#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy s ASN 2 N 0.00 -0.26 0.38 7.83 2.20 -1.26 -4.99 114.94 118.83 1soy s ASN 2 Ca 0.00 0.04 0.12 0.00 -0.94 0.00 0.00 52.86 52.08 1soy s ASN 2 Cb 0.00 0.40 0.75 0.00 -2.00 0.00 0.00 41.25 40.39 1soy s ASN 2 CO 0.00 -0.60 1.85 -2.24 -2.94 0.00 0.00 177.10 173.17 1soy h ASP 3 N 3.23 0.05 0.36 3.54 2.03 -1.84 -1.50 116.42 122.30 1soy h ASP 3 Ca -0.31 -0.02 -0.02 0.00 -0.73 0.00 0.00 57.03 55.96 1soy h ASP 3 Cb 1.19 -0.01 0.00 0.00 -0.83 0.00 0.00 39.33 39.68 1soy h ASP 3 CO 0.43 0.37 -0.17 -1.28 -1.03 0.00 0.00 179.24 177.55 1soy h SER 4 N 0.05 -0.41 -0.62 4.15 0.87 -1.97 -1.52 113.55 114.10 1soy h SER 4 Ca 0.00 -0.09 -0.04 0.00 -1.23 0.00 0.00 61.79 60.44 1soy h SER 4 Cb 0.58 0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 62.62 1soy h SER 4 CO 0.04 -0.16 0.24 -0.33 -0.53 0.00 0.00 176.83 176.09 1soy h GLU 5 N -0.66 0.93 -0.62 2.24 5.08 -1.97 -1.32 114.58 118.27 1soy h GLU 5 Ca -0.05 -0.18 0.10 0.00 -1.00 0.00 0.00 59.36 58.23 1soy h GLU 5 Cb 0.47 -0.15 -0.11 0.00 0.50 0.00 0.00 28.75 29.46 1soy h GLU 5 CO 0.08 0.80 -0.39 0.35 -1.00 0.00 0.00 179.01 178.85 1soy h PHE 6 N 0.87 -1.12 -0.02 4.33 3.57 -1.30 -0.37 116.94 122.90 1soy h PHE 6 Ca 0.21 0.08 -0.11 0.00 3.53 0.00 0.00 57.97 61.68 1soy h PHE 6 Cb 0.22 0.58 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 1soy h PHE 6 CO 0.01 -0.40 -0.50 1.12 -2.23 0.00 0.00 178.31 176.31 1soy h HIS 7 N -0.18 0.05 -0.05 0.41 2.07 -0.97 -1.05 115.15 115.42 1soy h HIS 7 Ca 0.21 -0.01 -0.02 0.00 -2.85 0.00 0.00 60.37 57.70 1soy h HIS 7 Cb 0.56 -0.01 -0.00 0.00 2.57 0.00 0.00 27.41 30.53 1soy h HIS 7 CO -0.70 0.53 -0.04 -0.09 -3.07 0.00 0.00 177.93 174.57 1soy h ARG 8 N 0.03 0.12 -0.48 5.12 2.43 -0.76 -1.57 114.38 119.27 1soy h ARG 8 Ca -0.00 -0.06 -0.06 0.00 -0.81 0.00 0.00 59.98 59.05 1soy h ARG 8 Cb 0.90 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.42 1soy h ARG 8 CO 0.07 0.53 0.03 -0.07 -1.51 0.00 0.00 179.97 179.02 1soy h LEU 9 N -0.29 0.74 -0.34 3.80 3.38 -1.10 -2.28 115.31 119.21 1soy h LEU 9 Ca 0.01 -0.16 0.03 0.00 0.09 0.00 0.00 57.88 57.85 1soy h LEU 9 Cb 0.50 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 1soy h LEU 9 CO 0.01 0.78 0.15 0.00 0.09 0.00 0.00 178.44 179.47 1soy h ALA 10 N 1.30 0.41 -0.68 1.53 0.00 -1.14 -1.97 119.26 118.71 1soy h ALA 10 Ca 0.15 0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.15 1soy h ALA 10 Cb 0.40 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.11 1soy h ALA 10 CO 0.01 -0.24 0.37 0.22 0.00 0.00 0.00 179.25 179.62 1soy h ASP 11 N 0.31 0.55 0.35 0.00 1.82 -1.02 -0.11 116.42 118.31 1soy h ASP 11 Ca 0.15 0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 56.81 1soy h ASP 11 Cb 0.09 -0.08 -0.02 0.00 0.68 0.00 0.00 39.33 40.01 1soy h ASP 11 CO -0.13 0.35 -0.35 1.56 -1.61 0.00 0.00 179.24 179.07 1soy h GLN 12 N 0.69 -0.67 -0.38 0.28 1.08 -1.14 -2.37 115.11 112.60 1soy h GLN 12 Ca 0.31 0.05 -0.16 0.00 -1.45 0.00 0.00 58.65 57.39 1soy h GLN 12 Cb 0.20 0.15 -0.01 0.00 -0.05 0.00 0.00 27.48 27.78 1soy h GLN 12 CO -0.19 -0.45 -0.40 1.37 -0.95 0.00 0.00 178.83 178.22 1soy h LEU 13 N -0.69 1.00 -0.35 1.46 8.10 -1.24 -1.84 115.31 121.74 1soy h LEU 13 Ca -0.04 -0.46 0.06 0.00 0.11 0.00 0.00 57.88 57.54 1soy h LEU 13 Cb 0.60 -0.28 -0.05 0.00 -0.44 0.00 0.00 40.66 40.49 1soy h LEU 13 CO -0.04 1.26 0.03 -0.50 -4.11 0.00 0.00 178.44 175.08 1soy h TRP 14 N 0.76 0.04 -0.73 0.17 6.55 -1.12 -1.56 115.95 120.06 1soy h TRP 14 Ca 0.06 0.02 -0.05 0.00 0.95 0.00 0.00 58.89 59.87 1soy h TRP 14 Cb 0.99 0.03 -0.03 0.00 -0.86 0.00 0.00 29.16 29.29 1soy h TRP 14 CO 0.06 -0.03 0.24 1.25 -1.05 0.00 0.00 178.44 178.92 1soy h LEU 15 N 0.14 1.04 -0.33 -4.49 5.85 -1.33 -1.92 115.31 114.27 1soy h LEU 15 Ca 0.17 -0.18 0.07 0.00 0.84 0.00 0.00 57.88 58.78 1soy h LEU 15 Cb 0.22 -0.27 -0.07 0.00 0.37 0.00 0.00 40.66 40.91 1soy h LEU 15 CO -0.26 0.95 -0.13 0.74 -0.34 0.00 0.00 178.44 179.41 1soy h THR 16 N 1.08 0.57 -0.08 1.05 2.02 -0.85 0.21 112.91 116.90 1soy h THR 16 Ca 0.24 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.40 1soy h THR 16 Cb 0.28 0.57 -0.00 0.00 -1.74 0.00 0.00 68.15 67.25 1soy h THR 16 CO -0.01 0.00 -0.01 0.40 0.37 0.00 0.00 175.52 176.27 1soy h ILE 17 N -0.07 1.27 0.01 3.11 2.04 -1.18 -1.62 117.51 121.08 1soy h ILE 17 Ca 0.17 -0.85 0.03 0.00 1.00 0.00 0.00 64.86 65.21 1soy h ILE 17 Cb 0.32 1.67 -0.05 0.00 -0.74 0.00 0.00 36.82 38.03 1soy h ILE 17 CO -0.38 0.24 -0.28 -0.08 0.00 0.00 0.00 178.15 177.65 1soy h GLU 18 N -0.16 -0.42 -0.11 2.37 4.81 -1.21 -2.19 114.58 117.68 1soy h GLU 18 Ca 0.02 0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.30 1soy h GLU 18 Cb 0.38 0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.83 1soy h GLU 18 CO 0.01 -0.28 -0.00 1.49 -0.73 0.00 0.00 179.01 179.50 1soy h GLU 19 N -0.43 0.04 -0.51 1.92 4.81 -0.62 0.23 114.58 120.00 1soy h GLU 19 Ca 0.06 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 1soy h GLU 19 Cb 0.51 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.86 1soy h GLU 19 CO -0.23 0.02 0.32 -0.09 -0.73 0.00 0.00 179.01 178.31 1soy h ARG 20 N 0.04 0.69 -0.20 1.92 9.65 -1.15 -0.18 114.38 125.14 1soy h ARG 20 Ca 0.05 -0.05 -0.18 0.00 -1.10 0.00 0.00 59.98 58.70 1soy h ARG 20 Cb 0.06 -0.15 0.00 0.00 -1.39 0.00 0.00 29.97 28.50 1soy h ARG 20 CO -0.09 0.48 -0.58 -0.07 2.80 0.00 0.00 179.97 182.51 1soy h LEU 21 N 0.69 0.86 -1.33 3.80 3.38 -1.32 -1.79 115.31 119.60 1soy h LEU 21 Ca 0.19 -0.58 0.02 0.00 0.09 0.00 0.00 57.88 57.59 1soy h LEU 21 Cb -0.04 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.42 1soy h LEU 21 CO -0.04 1.29 0.46 -0.78 0.09 0.00 0.00 178.44 179.47 1soy h ASP 22 N 0.48 0.77 -0.82 -0.43 3.58 -0.38 -1.61 116.42 118.01 1soy h ASP 22 Ca -0.02 -0.02 -0.49 0.00 0.42 0.00 0.00 57.03 56.93 1soy h ASP 22 Cb 1.20 -0.19 -0.27 0.00 1.72 0.00 0.00 39.33 41.80 1soy h ASP 22 CO 0.13 0.55 0.39 -0.67 -2.88 0.00 0.00 179.24 176.75 1soy n ASP 23 N -4.44 4.67 -0.05 2.28 2.03 -0.09 -4.47 116.55 116.48 1soy n ASP 23 Ca 0.08 -3.72 -0.01 0.00 0.52 0.00 0.00 54.79 51.65 1soy n ASP 23 Cb 0.07 -0.78 -0.00 0.00 -0.72 0.00 0.00 41.12 39.69 1soy n ASP 23 CO 0.00 0.00 0.00 -0.25 -1.92 0.00 0.00 177.20 175.03 1soy h TRP 24 N 1.40 0.00 0.00 -0.67 -0.00 -0.37 -3.48 115.95 112.84 1soy h TRP 24 Ca 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 58.89 59.39 1soy h TRP 24 Cb 1.86 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 31.02 1soy h TRP 24 CO 1.35 0.00 0.00 -3.47 -0.00 0.00 0.00 178.44 176.32 1soy n ASP 25 N -4.26 0.00 0.00 2.65 2.03 -1.26 -4.94 116.55 110.77 1soy n ASP 25 Ca -0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.29 1soy n ASP 25 Cb 0.07 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1soy n GLY 26 N 0.00 2.19 0.01 0.27 0.00 -1.26 -1.87 105.19 104.53 1soy n GLY 26 Ca 0.00 -0.27 0.10 0.00 0.00 0.00 0.00 46.02 45.85 1soy n GLY 26 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1soy n ASP 27 N 9.59 0.50 -4.57 1.61 8.00 -1.26 -5.05 116.55 125.36 1soy n ASP 27 Ca 0.00 -0.05 -0.29 0.00 0.71 0.00 0.00 54.79 55.16 1soy n ASP 27 Cb 0.00 1.86 0.13 0.00 -0.02 0.00 0.00 41.12 43.09 1soy n ASP 27 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1soy s SER 28 N -4.20 3.93 0.08 -2.24 1.04 -0.78 -5.12 113.70 106.40 1soy s SER 28 Ca -0.06 0.51 0.05 0.00 0.48 0.00 0.00 55.95 56.92 1soy s SER 28 Cb 0.13 -0.81 -0.03 0.00 0.10 0.00 0.00 66.02 65.40 1soy s SER 28 CO 0.82 -2.24 -0.14 -0.62 0.98 0.00 0.00 173.24 172.04 1soy s ASP 29 N -4.71 1.72 -0.26 7.02 -1.08 -1.26 -4.80 116.67 113.30 1soy s ASP 29 Ca 0.67 -0.65 -0.05 0.00 -0.52 0.00 0.00 52.55 52.01 1soy s ASP 29 Cb -0.08 -0.05 0.14 0.00 -1.46 0.00 0.00 42.92 41.47 1soy s ASP 29 CO 0.50 -0.09 0.49 0.27 0.52 0.00 0.00 175.17 176.86 1soy s ILE 30 N -1.42 -0.78 -0.28 4.11 -5.25 -1.26 -3.41 121.20 112.91 1soy s ILE 30 Ca -0.00 0.02 0.03 0.00 -0.99 0.00 0.00 60.65 59.71 1soy s ILE 30 Cb -0.09 -0.85 0.07 0.00 2.95 0.00 0.00 42.46 44.54 1soy s ILE 30 CO 0.02 -0.02 -0.06 -1.81 -1.79 0.00 0.00 174.94 171.28 1soy s ASP 31 N 2.70 4.51 0.05 4.36 1.01 0.01 -4.88 116.67 124.43 1soy s ASP 31 Ca 0.08 -1.60 -0.23 0.00 0.71 0.00 0.00 52.55 51.51 1soy s ASP 31 Cb -0.14 -1.55 -0.06 0.00 1.01 0.00 0.00 42.92 42.18 1soy s ASP 31 CO -0.17 -0.25 0.70 0.00 0.21 0.00 0.00 175.17 175.66 1soy s GLU 33 N -0.40 3.01 -0.37 0.00 2.02 0.20 -4.97 118.70 118.19 1soy s GLU 33 Ca 0.35 -0.62 -0.05 0.00 0.02 0.00 0.00 54.97 54.67 1soy s GLU 33 Cb -0.20 -2.60 0.07 0.00 0.10 0.00 0.00 34.13 31.50 1soy s GLU 33 CO 0.21 0.46 0.15 -1.50 0.02 0.00 0.00 175.26 174.61 1soy s ILE 34 N -0.27 3.57 -0.77 -1.63 1.10 -1.26 -1.97 121.20 119.97 1soy s ILE 34 Ca 0.03 -1.55 0.03 0.00 -0.51 0.00 0.00 60.65 58.65 1soy s ILE 34 Cb -0.13 -3.21 0.23 0.00 0.15 0.00 0.00 42.46 39.51 1soy s ILE 34 CO 0.03 -0.41 0.78 0.59 -2.11 0.00 0.00 174.94 173.82 1soy n ASN 35 N 4.73 4.00 0.00 4.50 3.02 -0.08 -5.00 115.26 126.43 1soy n ASN 35 Ca -0.09 -3.32 0.00 0.00 -0.03 0.00 0.00 54.58 51.14 1soy n ASN 35 Cb 0.43 -0.85 0.00 0.00 -0.61 0.00 0.00 39.78 38.75 1soy n ASN 35 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1soy n GLY 36 N 1.48 1.86 0.11 7.41 0.00 -1.26 -1.74 105.19 113.05 1soy n GLY 36 Ca 0.25 0.08 0.09 0.00 0.00 0.00 0.00 46.02 46.45 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 0.00 4.74 3.13 -0.02 0.00 -1.26 -4.98 105.19 106.80 1soy n GLY 37 Ca 0.00 -1.11 -0.32 0.00 0.00 0.00 0.00 46.02 44.60 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 -2.79 1.91 -0.14 1.61 1.01 -0.71 -4.34 120.40 116.95 1soy s VAL 38 Ca 0.31 -0.88 -0.02 0.00 0.00 0.00 0.00 61.98 61.40 1soy s VAL 38 Cb 0.27 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.93 1soy s VAL 38 CO 0.02 0.52 -0.09 -0.76 0.00 0.00 0.00 175.10 174.79 1soy s LEU 39 N 0.97 2.95 -0.10 3.92 1.43 -0.67 -0.91 118.68 126.27 1soy s LEU 39 Ca -0.04 -0.24 0.02 0.00 -1.03 0.00 0.00 54.13 52.83 1soy s LEU 39 Cb -0.15 -1.68 0.02 0.00 0.03 0.00 0.00 46.19 44.40 1soy s LEU 39 CO -0.04 0.17 -0.14 0.42 0.23 0.00 0.00 176.35 176.99 1soy s THR 40 N 0.34 1.38 -0.23 5.49 -4.23 -0.83 -1.24 115.64 116.32 1soy s THR 40 Ca -0.08 -0.58 -0.07 0.00 -1.18 0.00 0.00 61.69 59.79 1soy s THR 40 Cb -0.15 -1.27 -0.03 0.00 1.34 0.00 0.00 72.50 72.38 1soy s THR 40 CO 0.05 0.42 0.06 -0.63 -0.54 0.00 0.00 174.62 173.97 1soy s ILE 41 N 0.99 4.34 -0.13 2.99 1.01 -0.66 -0.62 121.20 129.12 1soy s ILE 41 Ca -0.07 -0.17 0.01 0.00 0.00 0.00 0.00 60.65 60.42 1soy s ILE 41 Cb -0.15 -3.00 -0.01 0.00 0.01 0.00 0.00 42.46 39.31 1soy s ILE 41 CO -0.01 0.38 -0.17 0.42 0.00 0.00 0.00 174.94 175.55 1soy s THR 42 N 1.27 2.61 0.43 2.92 -4.23 0.14 -1.62 115.64 117.17 1soy s THR 42 Ca 0.05 -0.81 0.06 0.00 -1.18 0.00 0.00 61.69 59.80 1soy s THR 42 Cb -0.15 -2.07 -0.06 0.00 1.34 0.00 0.00 72.50 71.56 1soy s THR 42 CO 0.03 0.53 0.02 0.72 -0.54 0.00 0.00 174.62 175.38 1soy s PHE 43 N 0.53 2.38 0.52 3.99 -0.71 -1.25 -0.81 117.98 122.62 1soy s PHE 43 Ca -0.11 -0.73 0.29 0.00 -1.04 0.00 0.00 56.93 55.34 1soy s PHE 43 Cb -0.16 -1.75 1.42 0.00 -1.21 0.00 0.00 43.02 41.31 1soy s PHE 43 CO 0.04 0.39 1.88 0.93 -1.34 0.00 0.00 175.22 177.12 1soy h GLU 44 N 1.66 0.07 0.00 1.99 4.39 -1.89 -1.57 114.58 119.22 1soy h GLU 44 Ca -0.44 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.26 1soy h GLU 44 Cb 1.26 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.89 1soy h GLU 44 CO 0.79 0.04 0.00 -0.91 -1.16 0.00 0.00 179.01 177.77 1soy h ASN 45 N 0.07 0.00 0.00 1.42 4.21 -1.94 -3.46 115.58 115.88 1soy h ASN 45 Ca 0.43 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.94 1soy h ASN 45 Cb 1.61 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.81 1soy h ASN 45 CO -0.04 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.71 1soy n GLY 46 N -0.35 0.86 3.90 2.83 0.00 -0.59 -5.04 105.19 106.80 1soy n GLY 46 Ca 0.00 0.00 -0.28 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 -3.01 6.35 0.12 1.61 0.01 -1.26 -5.00 113.70 112.53 1soy s SER 47 Ca 0.00 0.89 -0.17 0.00 1.31 0.00 0.00 55.95 57.98 1soy s SER 47 Cb 0.00 -2.23 0.04 0.00 0.21 0.00 0.00 66.02 64.04 1soy s SER 47 CO 0.00 -0.45 0.44 -1.59 0.41 0.00 0.00 173.24 172.04 1soy s LYS 48 N -4.33 1.09 -0.14 12.44 -2.85 -1.26 -3.79 119.74 120.90 1soy s LYS 48 Ca 0.47 -0.64 -0.07 0.00 -1.00 0.00 0.00 55.97 54.73 1soy s LYS 48 Cb -0.10 0.49 -0.04 0.00 -2.06 0.00 0.00 37.83 36.11 1soy s LYS 48 CO 0.39 -0.43 0.13 0.42 0.10 0.00 0.00 175.35 175.95 1soy s ILE 49 N -3.69 5.42 -0.17 3.79 -1.09 -0.64 -4.45 121.20 120.38 1soy s ILE 49 Ca 0.02 0.18 0.00 0.00 -2.23 0.00 0.00 60.65 58.62 1soy s ILE 49 Cb 0.01 -3.39 0.04 0.00 -1.58 0.00 0.00 42.46 37.54 1soy s ILE 49 CO -0.11 0.58 -0.10 -0.63 -1.23 0.00 0.00 174.94 173.45 1soy s ILE 50 N -0.70 1.41 -0.08 2.92 -1.09 0.50 -1.65 121.20 122.52 1soy s ILE 50 Ca 0.13 -0.73 0.02 0.00 -2.23 0.00 0.00 60.65 57.83 1soy s ILE 50 Cb -0.12 -1.47 0.01 0.00 -1.58 0.00 0.00 42.46 39.31 1soy s ILE 50 CO 0.03 0.25 -0.12 -0.63 -1.23 0.00 0.00 174.94 173.24 1soy s ILE 51 N 1.52 1.16 0.15 2.92 1.01 -0.37 -1.77 121.20 125.81 1soy s ILE 51 Ca 0.02 -0.47 -0.13 0.00 0.00 0.00 0.00 60.65 60.06 1soy s ILE 51 Cb -0.15 -1.07 0.02 0.00 0.01 0.00 0.00 42.46 41.26 1soy s ILE 51 CO -0.09 0.37 0.36 0.21 0.00 0.00 0.00 174.94 175.79 1soy s ASN 52 N 0.84 -0.10 0.04 3.58 3.84 -1.26 -1.67 114.94 120.21 1soy s ASN 52 Ca -0.11 -0.56 0.05 0.00 0.21 0.00 0.00 52.86 52.45 1soy s ASN 52 Cb -0.15 0.46 -0.02 0.00 -0.55 0.00 0.00 41.25 40.99 1soy s ASN 52 CO 0.02 -0.89 -0.15 0.00 -2.79 0.00 0.00 177.10 173.28 1soy s ARG 53 N -3.87 1.01 0.00 0.43 1.04 -1.26 -1.69 118.95 114.60 1soy s ARG 53 Ca 0.08 -0.80 0.00 0.00 -1.04 0.00 0.00 55.73 53.97 1soy s ARG 53 Cb 0.02 -1.04 0.00 0.00 -2.04 0.00 0.00 34.95 31.89 1soy s ARG 53 CO -0.07 0.26 0.00 0.94 -0.04 0.00 0.00 175.30 176.39 1soy n GLN 54 N 1.85 0.00 -1.67 3.89 7.27 -1.26 -5.01 117.38 122.44 1soy n GLN 54 Ca -0.18 0.00 -0.32 0.00 0.07 0.00 0.00 57.00 56.57 1soy n GLN 54 Cb 0.54 -0.22 0.05 0.00 2.41 0.00 0.00 30.24 33.03 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 -1.00 2.77 0.32 3.69 0.41 -1.25 -4.95 118.70 118.70 1soy s GLU 55 Ca 0.00 1.27 0.17 0.00 -0.41 0.00 0.00 54.97 55.99 1soy s GLU 55 Cb 0.00 -1.96 0.38 0.00 -1.78 0.00 0.00 34.13 30.77 1soy s GLU 55 CO 0.00 -1.25 1.59 -1.00 -0.49 0.00 0.00 175.26 174.10 1soy h PRO 56 N -0.23 0.00 0.00 0.39 0.13 -2.01 -3.43 132.00 126.85 1soy h PRO 56 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1soy h PRO 56 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1soy h PRO 56 CO 0.54 0.47 0.00 1.28 -0.23 0.00 0.00 178.00 180.06 1soy n LEU 57 N -3.39 0.00 -3.36 1.56 4.77 -1.26 -4.70 117.00 110.62 1soy n LEU 57 Ca 0.01 0.00 -0.26 0.00 -0.03 0.00 0.00 56.01 55.73 1soy n LEU 57 Cb 0.63 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.64 1soy n LEU 57 CO 0.39 0.00 -0.03 1.41 -1.33 0.00 0.00 177.39 177.83 1soy n HIS 58 N 0.00 2.48 -3.72 -1.77 8.25 -1.26 -4.15 115.22 115.05 1soy n HIS 58 Ca 0.00 -3.99 -0.17 0.00 -0.26 0.00 0.00 57.72 53.31 1soy n HIS 58 Cb 0.00 -0.50 -0.16 0.00 1.12 0.00 0.00 29.99 30.45 1soy n HIS 58 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 1soy s GLN 59 N -2.10 -0.02 0.19 -0.41 -0.21 -1.26 -4.23 119.66 111.62 1soy s GLN 59 Ca 0.38 0.33 0.09 0.00 0.02 0.00 0.00 55.36 56.19 1soy s GLN 59 Cb 0.15 -0.32 -0.04 0.00 1.00 0.00 0.00 33.01 33.80 1soy s GLN 59 CO -0.04 -0.24 -0.18 0.08 -2.12 0.00 0.00 175.29 172.79 1soy s VAL 60 N 1.61 1.92 0.24 1.09 1.01 -1.00 -3.76 120.40 121.50 1soy s VAL 60 Ca -0.03 -2.03 -0.06 0.00 0.00 0.00 0.00 61.98 59.86 1soy s VAL 60 Cb -0.12 -1.95 -0.06 0.00 0.00 0.00 0.00 36.38 34.25 1soy s VAL 60 CO -0.04 -0.35 0.51 -1.66 0.00 0.00 0.00 175.10 173.56 1soy s TRP 61 N -2.22 3.46 -0.31 5.22 1.48 -0.68 -0.52 118.94 125.37 1soy s TRP 61 Ca 0.19 0.69 -0.02 0.00 -1.06 0.00 0.00 56.10 55.89 1soy s TRP 61 Cb -0.05 -2.13 0.11 0.00 -1.16 0.00 0.00 33.47 30.24 1soy s TRP 61 CO 0.08 0.26 0.14 -1.17 -4.06 0.00 0.00 176.95 172.20 1soy s LEU 62 N -3.13 1.17 -0.10 -4.66 1.98 -0.68 -4.17 118.68 109.09 1soy s LEU 62 Ca 0.44 -1.56 -0.04 0.00 -2.89 0.00 0.00 54.13 50.08 1soy s LEU 62 Cb -0.11 -0.53 -0.04 0.00 0.66 0.00 0.00 46.19 46.17 1soy s LEU 62 CO 0.26 -0.41 0.06 0.00 -1.89 0.00 0.00 176.35 174.37 1soy s ALA 63 N 1.75 3.53 0.00 5.97 0.00 -0.73 -1.66 121.76 130.63 1soy s ALA 63 Ca 0.11 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.33 1soy s ALA 63 Cb -0.18 -1.70 0.00 0.00 0.00 0.00 0.00 23.12 21.25 1soy s ALA 63 CO -0.27 0.59 0.00 -2.37 0.00 0.00 0.00 175.76 173.70 1soy n THR 64 N 2.13 0.00 -0.00 0.00 5.66 -1.26 -0.37 114.28 120.43 1soy n THR 64 Ca -0.19 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 60.77 1soy n THR 64 Cb 0.54 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 69.31 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1soy n LYS 65 N -0.98 0.09 0.21 1.09 0.00 -1.26 -4.73 118.16 112.58 1soy n LYS 65 Ca 0.00 0.04 0.09 0.00 0.00 0.00 0.00 58.31 58.44 1soy n LYS 65 Cb 0.00 -0.66 0.40 0.00 0.00 0.00 0.00 35.03 34.76 1soy n LYS 65 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.40 179.36 1soy h GLN 66 N -0.17 0.00 0.00 1.64 4.20 -1.93 -3.45 115.11 115.40 1soy h GLN 66 Ca -0.07 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1soy h GLN 66 Cb 0.75 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.53 1soy h GLN 66 CO -0.05 0.27 0.00 0.41 -0.67 0.00 0.00 178.83 178.79 1soy n GLY 67 N 0.27 0.21 0.09 3.46 0.00 -1.26 -5.00 105.19 102.95 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 0.00 0.67 3.57 -0.02 0.00 -1.25 -4.97 105.19 103.18 1soy n GLY 68 Ca 0.00 -0.65 -0.37 0.00 0.00 0.00 0.00 46.02 45.01 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 -0.66 3.20 0.45 1.61 2.02 -0.67 -4.75 117.35 118.55 1soy s TYR 69 Ca 0.00 -0.02 -0.08 0.00 -0.37 0.00 0.00 57.07 56.60 1soy s TYR 69 Cb 0.00 -2.28 -0.05 0.00 -0.40 0.00 0.00 41.96 39.23 1soy s TYR 69 CO 0.00 -0.14 0.78 -3.38 -1.57 0.00 0.00 175.55 171.25 1soy s HIS 70 N 1.42 3.52 -0.02 2.71 -3.43 -1.26 -1.69 115.29 116.54 1soy s HIS 70 Ca 0.06 0.95 0.04 0.00 -0.80 0.00 0.00 55.06 55.31 1soy s HIS 70 Cb -0.15 -2.39 -0.01 0.00 -1.43 0.00 0.00 32.58 28.61 1soy s HIS 70 CO 0.06 -0.20 -0.13 -0.59 -2.00 0.00 0.00 174.74 171.88 1soy s PHE 71 N -2.56 1.26 0.19 0.38 -0.71 0.32 -1.23 117.98 115.64 1soy s PHE 71 Ca 0.50 -0.27 0.07 0.00 -1.04 0.00 0.00 56.93 56.19 1soy s PHE 71 Cb -0.10 -0.83 -0.05 0.00 -1.21 0.00 0.00 43.02 40.83 1soy s PHE 71 CO 0.38 -0.06 -0.14 0.34 -1.34 0.00 0.00 175.22 174.40 1soy s ASP 72 N -0.17 2.50 -0.22 1.98 2.15 -0.33 -2.39 116.67 120.19 1soy s ASP 72 Ca 0.02 -1.00 -0.18 0.00 0.43 0.00 0.00 52.55 51.82 1soy s ASP 72 Cb -0.07 -0.12 -0.03 0.00 -0.30 0.00 0.00 42.92 42.40 1soy s ASP 72 CO 0.00 -0.17 0.52 -0.22 -0.17 0.00 0.00 175.17 175.13 1soy s LEU 73 N -3.24 4.11 -0.13 -1.34 0.20 -1.26 0.05 118.68 117.07 1soy s LEU 73 Ca 0.21 0.62 -0.11 0.00 0.69 0.00 0.00 54.13 55.54 1soy s LEU 73 Cb -0.01 -2.70 -0.09 0.00 -0.43 0.00 0.00 46.19 42.96 1soy s LEU 73 CO 0.06 -0.23 0.15 0.50 -0.29 0.00 0.00 176.35 176.54 1soy h LYS 74 N 7.68 0.00 0.00 1.98 1.63 -1.65 -3.47 116.57 122.73 1soy h LYS 74 Ca -0.31 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.49 1soy h LYS 74 Cb 1.15 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.78 1soy h LYS 74 CO 0.73 0.34 0.00 0.41 -3.45 0.00 0.00 179.45 177.48 1soy n GLY 75 N 1.66 -2.21 0.82 5.01 0.00 -1.26 -4.93 105.19 104.29 1soy n GLY 75 Ca -0.08 0.70 0.10 0.00 0.00 0.00 0.00 46.02 46.75 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 -0.77 2.45 -3.59 1.61 8.00 -1.26 -4.93 116.55 118.06 1soy n ASP 76 Ca 0.00 -1.86 -0.12 0.00 0.71 0.00 0.00 54.79 53.52 1soy n ASP 76 Cb 0.00 -0.19 -0.06 0.00 -0.02 0.00 0.00 41.12 40.85 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 -1.61 0.69 -0.07 -1.24 -1.05 -1.26 -5.16 118.70 108.99 1soy s GLU 77 Ca 0.34 0.44 0.02 0.00 -0.15 0.00 0.00 54.97 55.62 1soy s GLU 77 Cb 0.19 0.33 -0.03 0.00 -0.44 0.00 0.00 34.13 34.18 1soy s GLU 77 CO 0.27 -0.16 -0.10 -1.58 0.95 0.00 0.00 175.26 174.65 1soy s TRP 78 N -0.48 2.86 -0.10 4.83 0.52 -1.26 -1.61 118.94 123.70 1soy s TRP 78 Ca -0.02 -0.08 -0.12 0.00 0.02 0.00 0.00 56.10 55.90 1soy s TRP 78 Cb -0.02 -1.70 -0.05 0.00 -1.15 0.00 0.00 33.47 30.55 1soy s TRP 78 CO 0.01 0.24 0.29 0.42 0.02 0.00 0.00 176.95 177.93 1soy s ILE 79 N -0.68 5.27 -0.19 2.03 1.01 0.11 -0.69 121.20 128.06 1soy s ILE 79 Ca 0.10 0.55 -0.27 0.00 0.00 0.00 0.00 60.65 61.03 1soy s ILE 79 Cb -0.11 -3.59 -0.01 0.00 0.01 0.00 0.00 42.46 38.76 1soy s ILE 79 CO 0.01 0.51 0.92 0.00 0.00 0.00 0.00 174.94 176.38 1soy h ASP 81 N 7.39 0.23 -3.10 0.00 3.58 -1.51 -1.01 116.42 122.01 1soy h ASP 81 Ca -0.25 -0.33 -0.53 0.00 0.42 0.00 0.00 57.03 56.33 1soy h ASP 81 Cb 1.11 -0.06 0.01 0.00 1.72 0.00 0.00 39.33 42.10 1soy h ASP 81 CO 0.89 0.50 0.65 -0.13 -2.88 0.00 0.00 179.24 178.27 1soy s ARG 82 N -4.88 4.38 0.00 0.28 1.81 -1.26 -2.93 118.95 116.34 1soy s ARG 82 Ca -0.14 1.88 0.00 0.00 -1.72 0.00 0.00 55.73 55.75 1soy s ARG 82 Cb 0.05 -3.35 0.00 0.00 -0.45 0.00 0.00 34.95 31.20 1soy s ARG 82 CO 0.71 -0.36 0.00 0.45 -0.68 0.00 0.00 175.30 175.42 1soy n SER 83 N 4.15 0.00 -0.05 0.23 2.88 -1.26 -4.45 113.62 115.12 1soy n SER 83 Ca 0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.64 1soy n SER 83 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.91 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 0.77 0.00 0.46 0.00 -1.04 -5.13 105.19 100.25 1soy n GLY 84 Ca 0.00 -0.71 0.00 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 -0.03 0.31 -3.69 1.61 -0.58 -0.41 -4.90 120.64 112.95 1soy n GLU 85 Ca 0.00 0.00 -0.11 0.00 -0.42 0.00 0.00 57.16 56.63 1soy n GLU 85 Cb 0.02 0.00 -0.10 0.00 -0.57 0.00 0.00 31.44 30.79 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 3.83 -0.01 0.00 2.62 2.01 -1.26 -3.03 115.64 119.79 1soy s THR 86 Ca 0.00 0.04 0.00 0.00 0.31 0.00 0.00 61.69 62.04 1soy s THR 86 Cb 0.00 -0.70 0.00 0.00 0.01 0.00 0.00 72.50 71.81 1soy s THR 86 CO 0.00 0.02 0.34 2.22 -0.69 0.00 0.00 174.62 176.51 1soy n PHE 87 N 3.75 0.00 0.01 4.92 -1.74 0.14 -0.98 117.46 123.56 1soy n PHE 87 Ca -0.19 0.00 -0.02 0.00 -0.56 0.00 0.00 57.45 56.68 1soy n PHE 87 Cb 0.56 0.00 0.25 0.00 1.52 0.00 0.00 39.48 41.81 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 0.52 -0.73 2.97 4.06 -1.98 -2.01 115.95 118.78 1soy h TRP 88 Ca 0.00 -0.08 -0.02 0.00 2.06 0.00 0.00 58.89 60.85 1soy h TRP 88 Cb 0.00 -0.14 -0.03 0.00 -1.00 0.00 0.00 29.16 27.99 1soy h TRP 88 CO 0.00 0.61 0.40 -0.44 -3.56 0.00 0.00 178.44 175.45 1soy h ASP 89 N 0.44 0.91 -0.06 -3.49 3.32 -1.98 0.45 116.42 116.02 1soy h ASP 89 Ca 0.08 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 1soy h ASP 89 Cb 0.52 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 39.83 1soy h ASP 89 CO 0.03 0.75 -0.02 0.25 -1.72 0.00 0.00 179.24 178.53 1soy h LEU 90 N 1.00 0.11 -0.62 1.55 5.85 -0.82 -2.32 115.31 120.06 1soy h LEU 90 Ca 0.26 -0.39 0.12 0.00 0.84 0.00 0.00 57.88 58.70 1soy h LEU 90 Cb 0.04 -0.03 -0.09 0.00 0.37 0.00 0.00 40.66 40.96 1soy h LEU 90 CO -0.04 0.48 0.16 0.25 -0.34 0.00 0.00 178.44 178.95 1soy h LEU 91 N -0.25 0.07 -0.04 2.25 5.85 -1.25 -0.88 115.31 121.06 1soy h LEU 91 Ca 0.01 0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.88 1soy h LEU 91 Cb 0.43 0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.54 1soy h LEU 91 CO 0.01 0.04 -0.28 -0.08 -0.34 0.00 0.00 178.44 177.79 1soy h GLU 92 N 0.30 -0.39 0.28 1.25 4.81 -0.07 -0.60 114.58 120.16 1soy h GLU 92 Ca 0.33 0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.58 1soy h GLU 92 Cb 0.48 0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.95 1soy h GLU 92 CO -0.39 -0.26 -0.17 0.37 -0.73 0.00 0.00 179.01 177.83 1soy h GLN 93 N -0.40 -0.41 -0.62 1.92 -0.00 -0.81 0.77 115.11 115.56 1soy h GLN 93 Ca 0.07 0.03 0.01 0.00 -0.00 0.00 0.00 58.65 58.76 1soy h GLN 93 Cb 0.50 0.09 -0.03 0.00 0.00 0.00 0.00 27.48 28.04 1soy h GLN 93 CO -0.26 -0.28 0.40 0.00 0.00 0.00 0.00 178.83 178.70 1soy h ALA 94 N 0.28 0.79 -0.28 3.38 0.00 -1.17 0.82 119.26 123.08 1soy h ALA 94 Ca -0.03 -0.04 -0.18 0.00 0.00 0.00 0.00 54.91 54.66 1soy h ALA 94 Cb 0.35 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1soy h ALA 94 CO 0.03 0.20 -0.53 0.00 0.00 0.00 0.00 179.25 178.95 1soy h ALA 95 N 1.24 0.45 -0.55 0.00 0.00 -1.03 -2.32 119.26 117.04 1soy h ALA 95 Ca 0.23 -0.51 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 1soy h ALA 95 Cb -0.07 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 1soy h ALA 95 CO -0.06 0.65 0.14 1.15 0.00 0.00 0.00 179.25 181.13 1soy h THR 96 N 0.64 1.22 0.27 0.00 2.02 -0.71 0.14 112.91 116.50 1soy h THR 96 Ca 0.01 -0.80 0.00 0.00 0.77 0.00 0.00 66.41 66.39 1soy h THR 96 Cb 1.15 0.66 -0.02 0.00 -1.74 0.00 0.00 68.15 68.20 1soy h THR 96 CO 0.12 0.30 -0.25 -0.61 0.37 0.00 0.00 175.52 175.45 1soy h GLN 97 N 0.81 -0.52 -0.06 6.66 5.75 -0.73 0.22 115.11 127.25 1soy h GLN 97 Ca 0.18 0.04 -0.17 0.00 -0.15 0.00 0.00 58.65 58.54 1soy h GLN 97 Cb 0.28 0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.94 1soy h GLN 97 CO -0.00 -0.35 -0.72 -0.56 -2.65 0.00 0.00 178.83 174.55 1soy h GLN 98 N -0.54 0.30 -0.03 1.69 3.07 -1.27 -3.31 115.11 115.02 1soy h GLN 98 Ca -0.01 -0.25 -0.23 0.00 0.09 0.00 0.00 58.65 58.25 1soy h GLN 98 Cb 0.49 0.05 0.02 0.00 0.08 0.00 0.00 27.48 28.12 1soy h GLN 98 CO -0.04 0.90 -0.87 0.00 0.09 0.00 0.00 178.83 178.91 1soy h ALA 99 N 1.03 0.15 0.00 0.06 0.00 -0.94 -3.48 119.26 116.07 1soy h ALA 99 Ca -0.03 -0.64 0.00 0.00 0.00 0.00 0.00 54.91 54.24 1soy h ALA 99 Cb 1.29 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.11 1soy h ALA 99 CO 0.12 0.59 0.00 0.41 0.00 0.00 0.00 179.25 180.36 1soy n GLY 100 N 1.00 0.69 3.60 0.00 0.00 0.78 -4.99 105.19 106.27 1soy n GLY 100 Ca -0.10 -0.71 -0.04 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.17 0.29 0.12 1.61 -1.05 -1.19 -5.06 118.70 111.26 1soy s GLU 101 Ca 0.00 -0.09 -0.31 0.00 -0.15 0.00 0.00 54.97 54.42 1soy s GLU 101 Cb 0.00 0.13 -0.08 0.00 -0.44 0.00 0.00 34.13 33.74 1soy s GLU 101 CO 0.00 -0.12 1.35 0.99 0.95 0.00 0.00 175.26 178.43 1soy s THR 102 N -2.29 3.37 -0.26 1.83 2.01 -1.26 -4.23 115.64 114.81 1soy s THR 102 Ca 0.09 1.01 -0.10 0.00 0.31 0.00 0.00 61.69 63.00 1soy s THR 102 Cb -0.01 -3.65 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 1soy s THR 102 CO -0.05 0.09 0.14 -0.69 -0.69 0.00 0.00 174.62 173.43 1soy s VAL 103 N 0.92 4.98 -0.05 3.82 1.01 -1.26 -4.98 120.40 124.84 1soy s VAL 103 Ca 0.62 0.05 -0.01 0.00 0.00 0.00 0.00 61.98 62.65 1soy s VAL 103 Cb -0.36 -3.35 -0.03 0.00 0.00 0.00 0.00 36.38 32.64 1soy s VAL 103 CO 0.31 0.30 0.01 -0.44 0.00 0.00 0.00 175.10 175.28 1soy s SER 104 N 1.58 5.23 0.00 3.32 0.01 -1.26 -4.69 113.70 117.89 1soy s SER 104 Ca 0.07 0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.42 1soy s SER 104 Cb -0.15 -1.44 0.00 0.00 0.21 0.00 0.00 66.02 64.64 1soy s SER 104 CO 0.08 0.34 0.00 2.22 0.41 0.00 0.00 173.24 176.28 1soy n PHE 105 N 1.83 0.00 0.46 2.43 1.16 -1.26 -4.31 117.46 117.76 1soy n PHE 105 Ca -0.17 0.00 0.06 0.00 -1.87 0.00 0.00 57.45 55.47 1soy n PHE 105 Cb 0.53 0.06 0.05 0.00 -1.61 0.00 0.00 39.48 38.51 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -1.87 0.00 0.00 176.76 175.43