASP 22 N 0.14 0.96 0.32 -0.43 3.58 -0.93 -3.01 116.42 117.05 1soy h ASP 22 Ca 0.02 -0.37 -0.03 0.00 0.42 0.00 0.00 57.03 57.07 1soy h ASP 22 Cb 0.83 -0.27 -0.00 0.00 1.72 0.00 0.00 39.33 41.61 1soy h ASP 22 CO 0.06 1.15 -0.16 -0.78 -2.88 0.00 0.00 179.24 176.63 1soy h ASP 23 N 0.81 0.00 0.00 2.28 3.58 -1.27 -3.46 116.42 118.36 1soy h ASP 23 Ca 0.10 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.55 1soy h ASP 23 Cb 0.80 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.85 1soy h ASP 23 CO 0.07 0.16 0.00 1.87 -2.88 0.00 0.00 179.24 178.46 1soy n TRP 24 N -3.85 0.00 -3.84 0.28 -0.00 -1.14 -5.06 117.44 103.83 1soy n TRP 24 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.48 1soy n TRP 24 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.57 1soy n TRP 24 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 177.69 174.22 1soy n ASP 25 N 0.00 -1.71 0.00 5.87 -0.08 -1.26 -5.02 116.55 114.35 1soy n ASP 25 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1soy n ASP 25 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1soy n GLY 26 N 0.00 2.22 0.09 0.27 0.00 -1.26 -4.96 105.19 101.56 1soy n GLY 26 Ca 0.00 -0.22 -0.07 0.00 0.00 0.00 0.00 46.02 45.73 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 0.22 0.08 -1.81 1.61 3.58 -2.05 -3.45 116.42 114.60 1soy h ASP 27 Ca 0.00 -0.07 -0.55 0.00 0.42 0.00 0.00 57.03 56.83 1soy h ASP 27 Cb 0.00 -0.02 -0.08 0.00 1.72 0.00 0.00 39.33 40.94 1soy h ASP 27 CO 0.00 0.95 -0.54 -0.44 -2.88 0.00 0.00 179.24 176.33 1soy s SER 28 N -6.81 4.56 0.02 2.28 0.01 -1.26 -5.13 113.70 107.37 1soy s SER 28 Ca -0.01 -0.87 -0.14 0.00 1.31 0.00 0.00 55.95 56.25 1soy s SER 28 Cb 0.10 -0.64 -0.06 0.00 0.21 0.00 0.00 66.02 65.64 1soy s SER 28 CO 0.81 -0.35 0.41 -0.62 0.41 0.00 0.00 173.24 173.90 1soy s ASP 29 N -3.85 6.77 -0.06 2.44 2.15 -1.26 -4.95 116.67 117.91 1soy s ASP 29 Ca 0.38 0.92 -0.02 0.00 0.43 0.00 0.00 52.55 54.26 1soy s ASP 29 Cb -0.01 -2.23 0.04 0.00 -0.30 0.00 0.00 42.92 40.42 1soy s ASP 29 CO 0.22 0.29 0.11 -0.51 -0.17 0.00 0.00 175.17 175.11 1soy s ILE 30 N -1.16 -0.14 -0.03 4.11 1.10 -1.26 -1.99 121.20 121.83 1soy s ILE 30 Ca 0.26 0.31 -0.01 0.00 -0.51 0.00 0.00 60.65 60.70 1soy s ILE 30 Cb -0.16 -0.21 0.03 0.00 0.15 0.00 0.00 42.46 42.27 1soy s ILE 30 CO 0.14 0.13 0.05 -0.62 -2.11 0.00 0.00 174.94 172.53 1soy s ASP 31 N 1.79 0.20 -0.13 4.50 2.15 0.10 -4.93 116.67 120.35 1soy s ASP 31 Ca -0.01 0.08 -0.14 0.00 0.43 0.00 0.00 52.55 52.90 1soy s ASP 31 Cb -0.12 -0.04 -0.05 0.00 -0.30 0.00 0.00 42.92 42.41 1soy s ASP 31 CO -0.05 -0.15 0.34 0.00 -0.17 0.00 0.00 175.17 175.14 1soy s GLU 33 N 0.23 2.93 -0.31 0.00 2.02 0.83 -4.95 118.70 119.45 1soy s GLU 33 Ca 0.19 -0.44 -0.02 0.00 0.02 0.00 0.00 54.97 54.72 1soy s GLU 33 Cb -0.14 -2.75 0.05 0.00 0.10 0.00 0.00 34.13 31.40 1soy s GLU 33 CO 0.06 0.69 0.01 -1.50 0.02 0.00 0.00 175.26 174.55 1soy s ILE 34 N -0.88 3.01 -0.10 -1.63 1.10 -1.26 -1.68 121.20 119.75 1soy s ILE 34 Ca 0.13 -1.42 0.02 0.00 -0.51 0.00 0.00 60.65 58.87 1soy s ILE 34 Cb -0.11 -2.75 0.01 0.00 0.15 0.00 0.00 42.46 39.76 1soy s ILE 34 CO 0.03 -0.14 -0.15 0.20 -2.11 0.00 0.00 174.94 172.77 1soy s ASN 35 N 1.28 2.36 1.00 4.50 0.01 -1.16 -5.00 114.94 117.92 1soy s ASN 35 Ca -0.04 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.70 1soy s ASN 35 Cb -0.20 -1.05 0.00 0.00 0.41 0.00 0.00 41.25 40.41 1soy s ASN 35 CO -0.01 0.02 0.00 0.61 -1.51 0.00 0.00 177.10 176.21 1soy n GLY 36 N 4.14 1.14 1.04 0.66 0.00 -1.26 -1.86 105.19 109.04 1soy n GLY 36 Ca -0.19 0.29 0.02 0.00 0.00 0.00 0.00 46.02 46.14 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 0.83 3.42 -0.02 0.00 -1.26 -5.07 105.19 103.10 1soy n GLY 37 Ca 0.00 -0.47 -0.33 0.00 0.00 0.00 0.00 46.02 45.21 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 -0.04 3.36 -0.28 1.61 1.01 -0.78 -4.76 120.40 120.52 1soy s VAL 38 Ca 0.19 -0.55 -0.11 0.00 0.00 0.00 0.00 61.98 61.50 1soy s VAL 38 Cb 0.21 -2.43 -0.05 0.00 0.00 0.00 0.00 36.38 34.11 1soy s VAL 38 CO -0.09 0.52 0.20 -0.76 0.00 0.00 0.00 175.10 174.97 1soy s LEU 39 N 0.29 4.03 -0.19 3.92 1.43 0.16 -2.97 118.68 125.35 1soy s LEU 39 Ca -0.07 0.02 -0.02 0.00 -1.03 0.00 0.00 54.13 53.02 1soy s LEU 39 Cb -0.15 -2.14 -0.01 0.00 0.03 0.00 0.00 46.19 43.93 1soy s LEU 39 CO 0.05 -0.05 -0.09 0.42 0.23 0.00 0.00 176.35 176.91 1soy s THR 40 N 1.73 3.08 -0.39 5.49 -4.23 -0.68 -0.83 115.64 119.81 1soy s THR 40 Ca 0.08 -0.61 -0.19 0.00 -1.18 0.00 0.00 61.69 59.79 1soy s THR 40 Cb -0.16 -2.36 0.01 0.00 1.34 0.00 0.00 72.50 71.33 1soy s THR 40 CO 0.11 0.47 0.53 -0.63 -0.54 0.00 0.00 174.62 174.55 1soy s ILE 41 N 1.18 4.98 -0.12 2.99 1.01 -0.35 -0.12 121.20 130.78 1soy s ILE 41 Ca 0.02 0.13 0.03 0.00 0.00 0.00 0.00 60.65 60.82 1soy s ILE 41 Cb -0.14 -4.04 0.01 0.00 0.01 0.00 0.00 42.46 38.29 1soy s ILE 41 CO -0.03 -0.36 -0.20 0.42 0.00 0.00 0.00 174.94 174.77 1soy s THR 42 N 2.44 1.87 0.37 2.92 -4.23 -0.19 -1.91 115.64 116.92 1soy s THR 42 Ca 0.18 -0.88 0.08 0.00 -1.18 0.00 0.00 61.69 59.89 1soy s THR 42 Cb -0.15 -1.66 -0.07 0.00 1.34 0.00 0.00 72.50 71.96 1soy s THR 42 CO 0.15 0.51 -0.03 0.72 -0.54 0.00 0.00 174.62 175.43 1soy s PHE 43 N 0.75 2.41 0.45 3.99 -0.71 -1.25 -0.73 117.98 122.89 1soy s PHE 43 Ca -0.10 -0.62 0.15 0.00 -1.04 0.00 0.00 56.93 55.32 1soy s PHE 43 Cb -0.16 -1.56 1.08 0.00 -1.21 0.00 0.00 43.02 41.17 1soy s PHE 43 CO 0.01 0.47 2.00 1.05 -1.34 0.00 0.00 175.22 177.40 1soy h GLU 44 N 1.91 0.33 0.00 1.99 -0.00 -1.75 -1.06 114.58 116.00 1soy h GLU 44 Ca -0.43 -0.02 0.00 0.00 -0.00 0.00 0.00 59.36 58.91 1soy h GLU 44 Cb 1.24 -0.08 0.00 0.00 -0.00 0.00 0.00 28.75 29.92 1soy h GLU 44 CO 0.76 0.22 0.00 -0.91 -0.00 0.00 0.00 179.01 179.08 1soy h ASN 45 N 0.34 0.00 0.00 3.06 2.35 -1.92 -3.47 115.58 115.94 1soy h ASN 45 Ca 0.25 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.00 1soy h ASN 45 Cb 0.53 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.90 1soy h ASN 45 CO -0.06 0.00 0.00 0.61 -1.65 0.00 0.00 177.43 176.33 1soy n GLY 46 N -0.36 0.68 3.91 2.83 0.00 -0.40 -5.05 105.19 106.80 1soy n GLY 46 Ca 0.01 -0.20 -0.31 0.00 0.00 0.00 0.00 46.02 45.51 1soy n GLY 46 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1soy s SER 47 N -2.18 6.40 0.09 1.61 0.01 -1.26 -5.02 113.70 113.35 1soy s SER 47 Ca 0.00 0.37 0.06 0.00 1.31 0.00 0.00 55.95 57.69 1soy s SER 47 Cb 0.00 -2.00 -0.03 0.00 0.21 0.00 0.00 66.02 64.20 1soy s SER 47 CO 0.00 0.14 -0.16 -0.54 0.41 0.00 0.00 173.24 173.08 1soy s LYS 48 N -2.54 0.96 -0.15 12.44 3.01 -1.26 -3.94 119.74 128.27 1soy s LYS 48 Ca 0.37 -1.08 -0.05 0.00 -1.01 0.00 0.00 55.97 54.19 1soy s LYS 48 Cb -0.13 -1.04 -0.04 0.00 -1.01 0.00 0.00 37.83 35.62 1soy s LYS 48 CO 0.27 0.23 0.04 0.42 0.51 0.00 0.00 175.35 176.81 1soy s ILE 49 N -1.40 4.57 -0.22 2.17 -1.09 -0.80 -4.61 121.20 119.83 1soy s ILE 49 Ca 0.03 -0.13 -0.01 0.00 -2.23 0.00 0.00 60.65 58.32 1soy s ILE 49 Cb -0.09 -3.01 0.02 0.00 -1.58 0.00 0.00 42.46 37.80 1soy s ILE 49 CO 0.03 0.52 -0.11 -0.63 -1.23 0.00 0.00 174.94 173.51 1soy s ILE 50 N -0.07 2.62 -0.17 2.92 -1.09 -0.31 -1.21 121.20 123.90 1soy s ILE 50 Ca 0.05 -0.92 0.00 0.00 -2.23 0.00 0.00 60.65 57.56 1soy s ILE 50 Cb -0.12 -2.23 0.04 0.00 -1.58 0.00 0.00 42.46 38.56 1soy s ILE 50 CO 0.01 0.36 -0.08 -0.63 -1.23 0.00 0.00 174.94 173.37 1soy s ILE 51 N 1.33 1.34 0.22 2.92 1.01 -0.01 -1.21 121.20 126.80 1soy s ILE 51 Ca 0.03 -0.71 -0.02 0.00 0.00 0.00 0.00 60.65 59.94 1soy s ILE 51 Cb -0.15 -1.42 -0.03 0.00 0.01 0.00 0.00 42.46 40.86 1soy s ILE 51 CO -0.08 0.22 0.19 0.21 0.00 0.00 0.00 174.94 175.49 1soy s ASN 52 N 1.54 0.21 -0.20 3.58 2.47 -1.26 -0.67 114.94 120.61 1soy s ASN 52 Ca 0.01 -1.35 -0.12 0.00 0.42 0.00 0.00 52.86 51.83 1soy s ASN 52 Cb -0.15 0.42 0.06 0.00 -1.45 0.00 0.00 41.25 40.14 1soy s ASN 52 CO -0.08 -0.90 0.50 -0.60 -3.72 0.00 0.00 177.10 172.30 1soy s ARG 53 N -4.08 0.51 -0.10 0.43 3.00 -1.26 -2.22 118.95 115.22 1soy s ARG 53 Ca 0.37 0.91 -0.20 0.00 -1.00 0.00 0.00 55.73 55.81 1soy s ARG 53 Cb 0.06 0.05 -0.04 0.00 0.00 0.00 0.00 34.95 35.02 1soy s ARG 53 CO 0.13 -0.15 0.57 -0.65 0.00 0.00 0.00 175.30 175.19 1soy s GLN 54 N 1.37 4.38 0.08 5.12 -1.52 -1.26 -5.02 119.66 122.81 1soy s GLN 54 Ca -0.09 0.62 -0.21 0.00 -1.95 0.00 0.00 55.36 53.73 1soy s GLN 54 Cb -0.07 -3.44 -0.11 0.00 -0.22 0.00 0.00 33.01 29.17 1soy s GLN 54 CO -0.14 0.11 1.60 0.93 -0.25 0.00 0.00 175.29 177.54 1soy h GLU 55 N 6.75 0.24 -7.16 2.91 5.08 -2.01 -3.42 114.58 116.97 1soy h GLU 55 Ca -0.41 -0.05 -0.49 0.00 -1.00 0.00 0.00 59.36 57.42 1soy h GLU 55 Cb 1.19 -0.04 0.05 0.00 0.50 0.00 0.00 28.75 30.45 1soy h GLU 55 CO 0.76 0.35 0.38 -1.25 -1.00 0.00 0.00 179.01 178.24 1soy s PRO 56 N -5.45 3.46 0.22 2.33 0.04 -1.26 -4.85 135.00 129.50 1soy s PRO 56 Ca -0.14 1.24 0.00 0.00 0.04 0.00 0.00 61.00 62.15 1soy s PRO 56 Cb 0.07 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.55 1soy s PRO 56 CO 0.70 -0.70 0.00 1.28 0.04 0.00 0.00 177.00 178.32 1soy n LEU 57 N -1.73 -1.25 -2.10 -3.56 4.32 -1.26 -4.80 117.00 106.62 1soy n LEU 57 Ca 0.09 1.20 -0.19 0.00 -0.02 0.00 0.00 56.01 57.09 1soy n LEU 57 Cb 0.53 -0.62 -0.01 0.00 -1.62 0.00 0.00 43.42 41.70 1soy n LEU 57 CO 0.45 0.03 1.37 1.41 -1.22 0.00 0.00 177.39 179.43 1soy n HIS 58 N -1.25 1.40 -3.93 -1.77 8.25 -1.26 -4.91 115.22 111.75 1soy n HIS 58 Ca 0.00 -1.89 -0.10 0.00 -0.26 0.00 0.00 57.72 55.46 1soy n HIS 58 Cb 0.06 -1.14 -0.12 0.00 1.12 0.00 0.00 29.99 29.90 1soy n HIS 58 CO 0.00 0.00 0.00 1.14 0.64 0.00 0.00 176.34 178.12 1soy s GLN 59 N -1.52 0.17 0.20 -0.41 -2.07 -1.26 -4.66 119.66 110.10 1soy s GLN 59 Ca 0.43 -0.33 0.08 0.00 -1.82 0.00 0.00 55.36 53.71 1soy s GLN 59 Cb 0.29 0.06 -0.04 0.00 -1.09 0.00 0.00 33.01 32.23 1soy s GLN 59 CO -0.08 -0.03 -0.01 0.08 -1.32 0.00 0.00 175.29 173.93 1soy s VAL 60 N -0.79 3.58 0.11 3.63 1.01 -1.03 -4.32 120.40 122.58 1soy s VAL 60 Ca -0.09 -1.59 0.02 0.00 0.00 0.00 0.00 61.98 60.33 1soy s VAL 60 Cb -0.05 -2.83 -0.04 0.00 0.00 0.00 0.00 36.38 33.46 1soy s VAL 60 CO -0.01 -0.18 0.19 -1.66 0.00 0.00 0.00 175.10 173.45 1soy s TRP 61 N -1.88 3.38 -0.25 5.22 1.48 -0.94 -0.48 118.94 125.47 1soy s TRP 61 Ca 0.28 0.13 0.00 0.00 -1.06 0.00 0.00 56.10 55.45 1soy s TRP 61 Cb -0.08 -1.66 0.07 0.00 -1.16 0.00 0.00 33.47 30.63 1soy s TRP 61 CO 0.18 0.54 -0.00 -0.51 -4.06 0.00 0.00 176.95 173.10 1soy s LEU 62 N -2.81 2.44 0.06 -4.66 1.43 0.15 -4.17 118.68 111.12 1soy s LEU 62 Ca 0.33 -1.27 -0.09 0.00 -1.03 0.00 0.00 54.13 52.08 1soy s LEU 62 Cb -0.12 -1.05 -0.05 0.00 0.03 0.00 0.00 46.19 44.99 1soy s LEU 62 CO 0.26 -0.29 0.36 0.00 0.23 0.00 0.00 176.35 176.91 1soy s ALA 63 N 1.48 3.76 0.00 4.21 0.00 -0.35 -0.44 121.76 130.42 1soy s ALA 63 Ca -0.01 -0.44 0.00 0.00 0.00 0.00 0.00 51.96 51.51 1soy s ALA 63 Cb -0.18 -2.21 0.00 0.00 0.00 0.00 0.00 23.12 20.73 1soy s ALA 63 CO -0.10 0.59 0.00 0.25 0.00 0.00 0.00 175.76 176.51 1soy n THR 64 N 0.94 0.00 -0.08 0.00 -2.24 -1.26 -1.16 114.28 110.48 1soy n THR 64 Ca -0.09 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.60 1soy n THR 64 Cb 0.52 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.73 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 -1.87 -3.28 116.57 114.15 1soy h LYS 65 Ca 0.00 -0.05 -0.09 0.00 -2.81 0.00 0.00 60.65 57.70 1soy h LYS 65 Cb 0.00 -0.07 -0.01 0.00 -1.00 0.00 0.00 32.23 31.14 1soy h LYS 65 CO 0.00 0.37 -0.41 0.37 -2.81 0.00 0.00 179.45 176.97 1soy h GLN 66 N 0.32 0.00 0.00 1.90 4.15 -1.97 -3.47 115.11 116.04 1soy h GLN 66 Ca 0.10 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.52 1soy h GLN 66 Cb 0.10 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.79 1soy h GLN 66 CO -0.01 0.41 0.00 0.41 -1.93 0.00 0.00 178.83 177.70 1soy n GLY 67 N 0.97 2.09 0.00 2.39 0.00 -1.24 -5.12 105.19 104.28 1soy n GLY 67 Ca 0.02 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 3.89 3.20 -0.02 0.00 -1.26 -4.06 105.19 106.94 1soy n GLY 68 Ca 0.00 -1.67 -0.12 0.00 0.00 0.00 0.00 46.02 44.23 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 -2.21 1.04 0.27 1.61 2.02 0.41 -4.96 117.35 115.54 1soy s TYR 69 Ca 0.00 -0.96 0.10 0.00 -0.37 0.00 0.00 57.07 55.84 1soy s TYR 69 Cb 0.00 -0.59 -0.04 0.00 -0.40 0.00 0.00 41.96 40.92 1soy s TYR 69 CO 0.00 -0.17 -0.06 -3.38 -1.57 0.00 0.00 175.55 170.36 1soy s HIS 70 N -3.64 2.58 0.00 2.71 -3.43 -1.26 -0.68 115.29 111.58 1soy s HIS 70 Ca 0.17 -0.25 0.01 0.00 -0.80 0.00 0.00 55.06 54.20 1soy s HIS 70 Cb 0.06 -1.14 -0.01 0.00 -1.43 0.00 0.00 32.58 30.06 1soy s HIS 70 CO -0.01 0.64 -0.04 -0.59 -2.00 0.00 0.00 174.74 172.74 1soy s PHE 71 N -2.34 0.39 0.46 0.38 -0.12 0.37 -0.89 117.98 116.23 1soy s PHE 71 Ca 0.31 -0.13 0.03 0.00 -0.05 0.00 0.00 56.93 57.09 1soy s PHE 71 Cb -0.06 -0.25 -0.03 0.00 -0.63 0.00 0.00 43.02 42.05 1soy s PHE 71 CO 0.18 -0.02 0.02 -0.51 -0.05 0.00 0.00 175.22 174.84 1soy s ASP 72 N -0.31 3.81 -0.30 1.98 1.01 -0.45 -2.47 116.67 119.94 1soy s ASP 72 Ca -0.00 -1.57 -0.03 0.00 0.71 0.00 0.00 52.55 51.66 1soy s ASP 72 Cb -0.03 0.26 0.05 0.00 1.01 0.00 0.00 42.92 44.21 1soy s ASP 72 CO -0.00 -0.75 0.01 -0.22 0.21 0.00 0.00 175.17 174.42 1soy s LEU 73 N -3.78 3.93 0.12 1.23 2.96 -1.26 -0.18 118.68 121.69 1soy s LEU 73 Ca 0.17 -1.23 -0.14 0.00 -0.22 0.00 0.00 54.13 52.71 1soy s LEU 73 Cb 0.04 -1.74 -0.05 0.00 0.50 0.00 0.00 46.19 44.95 1soy s LEU 73 CO 0.09 -0.26 1.49 0.11 -1.32 0.00 0.00 176.35 176.45 1soy h LYS 74 N 8.04 0.76 0.00 1.98 1.79 -1.73 -3.49 116.57 123.92 1soy h LYS 74 Ca -0.22 -0.33 0.00 0.00 -2.18 0.00 0.00 60.65 57.92 1soy h LYS 74 Cb 1.07 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.70 1soy h LYS 74 CO 0.55 0.95 0.00 0.41 -1.08 0.00 0.00 179.45 180.27 1soy n GLY 75 N -0.05 -1.54 1.71 3.86 0.00 -1.26 -4.91 105.19 103.01 1soy n GLY 75 Ca -0.02 0.54 -0.14 0.00 0.00 0.00 0.00 46.02 46.40 1soy n GLY 75 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1soy n ASP 76 N 0.00 3.46 -3.53 1.61 2.03 -1.26 -4.74 116.55 114.12 1soy n ASP 76 Ca 0.00 -2.94 -0.00 0.00 0.52 0.00 0.00 54.79 52.37 1soy n ASP 76 Cb 0.00 -0.70 -0.05 0.00 -0.72 0.00 0.00 41.12 39.65 1soy n ASP 76 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1soy s GLU 77 N -1.95 0.35 0.01 -0.67 -1.05 -1.26 -5.13 118.70 109.00 1soy s GLU 77 Ca 0.34 0.74 -0.30 0.00 -0.15 0.00 0.00 54.97 55.60 1soy s GLU 77 Cb 0.28 0.29 -0.03 0.00 -0.44 0.00 0.00 34.13 34.23 1soy s GLU 77 CO 0.07 -0.10 0.96 -1.58 0.95 0.00 0.00 175.26 175.56 1soy s TRP 78 N 1.97 3.68 -0.00 4.83 0.52 -1.26 -1.83 118.94 126.84 1soy s TRP 78 Ca -0.06 1.68 0.06 0.00 0.02 0.00 0.00 56.10 57.81 1soy s TRP 78 Cb -0.05 -3.09 -0.02 0.00 -1.15 0.00 0.00 33.47 29.16 1soy s TRP 78 CO -0.16 0.03 -0.20 0.96 0.02 0.00 0.00 176.95 177.59 1soy s ILE 79 N 0.85 1.60 -0.21 2.03 -0.00 0.75 -0.97 121.20 125.25 1soy s ILE 79 Ca 0.50 -0.94 -0.28 0.00 -0.00 0.00 0.00 60.65 59.94 1soy s ILE 79 Cb -0.21 -1.35 0.00 0.00 -0.00 0.00 0.00 42.46 40.90 1soy s ILE 79 CO 0.28 0.39 0.96 0.00 -0.00 0.00 0.00 174.94 176.57 1soy n ASP 81 N 5.94 8.07 -3.15 0.00 2.03 -0.07 -3.65 116.55 125.72 1soy n ASP 81 Ca 0.09 -2.74 0.05 0.00 0.52 0.00 0.00 54.79 52.72 1soy n ASP 81 Cb 0.47 -1.48 -0.00 0.00 -0.72 0.00 0.00 41.12 39.39 1soy n ASP 81 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1soy s ARG 82 N 1.00 0.27 0.00 -0.67 6.06 -1.26 -4.66 118.95 119.68 1soy s ARG 82 Ca 0.65 0.29 0.00 0.00 -2.50 0.00 0.00 55.73 54.17 1soy s ARG 82 Cb 0.21 0.14 0.00 0.00 0.06 0.00 0.00 34.95 35.36 1soy s ARG 82 CO -0.07 -0.47 0.00 0.45 -2.50 0.00 0.00 175.30 172.71 1soy n SER 83 N 5.23 0.00 -3.28 -2.12 2.88 -1.26 -4.66 113.62 110.41 1soy n SER 83 Ca 0.06 0.00 -0.07 0.00 -1.33 0.00 0.00 58.87 57.53 1soy n SER 83 Cb 0.56 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.98 1soy n SER 83 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1soy s GLY 84 N 0.00 -0.68 -0.65 0.46 0.00 -1.26 -5.12 107.32 100.07 1soy s GLY 84 Ca 0.00 0.08 -0.26 0.00 0.00 0.00 0.00 44.72 44.54 1soy s GLY 84 CO 0.00 3.19 1.15 -1.83 0.00 0.00 0.00 173.10 175.60 1soy s GLU 85 N 2.22 3.29 -0.29 2.90 -1.05 -1.24 -4.63 118.70 119.91 1soy s GLU 85 Ca 0.12 -0.21 -0.15 0.00 -0.15 0.00 0.00 54.97 54.59 1soy s GLU 85 Cb -0.11 -4.12 0.13 0.00 -0.44 0.00 0.00 34.13 29.59 1soy s GLU 85 CO -0.20 -1.85 0.86 0.99 0.95 0.00 0.00 175.26 176.01 1soy s THR 86 N 4.94 -0.24 0.00 1.83 2.01 -1.26 -4.36 115.64 118.56 1soy s THR 86 Ca 0.34 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.34 1soy s THR 86 Cb -0.10 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.41 1soy s THR 86 CO 0.18 0.00 0.28 0.33 -0.69 0.00 0.00 174.62 174.72 1soy n PHE 87 N 4.35 0.00 0.26 4.92 7.35 -0.15 -2.04 117.46 132.16 1soy n PHE 87 Ca -0.16 0.00 0.10 0.00 -0.76 0.00 0.00 57.45 56.63 1soy n PHE 87 Cb 0.56 0.00 0.71 0.00 0.35 0.00 0.00 39.48 41.10 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 0.04 -5.13 -0.00 -1.98 -0.89 115.95 108.00 1soy h TRP 88 Ca 0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 58.89 58.74 1soy h TRP 88 Cb 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 29.16 29.17 1soy h TRP 88 CO 0.00 0.05 -0.59 0.22 -0.00 0.00 0.00 178.44 178.12 1soy h ASP 89 N 0.00 0.45 -0.19 -3.49 1.82 -1.98 -1.61 116.42 111.42 1soy h ASP 89 Ca -0.00 -0.83 -0.18 0.00 -0.39 0.00 0.00 57.03 55.63 1soy h ASP 89 Cb 0.11 -0.14 -0.00 0.00 0.68 0.00 0.00 39.33 39.98 1soy h ASP 89 CO 0.01 1.23 -0.56 0.25 -1.61 0.00 0.00 179.24 178.56 1soy h LEU 90 N -0.28 0.88 -0.71 2.28 5.85 -0.80 -2.30 115.31 120.22 1soy h LEU 90 Ca -0.09 -0.48 0.13 0.00 0.84 0.00 0.00 57.88 58.29 1soy h LEU 90 Cb 1.36 -0.25 -0.09 0.00 0.37 0.00 0.00 40.66 42.04 1soy h LEU 90 CO 0.11 1.25 0.26 0.25 -0.34 0.00 0.00 178.44 179.97 1soy h LEU 91 N 0.60 0.21 -0.40 2.25 5.85 -1.30 -1.52 115.31 121.00 1soy h LEU 91 Ca 0.01 0.11 0.05 0.00 0.84 0.00 0.00 57.88 58.89 1soy h LEU 91 Cb 1.15 0.10 -0.04 0.00 0.37 0.00 0.00 40.66 42.24 1soy h LEU 91 CO 0.12 0.08 0.15 -0.08 -0.34 0.00 0.00 178.44 178.37 1soy h GLU 92 N 0.40 0.31 -0.08 1.25 4.81 -1.10 -1.52 114.58 118.65 1soy h GLU 92 Ca 0.39 -0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.62 1soy h GLU 92 Cb 0.58 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.86 1soy h GLU 92 CO -0.40 0.21 -0.07 0.37 -0.73 0.00 0.00 179.01 178.38 1soy h GLN 93 N 0.32 -0.09 -0.30 1.92 4.15 -0.81 0.59 115.11 120.90 1soy h GLN 93 Ca 0.18 0.01 0.04 0.00 0.77 0.00 0.00 58.65 59.65 1soy h GLN 93 Cb 0.16 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 27.83 1soy h GLN 93 CO -0.18 -0.06 0.06 0.00 -1.93 0.00 0.00 178.83 176.72 1soy h ALA 94 N 0.98 0.31 -0.08 3.38 0.00 -1.25 -2.46 119.26 120.14 1soy h ALA 94 Ca 0.06 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1soy h ALA 94 Cb 0.17 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1soy h ALA 94 CO -0.14 -0.35 0.01 0.00 0.00 0.00 0.00 179.25 178.77 1soy h ALA 95 N 1.22 0.11 -0.59 0.00 0.00 -1.10 -2.51 119.26 116.39 1soy h ALA 95 Ca 0.14 -0.16 0.12 0.00 0.00 0.00 0.00 54.91 55.00 1soy h ALA 95 Cb 0.15 -0.03 -0.12 0.00 0.00 0.00 0.00 17.79 17.79 1soy h ALA 95 CO -0.18 -0.23 -0.22 1.15 0.00 0.00 0.00 179.25 179.77 1soy h THR 96 N -0.12 0.31 -0.13 0.00 2.02 -0.86 -0.13 112.91 113.99 1soy h THR 96 Ca 0.02 0.00 -0.19 0.00 0.77 0.00 0.00 66.41 67.01 1soy h THR 96 Cb 0.31 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.03 1soy h THR 96 CO 0.00 0.00 -0.71 0.06 0.37 0.00 0.00 175.52 175.25 1soy h GLN 97 N -0.07 0.58 -0.24 6.66 3.07 -1.44 -1.35 115.11 122.32 1soy h GLN 97 Ca 0.27 -0.45 -0.15 0.00 0.09 0.00 0.00 58.65 58.42 1soy h GLN 97 Cb 0.49 0.09 0.00 0.00 0.08 0.00 0.00 27.48 28.14 1soy h GLN 97 CO -0.64 1.07 -0.43 1.96 0.09 0.00 0.00 178.83 180.88 1soy h GLN 98 N 0.41 0.71 0.20 0.06 4.20 -1.12 -3.35 115.11 116.21 1soy h GLN 98 Ca -0.03 -0.45 -0.31 0.00 0.06 0.00 0.00 58.65 57.92 1soy h GLN 98 Cb 1.30 0.05 0.02 0.00 0.30 0.00 0.00 27.48 29.15 1soy h GLN 98 CO 0.13 1.07 -1.48 0.00 -0.67 0.00 0.00 178.83 177.88 1soy h ALA 99 N 0.63 0.01 -0.66 3.87 0.00 -1.12 -3.46 119.26 118.53 1soy h ALA 99 Ca 0.01 -0.97 0.00 0.00 0.00 0.00 0.00 54.91 53.95 1soy h ALA 99 Cb 1.03 0.31 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1soy h ALA 99 CO 0.10 0.78 0.00 0.41 0.00 0.00 0.00 179.25 180.54 1soy n GLY 100 N 1.77 0.84 3.61 0.00 0.00 -0.51 -5.00 105.19 105.89 1soy n GLY 100 Ca -0.21 -0.33 -0.10 0.00 0.00 0.00 0.00 46.02 45.39 1soy n GLY 100 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1soy s GLU 101 N -2.33 1.49 -1.06 1.61 2.56 -1.22 -5.07 118.70 114.68 1soy s GLU 101 Ca 0.00 -0.76 -0.22 0.00 0.00 0.00 0.00 54.97 53.99 1soy s GLU 101 Cb 0.00 0.58 0.02 0.00 2.00 0.00 0.00 34.13 36.73 1soy s GLU 101 CO 0.00 -0.66 1.66 0.99 -0.56 0.00 0.00 175.26 176.68 1soy s THR 102 N -3.84 3.82 -1.05 -1.70 2.01 -1.26 -4.18 115.64 109.44 1soy s THR 102 Ca 0.07 -0.91 -0.13 0.00 0.31 0.00 0.00 61.69 61.02 1soy s THR 102 Cb -0.03 -4.82 0.21 0.00 0.01 0.00 0.00 72.50 67.88 1soy s THR 102 CO -0.03 -1.66 1.13 -0.69 -0.69 0.00 0.00 174.62 172.68 1soy s VAL 103 N 6.47 5.45 0.45 3.82 1.01 -1.26 -4.99 120.40 131.35 1soy s VAL 103 Ca 0.55 -2.70 0.04 0.00 0.00 0.00 0.00 61.98 59.87 1soy s VAL 103 Cb -0.01 -4.69 0.01 0.00 0.00 0.00 0.00 36.38 31.70 1soy s VAL 103 CO -0.02 -1.32 0.63 -0.94 0.00 0.00 0.00 175.10 173.44 1soy s SER 104 N 2.30 5.63 -0.12 3.32 1.04 -1.26 -4.36 113.70 120.25 1soy s SER 104 Ca 0.31 -0.12 0.15 0.00 0.48 0.00 0.00 55.95 56.77 1soy s SER 104 Cb -0.07 -0.99 -0.21 0.00 0.10 0.00 0.00 66.02 64.84 1soy s SER 104 CO -0.06 -0.80 0.15 0.49 0.98 0.00 0.00 173.24 173.99 1soy n PHE 105 N -2.00 0.00 0.71 5.02 3.01 -1.26 -5.06 117.46 117.88 1soy n PHE 105 Ca 0.05 0.00 0.09 0.00 1.01 0.00 0.00 57.45 58.60 1soy n PHE 105 Cb 0.59 -0.66 0.07 0.00 -0.01 0.00 0.00 39.48 39.47 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31