#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 3.97 0.06 7.83 3.84 -1.26 -5.04 114.94 124.34 1soy s ASN 2 Ca 0.00 -0.25 -0.28 0.00 0.21 0.00 0.00 52.86 52.54 1soy s ASN 2 Cb 0.00 -1.05 -0.17 0.00 -0.55 0.00 0.00 41.25 39.47 1soy s ASN 2 CO 0.00 0.29 1.57 0.44 -2.79 0.00 0.00 177.10 176.61 1soy h ASP 3 N 5.76 -0.44 -0.06 -4.21 3.32 -1.99 -2.05 116.42 116.75 1soy h ASP 3 Ca -0.40 -0.03 -0.07 0.00 0.02 0.00 0.00 57.03 56.55 1soy h ASP 3 Cb 1.17 0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.82 1soy h ASP 3 CO 0.52 -0.25 -0.15 0.28 -1.72 0.00 0.00 179.24 177.91 1soy h SER 4 N -0.61 0.38 0.51 6.45 0.02 -1.98 0.10 113.55 118.43 1soy h SER 4 Ca -0.05 -0.10 -0.03 0.00 -0.84 0.00 0.00 61.79 60.77 1soy h SER 4 Cb 0.45 -0.10 0.01 0.00 0.14 0.00 0.00 62.40 62.89 1soy h SER 4 CO 0.09 0.57 -0.25 -0.08 -1.14 0.00 0.00 176.83 176.02 1soy h GLU 5 N 0.37 -0.66 -0.57 3.45 4.81 -1.99 -0.74 114.58 119.24 1soy h GLU 5 Ca 0.07 0.05 0.12 0.00 -0.13 0.00 0.00 59.36 59.46 1soy h GLU 5 Cb 0.49 0.15 -0.09 0.00 0.63 0.00 0.00 28.75 29.93 1soy h GLU 5 CO 0.03 -0.43 0.02 0.35 -0.73 0.00 0.00 179.01 178.25 1soy h PHE 6 N -0.70 -0.00 0.24 0.92 3.57 -1.01 -1.65 116.94 118.30 1soy h PHE 6 Ca -0.07 0.04 0.01 0.00 3.53 0.00 0.00 57.97 61.48 1soy h PHE 6 Cb 0.53 0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.33 1soy h PHE 6 CO -0.04 -0.13 -0.32 1.25 -2.23 0.00 0.00 178.31 176.85 1soy h HIS 7 N 0.14 -0.86 0.42 0.41 2.76 -0.68 -0.83 115.15 116.51 1soy h HIS 7 Ca 0.30 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.46 1soy h HIS 7 Cb 0.46 0.34 0.00 0.00 1.55 0.00 0.00 27.41 29.77 1soy h HIS 7 CO -0.33 -0.44 -0.20 0.00 -1.30 0.00 0.00 177.93 175.66 1soy h ARG 8 N -0.61 -0.54 -0.36 5.26 3.08 -1.01 -2.32 114.38 117.87 1soy h ARG 8 Ca 0.00 0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.09 1soy h ARG 8 Cb 0.59 0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.74 1soy h ARG 8 CO -0.11 -0.33 0.24 -0.07 -1.07 0.00 0.00 179.97 178.62 1soy h LEU 9 N -0.62 0.41 -0.70 3.04 3.38 -1.33 -2.12 115.31 117.36 1soy h LEU 9 Ca -0.06 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 57.95 1soy h LEU 9 Cb 0.46 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.06 1soy h LEU 9 CO 0.09 0.30 0.42 0.00 0.09 0.00 0.00 178.44 179.34 1soy h ALA 10 N 1.14 0.94 -0.24 1.53 0.00 -1.16 -0.65 119.26 120.81 1soy h ALA 10 Ca 0.13 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1soy h ALA 10 Cb -0.05 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1soy h ALA 10 CO -0.03 0.14 0.10 0.22 0.00 0.00 0.00 179.25 179.67 1soy h ASP 11 N 0.79 0.34 -0.13 0.00 3.58 -1.15 -1.48 116.42 118.36 1soy h ASP 11 Ca 0.30 -0.17 -0.00 0.00 0.42 0.00 0.00 57.03 57.58 1soy h ASP 11 Cb 0.12 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 1soy h ASP 11 CO -0.15 0.41 0.08 1.56 -2.88 0.00 0.00 179.24 178.26 1soy h GLN 12 N 0.24 0.18 -0.49 0.28 4.20 -1.14 -2.20 115.11 116.18 1soy h GLN 12 Ca 0.08 -0.02 -0.12 0.00 0.06 0.00 0.00 58.65 58.66 1soy h GLN 12 Cb 0.18 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.91 1soy h GLN 12 CO -0.01 0.17 -0.15 1.37 -0.67 0.00 0.00 178.83 179.55 1soy h LEU 13 N 0.14 0.96 -0.23 1.46 8.10 -1.12 -1.43 115.31 123.18 1soy h LEU 13 Ca 0.05 -0.33 0.05 0.00 0.11 0.00 0.00 57.88 57.76 1soy h LEU 13 Cb 0.04 -0.26 -0.07 0.00 -0.44 0.00 0.00 40.66 39.92 1soy h LEU 13 CO -0.01 1.09 -0.45 -0.50 -4.11 0.00 0.00 178.44 174.47 1soy h TRP 14 N 0.84 -1.30 -0.84 0.17 4.06 -1.29 -0.28 115.95 117.31 1soy h TRP 14 Ca 0.12 0.06 0.03 0.00 2.06 0.00 0.00 58.89 61.17 1soy h TRP 14 Cb 0.70 0.60 -0.05 0.00 -1.00 0.00 0.00 29.16 29.41 1soy h TRP 14 CO 0.04 -0.48 0.54 1.25 -3.56 0.00 0.00 178.44 176.24 1soy h LEU 15 N -0.45 0.89 0.38 -4.49 5.85 -1.26 -0.71 115.31 115.52 1soy h LEU 15 Ca 0.09 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 1soy h LEU 15 Cb 0.62 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.44 1soy h LEU 15 CO -0.47 0.61 -0.29 0.74 -0.34 0.00 0.00 178.44 178.70 1soy h THR 16 N 1.05 0.40 -0.12 1.05 2.02 -0.96 -0.75 112.91 115.60 1soy h THR 16 Ca 0.33 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.52 1soy h THR 16 Cb 0.01 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 66.81 1soy h THR 16 CO -0.11 0.00 0.07 0.40 0.37 0.00 0.00 175.52 176.25 1soy h ILE 17 N -0.66 1.02 -0.00 3.11 2.04 -0.93 -1.57 117.51 120.51 1soy h ILE 17 Ca -0.03 -0.05 0.03 0.00 1.00 0.00 0.00 64.86 65.81 1soy h ILE 17 Cb 0.57 0.85 -0.04 0.00 -0.74 0.00 0.00 36.82 37.46 1soy h ILE 17 CO -0.00 0.03 -0.21 -0.08 0.00 0.00 0.00 178.15 177.88 1soy h GLU 18 N 0.15 -0.33 -0.48 2.37 4.81 -1.07 -1.23 114.58 118.81 1soy h GLU 18 Ca 0.05 0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.26 1soy h GLU 18 Cb -0.01 0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.43 1soy h GLU 18 CO -0.02 -0.22 0.16 1.49 -0.73 0.00 0.00 179.01 179.69 1soy h GLU 19 N -0.34 0.73 -0.29 1.92 4.81 -1.12 -0.94 114.58 119.36 1soy h GLU 19 Ca 0.06 -0.15 -0.10 0.00 -0.13 0.00 0.00 59.36 59.04 1soy h GLU 19 Cb 0.42 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1soy h GLU 19 CO -0.20 0.69 -0.22 -0.09 -0.73 0.00 0.00 179.01 178.46 1soy h ARG 20 N 0.63 0.56 0.09 1.92 9.65 -1.16 -1.82 114.38 124.24 1soy h ARG 20 Ca 0.15 -0.21 -0.26 0.00 -1.10 0.00 0.00 59.98 58.57 1soy h ARG 20 Cb 0.26 -0.04 0.01 0.00 -1.39 0.00 0.00 29.97 28.81 1soy h ARG 20 CO -0.01 0.74 -1.14 -0.07 2.80 0.00 0.00 179.97 182.30 1soy h LEU 21 N 0.49 0.52 -1.69 3.80 3.38 -1.18 -3.21 115.31 117.42 1soy h LEU 21 Ca 0.07 -0.49 0.06 0.00 0.09 0.00 0.00 57.88 57.61 1soy h LEU 21 Cb 0.66 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.22 1soy h LEU 21 CO 0.05 1.34 0.31 -0.78 0.09 0.00 0.00 178.44 179.45 1soy h ASP 22 N 0.15 0.33 0.91 -0.43 3.58 -1.04 -1.08 116.42 118.85 1soy h ASP 22 Ca -0.12 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.33 1soy h ASP 22 Cb 1.82 -0.07 0.00 0.00 1.72 0.00 0.00 39.33 42.80 1soy h ASP 22 CO 0.19 0.22 0.00 -0.78 -2.88 0.00 0.00 179.24 175.99 1soy h ASP 23 N 0.38 0.00 -4.14 2.28 3.58 -1.33 -3.47 116.42 113.73 1soy h ASP 23 Ca 0.20 0.00 -0.48 0.00 0.42 0.00 0.00 57.03 57.18 1soy h ASP 23 Cb 0.31 0.00 0.03 0.00 1.72 0.00 0.00 39.33 41.39 1soy h ASP 23 CO -0.05 0.00 0.38 0.86 -2.88 0.00 0.00 179.24 177.55 1soy s TRP 24 N -3.60 3.10 0.33 0.28 -0.00 -0.41 -5.05 118.94 113.59 1soy s TRP 24 Ca 0.02 1.54 -0.11 0.00 -0.00 0.00 0.00 56.10 57.54 1soy s TRP 24 Cb 0.09 -2.98 0.02 0.00 -0.00 0.00 0.00 33.47 30.60 1soy s TRP 24 CO 0.50 -0.79 0.61 0.34 -0.00 0.00 0.00 176.95 177.61 1soy s ASP 25 N -2.47 0.25 0.00 5.86 -1.08 -1.26 -4.83 116.67 113.14 1soy s ASP 25 Ca 0.64 -1.15 0.00 0.00 -0.52 0.00 0.00 52.55 51.52 1soy s ASP 25 Cb -0.14 0.72 0.00 0.00 -1.46 0.00 0.00 42.92 42.04 1soy s ASP 25 CO 0.27 -1.41 0.00 0.61 0.52 0.00 0.00 175.17 175.17 1soy n GLY 26 N -0.50 -0.52 0.10 2.66 0.00 -1.26 -4.88 105.19 100.79 1soy n GLY 26 Ca -0.03 -0.18 -0.15 0.00 0.00 0.00 0.00 46.02 45.66 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 0.26 -3.58 1.61 5.19 -2.04 -3.48 116.42 114.38 1soy h ASP 27 Ca 0.00 -0.42 -0.46 0.00 -0.62 0.00 0.00 57.03 55.53 1soy h ASP 27 Cb 0.00 -0.08 0.09 0.00 0.18 0.00 0.00 39.33 39.52 1soy h ASP 27 CO 0.00 1.36 0.24 -0.44 -3.12 0.00 0.00 179.24 177.28 1soy s SER 28 N -6.73 4.49 0.14 6.45 0.01 -1.26 -5.11 113.70 111.69 1soy s SER 28 Ca -0.09 0.31 0.10 0.00 1.31 0.00 0.00 55.95 57.58 1soy s SER 28 Cb 0.07 -0.83 -0.04 0.00 0.21 0.00 0.00 66.02 65.43 1soy s SER 28 CO 0.83 -1.81 -0.24 -0.62 0.41 0.00 0.00 173.24 171.81 1soy s ASP 29 N -4.60 3.14 -0.30 2.44 2.15 -1.26 -4.86 116.67 113.38 1soy s ASP 29 Ca 0.63 -0.77 -0.08 0.00 0.43 0.00 0.00 52.55 52.76 1soy s ASP 29 Cb -0.09 -0.21 0.14 0.00 -0.30 0.00 0.00 42.92 42.47 1soy s ASP 29 CO 0.46 0.12 0.63 -0.51 -0.17 0.00 0.00 175.17 175.71 1soy s ILE 30 N -1.31 -0.99 -0.02 4.11 -1.16 -1.26 -2.03 121.20 118.54 1soy s ILE 30 Ca 0.14 0.00 0.01 0.00 -0.51 0.00 0.00 60.65 60.30 1soy s ILE 30 Cb -0.09 -0.99 0.01 0.00 0.61 0.00 0.00 42.46 42.00 1soy s ILE 30 CO 0.07 0.00 -0.03 -0.62 -2.81 0.00 0.00 174.94 171.54 1soy s ASP 31 N 2.88 0.61 -0.13 4.50 2.15 -0.32 -4.79 116.67 121.58 1soy s ASP 31 Ca 0.00 -0.08 -0.07 0.00 0.43 0.00 0.00 52.55 52.83 1soy s ASP 31 Cb -0.13 -0.20 -0.04 0.00 -0.30 0.00 0.00 42.92 42.25 1soy s ASP 31 CO -0.19 -0.01 0.13 0.00 -0.17 0.00 0.00 175.17 174.92 1soy s GLU 33 N -0.85 3.26 -0.41 0.00 2.02 0.73 -4.93 118.70 118.51 1soy s GLU 33 Ca 0.14 -0.53 -0.10 0.00 0.02 0.00 0.00 54.97 54.49 1soy s GLU 33 Cb -0.12 -2.76 0.06 0.00 0.10 0.00 0.00 34.13 31.41 1soy s GLU 33 CO 0.03 0.43 0.26 -1.50 0.02 0.00 0.00 175.26 174.50 1soy s ILE 34 N -0.17 4.44 -0.22 -1.63 1.10 -1.26 -0.33 121.20 123.13 1soy s ILE 34 Ca 0.03 -1.21 -0.03 0.00 -0.51 0.00 0.00 60.65 58.93 1soy s ILE 34 Cb -0.13 -3.64 0.07 0.00 0.15 0.00 0.00 42.46 38.91 1soy s ILE 34 CO 0.03 -0.44 0.06 0.21 -2.11 0.00 0.00 174.94 172.69 1soy s ASN 35 N 2.01 3.06 -1.12 4.50 2.47 -0.08 -4.87 114.94 120.92 1soy s ASN 35 Ca 0.03 -0.96 -0.01 0.00 0.42 0.00 0.00 52.86 52.34 1soy s ASN 35 Cb -0.22 -0.56 0.00 0.00 -1.45 0.00 0.00 41.25 39.02 1soy s ASN 35 CO 0.04 -0.34 0.11 0.61 -3.72 0.00 0.00 177.10 173.80 1soy n GLY 36 N 5.08 -0.16 2.34 1.21 0.00 -1.26 -1.71 105.19 110.68 1soy n GLY 36 Ca -0.07 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.08 0.77 3.61 -0.02 0.00 -1.26 -5.03 105.19 102.17 1soy n GLY 37 Ca -0.14 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.53 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 -3.00 4.80 -0.13 1.61 1.01 -0.69 -4.70 120.40 119.29 1soy s VAL 38 Ca 0.00 -0.02 -0.21 0.00 0.00 0.00 0.00 61.98 61.74 1soy s VAL 38 Cb 0.00 -3.19 -0.03 0.00 0.00 0.00 0.00 36.38 33.16 1soy s VAL 38 CO 0.00 0.42 0.63 -0.76 0.00 0.00 0.00 175.10 175.39 1soy s LEU 39 N 0.70 4.23 -0.16 3.92 1.43 0.40 -0.90 118.68 128.31 1soy s LEU 39 Ca 0.04 0.97 -0.01 0.00 -1.03 0.00 0.00 54.13 54.10 1soy s LEU 39 Cb -0.13 -2.93 0.04 0.00 0.03 0.00 0.00 46.19 43.20 1soy s LEU 39 CO 0.02 -0.16 -0.04 -0.89 0.23 0.00 0.00 176.35 175.50 1soy s THR 40 N 1.26 1.00 -0.42 5.49 2.01 0.55 -0.70 115.64 124.83 1soy s THR 40 Ca 0.32 -0.57 -0.19 0.00 0.31 0.00 0.00 61.69 61.56 1soy s THR 40 Cb -0.16 -1.21 0.02 0.00 0.01 0.00 0.00 72.50 71.16 1soy s THR 40 CO 0.13 0.10 0.54 -0.63 -0.69 0.00 0.00 174.62 174.07 1soy s ILE 41 N 1.68 4.96 -0.16 1.82 1.01 -0.34 -0.19 121.20 129.98 1soy s ILE 41 Ca 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 60.65 60.59 1soy s ILE 41 Cb -0.15 -4.10 -0.01 0.00 0.01 0.00 0.00 42.46 38.20 1soy s ILE 41 CO -0.07 -0.47 -0.09 0.42 0.00 0.00 0.00 174.94 174.73 1soy s THR 42 N 2.47 3.28 0.28 2.92 -4.23 -0.78 -1.92 115.64 117.66 1soy s THR 42 Ca 0.18 -0.56 0.12 0.00 -1.18 0.00 0.00 61.69 60.25 1soy s THR 42 Cb -0.16 -2.43 -0.05 0.00 1.34 0.00 0.00 72.50 71.21 1soy s THR 42 CO 0.16 0.49 -0.20 0.72 -0.54 0.00 0.00 174.62 175.25 1soy s PHE 43 N 0.73 2.29 -0.32 3.99 -0.12 -1.23 -1.18 117.98 122.14 1soy s PHE 43 Ca -0.04 -0.33 0.24 0.00 -0.05 0.00 0.00 56.93 56.75 1soy s PHE 43 Cb -0.15 -1.00 1.11 0.00 -0.63 0.00 0.00 43.02 42.35 1soy s PHE 43 CO 0.02 0.71 1.72 1.05 -0.05 0.00 0.00 175.22 178.67 1soy h GLU 44 N 2.30 0.00 0.00 1.99 -0.00 -1.75 -1.57 114.58 115.55 1soy h GLU 44 Ca -0.40 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.96 1soy h GLU 44 Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.01 1soy h GLU 44 CO 0.60 0.00 0.00 0.09 -0.00 0.00 0.00 179.01 179.70 1soy n ASN 45 N -2.31 0.00 -0.32 3.06 3.02 -1.26 -4.91 115.26 112.54 1soy n ASN 45 Ca 0.01 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.81 1soy n ASN 45 Cb 0.16 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.94 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 0.25 0.90 3.53 7.41 0.00 -0.59 -5.06 105.19 111.64 1soy n GLY 46 Ca 0.06 -0.37 -0.09 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.50 -0.08 0.02 1.61 0.01 -1.25 -5.07 113.70 106.44 1soy s SER 47 Ca 0.00 -0.91 -0.24 0.00 1.31 0.00 0.00 55.95 56.11 1soy s SER 47 Cb 0.00 0.56 0.06 0.00 0.21 0.00 0.00 66.02 66.84 1soy s SER 47 CO 0.00 -1.09 0.55 -1.59 0.41 0.00 0.00 173.24 171.52 1soy s LYS 48 N -4.01 1.02 -0.07 12.44 0.00 -1.26 -3.47 119.74 124.40 1soy s LYS 48 Ca 0.21 -0.10 -0.09 0.00 0.00 0.00 0.00 55.97 55.99 1soy s LYS 48 Cb 0.00 0.47 -0.05 0.00 0.00 0.00 0.00 37.83 38.26 1soy s LYS 48 CO 0.07 -0.35 0.24 0.42 0.00 0.00 0.00 175.35 175.73 1soy s ILE 49 N -2.06 5.33 -0.22 3.79 -1.09 -0.81 -4.76 121.20 121.38 1soy s ILE 49 Ca -0.07 0.40 -0.01 0.00 -2.23 0.00 0.00 60.65 58.73 1soy s ILE 49 Cb -0.01 -3.52 0.01 0.00 -1.58 0.00 0.00 42.46 37.37 1soy s ILE 49 CO 0.02 0.57 -0.10 -0.63 -1.23 0.00 0.00 174.94 173.57 1soy s ILE 50 N -1.08 2.75 -0.11 2.92 -1.09 0.97 -1.20 121.20 124.35 1soy s ILE 50 Ca 0.19 -0.84 -0.00 0.00 -2.23 0.00 0.00 60.65 57.77 1soy s ILE 50 Cb -0.14 -2.28 0.02 0.00 -1.58 0.00 0.00 42.46 38.48 1soy s ILE 50 CO 0.09 0.38 -0.09 -0.63 -1.23 0.00 0.00 174.94 173.45 1soy s ILE 51 N 1.36 1.12 0.26 2.92 1.01 0.12 -1.61 121.20 126.38 1soy s ILE 51 Ca 0.03 -0.36 -0.18 0.00 0.00 0.00 0.00 60.65 60.15 1soy s ILE 51 Cb -0.15 -1.11 0.01 0.00 0.01 0.00 0.00 42.46 41.22 1soy s ILE 51 CO -0.07 0.38 0.61 0.21 0.00 0.00 0.00 174.94 176.07 1soy s ASN 52 N 1.58 -0.20 -0.03 3.58 2.47 -1.26 -0.45 114.94 120.63 1soy s ASN 52 Ca 0.03 -0.70 -0.01 0.00 0.42 0.00 0.00 52.86 52.60 1soy s ASN 52 Cb -0.13 0.66 0.03 0.00 -1.45 0.00 0.00 41.25 40.36 1soy s ASN 52 CO -0.08 -1.23 0.06 0.00 -3.72 0.00 0.00 177.10 172.13 1soy s ARG 53 N -3.95 -0.03 -0.35 0.43 1.70 -1.26 -1.71 118.95 113.78 1soy s ARG 53 Ca 0.15 0.27 -0.06 0.00 -0.47 0.00 0.00 55.73 55.62 1soy s ARG 53 Cb -0.03 -0.30 0.05 0.00 -0.57 0.00 0.00 34.95 34.10 1soy s ARG 53 CO 0.06 -0.21 0.12 1.14 -1.08 0.00 0.00 175.30 175.33 1soy s GLN 54 N 1.40 2.52 0.03 3.89 0.00 -0.85 -5.02 119.66 121.62 1soy s GLN 54 Ca -0.05 -1.30 -0.26 0.00 -0.00 0.00 0.00 55.36 53.75 1soy s GLN 54 Cb -0.13 -3.47 -0.17 0.00 0.00 0.00 0.00 33.01 29.24 1soy s GLN 54 CO -0.03 -0.74 1.42 0.93 0.00 0.00 0.00 175.29 176.86 1soy h GLU 55 N 8.19 -0.28 0.00 9.60 5.08 -1.98 -2.69 114.58 132.51 1soy h GLU 55 Ca -0.22 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 1soy h GLU 55 Cb 1.07 0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1soy h GLU 55 CO 0.62 -0.01 0.00 -2.30 -1.00 0.00 0.00 179.01 176.32 1soy n PRO 56 N -5.11 0.03 0.03 2.33 -0.02 -1.26 -0.94 135.00 130.06 1soy n PRO 56 Ca -0.09 0.19 0.06 0.00 -2.02 0.00 0.00 63.50 61.64 1soy n PRO 56 Cb 0.21 -1.55 -0.09 0.00 -0.02 0.00 0.00 33.50 32.06 1soy n PRO 56 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1soy n LEU 57 N -1.60 0.51 -2.71 2.45 4.77 -1.23 -4.96 117.00 114.23 1soy n LEU 57 Ca 0.05 0.21 -0.13 0.00 -0.03 0.00 0.00 56.01 56.10 1soy n LEU 57 Cb 0.24 0.04 0.06 0.00 -2.33 0.00 0.00 43.42 41.44 1soy n LEU 57 CO 0.19 0.02 0.10 1.41 -1.33 0.00 0.00 177.39 177.77 1soy n HIS 58 N -2.61 -1.65 -3.88 -1.77 8.25 -0.12 -4.66 115.22 108.78 1soy n HIS 58 Ca -0.07 0.67 -0.11 0.00 -0.26 0.00 0.00 57.72 57.96 1soy n HIS 58 Cb 0.69 -4.11 -0.10 0.00 1.12 0.00 0.00 29.99 27.58 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 -5.16 0.44 0.12 -0.41 -2.07 -1.15 -4.66 119.66 106.77 1soy s GLN 59 Ca 0.09 -0.39 0.02 0.00 -1.82 0.00 0.00 55.36 53.25 1soy s GLN 59 Cb -0.04 0.18 -0.04 0.00 -1.09 0.00 0.00 33.01 32.03 1soy s GLN 59 CO 0.51 -0.10 0.25 0.08 -1.32 0.00 0.00 175.29 174.72 1soy s VAL 60 N -1.31 5.32 0.16 3.63 1.01 -1.24 -2.01 120.40 125.96 1soy s VAL 60 Ca -0.14 -0.60 0.04 0.00 0.00 0.00 0.00 61.98 61.28 1soy s VAL 60 Cb -0.08 -3.69 -0.04 0.00 0.00 0.00 0.00 36.38 32.58 1soy s VAL 60 CO 0.01 -0.01 0.22 -1.66 0.00 0.00 0.00 175.10 173.66 1soy s TRP 61 N -1.66 3.32 -0.40 5.22 1.48 -0.70 -0.29 118.94 125.91 1soy s TRP 61 Ca 0.35 0.04 0.02 0.00 -1.06 0.00 0.00 56.10 55.45 1soy s TRP 61 Cb -0.12 -1.58 0.12 0.00 -1.16 0.00 0.00 33.47 30.73 1soy s TRP 61 CO 0.28 0.51 0.16 -0.51 -4.06 0.00 0.00 176.95 173.34 1soy s LEU 62 N -3.23 3.49 -0.08 -4.66 1.43 0.49 -4.24 118.68 111.89 1soy s LEU 62 Ca 0.33 -2.36 -0.08 0.00 -1.03 0.00 0.00 54.13 50.99 1soy s LEU 62 Cb -0.10 -1.29 -0.04 0.00 0.03 0.00 0.00 46.19 44.79 1soy s LEU 62 CO 0.26 -0.32 0.20 0.00 0.23 0.00 0.00 176.35 176.72 1soy s ALA 63 N 0.65 3.85 0.00 4.21 0.00 -0.63 -1.84 121.76 127.99 1soy s ALA 63 Ca 0.14 -0.56 0.00 0.00 0.00 0.00 0.00 51.96 51.54 1soy s ALA 63 Cb -0.22 -2.05 0.00 0.00 0.00 0.00 0.00 23.12 20.85 1soy s ALA 63 CO -0.08 0.60 0.00 -2.37 0.00 0.00 0.00 175.76 173.92 1soy n THR 64 N 1.82 0.00 0.09 0.00 5.66 -1.26 -0.02 114.28 120.58 1soy n THR 64 Ca -0.18 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 60.78 1soy n THR 64 Cb 0.54 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 69.30 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 -0.27 0.00 1.09 3.11 -1.88 -3.45 116.57 115.18 1soy h LYS 65 Ca 0.00 0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.86 1soy h LYS 65 Cb 0.00 0.06 0.00 0.00 -1.00 0.00 0.00 32.23 31.29 1soy h LYS 65 CO 0.00 -0.18 -0.59 0.94 -2.81 0.00 0.00 179.45 176.81 1soy n GLN 66 N -3.58 2.39 -2.37 1.90 -0.06 -1.26 -4.93 117.38 109.47 1soy n GLN 66 Ca -0.03 0.00 -0.41 0.00 -2.00 0.00 0.00 57.00 54.56 1soy n GLN 66 Cb 0.11 -0.79 0.01 0.00 -4.06 0.00 0.00 30.24 25.50 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 1.80 5.53 3.57 1.69 0.00 -1.26 -4.91 105.19 111.62 1soy n GLY 67 Ca 0.00 -2.32 -0.35 0.00 0.00 0.00 0.00 46.02 43.35 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 -0.45 0.87 0.08 -0.02 0.00 -1.25 -4.59 107.32 101.96 1soy s GLY 68 Ca 0.45 -2.31 0.07 0.00 0.00 0.00 0.00 44.72 42.92 1soy s GLY 68 CO -0.08 3.10 -0.13 -0.19 0.00 0.00 0.00 173.10 175.80 1soy s TYR 69 N 7.43 2.68 0.45 1.90 2.02 -0.76 -4.87 117.35 126.20 1soy s TYR 69 Ca 0.59 -0.18 -0.08 0.00 -0.37 0.00 0.00 57.07 57.04 1soy s TYR 69 Cb -0.00 -1.44 -0.05 0.00 -0.40 0.00 0.00 41.96 40.07 1soy s TYR 69 CO 0.04 0.38 0.79 -3.38 -1.57 0.00 0.00 175.55 171.81 1soy s HIS 70 N -1.12 3.53 -0.23 2.71 -3.43 -1.26 -0.38 115.29 115.11 1soy s HIS 70 Ca 0.19 0.93 0.02 0.00 -0.80 0.00 0.00 55.06 55.40 1soy s HIS 70 Cb -0.11 -2.38 0.05 0.00 -1.43 0.00 0.00 32.58 28.71 1soy s HIS 70 CO 0.11 -0.22 -0.12 0.12 -2.00 0.00 0.00 174.74 172.62 1soy s PHE 71 N -2.60 2.90 0.07 0.38 5.36 0.60 0.18 117.98 124.87 1soy s PHE 71 Ca 0.49 -1.97 -0.09 0.00 -0.96 0.00 0.00 56.93 54.40 1soy s PHE 71 Cb -0.10 -1.83 0.00 0.00 -0.34 0.00 0.00 43.02 40.74 1soy s PHE 71 CO 0.40 -0.83 0.20 -0.51 -1.46 0.00 0.00 175.22 173.02 1soy s ASP 72 N 1.23 0.07 0.10 6.13 1.01 -0.82 -3.60 116.67 120.79 1soy s ASP 72 Ca -0.04 -0.51 -0.25 0.00 0.71 0.00 0.00 52.55 52.46 1soy s ASP 72 Cb -0.18 0.32 -0.07 0.00 1.01 0.00 0.00 42.92 44.01 1soy s ASP 72 CO -0.08 -0.65 0.76 -0.22 0.21 0.00 0.00 175.17 175.19 1soy s LEU 73 N -2.50 4.51 0.00 1.23 2.96 -1.26 -0.92 118.68 122.71 1soy s LEU 73 Ca 0.00 1.52 0.00 0.00 -0.22 0.00 0.00 54.13 55.43 1soy s LEU 73 Cb 0.02 -3.23 0.00 0.00 0.50 0.00 0.00 46.19 43.48 1soy s LEU 73 CO -0.08 0.11 0.00 0.29 -1.32 0.00 0.00 176.35 175.35 1soy n LYS 74 N 2.25 0.00 0.00 1.98 4.76 0.20 -4.88 118.16 122.46 1soy n LYS 74 Ca -0.04 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.40 1soy n LYS 74 Cb 0.50 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.69 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 4.07 -0.10 1.63 0.72 0.00 -1.26 -4.81 105.19 105.44 1soy n GLY 75 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.10 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 0.00 4.85 -3.81 1.61 2.03 -1.26 -4.89 116.55 115.08 1soy n ASP 76 Ca 0.00 -2.60 -0.21 0.00 0.52 0.00 0.00 54.79 52.50 1soy n ASP 76 Cb 0.00 -0.61 -0.17 0.00 -0.72 0.00 0.00 41.12 39.62 1soy n ASP 76 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1soy s GLU 77 N -2.16 0.59 -0.68 -0.67 0.41 -1.26 -5.07 118.70 109.86 1soy s GLU 77 Ca 0.49 0.05 -0.27 0.00 -0.41 0.00 0.00 54.97 54.83 1soy s GLU 77 Cb 0.34 -0.82 0.03 0.00 -1.78 0.00 0.00 34.13 31.90 1soy s GLU 77 CO 0.19 -0.21 1.23 -1.58 -0.49 0.00 0.00 175.26 174.40 1soy s TRP 78 N 1.50 2.42 0.41 1.61 0.52 -1.26 -0.63 118.94 123.51 1soy s TRP 78 Ca -0.02 0.08 -0.05 0.00 0.02 0.00 0.00 56.10 56.13 1soy s TRP 78 Cb -0.13 -4.56 -0.04 0.00 -1.15 0.00 0.00 33.47 27.59 1soy s TRP 78 CO -0.03 -1.88 0.70 0.96 0.02 0.00 0.00 176.95 176.72 1soy s ILE 79 N 5.35 4.94 -0.33 2.03 -4.36 -0.09 -1.11 121.20 127.63 1soy s ILE 79 Ca 0.37 0.14 -0.28 0.00 -0.26 0.00 0.00 60.65 60.62 1soy s ILE 79 Cb -0.08 -3.82 0.01 0.00 1.25 0.00 0.00 42.46 39.83 1soy s ILE 79 CO 0.18 -0.64 1.01 0.00 0.24 0.00 0.00 174.94 175.73 1soy h ASP 81 N 8.18 0.85 -3.00 0.00 3.58 -0.58 -0.94 116.42 124.51 1soy h ASP 81 Ca -0.21 -0.48 -0.55 0.00 0.42 0.00 0.00 57.03 56.21 1soy h ASP 81 Cb 1.07 -0.24 -0.01 0.00 1.72 0.00 0.00 39.33 41.87 1soy h ASP 81 CO 1.01 1.15 0.76 -0.60 -2.88 0.00 0.00 179.24 178.68 1soy s ARG 82 N -4.35 4.32 0.00 0.28 3.52 -1.26 -3.83 118.95 117.63 1soy s ARG 82 Ca -0.12 1.81 0.00 0.00 -0.13 0.00 0.00 55.73 57.29 1soy s ARG 82 Cb 0.10 -3.56 0.00 0.00 -1.56 0.00 0.00 34.95 29.92 1soy s ARG 82 CO 0.85 -0.51 0.00 0.43 -0.81 0.00 0.00 175.30 175.27 1soy n SER 83 N 5.27 0.00 0.00 -2.12 7.64 -1.26 -4.46 113.62 118.69 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 0.45 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.65 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 0.75 0.00 0.23 0.00 -1.02 -5.13 105.19 100.02 1soy n GLY 84 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.30 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 0.00 -3.64 1.61 -0.58 -0.39 -4.90 120.64 112.74 1soy n GLU 85 Ca 0.00 0.00 -0.14 0.00 -0.42 0.00 0.00 57.16 56.60 1soy n GLU 85 Cb 0.00 0.00 -0.07 0.00 -0.57 0.00 0.00 31.44 30.80 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1soy s THR 86 N 3.66 0.00 0.00 2.62 2.01 -1.26 -3.82 115.64 118.85 1soy s THR 86 Ca 0.00 -0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.00 1soy s THR 86 Cb 0.00 -0.93 0.00 0.00 0.01 0.00 0.00 72.50 71.58 1soy s THR 86 CO 0.00 -0.00 0.00 0.33 -0.69 0.00 0.00 174.62 174.26 1soy n PHE 87 N 2.68 0.00 0.15 4.92 7.35 -0.26 -1.75 117.46 130.55 1soy n PHE 87 Ca -0.14 0.00 0.02 0.00 -0.76 0.00 0.00 57.45 56.57 1soy n PHE 87 Cb 0.55 0.00 0.17 0.00 0.35 0.00 0.00 39.48 40.55 1soy n PHE 87 CO 0.00 0.00 0.00 2.35 -0.76 0.00 0.00 176.76 178.35 1soy h TRP 88 N 0.00 0.00 -0.57 -5.13 2.91 -1.97 -1.62 115.95 109.56 1soy h TRP 88 Ca 0.00 0.00 -0.04 0.00 1.13 0.00 0.00 58.89 59.98 1soy h TRP 88 Cb 0.00 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 28.63 1soy h TRP 88 CO 0.00 0.51 0.19 -0.44 -1.03 0.00 0.00 178.44 177.68 1soy h ASP 89 N 0.00 0.82 -0.07 2.65 5.19 -1.99 0.45 116.42 123.48 1soy h ASP 89 Ca -0.01 -0.20 -0.20 0.00 -0.62 0.00 0.00 57.03 56.00 1soy h ASP 89 Cb 1.17 -0.22 0.01 0.00 0.18 0.00 0.00 39.33 40.48 1soy h ASP 89 CO 0.07 0.80 -0.75 0.25 -3.12 0.00 0.00 179.24 176.48 1soy h LEU 90 N 0.80 0.78 -1.46 1.55 5.85 -1.10 -2.07 115.31 119.66 1soy h LEU 90 Ca 0.19 -0.69 0.13 0.00 0.84 0.00 0.00 57.88 58.34 1soy h LEU 90 Cb 0.26 -0.23 -0.05 0.00 0.37 0.00 0.00 40.66 41.00 1soy h LEU 90 CO -0.01 1.35 0.51 0.25 -0.34 0.00 0.00 178.44 180.20 1soy h LEU 91 N 0.27 0.51 0.32 2.25 5.85 -1.29 0.84 115.31 124.06 1soy h LEU 91 Ca -0.08 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.65 1soy h LEU 91 Cb 1.41 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.36 1soy h LEU 91 CO 0.15 0.28 -0.16 -0.08 -0.34 0.00 0.00 178.44 178.30 1soy h GLU 92 N 0.56 -0.42 -0.50 1.25 4.22 0.00 -0.85 114.58 118.84 1soy h GLU 92 Ca 0.37 0.03 0.06 0.00 0.08 0.00 0.00 59.36 59.90 1soy h GLU 92 Cb 0.67 0.10 -0.05 0.00 0.50 0.00 0.00 28.75 29.96 1soy h GLU 92 CO -0.14 -0.22 0.20 0.37 -2.18 0.00 0.00 179.01 177.05 1soy h GLN 93 N -0.53 0.39 0.07 1.92 4.15 -0.56 0.37 115.11 120.93 1soy h GLN 93 Ca -0.04 -0.02 0.02 0.00 0.77 0.00 0.00 58.65 59.37 1soy h GLN 93 Cb 0.39 -0.09 -0.05 0.00 0.21 0.00 0.00 27.48 27.95 1soy h GLN 93 CO 0.07 0.26 -0.45 0.00 -1.93 0.00 0.00 178.83 176.78 1soy h ALA 94 N 1.31 -0.79 -0.53 3.38 0.00 -0.90 0.49 119.26 122.21 1soy h ALA 94 Ca 0.23 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 1soy h ALA 94 Cb 0.21 0.78 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 1soy h ALA 94 CO -0.21 -1.02 0.13 0.00 0.00 0.00 0.00 179.25 178.15 1soy h ALA 95 N -0.23 0.70 -0.26 0.00 0.00 -0.89 -2.18 119.26 116.41 1soy h ALA 95 Ca 0.02 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 54.74 1soy h ALA 95 Cb 0.70 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.26 1soy h ALA 95 CO -0.29 0.40 0.09 1.15 0.00 0.00 0.00 179.25 180.60 1soy h THR 96 N 0.74 0.93 0.00 0.00 2.02 -0.19 0.20 112.91 116.61 1soy h THR 96 Ca 0.17 -0.07 -0.09 0.00 0.77 0.00 0.00 66.41 67.19 1soy h THR 96 Cb 0.34 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.45 1soy h THR 96 CO 0.00 0.04 -0.43 0.06 0.37 0.00 0.00 175.52 175.56 1soy h GLN 97 N 0.20 0.00 0.16 6.66 3.07 -0.82 0.19 115.11 124.57 1soy h GLN 97 Ca 0.11 0.00 -0.30 0.00 0.09 0.00 0.00 58.65 58.55 1soy h GLN 97 Cb 0.08 0.00 0.01 0.00 0.08 0.00 0.00 27.48 27.65 1soy h GLN 97 CO -0.12 0.43 -1.43 1.96 0.09 0.00 0.00 178.83 179.76 1soy h GLN 98 N 0.00 0.33 0.08 0.06 1.08 -1.14 -3.38 115.11 112.15 1soy h GLN 98 Ca -0.00 -0.57 -0.30 0.00 -1.45 0.00 0.00 58.65 56.33 1soy h GLN 98 Cb 0.85 0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 28.47 1soy h GLN 98 CO 0.06 1.24 -1.59 0.00 -0.95 0.00 0.00 178.83 177.58 1soy h ALA 99 N 0.43 0.42 0.00 3.87 0.00 -0.57 -3.46 119.26 119.94 1soy h ALA 99 Ca -0.21 -1.22 0.00 0.00 0.00 0.00 0.00 54.91 53.48 1soy h ALA 99 Cb 2.04 0.35 0.00 0.00 0.00 0.00 0.00 17.79 20.18 1soy h ALA 99 CO 0.20 1.28 0.00 0.41 0.00 0.00 0.00 179.25 181.14 1soy n GLY 100 N 1.66 0.90 3.40 0.00 0.00 0.67 -4.90 105.19 106.92 1soy n GLY 100 Ca -0.17 -0.39 -0.12 0.00 0.00 0.00 0.00 46.02 45.34 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 -1.01 1.18 -0.33 1.61 -1.05 -1.20 -5.06 118.70 112.84 1soy s GLU 101 Ca 0.00 -0.43 -0.29 0.00 -0.15 0.00 0.00 54.97 54.10 1soy s GLU 101 Cb 0.00 0.54 -0.00 0.00 -0.44 0.00 0.00 34.13 34.23 1soy s GLU 101 CO 0.00 -0.49 1.43 0.99 0.95 0.00 0.00 175.26 178.14 1soy s THR 102 N -3.37 3.93 -0.45 1.83 2.01 -1.26 -4.16 115.64 114.17 1soy s THR 102 Ca -0.00 1.01 -0.09 0.00 0.31 0.00 0.00 61.69 62.92 1soy s THR 102 Cb -0.00 -4.07 0.11 0.00 0.01 0.00 0.00 72.50 68.54 1soy s THR 102 CO -0.09 -0.56 0.31 -0.69 -0.69 0.00 0.00 174.62 172.90 1soy s VAL 103 N 5.09 4.15 0.02 3.82 1.01 -1.26 -5.01 120.40 128.22 1soy s VAL 103 Ca 0.62 -1.68 0.00 0.00 0.00 0.00 0.00 61.98 60.92 1soy s VAL 103 Cb -0.17 -3.68 -0.02 0.00 0.00 0.00 0.00 36.38 32.51 1soy s VAL 103 CO 0.29 -0.68 -0.03 -0.94 0.00 0.00 0.00 175.10 173.73 1soy s SER 104 N 2.44 0.27 -0.04 3.32 1.04 -1.26 -4.40 113.70 115.07 1soy s SER 104 Ca 0.05 -0.50 0.14 0.00 0.48 0.00 0.00 55.95 56.12 1soy s SER 104 Cb -0.25 0.10 -0.21 0.00 0.10 0.00 0.00 66.02 65.75 1soy s SER 104 CO -0.00 -0.29 0.27 0.33 0.98 0.00 0.00 173.24 174.52 1soy n PHE 105 N 1.61 0.00 1.61 5.02 -0.00 -1.26 -5.16 117.46 119.28 1soy n PHE 105 Ca -0.24 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.36 1soy n PHE 105 Cb 0.55 -0.40 0.62 0.00 -0.00 0.00 0.00 39.48 40.25 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30