#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 0.00 -0.09 6.12 0.23 -1.26 -5.02 115.26 115.24 1soy n ASN 2 Ca 0.00 0.00 -0.06 0.00 -0.53 0.00 0.00 54.58 53.99 1soy n ASN 2 Cb 0.00 0.00 0.01 0.00 -2.08 0.00 0.00 39.78 37.71 1soy n ASN 2 CO 0.00 0.00 0.00 0.44 -0.93 0.00 0.00 177.26 176.77 1soy h ASP 3 N 0.00 -0.04 -0.13 0.53 5.19 -1.99 -2.02 116.42 117.96 1soy h ASP 3 Ca 0.00 0.06 0.05 0.00 -0.62 0.00 0.00 57.03 56.52 1soy h ASP 3 Cb 0.00 0.09 -0.06 0.00 0.18 0.00 0.00 39.33 39.54 1soy h ASP 3 CO 0.00 0.01 -0.27 0.28 -3.12 0.00 0.00 179.24 176.15 1soy h SER 4 N 0.14 -0.82 0.64 6.45 0.02 -1.99 0.52 113.55 118.51 1soy h SER 4 Ca 0.15 0.13 -0.02 0.00 -0.84 0.00 0.00 61.79 61.21 1soy h SER 4 Cb 0.18 0.36 -0.01 0.00 0.14 0.00 0.00 62.40 63.08 1soy h SER 4 CO -0.22 -0.31 -0.44 -0.33 -1.14 0.00 0.00 176.83 174.39 1soy h GLU 5 N -0.33 -0.99 -0.97 3.45 5.08 -1.94 -2.03 114.58 116.84 1soy h GLU 5 Ca 0.10 0.07 0.08 0.00 -1.00 0.00 0.00 59.36 58.61 1soy h GLU 5 Cb 0.49 0.23 -0.07 0.00 0.50 0.00 0.00 28.75 29.89 1soy h GLU 5 CO -0.32 -0.66 0.63 0.35 -1.00 0.00 0.00 179.01 178.00 1soy h PHE 6 N -1.03 1.13 -0.30 4.33 3.57 -1.23 -0.91 116.94 122.50 1soy h PHE 6 Ca -0.08 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.38 1soy h PHE 6 Cb 0.85 -0.37 -0.01 0.00 2.79 0.00 0.00 35.95 39.21 1soy h PHE 6 CO -0.14 0.55 -0.10 0.45 -2.23 0.00 0.00 178.31 176.84 1soy h HIS 7 N 1.07 0.68 -0.27 0.41 3.86 -0.81 -0.28 115.15 119.82 1soy h HIS 7 Ca 0.44 -0.16 -0.15 0.00 -1.16 0.00 0.00 60.37 59.34 1soy h HIS 7 Cb 0.28 -0.16 -0.00 0.00 1.06 0.00 0.00 27.41 28.58 1soy h HIS 7 CO -0.00 0.81 -0.42 0.00 0.86 0.00 0.00 177.93 179.17 1soy h ARG 8 N 0.36 0.76 -0.77 2.45 -0.00 -1.16 -1.21 114.38 114.81 1soy h ARG 8 Ca 0.07 -0.46 -0.03 0.00 -0.50 0.00 0.00 59.98 59.06 1soy h ARG 8 Cb 0.60 0.05 -0.04 0.00 0.00 0.00 0.00 29.97 30.58 1soy h ARG 8 CO 0.04 1.09 0.35 -0.07 0.00 0.00 0.00 179.97 181.38 1soy h LEU 9 N 0.51 1.02 0.31 3.04 3.38 -1.20 -2.24 115.31 120.13 1soy h LEU 9 Ca 0.02 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 1soy h LEU 9 Cb 1.02 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.51 1soy h LEU 9 CO 0.10 0.87 -0.16 0.00 0.09 0.00 0.00 178.44 179.34 1soy h ALA 10 N 1.28 -0.43 -0.44 1.53 0.00 -0.97 -2.10 119.26 118.12 1soy h ALA 10 Ca 0.26 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 55.17 1soy h ALA 10 Cb 0.14 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 18.01 1soy h ALA 10 CO -0.03 -0.74 -0.35 0.22 0.00 0.00 0.00 179.25 178.34 1soy h ASP 11 N -0.43 -1.19 -0.18 0.00 3.58 -1.06 0.25 116.42 117.40 1soy h ASP 11 Ca -0.04 0.21 0.04 0.00 0.42 0.00 0.00 57.03 57.66 1soy h ASP 11 Cb 0.34 0.55 -0.04 0.00 1.72 0.00 0.00 39.33 41.90 1soy h ASP 11 CO 0.06 -0.33 -0.09 1.56 -2.88 0.00 0.00 179.24 177.56 1soy h GLN 12 N -0.25 -0.07 -0.25 0.28 4.20 -1.41 -2.00 115.11 115.60 1soy h GLN 12 Ca 0.18 0.01 -0.18 0.00 0.06 0.00 0.00 58.65 58.71 1soy h GLN 12 Cb 0.55 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.35 1soy h GLN 12 CO -0.58 -0.05 -0.55 1.37 -0.67 0.00 0.00 178.83 178.35 1soy h LEU 13 N -0.08 0.83 -0.50 1.46 8.10 -0.84 -2.04 115.31 122.24 1soy h LEU 13 Ca 0.10 -0.44 0.08 0.00 0.11 0.00 0.00 57.88 57.72 1soy h LEU 13 Cb 0.23 -0.24 -0.10 0.00 -0.44 0.00 0.00 40.66 40.11 1soy h LEU 13 CO -0.23 1.21 -0.45 -0.50 -4.11 0.00 0.00 178.44 174.35 1soy h TRP 14 N 0.57 -1.34 -0.01 0.17 -0.00 -0.48 0.91 115.95 115.77 1soy h TRP 14 Ca 0.01 0.08 -0.11 0.00 -0.00 0.00 0.00 58.89 58.87 1soy h TRP 14 Cb 1.13 0.66 -0.02 0.00 -0.00 0.00 0.00 29.16 30.93 1soy h TRP 14 CO 0.06 -0.44 -0.53 1.37 -0.00 0.00 0.00 178.44 178.91 1soy h LEU 15 N -0.28 0.03 0.02 -4.49 8.10 -1.36 -1.83 115.31 115.50 1soy h LEU 15 Ca 0.15 -0.02 -0.00 0.00 0.11 0.00 0.00 57.88 58.12 1soy h LEU 15 Cb 0.57 -0.01 0.00 0.00 -0.44 0.00 0.00 40.66 40.78 1soy h LEU 15 CO -0.64 0.55 -0.01 0.74 -4.11 0.00 0.00 178.44 174.98 1soy h THR 16 N 0.02 1.15 -0.24 0.15 2.02 -0.81 -0.76 112.91 114.44 1soy h THR 16 Ca -0.00 -0.50 0.00 0.00 0.77 0.00 0.00 66.41 66.68 1soy h THR 16 Cb 0.94 1.48 -0.01 0.00 -1.74 0.00 0.00 68.15 68.82 1soy h THR 16 CO 0.07 0.13 0.15 0.40 0.37 0.00 0.00 175.52 176.64 1soy h ILE 17 N -0.23 1.08 0.08 3.11 2.04 -0.78 0.11 117.51 122.92 1soy h ILE 17 Ca -0.00 -0.17 0.02 0.00 1.00 0.00 0.00 64.86 65.71 1soy h ILE 17 Cb 0.22 0.76 -0.05 0.00 -0.74 0.00 0.00 36.82 37.02 1soy h ILE 17 CO 0.00 0.08 -0.41 -0.08 0.00 0.00 0.00 178.15 177.74 1soy h GLU 18 N 0.31 -0.59 -0.01 2.37 4.81 -1.30 -1.86 114.58 118.31 1soy h GLU 18 Ca 0.09 0.04 -0.20 0.00 -0.13 0.00 0.00 59.36 59.16 1soy h GLU 18 Cb -0.01 0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 1soy h GLU 18 CO -0.02 -0.40 -0.86 1.49 -0.73 0.00 0.00 179.01 178.49 1soy h GLU 19 N -0.62 0.24 -0.40 1.92 4.81 -1.08 -0.95 114.58 118.50 1soy h GLU 19 Ca 0.03 -0.25 -0.04 0.00 -0.13 0.00 0.00 59.36 58.97 1soy h GLU 19 Cb 0.66 0.07 -0.02 0.00 0.63 0.00 0.00 28.75 30.09 1soy h GLU 19 CO -0.26 0.96 0.09 -0.09 -0.73 0.00 0.00 179.01 178.98 1soy h ARG 20 N 0.14 0.65 -0.02 1.92 9.65 -0.98 -1.90 114.38 123.85 1soy h ARG 20 Ca -0.05 -0.16 -0.16 0.00 -1.10 0.00 0.00 59.98 58.51 1soy h ARG 20 Cb 1.48 -0.08 -0.02 0.00 -1.39 0.00 0.00 29.97 29.96 1soy h ARG 20 CO 0.14 0.68 -0.73 -0.07 2.80 0.00 0.00 179.97 182.79 1soy h LEU 21 N 0.51 0.13 -0.01 3.80 -0.00 -1.32 -2.45 115.31 115.98 1soy h LEU 21 Ca 0.12 -0.09 0.03 0.00 -0.00 0.00 0.00 57.88 57.94 1soy h LEU 21 Cb 0.33 -0.04 -0.04 0.00 -0.00 0.00 0.00 40.66 40.91 1soy h LEU 21 CO 0.00 0.81 -0.23 -0.78 -0.00 0.00 0.00 178.44 178.25 1soy h ASP 22 N 0.07 -0.68 -0.81 -0.43 3.58 -1.12 -3.12 116.42 113.92 1soy h ASP 22 Ca -0.02 0.10 -0.41 0.00 0.42 0.00 0.00 57.03 57.11 1soy h ASP 22 Cb 1.29 0.28 -0.25 0.00 1.72 0.00 0.00 39.33 42.37 1soy h ASP 22 CO 0.10 -0.30 0.53 -0.67 -2.88 0.00 0.00 179.24 176.02 1soy n ASP 23 N -5.35 3.67 -3.51 2.28 2.03 -0.72 -4.90 116.55 110.05 1soy n ASP 23 Ca -0.05 -3.31 -0.23 0.00 0.52 0.00 0.00 54.79 51.72 1soy n ASP 23 Cb 0.27 -0.78 0.16 0.00 -0.72 0.00 0.00 41.12 40.05 1soy n ASP 23 CO 0.00 0.00 0.00 1.87 -1.92 0.00 0.00 177.20 177.15 1soy n TRP 24 N -0.81 -3.98 -1.63 -0.67 -0.00 -0.93 -4.93 117.44 104.49 1soy n TRP 24 Ca 0.49 -0.94 -0.41 0.00 -0.00 0.00 0.00 57.50 56.64 1soy n TRP 24 Cb 1.46 -0.80 -0.01 0.00 -0.00 0.00 0.00 31.31 31.95 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 -3.66 5.98 -3.65 5.87 2.03 -1.26 -4.71 116.55 117.15 1soy n ASP 25 Ca 0.13 -2.77 -0.01 0.00 0.52 0.00 0.00 54.79 52.65 1soy n ASP 25 Cb 0.46 -1.60 -0.07 0.00 -0.72 0.00 0.00 41.12 39.19 1soy n ASP 25 CO 0.00 0.00 0.00 -0.83 -1.92 0.00 0.00 177.20 174.45 1soy s GLY 26 N 2.52 0.46 -0.15 0.27 0.00 -1.26 -5.07 107.32 104.08 1soy s GLY 26 Ca 0.55 3.68 -0.02 0.00 0.00 0.00 0.00 44.72 48.93 1soy s GLY 26 CO -0.07 2.06 -0.16 1.34 0.00 0.00 0.00 173.10 176.27 1soy n ASP 27 N 1.70 2.21 -4.90 1.64 2.03 -1.26 -4.87 116.55 113.10 1soy n ASP 27 Ca -0.11 0.02 -0.28 0.00 0.52 0.00 0.00 54.79 54.94 1soy n ASP 27 Cb 0.57 -0.32 0.00 0.00 -0.72 0.00 0.00 41.12 40.65 1soy n ASP 27 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1soy s SER 28 N -5.79 6.26 -2.07 1.67 0.01 -1.26 -4.39 113.70 108.13 1soy s SER 28 Ca -0.21 1.05 0.00 0.00 1.31 0.00 0.00 55.95 58.10 1soy s SER 28 Cb 0.06 -2.30 0.00 0.00 0.21 0.00 0.00 66.02 63.99 1soy s SER 28 CO 0.31 -0.64 0.00 -0.67 0.41 0.00 0.00 173.24 172.65 1soy n ASP 29 N -2.36 -5.39 -3.47 2.44 2.03 -1.26 -4.95 116.55 103.58 1soy n ASP 29 Ca 0.02 0.46 -0.15 0.00 0.52 0.00 0.00 54.79 55.64 1soy n ASP 29 Cb 0.55 -4.61 -0.11 0.00 -0.72 0.00 0.00 41.12 36.22 1soy n ASP 29 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 1soy s ILE 30 N -2.74 -0.42 -0.26 5.18 1.10 -1.26 -4.24 121.20 118.55 1soy s ILE 30 Ca 0.00 -0.05 -0.02 0.00 -0.51 0.00 0.00 60.65 60.07 1soy s ILE 30 Cb 0.00 -0.69 0.15 0.00 0.15 0.00 0.00 42.46 42.07 1soy s ILE 30 CO 0.00 -0.14 0.43 -0.62 -2.11 0.00 0.00 174.94 172.50 1soy s ASP 31 N 2.40 -0.11 0.20 4.50 -1.08 0.09 -4.89 116.67 117.78 1soy s ASP 31 Ca 0.08 0.29 -0.20 0.00 -0.52 0.00 0.00 52.55 52.20 1soy s ASP 31 Cb -0.15 1.35 -0.08 0.00 -1.46 0.00 0.00 42.92 42.58 1soy s ASP 31 CO -0.13 -0.30 0.70 0.00 0.52 0.00 0.00 175.17 175.96 1soy s GLU 33 N -1.84 4.07 -0.26 0.00 2.02 0.11 -4.90 118.70 117.90 1soy s GLU 33 Ca 0.41 0.43 -0.00 0.00 0.02 0.00 0.00 54.97 55.82 1soy s GLU 33 Cb -0.17 -3.29 0.08 0.00 0.10 0.00 0.00 34.13 30.85 1soy s GLU 33 CO 0.21 0.53 0.03 0.42 0.02 0.00 0.00 175.26 176.47 1soy s ILE 34 N -0.57 1.11 -0.57 -1.63 1.09 -1.26 -1.88 121.20 117.49 1soy s ILE 34 Ca 0.24 -1.19 0.05 0.00 -1.10 0.00 0.00 60.65 58.65 1soy s ILE 34 Cb -0.16 -1.62 0.19 0.00 -1.06 0.00 0.00 42.46 39.81 1soy s ILE 34 CO 0.13 -0.36 0.48 0.59 -0.10 0.00 0.00 174.94 175.68 1soy n ASN 35 N 4.80 1.71 -1.88 3.58 4.13 -0.22 -4.96 115.26 122.42 1soy n ASN 35 Ca -0.07 -2.92 -0.18 0.00 1.68 0.00 0.00 54.58 53.09 1soy n ASN 35 Cb 0.44 -0.67 -0.03 0.00 -1.54 0.00 0.00 39.78 37.98 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 2.03 0.32 0.00 7.41 0.00 -1.26 -1.70 105.19 111.98 1soy n GLY 36 Ca 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.92 1.85 3.70 -0.02 0.00 -1.26 -5.09 105.19 103.45 1soy n GLY 37 Ca -0.21 -0.27 -0.39 0.00 0.00 0.00 0.00 46.02 45.15 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 -0.33 5.07 -0.12 1.61 1.01 -0.69 -4.60 120.40 122.35 1soy s VAL 38 Ca 0.00 1.27 0.01 0.00 0.00 0.00 0.00 61.98 63.25 1soy s VAL 38 Cb 0.00 -3.97 -0.01 0.00 0.00 0.00 0.00 36.38 32.40 1soy s VAL 38 CO 0.00 0.23 -0.15 -0.76 0.00 0.00 0.00 175.10 174.42 1soy s LEU 39 N 1.08 2.63 -0.20 3.92 1.43 -0.08 -1.05 118.68 126.40 1soy s LEU 39 Ca 0.33 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 53.08 1soy s LEU 39 Cb -0.17 -1.58 0.04 0.00 0.03 0.00 0.00 46.19 44.51 1soy s LEU 39 CO 0.14 0.17 -0.12 -0.89 0.23 0.00 0.00 176.35 175.88 1soy s THR 40 N 0.32 1.79 -0.41 5.49 2.01 -0.78 -1.03 115.64 123.01 1soy s THR 40 Ca -0.12 -1.08 -0.23 0.00 0.31 0.00 0.00 61.69 60.58 1soy s THR 40 Cb -0.16 -1.82 0.02 0.00 0.01 0.00 0.00 72.50 70.55 1soy s THR 40 CO 0.06 0.21 0.78 -0.63 -0.69 0.00 0.00 174.62 174.35 1soy s ILE 41 N 1.34 4.69 -0.03 1.82 1.01 -0.14 0.06 121.20 129.95 1soy s ILE 41 Ca -0.01 0.64 0.01 0.00 0.00 0.00 0.00 60.65 61.29 1soy s ILE 41 Cb -0.16 -4.26 -0.03 0.00 0.01 0.00 0.00 42.46 38.01 1soy s ILE 41 CO -0.09 -0.58 -0.02 -0.89 0.00 0.00 0.00 174.94 173.36 1soy s THR 42 N 3.19 4.01 0.21 2.92 2.01 -0.23 -1.67 115.64 126.08 1soy s THR 42 Ca 0.30 -0.55 0.10 0.00 0.31 0.00 0.00 61.69 61.85 1soy s THR 42 Cb -0.13 -2.74 -0.04 0.00 0.01 0.00 0.00 72.50 69.60 1soy s THR 42 CO 0.20 0.46 -0.10 -0.36 -0.69 0.00 0.00 174.62 174.12 1soy s PHE 43 N -0.99 2.57 0.35 4.92 0.40 -1.22 -0.73 117.98 123.29 1soy s PHE 43 Ca 0.17 -0.25 0.30 0.00 -0.60 0.00 0.00 56.93 56.55 1soy s PHE 43 Cb -0.11 -1.22 1.49 0.00 0.51 0.00 0.00 43.02 43.69 1soy s PHE 43 CO 0.07 0.55 2.06 0.93 0.70 0.00 0.00 175.22 179.53 1soy h GLU 44 N 2.69 0.00 0.00 0.44 4.39 -1.93 -1.48 114.58 118.69 1soy h GLU 44 Ca -0.46 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.24 1soy h GLU 44 Cb 1.22 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.87 1soy h GLU 44 CO 0.55 0.10 0.00 0.09 -1.16 0.00 0.00 179.01 178.59 1soy n ASN 45 N -3.43 0.00 0.00 1.42 3.02 -1.26 -4.87 115.26 110.14 1soy n ASN 45 Ca -0.01 0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 1soy n ASN 45 Cb 0.25 -0.36 0.00 0.00 -0.61 0.00 0.00 39.78 39.06 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 -0.56 0.73 0.13 7.41 0.00 -0.56 -5.04 105.19 107.31 1soy n GLY 46 Ca 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.04 1soy n GLY 46 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1soy n SER 47 N 0.00 0.01 -3.57 1.61 7.64 -1.26 -4.81 113.62 113.24 1soy n SER 47 Ca 0.00 -1.02 -0.01 0.00 1.01 0.00 0.00 58.87 58.85 1soy n SER 47 Cb 0.00 -0.03 -0.06 0.00 -1.01 0.00 0.00 64.21 63.11 1soy n SER 47 CO 0.00 0.00 0.00 -1.59 -3.01 0.00 0.00 175.04 170.44 1soy s LYS 48 N -3.06 0.38 -0.44 1.43 -2.85 -1.26 -3.37 119.74 110.56 1soy s LYS 48 Ca 0.03 0.75 -0.15 0.00 -1.00 0.00 0.00 55.97 55.59 1soy s LYS 48 Cb -0.00 0.23 0.05 0.00 -2.06 0.00 0.00 37.83 36.05 1soy s LYS 48 CO 0.02 -0.10 0.35 0.42 0.10 0.00 0.00 175.35 176.14 1soy s ILE 49 N 1.77 5.21 -0.28 3.79 -1.09 -0.67 -4.51 121.20 125.42 1soy s ILE 49 Ca -0.07 -0.89 -0.08 0.00 -2.23 0.00 0.00 60.65 57.38 1soy s ILE 49 Cb -0.05 -4.02 -0.01 0.00 -1.58 0.00 0.00 42.46 36.80 1soy s ILE 49 CO -0.16 -0.45 0.09 -0.51 -1.23 0.00 0.00 174.94 172.68 1soy s ILE 50 N 1.65 4.31 -0.06 2.92 1.10 -0.23 -0.96 121.20 129.92 1soy s ILE 50 Ca 0.04 -0.36 0.03 0.00 -0.51 0.00 0.00 60.65 59.85 1soy s ILE 50 Cb -0.22 -3.11 0.01 0.00 0.15 0.00 0.00 42.46 39.29 1soy s ILE 50 CO 0.08 0.20 -0.13 -0.63 -2.11 0.00 0.00 174.94 172.36 1soy s ILE 51 N 1.59 1.16 0.31 2.00 1.01 -0.20 -1.24 121.20 125.83 1soy s ILE 51 Ca 0.05 -0.51 -0.19 0.00 0.00 0.00 0.00 60.65 60.00 1soy s ILE 51 Cb -0.16 -1.04 0.05 0.00 0.01 0.00 0.00 42.46 41.31 1soy s ILE 51 CO 0.04 0.35 0.80 0.21 0.00 0.00 0.00 174.94 176.35 1soy s ASN 52 N 0.49 -0.10 -0.15 3.58 2.47 -1.20 -0.90 114.94 119.12 1soy s ASN 52 Ca -0.11 -0.86 -0.13 0.00 0.42 0.00 0.00 52.86 52.18 1soy s ASN 52 Cb -0.14 0.75 0.04 0.00 -1.45 0.00 0.00 41.25 40.45 1soy s ASN 52 CO 0.03 -1.45 0.40 -0.60 -3.72 0.00 0.00 177.10 171.77 1soy s ARG 53 N -2.94 0.46 0.00 0.43 3.52 -1.26 -2.05 118.95 117.11 1soy s ARG 53 Ca 0.14 0.59 0.00 0.00 -0.13 0.00 0.00 55.73 56.34 1soy s ARG 53 Cb -0.05 0.19 0.00 0.00 -1.56 0.00 0.00 34.95 33.53 1soy s ARG 53 CO 0.09 -0.07 0.00 0.94 -0.81 0.00 0.00 175.30 175.44 1soy n GLN 54 N 3.09 0.00 -2.59 5.12 7.27 -1.26 -5.03 117.38 123.97 1soy n GLN 54 Ca -0.15 0.00 -0.35 0.00 0.07 0.00 0.00 57.00 56.57 1soy n GLN 54 Cb 0.57 -0.13 -0.04 0.00 2.41 0.00 0.00 30.24 33.05 1soy n GLN 54 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 1soy s GLU 55 N -1.53 4.08 0.49 3.69 2.02 -1.23 -5.06 118.70 121.15 1soy s GLU 55 Ca 0.00 1.40 -0.08 0.00 0.02 0.00 0.00 54.97 56.31 1soy s GLU 55 Cb 0.00 -2.36 0.11 0.00 0.10 0.00 0.00 34.13 31.99 1soy s GLU 55 CO 0.00 -0.20 0.60 -0.35 0.02 0.00 0.00 175.26 175.33 1soy n PRO 56 N -0.41 -0.94 0.00 0.39 -0.04 -1.26 -4.04 135.00 128.69 1soy n PRO 56 Ca 0.07 -0.93 0.00 0.00 -0.04 0.00 0.00 63.50 62.59 1soy n PRO 56 Cb 0.51 -0.67 0.00 0.00 -0.04 0.00 0.00 33.50 33.30 1soy n PRO 56 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1soy n LEU 57 N 0.00 0.00 0.00 1.53 4.77 -1.26 -3.72 117.00 118.32 1soy n LEU 57 Ca 0.08 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.06 1soy n LEU 57 Cb 0.27 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.36 1soy n LEU 57 CO 0.20 0.00 0.00 1.41 -1.33 0.00 0.00 177.39 177.67 1soy n HIS 58 N 0.00 0.00 -3.67 -1.77 8.25 -1.26 -4.93 115.22 111.84 1soy n HIS 58 Ca 0.00 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.32 1soy n HIS 58 Cb 0.00 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.03 1soy n HIS 58 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 1soy s GLN 59 N 0.00 0.73 0.19 -0.41 0.74 -1.24 -4.83 119.66 114.84 1soy s GLN 59 Ca 0.00 0.34 0.07 0.00 0.05 0.00 0.00 55.36 55.82 1soy s GLN 59 Cb 0.00 0.34 -0.05 0.00 1.10 0.00 0.00 33.01 34.41 1soy s GLN 59 CO 0.00 -0.17 -0.13 0.08 -0.55 0.00 0.00 175.29 174.53 1soy s VAL 60 N -0.54 1.58 0.13 1.34 1.01 -1.09 -3.57 120.40 119.26 1soy s VAL 60 Ca -0.07 -2.17 0.06 0.00 0.00 0.00 0.00 61.98 59.80 1soy s VAL 60 Cb -0.03 -2.00 -0.04 0.00 0.00 0.00 0.00 36.38 34.30 1soy s VAL 60 CO 0.04 -0.63 0.01 -1.66 0.00 0.00 0.00 175.10 172.86 1soy s TRP 61 N -3.07 2.94 -0.22 5.22 1.48 -0.87 -0.68 118.94 123.74 1soy s TRP 61 Ca 0.21 -0.08 -0.09 0.00 -1.06 0.00 0.00 56.10 55.08 1soy s TRP 61 Cb 0.00 -1.46 0.09 0.00 -1.16 0.00 0.00 33.47 30.94 1soy s TRP 61 CO 0.05 0.50 0.49 -0.48 -4.06 0.00 0.00 176.95 173.45 1soy s LEU 62 N -2.65 -0.61 -0.08 -4.66 2.34 -0.13 -3.25 118.68 109.63 1soy s LEU 62 Ca 0.27 1.13 0.03 0.00 0.06 0.00 0.00 54.13 55.62 1soy s LEU 62 Cb -0.10 1.64 0.01 0.00 -0.56 0.00 0.00 46.19 47.17 1soy s LEU 62 CO 0.19 -0.22 -0.18 0.00 -1.06 0.00 0.00 176.35 175.07 1soy s ALA 63 N 2.20 1.73 0.00 1.48 0.00 -0.37 -1.53 121.76 125.26 1soy s ALA 63 Ca -0.06 -0.71 0.00 0.00 0.00 0.00 0.00 51.96 51.20 1soy s ALA 63 Cb -0.10 -0.68 0.00 0.00 0.00 0.00 0.00 23.12 22.34 1soy s ALA 63 CO -0.15 0.22 0.00 2.41 0.00 0.00 0.00 175.76 178.24 1soy n THR 64 N 3.61 0.00 0.00 0.00 -1.04 -1.26 -1.07 114.28 114.52 1soy n THR 64 Ca -0.21 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.80 1soy n THR 64 Cb 0.52 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1soy n LYS 65 N 0.00 0.00 0.16 -2.82 0.00 -1.26 -4.78 118.16 109.46 1soy n LYS 65 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 58.31 58.36 1soy n LYS 65 Cb 0.00 -0.82 0.08 0.00 0.00 0.00 0.00 35.03 34.29 1soy n LYS 65 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.40 177.77 1soy h GLN 66 N 0.00 0.00 0.00 1.64 -0.00 -1.98 -3.46 115.11 111.31 1soy h GLN 66 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1soy h GLN 66 Cb 0.70 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.18 1soy h GLN 66 CO 0.00 0.38 0.00 0.41 0.00 0.00 0.00 178.83 179.62 1soy n GLY 67 N 1.13 -1.66 0.00 2.39 0.00 -1.26 -5.11 105.19 100.67 1soy n GLY 67 Ca 0.02 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.64 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 -1.20 1.41 3.60 -0.02 0.00 -1.26 -4.71 105.19 103.01 1soy n GLY 68 Ca 0.00 -0.96 -0.27 0.00 0.00 0.00 0.00 46.02 44.79 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 2.35 0.29 1.61 2.02 -0.58 -4.91 117.35 118.13 1soy s TYR 69 Ca 0.00 -0.76 0.10 0.00 -0.37 0.00 0.00 57.07 56.05 1soy s TYR 69 Cb 0.00 -1.67 -0.05 0.00 -0.40 0.00 0.00 41.96 39.85 1soy s TYR 69 CO 0.00 0.34 -0.06 -3.38 -1.57 0.00 0.00 175.55 170.88 1soy s HIS 70 N -2.84 2.54 -0.07 2.71 -3.43 -1.26 -0.96 115.29 111.98 1soy s HIS 70 Ca 0.33 -0.30 -0.01 0.00 -0.80 0.00 0.00 55.06 54.27 1soy s HIS 70 Cb 0.09 -1.20 0.03 0.00 -1.43 0.00 0.00 32.58 30.07 1soy s HIS 70 CO 0.16 0.62 -0.00 0.12 -2.00 0.00 0.00 174.74 173.64 1soy s PHE 71 N -2.43 0.70 0.14 0.38 5.36 0.14 -0.26 117.98 122.01 1soy s PHE 71 Ca 0.32 -0.19 -0.01 0.00 -0.96 0.00 0.00 56.93 56.09 1soy s PHE 71 Cb -0.05 -0.80 -0.04 0.00 -0.34 0.00 0.00 43.02 41.79 1soy s PHE 71 CO 0.18 -0.32 0.06 0.34 -1.46 0.00 0.00 175.22 174.02 1soy s ASP 72 N 1.88 0.37 -0.25 6.13 2.15 -0.86 -2.69 116.67 123.40 1soy s ASP 72 Ca 0.04 -1.23 -0.09 0.00 0.43 0.00 0.00 52.55 51.70 1soy s ASP 72 Cb -0.12 0.29 -0.04 0.00 -0.30 0.00 0.00 42.92 42.75 1soy s ASP 72 CO -0.05 -0.73 0.12 -0.22 -0.17 0.00 0.00 175.17 174.12 1soy s LEU 73 N -3.07 3.76 -0.75 -1.34 2.96 -1.26 -0.39 118.68 118.58 1soy s LEU 73 Ca 0.26 -0.07 -0.01 0.00 -0.22 0.00 0.00 54.13 54.08 1soy s LEU 73 Cb 0.07 -2.02 0.19 0.00 0.50 0.00 0.00 46.19 44.93 1soy s LEU 73 CO 0.03 -0.01 0.59 -0.54 -1.32 0.00 0.00 176.35 175.10 1soy s LYS 74 N 1.48 2.85 3.10 1.98 -0.14 -0.44 -4.90 119.74 123.68 1soy s LYS 74 Ca 0.06 -2.95 0.00 0.00 -1.36 0.00 0.00 55.97 51.72 1soy s LYS 74 Cb -0.15 -3.79 0.00 0.00 -1.68 0.00 0.00 37.83 32.21 1soy s LYS 74 CO 0.06 -1.22 0.00 0.41 -0.76 0.00 0.00 175.35 173.84 1soy n GLY 75 N 2.81 1.54 0.46 -3.33 0.00 -1.26 -2.63 105.19 102.79 1soy n GLY 75 Ca 0.15 0.17 0.09 0.00 0.00 0.00 0.00 46.02 46.43 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 6.29 1.89 -3.71 1.61 8.00 -1.26 -4.96 116.55 124.40 1soy n ASP 76 Ca 0.00 -1.44 -0.11 0.00 0.71 0.00 0.00 54.79 53.94 1soy n ASP 76 Cb 0.00 0.38 -0.11 0.00 -0.02 0.00 0.00 41.12 41.37 1soy n ASP 76 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 1soy s GLU 77 N -1.95 0.36 -0.06 -1.24 2.12 -1.08 -5.12 118.70 111.73 1soy s GLU 77 Ca 0.16 0.67 -0.30 0.00 0.36 0.00 0.00 54.97 55.86 1soy s GLU 77 Cb 0.14 0.01 -0.02 0.00 0.26 0.00 0.00 34.13 34.53 1soy s GLU 77 CO 0.41 -0.13 1.00 -1.58 -0.54 0.00 0.00 175.26 174.41 1soy s TRP 78 N 1.09 3.57 -0.14 5.30 0.52 -1.26 -1.32 118.94 126.69 1soy s TRP 78 Ca -0.07 1.63 -0.06 0.00 0.02 0.00 0.00 56.10 57.62 1soy s TRP 78 Cb -0.07 -3.16 -0.04 0.00 -1.15 0.00 0.00 33.47 29.04 1soy s TRP 78 CO -0.09 -0.15 0.07 0.42 0.02 0.00 0.00 176.95 177.22 1soy s ILE 79 N 1.60 4.93 0.09 2.03 1.01 0.47 -0.12 121.20 131.22 1soy s ILE 79 Ca 0.50 0.00 -0.29 0.00 0.00 0.00 0.00 60.65 60.87 1soy s ILE 79 Cb -0.19 -3.16 -0.06 0.00 0.01 0.00 0.00 42.46 39.06 1soy s ILE 79 CO 0.22 0.55 0.90 0.00 0.00 0.00 0.00 174.94 176.61 1soy h ASP 81 N 5.60 0.00 0.00 0.00 3.58 -0.96 -3.20 116.42 121.44 1soy h ASP 81 Ca -0.43 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.02 1soy h ASP 81 Cb 1.21 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.26 1soy h ASP 81 CO 0.71 0.06 0.00 0.54 -2.88 0.00 0.00 179.24 177.68 1soy n ARG 82 N -3.13 0.00 0.14 0.28 5.12 -1.26 -4.67 116.66 113.14 1soy n ARG 82 Ca 0.03 0.00 -0.00 0.00 -1.93 0.00 0.00 57.85 55.94 1soy n ARG 82 Cb 0.50 0.00 0.20 0.00 -1.16 0.00 0.00 32.46 32.00 1soy n ARG 82 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 1soy h SER 83 N 0.00 0.00 0.00 0.55 4.64 -1.97 -3.48 113.55 113.29 1soy h SER 83 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1soy h SER 83 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1soy h SER 83 CO 0.00 0.58 0.00 0.61 -0.87 0.00 0.00 176.83 177.15 1soy n GLY 84 N 0.20 0.63 0.75 -0.77 0.00 -1.22 -5.13 105.19 99.65 1soy n GLY 84 Ca -0.01 -0.65 -0.04 0.00 0.00 0.00 0.00 46.02 45.31 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 0.10 -3.75 1.61 -0.58 -1.21 -4.94 120.64 111.88 1soy n GLU 85 Ca 0.00 -0.77 -0.13 0.00 -0.42 0.00 0.00 57.16 55.84 1soy n GLU 85 Cb 0.00 0.64 -0.13 0.00 -0.57 0.00 0.00 31.44 31.38 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 -2.33 -0.03 0.00 2.62 2.01 -1.26 -0.27 115.64 116.37 1soy s THR 86 Ca 0.09 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.22 1soy s THR 86 Cb 0.00 -0.34 0.00 0.00 0.01 0.00 0.00 72.50 72.18 1soy s THR 86 CO 0.06 0.05 0.00 0.33 -0.69 0.00 0.00 174.62 174.38 1soy n PHE 87 N 3.98 0.00 0.18 4.92 7.35 0.82 0.44 117.46 135.16 1soy n PHE 87 Ca -0.23 0.00 0.05 0.00 -0.76 0.00 0.00 57.45 56.51 1soy n PHE 87 Cb 0.54 0.00 0.33 0.00 0.35 0.00 0.00 39.48 40.70 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 0.17 -5.13 -0.00 -1.98 -2.39 115.95 106.61 1soy h TRP 88 Ca 0.00 0.00 -0.25 0.00 -0.00 0.00 0.00 58.89 58.64 1soy h TRP 88 Cb 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 29.16 29.19 1soy h TRP 88 CO 0.00 0.40 -1.10 -0.44 -0.00 0.00 0.00 178.44 177.30 1soy h ASP 89 N 0.00 0.68 -0.35 -3.49 3.32 -1.97 -0.87 116.42 113.74 1soy h ASP 89 Ca -0.00 -0.90 -0.17 0.00 0.02 0.00 0.00 57.03 55.97 1soy h ASP 89 Cb 0.89 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 40.22 1soy h ASP 89 CO 0.05 1.53 -0.44 0.17 -1.72 0.00 0.00 179.24 178.83 1soy h LEU 90 N -0.06 1.00 -0.50 1.55 -0.00 0.06 -1.16 115.31 116.20 1soy h LEU 90 Ca -0.18 -0.49 0.08 0.00 -0.00 0.00 0.00 57.88 57.29 1soy h LEU 90 Cb 1.84 -0.28 -0.07 0.00 -0.00 0.00 0.00 40.66 42.15 1soy h LEU 90 CO 0.21 1.29 0.11 0.25 -0.00 0.00 0.00 178.44 180.30 1soy h LEU 91 N 0.74 0.03 0.36 0.17 5.85 -1.51 0.13 115.31 121.08 1soy h LEU 91 Ca 0.05 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.85 1soy h LEU 91 Cb 1.04 0.11 -0.02 0.00 0.37 0.00 0.00 40.66 42.17 1soy h LEU 91 CO 0.11 0.04 -0.33 -0.08 -0.34 0.00 0.00 178.44 177.84 1soy h GLU 92 N 0.26 -0.68 -0.78 1.25 4.81 -1.00 -1.14 114.58 117.29 1soy h GLU 92 Ca 0.25 0.05 0.09 0.00 -0.13 0.00 0.00 59.36 59.62 1soy h GLU 92 Cb 0.33 0.16 -0.07 0.00 0.63 0.00 0.00 28.75 29.79 1soy h GLU 92 CO -0.32 -0.46 0.44 1.96 -0.73 0.00 0.00 179.01 179.91 1soy h GLN 93 N -0.71 0.72 0.48 1.92 4.20 -0.93 0.71 115.11 121.51 1soy h GLN 93 Ca -0.03 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.62 1soy h GLN 93 Cb 0.63 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 28.25 1soy h GLN 93 CO -0.04 0.48 -0.27 0.00 -0.67 0.00 0.00 178.83 178.33 1soy h ALA 94 N 1.43 -0.70 -0.61 3.87 0.00 -0.72 -0.45 119.26 122.09 1soy h ALA 94 Ca 0.37 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 55.06 1soy h ALA 94 Cb 0.33 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 1soy h ALA 94 CO -0.24 -0.90 0.05 0.00 0.00 0.00 0.00 179.25 178.16 1soy h ALA 95 N -0.21 0.81 -0.53 0.00 0.00 -0.88 -1.89 119.26 116.57 1soy h ALA 95 Ca -0.06 -0.28 0.06 0.00 0.00 0.00 0.00 54.91 54.62 1soy h ALA 95 Cb 0.56 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1soy h ALA 95 CO 0.08 0.61 0.24 1.15 0.00 0.00 0.00 179.25 181.33 1soy h THR 96 N 0.94 0.90 0.00 0.00 2.02 -0.90 -0.65 112.91 115.22 1soy h THR 96 Ca 0.18 -0.16 -0.03 0.00 0.77 0.00 0.00 66.41 67.17 1soy h THR 96 Cb 0.49 0.39 -0.00 0.00 -1.74 0.00 0.00 68.15 67.29 1soy h THR 96 CO 0.02 0.08 -0.13 0.06 0.37 0.00 0.00 175.52 175.92 1soy h GLN 97 N 0.47 0.00 0.28 6.66 3.07 -0.67 0.13 115.11 125.05 1soy h GLN 97 Ca 0.25 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.97 1soy h GLN 97 Cb 0.20 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.77 1soy h GLN 97 CO -0.20 0.13 -0.14 1.96 0.09 0.00 0.00 178.83 180.68 1soy h GLN 98 N 0.00 -0.36 0.06 0.06 1.08 -1.14 -3.41 115.11 111.40 1soy h GLN 98 Ca -0.00 0.02 -0.23 0.00 -1.45 0.00 0.00 58.65 56.99 1soy h GLN 98 Cb 0.69 0.08 0.02 0.00 -0.05 0.00 0.00 27.48 28.23 1soy h GLN 98 CO 0.02 -0.09 -0.95 0.00 -0.95 0.00 0.00 178.83 176.86 1soy h ALA 99 N -0.78 0.03 -1.06 3.87 0.00 -0.96 -3.49 119.26 116.87 1soy h ALA 99 Ca -0.04 -0.68 0.00 0.00 0.00 0.00 0.00 54.91 54.19 1soy h ALA 99 Cb 0.44 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1soy h ALA 99 CO 0.06 0.54 0.00 0.41 0.00 0.00 0.00 179.25 180.26 1soy n GLY 100 N 1.26 0.80 3.49 0.00 0.00 0.44 -5.06 105.19 106.12 1soy n GLY 100 Ca -0.12 -0.49 -0.14 0.00 0.00 0.00 0.00 46.02 45.26 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 -3.67 1.09 -0.90 1.61 2.56 -1.24 -5.08 118.70 113.06 1soy s GLU 101 Ca 0.00 -0.07 -0.25 0.00 0.00 0.00 0.00 54.97 54.66 1soy s GLU 101 Cb 0.00 0.51 0.03 0.00 2.00 0.00 0.00 34.13 36.67 1soy s GLU 101 CO 0.00 -0.41 1.47 0.99 -0.56 0.00 0.00 175.26 176.75 1soy s THR 102 N -2.29 3.78 -0.74 -1.70 2.01 -1.26 -3.90 115.64 111.54 1soy s THR 102 Ca -0.05 -0.30 -0.09 0.00 0.31 0.00 0.00 61.69 61.56 1soy s THR 102 Cb -0.00 -4.85 0.19 0.00 0.01 0.00 0.00 72.50 67.84 1soy s THR 102 CO -0.01 -1.76 0.62 -0.69 -0.69 0.00 0.00 174.62 172.09 1soy s VAL 103 N 5.93 4.78 0.33 3.82 1.01 -1.26 -4.96 120.40 130.04 1soy s VAL 103 Ca 0.46 -2.68 0.03 0.00 0.00 0.00 0.00 61.98 59.79 1soy s VAL 103 Cb -0.04 -4.01 -0.02 0.00 0.00 0.00 0.00 36.38 32.31 1soy s VAL 103 CO 0.00 -0.96 0.34 -0.94 0.00 0.00 0.00 175.10 173.54 1soy s SER 104 N 1.52 1.28 -0.14 3.32 1.04 -1.26 -4.41 113.70 115.04 1soy s SER 104 Ca 0.17 -1.63 0.01 0.00 0.48 0.00 0.00 55.95 54.98 1soy s SER 104 Cb -0.15 0.58 -0.09 0.00 0.10 0.00 0.00 66.02 66.46 1soy s SER 104 CO -0.06 -1.13 -0.13 0.33 0.98 0.00 0.00 173.24 173.22 1soy n PHE 105 N -0.57 0.00 0.39 5.02 -0.00 -1.26 -4.79 117.46 116.25 1soy n PHE 105 Ca 0.05 0.00 0.05 0.00 -0.00 0.00 0.00 57.45 57.54 1soy n PHE 105 Cb 0.62 -0.55 0.04 0.00 -0.00 0.00 0.00 39.48 39.59 1soy n PHE 105 CO 0.00 0.00 0.00 -2.13 -0.00 0.00 0.00 176.76 174.63