#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy n ASN 2 N 0.00 0.00 -0.10 7.83 5.03 -1.26 -4.06 115.26 122.70 1soy n ASN 2 Ca 0.00 0.00 -0.07 0.00 0.87 0.00 0.00 54.58 55.38 1soy n ASN 2 Cb 0.00 0.00 0.01 0.00 -1.02 0.00 0.00 39.78 38.77 1soy n ASN 2 CO 0.00 0.00 0.00 -0.78 -1.83 0.00 0.00 177.26 174.65 1soy h ASP 3 N 0.00 0.15 -0.75 6.41 3.58 -1.86 -0.04 116.42 123.91 1soy h ASP 3 Ca 0.00 0.03 0.01 0.00 0.42 0.00 0.00 57.03 57.49 1soy h ASP 3 Cb 0.00 0.01 -0.04 0.00 1.72 0.00 0.00 39.33 41.03 1soy h ASP 3 CO 0.00 0.13 0.50 0.28 -2.88 0.00 0.00 179.24 177.26 1soy h SER 4 N 0.28 0.87 -0.12 2.28 0.02 -1.95 -0.07 113.55 114.87 1soy h SER 4 Ca 0.15 -0.03 -0.06 0.00 -0.84 0.00 0.00 61.79 61.02 1soy h SER 4 Cb 0.11 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.44 1soy h SER 4 CO -0.15 0.63 -0.17 -0.08 -1.14 0.00 0.00 176.83 175.93 1soy h GLU 5 N 1.02 0.32 -0.23 3.45 4.57 -1.72 -1.57 114.58 120.42 1soy h GLU 5 Ca 0.28 -0.19 0.06 0.00 -1.18 0.00 0.00 59.36 58.33 1soy h GLU 5 Cb -0.11 0.02 -0.07 0.00 -0.16 0.00 0.00 28.75 28.42 1soy h GLU 5 CO -0.06 0.76 -0.32 0.35 -1.18 0.00 0.00 179.01 178.56 1soy h PHE 6 N -0.09 -0.87 -0.50 0.92 3.57 -0.96 -1.28 116.94 117.72 1soy h PHE 6 Ca 0.01 0.05 0.01 0.00 3.53 0.00 0.00 57.97 61.57 1soy h PHE 6 Cb 0.72 0.42 -0.03 0.00 2.79 0.00 0.00 35.95 39.85 1soy h PHE 6 CO 0.10 -0.39 0.32 0.45 -2.23 0.00 0.00 178.31 176.56 1soy h HIS 7 N -0.33 0.60 0.35 0.41 3.86 -0.95 0.32 115.15 119.42 1soy h HIS 7 Ca 0.13 0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.35 1soy h HIS 7 Cb 0.53 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.78 1soy h HIS 7 CO -0.45 0.36 -0.33 0.00 0.86 0.00 0.00 177.93 178.37 1soy h ARG 8 N 0.65 -0.68 -0.58 2.45 3.08 -1.22 -2.08 114.38 115.99 1soy h ARG 8 Ca 0.19 0.05 -0.09 0.00 0.07 0.00 0.00 59.98 60.20 1soy h ARG 8 Cb -0.04 0.16 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 1soy h ARG 8 CO -0.06 -0.46 -0.00 -0.07 -1.07 0.00 0.00 179.97 178.31 1soy h LEU 9 N -0.71 1.00 -0.13 3.04 3.38 -1.09 -1.83 115.31 118.98 1soy h LEU 9 Ca -0.02 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.63 1soy h LEU 9 Cb 0.64 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 1soy h LEU 9 CO -0.05 1.07 0.06 0.00 0.09 0.00 0.00 178.44 179.60 1soy h ALA 10 N 0.97 0.16 -0.39 1.53 0.00 -0.36 0.12 119.26 121.28 1soy h ALA 10 Ca 0.16 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 1soy h ALA 10 Cb 0.55 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1soy h ALA 10 CO 0.03 -0.26 -0.11 -0.44 0.00 0.00 0.00 179.25 178.46 1soy h ASP 11 N 0.06 0.68 -0.30 0.00 5.19 -1.40 -0.43 116.42 120.23 1soy h ASP 11 Ca 0.04 -0.19 -0.01 0.00 -0.62 0.00 0.00 57.03 56.25 1soy h ASP 11 Cb 0.14 -0.18 -0.01 0.00 0.18 0.00 0.00 39.33 39.46 1soy h ASP 11 CO -0.00 0.82 0.16 1.56 -3.12 0.00 0.00 179.24 178.66 1soy h GLN 12 N 0.63 0.41 -0.27 3.56 1.08 -1.16 -1.97 115.11 117.39 1soy h GLN 12 Ca 0.11 -0.05 -0.15 0.00 -1.45 0.00 0.00 58.65 57.11 1soy h GLN 12 Cb 0.56 -0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.90 1soy h GLN 12 CO 0.04 0.36 -0.44 1.37 -0.95 0.00 0.00 178.83 179.20 1soy h LEU 13 N 0.36 0.73 -0.49 1.46 8.10 -0.55 0.12 115.31 125.04 1soy h LEU 13 Ca 0.10 -0.34 0.05 0.00 0.11 0.00 0.00 57.88 57.80 1soy h LEU 13 Cb 0.07 -0.20 -0.08 0.00 -0.44 0.00 0.00 40.66 40.01 1soy h LEU 13 CO -0.02 1.06 -0.45 -0.50 -4.11 0.00 0.00 178.44 174.42 1soy h TRP 14 N 0.54 -1.41 -0.22 0.17 -0.00 -1.11 0.55 115.95 114.49 1soy h TRP 14 Ca 0.04 0.08 0.00 0.00 -0.00 0.00 0.00 58.89 59.01 1soy h TRP 14 Cb 0.98 0.68 -0.01 0.00 -0.00 0.00 0.00 29.16 30.81 1soy h TRP 14 CO 0.05 -0.36 0.14 1.25 -0.00 0.00 0.00 178.44 179.52 1soy h LEU 15 N -0.21 0.25 -0.06 -4.49 5.85 -1.18 -2.13 115.31 113.34 1soy h LEU 15 Ca 0.08 -0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.81 1soy h LEU 15 Cb 0.42 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.36 1soy h LEU 15 CO -0.57 0.18 -0.07 0.74 -0.34 0.00 0.00 178.44 178.38 1soy h THR 16 N 0.29 0.79 -0.31 1.05 2.02 -0.57 0.14 112.91 116.34 1soy h THR 16 Ca 0.08 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.22 1soy h THR 16 Cb -0.03 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 1soy h THR 16 CO -0.02 0.00 0.04 0.40 0.37 0.00 0.00 175.52 176.32 1soy h ILE 17 N -0.10 1.24 0.34 3.11 2.04 -0.89 0.21 117.51 123.46 1soy h ILE 17 Ca 0.05 -0.82 -0.01 0.00 1.00 0.00 0.00 64.86 65.08 1soy h ILE 17 Cb 0.17 1.18 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 1soy h ILE 17 CO -0.12 0.27 -0.27 -0.08 0.00 0.00 0.00 178.15 177.95 1soy h GLU 18 N 0.33 -0.59 -0.12 2.37 4.81 -1.24 -2.36 114.58 117.79 1soy h GLU 18 Ca 0.09 0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.38 1soy h GLU 18 Cb 0.36 0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.85 1soy h GLU 18 CO 0.01 -0.39 -0.00 1.49 -0.73 0.00 0.00 179.01 179.38 1soy h GLU 19 N -0.61 0.04 -0.89 1.92 4.22 -0.69 0.18 114.58 118.75 1soy h GLU 19 Ca -0.02 -0.00 0.05 0.00 0.08 0.00 0.00 59.36 59.46 1soy h GLU 19 Cb 0.53 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.72 1soy h GLU 19 CO -0.01 0.02 0.58 -0.09 -2.18 0.00 0.00 179.01 177.33 1soy h ARG 20 N 0.04 1.04 0.15 1.92 9.65 -0.92 -0.44 114.38 125.81 1soy h ARG 20 Ca 0.05 -0.06 -0.34 0.00 -1.10 0.00 0.00 59.98 58.53 1soy h ARG 20 Cb 0.06 -0.23 -0.00 0.00 -1.39 0.00 0.00 29.97 28.41 1soy h ARG 20 CO -0.09 0.69 -1.73 1.25 2.80 0.00 0.00 179.97 182.88 1soy h LEU 21 N 1.07 0.50 -2.21 3.80 5.85 -1.29 -3.33 115.31 119.69 1soy h LEU 21 Ca 0.36 -0.79 -0.01 0.00 0.84 0.00 0.00 57.88 58.29 1soy h LEU 21 Cb 0.09 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 40.96 1soy h LEU 21 CO -0.12 1.67 -0.04 -0.78 -0.34 0.00 0.00 178.44 178.83 1soy h ASP 22 N 0.09 0.00 -0.56 1.25 3.58 -0.49 -1.70 116.42 118.59 1soy h ASP 22 Ca -0.33 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.13 1soy h ASP 22 Cb 2.06 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 43.09 1soy h ASP 22 CO 0.16 0.04 0.37 -0.78 -2.88 0.00 0.00 179.24 176.15 1soy h ASP 23 N 0.00 0.64 -3.51 2.28 3.58 -1.19 -3.45 116.42 114.76 1soy h ASP 23 Ca -0.00 -0.02 -0.53 0.00 0.42 0.00 0.00 57.03 56.91 1soy h ASP 23 Cb 0.09 -0.16 -0.03 0.00 1.72 0.00 0.00 39.33 40.95 1soy h ASP 23 CO 0.01 0.46 0.19 0.86 -2.88 0.00 0.00 179.24 177.87 1soy s TRP 24 N -5.65 3.88 -0.04 0.28 -0.00 -0.64 -5.06 118.94 111.71 1soy s TRP 24 Ca -0.09 1.62 0.01 0.00 -0.00 0.00 0.00 56.10 57.64 1soy s TRP 24 Cb 0.18 -2.79 0.02 0.00 -0.00 0.00 0.00 33.47 30.87 1soy s TRP 24 CO 0.75 0.46 -0.06 0.34 -0.00 0.00 0.00 176.95 178.44 1soy s ASP 25 N -0.90 1.02 0.00 5.86 2.15 -1.26 -4.84 116.67 118.69 1soy s ASP 25 Ca 0.37 -0.15 0.00 0.00 0.43 0.00 0.00 52.55 53.20 1soy s ASP 25 Cb -0.23 -0.44 0.00 0.00 -0.30 0.00 0.00 42.92 41.95 1soy s ASP 25 CO 0.26 -0.02 0.00 0.61 -0.17 0.00 0.00 175.17 175.85 1soy n GLY 26 N 3.82 5.33 0.09 2.66 0.00 -1.26 -5.02 105.19 110.81 1soy n GLY 26 Ca -0.23 -1.42 -0.02 0.00 0.00 0.00 0.00 46.02 44.34 1soy n GLY 26 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1soy h ASP 27 N 0.00 0.00 -4.19 1.61 3.32 -2.01 -3.46 116.42 111.69 1soy h ASP 27 Ca 0.00 0.00 -0.49 0.00 0.02 0.00 0.00 57.03 56.56 1soy h ASP 27 Cb 0.00 0.00 0.07 0.00 0.22 0.00 0.00 39.33 39.62 1soy h ASP 27 CO 0.00 0.68 0.33 -0.94 -1.72 0.00 0.00 179.24 177.60 1soy s SER 28 N -5.93 5.60 0.48 6.45 1.04 -1.26 -5.12 113.70 114.96 1soy s SER 28 Ca -0.03 1.03 0.04 0.00 0.48 0.00 0.00 55.95 57.47 1soy s SER 28 Cb 0.08 -1.93 -0.02 0.00 0.10 0.00 0.00 66.02 64.25 1soy s SER 28 CO 0.81 -1.18 0.09 -0.62 0.98 0.00 0.00 173.24 173.32 1soy s ASP 29 N -4.32 4.20 -0.29 7.02 -1.08 -1.26 -4.89 116.67 116.06 1soy s ASP 29 Ca 0.56 -1.45 -0.05 0.00 -0.52 0.00 0.00 52.55 51.10 1soy s ASP 29 Cb -0.11 0.17 0.16 0.00 -1.46 0.00 0.00 42.92 41.68 1soy s ASP 29 CO 0.50 -0.77 0.60 -0.51 0.52 0.00 0.00 175.17 175.51 1soy s ILE 30 N -2.79 -0.96 -0.29 4.11 1.10 -1.26 -2.83 121.20 118.28 1soy s ILE 30 Ca 0.21 0.00 -0.01 0.00 -0.51 0.00 0.00 60.65 60.35 1soy s ILE 30 Cb 0.03 -0.97 0.09 0.00 0.15 0.00 0.00 42.46 41.76 1soy s ILE 30 CO 0.12 -0.00 0.07 -0.62 -2.11 0.00 0.00 174.94 172.40 1soy s ASP 31 N 2.84 3.88 0.05 4.50 2.15 0.59 -4.86 116.67 125.81 1soy s ASP 31 Ca 0.09 -1.50 -0.24 0.00 0.43 0.00 0.00 52.55 51.34 1soy s ASP 31 Cb -0.14 -0.89 -0.06 0.00 -0.30 0.00 0.00 42.92 41.54 1soy s ASP 31 CO -0.20 -0.38 0.73 0.00 -0.17 0.00 0.00 175.17 175.15 1soy s GLU 33 N -0.20 4.50 -0.37 0.00 2.02 0.83 -4.94 118.70 120.54 1soy s GLU 33 Ca 0.37 1.07 -0.04 0.00 0.02 0.00 0.00 54.97 56.39 1soy s GLU 33 Cb -0.20 -3.26 0.08 0.00 0.10 0.00 0.00 34.13 30.84 1soy s GLU 33 CO 0.22 0.56 0.14 0.42 0.02 0.00 0.00 175.26 176.62 1soy s ILE 34 N -1.06 3.45 -0.59 -1.63 -1.09 -1.26 -2.17 121.20 116.84 1soy s ILE 34 Ca 0.35 -1.59 0.06 0.00 -2.23 0.00 0.00 60.65 57.24 1soy s ILE 34 Cb -0.22 -3.14 0.27 0.00 -1.58 0.00 0.00 42.46 37.78 1soy s ILE 34 CO 0.25 -0.41 0.75 -3.20 -1.23 0.00 0.00 174.94 171.10 1soy n ASN 35 N 4.69 3.37 0.00 3.58 5.15 -0.29 -5.03 115.26 126.74 1soy n ASN 35 Ca -0.08 -3.38 0.00 0.00 -0.60 0.00 0.00 54.58 50.51 1soy n ASN 35 Cb 0.43 -0.65 0.00 0.00 -0.53 0.00 0.00 39.78 39.03 1soy n ASN 35 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1soy n GLY 36 N 0.73 0.88 0.35 8.20 0.00 -1.26 -1.25 105.19 112.85 1soy n GLY 36 Ca 0.29 0.48 0.04 0.00 0.00 0.00 0.00 46.02 46.82 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 0.90 3.29 -0.02 0.00 -1.26 -4.96 105.19 103.15 1soy n GLY 37 Ca 0.00 -0.23 -0.32 0.00 0.00 0.00 0.00 46.02 45.47 1soy n GLY 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1soy s VAL 38 N -0.79 2.47 -0.14 1.61 1.01 -0.38 -4.45 120.40 119.73 1soy s VAL 38 Ca 0.12 -0.88 -0.02 0.00 0.00 0.00 0.00 61.98 61.20 1soy s VAL 38 Cb 0.07 -1.98 -0.02 0.00 0.00 0.00 0.00 36.38 34.45 1soy s VAL 38 CO 0.10 0.55 -0.07 -0.76 0.00 0.00 0.00 175.10 174.92 1soy s LEU 39 N 0.22 3.07 -0.19 3.92 1.43 0.01 -1.14 118.68 126.01 1soy s LEU 39 Ca -0.13 -0.18 -0.01 0.00 -1.03 0.00 0.00 54.13 52.78 1soy s LEU 39 Cb -0.16 -1.72 0.05 0.00 0.03 0.00 0.00 46.19 44.39 1soy s LEU 39 CO 0.07 0.19 -0.01 0.42 0.23 0.00 0.00 176.35 177.24 1soy s THR 40 N 0.23 0.96 -0.35 5.49 -4.23 -0.92 -0.89 115.64 115.92 1soy s THR 40 Ca -0.05 -0.75 -0.21 0.00 -1.18 0.00 0.00 61.69 59.50 1soy s THR 40 Cb -0.14 -1.30 0.00 0.00 1.34 0.00 0.00 72.50 72.40 1soy s THR 40 CO 0.04 -0.08 0.68 -0.63 -0.54 0.00 0.00 174.62 174.09 1soy s ILE 41 N 1.67 4.84 -0.15 2.99 1.01 -0.55 -0.12 121.20 130.89 1soy s ILE 41 Ca -0.02 0.71 -0.02 0.00 0.00 0.00 0.00 60.65 61.32 1soy s ILE 41 Cb -0.17 -4.11 -0.02 0.00 0.01 0.00 0.00 42.46 38.17 1soy s ILE 41 CO -0.07 -0.34 -0.09 -0.89 0.00 0.00 0.00 174.94 173.55 1soy s THR 42 N 2.82 3.40 0.10 2.92 2.01 -0.22 -1.76 115.64 124.91 1soy s THR 42 Ca 0.27 -0.53 0.08 0.00 0.31 0.00 0.00 61.69 61.81 1soy s THR 42 Cb -0.14 -2.46 -0.04 0.00 0.01 0.00 0.00 72.50 69.87 1soy s THR 42 CO 0.15 0.50 -0.14 -0.36 -0.69 0.00 0.00 174.62 174.08 1soy s PHE 43 N 0.48 2.63 -0.05 4.92 0.40 -1.09 -0.30 117.98 124.96 1soy s PHE 43 Ca -0.07 -0.21 0.30 0.00 -0.60 0.00 0.00 56.93 56.35 1soy s PHE 43 Cb -0.15 -1.40 1.40 0.00 0.51 0.00 0.00 43.02 43.38 1soy s PHE 43 CO 0.04 0.39 1.89 0.93 0.70 0.00 0.00 175.22 179.17 1soy h GLU 44 N 3.77 0.00 0.00 0.44 5.08 -1.85 -2.00 114.58 120.02 1soy h GLU 44 Ca -0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.87 1soy h GLU 44 Cb 1.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1soy h GLU 44 CO 0.49 0.00 0.00 -0.91 -1.00 0.00 0.00 179.01 177.59 1soy h ASN 45 N 0.00 0.00 0.00 1.42 4.21 -1.89 -3.45 115.58 115.87 1soy h ASN 45 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 1soy h ASN 45 Cb 0.25 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.45 1soy h ASN 45 CO 0.00 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.75 1soy n GLY 46 N -0.62 0.49 3.79 2.83 0.00 -0.75 -5.08 105.19 105.84 1soy n GLY 46 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.18 4.33 -0.29 1.61 0.01 -1.25 -4.92 113.70 111.02 1soy s SER 47 Ca 0.00 1.36 -0.18 0.00 1.31 0.00 0.00 55.95 58.44 1soy s SER 47 Cb 0.00 -2.09 0.14 0.00 0.21 0.00 0.00 66.02 64.28 1soy s SER 47 CO 0.00 -2.08 0.97 -0.75 0.41 0.00 0.00 173.24 171.79 1soy s LYS 48 N -5.11 0.43 0.02 12.44 2.20 -1.26 -2.65 119.74 125.80 1soy s LYS 48 Ca 0.61 0.68 0.05 0.00 -0.36 0.00 0.00 55.97 56.95 1soy s LYS 48 Cb -0.15 0.12 -0.03 0.00 -1.51 0.00 0.00 37.83 36.25 1soy s LYS 48 CO 0.55 -0.08 -0.11 0.42 -0.36 0.00 0.00 175.35 175.77 1soy s ILE 49 N 1.11 3.31 -0.18 5.43 -1.09 -0.72 -4.27 121.20 124.78 1soy s ILE 49 Ca -0.06 -0.93 0.01 0.00 -2.23 0.00 0.00 60.65 57.44 1soy s ILE 49 Cb -0.04 -2.42 0.02 0.00 -1.58 0.00 0.00 42.46 38.44 1soy s ILE 49 CO -0.13 0.38 -0.19 -0.63 -1.23 0.00 0.00 174.94 173.13 1soy s ILE 50 N -0.96 2.07 -0.10 2.92 -1.09 0.78 -1.48 121.20 123.34 1soy s ILE 50 Ca 0.16 -0.98 0.01 0.00 -2.23 0.00 0.00 60.65 57.61 1soy s ILE 50 Cb -0.11 -1.89 0.02 0.00 -1.58 0.00 0.00 42.46 38.90 1soy s ILE 50 CO 0.06 0.51 -0.13 -0.63 -1.23 0.00 0.00 174.94 173.52 1soy s ILE 51 N 1.28 1.31 0.23 2.92 1.01 -0.07 -1.48 121.20 126.40 1soy s ILE 51 Ca 0.04 -0.53 -0.22 0.00 0.00 0.00 0.00 60.65 59.94 1soy s ILE 51 Cb -0.13 -1.22 0.04 0.00 0.01 0.00 0.00 42.46 41.16 1soy s ILE 51 CO -0.13 0.40 0.70 0.21 0.00 0.00 0.00 174.94 176.13 1soy s ASN 52 N 1.04 -0.36 0.02 3.58 2.47 -1.26 -0.81 114.94 119.62 1soy s ASN 52 Ca -0.06 -0.38 0.03 0.00 0.42 0.00 0.00 52.86 52.87 1soy s ASN 52 Cb -0.15 0.66 -0.02 0.00 -1.45 0.00 0.00 41.25 40.30 1soy s ASN 52 CO -0.01 -1.18 -0.10 0.00 -3.72 0.00 0.00 177.10 172.09 1soy s ARG 53 N -3.81 0.67 0.00 0.43 1.70 -1.26 -1.87 118.95 114.80 1soy s ARG 53 Ca 0.08 -0.58 0.00 0.00 -0.47 0.00 0.00 55.73 54.76 1soy s ARG 53 Cb -0.04 -0.59 0.00 0.00 -0.57 0.00 0.00 34.95 33.75 1soy s ARG 53 CO -0.00 0.14 0.00 1.04 -1.08 0.00 0.00 175.30 175.40 1soy n GLN 54 N 2.11 0.00 -2.37 3.89 1.13 -1.24 -5.01 117.38 115.89 1soy n GLN 54 Ca -0.18 0.00 -0.43 0.00 -1.94 0.00 0.00 57.00 54.46 1soy n GLN 54 Cb 0.56 0.00 -0.02 0.00 0.11 0.00 0.00 30.24 30.88 1soy n GLN 54 CO 0.00 0.00 0.00 -1.21 -1.44 0.00 0.00 177.06 174.41 1soy s GLU 55 N -0.74 4.26 -0.03 -1.09 0.41 -1.22 -4.88 118.70 115.40 1soy s GLU 55 Ca 0.00 1.74 0.00 0.00 -0.41 0.00 0.00 54.97 56.30 1soy s GLU 55 Cb 0.00 -3.72 0.03 0.00 -1.78 0.00 0.00 34.13 28.66 1soy s GLU 55 CO 0.00 -0.65 1.67 -0.35 -0.49 0.00 0.00 175.26 175.44 1soy n PRO 56 N 6.23 1.09 0.00 0.39 -0.04 -1.26 -3.57 135.00 137.84 1soy n PRO 56 Ca 0.13 -0.18 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 1soy n PRO 56 Cb 0.45 -1.07 0.00 0.00 -0.04 0.00 0.00 33.50 32.84 1soy n PRO 56 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1soy n LEU 57 N 1.03 0.00 -3.43 1.53 4.77 -1.26 -4.07 117.00 115.57 1soy n LEU 57 Ca 0.03 0.00 -0.27 0.00 -0.03 0.00 0.00 56.01 55.75 1soy n LEU 57 Cb 0.53 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.52 1soy n LEU 57 CO 0.04 0.00 -0.28 1.41 -1.33 0.00 0.00 177.39 177.23 1soy n HIS 58 N 0.00 -0.37 -3.67 -1.77 8.25 -1.26 -4.07 115.22 112.33 1soy n HIS 58 Ca 0.00 -3.45 -0.10 0.00 -0.26 0.00 0.00 57.72 53.91 1soy n HIS 58 Cb 0.00 0.11 -0.09 0.00 1.12 0.00 0.00 29.99 31.13 1soy n HIS 58 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 1soy s GLN 59 N -0.25 0.57 0.16 -0.41 0.74 -1.23 -4.42 119.66 114.81 1soy s GLN 59 Ca 0.32 0.94 0.01 0.00 0.05 0.00 0.00 55.36 56.68 1soy s GLN 59 Cb 0.04 0.13 -0.04 0.00 1.10 0.00 0.00 33.01 34.23 1soy s GLN 59 CO -0.19 -0.13 0.01 0.08 -0.55 0.00 0.00 175.29 174.51 1soy s VAL 60 N 1.18 0.58 0.15 1.34 1.01 -1.15 -3.44 120.40 120.07 1soy s VAL 60 Ca -0.07 -1.96 0.05 0.00 0.00 0.00 0.00 61.98 59.99 1soy s VAL 60 Cb -0.06 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.22 1soy s VAL 60 CO -0.12 -0.51 0.13 -1.66 0.00 0.00 0.00 175.10 172.94 1soy s TRP 61 N -3.72 3.16 -0.37 5.22 1.48 -0.78 -0.64 118.94 123.28 1soy s TRP 61 Ca 0.23 0.00 0.03 0.00 -1.06 0.00 0.00 56.10 55.30 1soy s TRP 61 Cb 0.06 -1.53 0.11 0.00 -1.16 0.00 0.00 33.47 30.95 1soy s TRP 61 CO 0.03 0.52 0.11 -0.51 -4.06 0.00 0.00 176.95 173.04 1soy s LEU 62 N -2.97 4.01 -0.10 -4.66 1.43 -0.56 -4.21 118.68 111.63 1soy s LEU 62 Ca 0.31 -2.25 -0.09 0.00 -1.03 0.00 0.00 54.13 51.07 1soy s LEU 62 Cb -0.10 -1.43 -0.04 0.00 0.03 0.00 0.00 46.19 44.64 1soy s LEU 62 CO 0.23 -0.35 0.21 0.00 0.23 0.00 0.00 176.35 176.67 1soy s ALA 63 N 0.79 3.82 0.00 4.21 0.00 -0.55 -1.35 121.76 128.67 1soy s ALA 63 Ca 0.12 -0.53 0.00 0.00 0.00 0.00 0.00 51.96 51.55 1soy s ALA 63 Cb -0.20 -2.10 0.00 0.00 0.00 0.00 0.00 23.12 20.82 1soy s ALA 63 CO -0.09 0.54 0.00 -2.37 0.00 0.00 0.00 175.76 173.84 1soy n THR 64 N 2.08 0.00 0.29 0.00 5.66 -1.01 -0.16 114.28 121.15 1soy n THR 64 Ca -0.18 0.00 -0.14 0.00 -3.05 0.00 0.00 64.05 60.68 1soy n THR 64 Cb 0.54 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.25 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 -0.81 0.00 1.09 1.63 -1.92 -3.29 116.57 113.27 1soy h LYS 65 Ca 0.00 0.06 -0.06 0.00 -0.85 0.00 0.00 60.65 59.79 1soy h LYS 65 Cb 0.00 0.18 -0.01 0.00 -0.60 0.00 0.00 32.23 31.81 1soy h LYS 65 CO 0.00 -0.54 -0.30 0.37 -3.45 0.00 0.00 179.45 175.53 1soy h GLN 66 N -0.84 0.00 0.00 1.90 4.15 -1.97 -3.47 115.11 114.88 1soy h GLN 66 Ca -0.07 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.35 1soy h GLN 66 Cb 0.69 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.38 1soy h GLN 66 CO 0.05 0.30 0.00 0.41 -1.93 0.00 0.00 178.83 177.65 1soy n GLY 67 N 0.78 0.25 0.00 2.39 0.00 -1.24 -5.15 105.19 102.22 1soy n GLY 67 Ca 0.02 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.17 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 -0.95 3.54 -0.02 0.00 -1.26 -2.40 105.19 104.10 1soy n GLY 68 Ca 0.00 -1.65 -0.10 0.00 0.00 0.00 0.00 46.02 44.27 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 -1.91 -0.13 0.53 1.61 5.04 -0.46 -4.86 117.35 117.17 1soy s TYR 69 Ca 0.00 -0.22 -0.11 0.00 -2.44 0.00 0.00 57.07 54.30 1soy s TYR 69 Cb 0.00 0.41 -0.05 0.00 0.35 0.00 0.00 41.96 42.67 1soy s TYR 69 CO 0.00 -0.93 0.92 -3.38 -1.34 0.00 0.00 175.55 170.81 1soy s HIS 70 N -3.87 3.55 -0.06 4.97 -3.43 -1.26 -1.49 115.29 113.69 1soy s HIS 70 Ca 0.09 1.18 0.05 0.00 -0.80 0.00 0.00 55.06 55.59 1soy s HIS 70 Cb -0.01 -2.59 -0.01 0.00 -1.43 0.00 0.00 32.58 28.54 1soy s HIS 70 CO -0.02 -0.42 -0.24 -0.59 -2.00 0.00 0.00 174.74 171.47 1soy s PHE 71 N -2.81 2.33 0.05 0.38 -0.71 0.19 -1.30 117.98 116.12 1soy s PHE 71 Ca 0.53 -0.74 0.04 0.00 -1.04 0.00 0.00 56.93 55.73 1soy s PHE 71 Cb -0.10 -1.54 -0.02 0.00 -1.21 0.00 0.00 43.02 40.14 1soy s PHE 71 CO 0.43 -0.24 -0.13 -0.51 -1.34 0.00 0.00 175.22 173.43 1soy s ASP 72 N -0.05 1.50 -0.37 1.98 1.11 -0.47 -2.94 116.67 117.42 1soy s ASP 72 Ca -0.06 -0.50 -0.25 0.00 0.18 0.00 0.00 52.55 51.92 1soy s ASP 72 Cb -0.14 -0.07 0.01 0.00 1.07 0.00 0.00 42.92 43.80 1soy s ASP 72 CO 0.04 -0.03 0.86 -0.22 1.18 0.00 0.00 175.17 177.00 1soy s LEU 73 N -1.33 4.06 -0.75 1.23 0.20 -1.26 -0.09 118.68 120.74 1soy s LEU 73 Ca -0.01 0.43 0.03 0.00 0.69 0.00 0.00 54.13 55.27 1soy s LEU 73 Cb -0.08 -3.14 0.25 0.00 -0.43 0.00 0.00 46.19 42.78 1soy s LEU 73 CO 0.01 -0.81 0.85 0.29 -0.29 0.00 0.00 176.35 176.40 1soy n LYS 74 N 6.63 2.79 0.00 1.98 4.76 -0.10 -4.92 118.16 129.31 1soy n LYS 74 Ca 0.05 -4.61 0.00 0.00 -2.87 0.00 0.00 58.31 50.88 1soy n LYS 74 Cb 0.48 -2.32 0.00 0.00 -1.84 0.00 0.00 35.03 31.35 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 1.23 1.04 0.31 0.72 0.00 -1.26 -3.98 105.19 103.26 1soy n GLY 75 Ca 0.27 -0.70 0.03 0.00 0.00 0.00 0.00 46.02 45.62 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 0.76 2.50 -3.72 1.61 8.00 -1.26 -4.99 116.55 119.45 1soy n ASP 76 Ca 0.00 -2.12 -0.14 0.00 0.71 0.00 0.00 54.79 53.25 1soy n ASP 76 Cb 0.00 -0.15 -0.09 0.00 -0.02 0.00 0.00 41.12 40.86 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 -1.20 0.64 -0.17 -1.24 2.56 -1.26 -5.13 118.70 112.91 1soy s GLU 77 Ca 0.14 0.14 -0.20 0.00 0.00 0.00 0.00 54.97 55.05 1soy s GLU 77 Cb 0.08 0.30 -0.03 0.00 2.00 0.00 0.00 34.13 36.48 1soy s GLU 77 CO 0.07 -0.15 0.57 -1.58 -0.56 0.00 0.00 175.26 173.61 1soy s TRP 78 N -0.75 3.42 0.04 5.30 0.52 -1.26 -0.93 118.94 125.28 1soy s TRP 78 Ca -0.08 0.90 -0.19 0.00 0.02 0.00 0.00 56.10 56.74 1soy s TRP 78 Cb -0.04 -2.71 -0.06 0.00 -1.15 0.00 0.00 33.47 29.51 1soy s TRP 78 CO 0.04 -0.06 0.57 0.42 0.02 0.00 0.00 176.95 177.93 1soy s ILE 79 N 1.46 4.83 0.23 2.03 1.01 0.87 0.02 121.20 131.64 1soy s ILE 79 Ca 0.28 1.20 -0.26 0.00 0.00 0.00 0.00 60.65 61.86 1soy s ILE 79 Cb -0.16 -3.90 -0.09 0.00 0.01 0.00 0.00 42.46 38.33 1soy s ILE 79 CO 0.11 0.50 0.86 0.00 0.00 0.00 0.00 174.94 176.41 1soy n ASP 81 N 1.21 0.00 -4.34 0.00 2.03 -0.42 -4.44 116.55 110.59 1soy n ASP 81 Ca -0.02 -0.70 -0.28 0.00 0.52 0.00 0.00 54.79 54.30 1soy n ASP 81 Cb 0.49 -0.08 0.16 0.00 -0.72 0.00 0.00 41.12 40.97 1soy n ASP 81 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1soy s ARG 82 N -2.15 1.02 -1.24 -0.67 1.70 -1.26 -4.94 118.95 111.40 1soy s ARG 82 Ca 0.39 -0.47 -0.13 0.00 -0.47 0.00 0.00 55.73 55.05 1soy s ARG 82 Cb 0.20 -1.95 -0.06 0.00 -0.57 0.00 0.00 34.95 32.57 1soy s ARG 82 CO 0.36 -2.11 2.34 0.43 -1.08 0.00 0.00 175.30 175.24 1soy n SER 83 N -3.52 5.19 0.00 -2.89 7.64 -1.26 -4.38 113.62 114.39 1soy n SER 83 Ca 0.14 -2.62 0.00 0.00 1.01 0.00 0.00 58.87 57.40 1soy n SER 83 Cb 0.60 -1.39 0.00 0.00 -1.01 0.00 0.00 64.21 62.41 1soy n SER 83 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1soy n GLY 84 N 3.97 -0.21 2.99 0.23 0.00 -1.26 -5.14 105.19 105.76 1soy n GLY 84 Ca 0.57 0.75 -0.31 0.00 0.00 0.00 0.00 46.02 47.03 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 0.00 2.68 -0.28 1.61 -1.05 -1.26 -4.49 118.70 115.91 1soy s GLU 85 Ca 0.00 -3.19 -0.16 0.00 -0.15 0.00 0.00 54.97 51.47 1soy s GLU 85 Cb 0.00 -3.61 0.10 0.00 -0.44 0.00 0.00 34.13 30.18 1soy s GLU 85 CO 0.00 -1.25 0.76 0.95 0.95 0.00 0.00 175.26 176.67 1soy s THR 86 N -1.20 -0.05 0.00 1.83 -4.23 -1.26 -4.22 115.64 106.52 1soy s THR 86 Ca 0.24 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.75 1soy s THR 86 Cb -0.09 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.75 1soy s THR 86 CO -0.13 0.00 0.03 0.33 -0.54 0.00 0.00 174.62 174.32 1soy n PHE 87 N 4.23 0.00 0.26 3.99 7.35 0.10 -2.10 117.46 131.30 1soy n PHE 87 Ca -0.19 0.00 0.11 0.00 -0.76 0.00 0.00 57.45 56.60 1soy n PHE 87 Cb 0.58 0.00 0.71 0.00 0.35 0.00 0.00 39.48 41.12 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 0.13 -5.13 4.06 -1.97 -0.12 115.95 112.92 1soy h TRP 88 Ca 0.00 0.00 -0.30 0.00 2.06 0.00 0.00 58.89 60.65 1soy h TRP 88 Cb 0.00 0.00 0.03 0.00 -1.00 0.00 0.00 29.16 28.19 1soy h TRP 88 CO 0.00 0.08 -1.26 0.22 -3.56 0.00 0.00 178.44 173.91 1soy h ASP 89 N 0.00 0.84 -0.04 -3.49 1.82 -1.97 0.97 116.42 114.55 1soy h ASP 89 Ca -0.00 -0.79 -0.18 0.00 -0.39 0.00 0.00 57.03 55.67 1soy h ASP 89 Cb 0.16 -0.26 -0.00 0.00 0.68 0.00 0.00 39.33 39.91 1soy h ASP 89 CO 0.01 1.59 -0.63 0.25 -1.61 0.00 0.00 179.24 178.86 1soy h LEU 90 N 0.25 0.75 -0.98 2.28 5.85 -0.86 -2.39 115.31 120.20 1soy h LEU 90 Ca -0.19 -0.43 0.12 0.00 0.84 0.00 0.00 57.88 58.22 1soy h LEU 90 Cb 1.94 -0.22 -0.09 0.00 0.37 0.00 0.00 40.66 42.66 1soy h LEU 90 CO 0.24 1.19 0.61 0.25 -0.34 0.00 0.00 178.44 180.39 1soy h LEU 91 N 0.49 0.88 0.29 2.25 5.85 -1.07 0.18 115.31 124.18 1soy h LEU 91 Ca -0.01 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1soy h LEU 91 Cb 1.21 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 42.09 1soy h LEU 91 CO 0.12 0.46 -0.34 -0.08 -0.34 0.00 0.00 178.44 178.27 1soy h GLU 92 N 0.95 -0.65 -0.87 1.25 4.81 -0.65 -0.85 114.58 118.57 1soy h GLU 92 Ca 0.49 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.76 1soy h GLU 92 Cb 0.51 0.15 -0.04 0.00 0.63 0.00 0.00 28.75 29.99 1soy h GLU 92 CO -0.27 -0.43 0.50 1.96 -0.73 0.00 0.00 179.01 180.03 1soy h GLN 93 N -0.67 1.20 -0.28 1.92 4.20 -0.83 0.47 115.11 121.13 1soy h GLN 93 Ca -0.01 -0.13 -0.01 0.00 0.06 0.00 0.00 58.65 58.56 1soy h GLN 93 Cb 0.63 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.15 1soy h GLN 93 CO -0.10 0.86 0.13 0.00 -0.67 0.00 0.00 178.83 179.06 1soy h ALA 94 N 1.33 0.36 -0.35 3.87 0.00 -0.69 -2.33 119.26 121.46 1soy h ALA 94 Ca 0.31 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 55.01 1soy h ALA 94 Cb -0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1soy h ALA 94 CO -0.05 -0.07 -0.23 0.00 0.00 0.00 0.00 179.25 178.90 1soy h ALA 95 N 0.99 0.95 -0.90 0.00 0.00 -0.54 -1.23 119.26 118.52 1soy h ALA 95 Ca 0.10 -0.36 0.06 0.00 0.00 0.00 0.00 54.91 54.70 1soy h ALA 95 Cb 0.13 -0.14 -0.06 0.00 0.00 0.00 0.00 17.79 17.72 1soy h ALA 95 CO -0.01 0.61 0.59 0.00 0.00 0.00 0.00 179.25 180.44 1soy h THR 96 N 0.60 1.09 0.10 0.00 1.03 -0.03 0.18 112.91 115.88 1soy h THR 96 Ca 0.08 -0.36 -0.27 0.00 -0.01 0.00 0.00 66.41 65.85 1soy h THR 96 Cb 0.71 -0.06 0.01 0.00 -1.07 0.00 0.00 68.15 67.75 1soy h THR 96 CO 0.05 0.19 -1.18 0.06 -0.01 0.00 0.00 175.52 174.64 1soy h GLN 97 N 1.05 0.44 -0.17 0.00 3.07 -1.21 -1.59 115.11 116.71 1soy h GLN 97 Ca 0.38 -0.61 -0.17 0.00 0.09 0.00 0.00 58.65 58.34 1soy h GLN 97 Cb 0.16 0.21 0.01 0.00 0.08 0.00 0.00 27.48 27.93 1soy h GLN 97 CO -0.14 1.26 -0.57 1.96 0.09 0.00 0.00 178.83 181.43 1soy h GLN 98 N 0.19 0.68 0.18 0.06 1.08 -0.74 -3.31 115.11 113.24 1soy h GLN 98 Ca -0.15 -0.51 -0.34 0.00 -1.45 0.00 0.00 58.65 56.20 1soy h GLN 98 Cb 1.86 0.09 0.01 0.00 -0.05 0.00 0.00 27.48 29.39 1soy h GLN 98 CO 0.21 1.13 -1.70 0.00 -0.95 0.00 0.00 178.83 177.52 1soy h ALA 99 N 0.55 0.16 0.00 3.87 0.00 -0.82 -3.44 119.26 119.58 1soy h ALA 99 Ca -0.02 -1.12 0.00 0.00 0.00 0.00 0.00 54.91 53.77 1soy h ALA 99 Cb 1.19 0.41 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1soy h ALA 99 CO 0.12 1.03 0.00 0.41 0.00 0.00 0.00 179.25 180.81 1soy n GLY 100 N 1.82 1.18 3.58 0.00 0.00 -0.62 -5.03 105.19 106.12 1soy n GLY 100 Ca -0.23 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.54 1.08 -0.21 1.61 -1.05 -1.07 -4.98 118.70 113.54 1soy s GLU 101 Ca 0.00 -0.48 -0.29 0.00 -0.15 0.00 0.00 54.97 54.05 1soy s GLU 101 Cb 0.00 0.44 -0.03 0.00 -0.44 0.00 0.00 34.13 34.10 1soy s GLU 101 CO 0.00 -0.48 1.74 0.99 0.95 0.00 0.00 175.26 178.46 1soy s THR 102 N -3.34 3.52 -0.24 1.83 2.01 -1.26 -4.16 115.64 114.00 1soy s THR 102 Ca 0.07 0.58 -0.15 0.00 0.31 0.00 0.00 61.69 62.50 1soy s THR 102 Cb -0.01 -3.56 -0.04 0.00 0.01 0.00 0.00 72.50 68.90 1soy s THR 102 CO -0.06 -0.25 0.36 -0.69 -0.69 0.00 0.00 174.62 173.29 1soy s VAL 103 N 5.74 5.20 -0.48 3.82 1.01 -1.26 -5.02 120.40 129.41 1soy s VAL 103 Ca 0.78 0.59 -0.13 0.00 0.00 0.00 0.00 61.98 63.21 1soy s VAL 103 Cb -0.27 -3.69 0.10 0.00 0.00 0.00 0.00 36.38 32.52 1soy s VAL 103 CO 0.32 0.21 0.38 -0.44 0.00 0.00 0.00 175.10 175.57 1soy s SER 104 N 1.34 5.93 -0.17 3.32 0.01 -1.26 -4.65 113.70 118.23 1soy s SER 104 Ca 0.16 -1.62 0.04 0.00 1.31 0.00 0.00 55.95 55.84 1soy s SER 104 Cb -0.15 -2.10 -0.22 0.00 0.21 0.00 0.00 66.02 63.75 1soy s SER 104 CO 0.09 -0.69 0.14 0.49 0.41 0.00 0.00 173.24 173.68 1soy n PHE 105 N 5.08 0.54 1.53 2.43 3.72 -1.26 -4.95 117.46 124.54 1soy n PHE 105 Ca -0.11 0.14 0.14 0.00 -0.05 0.00 0.00 57.45 57.56 1soy n PHE 105 Cb 0.42 -1.08 0.55 0.00 -0.94 0.00 0.00 39.48 38.43 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25