#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 1.89 -0.37 7.83 0.23 -1.26 -3.77 115.26 119.81 1soy n ASN 2 Ca 0.00 0.41 0.05 0.00 -0.53 0.00 0.00 54.58 54.51 1soy n ASN 2 Cb 0.00 -0.91 0.21 0.00 -2.08 0.00 0.00 39.78 37.00 1soy n ASN 2 CO 0.00 0.00 0.00 -0.78 -0.93 0.00 0.00 177.26 175.55 1soy h ASP 3 N -1.00 0.98 -0.29 0.53 3.58 -1.84 0.67 116.42 119.05 1soy h ASP 3 Ca -0.41 0.03 -0.13 0.00 0.42 0.00 0.00 57.03 56.94 1soy h ASP 3 Cb 1.32 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 42.19 1soy h ASP 3 CO -0.25 0.57 -0.28 0.77 -2.88 0.00 0.00 179.24 177.17 1soy h SER 4 N 1.08 0.82 0.19 2.28 4.64 -1.96 -0.80 113.55 119.80 1soy h SER 4 Ca 0.46 -0.32 -0.01 0.00 -0.47 0.00 0.00 61.79 61.45 1soy h SER 4 Cb 0.33 -0.23 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 1soy h SER 4 CO -0.22 1.05 -0.09 -0.08 -0.87 0.00 0.00 176.83 176.62 1soy h GLU 5 N 0.68 -0.25 -0.60 4.77 4.57 -1.42 -1.88 114.58 120.45 1soy h GLU 5 Ca 0.08 0.02 0.12 0.00 -1.18 0.00 0.00 59.36 58.40 1soy h GLU 5 Cb 0.82 0.06 -0.12 0.00 -0.16 0.00 0.00 28.75 29.35 1soy h GLU 5 CO 0.07 0.10 -0.20 0.35 -1.18 0.00 0.00 179.01 178.16 1soy h PHE 6 N -0.64 -0.46 -0.65 0.92 3.57 -0.95 -1.28 116.94 117.44 1soy h PHE 6 Ca -0.03 0.06 -0.05 0.00 3.53 0.00 0.00 57.97 61.48 1soy h PHE 6 Cb 0.47 0.30 -0.03 0.00 2.79 0.00 0.00 35.95 39.48 1soy h PHE 6 CO 0.04 -0.30 0.21 0.45 -2.23 0.00 0.00 178.31 176.48 1soy h HIS 7 N -0.05 1.04 -0.24 0.41 3.86 -1.12 0.16 115.15 119.22 1soy h HIS 7 Ca 0.28 -0.10 -0.16 0.00 -1.16 0.00 0.00 60.37 59.23 1soy h HIS 7 Cb 0.48 -0.30 -0.01 0.00 1.06 0.00 0.00 27.41 28.64 1soy h HIS 7 CO -0.53 0.85 -0.50 -0.09 0.86 0.00 0.00 177.93 178.51 1soy h ARG 8 N 0.94 0.65 0.13 2.45 9.65 -1.00 -0.18 114.38 127.02 1soy h ARG 8 Ca 0.21 -0.39 -0.00 0.00 -1.10 0.00 0.00 59.98 58.70 1soy h ARG 8 Cb 0.29 0.04 -0.00 0.00 -1.39 0.00 0.00 29.97 28.90 1soy h ARG 8 CO -0.01 1.00 -0.08 -0.07 2.80 0.00 0.00 179.97 183.62 1soy h LEU 9 N 0.51 -0.20 -0.27 3.80 3.38 -1.20 -2.40 115.31 118.93 1soy h LEU 9 Ca 0.02 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.06 1soy h LEU 9 Cb 1.06 0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.81 1soy h LEU 9 CO 0.10 -0.13 -0.09 0.00 0.09 0.00 0.00 178.44 178.41 1soy h ALA 10 N 0.66 0.15 -0.44 1.53 0.00 -0.51 -1.64 119.26 119.01 1soy h ALA 10 Ca -0.01 0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.09 1soy h ALA 10 Cb 0.17 0.25 -0.08 0.00 0.00 0.00 0.00 17.79 18.13 1soy h ALA 10 CO 0.01 -0.49 -0.08 -0.44 0.00 0.00 0.00 179.25 178.25 1soy h ASP 11 N -0.03 -0.36 0.15 0.00 3.32 -1.03 -0.05 116.42 118.43 1soy h ASP 11 Ca 0.14 0.13 -0.11 0.00 0.02 0.00 0.00 57.03 57.20 1soy h ASP 11 Cb 0.24 0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.03 1soy h ASP 11 CO -0.30 -0.13 -0.39 0.06 -1.72 0.00 0.00 179.24 176.76 1soy h GLN 12 N 0.02 0.32 0.61 3.56 3.07 -0.98 -1.56 115.11 120.16 1soy h GLN 12 Ca 0.21 -0.15 -0.03 0.00 0.09 0.00 0.00 58.65 58.77 1soy h GLN 12 Cb 0.32 -0.00 0.01 0.00 0.08 0.00 0.00 27.48 27.89 1soy h GLN 12 CO -0.43 0.67 -0.29 -0.07 0.09 0.00 0.00 178.83 178.79 1soy h LEU 13 N 0.27 -0.70 -0.48 0.06 3.38 -1.02 -2.13 115.31 114.69 1soy h LEU 13 Ca 0.03 -0.01 0.10 0.00 0.09 0.00 0.00 57.88 58.09 1soy h LEU 13 Cb 0.82 0.18 -0.09 0.00 0.09 0.00 0.00 40.66 41.66 1soy h LEU 13 CO 0.07 -0.32 -0.13 -0.50 0.09 0.00 0.00 178.44 177.65 1soy h TRP 14 N -1.16 -0.27 0.84 1.13 6.55 -1.03 0.84 115.95 122.84 1soy h TRP 14 Ca -0.08 0.04 -0.04 0.00 0.95 0.00 0.00 58.89 59.76 1soy h TRP 14 Cb 0.66 0.19 0.01 0.00 -0.86 0.00 0.00 29.16 29.17 1soy h TRP 14 CO 0.00 -0.21 -0.40 1.25 -1.05 0.00 0.00 178.44 178.03 1soy h LEU 15 N -0.01 -0.95 -0.91 -4.49 5.85 -1.39 -2.43 115.31 110.98 1soy h LEU 15 Ca 0.23 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.91 1soy h LEU 15 Cb 0.36 0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.61 1soy h LEU 15 CO -0.50 -0.63 0.04 0.74 -0.34 0.00 0.00 178.44 177.75 1soy h THR 16 N -1.22 1.24 0.33 1.05 2.02 -1.06 -0.47 112.91 114.81 1soy h THR 16 Ca -0.12 -0.97 -0.02 0.00 0.77 0.00 0.00 66.41 66.08 1soy h THR 16 Cb 0.87 0.80 0.00 0.00 -1.74 0.00 0.00 68.15 68.08 1soy h THR 16 CO 0.19 0.35 -0.16 0.40 0.37 0.00 0.00 175.52 176.67 1soy h ILE 17 N 0.80 0.68 -0.25 3.11 2.04 -0.94 -0.77 117.51 122.18 1soy h ILE 17 Ca 0.16 -0.41 0.05 0.00 1.00 0.00 0.00 64.86 65.66 1soy h ILE 17 Cb 0.42 0.90 -0.04 0.00 -0.74 0.00 0.00 36.82 37.35 1soy h ILE 17 CO 0.01 0.08 -0.03 -0.08 0.00 0.00 0.00 178.15 178.13 1soy h GLU 18 N -0.68 0.03 -0.33 2.37 4.81 -1.27 -2.13 114.58 117.38 1soy h GLU 18 Ca -0.05 -0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.24 1soy h GLU 18 Cb 0.48 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.79 1soy h GLU 18 CO 0.07 0.02 -0.00 1.49 -0.73 0.00 0.00 179.01 179.86 1soy h GLU 19 N 0.04 0.09 -0.44 1.92 4.81 -1.13 -0.50 114.58 119.36 1soy h GLU 19 Ca 0.12 -0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.36 1soy h GLU 19 Cb 0.17 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.50 1soy h GLU 19 CO -0.23 0.06 0.26 -0.09 -0.73 0.00 0.00 179.01 178.28 1soy h ARG 20 N 0.09 0.51 0.00 1.92 9.65 -0.71 -1.29 114.38 124.55 1soy h ARG 20 Ca 0.16 -0.03 -0.17 0.00 -1.10 0.00 0.00 59.98 58.85 1soy h ARG 20 Cb 0.22 -0.12 -0.03 0.00 -1.39 0.00 0.00 29.97 28.66 1soy h ARG 20 CO -0.27 0.34 -0.97 1.37 2.80 0.00 0.00 179.97 183.23 1soy h LEU 21 N 0.53 0.00 -1.36 3.80 8.10 -1.28 -2.07 115.31 123.03 1soy h LEU 21 Ca 0.18 0.00 -0.03 0.00 0.11 0.00 0.00 57.88 58.13 1soy h LEU 21 Cb 0.01 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.21 1soy h LEU 21 CO -0.08 0.70 0.07 -0.78 -4.11 0.00 0.00 178.44 174.24 1soy h ASP 22 N 0.00 0.46 0.24 0.17 3.58 -1.06 -3.31 116.42 116.50 1soy h ASP 22 Ca -0.07 -0.06 -0.01 0.00 0.42 0.00 0.00 57.03 57.30 1soy h ASP 22 Cb 1.60 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 42.53 1soy h ASP 22 CO 0.08 0.47 -0.12 -0.78 -2.88 0.00 0.00 179.24 176.01 1soy h ASP 23 N 0.49 -0.28 -3.73 2.28 3.58 -1.12 -3.46 116.42 114.18 1soy h ASP 23 Ca 0.12 -0.25 -0.51 0.00 0.42 0.00 0.00 57.03 56.80 1soy h ASP 23 Cb 0.21 0.07 0.02 0.00 1.72 0.00 0.00 39.33 41.35 1soy h ASP 23 CO -0.00 0.20 0.52 0.86 -2.88 0.00 0.00 179.24 177.93 1soy s TRP 24 N -3.86 3.48 0.00 0.28 -0.11 -0.79 -5.05 118.94 112.89 1soy s TRP 24 Ca -0.13 1.60 0.00 0.00 1.22 0.00 0.00 56.10 58.79 1soy s TRP 24 Cb 0.01 -3.37 0.00 0.00 -1.50 0.00 0.00 33.47 28.61 1soy s TRP 24 CO 0.48 -0.87 0.00 -0.25 -4.62 0.00 0.00 176.95 171.68 1soy n ASP 25 N 1.49 0.00 0.00 5.86 8.00 -1.26 -4.90 116.55 125.74 1soy n ASP 25 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1soy n ASP 25 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1soy n GLY 26 N 5.00 -0.91 0.08 0.44 0.00 -1.26 -4.95 105.19 103.59 1soy n GLY 26 Ca 0.00 -1.07 -0.14 0.00 0.00 0.00 0.00 46.02 44.81 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 0.00 -3.56 1.61 3.58 -1.91 -3.48 116.42 112.66 1soy h ASP 27 Ca 0.00 -0.43 -0.29 0.00 0.42 0.00 0.00 57.03 56.73 1soy h ASP 27 Cb 0.00 0.00 0.10 0.00 1.72 0.00 0.00 39.33 41.15 1soy h ASP 27 CO 0.00 1.11 0.23 -0.24 -2.88 0.00 0.00 179.24 177.47 1soy n SER 28 N -4.55 0.25 -5.03 2.28 2.88 -1.26 -5.11 113.62 103.08 1soy n SER 28 Ca -0.18 -1.41 -0.20 0.00 -1.33 0.00 0.00 58.87 55.75 1soy n SER 28 Cb 0.47 -0.62 0.06 0.00 -0.75 0.00 0.00 64.21 63.37 1soy n SER 28 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1soy s ASP 29 N -4.11 5.08 -0.19 -3.46 2.15 -1.26 -4.97 116.67 109.92 1soy s ASP 29 Ca 0.49 -0.84 -0.09 0.00 0.43 0.00 0.00 52.55 52.53 1soy s ASP 29 Cb -0.02 0.30 0.07 0.00 -0.30 0.00 0.00 42.92 42.98 1soy s ASP 29 CO 0.34 -1.36 0.43 -0.51 -0.17 0.00 0.00 175.17 173.90 1soy s ILE 30 N -2.68 -0.24 -0.11 4.11 1.10 -1.26 -3.58 121.20 118.54 1soy s ILE 30 Ca 0.62 0.11 -0.01 0.00 -0.51 0.00 0.00 60.65 60.86 1soy s ILE 30 Cb -0.06 -0.65 0.03 0.00 0.15 0.00 0.00 42.46 41.93 1soy s ILE 30 CO 0.39 0.05 -0.04 -0.62 -2.11 0.00 0.00 174.94 172.61 1soy s ASP 31 N 1.83 2.08 -0.04 4.50 2.15 -0.01 -5.02 116.67 122.16 1soy s ASP 31 Ca -0.07 -0.29 -0.24 0.00 0.43 0.00 0.00 52.55 52.39 1soy s ASP 31 Cb -0.09 -0.70 -0.04 0.00 -0.30 0.00 0.00 42.92 41.78 1soy s ASP 31 CO -0.13 -0.16 0.71 0.00 -0.17 0.00 0.00 175.17 175.42 1soy s GLU 33 N 0.58 3.62 -0.19 0.00 0.41 0.21 -4.98 118.70 118.36 1soy s GLU 33 Ca 0.38 -0.15 -0.00 0.00 -0.41 0.00 0.00 54.97 54.78 1soy s GLU 33 Cb -0.18 -3.24 0.05 0.00 -1.78 0.00 0.00 34.13 28.97 1soy s GLU 33 CO 0.19 0.66 -0.06 -1.50 -0.49 0.00 0.00 175.26 174.06 1soy s ILE 34 N -0.68 1.30 0.47 -1.63 1.10 -1.26 -1.54 121.20 118.96 1soy s ILE 34 Ca 0.13 -0.82 0.02 0.00 -0.51 0.00 0.00 60.65 59.48 1soy s ILE 34 Cb -0.12 -1.47 -0.01 0.00 0.15 0.00 0.00 42.46 41.01 1soy s ILE 34 CO 0.02 0.09 0.08 0.21 -2.11 0.00 0.00 174.94 173.24 1soy s ASN 35 N 1.54 3.49 -1.00 4.50 3.84 -0.12 -5.01 114.94 122.17 1soy s ASN 35 Ca -0.01 -1.73 -0.24 0.00 0.21 0.00 0.00 52.86 51.09 1soy s ASN 35 Cb -0.16 0.66 -0.04 0.00 -0.55 0.00 0.00 41.25 41.16 1soy s ASN 35 CO -0.08 -0.97 1.88 -0.83 -2.79 0.00 0.00 177.10 174.31 1soy s GLY 36 N -3.76 0.36 0.00 1.21 0.00 -1.26 -1.62 107.32 102.25 1soy s GLY 36 Ca 0.12 -1.80 0.00 0.00 0.00 0.00 0.00 44.72 43.04 1soy s GLY 36 CO 0.08 3.38 0.00 0.61 0.00 0.00 0.00 173.10 177.18 1soy n GLY 37 N 6.56 0.48 2.85 0.20 0.00 -1.26 -5.06 105.19 108.96 1soy n GLY 37 Ca 0.41 -0.91 -0.15 0.00 0.00 0.00 0.00 46.02 45.37 1soy n GLY 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1soy s VAL 38 N -2.00 0.09 0.00 1.61 1.01 -0.64 -4.25 120.40 116.22 1soy s VAL 38 Ca 0.00 0.04 0.07 0.00 0.00 0.00 0.00 61.98 62.09 1soy s VAL 38 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 36.38 36.21 1soy s VAL 38 CO 0.00 0.08 -0.22 -0.76 0.00 0.00 0.00 175.10 174.19 1soy s LEU 39 N 0.50 2.32 -0.16 3.92 1.43 0.08 -0.95 118.68 125.82 1soy s LEU 39 Ca -0.04 -0.43 -0.04 0.00 -1.03 0.00 0.00 54.13 52.58 1soy s LEU 39 Cb -0.07 -1.41 0.06 0.00 0.03 0.00 0.00 46.19 44.80 1soy s LEU 39 CO -0.01 0.30 0.07 -0.89 0.23 0.00 0.00 176.35 176.05 1soy s THR 40 N -0.74 0.08 -0.49 5.49 2.01 -0.59 -1.07 115.64 120.32 1soy s THR 40 Ca 0.12 -0.19 -0.17 0.00 0.31 0.00 0.00 61.69 61.75 1soy s THR 40 Cb -0.10 -0.64 0.06 0.00 0.01 0.00 0.00 72.50 71.83 1soy s THR 40 CO 0.01 -0.20 0.52 -0.63 -0.69 0.00 0.00 174.62 173.63 1soy s ILE 41 N 2.07 5.04 -0.10 1.82 1.01 -0.53 -0.62 121.20 129.89 1soy s ILE 41 Ca 0.02 -0.75 0.03 0.00 0.00 0.00 0.00 60.65 59.95 1soy s ILE 41 Cb -0.16 -4.22 -0.01 0.00 0.01 0.00 0.00 42.46 38.09 1soy s ILE 41 CO -0.08 -0.70 -0.21 -0.89 0.00 0.00 0.00 174.94 173.06 1soy s THR 42 N 2.18 2.32 0.50 2.92 2.01 -0.60 -1.48 115.64 123.49 1soy s THR 42 Ca 0.10 -0.94 0.08 0.00 0.31 0.00 0.00 61.69 61.25 1soy s THR 42 Cb -0.21 -1.90 0.05 0.00 0.01 0.00 0.00 72.50 70.44 1soy s THR 42 CO 0.10 0.55 0.68 -0.36 -0.69 0.00 0.00 174.62 174.90 1soy s PHE 43 N 0.22 2.21 -0.08 4.92 0.08 -0.92 -0.83 117.98 123.58 1soy s PHE 43 Ca -0.14 -0.52 0.31 0.00 0.12 0.00 0.00 56.93 56.70 1soy s PHE 43 Cb -0.17 -2.34 1.16 0.00 -0.57 0.00 0.00 43.02 41.11 1soy s PHE 43 CO 0.07 -0.77 1.89 1.05 -0.10 0.00 0.00 175.22 177.36 1soy h GLU 44 N 0.40 0.00 0.00 0.44 -0.00 -1.88 -1.70 114.58 111.84 1soy h GLU 44 Ca -0.36 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.00 1soy h GLU 44 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.03 1soy h GLU 44 CO 0.43 0.00 0.00 -0.97 -0.00 0.00 0.00 179.01 178.47 1soy h ASN 45 N 0.00 0.00 0.00 3.06 -0.73 -1.91 -3.47 115.58 112.53 1soy h ASN 45 Ca 0.00 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.17 1soy h ASN 45 Cb 0.56 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.15 1soy h ASN 45 CO 0.00 0.00 0.00 0.61 -0.37 0.00 0.00 177.43 177.67 1soy n GLY 46 N -0.32 2.21 3.85 1.57 0.00 -0.64 -5.05 105.19 106.81 1soy n GLY 46 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1soy n GLY 46 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1soy s SER 47 N -1.90 4.45 -0.09 1.61 0.01 -1.26 -4.84 113.70 111.67 1soy s SER 47 Ca 0.00 1.00 -0.31 0.00 1.31 0.00 0.00 55.95 57.95 1soy s SER 47 Cb 0.00 -1.62 0.12 0.00 0.21 0.00 0.00 66.02 64.73 1soy s SER 47 CO 0.00 -1.96 1.01 -1.59 0.41 0.00 0.00 173.24 171.10 1soy s LYS 48 N -5.38 0.62 -0.14 12.44 -2.85 -1.26 -2.16 119.74 121.01 1soy s LYS 48 Ca 0.61 -0.15 -0.07 0.00 -1.00 0.00 0.00 55.97 55.37 1soy s LYS 48 Cb -0.13 0.29 -0.04 0.00 -2.06 0.00 0.00 37.83 35.89 1soy s LYS 48 CO 0.52 -0.26 0.11 0.42 0.10 0.00 0.00 175.35 176.24 1soy s ILE 49 N -2.47 5.22 -0.26 3.79 -1.09 -0.55 -4.65 121.20 121.20 1soy s ILE 49 Ca 0.05 0.11 -0.05 0.00 -2.23 0.00 0.00 60.65 58.53 1soy s ILE 49 Cb -0.01 -3.29 0.01 0.00 -1.58 0.00 0.00 42.46 37.59 1soy s ILE 49 CO -0.06 0.57 0.00 -0.63 -1.23 0.00 0.00 174.94 173.60 1soy s ILE 50 N -0.61 3.51 -0.11 2.92 -1.09 0.56 -1.45 121.20 124.93 1soy s ILE 50 Ca 0.12 -0.69 0.01 0.00 -2.23 0.00 0.00 60.65 57.87 1soy s ILE 50 Cb -0.12 -2.73 0.02 0.00 -1.58 0.00 0.00 42.46 38.05 1soy s ILE 50 CO 0.02 0.23 -0.15 -0.63 -1.23 0.00 0.00 174.94 173.19 1soy s ILE 51 N 1.45 1.48 0.26 2.92 1.01 -0.23 -1.01 121.20 127.08 1soy s ILE 51 Ca 0.03 -0.62 -0.21 0.00 0.00 0.00 0.00 60.65 59.85 1soy s ILE 51 Cb -0.16 -1.36 0.04 0.00 0.01 0.00 0.00 42.46 41.00 1soy s ILE 51 CO -0.01 0.44 0.83 0.21 0.00 0.00 0.00 174.94 176.41 1soy s ASN 52 N 1.06 -0.15 0.02 3.58 2.47 -1.26 -0.74 114.94 119.92 1soy s ASN 52 Ca -0.05 -0.69 0.00 0.00 0.42 0.00 0.00 52.86 52.54 1soy s ASN 52 Cb -0.15 0.67 -0.02 0.00 -1.45 0.00 0.00 41.25 40.31 1soy s ASN 52 CO -0.03 -1.28 -0.03 0.00 -3.72 0.00 0.00 177.10 172.04 1soy s ARG 53 N -3.21 0.34 0.00 0.43 1.70 -1.26 -1.55 118.95 115.40 1soy s ARG 53 Ca 0.13 -0.65 0.00 0.00 -0.47 0.00 0.00 55.73 54.74 1soy s ARG 53 Cb -0.04 0.09 0.00 0.00 -0.57 0.00 0.00 34.95 34.43 1soy s ARG 53 CO 0.07 -0.05 0.00 1.04 -1.08 0.00 0.00 175.30 175.28 1soy n GLN 54 N 1.51 0.00 -2.70 3.89 1.13 -0.76 -4.93 117.38 115.52 1soy n GLN 54 Ca -0.23 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.42 1soy n GLN 54 Cb 0.55 0.00 -0.05 0.00 0.11 0.00 0.00 30.24 30.86 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 1.84 4.71 -1.07 -1.09 0.41 -1.21 -4.93 118.70 117.36 1soy s GLU 55 Ca 0.00 1.50 -0.10 0.00 -0.41 0.00 0.00 54.97 55.96 1soy s GLU 55 Cb 0.00 -3.34 -0.07 0.00 -1.78 0.00 0.00 34.13 28.94 1soy s GLU 55 CO 0.00 0.24 2.24 -0.35 -0.49 0.00 0.00 175.26 176.91 1soy n PRO 56 N 2.49 2.34 0.00 0.39 -0.04 -1.26 -3.30 135.00 135.62 1soy n PRO 56 Ca 0.02 -1.76 0.00 0.00 -0.04 0.00 0.00 63.50 61.72 1soy n PRO 56 Cb 0.48 -2.67 0.00 0.00 -0.04 0.00 0.00 33.50 31.27 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 4.85 0.00 -3.66 1.53 4.77 -1.26 -4.23 117.00 119.00 1soy n LEU 57 Ca 0.52 0.00 -0.29 0.00 -0.03 0.00 0.00 56.01 56.21 1soy n LEU 57 Cb 0.22 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.18 1soy n LEU 57 CO 0.81 0.00 -0.28 -1.00 -1.33 0.00 0.00 177.39 175.59 1soy s HIS 58 N 1.30 1.63 -0.28 -1.77 3.76 -1.26 -4.19 115.29 114.48 1soy s HIS 58 Ca 0.00 -2.10 -0.11 0.00 -0.15 0.00 0.00 55.06 52.71 1soy s HIS 58 Cb 0.00 -1.63 0.11 0.00 1.11 0.00 0.00 32.58 32.17 1soy s HIS 58 CO 0.00 -0.81 0.62 -1.14 -0.85 0.00 0.00 174.74 172.56 1soy s GLN 59 N 0.78 0.56 0.11 1.40 0.74 -1.21 -4.97 119.66 117.08 1soy s GLN 59 Ca 0.16 1.34 0.03 0.00 0.05 0.00 0.00 55.36 56.95 1soy s GLN 59 Cb -0.23 0.65 -0.04 0.00 1.10 0.00 0.00 33.01 34.49 1soy s GLN 59 CO -0.05 -0.20 -0.09 0.08 -0.55 0.00 0.00 175.29 174.48 1soy s VAL 60 N 2.60 0.93 0.20 1.34 1.01 -1.24 -1.83 120.40 123.41 1soy s VAL 60 Ca -0.06 -1.81 0.08 0.00 0.00 0.00 0.00 61.98 60.19 1soy s VAL 60 Cb -0.11 -1.55 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1soy s VAL 60 CO -0.18 -0.68 0.00 0.86 0.00 0.00 0.00 175.10 175.10 1soy s TRP 61 N -2.94 2.81 -0.16 5.22 -0.11 -0.60 -0.76 118.94 122.41 1soy s TRP 61 Ca 0.10 -0.16 -0.11 0.00 1.22 0.00 0.00 56.10 57.15 1soy s TRP 61 Cb 0.00 -1.33 0.05 0.00 -1.50 0.00 0.00 33.47 30.69 1soy s TRP 61 CO -0.01 0.54 0.39 -0.48 -4.62 0.00 0.00 176.95 172.77 1soy s LEU 62 N -3.14 0.18 0.09 5.86 2.34 -0.74 -4.01 118.68 119.26 1soy s LEU 62 Ca 0.28 0.82 0.10 0.00 0.06 0.00 0.00 54.13 55.40 1soy s LEU 62 Cb -0.09 1.30 -0.03 0.00 -0.56 0.00 0.00 46.19 46.81 1soy s LEU 62 CO 0.19 -0.17 -0.27 0.00 -1.06 0.00 0.00 176.35 175.04 1soy s ALA 63 N 0.91 2.31 0.00 1.48 0.00 -0.18 -1.59 121.76 124.69 1soy s ALA 63 Ca -0.06 -1.37 0.00 0.00 0.00 0.00 0.00 51.96 50.53 1soy s ALA 63 Cb -0.06 -0.42 0.00 0.00 0.00 0.00 0.00 23.12 22.63 1soy s ALA 63 CO -0.07 0.53 0.00 -2.37 0.00 0.00 0.00 175.76 173.85 1soy n THR 64 N 1.33 0.00 0.17 0.00 5.66 -0.21 -0.32 114.28 120.91 1soy n THR 64 Ca -0.17 0.00 -0.14 0.00 -3.05 0.00 0.00 64.05 60.68 1soy n THR 64 Cb 0.52 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.22 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 -0.39 -0.02 1.09 3.11 -1.89 -3.01 116.57 115.46 1soy h LYS 65 Ca 0.00 0.03 0.00 0.00 -2.81 0.00 0.00 60.65 57.87 1soy h LYS 65 Cb 0.00 0.09 0.00 0.00 -1.00 0.00 0.00 32.23 31.32 1soy h LYS 65 CO 0.00 -0.14 0.00 0.94 -2.81 0.00 0.00 179.45 177.44 1soy n GLN 66 N -5.19 1.16 0.00 1.90 7.27 -1.26 -4.91 117.38 116.35 1soy n GLN 66 Ca -0.10 -0.23 0.00 0.00 0.07 0.00 0.00 57.00 56.74 1soy n GLN 66 Cb 0.23 -1.40 0.00 0.00 2.41 0.00 0.00 30.24 31.48 1soy n GLN 66 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1soy n GLY 67 N 0.95 2.26 0.00 1.69 0.00 -1.14 -5.06 105.19 103.90 1soy n GLY 67 Ca 0.18 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.45 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 -1.69 3.82 -0.02 0.00 -1.26 -1.04 105.19 105.00 1soy n GLY 68 Ca 0.00 -2.15 -0.06 0.00 0.00 0.00 0.00 46.02 43.81 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 -0.34 -0.18 0.62 1.61 6.14 -0.62 -4.95 117.35 119.63 1soy s TYR 69 Ca 0.00 -0.23 -0.11 0.00 0.64 0.00 0.00 57.07 57.37 1soy s TYR 69 Cb 0.00 0.69 -0.04 0.00 0.42 0.00 0.00 41.96 43.03 1soy s TYR 69 CO 0.00 -1.11 1.03 -3.38 0.64 0.00 0.00 175.55 172.73 1soy s HIS 70 N -3.72 3.61 -0.28 4.97 -3.43 -1.26 -1.79 115.29 113.39 1soy s HIS 70 Ca 0.11 1.30 -0.04 0.00 -0.80 0.00 0.00 55.06 55.63 1soy s HIS 70 Cb -0.05 -2.73 0.02 0.00 -1.43 0.00 0.00 32.58 28.40 1soy s HIS 70 CO 0.05 -0.70 0.01 0.12 -2.00 0.00 0.00 174.74 172.23 1soy s PHE 71 N -3.17 3.14 0.09 0.38 5.36 0.06 -1.12 117.98 122.72 1soy s PHE 71 Ca 0.55 -1.39 0.03 0.00 -0.96 0.00 0.00 56.93 55.16 1soy s PHE 71 Cb -0.11 -2.15 -0.03 0.00 -0.34 0.00 0.00 43.02 40.38 1soy s PHE 71 CO 0.54 -0.69 -0.09 -0.51 -1.46 0.00 0.00 175.22 173.01 1soy s ASP 72 N 1.38 1.28 -0.14 6.13 1.11 -0.66 -3.71 116.67 122.05 1soy s ASP 72 Ca -0.00 -0.80 -0.12 0.00 0.18 0.00 0.00 52.55 51.82 1soy s ASP 72 Cb -0.18 0.03 -0.05 0.00 1.07 0.00 0.00 42.92 43.80 1soy s ASP 72 CO -0.01 -0.29 0.24 -0.22 1.18 0.00 0.00 175.17 176.08 1soy s LEU 73 N -2.38 4.30 -0.19 1.23 0.20 -1.26 0.39 118.68 120.96 1soy s LEU 73 Ca 0.04 0.51 -0.15 0.00 0.69 0.00 0.00 54.13 55.21 1soy s LEU 73 Cb -0.03 -2.28 -0.07 0.00 -0.43 0.00 0.00 46.19 43.38 1soy s LEU 73 CO -0.01 0.21 -0.32 1.17 -0.29 0.00 0.00 176.35 177.11 1soy n LYS 74 N 2.99 0.50 0.00 1.98 4.81 -1.03 -4.89 118.16 122.52 1soy n LYS 74 Ca -0.15 0.21 0.00 0.00 -0.87 0.00 0.00 58.31 57.50 1soy n LYS 74 Cb 0.53 -1.37 0.00 0.00 0.02 0.00 0.00 35.03 34.21 1soy n LYS 74 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1soy n GLY 75 N 1.56 -0.13 1.00 3.14 0.00 -1.26 -4.95 105.19 104.54 1soy n GLY 75 Ca -0.26 0.38 0.04 0.00 0.00 0.00 0.00 46.02 46.18 1soy n GLY 75 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1soy n ASP 76 N 0.00 2.82 -3.64 1.61 8.00 -1.26 -4.81 116.55 119.27 1soy n ASP 76 Ca 0.00 -2.29 -0.06 0.00 0.71 0.00 0.00 54.79 53.15 1soy n ASP 76 Cb 0.00 -0.46 -0.07 0.00 -0.02 0.00 0.00 41.12 40.57 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 -1.74 0.52 0.19 -1.24 2.12 -1.26 -5.15 118.70 112.15 1soy s GLU 77 Ca 0.26 0.81 -0.17 0.00 0.36 0.00 0.00 54.97 56.23 1soy s GLU 77 Cb 0.18 0.15 -0.08 0.00 0.26 0.00 0.00 34.13 34.64 1soy s GLU 77 CO 0.11 -0.09 0.65 -1.58 -0.54 0.00 0.00 175.26 173.80 1soy s TRP 78 N 1.11 3.62 0.38 5.30 0.52 -1.26 -2.46 118.94 126.15 1soy s TRP 78 Ca -0.06 1.24 0.07 0.00 0.02 0.00 0.00 56.10 57.37 1soy s TRP 78 Cb -0.04 -2.50 -0.01 0.00 -1.15 0.00 0.00 33.47 29.76 1soy s TRP 78 CO -0.13 0.37 0.45 0.96 0.02 0.00 0.00 176.95 178.62 1soy s ILE 79 N -1.51 3.39 -0.01 2.03 -4.36 0.16 0.08 121.20 120.98 1soy s ILE 79 Ca 0.41 -1.13 -0.19 0.00 -0.26 0.00 0.00 60.65 59.48 1soy s ILE 79 Cb -0.16 -3.17 -0.05 0.00 1.25 0.00 0.00 42.46 40.33 1soy s ILE 79 CO 0.20 -0.08 0.56 0.00 0.24 0.00 0.00 174.94 175.85 1soy h ASP 81 N 5.50 1.03 0.00 0.00 3.58 -1.46 0.13 116.42 125.20 1soy h ASP 81 Ca -0.46 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 56.96 1soy h ASP 81 Cb 1.20 -0.26 0.00 0.00 1.72 0.00 0.00 39.33 42.00 1soy h ASP 81 CO 0.68 0.74 0.00 -1.14 -2.88 0.00 0.00 179.24 176.65 1soy n ARG 82 N -4.40 0.00 -0.00 0.28 0.00 -1.26 -2.60 116.66 108.68 1soy n ARG 82 Ca 0.10 0.00 0.05 0.00 -0.00 0.00 0.00 57.85 58.00 1soy n ARG 82 Cb 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.42 1soy n ARG 82 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 1soy n SER 83 N -0.14 1.10 0.00 6.15 7.64 -1.26 -5.02 113.62 122.09 1soy n SER 83 Ca 0.00 -0.52 0.00 0.00 1.01 0.00 0.00 58.87 59.36 1soy n SER 83 Cb 0.00 1.12 0.00 0.00 -1.01 0.00 0.00 64.21 64.32 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 1.42 0.78 0.00 0.23 0.00 -1.03 -5.11 105.19 101.48 1soy n GLY 84 Ca 0.01 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.41 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 1.92 -3.69 1.61 -0.58 0.44 -4.84 120.64 115.50 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 -0.09 0.00 -0.57 0.00 0.00 31.44 30.78 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 4.62 -0.01 0.00 2.62 2.01 -1.26 -3.74 115.64 119.87 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 -0.73 0.00 0.00 0.01 0.00 0.00 72.50 71.78 1soy s THR 86 CO 0.00 0.02 0.00 0.33 -0.69 0.00 0.00 174.62 174.28 1soy n PHE 87 N 3.70 0.00 0.09 4.92 7.35 0.11 -1.49 117.46 132.14 1soy n PHE 87 Ca -0.19 0.00 0.03 0.00 -0.76 0.00 0.00 57.45 56.53 1soy n PHE 87 Cb 0.56 0.00 0.40 0.00 0.35 0.00 0.00 39.48 40.79 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 0.33 0.09 -5.13 4.06 -1.98 -1.68 115.95 111.65 1soy h TRP 88 Ca 0.00 -0.02 -0.21 0.00 2.06 0.00 0.00 58.89 60.71 1soy h TRP 88 Cb 0.00 -0.10 0.02 0.00 -1.00 0.00 0.00 29.16 28.08 1soy h TRP 88 CO 0.00 0.36 -0.90 0.22 -3.56 0.00 0.00 178.44 174.57 1soy h ASP 89 N 0.32 0.63 0.05 -3.49 3.58 -1.97 -0.65 116.42 114.89 1soy h ASP 89 Ca 0.07 -0.85 -0.25 0.00 0.42 0.00 0.00 57.03 56.42 1soy h ASP 89 Cb 0.26 -0.20 0.01 0.00 1.72 0.00 0.00 39.33 41.13 1soy h ASP 89 CO 0.01 1.42 -0.96 0.25 -2.88 0.00 0.00 179.24 177.08 1soy h LEU 90 N -0.07 0.83 -1.14 2.28 5.85 -1.12 -1.94 115.31 119.99 1soy h LEU 90 Ca -0.14 -0.63 0.12 0.00 0.84 0.00 0.00 57.88 58.07 1soy h LEU 90 Cb 1.63 -0.25 -0.08 0.00 0.37 0.00 0.00 40.66 42.34 1soy h LEU 90 CO 0.17 1.43 0.60 0.25 -0.34 0.00 0.00 178.44 180.55 1soy h LEU 91 N 0.39 0.81 0.69 2.25 5.85 -1.41 0.11 115.31 124.00 1soy h LEU 91 Ca -0.10 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1soy h LEU 91 Cb 1.60 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 42.49 1soy h LEU 91 CO 0.18 0.44 -0.50 -0.08 -0.34 0.00 0.00 178.44 178.14 1soy h GLU 92 N 0.87 -1.10 -0.90 1.25 4.22 -0.91 -0.80 114.58 117.22 1soy h GLU 92 Ca 0.46 0.08 0.16 0.00 0.08 0.00 0.00 59.36 60.14 1soy h GLU 92 Cb 0.54 0.25 -0.10 0.00 0.50 0.00 0.00 28.75 29.94 1soy h GLU 92 CO -0.22 -0.73 0.49 1.96 -2.18 0.00 0.00 179.01 178.32 1soy h GLN 93 N -1.14 0.65 0.78 1.92 4.20 -0.63 0.24 115.11 121.13 1soy h GLN 93 Ca -0.09 -0.04 -0.04 0.00 0.06 0.00 0.00 58.65 58.54 1soy h GLN 93 Cb 0.94 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 28.58 1soy h GLN 93 CO 0.04 0.43 -0.42 0.00 -0.67 0.00 0.00 178.83 178.22 1soy h ALA 94 N 1.58 -1.12 -0.07 3.87 0.00 -0.80 -1.58 119.26 121.14 1soy h ALA 94 Ca 0.50 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1soy h ALA 94 Cb 0.72 0.48 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1soy h ALA 94 CO -0.37 -1.14 0.03 0.00 0.00 0.00 0.00 179.25 177.78 1soy h ALA 95 N -0.92 0.10 -0.69 0.00 0.00 -0.69 -2.24 119.26 114.82 1soy h ALA 95 Ca -0.10 -0.08 0.15 0.00 0.00 0.00 0.00 54.91 54.88 1soy h ALA 95 Cb 0.86 -0.03 -0.12 0.00 0.00 0.00 0.00 17.79 18.51 1soy h ALA 95 CO 0.15 -0.33 0.03 1.15 0.00 0.00 0.00 179.25 180.25 1soy h THR 96 N -0.02 0.43 -0.01 0.00 2.02 -0.63 0.25 112.91 114.95 1soy h THR 96 Ca 0.03 -0.05 -0.15 0.00 0.77 0.00 0.00 66.41 67.01 1soy h THR 96 Cb 0.14 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 66.82 1soy h THR 96 CO -0.00 0.03 -0.68 0.06 0.37 0.00 0.00 175.52 175.29 1soy h GLN 97 N 0.14 0.08 0.20 6.66 3.07 -1.10 0.26 115.11 124.40 1soy h GLN 97 Ca 0.37 -0.06 -0.32 0.00 0.09 0.00 0.00 58.65 58.74 1soy h GLN 97 Cb 0.64 0.01 0.02 0.00 0.08 0.00 0.00 27.48 28.23 1soy h GLN 97 CO -0.58 0.73 -1.44 1.96 0.09 0.00 0.00 178.83 179.58 1soy h GLN 98 N 0.05 0.41 0.16 0.06 4.20 -1.03 -3.38 115.11 115.59 1soy h GLN 98 Ca -0.01 -0.71 -0.24 0.00 0.06 0.00 0.00 58.65 57.75 1soy h GLN 98 Cb 1.21 0.26 0.03 0.00 0.30 0.00 0.00 27.48 29.28 1soy h GLN 98 CO 0.09 1.33 -1.03 0.00 -0.67 0.00 0.00 178.83 178.55 1soy h ALA 99 N 0.32 -0.09 0.00 3.87 0.00 -0.55 -3.47 119.26 119.33 1soy h ALA 99 Ca -0.23 -0.74 0.00 0.00 0.00 0.00 0.00 54.91 53.94 1soy h ALA 99 Cb 2.09 0.12 0.00 0.00 0.00 0.00 0.00 17.79 20.00 1soy h ALA 99 CO 0.23 0.49 0.00 0.41 0.00 0.00 0.00 179.25 180.39 1soy n GLY 100 N 1.60 1.31 3.51 0.00 0.00 0.07 -4.39 105.19 107.30 1soy n GLY 100 Ca -0.14 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.15 0.99 -0.37 1.61 2.12 -1.19 -4.92 118.70 116.79 1soy s GLU 101 Ca 0.00 0.05 -0.32 0.00 0.36 0.00 0.00 54.97 55.06 1soy s GLU 101 Cb 0.00 0.46 -0.10 0.00 0.26 0.00 0.00 34.13 34.75 1soy s GLU 101 CO 0.00 -0.35 2.25 2.41 -0.54 0.00 0.00 175.26 179.04 1soy n THR 102 N 0.53 0.18 -3.01 -1.70 -1.04 -1.26 -4.15 114.28 103.83 1soy n THR 102 Ca -0.16 -0.36 -0.43 0.00 -2.04 0.00 0.00 64.05 61.07 1soy n THR 102 Cb 0.59 -1.93 -0.06 0.00 -1.82 0.00 0.00 70.33 67.11 1soy n THR 102 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1soy s VAL 103 N 8.22 4.71 -0.63 12.58 1.01 -1.26 -4.99 120.40 140.05 1soy s VAL 103 Ca 1.08 0.37 -0.19 0.00 0.00 0.00 0.00 61.98 63.24 1soy s VAL 103 Cb -0.68 -4.27 0.11 0.00 0.00 0.00 0.00 36.38 31.54 1soy s VAL 103 CO 0.43 -0.65 0.75 -0.44 0.00 0.00 0.00 175.10 175.19 1soy s SER 104 N 2.07 6.23 -0.05 3.32 0.01 -1.26 -4.60 113.70 119.42 1soy s SER 104 Ca 0.28 -1.50 0.06 0.00 1.31 0.00 0.00 55.95 56.10 1soy s SER 104 Cb -0.13 -2.31 -0.24 0.00 0.21 0.00 0.00 66.02 63.55 1soy s SER 104 CO 0.21 -1.11 0.64 -0.26 0.41 0.00 0.00 173.24 173.13 1soy h PHE 105 N 9.13 0.16 -0.01 2.43 0.04 -1.94 -3.48 116.94 123.26 1soy h PHE 105 Ca -0.25 -0.11 0.00 0.00 2.80 0.00 0.00 57.97 60.40 1soy h PHE 105 Cb 1.08 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 39.22 1soy h PHE 105 CO 0.87 1.22 0.00 0.54 -0.60 0.00 0.00 178.31 180.35