#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy n ASN 2 N 0.00 0.00 -0.16 7.83 3.02 -1.26 -3.94 115.26 120.74 1soy n ASN 2 Ca 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 54.58 54.51 1soy n ASN 2 Cb 0.00 -0.18 0.05 0.00 -0.61 0.00 0.00 39.78 39.04 1soy n ASN 2 CO 0.00 0.00 0.00 0.44 -2.62 0.00 0.00 177.26 175.08 1soy h ASP 3 N 0.00 0.33 -0.93 6.41 5.19 -1.95 -1.96 116.42 123.51 1soy h ASP 3 Ca 0.00 0.03 0.01 0.00 -0.62 0.00 0.00 57.03 56.45 1soy h ASP 3 Cb 0.00 -0.02 -0.05 0.00 0.18 0.00 0.00 39.33 39.44 1soy h ASP 3 CO 0.00 0.23 0.61 0.28 -3.12 0.00 0.00 179.24 177.24 1soy h SER 4 N 0.47 1.07 0.64 6.45 0.02 -1.88 0.15 113.55 120.47 1soy h SER 4 Ca 0.23 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.11 1soy h SER 4 Cb 0.16 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 62.44 1soy h SER 4 CO -0.17 0.78 -0.31 -0.08 -1.14 0.00 0.00 176.83 175.91 1soy h GLU 5 N 1.26 -0.83 0.00 3.45 4.81 -1.61 -1.99 114.58 119.66 1soy h GLU 5 Ca 0.34 0.06 -0.04 0.00 -0.13 0.00 0.00 59.36 59.59 1soy h GLU 5 Cb -0.14 0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.42 1soy h GLU 5 CO -0.07 -0.52 -0.17 0.74 -0.73 0.00 0.00 179.01 178.25 1soy h PHE 6 N -1.00 0.00 -0.57 0.92 -1.00 -1.28 0.58 116.94 114.60 1soy h PHE 6 Ca -0.09 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.67 1soy h PHE 6 Cb 0.70 0.00 -0.03 0.00 3.61 0.00 0.00 35.95 40.23 1soy h PHE 6 CO -0.01 0.17 0.26 1.25 -1.61 0.00 0.00 178.31 178.38 1soy h HIS 7 N 0.00 0.83 -0.06 -0.55 -0.00 -0.68 0.19 115.15 114.89 1soy h HIS 7 Ca -0.00 -0.05 -0.11 0.00 -0.00 0.00 0.00 60.37 60.22 1soy h HIS 7 Cb 0.50 -0.26 0.01 0.00 -0.00 0.00 0.00 27.41 27.66 1soy h HIS 7 CO 0.00 0.65 -0.37 -0.09 -0.00 0.00 0.00 177.93 178.11 1soy h ARG 8 N 0.77 0.36 -0.53 5.26 9.65 -0.62 -2.30 114.38 126.97 1soy h ARG 8 Ca 0.19 -0.31 0.01 0.00 -1.10 0.00 0.00 59.98 58.78 1soy h ARG 8 Cb 0.14 0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 28.76 1soy h ARG 8 CO -0.02 0.96 0.35 -0.07 2.80 0.00 0.00 179.97 183.98 1soy h LEU 9 N -0.14 0.59 -0.96 3.80 3.38 -0.96 -1.95 115.31 119.08 1soy h LEU 9 Ca -0.03 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 57.97 1soy h LEU 9 Cb 1.04 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.59 1soy h LEU 9 CO 0.08 0.43 0.62 0.00 0.09 0.00 0.00 178.44 179.65 1soy h ALA 10 N 1.20 1.27 -0.88 1.53 0.00 -0.67 -1.51 119.26 120.22 1soy h ALA 10 Ca 0.20 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1soy h ALA 10 Cb -0.06 -0.33 -0.05 0.00 0.00 0.00 0.00 17.79 17.34 1soy h ALA 10 CO -0.05 0.49 0.58 0.22 0.00 0.00 0.00 179.25 180.48 1soy h ASP 11 N 1.19 0.93 -0.17 0.00 1.82 -0.97 0.29 116.42 119.52 1soy h ASP 11 Ca 0.39 -0.01 -0.01 0.00 -0.39 0.00 0.00 57.03 57.01 1soy h ASP 11 Cb 0.03 -0.21 -0.01 0.00 0.68 0.00 0.00 39.33 39.82 1soy h ASP 11 CO -0.13 0.63 0.07 1.56 -1.61 0.00 0.00 179.24 179.76 1soy h GLN 12 N 1.07 0.25 0.01 0.28 1.08 -0.60 -1.48 115.11 115.72 1soy h GLN 12 Ca 0.35 -0.04 -0.00 0.00 -1.45 0.00 0.00 58.65 57.51 1soy h GLN 12 Cb 0.06 -0.04 0.00 0.00 -0.05 0.00 0.00 27.48 27.45 1soy h GLN 12 CO -0.11 0.32 -0.00 -0.07 -0.95 0.00 0.00 178.83 178.02 1soy h LEU 13 N 0.12 -0.01 -0.28 1.46 3.38 -1.00 -1.61 115.31 117.37 1soy h LEU 13 Ca 0.06 -0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.03 1soy h LEU 13 Cb 0.16 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.85 1soy h LEU 13 CO -0.01 0.03 -0.46 -0.50 0.09 0.00 0.00 178.44 177.60 1soy h TRP 14 N -0.04 -1.40 0.25 1.13 -0.00 -0.43 -0.54 115.95 114.92 1soy h TRP 14 Ca -0.00 0.06 0.01 0.00 -0.00 0.00 0.00 58.89 58.96 1soy h TRP 14 Cb 0.04 0.65 -0.04 0.00 -0.00 0.00 0.00 29.16 29.81 1soy h TRP 14 CO -0.07 -0.42 -0.44 1.25 -0.00 0.00 0.00 178.44 178.76 1soy h LEU 15 N -0.37 -1.27 -0.56 -4.49 5.85 -1.30 -2.11 115.31 111.06 1soy h LEU 15 Ca 0.05 0.13 -0.00 0.00 0.84 0.00 0.00 57.88 58.89 1soy h LEU 15 Cb 0.51 0.45 -0.03 0.00 0.37 0.00 0.00 40.66 41.97 1soy h LEU 15 CO -0.46 -0.54 0.33 0.74 -0.34 0.00 0.00 178.44 178.17 1soy h THR 16 N -0.77 1.17 0.00 1.05 2.02 -0.91 0.62 112.91 116.10 1soy h THR 16 Ca -0.01 -0.38 -0.19 0.00 0.77 0.00 0.00 66.41 66.60 1soy h THR 16 Cb 0.74 0.41 -0.03 0.00 -1.74 0.00 0.00 68.15 67.53 1soy h THR 16 CO -0.18 0.17 -1.04 0.40 0.37 0.00 0.00 175.52 175.24 1soy h ILE 17 N 0.75 1.12 -0.01 3.11 2.04 -1.18 -1.59 117.51 121.75 1soy h ILE 17 Ca 0.20 -2.72 0.01 0.00 1.00 0.00 0.00 64.86 63.35 1soy h ILE 17 Cb -0.01 2.52 -0.01 0.00 -0.74 0.00 0.00 36.82 38.58 1soy h ILE 17 CO -0.04 0.64 -0.02 -0.08 0.00 0.00 0.00 178.15 178.65 1soy h GLU 18 N 0.00 -0.03 -0.24 2.37 4.81 -1.09 -2.02 114.58 118.38 1soy h GLU 18 Ca -0.08 0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.21 1soy h GLU 18 Cb 1.67 0.01 -0.07 0.00 0.63 0.00 0.00 28.75 30.99 1soy h GLU 18 CO 0.09 -0.02 -0.22 0.93 -0.73 0.00 0.00 179.01 179.05 1soy h GLU 19 N -0.03 -0.22 -0.36 1.92 5.08 -0.85 0.19 114.58 120.31 1soy h GLU 19 Ca 0.01 0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.36 1soy h GLU 19 Cb 0.05 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 1soy h GLU 19 CO -0.03 -0.15 0.12 -0.09 -1.00 0.00 0.00 179.01 177.86 1soy h ARG 20 N -0.23 0.55 -0.06 2.33 9.65 -1.20 -1.13 114.38 124.29 1soy h ARG 20 Ca 0.13 -0.12 -0.00 0.00 -1.10 0.00 0.00 59.98 58.89 1soy h ARG 20 Cb 0.44 -0.08 -0.00 0.00 -1.39 0.00 0.00 29.97 28.93 1soy h ARG 20 CO -0.37 0.57 0.02 -0.07 2.80 0.00 0.00 179.97 182.92 1soy h LEU 21 N 0.43 0.09 -1.25 3.80 3.38 -1.32 -2.82 115.31 117.62 1soy h LEU 21 Ca 0.12 -0.20 0.05 0.00 0.09 0.00 0.00 57.88 57.94 1soy h LEU 21 Cb 0.25 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.92 1soy h LEU 21 CO -0.00 0.26 0.53 -0.78 0.09 0.00 0.00 178.44 178.54 1soy h ASP 22 N -0.09 0.83 -0.52 -0.43 3.58 -0.94 -2.41 116.42 116.44 1soy h ASP 22 Ca 0.02 -0.00 -0.24 0.00 0.42 0.00 0.00 57.03 57.22 1soy h ASP 22 Cb 0.21 -0.18 -0.14 0.00 1.72 0.00 0.00 39.33 40.93 1soy h ASP 22 CO -0.00 0.55 0.31 -0.67 -2.88 0.00 0.00 179.24 176.55 1soy n ASP 23 N -4.46 3.46 0.12 2.28 2.03 -0.43 -4.56 116.55 114.99 1soy n ASP 23 Ca 0.11 -2.84 -0.05 0.00 0.52 0.00 0.00 54.79 52.53 1soy n ASP 23 Cb 0.15 -0.68 -0.02 0.00 -0.72 0.00 0.00 41.12 39.85 1soy n ASP 23 CO 0.00 0.00 0.00 -0.25 -1.92 0.00 0.00 177.20 175.03 1soy h TRP 24 N 0.85 -0.30 0.00 -0.67 7.01 -1.17 -3.48 115.95 118.19 1soy h TRP 24 Ca 0.30 -0.01 0.00 0.00 2.11 0.00 0.00 58.89 61.29 1soy h TRP 24 Cb 1.93 0.10 0.00 0.00 -2.10 0.00 0.00 29.16 29.09 1soy h TRP 24 CO 0.85 -0.18 0.00 -3.47 -2.79 0.00 0.00 178.44 172.85 1soy n ASP 25 N -3.09 0.00 0.00 2.65 2.03 -1.26 -4.99 116.55 111.88 1soy n ASP 25 Ca -0.04 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.27 1soy n ASP 25 Cb 0.13 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.53 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1soy n GLY 26 N -1.68 0.22 0.08 0.27 0.00 -1.26 -4.62 105.19 98.20 1soy n GLY 26 Ca 0.00 -1.65 -0.04 0.00 0.00 0.00 0.00 46.02 44.33 1soy n GLY 26 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1soy h ASP 27 N 0.00 0.00 -4.32 1.61 5.19 -2.06 -3.47 116.42 113.36 1soy h ASP 27 Ca 0.00 0.00 -0.46 0.00 -0.62 0.00 0.00 57.03 55.95 1soy h ASP 27 Cb 0.00 0.00 0.13 0.00 0.18 0.00 0.00 39.33 39.64 1soy h ASP 27 CO 0.00 0.85 0.35 -0.94 -3.12 0.00 0.00 179.24 176.39 1soy s SER 28 N -6.60 3.72 0.12 6.45 1.04 -1.26 -5.12 113.70 112.05 1soy s SER 28 Ca 0.02 0.78 0.04 0.00 0.48 0.00 0.00 55.95 57.26 1soy s SER 28 Cb 0.09 -1.23 -0.04 0.00 0.10 0.00 0.00 66.02 64.95 1soy s SER 28 CO 0.80 -2.40 -0.10 -0.62 0.98 0.00 0.00 173.24 171.90 1soy s ASP 29 N -4.36 1.62 -0.29 7.02 -1.08 -1.26 -4.92 116.67 113.40 1soy s ASP 29 Ca 0.65 -0.91 -0.12 0.00 -0.52 0.00 0.00 52.55 51.65 1soy s ASP 29 Cb -0.11 0.00 0.11 0.00 -1.46 0.00 0.00 42.92 41.46 1soy s ASP 29 CO 0.52 -0.30 0.65 -0.51 0.52 0.00 0.00 175.17 176.05 1soy s ILE 30 N -2.89 -0.66 -0.37 4.11 2.07 -1.26 -2.32 121.20 119.88 1soy s ILE 30 Ca 0.11 0.01 -0.00 0.00 -1.41 0.00 0.00 60.65 59.35 1soy s ILE 30 Cb -0.00 -0.98 0.10 0.00 0.13 0.00 0.00 42.46 41.70 1soy s ILE 30 CO 0.00 0.00 0.12 -0.62 -1.91 0.00 0.00 174.94 172.53 1soy s ASP 31 N 2.47 5.03 -0.02 4.50 2.15 0.75 -4.95 116.67 126.60 1soy s ASP 31 Ca -0.07 -1.96 -0.20 0.00 0.43 0.00 0.00 52.55 50.75 1soy s ASP 31 Cb -0.10 -1.74 -0.05 0.00 -0.30 0.00 0.00 42.92 40.73 1soy s ASP 31 CO -0.19 -0.45 0.58 0.00 -0.17 0.00 0.00 175.17 174.94 1soy s GLU 33 N -0.11 1.65 -0.35 0.00 2.02 0.32 -4.99 118.70 117.24 1soy s GLU 33 Ca 0.30 -0.40 -0.09 0.00 0.02 0.00 0.00 54.97 54.81 1soy s GLU 33 Cb -0.18 -1.37 0.03 0.00 0.10 0.00 0.00 34.13 32.71 1soy s GLU 33 CO 0.16 0.03 0.16 -1.50 0.02 0.00 0.00 175.26 174.13 1soy s ILE 34 N 0.66 4.25 0.47 -1.63 1.10 -1.26 -1.24 121.20 123.56 1soy s ILE 34 Ca -0.14 -0.92 0.02 0.00 -0.51 0.00 0.00 60.65 59.10 1soy s ILE 34 Cb -0.16 -3.36 0.02 0.00 0.15 0.00 0.00 42.46 39.11 1soy s ILE 34 CO 0.04 -0.18 0.17 0.59 -2.11 0.00 0.00 174.94 173.45 1soy n ASN 35 N 4.92 2.91 -4.56 4.50 3.02 0.32 -5.01 115.26 121.37 1soy n ASN 35 Ca -0.12 -2.82 -0.32 0.00 -0.03 0.00 0.00 54.58 51.28 1soy n ASN 35 Cb 0.46 0.15 -0.04 0.00 -0.61 0.00 0.00 39.78 39.74 1soy n ASN 35 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 1soy s GLY 36 N -3.68 0.39 0.00 7.41 0.00 -1.26 -1.54 107.32 108.65 1soy s GLY 36 Ca 0.13 -1.43 0.00 0.00 0.00 0.00 0.00 44.72 43.42 1soy s GLY 36 CO 0.08 3.30 0.00 0.61 0.00 0.00 0.00 173.10 177.09 1soy n GLY 37 N 6.52 0.63 2.80 0.20 0.00 -1.26 -5.04 105.19 109.03 1soy n GLY 37 Ca 0.32 -0.11 -0.19 0.00 0.00 0.00 0.00 46.02 46.04 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 0.24 -0.20 1.61 1.01 -0.59 -3.28 120.40 117.19 1soy s VAL 38 Ca 0.00 0.11 -0.07 0.00 0.00 0.00 0.00 61.98 62.02 1soy s VAL 38 Cb 0.00 -0.37 -0.03 0.00 0.00 0.00 0.00 36.38 35.98 1soy s VAL 38 CO 0.00 0.19 0.05 -0.76 0.00 0.00 0.00 175.10 174.58 1soy s LEU 39 N 1.41 3.58 -0.13 3.92 1.43 -0.37 -0.52 118.68 127.99 1soy s LEU 39 Ca -0.04 -0.07 0.00 0.00 -1.03 0.00 0.00 54.13 52.99 1soy s LEU 39 Cb -0.13 -1.92 0.02 0.00 0.03 0.00 0.00 46.19 44.19 1soy s LEU 39 CO -0.03 0.09 -0.12 0.42 0.23 0.00 0.00 176.35 176.95 1soy s THR 40 N 0.86 1.34 -0.13 5.49 -4.23 -0.37 -0.54 115.64 118.06 1soy s THR 40 Ca 0.03 -0.49 0.02 0.00 -1.18 0.00 0.00 61.69 60.07 1soy s THR 40 Cb -0.14 -1.28 0.00 0.00 1.34 0.00 0.00 72.50 72.42 1soy s THR 40 CO 0.02 0.42 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.68 1soy s ILE 41 N 1.51 2.21 -0.06 2.99 1.09 -0.24 -0.52 121.20 128.19 1soy s ILE 41 Ca 0.03 -0.94 0.02 0.00 -1.10 0.00 0.00 60.65 58.67 1soy s ILE 41 Cb -0.13 -1.89 0.01 0.00 -1.06 0.00 0.00 42.46 39.40 1soy s ILE 41 CO -0.09 0.54 -0.11 0.42 -0.10 0.00 0.00 174.94 175.61 1soy s THR 42 N 0.70 1.01 0.44 2.92 -4.23 -0.32 -0.68 115.64 115.48 1soy s THR 42 Ca -0.09 -0.41 0.05 0.00 -1.18 0.00 0.00 61.69 60.06 1soy s THR 42 Cb -0.16 -0.94 -0.06 0.00 1.34 0.00 0.00 72.50 72.68 1soy s THR 42 CO 0.01 0.33 0.01 0.72 -0.54 0.00 0.00 174.62 175.14 1soy s PHE 43 N 0.66 2.34 0.44 3.99 -0.71 -1.02 -0.18 117.98 123.50 1soy s PHE 43 Ca -0.13 -0.75 0.29 0.00 -1.04 0.00 0.00 56.93 55.30 1soy s PHE 43 Cb -0.15 -1.73 1.56 0.00 -1.21 0.00 0.00 43.02 41.49 1soy s PHE 43 CO 0.03 0.39 2.11 1.05 -1.34 0.00 0.00 175.22 177.46 1soy h GLU 44 N 1.66 0.00 0.00 1.99 -0.00 -1.79 -1.36 114.58 115.08 1soy h GLU 44 Ca -0.44 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.92 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 0.79 0.09 0.00 -0.91 -0.00 0.00 0.00 179.01 178.98 1soy h ASN 45 N 0.00 0.00 -1.12 3.06 4.21 -1.92 -3.46 115.58 116.35 1soy h ASN 45 Ca -0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 1soy h ASN 45 Cb 0.27 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.47 1soy h ASN 45 CO 0.01 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.76 1soy n GLY 46 N -0.43 0.78 3.38 2.83 0.00 -0.51 -5.09 105.19 106.14 1soy n GLY 46 Ca -0.00 -0.50 -0.21 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.76 2.94 -0.12 1.61 0.01 -1.23 -5.01 113.70 109.14 1soy s SER 47 Ca 0.00 -0.98 -0.15 0.00 1.31 0.00 0.00 55.95 56.13 1soy s SER 47 Cb 0.00 -0.20 0.04 0.00 0.21 0.00 0.00 66.02 66.07 1soy s SER 47 CO 0.00 -0.06 0.40 -1.59 0.41 0.00 0.00 173.24 172.40 1soy s LYS 48 N -3.38 0.54 -0.13 12.44 -2.85 -1.26 -2.43 119.74 122.66 1soy s LYS 48 Ca 0.23 0.41 -0.03 0.00 -1.00 0.00 0.00 55.97 55.59 1soy s LYS 48 Cb -0.03 0.26 -0.03 0.00 -2.06 0.00 0.00 37.83 35.96 1soy s LYS 48 CO 0.09 -0.09 -0.04 0.42 0.10 0.00 0.00 175.35 175.83 1soy s ILE 49 N -0.13 3.89 -0.15 3.79 -1.09 0.14 -4.51 121.20 123.14 1soy s ILE 49 Ca -0.03 -0.37 0.00 0.00 -2.23 0.00 0.00 60.65 58.02 1soy s ILE 49 Cb -0.03 -2.67 0.02 0.00 -1.58 0.00 0.00 42.46 38.20 1soy s ILE 49 CO 0.02 0.52 -0.13 -0.51 -1.23 0.00 0.00 174.94 173.61 1soy s ILE 50 N 0.03 1.52 -0.39 2.92 1.10 0.32 -1.07 121.20 125.63 1soy s ILE 50 Ca 0.00 -0.61 0.02 0.00 -0.51 0.00 0.00 60.65 59.55 1soy s ILE 50 Cb -0.13 -1.44 0.11 0.00 0.15 0.00 0.00 42.46 41.15 1soy s ILE 50 CO 0.03 0.44 0.14 -0.63 -2.11 0.00 0.00 174.94 172.80 1soy s ILE 51 N 1.51 1.84 0.17 2.00 1.01 0.30 -2.08 121.20 125.95 1soy s ILE 51 Ca 0.05 -2.36 -0.05 0.00 0.00 0.00 0.00 60.65 58.28 1soy s ILE 51 Cb -0.13 -2.33 -0.06 0.00 0.01 0.00 0.00 42.46 39.95 1soy s ILE 51 CO -0.10 -0.72 0.42 0.20 0.00 0.00 0.00 174.94 174.74 1soy s ASN 52 N 0.72 6.50 -0.16 3.58 -0.87 -1.26 -1.24 114.94 122.21 1soy s ASN 52 Ca 0.13 0.63 -0.18 0.00 -1.57 0.00 0.00 52.86 51.88 1soy s ASN 52 Cb -0.21 -2.11 0.05 0.00 -0.02 0.00 0.00 41.25 38.96 1soy s ASN 52 CO -0.09 0.01 0.48 -0.60 -2.57 0.00 0.00 177.10 174.33 1soy s ARG 53 N -2.81 0.61 -0.13 -0.60 3.00 -1.20 -2.29 118.95 115.53 1soy s ARG 53 Ca 0.42 0.56 -0.01 0.00 -1.00 0.00 0.00 55.73 55.70 1soy s ARG 53 Cb -0.12 0.29 -0.02 0.00 0.00 0.00 0.00 34.95 35.10 1soy s ARG 53 CO 0.25 -0.10 -0.09 1.14 0.00 0.00 0.00 175.30 176.51 1soy s GLN 54 N 0.01 3.36 0.02 5.12 0.00 -1.26 -4.92 119.66 121.99 1soy s GLN 54 Ca -0.02 -0.60 -0.23 0.00 -0.00 0.00 0.00 55.36 54.51 1soy s GLN 54 Cb -0.03 -2.72 -0.17 0.00 0.00 0.00 0.00 33.01 30.09 1soy s GLN 54 CO 0.02 0.32 1.41 0.93 0.00 0.00 0.00 175.29 177.96 1soy h GLU 55 N 6.41 0.12 0.00 9.60 5.08 -1.91 -3.43 114.58 130.44 1soy h GLU 55 Ca -0.32 -0.04 -0.10 0.00 -1.00 0.00 0.00 59.36 57.89 1soy h GLU 55 Cb 1.19 -0.01 0.04 0.00 0.50 0.00 0.00 28.75 30.48 1soy h GLU 55 CO 0.58 0.45 0.08 -0.35 -1.00 0.00 0.00 179.01 178.76 1soy n PRO 56 N -4.83 -0.63 0.00 2.33 -0.04 -1.26 -4.21 135.00 126.36 1soy n PRO 56 Ca -0.07 -0.47 0.00 0.00 -0.04 0.00 0.00 63.50 62.92 1soy n PRO 56 Cb 0.22 -0.34 0.00 0.00 -0.04 0.00 0.00 33.50 33.34 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 0.00 0.00 -0.38 1.53 4.77 -1.26 -4.30 117.00 117.36 1soy n LEU 57 Ca 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.02 1soy n LEU 57 Cb 0.14 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.23 1soy n LEU 57 CO 0.10 0.00 0.00 1.41 -1.33 0.00 0.00 177.39 177.57 1soy n HIS 58 N 0.00 0.00 -3.79 -1.77 8.25 -1.26 -5.11 115.22 111.54 1soy n HIS 58 Ca 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.36 1soy n HIS 58 Cb 0.00 -0.75 -0.06 0.00 1.12 0.00 0.00 29.99 30.30 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 -1.51 1.06 0.17 -0.41 1.03 -1.26 -4.87 119.66 113.87 1soy s GLN 59 Ca 0.00 -0.91 0.10 0.00 0.04 0.00 0.00 55.36 54.58 1soy s GLN 59 Cb 0.00 0.42 -0.04 0.00 0.03 0.00 0.00 33.01 33.41 1soy s GLN 59 CO 0.00 -0.40 -0.21 0.08 -2.54 0.00 0.00 175.29 172.23 1soy s VAL 60 N -3.87 2.01 0.31 3.63 1.01 -1.16 -4.28 120.40 118.05 1soy s VAL 60 Ca 0.08 -1.94 -0.08 0.00 0.00 0.00 0.00 61.98 60.04 1soy s VAL 60 Cb 0.03 -1.93 -0.06 0.00 0.00 0.00 0.00 36.38 34.42 1soy s VAL 60 CO -0.08 -0.22 0.62 0.86 0.00 0.00 0.00 175.10 176.28 1soy s TRP 61 N -1.85 3.46 -0.26 5.22 -0.11 -0.97 -0.59 118.94 123.85 1soy s TRP 61 Ca 0.17 0.81 -0.01 0.00 1.22 0.00 0.00 56.10 58.29 1soy s TRP 61 Cb -0.07 -2.24 0.13 0.00 -1.50 0.00 0.00 33.47 29.79 1soy s TRP 61 CO 0.08 0.11 0.30 -1.17 -4.62 0.00 0.00 176.95 171.64 1soy s LEU 62 N -3.48 -0.30 -0.04 5.86 1.98 0.22 -4.37 118.68 118.54 1soy s LEU 62 Ca 0.47 -0.46 0.05 0.00 -2.89 0.00 0.00 54.13 51.30 1soy s LEU 62 Cb -0.11 0.61 -0.01 0.00 0.66 0.00 0.00 46.19 47.34 1soy s LEU 62 CO 0.28 -0.36 -0.20 0.00 -1.89 0.00 0.00 176.35 174.18 1soy s ALA 63 N 2.39 1.74 0.00 5.97 0.00 -0.88 -1.60 121.76 129.38 1soy s ALA 63 Ca 0.09 -0.83 0.00 0.00 0.00 0.00 0.00 51.96 51.23 1soy s ALA 63 Cb -0.14 -0.54 0.00 0.00 0.00 0.00 0.00 23.12 22.43 1soy s ALA 63 CO -0.25 0.34 0.00 -2.37 0.00 0.00 0.00 175.76 173.48 1soy n THR 64 N 2.99 0.00 0.00 0.00 5.66 -1.26 -0.52 114.28 121.15 1soy n THR 64 Ca -0.17 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.83 1soy n THR 64 Cb 0.53 -0.12 0.00 0.00 -1.55 0.00 0.00 70.33 69.18 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1soy n LYS 65 N -0.92 0.00 0.00 1.09 0.00 -1.26 -4.87 118.16 112.20 1soy n LYS 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.31 1soy n LYS 65 Cb 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 35.03 34.75 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 -0.39 2.39 -2.57 1.64 7.27 -1.26 -4.88 117.38 119.58 1soy n GLN 66 Ca 0.00 0.00 -0.43 0.00 0.07 0.00 0.00 57.00 56.64 1soy n GLN 66 Cb 0.00 -0.79 0.01 0.00 2.41 0.00 0.00 30.24 31.87 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 1.76 4.73 3.56 1.69 0.00 -1.26 -4.93 105.19 110.73 1soy n GLY 67 Ca 0.00 -2.24 -0.39 0.00 0.00 0.00 0.00 46.02 43.39 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 0.43 0.90 0.11 -0.02 0.00 -1.26 -4.63 107.32 102.85 1soy s GLY 68 Ca 0.38 -1.69 0.08 0.00 0.00 0.00 0.00 44.72 43.48 1soy s GLY 68 CO 0.03 2.83 -0.19 -0.19 0.00 0.00 0.00 173.10 175.58 1soy s TYR 69 N 6.19 1.66 0.34 1.90 2.02 -0.63 -4.89 117.35 123.95 1soy s TYR 69 Ca 0.46 -0.45 -0.02 0.00 -0.37 0.00 0.00 57.07 56.69 1soy s TYR 69 Cb -0.05 -0.89 -0.04 0.00 -0.40 0.00 0.00 41.96 40.58 1soy s TYR 69 CO 0.03 0.20 0.58 -3.38 -1.57 0.00 0.00 175.55 171.41 1soy s HIS 70 N -1.46 3.50 0.02 2.71 -3.43 -1.26 -0.61 115.29 114.75 1soy s HIS 70 Ca 0.07 0.51 0.04 0.00 -0.80 0.00 0.00 55.06 54.89 1soy s HIS 70 Cb -0.09 -2.02 -0.02 0.00 -1.43 0.00 0.00 32.58 29.03 1soy s HIS 70 CO 0.04 0.08 -0.14 -0.59 -2.00 0.00 0.00 174.74 172.14 1soy s PHE 71 N -2.30 1.20 0.15 0.38 -0.71 0.25 -0.85 117.98 116.11 1soy s PHE 71 Ca 0.42 -0.30 0.08 0.00 -1.04 0.00 0.00 56.93 56.10 1soy s PHE 71 Cb -0.10 -0.74 -0.04 0.00 -1.21 0.00 0.00 43.02 40.93 1soy s PHE 71 CO 0.35 0.01 -0.19 -0.51 -1.34 0.00 0.00 175.22 173.55 1soy s ASP 72 N -0.79 2.66 0.07 1.98 1.01 -0.56 -2.99 116.67 118.05 1soy s ASP 72 Ca 0.03 -0.83 -0.22 0.00 0.71 0.00 0.00 52.55 52.24 1soy s ASP 72 Cb -0.07 -0.15 -0.06 0.00 1.01 0.00 0.00 42.92 43.65 1soy s ASP 72 CO 0.00 -0.02 0.66 -0.22 0.21 0.00 0.00 175.17 175.81 1soy s LEU 73 N -2.54 4.50 0.00 1.23 2.96 -1.26 -0.41 118.68 123.16 1soy s LEU 73 Ca 0.14 1.36 0.00 0.00 -0.22 0.00 0.00 54.13 55.41 1soy s LEU 73 Cb -0.06 -3.06 0.00 0.00 0.50 0.00 0.00 46.19 43.56 1soy s LEU 73 CO 0.06 0.16 0.00 0.29 -1.32 0.00 0.00 176.35 175.54 1soy n LYS 74 N 2.19 0.00 0.00 1.98 4.76 -0.34 -4.90 118.16 121.85 1soy n LYS 74 Ca -0.07 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.37 1soy n LYS 74 Cb 0.50 -0.18 0.00 0.00 -1.84 0.00 0.00 35.03 33.51 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 2.24 -0.65 2.08 0.72 0.00 -1.26 -4.92 105.19 103.39 1soy n GLY 75 Ca 0.00 0.16 -0.27 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.55 5.67 -3.64 1.61 8.00 -1.26 -4.95 116.55 120.43 1soy n ASP 76 Ca 0.00 -3.76 -0.08 0.00 0.71 0.00 0.00 54.79 51.66 1soy n ASP 76 Cb 0.00 -0.53 -0.07 0.00 -0.02 0.00 0.00 41.12 40.50 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 -3.66 0.46 -0.08 -1.24 2.56 -1.26 -5.15 118.70 110.33 1soy s GLU 77 Ca 0.55 0.59 -0.05 0.00 0.00 0.00 0.00 54.97 56.07 1soy s GLU 77 Cb 0.44 0.20 -0.04 0.00 2.00 0.00 0.00 34.13 36.73 1soy s GLU 77 CO 0.02 -0.06 0.12 -1.58 -0.56 0.00 0.00 175.26 173.20 1soy s TRP 78 N 0.45 3.48 0.26 5.30 0.52 -1.26 -1.20 118.94 126.48 1soy s TRP 78 Ca 0.01 0.41 0.07 0.00 0.02 0.00 0.00 56.10 56.61 1soy s TRP 78 Cb -0.05 -1.87 -0.03 0.00 -1.15 0.00 0.00 33.47 30.36 1soy s TRP 78 CO -0.08 0.66 0.23 0.96 0.02 0.00 0.00 176.95 178.73 1soy s ILE 79 N -1.07 4.44 0.05 2.03 -4.36 0.45 -0.76 121.20 121.99 1soy s ILE 79 Ca 0.17 -1.35 -0.27 0.00 -0.26 0.00 0.00 60.65 58.95 1soy s ILE 79 Cb -0.12 -3.43 -0.05 0.00 1.25 0.00 0.00 42.46 40.11 1soy s ILE 79 CO 0.07 -0.33 0.85 0.00 0.24 0.00 0.00 174.94 175.78 1soy h ASP 81 N 5.89 0.73 -1.98 0.00 3.58 -1.35 -1.82 116.42 121.46 1soy h ASP 81 Ca -0.43 -0.26 -0.50 0.00 0.42 0.00 0.00 57.03 56.25 1soy h ASP 81 Cb 1.21 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 42.04 1soy h ASP 81 CO 0.72 0.80 1.42 -0.60 -2.88 0.00 0.00 179.24 178.71 1soy s ARG 82 N -5.18 2.60 0.00 0.28 6.06 -1.26 -3.22 118.95 118.23 1soy s ARG 82 Ca -0.13 0.99 0.00 0.00 -2.50 0.00 0.00 55.73 54.09 1soy s ARG 82 Cb 0.11 -4.41 0.00 0.00 0.06 0.00 0.00 34.95 30.71 1soy s ARG 82 CO 0.79 -2.73 0.00 0.43 -2.50 0.00 0.00 175.30 171.29 1soy n SER 83 N 13.22 0.00 0.00 -2.12 7.64 -1.26 -4.43 113.62 126.67 1soy n SER 83 Ca 0.25 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.13 1soy n SER 83 Cb 0.52 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.72 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 0.81 0.00 0.23 0.00 -1.07 -5.11 105.19 100.04 1soy n GLY 84 Ca 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.40 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 2.33 -3.73 1.61 1.02 -0.71 -4.87 120.64 116.30 1soy n GLU 85 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1soy n GLU 85 Cb 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 31.44 31.29 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1soy s THR 86 N 3.44 -0.07 0.00 2.62 2.01 -1.26 -3.14 115.64 119.24 1soy s THR 86 Ca 0.00 0.17 0.00 0.00 0.31 0.00 0.00 61.69 62.17 1soy s THR 86 Cb 0.00 -0.36 0.00 0.00 0.01 0.00 0.00 72.50 72.15 1soy s THR 86 CO 0.00 0.07 0.41 0.33 -0.69 0.00 0.00 174.62 174.73 1soy n PHE 87 N 4.32 0.00 0.02 4.92 7.35 0.06 -1.65 117.46 132.48 1soy n PHE 87 Ca -0.24 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.42 1soy n PHE 87 Cb 0.52 0.00 0.22 0.00 0.35 0.00 0.00 39.48 40.57 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 0.52 -0.25 -5.13 4.06 -1.98 -1.88 115.95 111.28 1soy h TRP 88 Ca 0.00 -0.10 0.00 0.00 2.06 0.00 0.00 58.89 60.85 1soy h TRP 88 Cb 0.00 -0.13 -0.01 0.00 -1.00 0.00 0.00 29.16 28.02 1soy h TRP 88 CO 0.00 0.66 0.17 0.22 -3.56 0.00 0.00 178.44 175.93 1soy h ASP 89 N 0.41 0.29 -0.33 -3.49 3.58 -1.96 0.22 116.42 115.14 1soy h ASP 89 Ca 0.06 -0.01 -0.14 0.00 0.42 0.00 0.00 57.03 57.37 1soy h ASP 89 Cb 0.63 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.61 1soy h ASP 89 CO 0.04 0.21 -0.33 0.25 -2.88 0.00 0.00 179.24 176.53 1soy h LEU 90 N 0.34 0.87 -0.78 2.28 5.85 -1.04 -1.85 115.31 120.98 1soy h LEU 90 Ca 0.09 -0.47 0.16 0.00 0.84 0.00 0.00 57.88 58.50 1soy h LEU 90 Cb -0.04 -0.24 -0.10 0.00 0.37 0.00 0.00 40.66 40.65 1soy h LEU 90 CO -0.02 1.16 0.30 0.25 -0.34 0.00 0.00 178.44 179.79 1soy h LEU 91 N 0.59 0.25 0.01 2.25 5.85 -1.31 -1.01 115.31 121.95 1soy h LEU 91 Ca 0.05 0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.90 1soy h LEU 91 Cb 0.92 0.11 -0.00 0.00 0.37 0.00 0.00 40.66 42.05 1soy h LEU 91 CO 0.08 0.07 -0.02 -0.08 -0.34 0.00 0.00 178.44 178.15 1soy h GLU 92 N 0.42 -0.05 -0.63 1.25 4.22 -0.23 -0.25 114.58 119.31 1soy h GLU 92 Ca 0.44 0.00 0.10 0.00 0.08 0.00 0.00 59.36 59.98 1soy h GLU 92 Cb 0.71 0.01 -0.08 0.00 0.50 0.00 0.00 28.75 29.89 1soy h GLU 92 CO -0.44 -0.03 0.23 1.96 -2.18 0.00 0.00 179.01 178.55 1soy h GLN 93 N -0.05 0.39 -0.46 1.92 4.20 -0.80 0.27 115.11 120.58 1soy h GLN 93 Ca 0.01 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 1soy h GLN 93 Cb 0.05 -0.09 -0.02 0.00 0.30 0.00 0.00 27.48 27.72 1soy h GLN 93 CO -0.02 0.26 0.21 0.00 -0.67 0.00 0.00 178.83 178.61 1soy h ALA 94 N 1.44 0.60 -0.14 3.87 0.00 -1.06 -1.77 119.26 122.20 1soy h ALA 94 Ca 0.32 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 55.02 1soy h ALA 94 Cb 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1soy h ALA 94 CO -0.33 0.18 -0.26 0.00 0.00 0.00 0.00 179.25 178.84 1soy h ALA 95 N 1.05 0.22 -0.32 0.00 0.00 -0.60 -2.46 119.26 117.15 1soy h ALA 95 Ca 0.16 -0.39 0.07 0.00 0.00 0.00 0.00 54.91 54.75 1soy h ALA 95 Cb 0.15 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1soy h ALA 95 CO -0.02 0.21 0.22 1.15 0.00 0.00 0.00 179.25 180.81 1soy h THR 96 N 0.03 0.89 0.00 0.00 2.02 -0.52 0.52 112.91 115.85 1soy h THR 96 Ca 0.01 -0.03 0.00 0.00 0.77 0.00 0.00 66.41 67.15 1soy h THR 96 Cb 0.84 0.78 0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1soy h THR 96 CO 0.06 0.02 0.00 1.67 0.37 0.00 0.00 175.52 177.64 1soy n GLN 97 N -4.46 0.00 0.06 6.66 0.00 -0.67 -1.80 117.38 117.16 1soy n GLN 97 Ca 0.04 0.38 0.09 0.00 -0.00 0.00 0.00 57.00 57.52 1soy n GLN 97 Cb 0.32 -1.29 0.40 0.00 0.00 0.00 0.00 30.24 29.67 1soy n GLN 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1soy n GLN 98 N -1.65 0.09 -0.09 3.69 10.64 -0.93 -2.20 117.38 126.94 1soy n GLN 98 Ca 0.00 0.32 -0.22 0.00 -1.83 0.00 0.00 57.00 55.27 1soy n GLN 98 Cb 0.00 -1.67 -0.12 0.00 -0.86 0.00 0.00 30.24 27.59 1soy n GLN 98 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1soy n ALA 99 N -1.63 0.83 0.00 2.61 0.00 0.15 -4.83 120.51 117.64 1soy n ALA 99 Ca 0.03 -0.54 0.00 0.00 0.00 0.00 0.00 53.44 52.93 1soy n ALA 99 Cb 0.21 -0.55 0.00 0.00 0.00 0.00 0.00 19.45 19.11 1soy n ALA 99 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1soy n GLY 100 N 1.53 0.98 3.67 0.00 0.00 -0.75 -5.04 105.19 105.58 1soy n GLY 100 Ca -0.33 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.47 1.35 -0.07 1.61 -1.05 -1.09 -4.99 118.70 113.99 1soy s GLU 101 Ca 0.00 -0.66 -0.30 0.00 -0.15 0.00 0.00 54.97 53.86 1soy s GLU 101 Cb 0.00 0.51 -0.04 0.00 -0.44 0.00 0.00 34.13 34.16 1soy s GLU 101 CO 0.00 -0.61 1.45 0.99 0.95 0.00 0.00 175.26 178.04 1soy s THR 102 N -3.58 3.85 -0.26 1.83 2.01 -1.26 -4.12 115.64 114.10 1soy s THR 102 Ca 0.08 1.10 -0.12 0.00 0.31 0.00 0.00 61.69 63.06 1soy s THR 102 Cb -0.03 -3.71 -0.05 0.00 0.01 0.00 0.00 72.50 68.73 1soy s THR 102 CO -0.02 -0.07 0.24 -0.69 -0.69 0.00 0.00 174.62 173.40 1soy s VAL 103 N 3.34 5.28 0.02 3.82 1.01 -1.26 -5.01 120.40 127.59 1soy s VAL 103 Ca 0.64 0.30 -0.30 0.00 0.00 0.00 0.00 61.98 62.62 1soy s VAL 103 Cb -0.29 -3.58 -0.07 0.00 0.00 0.00 0.00 36.38 32.45 1soy s VAL 103 CO 0.24 0.25 1.56 -0.44 0.00 0.00 0.00 175.10 176.71 1soy s SER 104 N 1.54 6.70 0.19 3.32 0.01 -1.26 -4.88 113.70 119.32 1soy s SER 104 Ca 0.10 2.30 0.00 0.00 1.31 0.00 0.00 55.95 59.66 1soy s SER 104 Cb -0.15 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.52 1soy s SER 104 CO 0.09 -0.84 0.00 2.22 0.41 0.00 0.00 173.24 175.13 1soy n PHE 105 N 5.83 -1.73 0.83 2.43 -1.74 -1.26 -3.43 117.46 118.38 1soy n PHE 105 Ca 0.15 0.32 0.10 0.00 -0.56 0.00 0.00 57.45 57.46 1soy n PHE 105 Cb 0.42 0.66 0.08 0.00 1.52 0.00 0.00 39.48 42.16 1soy n PHE 105 CO 0.00 0.00 0.00 -2.13 -0.56 0.00 0.00 176.76 174.07