#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 4.63 -0.12 6.12 3.02 -1.26 -4.90 115.26 122.75 1soy n ASN 2 Ca 0.00 -3.25 -0.12 0.00 -0.03 0.00 0.00 54.58 51.18 1soy n ASN 2 Cb 0.00 -1.03 -0.03 0.00 -0.61 0.00 0.00 39.78 38.11 1soy n ASN 2 CO 0.00 0.00 0.00 -0.78 -2.62 0.00 0.00 177.26 173.86 1soy h ASP 3 N 5.54 0.79 -0.47 6.41 3.58 -1.98 -1.60 116.42 128.69 1soy h ASP 3 Ca 0.18 -0.41 -0.04 0.00 0.42 0.00 0.00 57.03 57.18 1soy h ASP 3 Cb 0.74 -0.22 -0.02 0.00 1.72 0.00 0.00 39.33 41.55 1soy h ASP 3 CO 0.96 1.03 0.14 -1.28 -2.88 0.00 0.00 179.24 177.21 1soy h SER 4 N 0.56 0.70 0.39 2.28 0.87 -1.98 0.10 113.55 116.46 1soy h SER 4 Ca 0.08 -0.21 -0.00 0.00 -1.23 0.00 0.00 61.79 60.42 1soy h SER 4 Cb 0.74 -0.18 -0.03 0.00 -0.44 0.00 0.00 62.40 62.49 1soy h SER 4 CO 0.06 0.73 -0.44 -0.33 -0.53 0.00 0.00 176.83 176.32 1soy h GLU 5 N 0.63 -0.82 -0.06 2.24 4.39 -1.95 -0.80 114.58 118.21 1soy h GLU 5 Ca 0.15 0.06 0.03 0.00 0.34 0.00 0.00 59.36 59.94 1soy h GLU 5 Cb 0.28 0.19 -0.06 0.00 -0.10 0.00 0.00 28.75 29.06 1soy h GLU 5 CO -0.00 -0.55 -0.44 0.35 -1.16 0.00 0.00 179.01 177.21 1soy h PHE 6 N -0.86 -1.26 -0.62 4.33 3.57 -1.26 -1.79 116.94 119.05 1soy h PHE 6 Ca -0.03 0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.43 1soy h PHE 6 Cb 0.77 0.56 -0.03 0.00 2.79 0.00 0.00 35.95 40.05 1soy h PHE 6 CO -0.26 -0.50 0.08 0.45 -2.23 0.00 0.00 178.31 175.86 1soy h HIS 7 N -0.55 1.08 0.31 0.41 3.86 -0.93 0.22 115.15 119.55 1soy h HIS 7 Ca 0.05 -0.15 -0.02 0.00 -1.16 0.00 0.00 60.37 59.10 1soy h HIS 7 Cb 0.65 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 28.83 1soy h HIS 7 CO -0.47 0.92 -0.15 0.00 0.86 0.00 0.00 177.93 179.10 1soy h ARG 8 N 0.95 -0.40 -0.63 2.45 3.08 -1.14 -1.88 114.38 116.82 1soy h ARG 8 Ca 0.19 0.03 -0.02 0.00 0.07 0.00 0.00 59.98 60.25 1soy h ARG 8 Cb 0.44 0.09 -0.03 0.00 0.08 0.00 0.00 29.97 30.55 1soy h ARG 8 CO 0.01 -0.17 0.32 -0.07 -1.07 0.00 0.00 179.97 178.98 1soy h LEU 9 N -0.55 0.81 -1.17 3.04 3.38 -1.20 -1.95 115.31 117.67 1soy h LEU 9 Ca -0.04 -0.12 -0.04 0.00 0.09 0.00 0.00 57.88 57.77 1soy h LEU 9 Cb 0.41 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1soy h LEU 9 CO 0.07 0.70 0.18 0.00 0.09 0.00 0.00 178.44 179.48 1soy h ALA 10 N 1.14 1.34 -0.45 1.53 0.00 -1.01 -1.85 119.26 119.96 1soy h ALA 10 Ca 0.22 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1soy h ALA 10 Cb 0.09 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1soy h ALA 10 CO -0.03 0.49 0.26 0.22 0.00 0.00 0.00 179.25 180.19 1soy h ASP 11 N 0.75 0.55 -1.00 0.00 3.58 -0.92 -1.75 116.42 117.64 1soy h ASP 11 Ca 0.18 -0.07 0.07 0.00 0.42 0.00 0.00 57.03 57.62 1soy h ASP 11 Cb 0.19 -0.14 -0.07 0.00 1.72 0.00 0.00 39.33 41.04 1soy h ASP 11 CO -0.01 0.46 0.65 1.56 -2.88 0.00 0.00 179.24 179.01 1soy h GLN 12 N 0.59 1.13 0.24 0.28 1.08 -0.92 -1.91 115.11 115.61 1soy h GLN 12 Ca 0.16 -0.07 -0.01 0.00 -1.45 0.00 0.00 58.65 57.28 1soy h GLN 12 Cb 0.02 -0.25 0.00 0.00 -0.05 0.00 0.00 27.48 27.20 1soy h GLN 12 CO -0.03 0.75 -0.12 -0.07 -0.95 0.00 0.00 178.83 178.40 1soy h LEU 13 N 1.16 -0.30 -0.78 1.46 3.38 -1.04 -1.83 115.31 117.36 1soy h LEU 13 Ca 0.43 0.01 0.11 0.00 0.09 0.00 0.00 57.88 58.53 1soy h LEU 13 Cb 0.18 0.08 -0.13 0.00 0.09 0.00 0.00 40.66 40.89 1soy h LEU 13 CO -0.17 -0.21 -0.44 -0.50 0.09 0.00 0.00 178.44 177.21 1soy h TRP 14 N -0.34 -1.29 -0.12 1.13 6.55 -0.87 0.25 115.95 121.27 1soy h TRP 14 Ca -0.03 0.10 0.00 0.00 0.95 0.00 0.00 58.89 59.91 1soy h TRP 14 Cb 0.27 0.67 -0.01 0.00 -0.86 0.00 0.00 29.16 29.23 1soy h TRP 14 CO -0.07 -0.41 0.08 -0.07 -1.05 0.00 0.00 178.44 176.92 1soy h LEU 15 N -0.11 0.14 -0.29 -4.49 3.38 -1.35 -2.47 115.31 110.10 1soy h LEU 15 Ca 0.24 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.16 1soy h LEU 15 Cb 0.55 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 1soy h LEU 15 CO -0.83 0.12 0.07 0.74 0.09 0.00 0.00 178.44 178.63 1soy h THR 16 N 0.15 1.22 0.10 0.22 2.02 -0.42 0.13 112.91 116.32 1soy h THR 16 Ca 0.04 -0.73 -0.00 0.00 0.77 0.00 0.00 66.41 66.49 1soy h THR 16 Cb -0.00 1.14 -0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1soy h THR 16 CO -0.01 0.24 -0.07 0.40 0.37 0.00 0.00 175.52 176.46 1soy h ILE 17 N 0.31 0.86 -0.12 3.11 2.04 -0.60 -1.13 117.51 121.98 1soy h ILE 17 Ca 0.09 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.99 1soy h ILE 17 Cb 0.30 0.86 -0.04 0.00 -0.74 0.00 0.00 36.82 37.19 1soy h ILE 17 CO 0.00 0.00 -0.11 -0.08 0.00 0.00 0.00 178.15 177.96 1soy h GLU 18 N -0.16 -0.12 -0.51 2.37 4.81 -1.36 -2.38 114.58 117.22 1soy h GLU 18 Ca -0.01 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1soy h GLU 18 Cb 0.14 0.03 -0.03 0.00 0.63 0.00 0.00 28.75 29.53 1soy h GLU 18 CO 0.00 -0.08 0.32 1.49 -0.73 0.00 0.00 179.01 180.02 1soy h GLU 19 N -0.13 0.69 -0.49 1.92 4.81 -0.80 0.17 114.58 120.75 1soy h GLU 19 Ca 0.08 -0.05 -0.12 0.00 -0.13 0.00 0.00 59.36 59.14 1soy h GLU 19 Cb 0.25 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 1soy h GLU 19 CO -0.20 0.48 -0.16 -0.09 -0.73 0.00 0.00 179.01 178.30 1soy h ARG 20 N 0.69 0.95 0.65 1.92 9.65 -1.16 -1.50 114.38 125.58 1soy h ARG 20 Ca 0.19 -0.37 -0.03 0.00 -1.10 0.00 0.00 59.98 58.66 1soy h ARG 20 Cb -0.04 -0.05 0.01 0.00 -1.39 0.00 0.00 29.97 28.49 1soy h ARG 20 CO -0.04 1.03 -0.31 -0.07 2.80 0.00 0.00 179.97 183.38 1soy h LEU 21 N 0.83 -0.74 -1.21 3.80 3.38 -1.20 -3.28 115.31 116.89 1soy h LEU 21 Ca 0.12 -0.00 0.17 0.00 0.09 0.00 0.00 57.88 58.25 1soy h LEU 21 Cb 0.72 0.19 -0.08 0.00 0.09 0.00 0.00 40.66 41.58 1soy h LEU 21 CO 0.06 -0.46 0.60 -0.78 0.09 0.00 0.00 178.44 177.95 1soy h ASP 22 N -0.98 0.69 0.03 -0.43 3.58 -0.65 -1.76 116.42 116.90 1soy h ASP 22 Ca -0.09 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.42 1soy h ASP 22 Cb 0.70 -0.07 0.00 0.00 1.72 0.00 0.00 39.33 41.68 1soy h ASP 22 CO 0.15 0.31 0.00 -0.67 -2.88 0.00 0.00 179.24 176.15 1soy n ASP 23 N -4.62 0.00 -4.71 2.28 2.03 -0.57 -4.76 116.55 106.20 1soy n ASP 23 Ca 0.20 -0.70 -0.42 0.00 0.52 0.00 0.00 54.79 54.39 1soy n ASP 23 Cb 0.53 -0.02 -0.03 0.00 -0.72 0.00 0.00 41.12 40.88 1soy n ASP 23 CO 0.00 0.00 0.00 0.86 -1.92 0.00 0.00 177.20 176.14 1soy s TRP 24 N -2.04 3.44 -0.06 -0.67 -0.11 -0.66 -5.03 118.94 113.80 1soy s TRP 24 Ca 0.35 1.35 0.05 0.00 1.22 0.00 0.00 56.10 59.07 1soy s TRP 24 Cb 0.16 -3.37 -0.02 0.00 -1.50 0.00 0.00 33.47 28.74 1soy s TRP 24 CO 0.28 -1.08 -0.21 -0.51 -4.62 0.00 0.00 176.95 170.81 1soy s ASP 25 N 1.11 3.43 0.00 5.86 1.01 -1.26 -4.89 116.67 121.93 1soy s ASP 25 Ca 0.57 -0.40 0.00 0.00 0.71 0.00 0.00 52.55 53.43 1soy s ASP 25 Cb -0.27 -0.87 0.00 0.00 1.01 0.00 0.00 42.92 42.79 1soy s ASP 25 CO 0.28 0.27 0.00 0.61 0.21 0.00 0.00 175.17 176.54 1soy n GLY 26 N 2.78 1.90 0.09 0.21 0.00 -1.26 -5.00 105.19 103.91 1soy n GLY 26 Ca -0.17 -0.30 -0.04 0.00 0.00 0.00 0.00 46.02 45.51 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 0.00 -1.51 1.61 3.58 -2.04 -3.46 116.42 114.60 1soy h ASP 27 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1soy h ASP 27 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 1soy h ASP 27 CO 0.00 0.85 0.00 -1.54 -2.88 0.00 0.00 179.24 175.67 1soy n SER 28 N -3.35 0.00 -3.32 2.28 3.41 -1.26 -5.15 113.62 106.23 1soy n SER 28 Ca 0.00 -0.44 -0.18 0.00 -0.26 0.00 0.00 58.87 57.99 1soy n SER 28 Cb 0.87 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.75 1soy n SER 28 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1soy s ASP 29 N -1.00 1.46 -0.30 4.04 2.15 -1.26 -5.02 116.67 116.74 1soy s ASP 29 Ca 0.00 -1.69 -0.07 0.00 0.43 0.00 0.00 52.55 51.23 1soy s ASP 29 Cb 0.00 0.59 0.17 0.00 -0.30 0.00 0.00 42.92 43.38 1soy s ASP 29 CO 0.00 -1.13 0.71 -0.51 -0.17 0.00 0.00 175.17 174.07 1soy s ILE 30 N -3.32 -0.86 -0.28 4.11 1.10 -1.26 -3.90 121.20 116.78 1soy s ILE 30 Ca 0.38 0.00 0.03 0.00 -0.51 0.00 0.00 60.65 60.55 1soy s ILE 30 Cb 0.02 -1.00 0.07 0.00 0.15 0.00 0.00 42.46 41.70 1soy s ILE 30 CO 0.26 0.00 -0.05 -1.81 -2.11 0.00 0.00 174.94 171.22 1soy s ASP 31 N 2.84 4.41 0.10 4.50 1.01 0.19 -4.88 116.67 124.83 1soy s ASP 31 Ca 0.08 -1.55 -0.22 0.00 0.71 0.00 0.00 52.55 51.57 1soy s ASP 31 Cb -0.13 -1.48 -0.07 0.00 1.01 0.00 0.00 42.92 42.25 1soy s ASP 31 CO -0.19 -0.25 0.66 0.00 0.21 0.00 0.00 175.17 175.60 1soy s GLU 33 N -0.94 3.04 -0.32 0.00 0.41 0.84 -4.94 118.70 116.78 1soy s GLU 33 Ca 0.32 -0.37 -0.01 0.00 -0.41 0.00 0.00 54.97 54.50 1soy s GLU 33 Cb -0.21 -2.85 0.07 0.00 -1.78 0.00 0.00 34.13 29.36 1soy s GLU 33 CO 0.22 0.71 0.04 0.42 -0.49 0.00 0.00 175.26 176.16 1soy s ILE 34 N -0.91 2.92 0.42 -1.63 -1.09 -1.26 -1.70 121.20 117.94 1soy s ILE 34 Ca 0.14 -1.64 0.03 0.00 -2.23 0.00 0.00 60.65 56.94 1soy s ILE 34 Cb -0.11 -2.80 -0.01 0.00 -1.58 0.00 0.00 42.46 37.96 1soy s ILE 34 CO 0.03 -0.27 0.11 0.59 -1.23 0.00 0.00 174.94 174.17 1soy n ASN 35 N 4.56 1.68 -4.56 3.58 3.02 -0.55 -5.03 115.26 117.98 1soy n ASN 35 Ca -0.09 -3.15 -0.35 0.00 -0.03 0.00 0.00 54.58 50.96 1soy n ASN 35 Cb 0.43 0.88 -0.04 0.00 -0.61 0.00 0.00 39.78 40.43 1soy n ASN 35 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 1soy s GLY 36 N -3.52 0.49 -0.18 7.41 0.00 -1.26 -1.55 107.32 108.70 1soy s GLY 36 Ca 0.16 -1.34 0.00 0.00 0.00 0.00 0.00 44.72 43.54 1soy s GLY 36 CO 0.11 3.19 0.00 0.61 0.00 0.00 0.00 173.10 177.01 1soy n GLY 37 N 6.25 0.40 2.77 0.20 0.00 -1.26 -5.04 105.19 108.50 1soy n GLY 37 Ca 0.26 -0.90 -0.15 0.00 0.00 0.00 0.00 46.02 45.23 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 -2.08 -0.04 -0.12 1.61 1.01 -0.59 -3.88 120.40 116.30 1soy s VAL 38 Ca 0.00 0.22 -0.01 0.00 0.00 0.00 0.00 61.98 62.19 1soy s VAL 38 Cb 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 36.38 36.26 1soy s VAL 38 CO 0.00 0.10 -0.09 -0.76 0.00 0.00 0.00 175.10 174.35 1soy s LEU 39 N 1.14 2.98 -0.15 3.92 1.43 -0.07 -1.48 118.68 126.46 1soy s LEU 39 Ca -0.08 -0.20 0.00 0.00 -1.03 0.00 0.00 54.13 52.83 1soy s LEU 39 Cb -0.13 -1.68 0.02 0.00 0.03 0.00 0.00 46.19 44.43 1soy s LEU 39 CO -0.03 0.21 -0.13 -0.89 0.23 0.00 0.00 176.35 175.74 1soy s THR 40 N 0.08 1.52 -0.26 5.49 2.01 -0.69 -0.56 115.64 123.23 1soy s THR 40 Ca -0.03 -0.61 -0.16 0.00 0.31 0.00 0.00 61.69 61.20 1soy s THR 40 Cb -0.14 -1.44 -0.03 0.00 0.01 0.00 0.00 72.50 70.90 1soy s THR 40 CO 0.04 0.44 0.45 -0.63 -0.69 0.00 0.00 174.62 174.23 1soy s ILE 41 N 1.51 5.13 -0.08 1.82 1.01 0.78 -0.12 121.20 131.25 1soy s ILE 41 Ca 0.05 0.74 0.02 0.00 0.00 0.00 0.00 60.65 61.46 1soy s ILE 41 Cb -0.13 -3.76 0.01 0.00 0.01 0.00 0.00 42.46 38.59 1soy s ILE 41 CO -0.10 0.13 -0.15 0.42 0.00 0.00 0.00 174.94 175.24 1soy s THR 42 N 2.11 1.35 0.39 2.92 -4.23 -0.36 -1.85 115.64 115.96 1soy s THR 42 Ca 0.18 -0.60 0.08 0.00 -1.18 0.00 0.00 61.69 60.17 1soy s THR 42 Cb -0.16 -1.22 -0.07 0.00 1.34 0.00 0.00 72.50 72.39 1soy s THR 42 CO 0.09 0.41 -0.02 0.72 -0.54 0.00 0.00 174.62 175.28 1soy s PHE 43 N 0.67 2.46 0.43 3.99 -0.12 -1.26 -0.64 117.98 123.52 1soy s PHE 43 Ca -0.14 -0.63 0.17 0.00 -0.05 0.00 0.00 56.93 56.28 1soy s PHE 43 Cb -0.16 -1.64 1.05 0.00 -0.63 0.00 0.00 43.02 41.64 1soy s PHE 43 CO 0.04 0.48 1.98 1.05 -0.05 0.00 0.00 175.22 178.72 1soy h GLU 44 N 1.86 0.00 0.00 1.99 -0.00 -1.96 -1.56 114.58 114.91 1soy h GLU 44 Ca -0.43 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.93 1soy h GLU 44 Cb 1.24 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.99 1soy h GLU 44 CO 0.77 0.20 0.00 0.09 -0.00 0.00 0.00 179.01 180.07 1soy n ASN 45 N -4.14 0.00 0.00 3.06 3.02 -1.26 -4.86 115.26 111.08 1soy n ASN 45 Ca -0.02 0.07 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1soy n ASN 45 Cb 0.27 -0.25 0.00 0.00 -0.61 0.00 0.00 39.78 39.19 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 -0.40 1.13 2.31 7.41 0.00 -0.59 -5.01 105.19 110.04 1soy n GLY 46 Ca 0.05 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.93 1soy n GLY 46 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1soy n SER 47 N 0.00 0.77 -3.15 1.61 2.88 -1.25 -5.01 113.62 109.47 1soy n SER 47 Ca 0.00 -1.66 0.04 0.00 -1.33 0.00 0.00 58.87 55.92 1soy n SER 47 Cb 0.00 -0.39 -0.00 0.00 -0.75 0.00 0.00 64.21 63.06 1soy n SER 47 CO 0.00 0.00 0.00 -1.59 -1.23 0.00 0.00 175.04 172.22 1soy s LYS 48 N -4.04 0.55 -0.24 -1.46 0.00 -1.26 -4.34 119.74 108.96 1soy s LYS 48 Ca 0.40 0.48 -0.06 0.00 0.00 0.00 0.00 55.97 56.79 1soy s LYS 48 Cb -0.02 0.23 -0.02 0.00 0.00 0.00 0.00 37.83 38.02 1soy s LYS 48 CO 0.26 -1.01 0.04 0.42 0.00 0.00 0.00 175.35 175.06 1soy s ILE 49 N 2.78 4.08 -0.15 3.79 -1.09 -0.77 -4.77 121.20 125.07 1soy s ILE 49 Ca 0.11 -0.25 -0.01 0.00 -2.23 0.00 0.00 60.65 58.27 1soy s ILE 49 Cb -0.09 -2.90 -0.02 0.00 -1.58 0.00 0.00 42.46 37.87 1soy s ILE 49 CO -0.25 0.36 -0.10 -0.51 -1.23 0.00 0.00 174.94 173.21 1soy s ILE 50 N 1.58 3.24 -0.10 2.92 1.10 -0.49 -0.16 121.20 129.30 1soy s ILE 50 Ca 0.06 -0.59 0.02 0.00 -0.51 0.00 0.00 60.65 59.64 1soy s ILE 50 Cb -0.15 -2.39 0.01 0.00 0.15 0.00 0.00 42.46 40.09 1soy s ILE 50 CO 0.02 0.51 -0.16 -0.63 -2.11 0.00 0.00 174.94 172.56 1soy s ILE 51 N 0.50 1.53 0.23 2.00 1.01 0.27 -1.66 121.20 125.08 1soy s ILE 51 Ca -0.07 -0.68 -0.23 0.00 0.00 0.00 0.00 60.65 59.67 1soy s ILE 51 Cb -0.15 -1.37 0.04 0.00 0.01 0.00 0.00 42.46 40.98 1soy s ILE 51 CO 0.04 0.44 0.81 0.21 0.00 0.00 0.00 174.94 176.44 1soy s ASN 52 N 0.76 -0.24 -0.21 3.58 3.04 -1.25 -0.89 114.94 119.74 1soy s ASN 52 Ca -0.11 -0.52 -0.16 0.00 0.04 0.00 0.00 52.86 52.11 1soy s ASN 52 Cb -0.16 0.64 0.06 0.00 -1.54 0.00 0.00 41.25 40.25 1soy s ASN 52 CO 0.02 -1.17 0.54 -0.60 -3.04 0.00 0.00 177.10 172.84 1soy s ARG 53 N -3.68 0.59 -0.20 0.43 3.52 -1.25 -1.75 118.95 116.61 1soy s ARG 53 Ca 0.11 0.84 -0.13 0.00 -0.13 0.00 0.00 55.73 56.42 1soy s ARG 53 Cb -0.04 0.21 -0.05 0.00 -1.56 0.00 0.00 34.95 33.51 1soy s ARG 53 CO 0.05 -0.11 0.26 -0.65 -0.81 0.00 0.00 175.30 174.04 1soy s GLN 54 N 0.75 4.18 0.32 5.12 -1.52 -1.26 -5.01 119.66 122.24 1soy s GLN 54 Ca -0.04 -0.02 0.01 0.00 -1.95 0.00 0.00 55.36 53.37 1soy s GLN 54 Cb -0.05 -3.48 0.57 0.00 -0.22 0.00 0.00 33.01 29.83 1soy s GLN 54 CO -0.06 0.13 1.95 0.93 -0.25 0.00 0.00 175.29 178.00 1soy h GLU 55 N 7.06 0.94 -7.23 2.91 5.08 -2.00 -3.42 114.58 117.92 1soy h GLU 55 Ca -0.39 -0.06 -0.48 0.00 -1.00 0.00 0.00 59.36 57.43 1soy h GLU 55 Cb 1.16 -0.21 0.03 0.00 0.50 0.00 0.00 28.75 30.23 1soy h GLU 55 CO 0.72 0.62 0.39 -1.25 -1.00 0.00 0.00 179.01 178.49 1soy s PRO 56 N -5.83 3.79 0.32 2.33 0.04 -1.26 -4.91 135.00 129.47 1soy s PRO 56 Ca -0.11 0.93 0.00 0.00 0.04 0.00 0.00 61.00 61.86 1soy s PRO 56 Cb 0.19 -2.11 0.00 0.00 0.04 0.00 0.00 34.50 32.62 1soy s PRO 56 CO 0.79 -0.41 0.00 1.28 0.04 0.00 0.00 177.00 178.70 1soy n LEU 57 N -1.92 -3.47 -1.68 -3.56 4.32 -1.26 -4.76 117.00 104.66 1soy n LEU 57 Ca 0.07 2.19 -0.02 0.00 -0.02 0.00 0.00 56.01 58.23 1soy n LEU 57 Cb 0.54 -1.82 -0.02 0.00 -1.62 0.00 0.00 43.42 40.49 1soy n LEU 57 CO 0.49 -0.06 0.91 1.41 -1.22 0.00 0.00 177.39 178.92 1soy n HIS 58 N -0.36 0.00 -3.85 -1.77 8.25 -1.26 -4.84 115.22 111.39 1soy n HIS 58 Ca 0.00 -0.88 -0.09 0.00 -0.26 0.00 0.00 57.72 56.49 1soy n HIS 58 Cb 0.00 -0.61 -0.08 0.00 1.12 0.00 0.00 29.99 30.42 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 0.56 0.80 0.31 -0.41 -2.07 -1.26 -4.69 119.66 112.89 1soy s GLN 59 Ca 0.09 -0.85 0.10 0.00 -1.82 0.00 0.00 55.36 52.88 1soy s GLN 59 Cb 0.04 0.33 -0.05 0.00 -1.09 0.00 0.00 33.01 32.24 1soy s GLN 59 CO 0.00 -0.25 -0.10 0.08 -1.32 0.00 0.00 175.29 173.70 1soy s VAL 60 N -3.45 2.57 0.13 3.63 1.01 -1.06 -4.37 120.40 118.86 1soy s VAL 60 Ca 0.02 -2.20 0.04 0.00 0.00 0.00 0.00 61.98 59.83 1soy s VAL 60 Cb 0.03 -2.56 -0.04 0.00 0.00 0.00 0.00 36.38 33.81 1soy s VAL 60 CO -0.09 -0.30 0.15 -1.66 0.00 0.00 0.00 175.10 173.20 1soy s TRP 61 N -2.51 3.25 -0.08 5.22 1.48 -0.72 -0.38 118.94 125.20 1soy s TRP 61 Ca 0.32 0.05 -0.03 0.00 -1.06 0.00 0.00 56.10 55.38 1soy s TRP 61 Cb -0.02 -1.59 0.04 0.00 -1.16 0.00 0.00 33.47 30.74 1soy s TRP 61 CO 0.17 0.53 0.16 -0.48 -4.06 0.00 0.00 176.95 173.26 1soy s LEU 62 N -2.89 0.41 0.08 -4.66 2.34 -0.64 -3.76 118.68 109.57 1soy s LEU 62 Ca 0.31 0.33 0.10 0.00 0.06 0.00 0.00 54.13 54.93 1soy s LEU 62 Cb -0.11 0.36 -0.03 0.00 -0.56 0.00 0.00 46.19 45.84 1soy s LEU 62 CO 0.24 -0.18 -0.26 0.00 -1.06 0.00 0.00 176.35 175.08 1soy s ALA 63 N 1.59 2.29 0.00 1.48 0.00 -0.66 -1.36 121.76 125.09 1soy s ALA 63 Ca -0.05 -1.35 0.00 0.00 0.00 0.00 0.00 51.96 50.56 1soy s ALA 63 Cb -0.12 -0.43 0.00 0.00 0.00 0.00 0.00 23.12 22.57 1soy s ALA 63 CO -0.06 0.53 0.00 0.25 0.00 0.00 0.00 175.76 176.48 1soy n THR 64 N 1.41 0.00 0.13 0.00 -2.24 -1.26 -1.39 114.28 110.92 1soy n THR 64 Ca -0.17 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.56 1soy n THR 64 Cb 0.52 0.00 -0.02 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 -0.32 0.00 -0.78 3.11 -1.88 -3.44 116.57 113.26 1soy h LYS 65 Ca 0.00 0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.86 1soy h LYS 65 Cb 0.00 0.07 0.00 0.00 -1.00 0.00 0.00 32.23 31.30 1soy h LYS 65 CO 0.00 -0.21 -0.45 0.94 -2.81 0.00 0.00 179.45 176.92 1soy n GLN 66 N -2.91 2.99 0.00 1.90 7.27 -1.26 -5.04 117.38 120.34 1soy n GLN 66 Ca -0.04 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.03 1soy n GLN 66 Cb 0.13 -0.73 0.00 0.00 2.41 0.00 0.00 30.24 32.06 1soy n GLN 66 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1soy n GLY 67 N 1.23 1.65 0.87 1.69 0.00 -1.26 -5.10 105.19 104.27 1soy n GLY 67 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 3.93 -3.55 3.74 -0.02 0.00 -1.26 -4.72 105.19 103.31 1soy n GLY 68 Ca 0.00 -1.04 -0.04 0.00 0.00 0.00 0.00 46.02 44.94 1soy n GLY 68 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1soy s TYR 69 N -4.59 -0.15 0.32 1.61 5.04 -0.47 -4.96 117.35 114.14 1soy s TYR 69 Ca 0.00 -0.15 0.01 0.00 -2.44 0.00 0.00 57.07 54.49 1soy s TYR 69 Cb 0.00 0.63 -0.03 0.00 0.35 0.00 0.00 41.96 42.91 1soy s TYR 69 CO 0.00 -0.82 0.51 -3.38 -1.34 0.00 0.00 175.55 170.52 1soy s HIS 70 N -3.29 3.49 -0.02 4.97 -3.43 -1.26 -1.61 115.29 114.14 1soy s HIS 70 Ca 0.12 0.31 0.00 0.00 -0.80 0.00 0.00 55.06 54.69 1soy s HIS 70 Cb -0.01 -1.86 0.02 0.00 -1.43 0.00 0.00 32.58 29.30 1soy s HIS 70 CO 0.02 0.19 -0.00 -0.59 -2.00 0.00 0.00 174.74 172.35 1soy s PHE 71 N -2.22 0.21 0.52 0.38 -0.71 0.49 -1.40 117.98 115.24 1soy s PHE 71 Ca 0.39 0.01 0.07 0.00 -1.04 0.00 0.00 56.93 56.37 1soy s PHE 71 Cb -0.10 -0.27 0.04 0.00 -1.21 0.00 0.00 43.02 41.48 1soy s PHE 71 CO 0.34 -0.08 0.54 -0.51 -1.34 0.00 0.00 175.22 174.17 1soy s ASP 72 N 0.65 4.93 -0.18 1.98 1.01 -0.57 -2.57 116.67 121.92 1soy s ASP 72 Ca -0.06 -0.96 -0.04 0.00 0.71 0.00 0.00 52.55 52.20 1soy s ASP 72 Cb -0.09 0.11 -0.02 0.00 1.01 0.00 0.00 42.92 43.93 1soy s ASP 72 CO -0.01 -1.07 -0.04 -0.22 0.21 0.00 0.00 175.17 174.03 1soy s LEU 73 N -4.38 3.06 0.00 1.23 2.96 -1.26 -0.01 118.68 120.27 1soy s LEU 73 Ca 0.47 -0.26 0.00 0.00 -0.22 0.00 0.00 54.13 54.12 1soy s LEU 73 Cb -0.04 -1.75 0.00 0.00 0.50 0.00 0.00 46.19 44.90 1soy s LEU 73 CO 0.29 0.08 0.00 0.29 -1.32 0.00 0.00 176.35 175.69 1soy n LYS 74 N 4.11 0.00 0.08 1.98 5.02 -0.54 -4.96 118.16 123.85 1soy n LYS 74 Ca -0.18 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.11 1soy n LYS 74 Cb 0.52 -0.01 0.00 0.00 -0.02 0.00 0.00 35.03 35.51 1soy n LYS 74 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1soy n GLY 75 N 2.72 -0.15 0.48 0.72 0.00 -1.26 -4.86 105.19 102.84 1soy n GLY 75 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.07 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 -3.30 2.23 -3.67 1.61 8.00 -1.26 -4.97 116.55 115.19 1soy n ASP 76 Ca 0.00 -1.64 -0.12 0.00 0.71 0.00 0.00 54.79 53.74 1soy n ASP 76 Cb 0.05 -0.08 -0.12 0.00 -0.02 0.00 0.00 41.12 40.95 1soy n ASP 76 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 1soy s GLU 77 N -0.91 0.19 -0.15 -1.24 1.03 -1.26 -5.11 118.70 111.24 1soy s GLU 77 Ca 0.16 0.79 -0.25 0.00 0.03 0.00 0.00 54.97 55.69 1soy s GLU 77 Cb 0.10 0.03 -0.02 0.00 -0.80 0.00 0.00 34.13 33.44 1soy s GLU 77 CO 0.14 -0.27 0.83 -1.58 -1.33 0.00 0.00 175.26 173.04 1soy s TRP 78 N 2.36 3.44 -0.02 4.83 0.52 -1.26 -1.47 118.94 127.34 1soy s TRP 78 Ca -0.00 1.27 0.05 0.00 0.02 0.00 0.00 56.10 57.44 1soy s TRP 78 Cb -0.12 -3.00 -0.01 0.00 -1.15 0.00 0.00 33.47 29.19 1soy s TRP 78 CO -0.09 -0.20 -0.18 0.96 0.02 0.00 0.00 176.95 177.45 1soy s ILE 79 N 2.00 1.43 0.13 2.03 -0.00 0.98 -0.51 121.20 127.26 1soy s ILE 79 Ca 0.39 -0.77 -0.30 0.00 -0.00 0.00 0.00 60.65 59.97 1soy s ILE 79 Cb -0.17 -1.20 -0.06 0.00 -0.00 0.00 0.00 42.46 41.03 1soy s ILE 79 CO 0.13 0.41 1.02 0.00 -0.00 0.00 0.00 174.94 176.50 1soy n ASP 81 N 2.70 7.08 0.00 0.00 2.03 -0.49 -3.70 116.55 124.17 1soy n ASP 81 Ca 0.03 -2.64 0.00 0.00 0.52 0.00 0.00 54.79 52.70 1soy n ASP 81 Cb 0.48 -1.46 0.00 0.00 -0.72 0.00 0.00 41.12 39.42 1soy n ASP 81 CO 0.00 0.00 0.00 -1.14 -1.92 0.00 0.00 177.20 174.14 1soy n ARG 82 N 2.74 0.00 0.26 -0.67 0.00 -1.26 -4.89 116.66 112.83 1soy n ARG 82 Ca 0.60 0.00 0.16 0.00 -0.00 0.00 0.00 57.85 58.61 1soy n ARG 82 Cb 0.54 0.00 0.56 0.00 0.00 0.00 0.00 32.46 33.56 1soy n ARG 82 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 1soy h SER 83 N 0.00 0.00 -2.58 6.15 4.64 -2.00 -3.37 113.55 116.39 1soy h SER 83 Ca 0.00 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.72 1soy h SER 83 Cb 0.00 0.00 -0.40 0.00 -0.31 0.00 0.00 62.40 61.69 1soy h SER 83 CO 0.00 0.00 -0.83 0.61 -0.87 0.00 0.00 176.83 175.74 1soy n GLY 84 N 0.30 2.93 3.56 -0.77 0.00 -1.26 -5.06 105.19 104.89 1soy n GLY 84 Ca 0.01 -1.82 -0.32 0.00 0.00 0.00 0.00 46.02 43.89 1soy n GLY 84 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1soy s GLU 85 N -0.65 2.94 -0.29 1.61 -1.05 -1.24 -4.37 118.70 115.65 1soy s GLU 85 Ca 0.31 -0.73 -0.15 0.00 -0.15 0.00 0.00 54.97 54.25 1soy s GLU 85 Cb 0.03 -5.20 0.14 0.00 -0.44 0.00 0.00 34.13 28.66 1soy s GLU 85 CO -0.18 -3.03 0.88 0.99 0.95 0.00 0.00 175.26 174.88 1soy s THR 86 N 8.32 -0.37 0.00 1.83 2.01 -1.26 -4.32 115.64 121.85 1soy s THR 86 Ca 0.62 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.62 1soy s THR 86 Cb -0.03 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.48 1soy s THR 86 CO -0.02 0.00 0.40 0.33 -0.69 0.00 0.00 174.62 174.65 1soy n PHE 87 N 4.57 0.00 -0.03 4.92 7.35 0.33 -1.78 117.46 132.82 1soy n PHE 87 Ca -0.14 0.00 -0.01 0.00 -0.76 0.00 0.00 57.45 56.54 1soy n PHE 87 Cb 0.54 0.00 0.26 0.00 0.35 0.00 0.00 39.48 40.63 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 0.62 -0.16 -5.13 4.06 -1.98 -1.78 115.95 111.58 1soy h TRP 88 Ca 0.00 -0.07 -0.10 0.00 2.06 0.00 0.00 58.89 60.78 1soy h TRP 88 Cb 0.00 -0.18 -0.01 0.00 -1.00 0.00 0.00 29.16 27.97 1soy h TRP 88 CO 0.00 0.60 -0.34 -0.44 -3.56 0.00 0.00 178.44 174.70 1soy h ASP 89 N 0.56 0.32 -0.15 -3.49 5.19 -1.97 0.35 116.42 117.24 1soy h ASP 89 Ca 0.12 -0.12 -0.11 0.00 -0.62 0.00 0.00 57.03 56.30 1soy h ASP 89 Cb 0.37 -0.09 0.00 0.00 0.18 0.00 0.00 39.33 39.79 1soy h ASP 89 CO 0.01 0.65 -0.34 0.25 -3.12 0.00 0.00 179.24 176.69 1soy h LEU 90 N 0.27 0.55 -0.81 1.55 5.85 -0.80 -2.12 115.31 119.80 1soy h LEU 90 Ca 0.03 -0.57 0.14 0.00 0.84 0.00 0.00 57.88 58.32 1soy h LEU 90 Cb 0.73 -0.16 -0.09 0.00 0.37 0.00 0.00 40.66 41.51 1soy h LEU 90 CO 0.06 1.02 0.40 0.25 -0.34 0.00 0.00 178.44 179.82 1soy h LEU 91 N 0.10 0.47 0.31 2.25 6.46 -1.23 -1.38 115.31 122.29 1soy h LEU 91 Ca -0.00 0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 57.85 1soy h LEU 91 Cb 0.94 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 40.85 1soy h LEU 91 CO 0.07 0.21 -0.51 -0.08 -0.62 0.00 0.00 178.44 177.52 1soy h GLU 92 N 0.59 -0.84 -0.49 1.25 4.81 -0.25 -0.86 114.58 118.79 1soy h GLU 92 Ca 0.43 0.06 0.09 0.00 -0.13 0.00 0.00 59.36 59.81 1soy h GLU 92 Cb 0.59 0.19 -0.08 0.00 0.63 0.00 0.00 28.75 30.09 1soy h GLU 92 CO -0.35 -0.56 0.03 0.37 -0.73 0.00 0.00 179.01 177.77 1soy h GLN 93 N -0.87 0.14 0.41 1.92 4.15 -0.77 0.17 115.11 120.27 1soy h GLN 93 Ca -0.04 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.37 1soy h GLN 93 Cb 0.80 -0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.44 1soy h GLN 93 CO -0.17 0.09 -0.40 0.00 -1.93 0.00 0.00 178.83 176.43 1soy h ALA 94 N 1.43 -0.87 -0.09 3.38 0.00 -1.30 -1.44 119.26 120.36 1soy h ALA 94 Ca 0.25 -0.14 -0.21 0.00 0.00 0.00 0.00 54.91 54.81 1soy h ALA 94 Cb 0.37 0.57 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1soy h ALA 94 CO -0.39 -1.03 -0.78 0.00 0.00 0.00 0.00 179.25 177.05 1soy h ALA 95 N -0.45 0.46 -0.85 0.00 0.00 -0.74 -2.46 119.26 115.21 1soy h ALA 95 Ca -0.04 -0.62 -0.03 0.00 0.00 0.00 0.00 54.91 54.23 1soy h ALA 95 Cb 0.73 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.44 1soy h ALA 95 CO -0.06 0.74 0.41 1.15 0.00 0.00 0.00 179.25 181.49 1soy h THR 96 N 0.37 1.26 -0.04 0.00 2.02 -0.76 0.83 112.91 116.59 1soy h THR 96 Ca -0.05 -0.73 -0.08 0.00 0.77 0.00 0.00 66.41 66.32 1soy h THR 96 Cb 1.38 0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.95 1soy h THR 96 CO 0.14 0.31 -0.36 0.06 0.37 0.00 0.00 175.52 176.05 1soy h GLN 97 N 1.21 0.09 -0.03 6.66 3.07 -1.10 0.19 115.11 125.20 1soy h GLN 97 Ca 0.29 -0.03 -0.06 0.00 0.09 0.00 0.00 58.65 58.94 1soy h GLN 97 Cb 0.12 -0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.67 1soy h GLN 97 CO -0.04 0.44 -0.22 1.96 0.09 0.00 0.00 178.83 181.07 1soy h GLN 98 N 0.08 0.20 -0.18 0.06 1.08 -1.21 -3.39 115.11 111.75 1soy h GLN 98 Ca 0.01 -0.18 -0.15 0.00 -1.45 0.00 0.00 58.65 56.88 1soy h GLN 98 Cb 0.68 0.04 0.00 0.00 -0.05 0.00 0.00 27.48 28.15 1soy h GLN 98 CO 0.05 0.85 -0.49 0.00 -0.95 0.00 0.00 178.83 178.29 1soy h ALA 99 N 0.35 0.30 0.00 3.87 0.00 -0.66 -3.48 119.26 119.64 1soy h ALA 99 Ca -0.02 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1soy h ALA 99 Cb 0.90 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.66 1soy h ALA 99 CO 0.04 0.47 0.00 0.41 0.00 0.00 0.00 179.25 180.17 1soy n GLY 100 N 0.52 1.32 3.76 0.00 0.00 0.64 -4.99 105.19 106.44 1soy n GLY 100 Ca -0.06 -0.35 -0.03 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.02 1.13 -0.03 1.61 -1.05 -1.23 -5.08 118.70 112.02 1soy s GLU 101 Ca 0.00 -0.65 -0.30 0.00 -0.15 0.00 0.00 54.97 53.87 1soy s GLU 101 Cb 0.00 0.37 -0.06 0.00 -0.44 0.00 0.00 34.13 34.00 1soy s GLU 101 CO 0.00 -0.52 1.60 0.99 0.95 0.00 0.00 175.26 178.28 1soy s THR 102 N -2.97 3.55 0.28 1.83 2.01 -1.26 -4.42 115.64 114.65 1soy s THR 102 Ca 0.14 0.76 0.04 0.00 0.31 0.00 0.00 61.69 62.94 1soy s THR 102 Cb -0.01 -3.49 -0.03 0.00 0.01 0.00 0.00 72.50 68.98 1soy s THR 102 CO 0.02 -0.05 0.42 0.54 -0.69 0.00 0.00 174.62 174.87 1soy s VAL 103 N 3.58 5.12 -0.37 3.82 0.11 -1.26 -5.05 120.40 126.35 1soy s VAL 103 Ca 0.71 -0.84 -0.07 0.00 -2.93 0.00 0.00 61.98 58.85 1soy s VAL 103 Cb -0.33 -3.82 0.06 0.00 -1.53 0.00 0.00 36.38 30.75 1soy s VAL 103 CO 0.29 -0.38 0.16 -0.55 -3.33 0.00 0.00 175.10 171.29 1soy s SER 104 N -4.01 5.40 0.00 3.54 0.15 -1.26 -4.84 113.70 112.69 1soy s SER 104 Ca 0.37 -1.33 0.00 0.00 0.70 0.00 0.00 55.95 55.68 1soy s SER 104 Cb -0.09 -1.90 0.00 0.00 -1.71 0.00 0.00 66.02 62.32 1soy s SER 104 CO 0.31 -0.41 0.00 2.22 1.20 0.00 0.00 173.24 176.56 1soy n PHE 105 N 4.82 0.00 -1.11 3.44 -1.74 -1.26 -3.16 117.46 118.44 1soy n PHE 105 Ca -0.11 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.78 1soy n PHE 105 Cb 0.44 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.44 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.56 0.00 0.00 176.76 176.74