#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 0.47 0.40 7.83 4.21 -1.98 0.10 115.58 126.62 1soy h ASN 2 Ca 0.00 -0.00 -0.02 0.00 1.21 0.00 0.00 56.30 57.49 1soy h ASN 2 Cb 0.00 -0.10 -0.00 0.00 -1.12 0.00 0.00 38.32 37.10 1soy h ASN 2 CO 0.00 0.34 -0.22 0.44 -1.29 0.00 0.00 177.43 176.70 1soy h ASP 3 N 0.58 -0.54 -0.54 5.81 5.19 -1.88 -2.00 116.42 123.03 1soy h ASP 3 Ca 0.18 0.03 0.04 0.00 -0.62 0.00 0.00 57.03 56.66 1soy h ASP 3 Cb -0.01 0.15 -0.04 0.00 0.18 0.00 0.00 39.33 39.61 1soy h ASP 3 CO -0.07 -0.36 0.30 -1.28 -3.12 0.00 0.00 179.24 174.70 1soy h SER 4 N -0.59 0.45 0.46 6.45 0.87 -1.93 -1.51 113.55 117.76 1soy h SER 4 Ca -0.05 0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.52 1soy h SER 4 Cb 0.47 -0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 62.33 1soy h SER 4 CO 0.07 0.31 -0.49 -0.08 -0.53 0.00 0.00 176.83 176.11 1soy h GLU 5 N 0.58 -0.92 0.00 2.24 4.81 -0.70 -1.02 114.58 119.57 1soy h GLU 5 Ca 0.23 0.06 -0.04 0.00 -0.13 0.00 0.00 59.36 59.49 1soy h GLU 5 Cb 0.10 0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 1soy h GLU 5 CO -0.14 -0.62 -0.19 0.35 -0.73 0.00 0.00 179.01 177.69 1soy h PHE 6 N -0.96 0.00 -0.28 0.92 3.57 -1.32 -1.86 116.94 117.01 1soy h PHE 6 Ca -0.06 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.41 1soy h PHE 6 Cb 0.84 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.57 1soy h PHE 6 CO -0.26 0.19 0.06 1.25 -2.23 0.00 0.00 178.31 177.32 1soy h HIS 7 N 0.00 0.48 -0.10 0.41 -0.00 -1.10 -0.06 115.15 114.78 1soy h HIS 7 Ca -0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 60.37 60.31 1soy h HIS 7 Cb 0.51 -0.13 -0.00 0.00 -0.00 0.00 0.00 27.41 27.78 1soy h HIS 7 CO 0.00 0.53 0.06 0.00 -0.00 0.00 0.00 177.93 178.52 1soy h ARG 8 N 0.29 0.14 -0.92 5.26 2.47 -0.83 -1.88 114.38 118.90 1soy h ARG 8 Ca 0.09 -0.02 0.07 0.00 -1.26 0.00 0.00 59.98 58.86 1soy h ARG 8 Cb 0.30 -0.03 -0.06 0.00 -1.65 0.00 0.00 29.97 28.53 1soy h ARG 8 CO 0.00 0.17 0.58 -0.07 0.56 0.00 0.00 179.97 181.22 1soy h LEU 9 N 0.07 0.92 0.27 3.04 3.38 -1.35 -2.23 115.31 119.40 1soy h LEU 9 Ca 0.04 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1soy h LEU 9 Cb 0.07 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1soy h LEU 9 CO -0.01 0.58 -0.17 0.00 0.09 0.00 0.00 178.44 178.93 1soy h ALA 10 N 1.43 -0.42 -0.86 1.53 0.00 -0.78 -0.98 119.26 119.19 1soy h ALA 10 Ca 0.40 -0.08 0.08 0.00 0.00 0.00 0.00 54.91 55.32 1soy h ALA 10 Cb 0.18 0.22 -0.07 0.00 0.00 0.00 0.00 17.79 18.13 1soy h ALA 10 CO -0.18 -0.75 0.52 -0.44 0.00 0.00 0.00 179.25 178.40 1soy h ASP 11 N -0.43 0.78 0.09 0.00 3.32 -1.15 0.14 116.42 119.18 1soy h ASP 11 Ca -0.02 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.06 1soy h ASP 11 Cb 0.37 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.79 1soy h ASP 11 CO 0.02 0.47 -0.04 1.56 -1.72 0.00 0.00 179.24 179.52 1soy h GLN 12 N 0.90 -0.12 -0.33 3.56 1.08 -1.24 -2.05 115.11 116.91 1soy h GLN 12 Ca 0.40 0.01 -0.17 0.00 -1.45 0.00 0.00 58.65 57.43 1soy h GLN 12 Cb 0.29 0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 27.74 1soy h GLN 12 CO -0.21 0.05 -0.47 1.37 -0.95 0.00 0.00 178.83 178.62 1soy h LEU 13 N -0.27 0.97 -0.46 1.46 8.10 -0.89 -1.67 115.31 122.54 1soy h LEU 13 Ca -0.01 -0.49 0.09 0.00 0.11 0.00 0.00 57.88 57.58 1soy h LEU 13 Cb 0.23 -0.28 -0.09 0.00 -0.44 0.00 0.00 40.66 40.09 1soy h LEU 13 CO 0.02 1.28 -0.11 -0.50 -4.11 0.00 0.00 178.44 175.03 1soy h TRP 14 N 0.70 -0.23 -0.22 0.17 -0.00 -0.79 0.22 115.95 115.81 1soy h TRP 14 Ca 0.04 0.04 -0.01 0.00 -0.00 0.00 0.00 58.89 58.96 1soy h TRP 14 Cb 1.07 0.17 -0.01 0.00 -0.00 0.00 0.00 29.16 30.40 1soy h TRP 14 CO 0.07 -0.19 0.10 1.25 -0.00 0.00 0.00 178.44 179.67 1soy h LEU 15 N 0.01 0.29 0.02 -4.49 5.85 -1.27 -1.67 115.31 114.05 1soy h LEU 15 Ca 0.22 -0.13 -0.00 0.00 0.84 0.00 0.00 57.88 58.81 1soy h LEU 15 Cb 0.34 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.30 1soy h LEU 15 CO -0.47 0.34 -0.01 0.74 -0.34 0.00 0.00 178.44 178.69 1soy h THR 16 N 0.22 1.15 -0.32 1.05 2.02 -0.97 0.74 112.91 116.81 1soy h THR 16 Ca 0.07 -0.55 0.06 0.00 0.77 0.00 0.00 66.41 66.76 1soy h THR 16 Cb 0.13 1.52 -0.05 0.00 -1.74 0.00 0.00 68.15 68.00 1soy h THR 16 CO -0.01 0.14 -0.02 0.40 0.37 0.00 0.00 175.52 176.40 1soy h ILE 17 N -0.27 0.74 -0.30 3.11 2.04 -1.04 -0.79 117.51 121.01 1soy h ILE 17 Ca -0.00 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.85 1soy h ILE 17 Cb 0.25 0.67 -0.02 0.00 -0.74 0.00 0.00 36.82 36.99 1soy h ILE 17 CO 0.01 0.01 0.18 -0.08 0.00 0.00 0.00 178.15 178.26 1soy h GLU 18 N 0.06 0.35 -0.96 2.37 4.81 -1.17 -2.21 114.58 117.84 1soy h GLU 18 Ca 0.15 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.44 1soy h GLU 18 Cb 0.21 -0.08 -0.07 0.00 0.63 0.00 0.00 28.75 29.45 1soy h GLU 18 CO -0.28 0.23 0.60 1.49 -0.73 0.00 0.00 179.01 180.33 1soy h GLU 19 N 0.36 1.03 -0.01 1.92 4.81 -0.70 0.22 114.58 122.21 1soy h GLU 19 Ca 0.12 -0.06 0.01 0.00 -0.13 0.00 0.00 59.36 59.30 1soy h GLU 19 Cb -0.00 -0.23 -0.02 0.00 0.63 0.00 0.00 28.75 29.12 1soy h GLU 19 CO -0.05 0.68 -0.08 -0.09 -0.73 0.00 0.00 179.01 178.74 1soy h ARG 20 N 1.06 -0.12 -0.06 1.92 9.65 -0.73 -1.63 114.38 124.47 1soy h ARG 20 Ca 0.43 0.01 -0.06 0.00 -1.10 0.00 0.00 59.98 59.26 1soy h ARG 20 Cb 0.25 0.03 0.00 0.00 -1.39 0.00 0.00 29.97 28.86 1soy h ARG 20 CO -0.20 -0.08 -0.20 -0.07 2.80 0.00 0.00 179.97 182.22 1soy h LEU 21 N -0.13 0.28 -0.01 3.80 -0.00 -0.81 -3.11 115.31 115.33 1soy h LEU 21 Ca 0.03 -0.62 -0.02 0.00 -0.00 0.00 0.00 57.88 57.27 1soy h LEU 21 Cb 0.17 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 40.75 1soy h LEU 21 CO -0.08 0.85 -0.07 -0.78 -0.00 0.00 0.00 178.44 178.35 1soy h ASP 22 N -0.29 0.08 0.22 -0.43 3.58 -0.67 -3.39 116.42 115.52 1soy h ASP 22 Ca -0.01 -0.72 -0.35 0.00 0.42 0.00 0.00 57.03 56.38 1soy h ASP 22 Cb 0.83 -0.02 0.01 0.00 1.72 0.00 0.00 39.33 41.87 1soy h ASP 22 CO 0.04 0.78 -1.70 -0.78 -2.88 0.00 0.00 179.24 174.71 1soy h ASP 23 N -0.62 0.65 -3.27 2.28 3.58 -1.46 -3.41 116.42 114.17 1soy h ASP 23 Ca -0.01 -0.91 -0.60 0.00 0.42 0.00 0.00 57.03 55.92 1soy h ASP 23 Cb 0.79 -0.21 -0.12 0.00 1.72 0.00 0.00 39.33 41.51 1soy h ASP 23 CO 0.02 1.76 0.60 0.86 -2.88 0.00 0.00 179.24 179.60 1soy s TRP 24 N -2.58 2.80 0.20 0.28 -0.11 -1.17 -5.01 118.94 113.35 1soy s TRP 24 Ca -0.14 0.08 -0.03 0.00 1.22 0.00 0.00 56.10 57.22 1soy s TRP 24 Cb 0.05 -4.09 0.05 0.00 -1.50 0.00 0.00 33.47 27.98 1soy s TRP 24 CO 0.87 -1.33 0.27 -3.47 -4.62 0.00 0.00 176.95 168.68 1soy n ASP 25 N 7.49 0.04 -1.23 5.86 -0.08 -1.26 -4.67 116.55 122.69 1soy n ASP 25 Ca 0.03 -1.11 -0.00 0.00 -1.51 0.00 0.00 54.79 52.19 1soy n ASP 25 Cb 0.48 -0.21 0.00 0.00 2.34 0.00 0.00 41.12 43.73 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 3.20 1.39 0.14 0.27 0.00 -1.26 -5.04 105.19 103.89 1soy n GLY 26 Ca 0.03 -0.97 -0.22 0.00 0.00 0.00 0.00 46.02 44.86 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 0.21 0.66 -4.16 1.61 3.58 -2.04 -3.46 116.42 112.82 1soy h ASP 27 Ca -0.03 -0.85 -0.50 0.00 0.42 0.00 0.00 57.03 56.06 1soy h ASP 27 Cb 0.13 -0.21 0.05 0.00 1.72 0.00 0.00 39.33 41.02 1soy h ASP 27 CO 0.04 1.70 0.34 -0.44 -2.88 0.00 0.00 179.24 178.00 1soy s SER 28 N -7.34 6.19 1.00 2.28 0.01 -1.26 -5.09 113.70 109.48 1soy s SER 28 Ca -0.12 1.27 -0.16 0.00 1.31 0.00 0.00 55.95 58.25 1soy s SER 28 Cb 0.05 -2.37 0.20 0.00 0.21 0.00 0.00 66.02 64.11 1soy s SER 28 CO 0.89 -0.83 1.23 -0.62 0.41 0.00 0.00 173.24 174.32 1soy s ASP 29 N -4.17 2.76 -0.30 2.44 -1.08 -1.26 -4.96 116.67 110.10 1soy s ASP 29 Ca 0.53 0.52 -0.06 0.00 -0.52 0.00 0.00 52.55 53.03 1soy s ASP 29 Cb -0.11 -0.75 0.16 0.00 -1.46 0.00 0.00 42.92 40.76 1soy s ASP 29 CO 0.51 -2.98 0.62 -0.51 0.52 0.00 0.00 175.17 173.34 1soy s ILE 30 N -3.54 -0.99 -0.30 4.11 1.10 -1.26 -4.01 121.20 116.31 1soy s ILE 30 Ca 0.70 0.00 0.02 0.00 -0.51 0.00 0.00 60.65 60.86 1soy s ILE 30 Cb -0.08 -0.99 0.09 0.00 0.15 0.00 0.00 42.46 41.63 1soy s ILE 30 CO 0.53 -0.00 0.04 -1.81 -2.11 0.00 0.00 174.94 171.59 1soy s ASP 31 N 2.87 4.30 -0.20 4.50 1.01 0.00 -5.02 116.67 124.13 1soy s ASP 31 Ca 0.07 -1.73 -0.16 0.00 0.71 0.00 0.00 52.55 51.44 1soy s ASP 31 Cb -0.13 -1.27 -0.04 0.00 1.01 0.00 0.00 42.92 42.49 1soy s ASP 31 CO -0.20 -0.35 0.41 0.00 0.21 0.00 0.00 175.17 175.24 1soy s GLU 33 N 1.34 4.32 -0.42 0.00 0.41 0.63 -4.94 118.70 120.04 1soy s GLU 33 Ca 0.19 0.59 -0.10 0.00 -0.41 0.00 0.00 54.97 55.24 1soy s GLU 33 Cb -0.15 -3.40 0.07 0.00 -1.78 0.00 0.00 34.13 28.87 1soy s GLU 33 CO 0.08 0.23 0.27 0.42 -0.49 0.00 0.00 175.26 175.77 1soy s ILE 34 N 0.33 4.40 -0.46 -1.63 -1.09 -1.26 -2.17 121.20 119.32 1soy s ILE 34 Ca 0.29 -1.27 0.09 0.00 -2.23 0.00 0.00 60.65 57.52 1soy s ILE 34 Cb -0.16 -3.65 0.31 0.00 -1.58 0.00 0.00 42.46 37.38 1soy s ILE 34 CO 0.13 -0.47 0.73 -3.20 -1.23 0.00 0.00 174.94 170.90 1soy n ASN 35 N 4.96 1.88 -3.54 3.58 5.15 -0.63 -5.04 115.26 121.63 1soy n ASN 35 Ca -0.11 -3.14 -0.21 0.00 -0.60 0.00 0.00 54.58 50.52 1soy n ASN 35 Cb 0.43 -0.62 0.00 0.00 -0.53 0.00 0.00 39.78 39.07 1soy n ASN 35 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1soy n GLY 36 N 0.52 -0.80 0.00 8.20 0.00 -1.26 -1.62 105.19 110.22 1soy n GLY 36 Ca 0.26 0.36 0.00 0.00 0.00 0.00 0.00 46.02 46.64 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 -1.39 2.15 3.57 -0.02 0.00 -1.26 -5.07 105.19 103.17 1soy n GLY 37 Ca -0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.06 3.83 -0.10 1.61 1.01 -0.64 -3.77 120.40 120.28 1soy s VAL 38 Ca 0.00 -0.42 0.04 0.00 0.00 0.00 0.00 61.98 61.60 1soy s VAL 38 Cb 0.00 -2.60 -0.00 0.00 0.00 0.00 0.00 36.38 33.78 1soy s VAL 38 CO 0.00 0.57 -0.23 -0.76 0.00 0.00 0.00 175.10 174.68 1soy s LEU 39 N -0.50 2.14 -0.18 3.92 1.43 0.22 -1.60 118.68 124.11 1soy s LEU 39 Ca 0.08 -0.55 0.01 0.00 -1.03 0.00 0.00 54.13 52.64 1soy s LEU 39 Cb -0.12 -1.43 0.03 0.00 0.03 0.00 0.00 46.19 44.70 1soy s LEU 39 CO 0.02 0.16 -0.15 0.42 0.23 0.00 0.00 176.35 177.03 1soy s THR 40 N 0.36 1.76 -0.19 5.49 -4.23 -0.92 -1.30 115.64 116.61 1soy s THR 40 Ca -0.18 -0.86 -0.13 0.00 -1.18 0.00 0.00 61.69 59.34 1soy s THR 40 Cb -0.18 -1.69 -0.05 0.00 1.34 0.00 0.00 72.50 71.93 1soy s THR 40 CO 0.08 0.38 0.25 -0.63 -0.54 0.00 0.00 174.62 174.17 1soy s ILE 41 N 1.39 5.32 -0.10 2.99 1.01 -0.65 -0.27 121.20 130.89 1soy s ILE 41 Ca 0.03 0.44 0.00 0.00 0.00 0.00 0.00 60.65 61.12 1soy s ILE 41 Cb -0.14 -3.59 0.02 0.00 0.01 0.00 0.00 42.46 38.76 1soy s ILE 41 CO -0.10 0.37 -0.08 0.42 0.00 0.00 0.00 174.94 175.54 1soy s THR 42 N 0.69 1.02 0.38 2.92 -4.23 -0.32 -1.81 115.64 114.29 1soy s THR 42 Ca 0.14 -0.31 0.08 0.00 -1.18 0.00 0.00 61.69 60.41 1soy s THR 42 Cb -0.13 -1.02 -0.07 0.00 1.34 0.00 0.00 72.50 72.62 1soy s THR 42 CO 0.03 0.36 -0.03 0.72 -0.54 0.00 0.00 174.62 175.16 1soy s PHE 43 N 1.49 2.43 0.39 3.99 -0.12 -1.26 -0.82 117.98 124.08 1soy s PHE 43 Ca 0.01 -0.61 0.14 0.00 -0.05 0.00 0.00 56.93 56.42 1soy s PHE 43 Cb -0.13 -1.57 0.98 0.00 -0.63 0.00 0.00 43.02 41.66 1soy s PHE 43 CO -0.06 0.48 1.85 0.93 -0.05 0.00 0.00 175.22 178.38 1soy h GLU 44 N 1.90 0.50 0.00 1.99 5.08 -1.93 -1.48 114.58 120.64 1soy h GLU 44 Ca -0.43 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 1soy h GLU 44 Cb 1.24 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.38 1soy h GLU 44 CO 0.76 0.33 0.00 0.09 -1.00 0.00 0.00 179.01 179.19 1soy n ASN 45 N -4.56 0.00 -0.40 1.42 3.02 -1.26 -4.86 115.26 108.62 1soy n ASN 45 Ca 0.19 -0.00 -0.05 0.00 -0.03 0.00 0.00 54.58 54.69 1soy n ASN 45 Cb 0.63 -0.21 -0.02 0.00 -0.61 0.00 0.00 39.78 39.57 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 -0.31 0.60 0.11 7.41 0.00 -0.56 -4.92 105.19 107.52 1soy n GLY 46 Ca 0.06 -0.81 -0.15 0.00 0.00 0.00 0.00 46.02 45.12 1soy n GLY 46 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1soy h SER 47 N 0.00 0.28 -3.40 1.61 0.02 -1.84 -3.50 113.55 106.71 1soy h SER 47 Ca -0.10 -0.67 0.00 0.00 -0.84 0.00 0.00 61.79 60.18 1soy h SER 47 Cb 0.50 -0.08 -0.01 0.00 0.14 0.00 0.00 62.40 62.95 1soy h SER 47 CO 0.14 0.91 -0.26 0.29 -1.14 0.00 0.00 176.83 176.77 1soy n LYS 48 N -4.52 -1.15 -3.98 3.45 5.02 -1.26 -4.87 118.16 110.85 1soy n LYS 48 Ca -0.09 1.23 -0.36 0.00 -2.02 0.00 0.00 58.31 57.07 1soy n LYS 48 Cb 0.46 -1.57 -0.08 0.00 -0.02 0.00 0.00 35.03 33.82 1soy n LYS 48 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1soy s ILE 49 N -0.14 5.10 -0.28 -0.18 -1.09 -0.75 -4.59 121.20 119.28 1soy s ILE 49 Ca -0.02 0.06 0.01 0.00 -2.23 0.00 0.00 60.65 58.48 1soy s ILE 49 Cb 0.00 -3.24 0.08 0.00 -1.58 0.00 0.00 42.46 37.72 1soy s ILE 49 CO 0.04 0.55 0.01 -0.63 -1.23 0.00 0.00 174.94 173.69 1soy s ILE 50 N -0.48 1.51 -0.08 2.92 -1.09 -0.15 -1.63 121.20 122.19 1soy s ILE 50 Ca 0.11 -1.50 0.02 0.00 -2.23 0.00 0.00 60.65 57.05 1soy s ILE 50 Cb -0.12 -1.95 0.01 0.00 -1.58 0.00 0.00 42.46 38.83 1soy s ILE 50 CO 0.02 -0.36 -0.14 -0.63 -1.23 0.00 0.00 174.94 172.60 1soy s ILE 51 N 1.35 1.33 0.25 2.92 1.01 -0.42 -0.60 121.20 127.04 1soy s ILE 51 Ca 0.02 -0.57 -0.22 0.00 0.00 0.00 0.00 60.65 59.88 1soy s ILE 51 Cb -0.18 -1.21 0.03 0.00 0.01 0.00 0.00 42.46 41.11 1soy s ILE 51 CO -0.11 0.40 0.79 0.21 0.00 0.00 0.00 174.94 176.23 1soy s ASN 52 N 0.77 -0.21 -0.23 3.58 2.47 -1.09 -0.61 114.94 119.61 1soy s ASN 52 Ca -0.12 -0.60 -0.19 0.00 0.42 0.00 0.00 52.86 52.37 1soy s ASN 52 Cb -0.16 0.67 0.06 0.00 -1.45 0.00 0.00 41.25 40.38 1soy s ASN 52 CO 0.02 -1.25 0.59 -0.60 -3.72 0.00 0.00 177.10 172.14 1soy s ARG 53 N -3.60 0.67 -0.48 0.43 3.00 -1.25 -0.33 118.95 117.40 1soy s ARG 53 Ca 0.12 0.87 -0.16 0.00 -1.00 0.00 0.00 55.73 55.56 1soy s ARG 53 Cb -0.05 0.29 0.07 0.00 0.00 0.00 0.00 34.95 35.26 1soy s ARG 53 CO 0.06 -0.10 0.42 -0.65 0.00 0.00 0.00 175.30 175.04 1soy s GLN 54 N 0.56 3.00 0.02 5.12 -1.52 -1.14 -5.02 119.66 120.68 1soy s GLN 54 Ca -0.02 -1.30 -0.25 0.00 -1.95 0.00 0.00 55.36 51.84 1soy s GLN 54 Cb -0.05 -4.13 -0.17 0.00 -0.22 0.00 0.00 33.01 28.44 1soy s GLN 54 CO -0.03 -1.05 1.38 1.49 -0.25 0.00 0.00 175.29 176.83 1soy h GLU 55 N 8.78 -0.23 0.00 2.91 4.81 -1.97 -3.12 114.58 125.75 1soy h GLU 55 Ca -0.28 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 58.95 1soy h GLU 55 Cb 1.11 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.54 1soy h GLU 55 CO 0.89 0.06 -0.04 -1.35 -0.73 0.00 0.00 179.01 177.83 1soy h PRO 56 N -0.52 0.00 0.00 0.92 0.11 -1.91 -2.93 132.00 127.67 1soy h PRO 56 Ca -0.02 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 66.00 1soy h PRO 56 Cb 0.40 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.50 1soy h PRO 56 CO 0.04 0.04 -0.41 -0.07 -0.21 0.00 0.00 178.00 177.39 1soy h LEU 57 N 0.00 0.00 0.05 2.35 3.38 -1.92 -3.46 115.31 115.70 1soy h LEU 57 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1soy h LEU 57 Cb 0.46 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.21 1soy h LEU 57 CO 0.01 0.41 -0.02 1.41 0.09 0.00 0.00 178.44 180.34 1soy n HIS 58 N -3.40 -0.03 -5.24 1.13 8.25 -1.11 -5.07 115.22 109.75 1soy n HIS 58 Ca 0.01 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.15 1soy n HIS 58 Cb 0.59 -1.09 -0.17 0.00 1.12 0.00 0.00 29.99 30.44 1soy n HIS 58 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 1soy s GLN 59 N -4.07 2.80 0.27 -0.41 -0.21 -1.24 -4.73 119.66 112.07 1soy s GLN 59 Ca 0.00 -0.89 -0.09 0.00 0.02 0.00 0.00 55.36 54.40 1soy s GLN 59 Cb -0.00 -2.23 -0.07 0.00 1.00 0.00 0.00 33.01 31.71 1soy s GLN 59 CO 0.00 0.28 0.58 0.08 -2.12 0.00 0.00 175.29 174.11 1soy s VAL 60 N 0.09 4.93 0.03 1.09 1.01 -1.11 -2.88 120.40 123.56 1soy s VAL 60 Ca -0.11 0.41 0.04 0.00 0.00 0.00 0.00 61.98 62.32 1soy s VAL 60 Cb -0.16 -3.65 -0.04 0.00 0.00 0.00 0.00 36.38 32.53 1soy s VAL 60 CO 0.06 -0.18 -0.07 -1.66 0.00 0.00 0.00 175.10 173.25 1soy s TRP 61 N -1.94 2.85 -0.16 5.22 1.48 0.55 -0.52 118.94 126.42 1soy s TRP 61 Ca 0.47 -0.07 -0.04 0.00 -1.06 0.00 0.00 56.10 55.40 1soy s TRP 61 Cb -0.11 -1.57 0.06 0.00 -1.16 0.00 0.00 33.47 30.69 1soy s TRP 61 CO 0.24 0.38 0.07 -0.48 -4.06 0.00 0.00 176.95 173.10 1soy s LEU 62 N -1.62 0.59 -0.04 -4.66 2.34 0.38 -2.68 118.68 113.00 1soy s LEU 62 Ca 0.18 -0.60 -0.03 0.00 0.06 0.00 0.00 54.13 53.75 1soy s LEU 62 Cb -0.11 -0.35 -0.04 0.00 -0.56 0.00 0.00 46.19 45.13 1soy s LEU 62 CO 0.09 -0.32 0.13 0.00 -1.06 0.00 0.00 176.35 175.20 1soy s ALA 63 N 2.05 3.80 0.00 1.48 0.00 0.23 -1.46 121.76 127.86 1soy s ALA 63 Ca 0.01 -0.76 0.00 0.00 0.00 0.00 0.00 51.96 51.21 1soy s ALA 63 Cb -0.16 -1.80 0.00 0.00 0.00 0.00 0.00 23.12 21.16 1soy s ALA 63 CO -0.08 0.69 0.00 0.25 0.00 0.00 0.00 175.76 176.62 1soy n THR 64 N 1.33 0.00 -0.16 0.00 -2.24 -1.26 -0.98 114.28 110.97 1soy n THR 64 Ca -0.14 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.54 1soy n THR 64 Cb 0.53 0.00 -0.00 0.00 -2.10 0.00 0.00 70.33 68.76 1soy n THR 64 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1soy h LYS 65 N 0.00 0.75 0.00 -0.78 1.79 -1.89 -3.35 116.57 113.09 1soy h LYS 65 Ca 0.00 -0.20 -0.11 0.00 -2.18 0.00 0.00 60.65 58.16 1soy h LYS 65 Cb 0.00 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 30.55 1soy h LYS 65 CO 0.00 0.77 -0.53 1.96 -1.08 0.00 0.00 179.45 180.56 1soy h GLN 66 N 0.62 0.00 0.00 3.15 7.50 -1.97 -3.47 115.11 120.93 1soy h GLN 66 Ca 0.14 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.29 1soy h GLN 66 Cb 0.38 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.91 1soy h GLN 66 CO 0.01 0.53 0.00 0.41 -1.50 0.00 0.00 178.83 178.28 1soy n GLY 67 N 1.13 1.33 0.00 3.46 0.00 -1.26 -5.11 105.19 104.73 1soy n GLY 67 Ca 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 3.50 3.59 -0.02 0.00 -1.26 -4.51 105.19 106.48 1soy n GLY 68 Ca 0.00 -1.10 -0.27 0.00 0.00 0.00 0.00 46.02 44.65 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 2.29 0.27 1.61 2.02 -0.54 -4.91 117.35 118.10 1soy s TYR 69 Ca 0.00 -0.79 0.10 0.00 -0.37 0.00 0.00 57.07 56.00 1soy s TYR 69 Cb 0.00 -1.62 -0.05 0.00 -0.40 0.00 0.00 41.96 39.89 1soy s TYR 69 CO 0.00 0.29 -0.14 -3.38 -1.57 0.00 0.00 175.55 170.75 1soy s HIS 70 N -2.89 2.11 -0.04 2.71 -3.43 -1.26 -0.47 115.29 112.02 1soy s HIS 70 Ca 0.32 -0.48 -0.01 0.00 -0.80 0.00 0.00 55.06 54.08 1soy s HIS 70 Cb 0.09 -1.04 0.03 0.00 -1.43 0.00 0.00 32.58 30.23 1soy s HIS 70 CO 0.16 0.53 0.05 0.12 -2.00 0.00 0.00 174.74 173.60 1soy s PHE 71 N -2.73 0.13 0.07 0.38 5.36 0.32 0.04 117.98 121.56 1soy s PHE 71 Ca 0.29 0.18 0.06 0.00 -0.96 0.00 0.00 56.93 56.49 1soy s PHE 71 Cb -0.01 -0.47 -0.03 0.00 -0.34 0.00 0.00 43.02 42.17 1soy s PHE 71 CO 0.13 -0.18 -0.16 -0.51 -1.46 0.00 0.00 175.22 173.04 1soy s ASP 72 N 1.90 1.88 -0.36 6.13 1.01 -0.66 -2.74 116.67 123.82 1soy s ASP 72 Ca 0.02 -0.59 -0.25 0.00 0.71 0.00 0.00 52.55 52.43 1soy s ASP 72 Cb -0.12 -0.09 0.01 0.00 1.01 0.00 0.00 42.92 43.73 1soy s ASP 72 CO -0.03 -0.02 0.91 -0.22 0.21 0.00 0.00 175.17 176.02 1soy s LEU 73 N -1.62 4.02 -0.19 1.23 1.98 -1.26 -0.16 118.68 122.68 1soy s LEU 73 Ca 0.01 0.58 -0.18 0.00 -2.89 0.00 0.00 54.13 51.65 1soy s LEU 73 Cb -0.09 -3.23 -0.15 0.00 0.66 0.00 0.00 46.19 43.37 1soy s LEU 73 CO 0.02 -0.83 0.13 0.50 -1.89 0.00 0.00 176.35 174.29 1soy h LYS 74 N 8.43 0.00 0.00 1.98 3.64 -1.86 -3.48 116.57 125.29 1soy h LYS 74 Ca -0.23 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1soy h LYS 74 Cb 1.08 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.90 1soy h LYS 74 CO 0.97 0.74 0.00 0.41 -2.27 0.00 0.00 179.45 179.30 1soy n GLY 75 N 1.49 -1.99 0.37 5.01 0.00 -1.26 -4.97 105.19 103.84 1soy n GLY 75 Ca -0.25 0.60 0.12 0.00 0.00 0.00 0.00 46.02 46.49 1soy n GLY 75 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1soy n ASP 76 N -1.05 1.56 -3.51 1.61 8.00 -1.26 -4.91 116.55 116.99 1soy n ASP 76 Ca 0.00 -1.22 -0.11 0.00 0.71 0.00 0.00 54.79 54.16 1soy n ASP 76 Cb 0.00 0.37 -0.02 0.00 -0.02 0.00 0.00 41.12 41.44 1soy n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1soy s GLU 77 N -2.52 1.31 0.02 -1.24 2.02 -1.26 -5.15 118.70 111.88 1soy s GLU 77 Ca 0.20 -0.57 -0.12 0.00 0.02 0.00 0.00 54.97 54.50 1soy s GLU 77 Cb 0.18 0.57 -0.06 0.00 0.10 0.00 0.00 34.13 34.93 1soy s GLU 77 CO 0.57 -0.57 0.37 -1.58 0.02 0.00 0.00 175.26 174.07 1soy s TRP 78 N -3.78 3.66 0.18 1.61 0.52 -1.26 -2.72 118.94 117.13 1soy s TRP 78 Ca 0.03 0.85 -0.07 0.00 0.02 0.00 0.00 56.10 56.93 1soy s TRP 78 Cb -0.01 -2.19 -0.06 0.00 -1.15 0.00 0.00 33.47 30.05 1soy s TRP 78 CO -0.10 0.60 0.44 0.96 0.02 0.00 0.00 176.95 178.87 1soy s ILE 79 N -1.21 5.08 -0.36 2.03 -4.36 0.77 -0.56 121.20 122.59 1soy s ILE 79 Ca 0.27 0.21 -0.22 0.00 -0.26 0.00 0.00 60.65 60.64 1soy s ILE 79 Cb -0.15 -3.62 0.01 0.00 1.25 0.00 0.00 42.46 39.95 1soy s ILE 79 CO 0.14 -0.00 0.73 0.00 0.24 0.00 0.00 174.94 176.06 1soy h ASP 81 N 8.48 -0.56 0.10 0.00 3.58 -0.68 0.18 116.42 127.53 1soy h ASP 81 Ca -0.25 -0.02 0.01 0.00 0.42 0.00 0.00 57.03 57.19 1soy h ASP 81 Cb 1.10 0.14 -0.04 0.00 1.72 0.00 0.00 39.33 42.25 1soy h ASP 81 CO 0.89 -0.34 -0.46 -0.09 -2.88 0.00 0.00 179.24 176.35 1soy h ARG 82 N -0.73 -0.63 0.04 0.28 1.12 -1.94 -2.83 114.38 109.69 1soy h ARG 82 Ca -0.07 0.04 -0.27 0.00 -1.11 0.00 0.00 59.98 58.58 1soy h ARG 82 Cb 0.54 0.14 -0.03 0.00 -0.01 0.00 0.00 29.97 30.61 1soy h ARG 82 CO 0.11 -0.42 -1.42 0.77 -3.11 0.00 0.00 179.97 175.89 1soy h SER 83 N -0.66 0.13 -0.37 -3.80 0.02 -1.94 -3.49 113.55 103.43 1soy h SER 83 Ca -0.01 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.76 1soy h SER 83 Cb 0.66 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.16 1soy h SER 83 CO -0.25 1.15 0.00 0.61 -1.14 0.00 0.00 176.83 177.20 1soy n GLY 84 N 1.53 0.54 0.00 -3.77 0.00 -0.87 -5.13 105.19 97.48 1soy n GLY 84 Ca -0.11 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.06 0.00 -4.02 1.61 -0.58 -0.00 -4.94 120.64 112.65 1soy n GLU 85 Ca 0.00 0.00 -0.13 0.00 -0.42 0.00 0.00 57.16 56.61 1soy n GLU 85 Cb 0.00 0.00 -0.13 0.00 -0.57 0.00 0.00 31.44 30.74 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1soy s THR 86 N -1.33 0.24 0.00 2.62 2.01 -1.26 -0.42 115.64 117.50 1soy s THR 86 Ca 0.00 -0.36 0.00 0.00 0.31 0.00 0.00 61.69 61.64 1soy s THR 86 Cb 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 72.50 72.26 1soy s THR 86 CO 0.00 -0.08 0.00 0.33 -0.69 0.00 0.00 174.62 174.18 1soy n PHE 87 N 2.60 0.00 0.15 4.92 7.35 0.28 -1.14 117.46 131.61 1soy n PHE 87 Ca -0.15 0.00 0.02 0.00 -0.76 0.00 0.00 57.45 56.56 1soy n PHE 87 Cb 0.58 0.00 0.15 0.00 0.35 0.00 0.00 39.48 40.56 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 0.06 -5.13 4.06 -1.95 -2.00 115.95 110.99 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 0.53 -0.03 -0.44 -3.56 0.00 0.00 178.44 174.93 1soy h ASP 89 N 0.00 -0.08 -0.30 -3.49 5.19 -1.97 0.23 116.42 116.00 1soy h ASP 89 Ca -0.01 0.00 -0.09 0.00 -0.62 0.00 0.00 57.03 56.32 1soy h ASP 89 Cb 1.21 0.02 -0.01 0.00 0.18 0.00 0.00 39.33 40.74 1soy h ASP 89 CO 0.07 -0.06 -0.16 0.25 -3.12 0.00 0.00 179.24 176.22 1soy h LEU 90 N -0.09 0.65 -0.48 1.55 5.85 -1.00 -2.17 115.31 119.63 1soy h LEU 90 Ca -0.01 -0.41 0.10 0.00 0.84 0.00 0.00 57.88 58.40 1soy h LEU 90 Cb 0.07 -0.18 -0.09 0.00 0.37 0.00 0.00 40.66 40.83 1soy h LEU 90 CO 0.01 0.92 -0.11 0.25 -0.34 0.00 0.00 178.44 179.17 1soy h LEU 91 N 0.38 -0.42 -0.29 2.25 6.46 -1.34 0.83 115.31 123.17 1soy h LEU 91 Ca 0.06 0.14 0.05 0.00 -0.12 0.00 0.00 57.88 58.02 1soy h LEU 91 Cb 0.68 0.29 -0.05 0.00 -0.73 0.00 0.00 40.66 40.86 1soy h LEU 91 CO 0.05 -0.15 0.01 -0.08 -0.62 0.00 0.00 178.44 177.64 1soy h GLU 92 N 0.01 0.10 -0.17 1.25 4.81 -0.43 0.26 114.58 120.40 1soy h GLU 92 Ca 0.23 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 1soy h GLU 92 Cb 0.36 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.71 1soy h GLU 92 CO -0.49 0.06 0.11 1.96 -0.73 0.00 0.00 179.01 179.92 1soy h GLN 93 N 0.10 0.22 -0.12 1.92 4.20 -0.89 0.74 115.11 121.28 1soy h GLN 93 Ca 0.14 -0.02 0.01 0.00 0.06 0.00 0.00 58.65 58.85 1soy h GLN 93 Cb 0.18 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 27.90 1soy h GLN 93 CO -0.23 0.17 0.03 0.00 -0.67 0.00 0.00 178.83 178.13 1soy h ALA 94 N 1.04 0.13 -0.41 3.87 0.00 -0.68 -2.10 119.26 121.10 1soy h ALA 94 Ca 0.06 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1soy h ALA 94 Cb -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1soy h ALA 94 CO -0.01 -0.42 0.27 0.00 0.00 0.00 0.00 179.25 179.09 1soy h ALA 95 N 1.08 0.53 -0.62 0.00 0.00 -0.37 0.15 119.26 120.03 1soy h ALA 95 Ca 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1soy h ALA 95 Cb 0.04 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1soy h ALA 95 CO -0.07 -0.02 0.35 1.15 0.00 0.00 0.00 179.25 180.66 1soy h THR 96 N 0.56 1.18 0.54 0.00 2.02 -0.79 -0.20 112.91 116.22 1soy h THR 96 Ca 0.15 -0.43 -0.03 0.00 0.77 0.00 0.00 66.41 66.88 1soy h THR 96 Cb -0.06 0.33 0.01 0.00 -1.74 0.00 0.00 68.15 66.69 1soy h THR 96 CO -0.04 0.19 -0.26 -0.61 0.37 0.00 0.00 175.52 175.18 1soy h GLN 97 N 0.85 -0.70 0.00 6.66 5.75 -1.09 -2.55 115.11 124.04 1soy h GLN 97 Ca 0.22 0.05 0.00 0.00 -0.15 0.00 0.00 58.65 58.77 1soy h GLN 97 Cb -0.00 0.16 0.00 0.00 1.07 0.00 0.00 27.48 28.70 1soy h GLN 97 CO -0.04 -0.45 0.00 -0.56 -2.65 0.00 0.00 178.83 175.14 1soy h GLN 98 N -1.17 0.00 0.02 1.69 3.07 -0.46 -3.11 115.11 115.15 1soy h GLN 98 Ca -0.07 0.00 -0.37 0.00 0.09 0.00 0.00 58.65 58.29 1soy h GLN 98 Cb 0.57 0.00 -0.06 0.00 0.08 0.00 0.00 27.48 28.07 1soy h GLN 98 CO 0.12 0.00 -2.32 0.00 0.09 0.00 0.00 178.83 176.72 1soy n ALA 99 N -2.08 1.39 0.00 0.06 0.00 -0.11 -4.70 120.51 115.08 1soy n ALA 99 Ca 0.03 -1.09 0.00 0.00 0.00 0.00 0.00 53.44 52.38 1soy n ALA 99 Cb 0.44 -0.26 0.00 0.00 0.00 0.00 0.00 19.45 19.63 1soy n ALA 99 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1soy n GLY 100 N 2.00 1.19 3.27 0.00 0.00 -0.97 -4.99 105.19 105.69 1soy n GLY 100 Ca -0.38 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.60 0.98 -0.26 1.61 -1.05 -1.13 -4.98 118.70 113.27 1soy s GLU 101 Ca 0.00 -0.91 -0.28 0.00 -0.15 0.00 0.00 54.97 53.62 1soy s GLU 101 Cb 0.00 0.39 -0.03 0.00 -0.44 0.00 0.00 34.13 34.05 1soy s GLU 101 CO 0.00 -0.35 1.88 0.99 0.95 0.00 0.00 175.26 178.74 1soy s THR 102 N -3.86 3.37 -0.47 1.83 2.01 -1.26 -4.07 115.64 113.19 1soy s THR 102 Ca 0.06 0.39 -0.19 0.00 0.31 0.00 0.00 61.69 62.26 1soy s THR 102 Cb 0.04 -3.45 0.04 0.00 0.01 0.00 0.00 72.50 69.13 1soy s THR 102 CO -0.09 -0.26 0.56 -0.69 -0.69 0.00 0.00 174.62 173.44 1soy s VAL 103 N 6.80 4.95 -0.58 3.82 1.01 -1.26 -5.00 120.40 130.14 1soy s VAL 103 Ca 0.84 -0.37 -0.28 0.00 0.00 0.00 0.00 61.98 62.17 1soy s VAL 103 Cb -0.27 -4.19 0.03 0.00 0.00 0.00 0.00 36.38 31.95 1soy s VAL 103 CO 0.34 -0.64 1.19 -0.44 0.00 0.00 0.00 175.10 175.54 1soy s SER 104 N 2.29 6.45 0.00 3.32 0.01 -1.26 -4.61 113.70 119.89 1soy s SER 104 Ca 0.15 0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.50 1soy s SER 104 Cb -0.18 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.50 1soy s SER 104 CO 0.13 -1.47 0.00 0.33 0.41 0.00 0.00 173.24 172.64 1soy n PHE 105 N 8.41 0.00 1.57 2.43 7.35 -1.26 -5.13 117.46 130.83 1soy n PHE 105 Ca 0.08 0.00 0.14 0.00 -0.76 0.00 0.00 57.45 56.92 1soy n PHE 105 Cb 0.49 0.00 0.59 0.00 0.35 0.00 0.00 39.48 40.91 1soy n PHE 105 CO 0.00 0.00 0.00 -2.13 -0.76 0.00 0.00 176.76 173.87