#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 -0.39 0.03 6.12 2.47 -1.26 -5.05 114.94 116.85 1soy s ASN 2 Ca 0.00 -0.19 -0.27 0.00 0.42 0.00 0.00 52.86 52.82 1soy s ASN 2 Cb 0.00 0.56 -0.17 0.00 -1.45 0.00 0.00 41.25 40.19 1soy s ASN 2 CO 0.00 -0.96 1.36 -0.78 -3.72 0.00 0.00 177.10 173.01 1soy h ASP 3 N 2.00 -0.44 -0.20 -4.21 3.58 -2.00 -0.33 116.42 114.82 1soy h ASP 3 Ca -0.26 -0.10 -0.08 0.00 0.42 0.00 0.00 57.03 57.01 1soy h ASP 3 Cb 1.27 0.11 -0.02 0.00 1.72 0.00 0.00 39.33 42.42 1soy h ASP 3 CO 0.31 -0.14 -0.11 -1.28 -2.88 0.00 0.00 179.24 175.14 1soy h SER 4 N -0.75 0.56 0.49 2.28 0.87 -1.99 -2.08 113.55 112.93 1soy h SER 4 Ca -0.05 -0.15 -0.02 0.00 -1.23 0.00 0.00 61.79 60.33 1soy h SER 4 Cb 0.51 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.33 1soy h SER 4 CO 0.09 0.71 -0.24 -0.08 -0.53 0.00 0.00 176.83 176.78 1soy h GLU 5 N 0.54 -0.63 -0.68 2.24 4.57 -1.96 0.08 114.58 118.73 1soy h GLU 5 Ca 0.10 0.04 0.13 0.00 -1.18 0.00 0.00 59.36 58.46 1soy h GLU 5 Cb 0.51 0.14 -0.13 0.00 -0.16 0.00 0.00 28.75 29.11 1soy h GLU 5 CO 0.03 -0.41 -0.19 0.35 -1.18 0.00 0.00 179.01 177.61 1soy h PHE 6 N -0.68 -0.43 -0.21 0.92 3.57 -0.96 -0.97 116.94 118.18 1soy h PHE 6 Ca -0.07 0.06 -0.05 0.00 3.53 0.00 0.00 57.97 61.45 1soy h PHE 6 Cb 0.52 0.29 -0.01 0.00 2.79 0.00 0.00 35.95 39.55 1soy h PHE 6 CO -0.04 -0.31 -0.06 1.25 -2.23 0.00 0.00 178.31 176.93 1soy h HIS 7 N -0.02 0.47 -0.34 0.41 2.76 -1.20 -1.50 115.15 115.73 1soy h HIS 7 Ca 0.32 -0.10 -0.02 0.00 -2.20 0.00 0.00 60.37 58.37 1soy h HIS 7 Cb 0.51 -0.11 -0.02 0.00 1.55 0.00 0.00 27.41 29.34 1soy h HIS 7 CO -0.57 0.66 0.14 -0.09 -1.30 0.00 0.00 177.93 176.78 1soy h ARG 8 N 0.14 0.51 -0.25 5.26 2.43 -0.71 -0.35 114.38 121.40 1soy h ARG 8 Ca 0.05 -0.09 0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1soy h ARG 8 Cb 0.52 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.96 1soy h ARG 8 CO 0.02 0.49 0.11 -0.07 -1.51 0.00 0.00 179.97 179.02 1soy h LEU 9 N 0.41 0.16 -0.17 3.80 3.38 -1.24 -1.42 115.31 120.22 1soy h LEU 9 Ca 0.11 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.11 1soy h LEU 9 Cb 0.17 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1soy h LEU 9 CO -0.01 0.13 0.07 0.00 0.09 0.00 0.00 178.44 178.72 1soy h ALA 10 N 1.13 0.20 -0.54 1.53 0.00 -1.01 -1.25 119.26 119.32 1soy h ALA 10 Ca 0.10 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1soy h ALA 10 Cb 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1soy h ALA 10 CO -0.08 -0.36 0.20 -0.44 0.00 0.00 0.00 179.25 178.57 1soy h ASP 11 N 0.16 0.72 -0.15 0.00 5.19 -1.02 -0.05 116.42 121.27 1soy h ASP 11 Ca 0.07 -0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.37 1soy h ASP 11 Cb 0.03 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.35 1soy h ASP 11 CO -0.06 0.67 0.03 1.56 -3.12 0.00 0.00 179.24 178.32 1soy h GLN 12 N 0.78 0.24 -0.42 3.56 1.08 -0.94 -1.87 115.11 117.53 1soy h GLN 12 Ca 0.18 -0.06 -0.14 0.00 -1.45 0.00 0.00 58.65 57.18 1soy h GLN 12 Cb 0.19 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.58 1soy h GLN 12 CO -0.01 0.40 -0.30 1.37 -0.95 0.00 0.00 178.83 179.33 1soy h LEU 13 N 0.04 0.99 -0.93 1.46 8.10 -1.12 -1.65 115.31 122.19 1soy h LEU 13 Ca 0.05 -0.44 0.10 0.00 0.11 0.00 0.00 57.88 57.70 1soy h LEU 13 Cb 0.27 -0.28 -0.12 0.00 -0.44 0.00 0.00 40.66 40.09 1soy h LEU 13 CO 0.00 1.21 -0.55 -0.50 -4.11 0.00 0.00 178.44 174.50 1soy h TRP 14 N 0.77 -1.72 -0.53 0.17 -0.00 -1.03 0.13 115.95 113.74 1soy h TRP 14 Ca 0.08 0.12 -0.04 0.00 -0.00 0.00 0.00 58.89 59.05 1soy h TRP 14 Cb 0.89 0.88 -0.02 0.00 -0.00 0.00 0.00 29.16 30.90 1soy h TRP 14 CO 0.06 -0.39 0.17 1.25 -0.00 0.00 0.00 178.44 179.53 1soy h LEU 15 N -0.05 0.77 -0.03 -4.49 5.85 -1.25 -0.83 115.31 115.28 1soy h LEU 15 Ca 0.18 -0.20 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 1soy h LEU 15 Cb 0.46 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 41.29 1soy h LEU 15 CO -0.91 0.76 0.02 0.74 -0.34 0.00 0.00 178.44 178.71 1soy h THR 16 N 0.73 1.05 0.13 1.05 2.02 -0.96 -1.92 112.91 115.00 1soy h THR 16 Ca 0.17 -0.13 0.02 0.00 0.77 0.00 0.00 66.41 67.23 1soy h THR 16 Cb 0.26 1.09 -0.03 0.00 -1.74 0.00 0.00 68.15 67.73 1soy h THR 16 CO -0.01 0.04 -0.23 0.40 0.37 0.00 0.00 175.52 176.09 1soy h ILE 17 N -0.01 0.48 0.26 3.11 2.04 -0.66 -1.93 117.51 120.79 1soy h ILE 17 Ca 0.01 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.87 1soy h ILE 17 Cb 0.05 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.58 1soy h ILE 17 CO -0.00 0.00 -0.28 -0.08 0.00 0.00 0.00 178.15 177.79 1soy h GLU 18 N -0.44 -0.56 -0.26 2.37 4.22 -1.11 -1.82 114.58 116.98 1soy h GLU 18 Ca 0.03 0.04 -0.11 0.00 0.08 0.00 0.00 59.36 59.39 1soy h GLU 18 Cb 0.46 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1soy h GLU 18 CO -0.13 -0.37 -0.30 0.93 -2.18 0.00 0.00 179.01 176.96 1soy h GLU 19 N -0.58 0.53 -0.68 1.92 5.08 -1.39 0.43 114.58 119.89 1soy h GLU 19 Ca -0.00 -0.22 -0.08 0.00 -1.00 0.00 0.00 59.36 58.05 1soy h GLU 19 Cb 0.54 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.75 1soy h GLU 19 CO -0.08 0.77 0.12 -0.09 -1.00 0.00 0.00 179.01 178.74 1soy h ARG 20 N 0.45 1.12 -0.06 2.33 9.65 -1.25 -2.16 114.38 124.47 1soy h ARG 20 Ca 0.06 -0.30 -0.17 0.00 -1.10 0.00 0.00 59.98 58.47 1soy h ARG 20 Cb 0.76 -0.13 0.01 0.00 -1.39 0.00 0.00 29.97 29.22 1soy h ARG 20 CO 0.06 1.02 -0.63 -0.07 2.80 0.00 0.00 179.97 183.15 1soy h LEU 21 N 1.05 0.65 -1.80 3.80 3.38 -1.17 -3.14 115.31 118.09 1soy h LEU 21 Ca 0.21 -0.70 0.15 0.00 0.09 0.00 0.00 57.88 57.63 1soy h LEU 21 Cb 0.44 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.96 1soy h LEU 21 CO 0.01 1.25 0.45 -0.78 0.09 0.00 0.00 178.44 179.46 1soy h ASP 22 N 0.10 0.18 1.40 -0.43 1.82 -0.93 -0.96 116.42 117.60 1soy h ASP 22 Ca -0.06 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.59 1soy h ASP 22 Cb 1.30 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 41.28 1soy h ASP 22 CO 0.13 0.10 0.00 -0.78 -1.61 0.00 0.00 179.24 177.07 1soy h ASP 23 N 0.20 0.00 -3.50 2.28 3.58 -1.37 -3.46 116.42 114.15 1soy h ASP 23 Ca 0.31 0.00 -0.61 0.00 0.42 0.00 0.00 57.03 57.16 1soy h ASP 23 Cb 0.96 0.00 -0.11 0.00 1.72 0.00 0.00 39.33 41.89 1soy h ASP 23 CO -0.06 0.00 0.06 0.86 -2.88 0.00 0.00 179.24 177.23 1soy s TRP 24 N -3.14 3.31 0.42 0.28 -0.11 -0.37 -5.05 118.94 114.29 1soy s TRP 24 Ca 0.09 0.77 0.06 0.00 1.22 0.00 0.00 56.10 58.24 1soy s TRP 24 Cb 0.12 -2.76 -0.06 0.00 -1.50 0.00 0.00 33.47 29.26 1soy s TRP 24 CO 0.57 -0.24 0.01 0.34 -4.62 0.00 0.00 176.95 173.01 1soy s ASP 25 N 1.38 3.80 0.00 5.86 2.15 -1.26 -4.84 116.67 123.76 1soy s ASP 25 Ca 0.25 -1.43 0.00 0.00 0.43 0.00 0.00 52.55 51.80 1soy s ASP 25 Cb -0.16 -0.18 0.00 0.00 -0.30 0.00 0.00 42.92 42.28 1soy s ASP 25 CO 0.09 -0.55 0.00 0.61 -0.17 0.00 0.00 175.17 175.15 1soy n GLY 26 N -1.01 -0.71 0.14 2.66 0.00 -1.26 -4.96 105.19 100.06 1soy n GLY 26 Ca -0.08 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.72 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 0.62 -2.89 1.61 3.58 -2.05 -3.46 116.42 113.83 1soy h ASP 27 Ca 0.00 -0.87 -0.66 0.00 0.42 0.00 0.00 57.03 55.93 1soy h ASP 27 Cb 0.00 -0.20 -0.08 0.00 1.72 0.00 0.00 39.33 40.77 1soy h ASP 27 CO 0.00 1.72 -0.52 -0.44 -2.88 0.00 0.00 179.24 177.12 1soy s SER 28 N -7.29 6.08 0.51 2.28 0.01 -1.26 -5.11 113.70 108.91 1soy s SER 28 Ca -0.14 0.31 -0.06 0.00 1.31 0.00 0.00 55.95 57.37 1soy s SER 28 Cb 0.05 -1.87 -0.04 0.00 0.21 0.00 0.00 66.02 64.38 1soy s SER 28 CO 0.87 0.32 0.83 -0.62 0.41 0.00 0.00 173.24 175.05 1soy s ASP 29 N -1.49 6.24 -0.27 2.44 2.15 -1.26 -4.90 116.67 119.58 1soy s ASP 29 Ca 0.21 1.01 -0.05 0.00 0.43 0.00 0.00 52.55 54.14 1soy s ASP 29 Cb -0.12 -2.27 0.15 0.00 -0.30 0.00 0.00 42.92 40.37 1soy s ASP 29 CO 0.11 -0.64 0.55 -0.51 -0.17 0.00 0.00 175.17 174.51 1soy s ILE 30 N -2.82 -0.88 -0.08 4.11 -1.16 -1.26 -2.57 121.20 116.54 1soy s ILE 30 Ca 0.49 0.02 0.04 0.00 -0.51 0.00 0.00 60.65 60.68 1soy s ILE 30 Cb -0.10 -0.92 0.00 0.00 0.61 0.00 0.00 42.46 42.05 1soy s ILE 30 CO 0.46 -0.01 -0.20 -1.81 -2.81 0.00 0.00 174.94 170.58 1soy s ASP 31 N 2.78 2.61 0.17 4.50 1.01 -0.50 -4.84 116.67 122.40 1soy s ASP 31 Ca 0.07 -0.46 -0.09 0.00 0.71 0.00 0.00 52.55 52.79 1soy s ASP 31 Cb -0.14 -1.07 -0.06 0.00 1.01 0.00 0.00 42.92 42.66 1soy s ASP 31 CO -0.18 0.14 0.48 0.00 0.21 0.00 0.00 175.17 175.81 1soy s GLU 33 N -2.50 3.42 -0.25 0.00 2.02 0.13 -4.94 118.70 116.58 1soy s GLU 33 Ca 0.42 -0.24 0.01 0.00 0.02 0.00 0.00 54.97 55.18 1soy s GLU 33 Cb -0.12 -3.09 0.06 0.00 0.10 0.00 0.00 34.13 31.08 1soy s GLU 33 CO 0.21 0.66 -0.05 0.42 0.02 0.00 0.00 175.26 176.53 1soy s ILE 34 N -0.73 1.64 -0.51 -1.63 1.09 -1.26 -1.72 121.20 118.07 1soy s ILE 34 Ca 0.13 -1.35 0.07 0.00 -1.10 0.00 0.00 60.65 58.40 1soy s ILE 34 Cb -0.12 -1.91 0.24 0.00 -1.06 0.00 0.00 42.46 39.62 1soy s ILE 34 CO 0.03 -0.14 0.60 -3.20 -0.10 0.00 0.00 174.94 172.13 1soy n ASN 35 N 4.62 1.76 0.00 3.58 5.15 -0.22 -5.03 115.26 125.12 1soy n ASN 35 Ca -0.11 -3.01 0.00 0.00 -0.60 0.00 0.00 54.58 50.86 1soy n ASN 35 Cb 0.44 -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 1.29 1.42 1.54 8.20 0.00 -1.26 -1.56 105.19 114.83 1soy n GLY 36 Ca 0.25 0.16 -0.03 0.00 0.00 0.00 0.00 46.02 46.41 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 4.07 3.12 -0.02 0.00 -1.26 -4.88 105.19 106.22 1soy n GLY 37 Ca 0.00 -1.07 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 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 -3.02 1.84 -0.05 1.61 1.01 -0.60 -3.63 120.40 117.56 1soy s VAL 38 Ca 0.50 -0.84 0.02 0.00 0.00 0.00 0.00 61.98 61.65 1soy s VAL 38 Cb 0.41 -1.65 -0.03 0.00 0.00 0.00 0.00 36.38 35.11 1soy s VAL 38 CO 0.09 0.51 -0.09 -0.76 0.00 0.00 0.00 175.10 174.85 1soy s LEU 39 N 0.93 3.04 -0.06 3.92 1.43 0.23 -1.06 118.68 127.11 1soy s LEU 39 Ca -0.06 -0.09 -0.00 0.00 -1.03 0.00 0.00 54.13 52.95 1soy s LEU 39 Cb -0.15 -1.67 0.02 0.00 0.03 0.00 0.00 46.19 44.43 1soy s LEU 39 CO -0.03 0.34 -0.03 -0.89 0.23 0.00 0.00 176.35 175.98 1soy s THR 40 N -0.82 0.50 -0.32 5.49 2.01 -0.70 -0.97 115.64 120.82 1soy s THR 40 Ca 0.13 -0.03 -0.15 0.00 0.31 0.00 0.00 61.69 61.94 1soy s THR 40 Cb -0.11 -0.58 -0.02 0.00 0.01 0.00 0.00 72.50 71.81 1soy s THR 40 CO 0.02 0.25 0.38 -0.63 -0.69 0.00 0.00 174.62 173.95 1soy s ILE 41 N 1.40 5.15 -0.21 1.82 1.01 0.20 0.19 121.20 130.76 1soy s ILE 41 Ca -0.03 0.23 -0.00 0.00 0.00 0.00 0.00 60.65 60.85 1soy s ILE 41 Cb -0.13 -3.80 0.05 0.00 0.01 0.00 0.00 42.46 38.59 1soy s ILE 41 CO -0.03 -0.04 -0.04 -0.89 0.00 0.00 0.00 174.94 173.94 1soy s THR 42 N 2.08 1.30 0.28 2.92 2.01 -0.82 -2.31 115.64 121.11 1soy s THR 42 Ca 0.14 -0.97 0.12 0.00 0.31 0.00 0.00 61.69 61.28 1soy s THR 42 Cb -0.16 -1.56 -0.05 0.00 0.01 0.00 0.00 72.50 70.74 1soy s THR 42 CO 0.11 -0.04 -0.19 0.72 -0.69 0.00 0.00 174.62 174.53 1soy s PHE 43 N 1.52 2.27 0.59 4.92 -0.71 -1.26 -1.41 117.98 123.89 1soy s PHE 43 Ca -0.03 -0.35 0.29 0.00 -1.04 0.00 0.00 56.93 55.80 1soy s PHE 43 Cb -0.18 -0.99 1.50 0.00 -1.21 0.00 0.00 43.02 42.14 1soy s PHE 43 CO -0.07 0.70 1.92 0.93 -1.34 0.00 0.00 175.22 177.36 1soy h GLU 44 N 2.28 0.00 0.00 1.99 5.08 -1.86 -1.93 114.58 120.13 1soy h GLU 44 Ca -0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1soy h GLU 44 Cb 1.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1soy h GLU 44 CO 0.60 0.00 0.00 -1.71 -1.00 0.00 0.00 179.01 176.90 1soy n ASN 45 N -3.68 0.00 0.00 1.42 2.85 -1.26 -4.80 115.26 109.79 1soy n ASN 45 Ca 0.07 0.43 0.00 0.00 -0.11 0.00 0.00 54.58 54.97 1soy n ASN 45 Cb 0.61 -0.46 0.00 0.00 1.24 0.00 0.00 39.78 41.17 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 -0.47 1.21 3.93 8.20 0.00 -0.73 -5.07 105.19 112.25 1soy n GLY 46 Ca 0.03 -0.27 -0.25 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.27 5.80 -0.30 1.61 0.01 -1.17 -5.03 113.70 112.35 1soy s SER 47 Ca 0.00 0.56 0.02 0.00 1.31 0.00 0.00 55.95 57.84 1soy s SER 47 Cb 0.00 -1.71 0.16 0.00 0.21 0.00 0.00 66.02 64.67 1soy s SER 47 CO 0.00 -0.83 0.40 -0.75 0.41 0.00 0.00 173.24 172.47 1soy s LYS 48 N -4.76 0.42 -0.42 12.44 2.20 -1.26 -4.27 119.74 124.09 1soy s LYS 48 Ca 0.50 0.04 -0.14 0.00 -0.36 0.00 0.00 55.97 56.02 1soy s LYS 48 Cb -0.10 -0.35 0.04 0.00 -1.51 0.00 0.00 37.83 35.91 1soy s LYS 48 CO 0.42 -1.05 0.31 0.42 -0.36 0.00 0.00 175.35 175.09 1soy s ILE 49 N 2.46 5.01 -0.22 5.43 -1.09 -0.98 -4.63 121.20 127.19 1soy s ILE 49 Ca 0.10 -0.91 -0.04 0.00 -2.23 0.00 0.00 60.65 57.57 1soy s ILE 49 Cb -0.12 -3.89 -0.01 0.00 -1.58 0.00 0.00 42.46 36.86 1soy s ILE 49 CO -0.29 -0.40 -0.04 -0.51 -1.23 0.00 0.00 174.94 172.47 1soy s ILE 50 N 1.62 3.45 -0.14 2.92 1.10 0.28 -0.63 121.20 129.79 1soy s ILE 50 Ca 0.04 -0.47 0.01 0.00 -0.51 0.00 0.00 60.65 59.71 1soy s ILE 50 Cb -0.21 -2.56 0.02 0.00 0.15 0.00 0.00 42.46 39.85 1soy s ILE 50 CO 0.07 0.42 -0.15 -0.63 -2.11 0.00 0.00 174.94 172.55 1soy s ILE 51 N 1.39 1.60 0.13 2.00 1.01 -0.15 -2.01 121.20 125.17 1soy s ILE 51 Ca 0.05 -0.66 -0.22 0.00 0.00 0.00 0.00 60.65 59.82 1soy s ILE 51 Cb -0.14 -1.49 0.06 0.00 0.01 0.00 0.00 42.46 40.90 1soy s ILE 51 CO -0.02 0.46 0.56 0.21 0.00 0.00 0.00 174.94 176.15 1soy s ASN 52 N 1.38 -0.50 -0.01 3.58 3.04 -1.26 -0.60 114.94 120.57 1soy s ASN 52 Ca 0.03 0.01 0.02 0.00 0.04 0.00 0.00 52.86 52.96 1soy s ASN 52 Cb -0.13 0.56 -0.00 0.00 -1.54 0.00 0.00 41.25 40.14 1soy s ASN 52 CO -0.09 -0.90 -0.08 0.00 -3.04 0.00 0.00 177.10 172.99 1soy s ARG 53 N -3.46 0.76 -0.14 0.43 1.70 -1.24 -2.20 118.95 114.81 1soy s ARG 53 Ca -0.00 -0.29 -0.07 0.00 -0.47 0.00 0.00 55.73 54.90 1soy s ARG 53 Cb -0.00 -0.73 -0.04 0.00 -0.57 0.00 0.00 34.95 33.60 1soy s ARG 53 CO -0.10 0.15 0.13 1.14 -1.08 0.00 0.00 175.30 175.54 1soy s GLN 54 N -0.02 3.60 0.11 3.89 -2.07 -1.26 -5.03 119.66 118.87 1soy s GLN 54 Ca 0.01 -0.17 -0.21 0.00 -1.82 0.00 0.00 55.36 53.17 1soy s GLN 54 Cb -0.05 -3.23 -0.10 0.00 -1.09 0.00 0.00 33.01 28.54 1soy s GLN 54 CO -0.00 0.66 1.76 0.93 -1.32 0.00 0.00 175.29 177.32 1soy h GLU 55 N 5.40 0.13 -6.79 9.60 4.39 -2.01 -3.41 114.58 121.88 1soy h GLU 55 Ca -0.51 -0.01 -0.50 0.00 0.34 0.00 0.00 59.36 58.68 1soy h GLU 55 Cb 1.21 -0.03 0.01 0.00 -0.10 0.00 0.00 28.75 29.84 1soy h GLU 55 CO 0.62 0.09 0.46 -1.25 -1.16 0.00 0.00 179.01 177.76 1soy s PRO 56 N -6.18 4.67 0.09 2.33 0.04 -1.26 -4.83 135.00 129.86 1soy s PRO 56 Ca -0.13 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.66 1soy s PRO 56 Cb 0.07 -3.21 0.00 0.00 0.04 0.00 0.00 34.50 31.41 1soy s PRO 56 CO 0.68 0.25 0.00 1.28 0.04 0.00 0.00 177.00 179.25 1soy n LEU 57 N 1.29 -3.22 -1.59 -3.56 4.32 -1.26 -4.82 117.00 108.16 1soy n LEU 57 Ca -0.01 0.91 -0.00 0.00 -0.02 0.00 0.00 56.01 56.89 1soy n LEU 57 Cb 0.45 -0.54 -0.00 0.00 -1.62 0.00 0.00 43.42 41.71 1soy n LEU 57 CO 0.53 -0.26 0.86 1.41 -1.22 0.00 0.00 177.39 178.71 1soy n HIS 58 N -0.02 0.00 -4.69 -1.77 8.25 -1.26 -4.77 115.22 110.96 1soy n HIS 58 Ca 0.00 -0.86 -0.25 0.00 -0.26 0.00 0.00 57.72 56.35 1soy n HIS 58 Cb 0.00 -0.48 -0.16 0.00 1.12 0.00 0.00 29.99 30.46 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 0.33 1.75 0.18 -0.41 1.11 -1.26 -4.87 119.66 116.49 1soy s GLN 59 Ca 0.01 -0.50 0.08 0.00 0.01 0.00 0.00 55.36 54.97 1soy s GLN 59 Cb 0.01 -1.46 -0.04 0.00 -1.01 0.00 0.00 33.01 30.50 1soy s GLN 59 CO 0.00 0.11 -0.07 0.08 0.01 0.00 0.00 175.29 175.42 1soy s VAL 60 N 0.40 3.31 0.33 1.09 1.01 -1.25 -4.37 120.40 120.94 1soy s VAL 60 Ca -0.11 -1.60 -0.08 0.00 0.00 0.00 0.00 61.98 60.19 1soy s VAL 60 Cb -0.14 -2.65 -0.06 0.00 0.00 0.00 0.00 36.38 33.53 1soy s VAL 60 CO 0.03 -0.11 0.65 -1.66 0.00 0.00 0.00 175.10 174.01 1soy s TRP 61 N -1.71 3.46 -0.51 5.22 1.48 -0.94 -0.87 118.94 125.08 1soy s TRP 61 Ca 0.25 0.86 0.02 0.00 -1.06 0.00 0.00 56.10 56.17 1soy s TRP 61 Cb -0.09 -2.28 0.13 0.00 -1.16 0.00 0.00 33.47 30.07 1soy s TRP 61 CO 0.16 0.06 0.27 -0.51 -4.06 0.00 0.00 176.95 172.87 1soy s LEU 62 N -3.57 4.66 -0.49 -4.66 2.01 0.14 -4.30 118.68 112.48 1soy s LEU 62 Ca 0.48 -2.78 -0.12 0.00 0.01 0.00 0.00 54.13 51.72 1soy s LEU 62 Cb -0.11 -1.70 0.12 0.00 0.01 0.00 0.00 46.19 44.51 1soy s LEU 62 CO 0.29 -0.31 0.39 0.00 1.01 0.00 0.00 176.35 177.73 1soy s ALA 63 N 0.03 3.47 0.27 4.21 0.00 -0.85 -1.71 121.76 127.19 1soy s ALA 63 Ca 0.15 -2.47 -0.09 0.00 0.00 0.00 0.00 51.96 49.56 1soy s ALA 63 Cb -0.23 -2.96 -0.00 0.00 0.00 0.00 0.00 23.12 19.92 1soy s ALA 63 CO -0.02 -1.90 0.45 -0.08 0.00 0.00 0.00 175.76 174.20 1soy s THR 64 N 1.46 0.00 -0.52 0.00 -1.32 -1.26 -0.56 115.64 113.45 1soy s THR 64 Ca 0.04 -1.51 -0.07 0.00 -1.21 0.00 0.00 61.69 58.94 1soy s THR 64 Cb -0.27 -2.39 -0.20 0.00 -1.51 0.00 0.00 72.50 68.14 1soy s THR 64 CO 0.01 0.00 3.25 1.17 -2.21 0.00 0.00 174.62 176.85 1soy n LYS 65 N -0.42 2.43 0.00 7.08 3.00 -1.26 -2.38 118.16 126.60 1soy n LYS 65 Ca -0.01 -1.33 0.00 0.00 -0.00 0.00 0.00 58.31 56.97 1soy n LYS 65 Cb 0.62 -2.24 0.00 0.00 0.00 0.00 0.00 35.03 33.42 1soy n LYS 65 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34 1soy n GLN 66 N 2.91 2.60 0.00 1.64 -0.06 -1.26 -4.76 117.38 118.45 1soy n GLN 66 Ca 0.52 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.52 1soy n GLN 66 Cb 0.65 -0.74 0.00 0.00 -4.06 0.00 0.00 30.24 26.09 1soy n GLN 66 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1soy n GLY 67 N 1.42 3.14 3.66 1.69 0.00 -1.00 -5.10 105.19 109.00 1soy n GLY 67 Ca 0.00 -0.57 -0.43 0.00 0.00 0.00 0.00 46.02 45.02 1soy n GLY 67 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1soy s GLY 68 N 0.00 1.62 0.42 -0.02 0.00 -1.25 -4.71 107.32 103.37 1soy s GLY 68 Ca 0.00 0.70 0.07 0.00 0.00 0.00 0.00 44.72 45.49 1soy s GLY 68 CO 0.00 2.74 0.06 -0.19 0.00 0.00 0.00 173.10 175.71 1soy s TYR 69 N 3.64 2.48 0.26 1.90 2.02 -0.69 -4.92 117.35 122.03 1soy s TYR 69 Ca 0.64 -0.67 0.11 0.00 -0.37 0.00 0.00 57.07 56.78 1soy s TYR 69 Cb -0.28 -1.82 -0.05 0.00 -0.40 0.00 0.00 41.96 39.41 1soy s TYR 69 CO 0.22 0.34 -0.20 -3.38 -1.57 0.00 0.00 175.55 170.97 1soy s HIS 70 N -2.69 2.22 0.18 2.71 -3.43 -1.26 0.27 115.29 113.29 1soy s HIS 70 Ca 0.34 -0.36 0.10 0.00 -0.80 0.00 0.00 55.06 54.35 1soy s HIS 70 Cb 0.07 -0.99 -0.04 0.00 -1.43 0.00 0.00 32.58 30.20 1soy s HIS 70 CO 0.18 0.65 -0.18 -0.59 -2.00 0.00 0.00 174.74 172.80 1soy s PHE 71 N -2.45 2.44 0.04 0.38 -0.12 -0.04 -0.41 117.98 117.82 1soy s PHE 71 Ca 0.28 -0.30 0.06 0.00 -0.05 0.00 0.00 56.93 56.92 1soy s PHE 71 Cb -0.05 -1.22 -0.02 0.00 -0.63 0.00 0.00 43.02 41.10 1soy s PHE 71 CO 0.13 0.49 -0.17 -0.51 -0.05 0.00 0.00 175.22 175.11 1soy s ASP 72 N -2.64 1.97 -0.36 1.98 1.01 0.32 -3.77 116.67 115.18 1soy s ASP 72 Ca 0.22 -0.48 -0.16 0.00 0.71 0.00 0.00 52.55 52.83 1soy s ASP 72 Cb -0.09 -0.14 -0.00 0.00 1.01 0.00 0.00 42.92 43.70 1soy s ASP 72 CO 0.12 0.08 0.42 -0.22 0.21 0.00 0.00 175.17 175.77 1soy s LEU 73 N -1.16 4.49 0.07 1.23 2.96 -1.26 -0.83 118.68 124.17 1soy s LEU 73 Ca 0.04 -0.25 0.27 0.00 -0.22 0.00 0.00 54.13 53.96 1soy s LEU 73 Cb -0.08 -2.42 0.88 0.00 0.50 0.00 0.00 46.19 45.08 1soy s LEU 73 CO 0.01 -0.42 1.72 0.29 -1.32 0.00 0.00 176.35 176.63 1soy n LYS 74 N 5.52 0.10 0.00 1.98 4.76 -0.17 -4.97 118.16 125.38 1soy n LYS 74 Ca -0.08 0.06 0.00 0.00 -2.87 0.00 0.00 58.31 55.43 1soy n LYS 74 Cb 0.49 -1.60 0.00 0.00 -1.84 0.00 0.00 35.03 32.08 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 1.43 2.84 0.12 0.72 0.00 -1.26 -4.76 105.19 104.28 1soy n GLY 75 Ca 0.06 -0.80 0.11 0.00 0.00 0.00 0.00 46.02 45.38 1soy n GLY 75 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1soy h ASP 76 N 0.00 0.00 -3.65 1.61 2.03 -2.00 -3.47 116.42 110.94 1soy h ASP 76 Ca 0.00 0.00 -0.16 0.00 -0.73 0.00 0.00 57.03 56.14 1soy h ASP 76 Cb 0.00 0.00 -0.27 0.00 -0.83 0.00 0.00 39.33 38.23 1soy h ASP 76 CO 0.00 0.03 -0.41 -0.70 -1.03 0.00 0.00 179.24 177.13 1soy s GLU 77 N -3.33 0.30 -0.45 4.15 2.56 -1.26 -5.09 118.70 115.57 1soy s GLU 77 Ca -0.00 0.46 -0.28 0.00 0.00 0.00 0.00 54.97 55.14 1soy s GLU 77 Cb 0.09 0.07 0.03 0.00 2.00 0.00 0.00 34.13 36.32 1soy s GLU 77 CO 0.79 -0.08 1.09 -1.58 -0.56 0.00 0.00 175.26 174.91 1soy s TRP 78 N 0.55 2.89 0.18 5.30 0.52 -1.26 -1.00 118.94 126.12 1soy s TRP 78 Ca -0.03 0.74 0.06 0.00 0.02 0.00 0.00 56.10 56.88 1soy s TRP 78 Cb -0.05 -4.22 -0.04 0.00 -1.15 0.00 0.00 33.47 28.01 1soy s TRP 78 CO -0.03 -1.15 0.14 0.96 0.02 0.00 0.00 176.95 176.88 1soy s ILE 79 N 4.19 4.42 0.27 2.03 -4.36 -0.01 -0.41 121.20 127.34 1soy s ILE 79 Ca 0.46 -1.16 -0.18 0.00 -0.26 0.00 0.00 60.65 59.51 1soy s ILE 79 Cb -0.08 -3.28 -0.09 0.00 1.25 0.00 0.00 42.46 40.26 1soy s ILE 79 CO 0.28 -0.15 0.74 0.00 0.24 0.00 0.00 174.94 176.05 1soy h ASP 81 N 2.90 -0.16 -2.93 0.00 3.58 -1.06 -3.20 116.42 115.54 1soy h ASP 81 Ca -0.48 -0.26 -0.53 0.00 0.42 0.00 0.00 57.03 56.18 1soy h ASP 81 Cb 1.19 0.04 0.03 0.00 1.72 0.00 0.00 39.33 42.30 1soy h ASP 81 CO 0.65 0.18 0.79 -0.13 -2.88 0.00 0.00 179.24 177.86 1soy s ARG 82 N -4.79 4.28 0.00 0.28 1.81 -1.26 -4.11 118.95 115.16 1soy s ARG 82 Ca -0.15 2.16 0.00 0.00 -1.72 0.00 0.00 55.73 56.02 1soy s ARG 82 Cb 0.03 -3.27 0.00 0.00 -0.45 0.00 0.00 34.95 31.26 1soy s ARG 82 CO 0.61 -0.51 0.00 0.43 -0.68 0.00 0.00 175.30 175.15 1soy n SER 83 N 4.15 0.00 0.00 0.23 7.64 -1.26 -3.79 113.62 120.58 1soy n SER 83 Ca 0.12 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.00 1soy n SER 83 Cb 0.41 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.61 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 0.00 0.45 0.00 0.23 0.00 -1.23 -5.10 105.19 99.54 1soy n GLY 84 Ca 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.25 1soy n GLY 84 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1soy n GLU 85 N 0.00 3.84 -3.70 1.61 -0.58 -1.21 -4.81 120.64 115.78 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 0.00 0.00 -0.11 0.00 -0.57 0.00 0.00 31.44 30.76 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1soy s THR 86 N 2.28 -0.04 0.00 2.62 2.01 -1.26 -1.68 115.64 119.58 1soy s THR 86 Ca 0.00 0.11 0.00 0.00 0.31 0.00 0.00 61.69 62.11 1soy s THR 86 Cb 0.00 -0.56 0.00 0.00 0.01 0.00 0.00 72.50 71.95 1soy s THR 86 CO 0.00 0.04 0.41 0.33 -0.69 0.00 0.00 174.62 174.71 1soy n PHE 87 N 4.28 0.00 0.23 4.92 7.35 0.45 -1.53 117.46 133.15 1soy n PHE 87 Ca -0.24 0.00 0.08 0.00 -0.76 0.00 0.00 57.45 56.54 1soy n PHE 87 Cb 0.55 0.00 0.54 0.00 0.35 0.00 0.00 39.48 40.91 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 0.09 -5.13 4.06 -1.98 -1.06 115.95 111.92 1soy h TRP 88 Ca 0.00 0.00 -0.27 0.00 2.06 0.00 0.00 58.89 60.68 1soy h TRP 88 Cb 0.00 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.17 1soy h TRP 88 CO 0.00 0.23 -1.16 0.22 -3.56 0.00 0.00 178.44 174.18 1soy h ASP 89 N 0.00 0.62 -0.18 -3.49 3.58 -1.98 -0.49 116.42 114.49 1soy h ASP 89 Ca -0.00 -0.58 -0.10 0.00 0.42 0.00 0.00 57.03 56.77 1soy h ASP 89 Cb 0.54 -0.20 -0.00 0.00 1.72 0.00 0.00 39.33 41.40 1soy h ASP 89 CO 0.03 1.41 -0.28 0.25 -2.88 0.00 0.00 179.24 177.77 1soy h LEU 90 N 0.19 0.56 -0.55 2.28 5.85 -0.90 -2.07 115.31 120.67 1soy h LEU 90 Ca -0.14 -0.52 0.11 0.00 0.84 0.00 0.00 57.88 58.17 1soy h LEU 90 Cb 1.83 -0.16 -0.09 0.00 0.37 0.00 0.00 40.66 42.61 1soy h LEU 90 CO 0.20 0.97 0.02 0.25 -0.34 0.00 0.00 178.44 179.55 1soy h LEU 91 N 0.16 -0.20 0.04 2.25 6.46 -1.26 -1.04 115.31 121.73 1soy h LEU 91 Ca 0.02 0.13 0.03 0.00 -0.12 0.00 0.00 57.88 57.93 1soy h LEU 91 Cb 0.85 0.22 -0.05 0.00 -0.73 0.00 0.00 40.66 40.95 1soy h LEU 91 CO 0.06 -0.07 -0.34 -0.08 -0.62 0.00 0.00 178.44 177.39 1soy h GLU 92 N 0.14 -0.50 -0.19 1.25 4.81 -1.06 -1.59 114.58 117.43 1soy h GLU 92 Ca 0.28 0.03 0.05 0.00 -0.13 0.00 0.00 59.36 59.60 1soy h GLU 92 Cb 0.44 0.11 -0.06 0.00 0.63 0.00 0.00 28.75 29.87 1soy h GLU 92 CO -0.45 -0.33 -0.22 0.37 -0.73 0.00 0.00 179.01 177.65 1soy h GLN 93 N -0.52 -0.24 -0.44 1.92 4.15 -0.65 0.14 115.11 119.47 1soy h GLN 93 Ca 0.05 0.02 -0.08 0.00 0.77 0.00 0.00 58.65 59.41 1soy h GLN 93 Cb 0.58 0.05 -0.02 0.00 0.21 0.00 0.00 27.48 28.31 1soy h GLN 93 CO -0.25 -0.16 -0.03 0.00 -1.93 0.00 0.00 178.83 176.46 1soy h ALA 94 N 0.78 0.60 -0.31 3.38 0.00 -1.23 -1.75 119.26 120.75 1soy h ALA 94 Ca 0.12 -0.29 -0.10 0.00 0.00 0.00 0.00 54.91 54.64 1soy h ALA 94 Cb 0.43 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1soy h ALA 94 CO -0.34 0.43 -0.24 0.00 0.00 0.00 0.00 179.25 179.10 1soy h ALA 95 N 0.89 1.00 -0.28 0.00 0.00 -1.09 -1.50 119.26 118.29 1soy h ALA 95 Ca 0.12 -0.36 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1soy h ALA 95 Cb 0.55 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1soy h ALA 95 CO 0.03 0.59 0.16 1.15 0.00 0.00 0.00 179.25 181.18 1soy h THR 96 N 0.53 1.11 0.00 0.00 2.02 -0.59 0.37 112.91 116.34 1soy h THR 96 Ca 0.08 -0.26 0.00 0.00 0.77 0.00 0.00 66.41 67.00 1soy h THR 96 Cb 0.70 0.78 0.00 0.00 -1.74 0.00 0.00 68.15 67.89 1soy h THR 96 CO 0.05 0.10 0.00 0.00 0.37 0.00 0.00 175.52 176.05 1soy n GLN 97 N -4.85 0.04 -0.05 6.66 10.64 -0.67 -0.25 117.38 128.89 1soy n GLN 97 Ca -0.02 0.07 -0.13 0.00 -1.83 0.00 0.00 57.00 55.09 1soy n GLN 97 Cb 0.06 -1.54 -0.12 0.00 -0.86 0.00 0.00 30.24 27.78 1soy n GLN 97 CO 0.00 0.00 0.00 1.96 -1.83 0.00 0.00 177.06 177.19 1soy h GLN 98 N 0.00 -0.01 0.18 2.61 1.08 -0.94 -3.41 115.11 114.63 1soy h GLN 98 Ca 0.00 0.00 -0.24 0.00 -1.45 0.00 0.00 58.65 56.96 1soy h GLN 98 Cb 0.49 0.00 0.03 0.00 -0.05 0.00 0.00 27.48 27.95 1soy h GLN 98 CO 0.00 0.80 -1.06 0.00 -0.95 0.00 0.00 178.83 177.62 1soy h ALA 99 N 0.11 -0.11 0.00 3.87 0.00 -0.74 -3.48 119.26 118.92 1soy h ALA 99 Ca -0.00 -0.76 0.00 0.00 0.00 0.00 0.00 54.91 54.15 1soy h ALA 99 Cb 0.81 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1soy h ALA 99 CO 0.00 0.49 0.00 0.41 0.00 0.00 0.00 179.25 180.16 1soy n GLY 100 N 1.69 0.97 3.55 0.00 0.00 0.65 -5.01 105.19 107.04 1soy n GLY 100 Ca -0.15 -0.24 -0.10 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.62 1.42 -0.57 1.61 -1.05 -1.22 -5.07 118.70 113.19 1soy s GLU 101 Ca 0.00 -0.77 -0.27 0.00 -0.15 0.00 0.00 54.97 53.77 1soy s GLU 101 Cb 0.00 0.55 -0.01 0.00 -0.44 0.00 0.00 34.13 34.24 1soy s GLU 101 CO 0.00 -0.61 1.66 0.99 0.95 0.00 0.00 175.26 178.25 1soy s THR 102 N -3.85 3.53 -0.97 1.83 2.01 -1.26 -4.26 115.64 112.67 1soy s THR 102 Ca 0.07 0.40 -0.13 0.00 0.31 0.00 0.00 61.69 62.35 1soy s THR 102 Cb -0.02 -4.14 0.23 0.00 0.01 0.00 0.00 72.50 68.59 1soy s THR 102 CO -0.04 -1.00 0.97 -0.69 -0.69 0.00 0.00 174.62 173.17 1soy s VAL 103 N 7.56 5.66 0.22 3.82 1.01 -1.26 -5.00 120.40 132.40 1soy s VAL 103 Ca 0.62 -2.78 0.10 0.00 0.00 0.00 0.00 61.98 59.92 1soy s VAL 103 Cb -0.13 -4.57 -0.04 0.00 0.00 0.00 0.00 36.38 31.63 1soy s VAL 103 CO 0.23 -1.17 -0.11 -0.94 0.00 0.00 0.00 175.10 173.12 1soy s SER 104 N 2.00 4.09 -0.19 3.32 1.04 -1.26 -4.33 113.70 118.37 1soy s SER 104 Ca 0.26 -0.72 0.09 0.00 0.48 0.00 0.00 55.95 56.06 1soy s SER 104 Cb -0.09 -0.61 -0.18 0.00 0.10 0.00 0.00 66.02 65.24 1soy s SER 104 CO -0.08 0.07 -0.06 0.49 0.98 0.00 0.00 173.24 174.64 1soy n PHE 105 N -0.28 0.00 1.15 5.02 3.01 -1.26 -5.09 117.46 120.01 1soy n PHE 105 Ca -0.09 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.50 1soy n PHE 105 Cb 0.57 -0.85 0.23 0.00 -0.01 0.00 0.00 39.48 39.42 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31