#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 -0.25 -0.01 7.83 4.13 -1.26 -5.02 115.26 120.68 1soy n ASN 2 Ca 0.00 -3.22 -0.10 0.00 1.68 0.00 0.00 54.58 52.95 1soy n ASN 2 Cb 0.00 1.54 -0.04 0.00 -1.54 0.00 0.00 39.78 39.74 1soy n ASN 2 CO 0.00 0.00 0.00 -0.78 0.28 0.00 0.00 177.26 176.76 1soy h ASP 3 N 1.97 -0.19 -0.76 6.41 3.58 -1.98 0.25 116.42 125.71 1soy h ASP 3 Ca -0.26 0.05 0.15 0.00 0.42 0.00 0.00 57.03 57.39 1soy h ASP 3 Cb 1.22 0.11 -0.14 0.00 1.72 0.00 0.00 39.33 42.23 1soy h ASP 3 CO 0.39 -0.08 -0.20 -1.28 -2.88 0.00 0.00 179.24 175.19 1soy h SER 4 N -0.04 -0.74 0.04 2.28 0.87 -1.98 -0.52 113.55 113.46 1soy h SER 4 Ca 0.07 0.23 -0.00 0.00 -1.23 0.00 0.00 61.79 60.86 1soy h SER 4 Cb 0.14 0.48 0.00 0.00 -0.44 0.00 0.00 62.40 62.59 1soy h SER 4 CO -0.16 -0.26 -0.02 -0.08 -0.53 0.00 0.00 176.83 175.79 1soy h GLU 5 N -0.01 -0.06 -0.83 2.24 4.81 -1.83 -2.19 114.58 116.72 1soy h GLU 5 Ca 0.36 0.00 0.18 0.00 -0.13 0.00 0.00 59.36 59.77 1soy h GLU 5 Cb 0.56 0.01 -0.11 0.00 0.63 0.00 0.00 28.75 29.84 1soy h GLU 5 CO -0.79 0.57 0.35 0.35 -0.73 0.00 0.00 179.01 178.76 1soy h PHE 6 N -0.76 0.59 -0.14 0.92 3.57 -0.87 0.15 116.94 120.40 1soy h PHE 6 Ca -0.01 0.04 -0.13 0.00 3.53 0.00 0.00 57.97 61.41 1soy h PHE 6 Cb 0.65 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.24 1soy h PHE 6 CO 0.15 0.03 -0.46 0.45 -2.23 0.00 0.00 178.31 176.24 1soy h HIS 7 N 0.44 0.41 -0.23 0.41 3.86 -1.13 0.63 115.15 119.55 1soy h HIS 7 Ca 0.48 -0.13 -0.03 0.00 -1.16 0.00 0.00 60.37 59.53 1soy h HIS 7 Cb 0.81 -0.09 -0.01 0.00 1.06 0.00 0.00 27.41 29.19 1soy h HIS 7 CO -0.15 0.75 0.01 0.00 0.86 0.00 0.00 177.93 179.39 1soy h ARG 8 N 0.28 0.40 -0.47 2.45 -0.00 -0.68 -1.97 114.38 114.39 1soy h ARG 8 Ca 0.02 -0.12 0.00 0.00 -0.50 0.00 0.00 59.98 59.38 1soy h ARG 8 Cb 0.92 -0.04 -0.02 0.00 0.00 0.00 0.00 29.97 30.83 1soy h ARG 8 CO 0.08 0.57 0.29 -0.07 0.00 0.00 0.00 179.97 180.84 1soy h LEU 9 N 0.17 0.55 -0.37 3.04 3.38 -0.62 -1.10 115.31 120.36 1soy h LEU 9 Ca 0.07 -0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.03 1soy h LEU 9 Cb 0.39 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 1soy h LEU 9 CO 0.01 0.41 0.21 0.00 0.09 0.00 0.00 178.44 179.16 1soy h ALA 10 N 1.69 0.46 -0.87 1.53 0.00 -0.78 -1.32 119.26 119.96 1soy h ALA 10 Ca 0.17 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1soy h ALA 10 Cb -0.04 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.59 1soy h ALA 10 CO -0.03 -0.13 0.56 -0.44 0.00 0.00 0.00 179.25 179.20 1soy h ASP 11 N 0.43 0.91 0.69 0.00 5.19 -0.61 -1.00 116.42 122.03 1soy h ASP 11 Ca 0.15 -0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.53 1soy h ASP 11 Cb 0.01 -0.20 -0.00 0.00 0.18 0.00 0.00 39.33 39.32 1soy h ASP 11 CO -0.07 0.62 -0.42 1.56 -3.12 0.00 0.00 179.24 177.80 1soy h GLN 12 N 1.07 -1.01 -0.60 3.56 4.20 -0.90 -1.76 115.11 119.67 1soy h GLN 12 Ca 0.36 0.07 -0.10 0.00 0.06 0.00 0.00 58.65 59.04 1soy h GLN 12 Cb 0.05 0.23 -0.02 0.00 0.30 0.00 0.00 27.48 28.04 1soy h GLN 12 CO -0.13 -0.67 -0.02 1.37 -0.67 0.00 0.00 178.83 178.71 1soy h LEU 13 N -1.05 1.05 -0.42 1.46 8.10 -1.14 0.13 115.31 123.44 1soy h LEU 13 Ca -0.09 -0.31 -0.04 0.00 0.11 0.00 0.00 57.88 57.55 1soy h LEU 13 Cb 0.85 -0.28 -0.02 0.00 -0.44 0.00 0.00 40.66 40.77 1soy h LEU 13 CO 0.09 1.11 0.10 -0.50 -4.11 0.00 0.00 178.44 175.13 1soy h TRP 14 N 0.96 0.70 0.38 0.17 6.55 -1.28 -1.66 115.95 121.78 1soy h TRP 14 Ca 0.17 -0.08 -0.01 0.00 0.95 0.00 0.00 58.89 59.91 1soy h TRP 14 Cb 0.58 -0.20 -0.01 0.00 -0.86 0.00 0.00 29.16 28.68 1soy h TRP 14 CO 0.04 0.66 -0.25 1.25 -1.05 0.00 0.00 178.44 179.10 1soy h LEU 15 N 0.54 -0.62 0.17 -4.49 5.85 -1.20 -2.37 115.31 113.18 1soy h LEU 15 Ca 0.13 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.90 1soy h LEU 15 Cb 0.32 0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.52 1soy h LEU 15 CO 0.00 -0.39 -0.19 0.74 -0.34 0.00 0.00 178.44 178.26 1soy h THR 16 N -0.61 0.58 -0.28 1.05 2.02 -0.90 0.01 112.91 114.77 1soy h THR 16 Ca -0.04 0.00 -0.08 0.00 0.77 0.00 0.00 66.41 67.06 1soy h THR 16 Cb 0.51 0.58 -0.01 0.00 -1.74 0.00 0.00 68.15 67.48 1soy h THR 16 CO 0.03 0.00 -0.13 0.40 0.37 0.00 0.00 175.52 176.20 1soy h ILE 17 N -0.40 1.29 -0.23 3.11 2.04 -1.40 -0.42 117.51 121.50 1soy h ILE 17 Ca 0.01 -1.21 -0.00 0.00 1.00 0.00 0.00 64.86 64.66 1soy h ILE 17 Cb 0.39 1.49 -0.01 0.00 -0.74 0.00 0.00 36.82 37.95 1soy h ILE 17 CO -0.06 0.38 0.14 -0.08 0.00 0.00 0.00 178.15 178.53 1soy h GLU 18 N 0.33 0.32 0.42 2.37 4.81 -1.30 -1.77 114.58 119.75 1soy h GLU 18 Ca 0.06 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.25 1soy h GLU 18 Cb 0.64 -0.07 -0.00 0.00 0.63 0.00 0.00 28.75 29.95 1soy h GLU 18 CO 0.04 0.25 -0.26 1.49 -0.73 0.00 0.00 179.01 179.81 1soy h GLU 19 N 0.29 -0.62 -0.63 1.92 4.81 -1.02 -1.72 114.58 117.60 1soy h GLU 19 Ca 0.08 0.04 0.03 0.00 -0.13 0.00 0.00 59.36 59.39 1soy h GLU 19 Cb 0.02 0.14 -0.04 0.00 0.63 0.00 0.00 28.75 29.50 1soy h GLU 19 CO -0.02 -0.41 0.38 -0.09 -0.73 0.00 0.00 179.01 178.14 1soy h ARG 20 N -0.64 0.73 -0.05 1.92 9.65 -0.96 -0.03 114.38 125.00 1soy h ARG 20 Ca -0.05 -0.04 -0.17 0.00 -1.10 0.00 0.00 59.98 58.63 1soy h ARG 20 Cb 0.53 -0.16 0.01 0.00 -1.39 0.00 0.00 29.97 28.96 1soy h ARG 20 CO 0.05 0.48 -0.62 -0.07 2.80 0.00 0.00 179.97 182.61 1soy h LEU 21 N 0.75 0.62 -1.16 3.80 3.38 -1.37 -2.70 115.31 118.63 1soy h LEU 21 Ca 0.26 -0.71 -0.05 0.00 0.09 0.00 0.00 57.88 57.47 1soy h LEU 21 Cb 0.04 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.59 1soy h LEU 21 CO -0.11 1.24 0.02 -0.78 0.09 0.00 0.00 178.44 178.89 1soy h ASP 22 N 0.06 0.56 -0.17 -0.43 3.58 -1.17 -3.19 116.42 115.65 1soy h ASP 22 Ca -0.06 -0.11 -0.13 0.00 0.42 0.00 0.00 57.03 57.15 1soy h ASP 22 Cb 1.29 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 42.20 1soy h ASP 22 CO 0.12 0.62 -0.40 -0.78 -2.88 0.00 0.00 179.24 175.93 1soy h ASP 23 N 0.58 0.65 -4.19 2.28 3.58 -1.06 -3.46 116.42 114.80 1soy h ASP 23 Ca 0.12 -0.57 -0.48 0.00 0.42 0.00 0.00 57.03 56.53 1soy h ASP 23 Cb 0.34 -0.19 0.03 0.00 1.72 0.00 0.00 39.33 41.23 1soy h ASP 23 CO 0.01 1.10 0.38 0.86 -2.88 0.00 0.00 179.24 178.71 1soy s TRP 24 N -3.98 3.35 0.00 0.28 -0.11 -1.02 -5.08 118.94 112.38 1soy s TRP 24 Ca -0.13 1.48 0.00 0.00 1.22 0.00 0.00 56.10 58.67 1soy s TRP 24 Cb 0.07 -2.84 0.00 0.00 -1.50 0.00 0.00 33.47 29.20 1soy s TRP 24 CO 0.82 -0.53 0.00 -0.25 -4.62 0.00 0.00 176.95 172.37 1soy n ASP 25 N -1.67 0.00 0.00 5.86 8.00 -1.26 -4.93 116.55 122.55 1soy n ASP 25 Ca 0.07 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.57 1soy n ASP 25 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.64 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1soy n GLY 26 N 5.00 -0.95 0.12 0.44 0.00 -1.26 -4.93 105.19 103.62 1soy n GLY 26 Ca 0.00 -1.49 -0.19 0.00 0.00 0.00 0.00 46.02 44.34 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 0.48 -4.23 1.61 3.58 -1.99 -3.46 116.42 112.42 1soy h ASP 27 Ca 0.00 -0.87 -0.51 0.00 0.42 0.00 0.00 57.03 56.07 1soy h ASP 27 Cb 0.00 -0.15 0.12 0.00 1.72 0.00 0.00 39.33 41.02 1soy h ASP 27 CO 0.00 1.30 0.35 -0.55 -2.88 0.00 0.00 179.24 177.46 1soy s SER 28 N -6.84 4.72 0.78 2.28 0.15 -1.26 -5.09 113.70 108.45 1soy s SER 28 Ca -0.14 2.01 -0.07 0.00 0.70 0.00 0.00 55.95 58.46 1soy s SER 28 Cb 0.02 -2.55 0.13 0.00 -1.71 0.00 0.00 66.02 61.91 1soy s SER 28 CO 0.82 -1.89 1.09 -0.62 1.20 0.00 0.00 173.24 173.84 1soy s ASP 29 N -2.72 4.13 -0.30 5.45 -1.08 -1.26 -5.00 116.67 115.89 1soy s ASP 29 Ca 0.66 0.07 -0.11 0.00 -0.52 0.00 0.00 52.55 52.65 1soy s ASP 29 Cb -0.21 -0.43 0.14 0.00 -1.46 0.00 0.00 42.92 40.96 1soy s ASP 29 CO 0.46 -2.03 0.75 -0.51 0.52 0.00 0.00 175.17 174.36 1soy s ILE 30 N -3.39 -0.86 -0.19 4.11 -1.16 -1.26 -3.94 121.20 114.51 1soy s ILE 30 Ca 0.67 0.00 -0.02 0.00 -0.51 0.00 0.00 60.65 60.79 1soy s ILE 30 Cb -0.06 -1.00 0.06 0.00 0.61 0.00 0.00 42.46 42.06 1soy s ILE 30 CO 0.47 0.00 0.00 -0.62 -2.81 0.00 0.00 174.94 171.98 1soy s ASP 31 N 2.77 3.03 -0.02 4.50 2.15 0.12 -4.89 116.67 124.33 1soy s ASP 31 Ca -0.04 -0.84 -0.19 0.00 0.43 0.00 0.00 52.55 51.91 1soy s ASP 31 Cb -0.10 -0.76 -0.05 0.00 -0.30 0.00 0.00 42.92 41.71 1soy s ASP 31 CO -0.19 -0.27 0.54 0.00 -0.17 0.00 0.00 175.17 175.08 1soy s GLU 33 N -0.20 3.86 -0.28 0.00 2.02 0.74 -4.97 118.70 119.87 1soy s GLU 33 Ca 0.29 -0.26 -0.04 0.00 0.02 0.00 0.00 54.97 54.98 1soy s GLU 33 Cb -0.17 -3.24 0.03 0.00 0.10 0.00 0.00 34.13 30.84 1soy s GLU 33 CO 0.15 0.42 0.01 -1.50 0.02 0.00 0.00 175.26 174.36 1soy s ILE 34 N -0.02 3.31 -0.31 -1.63 1.10 -1.26 -1.56 121.20 120.84 1soy s ILE 34 Ca 0.08 -1.00 -0.02 0.00 -0.51 0.00 0.00 60.65 59.19 1soy s ILE 34 Cb -0.12 -2.75 0.10 0.00 0.15 0.00 0.00 42.46 39.84 1soy s ILE 34 CO 0.00 0.07 0.13 0.21 -2.11 0.00 0.00 174.94 173.24 1soy s ASN 35 N 1.37 3.71 -0.81 4.50 2.47 -0.26 -4.94 114.94 120.98 1soy s ASN 35 Ca -0.00 -1.53 0.00 0.00 0.42 0.00 0.00 52.86 51.75 1soy s ASN 35 Cb -0.18 -0.58 0.00 0.00 -1.45 0.00 0.00 41.25 39.04 1soy s ASN 35 CO -0.01 -0.42 0.00 0.61 -3.72 0.00 0.00 177.10 173.56 1soy n GLY 36 N 4.96 0.40 1.31 1.21 0.00 -1.26 -1.83 105.19 109.97 1soy n GLY 36 Ca -0.03 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.42 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 -1.35 0.62 3.12 -0.02 0.00 -1.26 -5.07 105.19 101.22 1soy n GLY 37 Ca -0.10 -0.71 -0.27 0.00 0.00 0.00 0.00 46.02 44.94 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 1.52 -0.17 1.61 1.01 -0.76 -4.75 120.40 116.86 1soy s VAL 38 Ca 0.00 -0.72 -0.07 0.00 0.00 0.00 0.00 61.98 61.18 1soy s VAL 38 Cb 0.00 -1.34 -0.04 0.00 0.00 0.00 0.00 36.38 35.00 1soy s VAL 38 CO 0.00 0.44 0.08 -0.76 0.00 0.00 0.00 175.10 174.86 1soy s LEU 39 N 0.38 3.97 -0.15 3.92 1.43 -0.73 -1.11 118.68 126.39 1soy s LEU 39 Ca -0.13 0.18 0.01 0.00 -1.03 0.00 0.00 54.13 53.16 1soy s LEU 39 Cb -0.15 -2.00 0.01 0.00 0.03 0.00 0.00 46.19 44.08 1soy s LEU 39 CO 0.05 0.23 -0.18 0.42 0.23 0.00 0.00 176.35 177.09 1soy s THR 40 N 0.06 2.37 -0.26 5.49 -4.23 -0.60 -0.94 115.64 117.52 1soy s THR 40 Ca 0.07 -0.87 -0.10 0.00 -1.18 0.00 0.00 61.69 59.61 1soy s THR 40 Cb -0.12 -1.98 -0.05 0.00 1.34 0.00 0.00 72.50 71.70 1soy s THR 40 CO 0.00 0.53 0.15 -0.63 -0.54 0.00 0.00 174.62 174.14 1soy s ILE 41 N 0.88 5.09 -0.17 2.99 1.01 0.11 -0.19 121.20 130.93 1soy s ILE 41 Ca -0.05 0.09 0.01 0.00 0.00 0.00 0.00 60.65 60.70 1soy s ILE 41 Cb -0.15 -3.40 0.03 0.00 0.01 0.00 0.00 42.46 38.94 1soy s ILE 41 CO -0.02 0.30 -0.14 0.42 0.00 0.00 0.00 174.94 175.50 1soy s THR 42 N 1.51 1.67 0.37 2.92 -4.23 -0.68 -2.13 115.64 115.08 1soy s THR 42 Ca 0.07 -0.79 0.06 0.00 -1.18 0.00 0.00 61.69 59.85 1soy s THR 42 Cb -0.15 -1.60 -0.07 0.00 1.34 0.00 0.00 72.50 72.01 1soy s THR 42 CO 0.08 0.39 0.03 0.72 -0.54 0.00 0.00 174.62 175.29 1soy s PHE 43 N 1.43 2.29 0.47 3.99 -0.12 -1.26 -0.71 117.98 124.07 1soy s PHE 43 Ca 0.03 -0.78 0.21 0.00 -0.05 0.00 0.00 56.93 56.34 1soy s PHE 43 Cb -0.14 -1.57 1.21 0.00 -0.63 0.00 0.00 43.02 41.90 1soy s PHE 43 CO -0.10 0.27 1.92 0.93 -0.05 0.00 0.00 175.22 178.19 1soy h GLU 44 N 1.92 0.24 0.00 1.99 4.39 -1.93 -2.09 114.58 119.10 1soy h GLU 44 Ca -0.43 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.26 1soy h GLU 44 Cb 1.24 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.84 1soy h GLU 44 CO 0.76 0.16 0.00 -1.71 -1.16 0.00 0.00 179.01 177.06 1soy n ASN 45 N -4.43 0.40 0.00 1.42 2.85 -1.26 -4.85 115.26 109.39 1soy n ASN 45 Ca 0.15 0.62 0.00 0.00 -0.11 0.00 0.00 54.58 55.25 1soy n ASN 45 Cb 0.66 -0.70 0.00 0.00 1.24 0.00 0.00 39.78 40.98 1soy n ASN 45 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1soy n GLY 46 N -0.44 1.54 3.84 8.20 0.00 -0.79 -5.06 105.19 112.48 1soy n GLY 46 Ca 0.01 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.58 4.15 -0.05 1.61 0.01 -1.26 -4.98 113.70 111.60 1soy s SER 47 Ca 0.00 0.97 -0.03 0.00 1.31 0.00 0.00 55.95 58.20 1soy s SER 47 Cb 0.00 -1.56 0.02 0.00 0.21 0.00 0.00 66.02 64.69 1soy s SER 47 CO 0.00 -2.15 0.11 -0.54 0.41 0.00 0.00 173.24 171.08 1soy s LYS 48 N -5.37 0.10 -0.13 12.44 1.02 -1.26 -4.19 119.74 122.34 1soy s LYS 48 Ca 0.62 0.23 -0.07 0.00 0.02 0.00 0.00 55.97 56.78 1soy s LYS 48 Cb -0.13 -0.05 -0.04 0.00 -0.52 0.00 0.00 37.83 37.08 1soy s LYS 48 CO 0.52 -0.08 0.11 0.42 -0.92 0.00 0.00 175.35 175.40 1soy s ILE 49 N 0.56 5.25 -0.10 2.17 -1.09 -0.90 -4.77 121.20 122.31 1soy s ILE 49 Ca -0.04 0.12 0.01 0.00 -2.23 0.00 0.00 60.65 58.51 1soy s ILE 49 Cb -0.06 -3.30 0.02 0.00 -1.58 0.00 0.00 42.46 37.54 1soy s ILE 49 CO -0.02 0.57 -0.11 -0.51 -1.23 0.00 0.00 174.94 173.64 1soy s ILE 50 N -0.64 1.20 -0.15 2.92 1.10 0.51 -0.71 121.20 125.43 1soy s ILE 50 Ca 0.12 -0.45 -0.00 0.00 -0.51 0.00 0.00 60.65 59.81 1soy s ILE 50 Cb -0.12 -1.13 0.03 0.00 0.15 0.00 0.00 42.46 41.39 1soy s ILE 50 CO 0.02 0.38 -0.09 -0.63 -2.11 0.00 0.00 174.94 172.52 1soy s ILE 51 N 1.16 1.27 0.29 2.00 1.01 -0.12 -2.15 121.20 124.65 1soy s ILE 51 Ca -0.05 -0.56 -0.18 0.00 0.00 0.00 0.00 60.65 59.87 1soy s ILE 51 Cb -0.14 -1.31 0.02 0.00 0.01 0.00 0.00 42.46 41.04 1soy s ILE 51 CO -0.03 0.30 0.67 0.21 0.00 0.00 0.00 174.94 176.09 1soy s ASN 52 N 1.59 -0.15 0.10 3.58 2.47 -1.26 -1.77 114.94 119.51 1soy s ASN 52 Ca 0.03 -0.78 0.01 0.00 0.42 0.00 0.00 52.86 52.54 1soy s ASN 52 Cb -0.14 0.71 -0.04 0.00 -1.45 0.00 0.00 41.25 40.33 1soy s ASN 52 CO -0.09 -1.35 -0.04 0.00 -3.72 0.00 0.00 177.10 171.91 1soy s ARG 53 N -3.70 0.85 -0.17 0.43 1.04 -1.26 -2.22 118.95 113.91 1soy s ARG 53 Ca 0.15 -1.36 -0.05 0.00 -1.04 0.00 0.00 55.73 53.44 1soy s ARG 53 Cb -0.04 -0.10 -0.03 0.00 -2.04 0.00 0.00 34.95 32.73 1soy s ARG 53 CO 0.08 -0.07 -0.01 -0.65 -0.04 0.00 0.00 175.30 174.61 1soy s GLN 54 N -3.88 3.71 0.29 3.89 -1.52 -1.26 -5.02 119.66 115.87 1soy s GLN 54 Ca 0.14 -0.49 -0.02 0.00 -1.95 0.00 0.00 55.36 53.04 1soy s GLN 54 Cb 0.06 -2.99 0.41 0.00 -0.22 0.00 0.00 33.01 30.27 1soy s GLN 54 CO -0.04 0.21 1.94 1.49 -0.25 0.00 0.00 175.29 178.64 1soy h GLU 55 N 6.83 1.07 -6.32 2.91 4.81 -2.01 -3.40 114.58 118.48 1soy h GLU 55 Ca -0.33 -0.09 -0.54 0.00 -0.13 0.00 0.00 59.36 58.27 1soy h GLU 55 Cb 1.18 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 30.34 1soy h GLU 55 CO 0.64 0.74 1.05 -2.14 -0.73 0.00 0.00 179.01 178.57 1soy s PRO 56 N -5.82 4.19 0.10 0.92 0.02 -1.26 -4.76 135.00 128.40 1soy s PRO 56 Ca -0.11 2.22 0.00 0.00 0.02 0.00 0.00 61.00 63.12 1soy s PRO 56 Cb 0.17 -3.87 0.00 0.00 0.02 0.00 0.00 34.50 30.82 1soy s PRO 56 CO 0.80 -0.80 0.00 1.28 -0.33 0.00 0.00 177.00 177.95 1soy n LEU 57 N 6.65 -2.76 -2.77 -5.54 4.32 -1.26 -4.83 117.00 110.82 1soy n LEU 57 Ca 0.17 0.80 -0.28 0.00 -0.02 0.00 0.00 56.01 56.68 1soy n LEU 57 Cb 0.42 -0.02 -0.09 0.00 -1.62 0.00 0.00 43.42 42.11 1soy n LEU 57 CO 0.62 -0.11 2.67 1.41 -1.22 0.00 0.00 177.39 180.77 1soy n HIS 58 N -0.39 1.41 -3.87 -1.77 8.25 -1.26 -4.75 115.22 112.85 1soy n HIS 58 Ca 0.00 -2.43 -0.11 0.00 -0.26 0.00 0.00 57.72 54.91 1soy n HIS 58 Cb 0.00 -2.13 -0.11 0.00 1.12 0.00 0.00 29.99 28.88 1soy n HIS 58 CO 0.00 0.00 0.00 1.14 0.64 0.00 0.00 176.34 178.12 1soy s GLN 59 N 1.69 0.39 0.14 -0.41 -2.07 -1.26 -4.87 119.66 113.26 1soy s GLN 59 Ca 0.69 -0.27 0.11 0.00 -1.82 0.00 0.00 55.36 54.07 1soy s GLN 59 Cb 0.24 0.16 -0.04 0.00 -1.09 0.00 0.00 33.01 32.28 1soy s GLN 59 CO -0.04 -0.08 -0.25 0.08 -1.32 0.00 0.00 175.29 173.68 1soy s VAL 60 N -1.01 2.17 0.32 3.63 1.01 -1.22 -4.28 120.40 121.01 1soy s VAL 60 Ca -0.11 -1.79 -0.10 0.00 0.00 0.00 0.00 61.98 59.98 1soy s VAL 60 Cb -0.06 -1.95 -0.07 0.00 0.00 0.00 0.00 36.38 34.31 1soy s VAL 60 CO 0.01 0.00 0.66 -1.66 0.00 0.00 0.00 175.10 174.11 1soy s TRP 61 N -1.26 3.44 -0.50 5.22 1.48 -0.94 -1.07 118.94 125.32 1soy s TRP 61 Ca 0.14 0.93 0.00 0.00 -1.06 0.00 0.00 56.10 56.11 1soy s TRP 61 Cb -0.09 -2.33 0.13 0.00 -1.16 0.00 0.00 33.47 30.02 1soy s TRP 61 CO 0.07 0.08 0.27 -0.51 -4.06 0.00 0.00 176.95 172.80 1soy s LEU 62 N -3.39 4.88 -0.61 -4.66 1.43 -0.33 -4.35 118.68 111.65 1soy s LEU 62 Ca 0.49 -2.62 -0.20 0.00 -1.03 0.00 0.00 54.13 50.77 1soy s LEU 62 Cb -0.11 -1.75 0.09 0.00 0.03 0.00 0.00 46.19 44.46 1soy s LEU 62 CO 0.26 -0.36 0.77 0.00 0.23 0.00 0.00 176.35 177.25 1soy s ALA 63 N 0.27 3.33 0.00 4.21 0.00 -0.92 -1.66 121.76 127.00 1soy s ALA 63 Ca 0.14 -2.11 0.00 0.00 0.00 0.00 0.00 51.96 49.99 1soy s ALA 63 Cb -0.22 -3.61 0.00 0.00 0.00 0.00 0.00 23.12 19.29 1soy s ALA 63 CO -0.03 -2.45 0.00 2.41 0.00 0.00 0.00 175.76 175.68 1soy n THR 64 N 5.65 0.00 0.00 0.00 -1.04 -1.26 -0.36 114.28 117.27 1soy n THR 64 Ca -0.08 0.00 -0.20 0.00 -2.04 0.00 0.00 64.05 61.73 1soy n THR 64 Cb 0.43 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.80 1soy n THR 64 CO 0.00 0.00 0.00 0.50 -0.64 0.00 0.00 175.07 174.93 1soy h LYS 65 N 0.00 0.21 0.00 -2.82 3.11 -1.88 -3.40 116.57 111.78 1soy h LYS 65 Ca 0.00 -0.36 -0.11 0.00 -2.81 0.00 0.00 60.65 57.38 1soy h LYS 65 Cb 0.00 0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.35 1soy h LYS 65 CO 0.00 1.17 -0.51 1.96 -2.81 0.00 0.00 179.45 179.26 1soy h GLN 66 N -0.50 0.00 0.00 1.90 7.50 -1.94 -3.47 115.11 118.60 1soy h GLN 66 Ca -0.19 0.00 0.00 0.00 0.50 0.00 0.00 58.65 58.96 1soy h GLN 66 Cb 1.55 0.00 0.00 0.00 0.05 0.00 0.00 27.48 29.08 1soy h GLN 66 CO 0.07 0.51 0.00 0.41 -1.50 0.00 0.00 178.83 178.32 1soy n GLY 67 N 0.55 1.95 0.00 3.46 0.00 -1.26 -5.01 105.19 104.88 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 -0.17 0.75 3.50 -0.02 0.00 -1.23 -4.90 105.19 103.12 1soy n GLY 68 Ca 0.00 -0.65 -0.39 0.00 0.00 0.00 0.00 46.02 44.98 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 -0.24 3.20 0.54 1.61 2.02 -0.66 -4.82 117.35 118.99 1soy s TYR 69 Ca 0.00 -0.30 -0.12 0.00 -0.37 0.00 0.00 57.07 56.28 1soy s TYR 69 Cb 0.00 -2.40 -0.06 0.00 -0.40 0.00 0.00 41.96 39.11 1soy s TYR 69 CO 0.00 -0.36 0.95 -3.38 -1.57 0.00 0.00 175.55 171.19 1soy s HIS 70 N 1.68 3.54 -0.12 2.71 -3.43 -1.26 -1.18 115.29 117.23 1soy s HIS 70 Ca 0.06 1.26 0.01 0.00 -0.80 0.00 0.00 55.06 55.59 1soy s HIS 70 Cb -0.17 -2.66 -0.01 0.00 -1.43 0.00 0.00 32.58 28.32 1soy s HIS 70 CO 0.08 -0.46 -0.17 -0.59 -2.00 0.00 0.00 174.74 171.61 1soy s PHE 71 N -2.84 2.73 0.55 0.38 -0.71 -0.23 -0.78 117.98 117.07 1soy s PHE 71 Ca 0.55 -0.79 0.04 0.00 -1.04 0.00 0.00 56.93 55.69 1soy s PHE 71 Cb -0.10 -1.80 0.03 0.00 -1.21 0.00 0.00 43.02 39.94 1soy s PHE 71 CO 0.43 -0.29 0.31 -0.51 -1.34 0.00 0.00 175.22 173.82 1soy s ASP 72 N 0.37 4.50 -0.34 1.98 1.11 -0.36 -3.42 116.67 120.52 1soy s ASP 72 Ca -0.13 -1.38 -0.03 0.00 0.18 0.00 0.00 52.55 51.19 1soy s ASP 72 Cb -0.17 0.54 0.07 0.00 1.07 0.00 0.00 42.92 44.43 1soy s ASP 72 CO 0.06 -1.09 0.08 -0.22 1.18 0.00 0.00 175.17 175.18 1soy s LEU 73 N -4.21 4.39 0.05 1.23 2.96 -1.26 -0.65 118.68 121.19 1soy s LEU 73 Ca 0.25 -1.48 -0.19 0.00 -0.22 0.00 0.00 54.13 52.49 1soy s LEU 73 Cb -0.02 -1.78 -0.14 0.00 0.50 0.00 0.00 46.19 44.75 1soy s LEU 73 CO 0.16 -0.36 1.32 0.50 -1.32 0.00 0.00 176.35 176.65 1soy h LYS 74 N 8.05 0.44 0.00 1.98 3.64 -1.87 -3.47 116.57 125.34 1soy h LYS 74 Ca -0.19 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 58.93 1soy h LYS 74 Cb 1.06 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1soy h LYS 74 CO 0.59 0.85 0.00 0.41 -2.27 0.00 0.00 179.45 179.04 1soy n GLY 75 N 0.33 -0.79 1.08 5.01 0.00 -1.26 -4.95 105.19 104.61 1soy n GLY 75 Ca -0.06 0.62 0.04 0.00 0.00 0.00 0.00 46.02 46.62 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 0.00 3.05 -3.64 1.61 8.00 -1.26 -4.80 116.55 119.51 1soy n ASP 76 Ca 0.00 -2.36 -0.07 0.00 0.71 0.00 0.00 54.79 53.06 1soy n ASP 76 Cb 0.00 -0.52 -0.07 0.00 -0.02 0.00 0.00 41.12 40.51 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 -1.79 0.48 0.19 -1.24 2.12 -1.26 -5.16 118.70 112.03 1soy s GLU 77 Ca 0.26 0.63 -0.15 0.00 0.36 0.00 0.00 54.97 56.07 1soy s GLU 77 Cb 0.19 0.20 -0.08 0.00 0.26 0.00 0.00 34.13 34.70 1soy s GLU 77 CO 0.10 -0.07 0.62 -1.58 -0.54 0.00 0.00 175.26 173.79 1soy s TRP 78 N 0.56 3.58 -0.12 5.30 0.52 -1.26 -3.10 118.94 124.41 1soy s TRP 78 Ca -0.00 1.15 0.00 0.00 0.02 0.00 0.00 56.10 57.27 1soy s TRP 78 Cb -0.05 -2.45 -0.02 0.00 -1.15 0.00 0.00 33.47 29.81 1soy s TRP 78 CO -0.09 0.35 -0.13 -1.50 0.02 0.00 0.00 176.95 175.60 1soy s ILE 79 N -1.57 3.05 0.18 2.03 2.07 0.18 -1.03 121.20 126.11 1soy s ILE 79 Ca 0.42 -0.67 -0.14 0.00 -1.41 0.00 0.00 60.65 58.85 1soy s ILE 79 Cb -0.15 -2.27 -0.07 0.00 0.13 0.00 0.00 42.46 40.10 1soy s ILE 79 CO 0.20 0.53 0.59 0.00 -1.91 0.00 0.00 174.94 174.34 1soy h ASP 81 N 3.26 -1.15 -5.44 0.00 3.58 -1.27 -3.40 116.42 112.01 1soy h ASP 81 Ca -0.48 0.24 -0.22 0.00 0.42 0.00 0.00 57.03 56.98 1soy h ASP 81 Cb 1.19 0.59 -0.07 0.00 1.72 0.00 0.00 39.33 42.75 1soy h ASP 81 CO 0.66 -0.30 -0.14 0.00 -2.88 0.00 0.00 179.24 176.59 1soy s ARG 82 N -6.01 1.90 0.00 0.28 1.70 -1.26 -4.99 118.95 110.57 1soy s ARG 82 Ca -0.14 -1.67 0.00 0.00 -0.47 0.00 0.00 55.73 53.45 1soy s ARG 82 Cb 0.17 0.46 0.00 0.00 -0.57 0.00 0.00 34.95 35.01 1soy s ARG 82 CO 0.70 -0.80 0.00 0.45 -1.08 0.00 0.00 175.30 174.57 1soy n SER 83 N -1.28 0.00 -3.15 -2.89 2.88 -1.26 -4.54 113.62 103.38 1soy n SER 83 Ca -0.00 0.00 0.05 0.00 -1.33 0.00 0.00 58.87 57.59 1soy n SER 83 Cb 0.61 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 64.07 1soy n SER 83 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1soy s GLY 84 N 0.00 -0.80 -0.39 0.46 0.00 -1.26 -5.12 107.32 100.21 1soy s GLY 84 Ca 0.00 2.14 -0.27 0.00 0.00 0.00 0.00 44.72 46.59 1soy s GLY 84 CO 0.00 3.89 2.13 -1.83 0.00 0.00 0.00 173.10 177.29 1soy s GLU 85 N 2.93 2.77 -0.30 2.90 4.04 -1.26 -4.79 118.70 124.99 1soy s GLU 85 Ca 0.15 1.47 -0.16 0.00 0.04 0.00 0.00 54.97 56.47 1soy s GLU 85 Cb -0.07 -4.40 0.18 0.00 0.02 0.00 0.00 34.13 29.85 1soy s GLU 85 CO -0.19 -2.53 1.11 0.99 -1.84 0.00 0.00 175.26 172.81 1soy s THR 86 N 9.36 -0.09 0.00 1.83 2.01 -1.26 -4.57 115.64 122.91 1soy s THR 86 Ca 0.90 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.90 1soy s THR 86 Cb -0.22 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.29 1soy s THR 86 CO 0.30 0.00 0.02 0.33 -0.69 0.00 0.00 174.62 174.58 1soy n PHE 87 N 3.82 0.00 0.19 4.92 7.35 -0.20 -1.74 117.46 131.80 1soy n PHE 87 Ca -0.15 0.00 0.06 0.00 -0.76 0.00 0.00 57.45 56.60 1soy n PHE 87 Cb 0.56 0.00 0.33 0.00 0.35 0.00 0.00 39.48 40.72 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 -0.16 -5.13 4.06 -1.97 -1.81 115.95 110.94 1soy h TRP 88 Ca 0.00 0.00 -0.07 0.00 2.06 0.00 0.00 58.89 60.88 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 0.38 -0.17 -0.44 -3.56 0.00 0.00 178.44 174.65 1soy h ASP 89 N 0.00 0.43 -0.32 -3.49 5.19 -1.99 0.46 116.42 116.70 1soy h ASP 89 Ca -0.00 -0.48 -0.13 0.00 -0.62 0.00 0.00 57.03 55.79 1soy h ASP 89 Cb 0.91 -0.12 -0.01 0.00 0.18 0.00 0.00 39.33 40.29 1soy h ASP 89 CO 0.05 0.83 -0.31 0.25 -3.12 0.00 0.00 179.24 176.94 1soy h LEU 90 N 0.05 0.83 -0.95 1.55 5.85 -1.19 -2.32 115.31 119.13 1soy h LEU 90 Ca 0.03 -0.46 0.08 0.00 0.84 0.00 0.00 57.88 58.36 1soy h LEU 90 Cb 0.71 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 41.43 1soy h LEU 90 CO 0.04 1.12 0.59 0.25 -0.34 0.00 0.00 178.44 180.11 1soy h LEU 91 N 0.55 0.91 -0.25 2.25 5.85 -1.37 -1.04 115.31 122.21 1soy h LEU 91 Ca 0.05 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.85 1soy h LEU 91 Cb 0.88 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.70 1soy h LEU 91 CO 0.08 0.55 -0.05 -0.08 -0.34 0.00 0.00 178.44 178.59 1soy h GLU 92 N 1.03 0.01 -0.32 1.25 4.81 0.18 0.31 114.58 121.86 1soy h GLU 92 Ca 0.43 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.67 1soy h GLU 92 Cb 0.28 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.65 1soy h GLU 92 CO -0.21 0.01 0.21 1.96 -0.73 0.00 0.00 179.01 180.25 1soy h GLN 93 N 0.01 0.41 -0.65 1.92 7.50 -1.04 0.13 115.11 123.40 1soy h GLN 93 Ca 0.12 -0.02 -0.03 0.00 0.50 0.00 0.00 58.65 59.21 1soy h GLN 93 Cb 0.18 -0.09 -0.03 0.00 0.05 0.00 0.00 27.48 27.58 1soy h GLN 93 CO -0.25 0.27 0.28 0.00 -1.50 0.00 0.00 178.83 177.64 1soy h ALA 94 N 1.12 0.84 0.19 3.87 0.00 -0.88 -2.30 119.26 122.09 1soy h ALA 94 Ca 0.12 -0.16 -0.31 0.00 0.00 0.00 0.00 54.91 54.56 1soy h ALA 94 Cb -0.05 -0.25 0.02 0.00 0.00 0.00 0.00 17.79 17.51 1soy h ALA 94 CO -0.03 0.43 -1.37 0.00 0.00 0.00 0.00 179.25 178.28 1soy h ALA 95 N 1.12 -0.02 -0.88 0.00 0.00 -0.33 -2.38 119.26 116.78 1soy h ALA 95 Ca 0.22 -0.88 0.04 0.00 0.00 0.00 0.00 54.91 54.29 1soy h ALA 95 Cb 0.17 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 1soy h ALA 95 CO -0.02 0.85 0.58 1.79 0.00 0.00 0.00 179.25 182.44 1soy h THR 96 N 0.11 1.13 0.81 0.00 1.35 -0.77 0.14 112.91 115.67 1soy h THR 96 Ca -0.20 -0.37 -0.04 0.00 -0.55 0.00 0.00 66.41 65.25 1soy h THR 96 Cb 2.07 -0.04 0.01 0.00 -1.73 0.00 0.00 68.15 68.45 1soy h THR 96 CO 0.24 0.20 -0.42 -0.61 -0.25 0.00 0.00 175.52 174.68 1soy h GLN 97 N 1.08 -1.08 -0.49 4.72 5.75 -1.43 -0.67 115.11 122.99 1soy h GLN 97 Ca 0.36 0.07 -0.04 0.00 -0.15 0.00 0.00 58.65 58.89 1soy h GLN 97 Cb 0.06 0.25 -0.02 0.00 1.07 0.00 0.00 27.48 28.83 1soy h GLN 97 CO -0.11 -0.72 0.14 1.96 -2.65 0.00 0.00 178.83 177.45 1soy h GLN 98 N -1.12 0.77 0.02 1.69 1.08 -1.27 -3.23 115.11 113.05 1soy h GLN 98 Ca -0.11 -0.17 -0.20 0.00 -1.45 0.00 0.00 58.65 56.71 1soy h GLN 98 Cb 0.87 -0.11 -0.02 0.00 -0.05 0.00 0.00 27.48 28.18 1soy h GLN 98 CO 0.17 0.73 -0.93 0.00 -0.95 0.00 0.00 178.83 177.84 1soy h ALA 99 N 1.00 0.46 0.00 3.87 0.00 -0.83 -3.44 119.26 120.31 1soy h ALA 99 Ca 0.16 -0.79 0.00 0.00 0.00 0.00 0.00 54.91 54.28 1soy h ALA 99 Cb 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1soy h ALA 99 CO -0.00 1.02 0.00 0.41 0.00 0.00 0.00 179.25 180.68 1soy n GLY 100 N 1.04 0.95 3.82 0.00 0.00 -0.28 -4.71 105.19 106.01 1soy n GLY 100 Ca -0.03 -0.06 -0.03 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.42 1.22 -0.01 1.61 -1.05 -1.10 -5.02 118.70 113.92 1soy s GLU 101 Ca 0.00 -0.74 -0.30 0.00 -0.15 0.00 0.00 54.97 53.78 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 -0.57 1.65 0.99 0.95 0.00 0.00 175.26 178.28 1soy s THR 102 N -2.62 3.43 -0.11 1.83 2.01 -1.26 -4.31 115.64 114.61 1soy s THR 102 Ca 0.18 0.65 -0.10 0.00 0.31 0.00 0.00 61.69 62.72 1soy s THR 102 Cb -0.02 -3.42 -0.05 0.00 0.01 0.00 0.00 72.50 69.03 1soy s THR 102 CO 0.04 -0.04 0.23 0.54 -0.69 0.00 0.00 174.62 174.69 1soy s VAL 103 N 3.57 5.35 -0.76 3.82 0.11 -1.26 -5.04 120.40 126.19 1soy s VAL 103 Ca 0.74 0.41 0.03 0.00 -2.93 0.00 0.00 61.98 60.22 1soy s VAL 103 Cb -0.35 -3.52 0.19 0.00 -1.53 0.00 0.00 36.38 31.17 1soy s VAL 103 CO 0.31 0.55 0.62 -0.24 -3.33 0.00 0.00 175.10 173.01 1soy n SER 104 N 2.39 3.50 -0.10 3.54 2.88 -1.26 -4.73 113.62 119.84 1soy n SER 104 Ca -0.17 -3.22 -0.12 0.00 -1.33 0.00 0.00 58.87 54.03 1soy n SER 104 Cb 0.53 -0.84 -0.12 0.00 -0.75 0.00 0.00 64.21 63.04 1soy n SER 104 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 1soy n PHE 105 N 1.92 0.00 1.50 0.66 3.72 -1.26 -4.95 117.46 119.05 1soy n PHE 105 Ca 0.22 0.00 0.14 0.00 -0.05 0.00 0.00 57.45 57.76 1soy n PHE 105 Cb 0.36 -0.85 0.53 0.00 -0.94 0.00 0.00 39.48 38.58 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25