#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 2.21 0.27 7.83 0.01 -1.26 -5.04 114.94 118.97 1soy s ASN 2 Ca 0.00 -1.04 0.12 0.00 -0.71 0.00 0.00 52.86 51.22 1soy s ASN 2 Cb 0.00 -0.08 0.33 0.00 0.41 0.00 0.00 41.25 41.92 1soy s ASN 2 CO 0.00 -0.27 1.59 -2.24 -1.51 0.00 0.00 177.10 174.67 1soy h ASP 3 N 2.62 0.00 0.14 -1.22 2.03 -2.00 -1.53 116.42 116.47 1soy h ASP 3 Ca -0.38 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.93 1soy h ASP 3 Cb 1.21 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.70 1soy h ASP 3 CO 0.63 0.62 -0.12 0.77 -1.03 0.00 0.00 179.24 180.11 1soy h SER 4 N 0.00 -0.31 0.01 4.15 4.64 -1.99 -0.98 113.55 119.07 1soy h SER 4 Ca -0.01 0.03 0.03 0.00 -0.47 0.00 0.00 61.79 61.37 1soy h SER 4 Cb 1.15 0.11 -0.04 0.00 -0.31 0.00 0.00 62.40 63.31 1soy h SER 4 CO 0.08 -0.19 -0.25 -0.33 -0.87 0.00 0.00 176.83 175.27 1soy h GLU 5 N -0.28 -0.38 -0.70 4.77 5.08 -1.96 -1.68 114.58 119.43 1soy h GLU 5 Ca -0.00 0.03 0.15 0.00 -1.00 0.00 0.00 59.36 58.54 1soy h GLU 5 Cb 0.26 0.09 -0.11 0.00 0.50 0.00 0.00 28.75 29.48 1soy h GLU 5 CO -0.02 -0.26 0.08 0.35 -1.00 0.00 0.00 179.01 178.17 1soy h PHE 6 N -0.40 0.10 0.15 4.33 3.57 -1.21 0.01 116.94 123.50 1soy h PHE 6 Ca 0.06 0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 1soy h PHE 6 Cb 0.48 0.06 0.00 0.00 2.79 0.00 0.00 35.95 39.28 1soy h PHE 6 CO -0.28 -0.15 -0.07 0.45 -2.23 0.00 0.00 178.31 176.03 1soy h HIS 7 N 0.18 -0.19 -0.86 0.41 3.86 -0.87 0.01 115.15 117.70 1soy h HIS 7 Ca 0.38 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.58 1soy h HIS 7 Cb 0.65 0.06 -0.04 0.00 1.06 0.00 0.00 27.41 29.15 1soy h HIS 7 CO -0.33 -0.07 0.48 0.00 0.86 0.00 0.00 177.93 178.87 1soy h ARG 8 N -0.25 1.20 -0.34 2.45 3.08 -0.88 -1.41 114.38 118.23 1soy h ARG 8 Ca -0.02 -0.13 -0.03 0.00 0.07 0.00 0.00 59.98 59.87 1soy h ARG 8 Cb 0.19 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 29.99 1soy h ARG 8 CO 0.03 0.87 0.09 -0.07 -1.07 0.00 0.00 179.97 179.83 1soy h LEU 9 N 1.20 0.51 0.10 3.04 3.38 -0.99 -2.26 115.31 120.29 1soy h LEU 9 Ca 0.30 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1soy h LEU 9 Cb 0.01 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.63 1soy h LEU 9 CO -0.05 0.60 -0.05 0.00 0.09 0.00 0.00 178.44 179.02 1soy h ALA 10 N 0.93 -0.14 -0.23 1.53 0.00 -0.58 0.49 119.26 121.26 1soy h ALA 10 Ca 0.11 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.02 1soy h ALA 10 Cb 0.28 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.09 1soy h ALA 10 CO -0.00 -0.57 0.01 -0.44 0.00 0.00 0.00 179.25 178.25 1soy h ASP 11 N -0.16 -0.06 -0.40 0.00 5.19 -1.35 -2.05 116.42 117.58 1soy h ASP 11 Ca -0.01 0.05 -0.03 0.00 -0.62 0.00 0.00 57.03 56.41 1soy h ASP 11 Cb 0.12 0.08 -0.02 0.00 0.18 0.00 0.00 39.33 39.69 1soy h ASP 11 CO 0.02 -0.00 0.14 0.06 -3.12 0.00 0.00 179.24 176.34 1soy h GLN 12 N 0.09 0.62 -0.45 3.56 3.07 -1.12 -2.53 115.11 118.35 1soy h GLN 12 Ca 0.11 -0.13 -0.07 0.00 0.09 0.00 0.00 58.65 58.65 1soy h GLN 12 Cb 0.13 -0.09 -0.02 0.00 0.08 0.00 0.00 27.48 27.58 1soy h GLN 12 CO -0.17 0.61 -0.03 1.37 0.09 0.00 0.00 178.83 180.70 1soy h LEU 13 N 0.51 0.72 0.48 0.06 8.10 -0.81 0.57 115.31 124.95 1soy h LEU 13 Ca 0.13 -0.18 -0.01 0.00 0.11 0.00 0.00 57.88 57.93 1soy h LEU 13 Cb 0.24 -0.19 -0.02 0.00 -0.44 0.00 0.00 40.66 40.25 1soy h LEU 13 CO -0.01 0.81 -0.49 -0.50 -4.11 0.00 0.00 178.44 174.14 1soy h TRP 14 N 0.70 -1.37 -0.29 0.17 6.55 -1.35 -1.63 115.95 118.73 1soy h TRP 14 Ca 0.13 0.01 -0.04 0.00 0.95 0.00 0.00 58.89 59.94 1soy h TRP 14 Cb 0.47 0.53 -0.02 0.00 -0.86 0.00 0.00 29.16 29.29 1soy h TRP 14 CO 0.02 -0.65 -0.01 -0.07 -1.05 0.00 0.00 178.44 176.68 1soy h LEU 15 N -0.98 0.41 0.50 -4.49 3.38 -1.23 -1.04 115.31 111.87 1soy h LEU 15 Ca -0.06 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1soy h LEU 15 Cb 0.85 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 1soy h LEU 15 CO -0.07 0.49 -0.51 0.74 0.09 0.00 0.00 178.44 179.18 1soy h THR 16 N 0.43 0.00 -0.80 0.22 2.02 -0.86 -1.91 112.91 112.01 1soy h THR 16 Ca 0.09 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.25 1soy h THR 16 Cb 0.30 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 66.68 1soy h THR 16 CO 0.01 0.00 0.39 0.40 0.37 0.00 0.00 175.52 176.69 1soy h ILE 17 N -1.02 1.25 -0.29 3.11 1.08 -1.04 -1.75 117.51 118.86 1soy h ILE 17 Ca -0.06 -0.68 0.07 0.00 -0.39 0.00 0.00 64.86 63.80 1soy h ILE 17 Cb 0.88 0.21 -0.07 0.00 -3.07 0.00 0.00 36.82 34.78 1soy h ILE 17 CO -0.07 0.29 -0.20 -0.33 -0.69 0.00 0.00 178.15 177.15 1soy h GLU 18 N 1.13 -0.18 -0.44 2.37 5.08 -1.14 -1.91 114.58 119.50 1soy h GLU 18 Ca 0.28 0.01 -0.08 0.00 -1.00 0.00 0.00 59.36 58.57 1soy h GLU 18 Cb 0.10 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 1soy h GLU 18 CO -0.04 -0.12 -0.04 1.49 -1.00 0.00 0.00 179.01 179.31 1soy h GLU 19 N -0.18 0.74 -0.23 2.33 4.57 -1.09 0.54 114.58 121.26 1soy h GLU 19 Ca 0.15 -0.21 0.05 0.00 -1.18 0.00 0.00 59.36 58.18 1soy h GLU 19 Cb 0.42 -0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 28.87 1soy h GLU 19 CO -0.40 0.77 -0.12 -0.09 -1.18 0.00 0.00 179.01 178.00 1soy h ARG 20 N 0.68 -0.10 -0.18 1.92 2.43 -1.02 -1.50 114.38 116.62 1soy h ARG 20 Ca 0.13 0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.22 1soy h ARG 20 Cb 0.47 0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.04 1soy h ARG 20 CO 0.02 -0.06 -0.21 -0.07 -1.51 0.00 0.00 179.97 178.14 1soy h LEU 21 N -0.10 0.50 -0.66 3.80 -0.00 -1.04 -2.88 115.31 114.93 1soy h LEU 21 Ca 0.12 -0.49 0.08 0.00 -0.00 0.00 0.00 57.88 57.59 1soy h LEU 21 Cb 0.28 -0.14 -0.07 0.00 -0.00 0.00 0.00 40.66 40.74 1soy h LEU 21 CO -0.29 0.89 0.32 -0.78 -0.00 0.00 0.00 178.44 178.58 1soy h ASP 22 N 0.12 0.42 0.62 -0.43 3.58 -0.81 -2.11 116.42 117.81 1soy h ASP 22 Ca 0.03 0.05 -0.10 0.00 0.42 0.00 0.00 57.03 57.43 1soy h ASP 22 Cb 0.76 -0.02 -0.01 0.00 1.72 0.00 0.00 39.33 41.78 1soy h ASP 22 CO 0.05 0.25 -0.48 -0.78 -2.88 0.00 0.00 179.24 175.40 1soy h ASP 23 N 0.57 0.00 -4.07 2.28 3.58 -1.34 -3.45 116.42 113.99 1soy h ASP 23 Ca 0.32 0.00 -0.49 0.00 0.42 0.00 0.00 57.03 57.27 1soy h ASP 23 Cb 0.31 0.00 0.06 0.00 1.72 0.00 0.00 39.33 41.42 1soy h ASP 23 CO -0.25 0.48 0.43 0.86 -2.88 0.00 0.00 179.24 177.88 1soy s TRP 24 N -3.75 2.80 0.15 0.28 -0.11 -0.79 -5.07 118.94 112.46 1soy s TRP 24 Ca -0.01 1.56 -0.13 0.00 1.22 0.00 0.00 56.10 58.73 1soy s TRP 24 Cb 0.13 -3.24 0.02 0.00 -1.50 0.00 0.00 33.47 28.87 1soy s TRP 24 CO 0.73 -1.34 0.38 -0.51 -4.62 0.00 0.00 176.95 171.59 1soy s ASP 25 N -1.76 -0.12 0.00 5.86 1.01 -1.26 -4.86 116.67 115.54 1soy s ASP 25 Ca 0.69 -0.57 0.00 0.00 0.71 0.00 0.00 52.55 53.38 1soy s ASP 25 Cb -0.23 0.48 0.00 0.00 1.01 0.00 0.00 42.92 44.18 1soy s ASP 25 CO 0.26 -0.91 0.00 0.61 0.21 0.00 0.00 175.17 175.34 1soy n GLY 26 N -0.24 3.02 0.20 0.21 0.00 -1.26 -4.97 105.19 102.15 1soy n GLY 26 Ca -0.11 0.02 -0.02 0.00 0.00 0.00 0.00 46.02 45.90 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 0.27 -1.27 1.61 3.32 -2.00 -3.45 116.42 114.90 1soy h ASP 27 Ca 0.00 -0.10 -0.57 0.00 0.02 0.00 0.00 57.03 56.37 1soy h ASP 27 Cb 0.00 -0.07 -0.08 0.00 0.22 0.00 0.00 39.33 39.40 1soy h ASP 27 CO 0.00 0.62 -0.45 -0.94 -1.72 0.00 0.00 179.24 176.76 1soy s SER 28 N -6.87 4.51 0.17 6.45 1.04 -1.26 -5.15 113.70 112.59 1soy s SER 28 Ca -0.05 -1.13 0.00 0.00 0.48 0.00 0.00 55.95 55.25 1soy s SER 28 Cb 0.14 -0.22 0.00 0.00 0.10 0.00 0.00 66.02 66.04 1soy s SER 28 CO 0.77 -0.70 0.00 -0.67 0.98 0.00 0.00 173.24 173.62 1soy n ASP 29 N -1.38 0.00 -3.55 7.02 -0.08 -1.26 -4.82 116.55 112.47 1soy n ASP 29 Ca -0.02 -0.89 -0.00 0.00 -1.51 0.00 0.00 54.79 52.36 1soy n ASP 29 Cb 0.64 0.00 -0.04 0.00 2.34 0.00 0.00 41.12 44.06 1soy n ASP 29 CO 0.00 0.00 0.00 -0.51 0.12 0.00 0.00 177.20 176.81 1soy s ILE 30 N 0.72 -0.83 -0.21 5.18 1.10 -1.26 -4.32 121.20 121.57 1soy s ILE 30 Ca 0.00 0.00 -0.03 0.00 -0.51 0.00 0.00 60.65 60.11 1soy s ILE 30 Cb 0.00 -1.00 0.07 0.00 0.15 0.00 0.00 42.46 41.68 1soy s ILE 30 CO 0.00 0.00 0.06 -0.62 -2.11 0.00 0.00 174.94 172.27 1soy s ASP 31 N 2.75 2.96 0.29 4.50 2.15 0.14 -4.97 116.67 124.49 1soy s ASP 31 Ca -0.04 -0.90 -0.25 0.00 0.43 0.00 0.00 52.55 51.79 1soy s ASP 31 Cb -0.10 -0.53 -0.09 0.00 -0.30 0.00 0.00 42.92 41.89 1soy s ASP 31 CO -0.18 -0.34 0.89 0.00 -0.17 0.00 0.00 175.17 175.37 1soy s GLU 33 N -1.95 4.16 -0.27 0.00 2.02 0.91 -4.91 118.70 118.66 1soy s GLU 33 Ca 0.48 0.66 0.01 0.00 0.02 0.00 0.00 54.97 56.14 1soy s GLU 33 Cb -0.19 -3.25 0.08 0.00 0.10 0.00 0.00 34.13 30.87 1soy s GLU 33 CO 0.24 0.61 0.01 0.42 0.02 0.00 0.00 175.26 176.55 1soy s ILE 34 N -0.97 1.50 -0.51 -1.63 1.09 -1.26 -2.06 121.20 117.36 1soy s ILE 34 Ca 0.28 -1.47 0.05 0.00 -1.10 0.00 0.00 60.65 58.42 1soy s ILE 34 Cb -0.19 -1.92 0.20 0.00 -1.06 0.00 0.00 42.46 39.49 1soy s ILE 34 CO 0.17 -0.34 0.47 -3.20 -0.10 0.00 0.00 174.94 171.94 1soy n ASN 35 N 4.64 1.02 0.00 3.58 5.15 -0.52 -5.02 115.26 124.11 1soy n ASN 35 Ca -0.06 -2.77 0.00 0.00 -0.60 0.00 0.00 54.58 51.14 1soy n ASN 35 Cb 0.43 -0.63 0.00 0.00 -0.53 0.00 0.00 39.78 39.05 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 2.07 2.14 1.20 8.20 0.00 -1.26 -1.68 105.19 115.86 1soy n GLY 36 Ca 0.26 0.01 0.02 0.00 0.00 0.00 0.00 46.02 46.31 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 0.84 3.16 -0.02 0.00 -1.26 -5.07 105.19 102.83 1soy n GLY 37 Ca 0.00 -0.55 -0.26 0.00 0.00 0.00 0.00 46.02 45.21 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 0.00 1.49 -0.10 1.61 1.01 -0.67 -4.25 120.40 119.48 1soy s VAL 38 Ca 0.22 -0.76 -0.01 0.00 0.00 0.00 0.00 61.98 61.43 1soy s VAL 38 Cb 0.25 -1.27 -0.03 0.00 0.00 0.00 0.00 36.38 35.33 1soy s VAL 38 CO -0.11 0.43 -0.05 -0.76 0.00 0.00 0.00 175.10 174.61 1soy s LEU 39 N -0.07 3.24 -0.16 3.92 1.43 -0.19 -1.43 118.68 125.41 1soy s LEU 39 Ca -0.02 -0.04 -0.04 0.00 -1.03 0.00 0.00 54.13 53.00 1soy s LEU 39 Cb -0.11 -1.73 0.06 0.00 0.03 0.00 0.00 46.19 44.44 1soy s LEU 39 CO 0.02 0.30 0.07 0.42 0.23 0.00 0.00 176.35 177.39 1soy s THR 40 N -0.43 0.07 -0.15 5.49 -4.23 -0.88 -0.90 115.64 114.60 1soy s THR 40 Ca 0.07 -0.20 -0.20 0.00 -1.18 0.00 0.00 61.69 60.17 1soy s THR 40 Cb -0.12 -0.65 -0.03 0.00 1.34 0.00 0.00 72.50 73.04 1soy s THR 40 CO 0.02 -0.21 0.59 -0.63 -0.54 0.00 0.00 174.62 173.85 1soy s ILE 41 N 2.07 5.08 -0.13 2.99 1.01 -0.65 -0.06 121.20 131.50 1soy s ILE 41 Ca 0.02 1.14 0.03 0.00 0.00 0.00 0.00 60.65 61.83 1soy s ILE 41 Cb -0.16 -3.91 0.01 0.00 0.01 0.00 0.00 42.46 38.40 1soy s ILE 41 CO -0.08 0.20 -0.22 0.42 0.00 0.00 0.00 174.94 175.25 1soy s THR 42 N 1.35 2.09 0.38 2.92 -4.23 -0.53 -2.07 115.64 115.56 1soy s THR 42 Ca 0.29 -0.98 0.06 0.00 -1.18 0.00 0.00 61.69 59.87 1soy s THR 42 Cb -0.16 -1.82 -0.07 0.00 1.34 0.00 0.00 72.50 71.79 1soy s THR 42 CO 0.12 0.55 0.03 0.72 -0.54 0.00 0.00 174.62 175.50 1soy s PHE 43 N 0.69 2.30 0.39 3.99 -0.12 -1.25 -0.69 117.98 123.30 1soy s PHE 43 Ca -0.10 -0.78 0.18 0.00 -0.05 0.00 0.00 56.93 56.18 1soy s PHE 43 Cb -0.16 -1.60 1.11 0.00 -0.63 0.00 0.00 43.02 41.74 1soy s PHE 43 CO 0.01 0.28 1.76 0.93 -0.05 0.00 0.00 175.22 178.15 1soy h GLU 44 N 1.88 0.38 0.00 1.99 4.39 -1.91 -1.82 114.58 119.49 1soy h GLU 44 Ca -0.43 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.25 1soy h GLU 44 Cb 1.24 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.81 1soy h GLU 44 CO 0.77 0.25 0.00 0.09 -1.16 0.00 0.00 179.01 178.96 1soy n ASN 45 N -4.66 0.00 -0.03 1.42 3.02 -1.26 -4.86 115.26 108.90 1soy n ASN 45 Ca 0.26 0.12 0.00 0.00 -0.03 0.00 0.00 54.58 54.94 1soy n ASN 45 Cb 0.90 -0.30 0.00 0.00 -0.61 0.00 0.00 39.78 39.77 1soy n ASN 45 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1soy n GLY 46 N -0.15 0.42 3.24 7.41 0.00 -0.68 -5.05 105.19 110.38 1soy n GLY 46 Ca 0.06 -0.87 -0.22 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.99 2.21 0.05 1.61 0.01 -1.26 -5.06 113.70 108.28 1soy s SER 47 Ca 0.00 -0.64 -0.02 0.00 1.31 0.00 0.00 55.95 56.60 1soy s SER 47 Cb 0.00 -0.11 -0.04 0.00 0.21 0.00 0.00 66.02 66.08 1soy s SER 47 CO 0.00 0.02 -0.01 -1.59 0.41 0.00 0.00 173.24 172.07 1soy s LYS 48 N -1.78 0.60 -0.08 12.44 -2.85 -1.26 -3.79 119.74 123.02 1soy s LYS 48 Ca 0.03 -1.14 0.00 0.00 -1.00 0.00 0.00 55.97 53.87 1soy s LYS 48 Cb -0.10 0.21 -0.03 0.00 -2.06 0.00 0.00 37.83 35.85 1soy s LYS 48 CO 0.03 -0.12 -0.07 0.42 0.10 0.00 0.00 175.35 175.72 1soy s ILE 49 N -3.69 3.67 -0.22 3.79 -1.09 -0.88 -4.70 121.20 118.09 1soy s ILE 49 Ca 0.05 -0.48 0.02 0.00 -2.23 0.00 0.00 60.65 58.00 1soy s ILE 49 Cb 0.06 -2.51 0.04 0.00 -1.58 0.00 0.00 42.46 38.47 1soy s ILE 49 CO -0.09 0.59 -0.15 -0.63 -1.23 0.00 0.00 174.94 173.43 1soy s ILE 50 N -0.64 2.03 -0.48 2.92 -1.09 -0.13 -1.64 121.20 122.16 1soy s ILE 50 Ca 0.10 -1.24 0.03 0.00 -2.23 0.00 0.00 60.65 57.31 1soy s ILE 50 Cb -0.11 -2.01 0.14 0.00 -1.58 0.00 0.00 42.46 38.89 1soy s ILE 50 CO 0.02 0.24 0.26 -0.63 -1.23 0.00 0.00 174.94 173.60 1soy s ILE 51 N 1.23 1.91 0.29 2.92 1.01 -0.08 -1.89 121.20 126.59 1soy s ILE 51 Ca -0.02 -2.94 0.10 0.00 0.00 0.00 0.00 60.65 57.79 1soy s ILE 51 Cb -0.16 -2.33 -0.05 0.00 0.01 0.00 0.00 42.46 39.93 1soy s ILE 51 CO -0.09 -0.87 -0.00 0.20 0.00 0.00 0.00 174.94 174.18 1soy s ASN 52 N 0.01 4.38 -0.01 3.58 0.01 -1.26 -1.02 114.94 120.63 1soy s ASN 52 Ca 0.18 -0.78 -0.21 0.00 -0.71 0.00 0.00 52.86 51.34 1soy s ASN 52 Cb -0.23 -0.70 0.04 0.00 0.41 0.00 0.00 41.25 40.77 1soy s ASN 52 CO -0.01 -0.09 0.47 -0.60 -1.51 0.00 0.00 177.10 175.36 1soy s ARG 53 N -3.69 0.88 -0.04 -0.60 3.00 -1.26 -2.21 118.95 115.03 1soy s ARG 53 Ca 0.33 -0.10 -0.04 0.00 -1.00 0.00 0.00 55.73 54.92 1soy s ARG 53 Cb -0.04 0.40 -0.04 0.00 0.00 0.00 0.00 34.95 35.27 1soy s ARG 53 CO 0.20 -0.28 0.16 1.14 0.00 0.00 0.00 175.30 176.52 1soy s GLN 54 N -1.66 3.41 -0.02 5.12 0.00 -1.26 -5.00 119.66 120.26 1soy s GLN 54 Ca -0.10 -0.27 -0.11 0.00 -0.00 0.00 0.00 55.36 54.87 1soy s GLN 54 Cb -0.02 -3.11 -0.06 0.00 0.00 0.00 0.00 33.01 29.82 1soy s GLN 54 CO 0.04 0.71 0.63 0.93 0.00 0.00 0.00 175.29 177.60 1soy h GLU 55 N 4.20 -0.39 -7.29 9.60 5.08 -2.01 -3.46 114.58 120.30 1soy h GLU 55 Ca -0.51 0.03 -0.50 0.00 -1.00 0.00 0.00 59.36 57.38 1soy h GLU 55 Cb 1.20 0.09 0.05 0.00 0.50 0.00 0.00 28.75 30.59 1soy h GLU 55 CO 0.65 -0.26 0.40 -1.25 -1.00 0.00 0.00 179.01 177.55 1soy s PRO 56 N -3.01 3.59 0.19 2.33 0.04 -1.26 -4.85 135.00 132.03 1soy s PRO 56 Ca -0.06 0.88 0.00 0.00 0.04 0.00 0.00 61.00 61.86 1soy s PRO 56 Cb 0.01 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1soy s PRO 56 CO 0.18 -0.57 0.00 1.28 0.04 0.00 0.00 177.00 177.93 1soy n LEU 57 N -2.39 -2.69 -2.27 -3.56 4.32 -1.26 -4.82 117.00 104.32 1soy n LEU 57 Ca 0.07 1.33 -0.19 0.00 -0.02 0.00 0.00 56.01 57.19 1soy n LEU 57 Cb 0.54 -0.71 -0.12 0.00 -1.62 0.00 0.00 43.42 41.51 1soy n LEU 57 CO 0.53 -0.04 1.72 1.41 -1.22 0.00 0.00 177.39 179.79 1soy n HIS 58 N -0.51 0.71 -3.68 -1.77 8.25 -1.26 -4.84 115.22 112.11 1soy n HIS 58 Ca 0.00 -1.76 -0.11 0.00 -0.26 0.00 0.00 57.72 55.60 1soy n HIS 58 Cb 0.00 -1.58 -0.05 0.00 1.12 0.00 0.00 29.99 29.48 1soy n HIS 58 CO 0.00 0.00 0.00 1.14 0.64 0.00 0.00 176.34 178.12 1soy s GLN 59 N 0.10 1.00 0.23 -0.41 1.03 -1.26 -4.60 119.66 115.74 1soy s GLN 59 Ca 0.64 -0.69 0.07 0.00 0.04 0.00 0.00 55.36 55.43 1soy s GLN 59 Cb 0.33 0.43 -0.05 0.00 0.03 0.00 0.00 33.01 33.75 1soy s GLN 59 CO -0.08 -0.37 -0.11 0.08 -2.54 0.00 0.00 175.29 172.27 1soy s VAL 60 N -3.55 1.68 0.27 3.63 1.01 -0.35 -4.31 120.40 118.77 1soy s VAL 60 Ca 0.02 -2.18 -0.04 0.00 0.00 0.00 0.00 61.98 59.78 1soy s VAL 60 Cb 0.02 -2.18 -0.05 0.00 0.00 0.00 0.00 36.38 34.17 1soy s VAL 60 CO -0.10 -0.50 0.51 0.86 0.00 0.00 0.00 175.10 175.87 1soy s TRP 61 N -3.00 3.48 -0.28 5.22 -0.11 -0.94 -0.06 118.94 123.26 1soy s TRP 61 Ca 0.25 0.55 -0.03 0.00 1.22 0.00 0.00 56.10 58.09 1soy s TRP 61 Cb 0.01 -2.03 0.11 0.00 -1.50 0.00 0.00 33.47 30.05 1soy s TRP 61 CO 0.08 0.23 0.18 -1.17 -4.62 0.00 0.00 176.95 171.65 1soy s LEU 62 N -3.51 0.25 0.10 5.86 0.20 -0.54 -4.46 118.68 116.58 1soy s LEU 62 Ca 0.42 -1.01 0.07 0.00 0.69 0.00 0.00 54.13 54.30 1soy s LEU 62 Cb -0.11 -0.04 -0.04 0.00 -0.43 0.00 0.00 46.19 45.58 1soy s LEU 62 CO 0.30 -0.41 -0.08 0.00 -0.29 0.00 0.00 176.35 175.86 1soy s ALA 63 N 2.20 3.01 0.00 5.97 0.00 -0.79 -1.12 121.76 131.02 1soy s ALA 63 Ca 0.08 -1.21 0.00 0.00 0.00 0.00 0.00 51.96 50.83 1soy s ALA 63 Cb -0.15 -0.95 0.00 0.00 0.00 0.00 0.00 23.12 22.02 1soy s ALA 63 CO -0.32 0.65 0.00 2.41 0.00 0.00 0.00 175.76 178.50 1soy n THR 64 N 0.73 0.00 0.05 0.00 -1.04 -1.26 -0.96 114.28 111.80 1soy n THR 64 Ca -0.13 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.88 1soy n THR 64 Cb 0.52 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1soy n LYS 65 N -0.29 0.00 0.21 -2.82 0.00 -1.26 -4.87 118.16 109.13 1soy n LYS 65 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 58.31 58.40 1soy n LYS 65 Cb 0.00 -0.22 0.44 0.00 0.00 0.00 0.00 35.03 35.25 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 0.00 0.00 0.00 1.64 4.20 -1.98 -3.45 115.11 115.52 1soy h GLN 66 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1soy h GLN 66 Cb 0.23 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.01 1soy h GLN 66 CO 0.00 0.26 0.00 0.41 -0.67 0.00 0.00 178.83 178.83 1soy n GLY 67 N 0.10 0.28 0.07 3.46 0.00 -1.26 -5.10 105.19 102.73 1soy n GLY 67 Ca -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 0.39 3.08 -0.02 0.00 -1.26 -4.90 105.19 102.48 1soy n GLY 68 Ca 0.00 -0.92 -0.24 0.00 0.00 0.00 0.00 46.02 44.86 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 1.40 0.55 1.61 2.02 -0.27 -4.92 117.35 117.74 1soy s TYR 69 Ca 0.00 -0.38 -0.08 0.00 -0.37 0.00 0.00 57.07 56.24 1soy s TYR 69 Cb 0.00 -0.96 -0.04 0.00 -0.40 0.00 0.00 41.96 40.56 1soy s TYR 69 CO 0.00 -0.13 0.91 -3.38 -1.57 0.00 0.00 175.55 171.38 1soy s HIS 70 N 0.07 3.59 -0.25 2.71 -3.43 -1.26 -1.46 115.29 115.26 1soy s HIS 70 Ca -0.03 1.07 0.01 0.00 -0.80 0.00 0.00 55.06 55.31 1soy s HIS 70 Cb -0.10 -2.53 0.05 0.00 -1.43 0.00 0.00 32.58 28.57 1soy s HIS 70 CO 0.01 -0.49 -0.09 0.12 -2.00 0.00 0.00 174.74 172.30 1soy s PHE 71 N -2.96 3.16 0.28 0.38 2.19 0.92 -1.26 117.98 120.69 1soy s PHE 71 Ca 0.52 -1.98 0.06 0.00 0.33 0.00 0.00 56.93 55.86 1soy s PHE 71 Cb -0.11 -1.99 -0.06 0.00 -1.31 0.00 0.00 43.02 39.55 1soy s PHE 71 CO 0.49 -0.82 -0.04 -0.51 1.83 0.00 0.00 175.22 176.17 1soy s ASP 72 N 1.20 2.64 -0.18 6.13 1.11 -0.54 -1.22 116.67 125.82 1soy s ASP 72 Ca -0.04 -1.22 -0.03 0.00 0.18 0.00 0.00 52.55 51.44 1soy s ASP 72 Cb -0.18 -0.14 -0.01 0.00 1.07 0.00 0.00 42.92 43.65 1soy s ASP 72 CO -0.05 -0.39 -0.07 -0.22 1.18 0.00 0.00 175.17 175.62 1soy s LEU 73 N -3.44 2.90 -0.06 1.23 2.96 -1.26 -0.05 118.68 120.96 1soy s LEU 73 Ca 0.30 -0.32 -0.12 0.00 -0.22 0.00 0.00 54.13 53.76 1soy s LEU 73 Cb 0.05 -1.71 -0.08 0.00 0.50 0.00 0.00 46.19 44.95 1soy s LEU 73 CO 0.12 0.07 0.50 0.50 -1.32 0.00 0.00 176.35 176.22 1soy h LYS 74 N 7.43 -0.31 0.00 1.98 3.11 -1.70 -3.48 116.57 123.60 1soy h LYS 74 Ca -0.35 0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.51 1soy h LYS 74 Cb 1.18 0.07 0.00 0.00 -1.00 0.00 0.00 32.23 32.48 1soy h LYS 74 CO 0.60 -0.11 0.00 0.41 -2.81 0.00 0.00 179.45 177.53 1soy n GLY 75 N 0.86 -1.57 0.01 5.01 0.00 -1.26 -4.93 105.19 103.31 1soy n GLY 75 Ca -0.05 0.63 0.11 0.00 0.00 0.00 0.00 46.02 46.71 1soy n GLY 75 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1soy n ASP 76 N -2.77 0.22 -3.98 1.61 2.03 -1.26 -4.91 116.55 107.49 1soy n ASP 76 Ca 0.00 -0.15 -0.24 0.00 0.52 0.00 0.00 54.79 54.92 1soy n ASP 76 Cb 0.00 1.72 -0.17 0.00 -0.72 0.00 0.00 41.12 41.96 1soy n ASP 76 CO 0.00 0.00 0.00 -0.70 -1.92 0.00 0.00 177.20 174.58 1soy s GLU 77 N -3.42 1.48 0.02 -0.67 2.56 -1.26 -5.10 118.70 112.31 1soy s GLU 77 Ca -0.05 -0.32 -0.30 0.00 0.00 0.00 0.00 54.97 54.30 1soy s GLU 77 Cb 0.14 -1.31 -0.04 0.00 2.00 0.00 0.00 34.13 34.92 1soy s GLU 77 CO 0.89 -0.04 1.08 -1.58 -0.56 0.00 0.00 175.26 175.05 1soy s TRP 78 N 0.87 3.54 0.09 5.30 0.52 -1.26 -1.80 118.94 126.21 1soy s TRP 78 Ca -0.11 1.51 0.05 0.00 0.02 0.00 0.00 56.10 57.57 1soy s TRP 78 Cb -0.15 -3.26 -0.03 0.00 -1.15 0.00 0.00 33.47 28.88 1soy s TRP 78 CO 0.01 -0.59 -0.12 0.96 0.02 0.00 0.00 176.95 177.23 1soy s ILE 79 N 1.14 1.09 0.05 2.03 -0.00 0.93 -0.67 121.20 125.76 1soy s ILE 79 Ca 0.55 -1.53 -0.29 0.00 -0.00 0.00 0.00 60.65 59.37 1soy s ILE 79 Cb -0.24 -1.29 -0.04 0.00 -0.00 0.00 0.00 42.46 40.88 1soy s ILE 79 CO 0.28 -0.41 0.95 0.00 -0.00 0.00 0.00 174.94 175.76 1soy n ASP 81 N 3.32 7.31 0.00 0.00 2.03 -0.39 -4.04 116.55 124.78 1soy n ASP 81 Ca 0.04 -2.97 0.00 0.00 0.52 0.00 0.00 54.79 52.38 1soy n ASP 81 Cb 0.50 -1.46 0.00 0.00 -0.72 0.00 0.00 41.12 39.44 1soy n ASP 81 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1soy n ARG 82 N 2.98 0.00 0.04 -0.67 5.12 -1.26 -4.64 116.66 118.23 1soy n ARG 82 Ca 0.61 0.00 0.13 0.00 -1.93 0.00 0.00 57.85 56.66 1soy n ARG 82 Cb 0.28 0.00 0.32 0.00 -1.16 0.00 0.00 32.46 31.89 1soy n ARG 82 CO 0.00 0.00 0.00 -1.13 -1.93 0.00 0.00 177.63 174.57 1soy n SER 83 N 0.00 0.52 -3.15 0.55 3.41 -1.26 -4.69 113.62 109.00 1soy n SER 83 Ca 0.00 0.15 0.02 0.00 -0.26 0.00 0.00 58.87 58.78 1soy n SER 83 Cb 0.00 -0.08 -0.01 0.00 -0.26 0.00 0.00 64.21 63.86 1soy n SER 83 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1soy s GLY 84 N -3.32 -1.29 -0.36 5.00 0.00 -1.26 -5.13 107.32 100.96 1soy s GLY 84 Ca 0.10 0.55 -0.29 0.00 0.00 0.00 0.00 44.72 45.07 1soy s GLY 84 CO 0.66 3.75 1.23 -1.83 0.00 0.00 0.00 173.10 176.91 1soy s GLU 85 N 2.09 3.85 -0.30 2.90 -1.05 -1.26 -4.61 118.70 120.33 1soy s GLU 85 Ca 0.15 1.00 -0.17 0.00 -0.15 0.00 0.00 54.97 55.81 1soy s GLU 85 Cb -0.04 -3.88 0.18 0.00 -0.44 0.00 0.00 34.13 29.95 1soy s GLU 85 CO -0.12 -1.20 1.14 0.99 0.95 0.00 0.00 175.26 177.01 1soy s THR 86 N 4.41 -0.13 0.00 1.83 2.01 -1.26 -4.54 115.64 117.96 1soy s THR 86 Ca 0.53 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.53 1soy s THR 86 Cb -0.13 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1soy s THR 86 CO 0.25 0.00 0.29 0.33 -0.69 0.00 0.00 174.62 174.80 1soy n PHE 87 N 4.03 0.00 0.22 4.92 7.35 0.15 -2.02 117.46 132.11 1soy n PHE 87 Ca -0.13 0.00 0.11 0.00 -0.76 0.00 0.00 57.45 56.67 1soy n PHE 87 Cb 0.56 0.00 0.68 0.00 0.35 0.00 0.00 39.48 41.06 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 0.06 -5.13 4.06 -1.98 0.12 115.95 113.08 1soy h TRP 88 Ca 0.00 0.00 -0.25 0.00 2.06 0.00 0.00 58.89 60.70 1soy h TRP 88 Cb 0.00 0.00 0.02 0.00 -1.00 0.00 0.00 29.16 28.18 1soy h TRP 88 CO 0.00 0.00 -1.01 -0.44 -3.56 0.00 0.00 178.44 173.43 1soy h ASP 89 N 0.00 0.78 -0.27 -3.49 5.19 -1.98 -1.71 116.42 114.95 1soy h ASP 89 Ca 0.05 -0.79 -0.11 0.00 -0.62 0.00 0.00 57.03 55.55 1soy h ASP 89 Cb 0.19 -0.24 -0.00 0.00 0.18 0.00 0.00 39.33 39.46 1soy h ASP 89 CO -0.00 1.49 -0.25 0.25 -3.12 0.00 0.00 179.24 177.61 1soy h LEU 90 N 0.17 0.69 -0.55 1.55 5.85 -0.61 -2.17 115.31 120.24 1soy h LEU 90 Ca -0.14 -0.47 0.11 0.00 0.84 0.00 0.00 57.88 58.22 1soy h LEU 90 Cb 1.70 -0.19 -0.11 0.00 0.37 0.00 0.00 40.66 42.43 1soy h LEU 90 CO 0.20 1.01 -0.17 0.25 -0.34 0.00 0.00 178.44 179.38 1soy h LEU 91 N 0.37 -0.62 -0.15 2.25 7.12 -0.92 0.14 115.31 123.50 1soy h LEU 91 Ca 0.04 0.18 0.05 0.00 0.13 0.00 0.00 57.88 58.28 1soy h LEU 91 Cb 0.81 0.38 -0.06 0.00 -0.53 0.00 0.00 40.66 41.26 1soy h LEU 91 CO 0.06 -0.21 -0.29 -0.08 -0.13 0.00 0.00 178.44 177.79 1soy h GLU 92 N -0.04 -0.34 -0.57 1.25 4.81 -1.27 -1.29 114.58 117.13 1soy h GLU 92 Ca 0.26 0.02 0.03 0.00 -0.13 0.00 0.00 59.36 59.54 1soy h GLU 92 Cb 0.44 0.08 -0.04 0.00 0.63 0.00 0.00 28.75 29.86 1soy h GLU 92 CO -0.59 -0.23 0.34 0.37 -0.73 0.00 0.00 179.01 178.17 1soy h GLN 93 N -0.35 0.65 -0.21 1.92 4.15 -0.58 0.70 115.11 121.39 1soy h GLN 93 Ca 0.10 -0.04 0.02 0.00 0.77 0.00 0.00 58.65 59.50 1soy h GLN 93 Cb 0.52 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 28.04 1soy h GLN 93 CO -0.35 0.43 0.09 0.00 -1.93 0.00 0.00 178.83 177.06 1soy h ALA 94 N 1.26 0.24 -0.24 3.38 0.00 -0.73 0.48 119.26 123.64 1soy h ALA 94 Ca 0.23 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.13 1soy h ALA 94 Cb 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1soy h ALA 94 CO -0.11 -0.33 0.05 0.00 0.00 0.00 0.00 179.25 178.86 1soy h ALA 95 N 1.12 0.32 -0.40 0.00 0.00 -0.99 -2.47 119.26 116.84 1soy h ALA 95 Ca 0.09 -0.17 0.07 0.00 0.00 0.00 0.00 54.91 54.90 1soy h ALA 95 Cb 0.04 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.67 1soy h ALA 95 CO -0.07 -0.02 -0.00 1.15 0.00 0.00 0.00 179.25 180.31 1soy h THR 96 N 0.21 0.70 0.00 0.00 2.02 -0.78 -0.68 112.91 114.38 1soy h THR 96 Ca 0.07 -0.04 -0.09 0.00 0.77 0.00 0.00 66.41 67.13 1soy h THR 96 Cb 0.30 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.29 1soy h THR 96 CO 0.00 0.02 -0.41 0.06 0.37 0.00 0.00 175.52 175.56 1soy h GLN 97 N 0.10 0.00 0.00 6.66 3.07 -0.87 0.14 115.11 124.22 1soy h GLN 97 Ca 0.19 0.00 -0.26 0.00 0.09 0.00 0.00 58.65 58.68 1soy h GLN 97 Cb 0.28 0.00 0.02 0.00 0.08 0.00 0.00 27.48 27.85 1soy h GLN 97 CO -0.33 0.41 -1.02 1.96 0.09 0.00 0.00 178.83 179.94 1soy h GLN 98 N 0.00 0.64 0.06 0.06 1.08 -1.12 -3.39 115.11 112.44 1soy h GLN 98 Ca -0.00 -0.69 -0.21 0.00 -1.45 0.00 0.00 58.65 56.30 1soy h GLN 98 Cb 0.82 0.20 -0.01 0.00 -0.05 0.00 0.00 27.48 28.44 1soy h GLN 98 CO 0.05 1.28 -1.10 0.00 -0.95 0.00 0.00 178.83 178.11 1soy h ALA 99 N 0.48 0.16 -0.58 3.87 0.00 -0.93 -3.47 119.26 118.80 1soy h ALA 99 Ca -0.12 -1.01 0.00 0.00 0.00 0.00 0.00 54.91 53.78 1soy h ALA 99 Cb 1.67 0.46 0.00 0.00 0.00 0.00 0.00 17.79 19.92 1soy h ALA 99 CO 0.20 0.63 0.00 0.41 0.00 0.00 0.00 179.25 180.49 1soy n GLY 100 N 1.63 0.82 3.61 0.00 0.00 0.49 -5.02 105.19 106.72 1soy n GLY 100 Ca -0.24 -0.27 -0.09 0.00 0.00 0.00 0.00 46.02 45.42 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 -1.86 0.48 -0.67 1.61 2.12 -1.23 -5.09 118.70 114.07 1soy s GLU 101 Ca 0.00 0.29 -0.27 0.00 0.36 0.00 0.00 54.97 55.35 1soy s GLU 101 Cb 0.00 0.23 0.00 0.00 0.26 0.00 0.00 34.13 34.62 1soy s GLU 101 CO 0.00 -0.12 1.59 0.99 -0.54 0.00 0.00 175.26 177.19 1soy s THR 102 N -0.55 3.52 -1.04 -1.70 2.01 -1.26 -4.15 115.64 112.47 1soy s THR 102 Ca 0.01 0.29 -0.13 0.00 0.31 0.00 0.00 61.69 62.18 1soy s THR 102 Cb -0.02 -4.39 0.21 0.00 0.01 0.00 0.00 72.50 68.30 1soy s THR 102 CO -0.03 -1.35 1.13 -0.69 -0.69 0.00 0.00 174.62 172.99 1soy s VAL 103 N 7.55 5.43 0.70 3.82 1.01 -1.26 -5.00 120.40 132.65 1soy s VAL 103 Ca 0.52 -2.68 -0.00 0.00 0.00 0.00 0.00 61.98 59.82 1soy s VAL 103 Cb -0.10 -4.69 0.12 0.00 0.00 0.00 0.00 36.38 31.70 1soy s VAL 103 CO 0.18 -1.33 0.97 -0.55 0.00 0.00 0.00 175.10 174.37 1soy s SER 104 N 2.32 4.47 0.00 3.32 0.15 -1.26 -4.44 113.70 118.25 1soy s SER 104 Ca 0.31 -0.35 0.00 0.00 0.70 0.00 0.00 55.95 56.61 1soy s SER 104 Cb -0.07 -0.08 0.00 0.00 -1.71 0.00 0.00 66.02 64.16 1soy s SER 104 CO -0.06 -1.77 0.00 0.33 1.20 0.00 0.00 173.24 172.93 1soy n PHE 105 N -2.76 0.00 1.07 3.44 7.35 -1.26 -5.00 117.46 120.29 1soy n PHE 105 Ca 0.14 0.00 0.12 0.00 -0.76 0.00 0.00 57.45 56.96 1soy n PHE 105 Cb 0.61 0.00 0.16 0.00 0.35 0.00 0.00 39.48 40.59 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54