#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 -6.89 -0.05 7.83 3.02 -1.26 -4.61 115.26 113.29 1soy n ASN 2 Ca 0.00 0.44 -0.08 0.00 -0.03 0.00 0.00 54.58 54.91 1soy n ASN 2 Cb 0.00 -3.41 -0.02 0.00 -0.61 0.00 0.00 39.78 35.74 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 2.52 -0.10 -0.84 6.41 3.58 -1.96 -1.73 116.42 124.30 1soy h ASP 3 Ca -0.19 0.05 0.03 0.00 0.42 0.00 0.00 57.03 57.34 1soy h ASP 3 Cb 0.96 0.10 -0.05 0.00 1.72 0.00 0.00 39.33 42.06 1soy h ASP 3 CO 0.15 -0.02 0.55 0.28 -2.88 0.00 0.00 179.24 177.33 1soy h SER 4 N 0.07 0.91 0.28 2.28 0.02 -1.98 0.22 113.55 115.34 1soy h SER 4 Ca 0.11 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.04 1soy h SER 4 Cb 0.15 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 62.48 1soy h SER 4 CO -0.19 0.63 -0.13 -0.08 -1.14 0.00 0.00 176.83 175.91 1soy h GLU 5 N 1.06 -0.36 -0.64 3.45 4.81 -1.84 -1.29 114.58 119.76 1soy h GLU 5 Ca 0.33 0.02 0.13 0.00 -0.13 0.00 0.00 59.36 59.72 1soy h GLU 5 Cb 0.01 0.08 -0.11 0.00 0.63 0.00 0.00 28.75 29.37 1soy h GLU 5 CO -0.09 -0.03 0.03 0.35 -0.73 0.00 0.00 179.01 178.53 1soy h PHE 6 N -0.76 0.01 -0.13 0.92 3.57 -1.12 -0.78 116.94 118.65 1soy h PHE 6 Ca -0.04 0.05 0.03 0.00 3.53 0.00 0.00 57.97 61.54 1soy h PHE 6 Cb 0.50 0.10 -0.03 0.00 2.79 0.00 0.00 35.95 39.31 1soy h PHE 6 CO 0.03 -0.16 -0.04 1.25 -2.23 0.00 0.00 178.31 177.16 1soy h HIS 7 N 0.14 -0.10 -0.20 0.41 2.76 -0.55 0.23 115.15 117.84 1soy h HIS 7 Ca 0.34 0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.52 1soy h HIS 7 Cb 0.56 0.06 -0.01 0.00 1.55 0.00 0.00 27.41 29.57 1soy h HIS 7 CO -0.35 -0.07 0.10 -0.09 -1.30 0.00 0.00 177.93 176.21 1soy h ARG 8 N -0.02 0.29 0.34 5.26 2.43 -0.69 -1.07 114.38 120.92 1soy h ARG 8 Ca 0.07 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.19 1soy h ARG 8 Cb 0.12 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 29.59 1soy h ARG 8 CO -0.14 0.31 -0.40 -0.07 -1.51 0.00 0.00 179.97 178.15 1soy h LEU 9 N 0.20 -1.11 -0.50 3.80 3.38 -1.11 -2.06 115.31 117.90 1soy h LEU 9 Ca 0.07 0.10 0.09 0.00 0.09 0.00 0.00 57.88 58.23 1soy h LEU 9 Cb 0.11 0.38 -0.07 0.00 0.09 0.00 0.00 40.66 41.17 1soy h LEU 9 CO -0.01 -0.54 0.11 0.00 0.09 0.00 0.00 178.44 178.09 1soy h ALA 10 N -0.39 0.57 -0.83 1.53 0.00 -0.43 -0.30 119.26 119.41 1soy h ALA 10 Ca -0.02 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1soy h ALA 10 Cb 0.72 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.61 1soy h ALA 10 CO -0.10 -0.30 0.44 0.22 0.00 0.00 0.00 179.25 179.50 1soy h ASP 11 N 0.24 1.05 -0.12 0.00 3.58 -1.13 0.66 116.42 120.70 1soy h ASP 11 Ca 0.25 -0.11 -0.19 0.00 0.42 0.00 0.00 57.03 57.41 1soy h ASP 11 Cb 0.34 -0.27 0.00 0.00 1.72 0.00 0.00 39.33 41.12 1soy h ASP 11 CO -0.33 0.86 -0.61 0.06 -2.88 0.00 0.00 179.24 176.35 1soy h GLN 12 N 1.16 0.73 0.05 0.28 3.07 -0.91 -1.84 115.11 117.65 1soy h GLN 12 Ca 0.29 -0.50 -0.00 0.00 0.09 0.00 0.00 58.65 58.53 1soy h GLN 12 Cb 0.06 0.07 0.00 0.00 0.08 0.00 0.00 27.48 27.69 1soy h GLN 12 CO -0.04 1.12 -0.02 -0.07 0.09 0.00 0.00 178.83 179.90 1soy h LEU 13 N 0.54 -0.05 -0.39 0.06 3.38 -0.87 -0.20 115.31 117.78 1soy h LEU 13 Ca -0.00 -0.10 0.08 0.00 0.09 0.00 0.00 57.88 57.94 1soy h LEU 13 Cb 1.20 0.01 -0.07 0.00 0.09 0.00 0.00 40.66 41.89 1soy h LEU 13 CO 0.12 0.07 -0.09 -0.50 0.09 0.00 0.00 178.44 178.13 1soy h TRP 14 N -0.17 -0.20 0.32 1.13 -0.00 -0.91 0.28 115.95 116.40 1soy h TRP 14 Ca -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 58.89 58.91 1soy h TRP 14 Cb 0.15 0.15 -0.01 0.00 -0.00 0.00 0.00 29.16 29.45 1soy h TRP 14 CO -0.04 -0.17 -0.21 1.25 -0.00 0.00 0.00 178.44 179.28 1soy h LEU 15 N 0.00 -0.52 0.62 -4.49 5.85 -1.24 -2.13 115.31 113.39 1soy h LEU 15 Ca 0.19 0.03 -0.03 0.00 0.84 0.00 0.00 57.88 58.92 1soy h LEU 15 Cb 0.28 0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.47 1soy h LEU 15 CO -0.40 -0.33 -0.36 0.74 -0.34 0.00 0.00 178.44 177.75 1soy h THR 16 N -0.52 0.27 -0.30 1.05 2.02 -0.58 -1.60 112.91 113.25 1soy h THR 16 Ca -0.03 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.22 1soy h THR 16 Cb 0.43 0.27 -0.08 0.00 -1.74 0.00 0.00 68.15 67.03 1soy h THR 16 CO 0.03 0.00 -0.24 0.40 0.37 0.00 0.00 175.52 176.08 1soy h ILE 17 N -0.92 0.38 0.27 3.11 2.04 -0.54 0.13 117.51 121.98 1soy h ILE 17 Ca -0.08 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.78 1soy h ILE 17 Cb 0.74 0.38 -0.01 0.00 -0.74 0.00 0.00 36.82 37.18 1soy h ILE 17 CO 0.09 0.00 -0.22 -0.08 0.00 0.00 0.00 178.15 177.94 1soy h GLU 18 N -0.21 -0.48 -0.01 2.37 4.81 -1.37 -1.80 114.58 117.89 1soy h GLU 18 Ca 0.16 0.03 -0.19 0.00 -0.13 0.00 0.00 59.36 59.23 1soy h GLU 18 Cb 0.46 0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.94 1soy h GLU 18 CO -0.43 -0.32 -0.83 1.49 -0.73 0.00 0.00 179.01 178.19 1soy h GLU 19 N -0.50 0.18 -0.00 1.92 4.57 -1.12 -1.50 114.58 118.13 1soy h GLU 19 Ca -0.02 -0.18 -0.20 0.00 -1.18 0.00 0.00 59.36 57.78 1soy h GLU 19 Cb 0.45 0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 29.08 1soy h GLU 19 CO -0.02 0.91 -0.88 -0.09 -1.18 0.00 0.00 179.01 177.75 1soy h ARG 20 N 0.11 0.25 0.01 1.92 9.65 -0.80 -1.41 114.38 124.10 1soy h ARG 20 Ca -0.03 -0.27 -0.19 0.00 -1.10 0.00 0.00 59.98 58.39 1soy h ARG 20 Cb 1.43 0.07 -0.02 0.00 -1.39 0.00 0.00 29.97 30.07 1soy h ARG 20 CO 0.12 0.98 -0.89 1.25 2.80 0.00 0.00 179.97 184.24 1soy h LEU 21 N 0.14 0.17 0.42 3.80 7.12 -1.29 -3.32 115.31 122.35 1soy h LEU 21 Ca -0.05 -0.14 -0.02 0.00 0.13 0.00 0.00 57.88 57.80 1soy h LEU 21 Cb 1.51 -0.05 0.00 0.00 -0.53 0.00 0.00 40.66 41.59 1soy h LEU 21 CO 0.14 0.97 -0.23 -0.78 -0.13 0.00 0.00 178.44 178.41 1soy h ASP 22 N 0.06 -0.56 -3.58 1.25 3.58 -1.28 -3.41 116.42 112.49 1soy h ASP 22 Ca -0.04 0.03 -0.60 0.00 0.42 0.00 0.00 57.03 56.84 1soy h ASP 22 Cb 1.53 0.16 -0.10 0.00 1.72 0.00 0.00 39.33 42.64 1soy h ASP 22 CO 0.13 -0.37 0.57 -0.62 -2.88 0.00 0.00 179.24 176.07 1soy s ASP 23 N -2.99 6.58 0.00 2.28 2.15 -0.53 -4.91 116.67 119.25 1soy s ASP 23 Ca -0.09 0.34 0.00 0.00 0.43 0.00 0.00 52.55 53.23 1soy s ASP 23 Cb 0.01 -2.45 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 1soy s ASP 23 CO 0.28 -0.94 0.00 1.87 -0.17 0.00 0.00 175.17 176.21 1soy n TRP 24 N 6.92 0.00 -3.46 -5.34 -0.00 -1.26 -4.70 117.44 109.60 1soy n TRP 24 Ca 0.06 0.00 -0.28 0.00 -0.00 0.00 0.00 57.50 57.28 1soy n TRP 24 Cb 0.48 0.00 -0.11 0.00 -0.00 0.00 0.00 31.31 31.68 1soy n TRP 24 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 1soy s ASP 25 N -0.22 2.40 0.00 5.87 -1.08 -1.26 -5.11 116.67 117.27 1soy s ASP 25 Ca 0.00 -2.62 0.00 0.00 -0.52 0.00 0.00 52.55 49.41 1soy s ASP 25 Cb 0.00 -0.48 0.00 0.00 -1.46 0.00 0.00 42.92 40.98 1soy s ASP 25 CO 0.00 -0.24 0.00 0.61 0.52 0.00 0.00 175.17 176.06 1soy n GLY 26 N 3.46 2.90 0.04 2.66 0.00 -1.26 -5.06 105.19 107.93 1soy n GLY 26 Ca 0.19 -0.75 -0.05 0.00 0.00 0.00 0.00 46.02 45.42 1soy n GLY 26 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1soy n ASP 27 N 0.00 3.29 -4.73 1.61 2.03 -1.26 -5.04 116.55 112.44 1soy n ASP 27 Ca 0.00 -0.02 -0.37 0.00 0.52 0.00 0.00 54.79 54.92 1soy n ASP 27 Cb 0.00 0.30 0.07 0.00 -0.72 0.00 0.00 41.12 40.77 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 -4.32 4.63 0.12 1.67 0.01 -1.26 -5.05 113.70 109.51 1soy s SER 28 Ca -0.07 2.63 0.06 0.00 1.31 0.00 0.00 55.95 59.88 1soy s SER 28 Cb 0.03 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.60 1soy s SER 28 CO 0.25 -1.99 -0.02 -0.62 0.41 0.00 0.00 173.24 171.28 1soy s ASP 29 N -1.37 4.84 -0.10 2.44 -1.08 -1.26 -5.07 116.67 115.08 1soy s ASP 29 Ca 0.82 -0.28 -0.03 0.00 -0.52 0.00 0.00 52.55 52.54 1soy s ASP 29 Cb -0.38 -1.08 0.04 0.00 -1.46 0.00 0.00 42.92 40.05 1soy s ASP 29 CO 0.40 0.15 0.07 -0.63 0.52 0.00 0.00 175.17 175.68 1soy s ILE 30 N -1.43 -0.08 -0.34 4.11 -1.09 -1.26 -3.23 121.20 117.88 1soy s ILE 30 Ca 0.26 0.16 0.03 0.00 -2.23 0.00 0.00 60.65 58.87 1soy s ILE 30 Cb -0.11 -0.35 0.10 0.00 -1.58 0.00 0.00 42.46 40.52 1soy s ILE 30 CO 0.18 -0.02 0.05 -1.81 -1.23 0.00 0.00 174.94 172.11 1soy s ASP 31 N 2.15 4.78 0.23 3.58 1.01 0.07 -4.87 116.67 123.62 1soy s ASP 31 Ca 0.04 -2.10 -0.30 0.00 0.71 0.00 0.00 52.55 50.90 1soy s ASP 31 Cb -0.14 -1.64 -0.09 0.00 1.01 0.00 0.00 42.92 42.07 1soy s ASP 31 CO -0.06 -0.38 1.13 0.00 0.21 0.00 0.00 175.17 176.08 1soy s GLU 33 N -0.89 3.66 -0.23 0.00 -6.30 0.12 -4.93 118.70 110.13 1soy s GLU 33 Ca 0.48 -0.01 -0.03 0.00 -2.50 0.00 0.00 54.97 52.91 1soy s GLU 33 Cb -0.32 -2.83 0.07 0.00 0.00 0.00 0.00 34.13 31.06 1soy s GLU 33 CO 0.39 0.45 0.07 0.42 0.02 0.00 0.00 175.26 176.61 1soy s ILE 34 N -1.66 0.43 0.45 -3.70 1.09 -1.26 -1.80 121.20 114.74 1soy s ILE 34 Ca 0.41 -0.70 0.06 0.00 -1.10 0.00 0.00 60.65 59.32 1soy s ILE 34 Cb -0.12 -1.09 -0.03 0.00 -1.06 0.00 0.00 42.46 40.16 1soy s ILE 34 CO 0.23 -0.39 0.22 0.20 -0.10 0.00 0.00 174.94 175.11 1soy s ASN 35 N 1.88 4.49 -1.04 3.58 -0.87 -0.59 -5.03 114.94 117.36 1soy s ASN 35 Ca 0.03 -1.13 -0.24 0.00 -1.57 0.00 0.00 52.86 49.95 1soy s ASN 35 Cb -0.17 -0.23 -0.07 0.00 -0.02 0.00 0.00 41.25 40.76 1soy s ASN 35 CO -0.16 -0.69 1.94 -0.83 -2.57 0.00 0.00 177.10 174.80 1soy s GLY 36 N -3.99 0.17 0.00 0.66 0.00 -1.26 -1.81 107.32 101.09 1soy s GLY 36 Ca 0.37 -1.83 0.00 0.00 0.00 0.00 0.00 44.72 43.26 1soy s GLY 36 CO 0.21 3.52 0.00 0.61 0.00 0.00 0.00 173.10 177.44 1soy n GLY 37 N 6.33 0.86 2.96 0.20 0.00 -1.26 -5.07 105.19 109.21 1soy n GLY 37 Ca 0.42 -0.07 -0.21 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.00 0.76 -0.03 1.61 1.01 -0.75 -4.52 120.40 116.48 1soy s VAL 38 Ca 0.00 -0.29 0.07 0.00 0.00 0.00 0.00 61.98 61.76 1soy s VAL 38 Cb 0.00 -0.72 -0.01 0.00 0.00 0.00 0.00 36.38 35.64 1soy s VAL 38 CO 0.00 0.26 -0.23 -0.76 0.00 0.00 0.00 175.10 174.37 1soy s LEU 39 N 0.60 2.04 -0.25 3.92 1.43 -0.10 -1.54 118.68 124.78 1soy s LEU 39 Ca -0.10 -0.44 -0.00 0.00 -1.03 0.00 0.00 54.13 52.56 1soy s LEU 39 Cb -0.13 -1.24 0.07 0.00 0.03 0.00 0.00 46.19 44.93 1soy s LEU 39 CO 0.01 0.26 0.01 -0.89 0.23 0.00 0.00 176.35 175.97 1soy s THR 40 N -0.36 1.21 -0.21 5.49 2.01 -0.75 -0.83 115.64 122.20 1soy s THR 40 Ca 0.04 -1.18 -0.20 0.00 0.31 0.00 0.00 61.69 60.65 1soy s THR 40 Cb -0.11 -1.65 -0.02 0.00 0.01 0.00 0.00 72.50 70.72 1soy s THR 40 CO 0.01 -0.28 0.62 -0.63 -0.69 0.00 0.00 174.62 173.64 1soy s ILE 41 N 1.51 5.02 -0.05 1.82 1.01 0.39 0.12 121.20 131.03 1soy s ILE 41 Ca -0.00 1.15 0.05 0.00 0.00 0.00 0.00 60.65 61.85 1soy s ILE 41 Cb -0.18 -3.93 -0.01 0.00 0.01 0.00 0.00 42.46 38.35 1soy s ILE 41 CO -0.11 0.10 -0.20 0.42 0.00 0.00 0.00 174.94 175.15 1soy s THR 42 N 2.03 1.65 0.42 2.92 -4.23 -0.52 -1.94 115.64 115.96 1soy s THR 42 Ca 0.28 -0.84 0.05 0.00 -1.18 0.00 0.00 61.69 60.00 1soy s THR 42 Cb -0.16 -1.41 -0.06 0.00 1.34 0.00 0.00 72.50 72.21 1soy s THR 42 CO 0.10 0.47 0.02 0.72 -0.54 0.00 0.00 174.62 175.38 1soy s PHE 43 N -0.00 2.31 0.47 3.99 -0.71 -1.21 -0.75 117.98 122.07 1soy s PHE 43 Ca -0.04 -0.78 0.23 0.00 -1.04 0.00 0.00 56.93 55.30 1soy s PHE 43 Cb -0.13 -1.66 1.25 0.00 -1.21 0.00 0.00 43.02 41.27 1soy s PHE 43 CO 0.03 0.33 1.89 0.93 -1.34 0.00 0.00 175.22 177.05 1soy h GLU 44 N 1.74 0.22 0.00 1.99 4.39 -1.91 -0.49 114.58 120.52 1soy h GLU 44 Ca -0.43 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.25 1soy h GLU 44 Cb 1.26 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 1soy h GLU 44 CO 0.78 0.14 0.00 -1.71 -1.16 0.00 0.00 179.01 177.06 1soy n ASN 45 N -4.41 0.32 0.00 1.42 5.15 -1.26 -4.83 115.26 111.64 1soy n ASN 45 Ca 0.18 0.60 0.00 0.00 -0.60 0.00 0.00 54.58 54.76 1soy n ASN 45 Cb 0.77 -0.66 0.00 0.00 -0.53 0.00 0.00 39.78 39.35 1soy n ASN 45 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1soy n GLY 46 N -0.55 0.71 3.92 8.20 0.00 -0.19 -5.06 105.19 112.21 1soy n GLY 46 Ca 0.01 -0.40 -0.27 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.36 6.35 -0.16 1.61 0.01 -1.24 -4.96 113.70 112.96 1soy s SER 47 Ca 0.00 0.68 -0.06 0.00 1.31 0.00 0.00 55.95 57.88 1soy s SER 47 Cb 0.00 -2.13 0.07 0.00 0.21 0.00 0.00 66.02 64.17 1soy s SER 47 CO 0.00 -0.32 0.33 -1.59 0.41 0.00 0.00 173.24 172.07 1soy s LYS 48 N -4.11 0.24 -0.08 12.44 -2.85 -1.26 -3.35 119.74 120.77 1soy s LYS 48 Ca 0.43 0.85 0.03 0.00 -1.00 0.00 0.00 55.97 56.28 1soy s LYS 48 Cb -0.10 0.10 -0.02 0.00 -2.06 0.00 0.00 37.83 35.75 1soy s LYS 48 CO 0.35 -0.25 -0.17 0.42 0.10 0.00 0.00 175.35 175.80 1soy s ILE 49 N 2.33 2.72 -0.15 3.79 -1.09 -0.82 -4.58 121.20 123.41 1soy s ILE 49 Ca -0.01 -0.82 0.00 0.00 -2.23 0.00 0.00 60.65 57.59 1soy s ILE 49 Cb -0.12 -2.07 0.02 0.00 -1.58 0.00 0.00 42.46 38.72 1soy s ILE 49 CO -0.10 0.56 -0.13 -0.51 -1.23 0.00 0.00 174.94 173.53 1soy s ILE 50 N -0.16 1.51 -0.08 2.92 1.10 -0.35 -0.46 121.20 125.67 1soy s ILE 50 Ca -0.02 -0.61 0.01 0.00 -0.51 0.00 0.00 60.65 59.52 1soy s ILE 50 Cb -0.14 -1.44 0.02 0.00 0.15 0.00 0.00 42.46 41.06 1soy s ILE 50 CO 0.03 0.43 -0.08 -0.63 -2.11 0.00 0.00 174.94 172.58 1soy s ILE 51 N 1.51 0.93 0.31 2.00 1.01 -0.01 -1.54 121.20 125.41 1soy s ILE 51 Ca 0.05 -0.30 -0.19 0.00 0.00 0.00 0.00 60.65 60.21 1soy s ILE 51 Cb -0.13 -0.91 0.05 0.00 0.01 0.00 0.00 42.46 41.48 1soy s ILE 51 CO -0.10 0.33 0.82 0.21 0.00 0.00 0.00 174.94 176.20 1soy s ASN 52 N 1.16 -0.08 0.16 3.58 3.84 -1.18 -0.92 114.94 121.50 1soy s ASN 52 Ca -0.06 -0.87 0.06 0.00 0.21 0.00 0.00 52.86 52.20 1soy s ASN 52 Cb -0.14 0.74 -0.04 0.00 -0.55 0.00 0.00 41.25 41.26 1soy s ASN 52 CO -0.02 -1.43 0.04 0.00 -2.79 0.00 0.00 177.10 172.90 1soy s ARG 53 N -2.79 2.59 -0.88 0.43 1.70 -1.26 -0.67 118.95 118.06 1soy s ARG 53 Ca 0.15 -0.99 -0.09 0.00 -0.47 0.00 0.00 55.73 54.33 1soy s ARG 53 Cb -0.05 -2.48 0.22 0.00 -0.57 0.00 0.00 34.95 32.08 1soy s ARG 53 CO 0.09 0.48 0.80 -0.65 -1.08 0.00 0.00 175.30 174.93 1soy s GLN 54 N -2.89 3.52 0.25 3.89 -1.52 -0.54 -4.85 119.66 117.52 1soy s GLN 54 Ca 0.28 -2.80 -0.05 0.00 -1.95 0.00 0.00 55.36 50.84 1soy s GLN 54 Cb -0.10 -4.26 0.28 0.00 -0.22 0.00 0.00 33.01 28.71 1soy s GLN 54 CO 0.20 -1.25 1.88 1.49 -0.25 0.00 0.00 175.29 177.36 1soy h GLU 55 N 7.07 1.19 0.00 2.91 4.81 -1.97 -2.94 114.58 125.65 1soy h GLU 55 Ca 0.11 -0.13 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1soy h GLU 55 Cb 0.95 -0.24 0.00 0.00 0.63 0.00 0.00 28.75 30.09 1soy h GLU 55 CO 0.83 0.86 0.00 -2.30 -0.73 0.00 0.00 179.01 177.67 1soy n PRO 56 N -4.34 0.05 0.00 0.92 -0.02 -1.26 -4.52 135.00 125.83 1soy n PRO 56 Ca 0.09 0.30 0.00 0.00 -2.02 0.00 0.00 63.50 61.87 1soy n PRO 56 Cb 0.09 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.07 1soy n PRO 56 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1soy n LEU 57 N -1.39 0.00 0.00 2.45 4.77 -1.11 -4.03 117.00 117.69 1soy n LEU 57 Ca 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 1soy n LEU 57 Cb 0.07 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.16 1soy n LEU 57 CO 0.06 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.69 1soy n HIS 58 N 0.00 0.00 -2.63 -1.77 -0.00 -1.25 -2.29 115.22 107.27 1soy n HIS 58 Ca 0.00 0.00 -0.32 0.00 -0.00 0.00 0.00 57.72 57.40 1soy n HIS 58 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 29.99 29.94 1soy n HIS 58 CO 0.00 0.00 0.00 1.14 -0.00 0.00 0.00 176.34 177.48 1soy s GLN 59 N -1.00 4.04 0.17 1.57 0.00 -1.26 -4.92 119.66 118.26 1soy s GLN 59 Ca 0.00 0.96 -0.11 0.00 -0.00 0.00 0.00 55.36 56.20 1soy s GLN 59 Cb 0.00 -2.19 -0.07 0.00 0.00 0.00 0.00 33.01 30.75 1soy s GLN 59 CO 0.00 -0.14 0.52 0.08 0.00 0.00 0.00 175.29 175.75 1soy s VAL 60 N -2.40 4.94 0.05 3.63 1.01 -1.05 -1.47 120.40 125.10 1soy s VAL 60 Ca 0.59 0.59 0.03 0.00 0.00 0.00 0.00 61.98 63.19 1soy s VAL 60 Cb -0.10 -3.67 -0.04 0.00 0.00 0.00 0.00 36.38 32.58 1soy s VAL 60 CO 0.24 0.11 0.04 -1.66 0.00 0.00 0.00 175.10 173.83 1soy s TRP 61 N -1.61 3.12 -0.16 5.22 1.48 0.15 -0.31 118.94 126.83 1soy s TRP 61 Ca 0.41 0.07 -0.04 0.00 -1.06 0.00 0.00 56.10 55.48 1soy s TRP 61 Cb -0.13 -1.63 0.08 0.00 -1.16 0.00 0.00 33.47 30.63 1soy s TRP 61 CO 0.20 0.50 0.25 -0.48 -4.06 0.00 0.00 176.95 173.36 1soy s LEU 62 N -2.07 -0.25 -0.11 -4.66 2.34 -0.43 -3.10 118.68 110.39 1soy s LEU 62 Ca 0.25 0.28 -0.07 0.00 0.06 0.00 0.00 54.13 54.66 1soy s LEU 62 Cb -0.12 0.61 -0.04 0.00 -0.56 0.00 0.00 46.19 46.08 1soy s LEU 62 CO 0.17 -0.27 0.14 0.00 -1.06 0.00 0.00 176.35 175.32 1soy s ALA 63 N 2.39 3.86 0.00 1.48 0.00 -0.59 -1.77 121.76 127.13 1soy s ALA 63 Ca 0.04 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.35 1soy s ALA 63 Cb -0.13 -1.95 0.00 0.00 0.00 0.00 0.00 23.12 21.04 1soy s ALA 63 CO -0.10 0.62 0.00 -2.37 0.00 0.00 0.00 175.76 173.91 1soy n THR 64 N 1.94 0.00 0.17 0.00 5.66 -1.26 -1.21 114.28 119.58 1soy n THR 64 Ca -0.20 0.00 0.01 0.00 -3.05 0.00 0.00 64.05 60.81 1soy n THR 64 Cb 0.55 0.00 0.28 0.00 -1.55 0.00 0.00 70.33 69.61 1soy n THR 64 CO 0.00 0.00 0.00 0.50 -3.05 0.00 0.00 175.07 172.52 1soy h LYS 65 N 0.00 0.00 0.00 1.09 1.63 -1.88 -2.12 116.57 115.29 1soy h LYS 65 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1soy h LYS 65 Cb 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.63 1soy h LYS 65 CO 0.00 0.47 0.00 0.94 -3.45 0.00 0.00 179.45 177.41 1soy n GLN 66 N -3.97 0.17 0.00 1.90 7.27 -1.26 -4.93 117.38 116.56 1soy n GLN 66 Ca -0.02 0.20 0.00 0.00 0.07 0.00 0.00 57.00 57.25 1soy n GLN 66 Cb 0.49 -1.72 0.00 0.00 2.41 0.00 0.00 30.24 31.42 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 1.05 2.41 0.00 1.69 0.00 -0.80 -5.07 105.19 104.47 1soy n GLY 67 Ca 0.05 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 3.70 3.61 -0.02 0.00 -1.26 -4.14 105.19 107.08 1soy n GLY 68 Ca 0.00 -1.07 -0.28 0.00 0.00 0.00 0.00 46.02 44.68 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 2.47 0.26 1.61 2.02 -0.73 -4.89 117.35 118.09 1soy s TYR 69 Ca 0.00 -0.70 0.10 0.00 -0.37 0.00 0.00 57.07 56.10 1soy s TYR 69 Cb 0.00 -1.74 -0.04 0.00 -0.40 0.00 0.00 41.96 39.77 1soy s TYR 69 CO 0.00 0.42 -0.05 -3.38 -1.57 0.00 0.00 175.55 170.96 1soy s HIS 70 N -2.75 2.61 -0.24 2.71 -3.43 -1.26 -1.31 115.29 111.61 1soy s HIS 70 Ca 0.35 -0.24 0.01 0.00 -0.80 0.00 0.00 55.06 54.37 1soy s HIS 70 Cb 0.10 -1.16 0.04 0.00 -1.43 0.00 0.00 32.58 30.13 1soy s HIS 70 CO 0.18 0.63 -0.11 0.12 -2.00 0.00 0.00 174.74 173.55 1soy s PHE 71 N -2.29 3.12 0.27 0.38 2.19 0.58 -0.33 117.98 121.90 1soy s PHE 71 Ca 0.30 -1.97 0.05 0.00 0.33 0.00 0.00 56.93 55.63 1soy s PHE 71 Cb -0.06 -1.97 -0.06 0.00 -1.31 0.00 0.00 43.02 39.62 1soy s PHE 71 CO 0.18 -0.83 -0.01 -0.51 1.83 0.00 0.00 175.22 175.89 1soy s ASP 72 N 1.20 2.27 -0.21 6.13 1.11 -0.75 -2.53 116.67 123.90 1soy s ASP 72 Ca -0.04 -1.25 -0.03 0.00 0.18 0.00 0.00 52.55 51.41 1soy s ASP 72 Cb -0.18 -0.07 -0.01 0.00 1.07 0.00 0.00 42.92 43.73 1soy s ASP 72 CO -0.06 -0.48 -0.06 -0.22 1.18 0.00 0.00 175.17 175.53 1soy s LEU 73 N -3.40 2.86 -0.89 1.23 0.20 -1.26 -0.29 118.68 117.13 1soy s LEU 73 Ca 0.31 -0.39 -0.01 0.00 0.69 0.00 0.00 54.13 54.73 1soy s LEU 73 Cb 0.06 -1.72 0.22 0.00 -0.43 0.00 0.00 46.19 44.32 1soy s LEU 73 CO 0.11 0.01 0.79 0.29 -0.29 0.00 0.00 176.35 177.26 1soy n LYS 74 N 4.62 2.65 0.00 1.98 4.76 0.49 -4.89 118.16 127.76 1soy n LYS 74 Ca -0.18 -4.49 0.00 0.00 -2.87 0.00 0.00 58.31 50.77 1soy n LYS 74 Cb 0.51 -2.41 0.00 0.00 -1.84 0.00 0.00 35.03 31.29 1soy n LYS 74 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1soy n GLY 75 N 2.23 1.63 0.04 0.72 0.00 -1.26 -1.96 105.19 106.58 1soy n GLY 75 Ca 0.22 0.31 0.02 0.00 0.00 0.00 0.00 46.02 46.57 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 3.46 0.45 -3.92 1.61 9.92 -1.26 -4.99 116.55 121.82 1soy n ASP 76 Ca 0.00 -0.73 -0.24 0.00 -0.53 0.00 0.00 54.79 53.29 1soy n ASP 76 Cb 0.00 0.75 -0.17 0.00 -0.64 0.00 0.00 41.12 41.06 1soy n ASP 76 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 1soy s GLU 77 N -1.07 1.30 -0.43 -1.24 2.02 -0.83 -5.08 118.70 113.36 1soy s GLU 77 Ca 0.02 -0.23 -0.27 0.00 0.02 0.00 0.00 54.97 54.52 1soy s GLU 77 Cb 0.03 -1.28 0.02 0.00 0.10 0.00 0.00 34.13 33.01 1soy s GLU 77 CO 0.12 -0.13 1.01 -1.58 0.02 0.00 0.00 175.26 174.69 1soy s TRP 78 N 1.22 2.94 -0.18 1.61 0.52 -1.26 -0.38 118.94 123.41 1soy s TRP 78 Ca -0.05 0.64 -0.20 0.00 0.02 0.00 0.00 56.10 56.51 1soy s TRP 78 Cb -0.14 -4.03 -0.03 0.00 -1.15 0.00 0.00 33.47 28.12 1soy s TRP 78 CO -0.02 -1.07 0.58 0.42 0.02 0.00 0.00 176.95 176.88 1soy s ILE 79 N 3.91 5.07 -0.16 2.03 1.01 0.60 -0.42 121.20 133.25 1soy s ILE 79 Ca 0.41 1.09 -0.29 0.00 0.00 0.00 0.00 60.65 61.86 1soy s ILE 79 Cb -0.10 -3.90 -0.01 0.00 0.01 0.00 0.00 42.46 38.46 1soy s ILE 79 CO 0.26 0.17 1.17 0.00 0.00 0.00 0.00 174.94 176.53 1soy h ASP 81 N 7.78 0.82 -3.06 0.00 3.58 -1.03 0.37 116.42 124.89 1soy h ASP 81 Ca -0.26 -0.56 -0.53 0.00 0.42 0.00 0.00 57.03 56.10 1soy h ASP 81 Cb 1.10 -0.24 0.01 0.00 1.72 0.00 0.00 39.33 41.93 1soy h ASP 81 CO 0.95 1.23 0.68 -0.13 -2.88 0.00 0.00 179.24 179.09 1soy s ARG 82 N -4.02 4.35 0.00 0.28 1.81 -1.26 -3.22 118.95 116.89 1soy s ARG 82 Ca -0.12 1.96 0.00 0.00 -1.72 0.00 0.00 55.73 55.86 1soy s ARG 82 Cb 0.08 -3.31 0.00 0.00 -0.45 0.00 0.00 34.95 31.28 1soy s ARG 82 CO 0.86 -0.39 0.00 0.45 -0.68 0.00 0.00 175.30 175.54 1soy n SER 83 N 4.05 0.00 0.00 0.23 2.88 -1.26 -4.28 113.62 115.24 1soy n SER 83 Ca 0.11 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.65 1soy n SER 83 Cb 0.44 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.90 1soy n SER 83 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1soy n GLY 84 N 0.00 0.54 0.00 0.46 0.00 -0.91 -5.11 105.19 100.17 1soy n GLY 84 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 3.55 -3.72 1.61 -0.58 0.07 -4.88 120.64 116.70 1soy n GLU 85 Ca 0.00 0.00 -0.12 0.00 -0.42 0.00 0.00 57.16 56.62 1soy n GLU 85 Cb 0.00 0.00 -0.11 0.00 -0.57 0.00 0.00 31.44 30.76 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 3.21 -0.02 0.00 2.62 2.01 -1.26 -2.68 115.64 119.52 1soy s THR 86 Ca 0.00 0.06 0.00 0.00 0.31 0.00 0.00 61.69 62.06 1soy s THR 86 Cb 0.00 -0.55 0.00 0.00 0.01 0.00 0.00 72.50 71.96 1soy s THR 86 CO 0.00 0.03 0.20 2.22 -0.69 0.00 0.00 174.62 176.38 1soy n PHE 87 N 3.71 0.00 0.18 4.92 -1.74 0.44 -0.37 117.46 124.60 1soy n PHE 87 Ca -0.19 0.00 0.02 0.00 -0.56 0.00 0.00 57.45 56.72 1soy n PHE 87 Cb 0.56 0.00 0.32 0.00 1.52 0.00 0.00 39.48 41.88 1soy n PHE 87 CO 0.00 0.00 0.00 -1.49 -0.56 0.00 0.00 176.76 174.71 1soy h TRP 88 N 0.00 0.00 -0.26 2.97 4.06 -1.98 -1.66 115.95 119.08 1soy h TRP 88 Ca 0.00 0.00 -0.18 0.00 2.06 0.00 0.00 58.89 60.77 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 0.43 -0.55 -0.44 -3.56 0.00 0.00 178.44 174.31 1soy h ASP 89 N 0.00 0.87 -0.26 -3.49 3.32 -1.98 -0.66 116.42 114.22 1soy h ASP 89 Ca -0.00 -0.47 -0.09 0.00 0.02 0.00 0.00 57.03 56.49 1soy h ASP 89 Cb 0.77 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.06 1soy h ASP 89 CO 0.06 1.25 -0.18 0.25 -1.72 0.00 0.00 179.24 178.89 1soy h LEU 90 N 0.60 0.61 -0.52 1.55 5.85 -0.48 -1.35 115.31 121.57 1soy h LEU 90 Ca 0.01 -0.44 0.10 0.00 0.84 0.00 0.00 57.88 58.39 1soy h LEU 90 Cb 1.14 -0.17 -0.10 0.00 0.37 0.00 0.00 40.66 41.90 1soy h LEU 90 CO 0.12 0.92 -0.16 0.25 -0.34 0.00 0.00 178.44 179.23 1soy h LEU 91 N 0.30 -0.57 0.35 2.25 6.46 -1.31 0.12 115.31 122.92 1soy h LEU 91 Ca 0.05 0.16 -0.00 0.00 -0.12 0.00 0.00 57.88 57.97 1soy h LEU 91 Cb 0.72 0.35 -0.03 0.00 -0.73 0.00 0.00 40.66 40.97 1soy h LEU 91 CO 0.05 -0.20 -0.42 -0.08 -0.62 0.00 0.00 178.44 177.17 1soy h GLU 92 N -0.03 -0.78 -0.56 1.25 4.81 -1.04 0.21 114.58 118.43 1soy h GLU 92 Ca 0.25 0.05 0.11 0.00 -0.13 0.00 0.00 59.36 59.64 1soy h GLU 92 Cb 0.41 0.18 -0.09 0.00 0.63 0.00 0.00 28.75 29.88 1soy h GLU 92 CO -0.55 -0.52 0.01 0.37 -0.73 0.00 0.00 179.01 177.58 1soy h GLN 93 N -0.81 0.12 -0.26 1.92 4.15 -0.80 0.14 115.11 119.57 1soy h GLN 93 Ca -0.03 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.35 1soy h GLN 93 Cb 0.74 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 1soy h GLN 93 CO -0.10 0.08 0.02 0.00 -1.93 0.00 0.00 178.83 176.89 1soy h ALA 94 N 1.51 0.35 -0.50 3.38 0.00 -0.76 -2.02 119.26 121.22 1soy h ALA 94 Ca 0.29 -0.21 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1soy h ALA 94 Cb 0.45 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1soy h ALA 94 CO -0.47 0.06 0.20 0.00 0.00 0.00 0.00 179.25 179.04 1soy h ALA 95 N 0.83 0.64 -0.74 0.00 0.00 -0.42 -1.48 119.26 118.09 1soy h ALA 95 Ca 0.08 -0.15 0.08 0.00 0.00 0.00 0.00 54.91 54.92 1soy h ALA 95 Cb 0.39 -0.19 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 1soy h ALA 95 CO 0.01 0.25 0.40 1.15 0.00 0.00 0.00 179.25 181.06 1soy h THR 96 N 0.66 0.91 0.00 0.00 2.02 -0.77 0.27 112.91 115.99 1soy h THR 96 Ca 0.17 -0.24 -0.11 0.00 0.77 0.00 0.00 66.41 66.99 1soy h THR 96 Cb 0.19 0.15 -0.02 0.00 -1.74 0.00 0.00 68.15 66.73 1soy h THR 96 CO -0.01 0.13 -0.53 0.06 0.37 0.00 0.00 175.52 175.53 1soy h GLN 97 N 0.70 0.00 0.49 6.66 3.07 -1.00 0.11 115.11 125.14 1soy h GLN 97 Ca 0.35 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 59.07 1soy h GLN 97 Cb 0.31 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.88 1soy h GLN 97 CO -0.24 0.53 -0.24 1.96 0.09 0.00 0.00 178.83 180.94 1soy h GLN 98 N 0.00 -0.64 0.10 0.06 1.08 -0.92 -3.39 115.11 111.40 1soy h GLN 98 Ca -0.01 0.04 -0.13 0.00 -1.45 0.00 0.00 58.65 57.11 1soy h GLN 98 Cb 1.03 0.14 0.02 0.00 -0.05 0.00 0.00 27.48 28.62 1soy h GLN 98 CO 0.07 -0.33 -0.57 0.00 -0.95 0.00 0.00 178.83 177.05 1soy h ALA 99 N -0.74 -0.06 -1.21 3.87 0.00 -0.95 -3.48 119.26 116.68 1soy h ALA 99 Ca -0.07 -0.64 0.00 0.00 0.00 0.00 0.00 54.91 54.20 1soy h ALA 99 Cb 0.60 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.46 1soy h ALA 99 CO 0.11 0.26 0.00 0.41 0.00 0.00 0.00 179.25 180.03 1soy n GLY 100 N 1.65 0.49 3.48 0.00 0.00 0.36 -5.03 105.19 106.14 1soy n GLY 100 Ca -0.13 -0.30 -0.10 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.15 0.96 -0.67 1.61 2.12 -1.24 -5.08 118.70 114.25 1soy s GLU 101 Ca 0.00 -0.33 -0.26 0.00 0.36 0.00 0.00 54.97 54.74 1soy s GLU 101 Cb 0.00 0.44 -0.01 0.00 0.26 0.00 0.00 34.13 34.82 1soy s GLU 101 CO 0.00 -0.42 1.74 0.99 -0.54 0.00 0.00 175.26 177.03 1soy s THR 102 N -3.23 3.45 -0.30 -1.70 2.01 -1.26 -4.07 115.64 110.54 1soy s THR 102 Ca 0.03 0.18 -0.05 0.00 0.31 0.00 0.00 61.69 62.16 1soy s THR 102 Cb -0.01 -4.17 0.03 0.00 0.01 0.00 0.00 72.50 68.35 1soy s THR 102 CO -0.10 -1.13 0.06 -0.69 -0.69 0.00 0.00 174.62 172.07 1soy s VAL 103 N 8.37 3.63 0.29 3.82 1.01 -1.26 -5.03 120.40 131.23 1soy s VAL 103 Ca 0.60 -0.97 0.03 0.00 0.00 0.00 0.00 61.98 61.64 1soy s VAL 103 Cb -0.11 -2.95 -0.03 0.00 0.00 0.00 0.00 36.38 33.29 1soy s VAL 103 CO 0.17 -0.01 0.27 -0.55 0.00 0.00 0.00 175.10 174.98 1soy s SER 104 N 1.41 1.12 -0.01 3.32 0.15 -1.26 -4.28 113.70 114.16 1soy s SER 104 Ca -0.00 -1.60 0.09 0.00 0.70 0.00 0.00 55.95 55.14 1soy s SER 104 Cb -0.18 0.52 -0.12 0.00 -1.71 0.00 0.00 66.02 64.54 1soy s SER 104 CO 0.01 -1.04 0.29 0.49 1.20 0.00 0.00 173.24 174.19 1soy n PHE 105 N -0.51 0.00 1.24 3.44 3.01 -1.26 -5.02 117.46 118.35 1soy n PHE 105 Ca 0.05 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.64 1soy n PHE 105 Cb 0.63 -0.10 0.30 0.00 -0.01 0.00 0.00 39.48 40.30 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31