#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 5.68 0.15 7.83 3.02 -1.26 -4.82 115.26 125.86 1soy n ASN 2 Ca 0.00 -3.76 -0.12 0.00 -0.03 0.00 0.00 54.58 50.67 1soy n ASN 2 Cb 0.00 -0.58 -0.07 0.00 -0.61 0.00 0.00 39.78 38.52 1soy n ASN 2 CO 0.00 0.00 0.00 -2.24 -2.62 0.00 0.00 177.26 172.40 1soy h ASP 3 N 2.37 -0.37 -0.51 6.41 2.03 -1.99 -1.70 116.42 122.66 1soy h ASP 3 Ca 0.42 -0.17 0.01 0.00 -0.73 0.00 0.00 57.03 56.56 1soy h ASP 3 Cb 1.04 0.10 -0.03 0.00 -0.83 0.00 0.00 39.33 39.61 1soy h ASP 3 CO 1.02 0.07 0.33 0.28 -1.03 0.00 0.00 179.24 179.90 1soy h SER 4 N -0.92 0.55 0.18 4.15 0.02 -1.97 -2.27 113.55 113.28 1soy h SER 4 Ca -0.04 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.90 1soy h SER 4 Cb 0.52 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.91 1soy h SER 4 CO 0.07 0.39 -0.35 -0.33 -1.14 0.00 0.00 176.83 175.47 1soy h GLU 5 N 0.66 -0.55 0.00 3.45 4.39 -1.91 -1.48 114.58 119.14 1soy h GLU 5 Ca 0.20 0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.92 1soy h GLU 5 Cb -0.04 0.13 -0.00 0.00 -0.10 0.00 0.00 28.75 28.74 1soy h GLU 5 CO -0.06 -0.37 -0.08 0.74 -1.16 0.00 0.00 179.01 178.08 1soy h PHE 6 N -0.57 0.00 0.24 4.33 -1.00 -1.32 -1.32 116.94 117.30 1soy h PHE 6 Ca -0.02 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.75 1soy h PHE 6 Cb 0.54 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.11 1soy h PHE 6 CO -0.33 0.08 -0.12 1.25 -1.61 0.00 0.00 178.31 177.58 1soy h HIS 7 N 0.00 -0.30 -0.36 -0.55 2.76 -1.00 -1.67 115.15 114.02 1soy h HIS 7 Ca -0.00 -0.01 -0.15 0.00 -2.20 0.00 0.00 60.37 58.01 1soy h HIS 7 Cb 0.17 0.10 -0.01 0.00 1.55 0.00 0.00 27.41 29.22 1soy h HIS 7 CO 0.00 -0.13 -0.38 0.00 -1.30 0.00 0.00 177.93 176.12 1soy h ARG 8 N -0.41 0.87 -0.85 5.26 3.08 -1.00 -2.24 114.38 119.10 1soy h ARG 8 Ca -0.03 -0.45 0.04 0.00 0.07 0.00 0.00 59.98 59.60 1soy h ARG 8 Cb 0.31 0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.32 1soy h ARG 8 CO 0.06 1.10 0.55 -0.07 -1.07 0.00 0.00 179.97 180.53 1soy h LEU 9 N 0.72 0.90 -0.34 3.04 3.38 -1.31 -1.99 115.31 119.71 1soy h LEU 9 Ca 0.06 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 1soy h LEU 9 Cb 0.96 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.49 1soy h LEU 9 CO 0.09 0.62 0.14 0.00 0.09 0.00 0.00 178.44 179.38 1soy h ALA 10 N 1.36 0.43 0.21 1.53 0.00 -1.16 -2.19 119.26 119.44 1soy h ALA 10 Ca 0.34 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 55.14 1soy h ALA 10 Cb 0.02 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 1soy h ALA 10 CO -0.12 0.02 -0.41 0.22 0.00 0.00 0.00 179.25 178.96 1soy h ASP 11 N 0.40 -1.19 -0.51 0.00 3.58 -1.14 -1.92 116.42 115.64 1soy h ASP 11 Ca 0.11 0.12 -0.06 0.00 0.42 0.00 0.00 57.03 57.63 1soy h ASP 11 Cb 0.17 0.43 -0.03 0.00 1.72 0.00 0.00 39.33 41.62 1soy h ASP 11 CO -0.01 -0.51 0.12 0.06 -2.88 0.00 0.00 179.24 176.02 1soy h GLN 12 N -0.71 0.88 -0.44 0.28 3.07 -1.35 -2.40 115.11 114.44 1soy h GLN 12 Ca 0.00 -0.19 -0.05 0.00 0.09 0.00 0.00 58.65 58.50 1soy h GLN 12 Cb 0.70 -0.13 -0.02 0.00 0.08 0.00 0.00 27.48 28.11 1soy h GLN 12 CO -0.18 0.80 0.08 1.37 0.09 0.00 0.00 178.83 180.98 1soy h LEU 13 N 0.84 0.70 -0.33 0.06 8.10 -1.35 -2.27 115.31 121.07 1soy h LEU 13 Ca 0.18 -0.25 0.07 0.00 0.11 0.00 0.00 57.88 57.98 1soy h LEU 13 Cb 0.33 -0.19 -0.07 0.00 -0.44 0.00 0.00 40.66 40.30 1soy h LEU 13 CO 0.00 0.78 -0.12 -0.50 -4.11 0.00 0.00 178.44 174.49 1soy h TRP 14 N 0.60 -0.28 -0.20 0.17 6.55 -1.09 0.14 115.95 121.84 1soy h TRP 14 Ca 0.14 0.03 0.01 0.00 0.95 0.00 0.00 58.89 60.02 1soy h TRP 14 Cb 0.37 0.18 -0.02 0.00 -0.86 0.00 0.00 29.16 28.83 1soy h TRP 14 CO 0.03 -0.19 0.10 -0.07 -1.05 0.00 0.00 178.44 177.25 1soy h LEU 15 N -0.06 0.14 -0.25 -4.49 3.38 -1.40 -2.20 115.31 110.43 1soy h LEU 15 Ca 0.16 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.10 1soy h LEU 15 Cb 0.31 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 1soy h LEU 15 CO -0.37 0.11 -0.02 0.74 0.09 0.00 0.00 178.44 179.00 1soy h THR 16 N 0.21 1.27 -0.47 0.22 2.02 -1.07 -0.64 112.91 114.45 1soy h THR 16 Ca 0.08 -0.96 0.03 0.00 0.77 0.00 0.00 66.41 66.34 1soy h THR 16 Cb 0.02 1.40 -0.04 0.00 -1.74 0.00 0.00 68.15 67.79 1soy h THR 16 CO -0.06 0.30 0.26 0.40 0.37 0.00 0.00 175.52 176.79 1soy h ILE 17 N 0.21 1.00 -0.22 3.11 2.04 -0.76 -1.33 117.51 121.56 1soy h ILE 17 Ca 0.07 -0.17 0.01 0.00 1.00 0.00 0.00 64.86 65.77 1soy h ILE 17 Cb 0.45 0.45 -0.02 0.00 -0.74 0.00 0.00 36.82 36.96 1soy h ILE 17 CO 0.02 0.09 0.10 -0.08 0.00 0.00 0.00 178.15 178.28 1soy h GLU 18 N 0.51 0.21 -0.55 2.37 4.81 -1.24 -2.45 114.58 118.23 1soy h GLU 18 Ca 0.20 -0.01 0.03 0.00 -0.13 0.00 0.00 59.36 59.44 1soy h GLU 18 Cb 0.07 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 29.37 1soy h GLU 18 CO -0.12 0.14 0.33 1.49 -0.73 0.00 0.00 179.01 180.12 1soy h GLU 19 N 0.22 0.63 -0.15 1.92 4.81 -0.89 0.16 114.58 121.28 1soy h GLU 19 Ca 0.09 -0.04 0.05 0.00 -0.13 0.00 0.00 59.36 59.33 1soy h GLU 19 Cb 0.03 -0.14 -0.05 0.00 0.63 0.00 0.00 28.75 29.21 1soy h GLU 19 CO -0.07 0.42 -0.19 -0.09 -0.73 0.00 0.00 179.01 178.35 1soy h ARG 20 N 0.65 -0.23 0.05 1.92 1.12 -1.09 -1.61 114.38 115.20 1soy h ARG 20 Ca 0.23 0.02 -0.00 0.00 -1.11 0.00 0.00 59.98 59.11 1soy h ARG 20 Cb 0.04 0.05 0.00 0.00 -0.01 0.00 0.00 29.97 30.05 1soy h ARG 20 CO -0.11 -0.15 -0.03 -0.07 -3.11 0.00 0.00 179.97 176.51 1soy h LEU 21 N -0.23 -0.06 -0.67 3.80 3.38 -1.12 -3.08 115.31 117.33 1soy h LEU 21 Ca 0.11 -0.45 -0.03 0.00 0.09 0.00 0.00 57.88 57.60 1soy h LEU 21 Cb 0.39 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 1soy h LEU 21 CO -0.29 0.43 0.29 -0.78 0.09 0.00 0.00 178.44 178.18 1soy h ASP 22 N -0.57 0.90 0.97 -0.43 3.58 -0.71 -3.04 116.42 117.13 1soy h ASP 22 Ca -0.01 -0.16 -0.09 0.00 0.42 0.00 0.00 57.03 57.20 1soy h ASP 22 Cb 0.50 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 41.31 1soy h ASP 22 CO 0.01 0.81 -0.43 -0.78 -2.88 0.00 0.00 179.24 175.97 1soy h ASP 23 N 0.94 0.00 -3.59 2.28 3.58 -1.41 -3.44 116.42 114.78 1soy h ASP 23 Ca 0.22 0.00 -0.52 0.00 0.42 0.00 0.00 57.03 57.16 1soy h ASP 23 Cb 0.17 0.00 0.02 0.00 1.72 0.00 0.00 39.33 41.25 1soy h ASP 23 CO -0.02 0.43 0.55 0.86 -2.88 0.00 0.00 179.24 178.18 1soy s TRP 24 N -3.45 3.41 0.03 0.28 -0.11 -1.15 -5.04 118.94 112.91 1soy s TRP 24 Ca 0.01 1.47 0.01 0.00 1.22 0.00 0.00 56.10 58.80 1soy s TRP 24 Cb 0.10 -3.44 -0.02 0.00 -1.50 0.00 0.00 33.47 28.61 1soy s TRP 24 CO 0.70 -1.17 -0.04 0.34 -4.62 0.00 0.00 176.95 172.16 1soy s ASP 25 N -0.15 0.41 0.00 5.86 2.15 -1.26 -4.92 116.67 118.76 1soy s ASP 25 Ca 0.51 -0.53 0.00 0.00 0.43 0.00 0.00 52.55 52.96 1soy s ASP 25 Cb -0.33 0.09 0.00 0.00 -0.30 0.00 0.00 42.92 42.37 1soy s ASP 25 CO 0.39 -0.28 0.00 0.61 -0.17 0.00 0.00 175.17 175.72 1soy n GLY 26 N 1.53 1.89 0.10 2.66 0.00 -1.26 -4.99 105.19 105.12 1soy n GLY 26 Ca -0.23 0.28 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 1soy n GLY 26 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1soy n ASP 27 N 0.00 1.03 -4.97 1.61 2.03 -1.26 -4.96 116.55 110.03 1soy n ASP 27 Ca 0.00 0.30 -0.21 0.00 0.52 0.00 0.00 54.79 55.40 1soy n ASP 27 Cb 0.00 -0.07 0.02 0.00 -0.72 0.00 0.00 41.12 40.34 1soy n ASP 27 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 1soy s SER 28 N -6.20 5.66 0.40 1.67 1.04 -1.26 -5.14 113.70 109.88 1soy s SER 28 Ca -0.10 0.03 0.05 0.00 0.48 0.00 0.00 55.95 56.41 1soy s SER 28 Cb 0.07 -1.18 -0.02 0.00 0.10 0.00 0.00 66.02 65.00 1soy s SER 28 CO 0.81 -0.80 0.16 -0.62 0.98 0.00 0.00 173.24 173.77 1soy s ASP 29 N -4.29 2.63 -0.24 7.02 -1.08 -1.26 -4.84 116.67 114.60 1soy s ASP 29 Ca 0.51 -1.72 -0.17 0.00 -0.52 0.00 0.00 52.55 50.66 1soy s ASP 29 Cb -0.10 0.56 0.07 0.00 -1.46 0.00 0.00 42.92 41.99 1soy s ASP 29 CO 0.36 -0.98 0.61 -0.51 0.52 0.00 0.00 175.17 175.17 1soy s ILE 30 N -3.24 -0.00 -0.23 4.11 1.10 -1.26 -3.23 121.20 118.45 1soy s ILE 30 Ca 0.26 0.02 -0.04 0.00 -0.51 0.00 0.00 60.65 60.38 1soy s ILE 30 Cb 0.02 -0.87 0.10 0.00 0.15 0.00 0.00 42.46 41.86 1soy s ILE 30 CO 0.17 0.01 0.20 -0.62 -2.11 0.00 0.00 174.94 172.59 1soy s ASP 31 N 1.07 1.94 -0.07 4.50 2.15 0.08 -5.01 116.67 121.33 1soy s ASP 31 Ca -0.06 -0.55 -0.19 0.00 0.43 0.00 0.00 52.55 52.18 1soy s ASP 31 Cb -0.05 0.18 -0.05 0.00 -0.30 0.00 0.00 42.92 42.70 1soy s ASP 31 CO -0.10 -0.36 0.52 0.00 -0.17 0.00 0.00 175.17 175.06 1soy s GLU 33 N 0.20 3.61 -0.29 0.00 2.12 0.11 -4.94 118.70 119.51 1soy s GLU 33 Ca 0.28 -0.45 0.01 0.00 0.36 0.00 0.00 54.97 55.16 1soy s GLU 33 Cb -0.16 -2.96 0.06 0.00 0.26 0.00 0.00 34.13 31.32 1soy s GLU 33 CO 0.13 0.35 -0.04 -1.50 -0.54 0.00 0.00 175.26 173.66 1soy s ILE 34 N 0.11 2.61 -0.95 -3.70 1.10 -1.26 -1.04 121.20 118.07 1soy s ILE 34 Ca 0.01 -1.57 -0.03 0.00 -0.51 0.00 0.00 60.65 58.55 1soy s ILE 34 Cb -0.13 -2.55 0.24 0.00 0.15 0.00 0.00 42.46 40.17 1soy s ILE 34 CO 0.02 -0.12 0.88 -3.20 -2.11 0.00 0.00 174.94 170.41 1soy n ASN 35 N 4.52 4.56 0.00 4.50 4.05 -0.04 -4.97 115.26 127.88 1soy n ASN 35 Ca -0.12 -3.14 0.00 0.00 0.45 0.00 0.00 54.58 51.77 1soy n ASN 35 Cb 0.43 -1.12 0.00 0.00 1.23 0.00 0.00 39.78 40.32 1soy n ASN 35 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1soy n GLY 36 N 2.29 1.96 2.45 8.20 0.00 -1.26 -1.56 105.19 117.27 1soy n GLY 36 Ca 0.23 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 1.58 2.80 -0.02 0.00 -1.26 -5.03 105.19 103.26 1soy n GLY 37 Ca 0.00 -0.89 -0.25 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.42 0.59 -0.09 1.61 1.01 -0.60 -4.78 120.40 115.72 1soy s VAL 38 Ca 0.26 -0.14 -0.00 0.00 0.00 0.00 0.00 61.98 62.09 1soy s VAL 38 Cb 0.34 -0.78 -0.03 0.00 0.00 0.00 0.00 36.38 35.90 1soy s VAL 38 CO -0.08 0.18 -0.06 -0.76 0.00 0.00 0.00 175.10 174.39 1soy s LEU 39 N 1.87 3.19 -0.07 3.92 1.43 -0.72 -0.86 118.68 127.45 1soy s LEU 39 Ca 0.04 -0.05 0.00 0.00 -1.03 0.00 0.00 54.13 53.09 1soy s LEU 39 Cb -0.13 -1.71 0.02 0.00 0.03 0.00 0.00 46.19 44.39 1soy s LEU 39 CO -0.07 0.31 -0.05 -0.89 0.23 0.00 0.00 176.35 175.89 1soy s THR 40 N -0.51 0.66 -0.17 5.49 2.01 -0.20 -0.97 115.64 121.96 1soy s THR 40 Ca 0.08 -0.13 -0.09 0.00 0.31 0.00 0.00 61.69 61.86 1soy s THR 40 Cb -0.12 -0.70 -0.05 0.00 0.01 0.00 0.00 72.50 71.64 1soy s THR 40 CO 0.02 0.28 0.14 -0.63 -0.69 0.00 0.00 174.62 173.74 1soy s ILE 41 N 1.32 5.45 -0.07 1.82 1.01 0.14 0.08 121.20 130.95 1soy s ILE 41 Ca -0.04 0.21 0.01 0.00 0.00 0.00 0.00 60.65 60.83 1soy s ILE 41 Cb -0.14 -3.45 0.02 0.00 0.01 0.00 0.00 42.46 38.91 1soy s ILE 41 CO -0.02 0.51 -0.07 -0.89 0.00 0.00 0.00 174.94 174.47 1soy s THR 42 N -0.20 0.81 0.38 2.92 2.01 -0.95 -2.16 115.64 118.44 1soy s THR 42 Ca 0.11 -0.24 0.08 0.00 0.31 0.00 0.00 61.69 61.94 1soy s THR 42 Cb -0.11 -0.81 -0.03 0.00 0.01 0.00 0.00 72.50 71.56 1soy s THR 42 CO 0.01 0.30 0.29 -0.36 -0.69 0.00 0.00 174.62 174.17 1soy s PHE 43 N 1.12 2.76 0.58 4.92 0.40 -1.21 -0.74 117.98 125.81 1soy s PHE 43 Ca -0.07 -0.42 0.28 0.00 -0.60 0.00 0.00 56.93 56.12 1soy s PHE 43 Cb -0.14 -1.94 1.59 0.00 0.51 0.00 0.00 43.02 43.04 1soy s PHE 43 CO -0.01 0.09 2.05 0.93 0.70 0.00 0.00 175.22 178.98 1soy h GLU 44 N 1.23 0.00 0.00 0.44 5.08 -1.90 -1.24 114.58 118.19 1soy h GLU 44 Ca -0.43 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.93 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 -0.97 -1.00 0.00 0.00 179.01 177.64 1soy h ASN 45 N 0.00 0.00 0.00 1.42 -1.24 -1.91 -3.46 115.58 110.40 1soy h ASN 45 Ca 0.12 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.13 1soy h ASN 45 Cb 0.65 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.70 1soy h ASN 45 CO -0.00 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.75 1soy n GLY 46 N -0.71 0.57 3.87 1.57 0.00 -0.47 -5.05 105.19 104.98 1soy n GLY 46 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.60 4.98 -0.08 1.61 0.01 -1.26 -4.92 113.70 111.44 1soy s SER 47 Ca 0.00 1.04 -0.26 0.00 1.31 0.00 0.00 55.95 58.05 1soy s SER 47 Cb 0.00 -1.74 0.06 0.00 0.21 0.00 0.00 66.02 64.55 1soy s SER 47 CO 0.00 -1.63 0.59 -1.59 0.41 0.00 0.00 173.24 171.01 1soy s LYS 48 N -5.40 0.91 0.02 12.44 -2.85 -1.26 -3.32 119.74 120.28 1soy s LYS 48 Ca 0.60 0.27 0.07 0.00 -1.00 0.00 0.00 55.97 55.91 1soy s LYS 48 Cb -0.12 0.43 -0.02 0.00 -2.06 0.00 0.00 37.83 36.06 1soy s LYS 48 CO 0.51 -0.25 -0.22 0.42 0.10 0.00 0.00 175.35 175.91 1soy s ILE 49 N -0.94 1.73 -0.08 3.79 -1.09 -0.92 -4.72 121.20 118.98 1soy s ILE 49 Ca -0.10 -1.11 0.02 0.00 -2.23 0.00 0.00 60.65 57.24 1soy s ILE 49 Cb -0.02 -1.48 0.01 0.00 -1.58 0.00 0.00 42.46 39.39 1soy s ILE 49 CO 0.07 0.34 -0.15 -0.51 -1.23 0.00 0.00 174.94 173.46 1soy s ILE 50 N -0.68 1.37 -0.11 2.92 1.10 -0.28 -0.68 121.20 124.84 1soy s ILE 50 Ca 0.08 -0.61 0.02 0.00 -0.51 0.00 0.00 60.65 59.63 1soy s ILE 50 Cb -0.09 -1.23 0.02 0.00 0.15 0.00 0.00 42.46 41.30 1soy s ILE 50 CO 0.01 0.41 -0.15 -0.63 -2.11 0.00 0.00 174.94 172.46 1soy s ILE 51 N 0.67 1.53 0.32 2.00 1.01 -0.14 -2.13 121.20 124.45 1soy s ILE 51 Ca -0.14 -0.65 -0.19 0.00 0.00 0.00 0.00 60.65 59.67 1soy s ILE 51 Cb -0.16 -1.40 0.03 0.00 0.01 0.00 0.00 42.46 40.95 1soy s ILE 51 CO 0.04 0.45 0.75 0.21 0.00 0.00 0.00 174.94 176.38 1soy s ASN 52 N 1.03 -0.17 -0.06 3.58 2.47 -1.26 -1.75 114.94 118.79 1soy s ASN 52 Ca -0.05 -0.80 -0.20 0.00 0.42 0.00 0.00 52.86 52.23 1soy s ASN 52 Cb -0.15 0.77 0.04 0.00 -1.45 0.00 0.00 41.25 40.47 1soy s ASN 52 CO -0.03 -1.47 0.45 -0.60 -3.72 0.00 0.00 177.10 171.74 1soy s ARG 53 N -3.34 0.76 -0.38 0.43 3.00 -1.26 -1.58 118.95 116.57 1soy s ARG 53 Ca 0.13 0.11 0.04 0.00 -1.00 0.00 0.00 55.73 55.00 1soy s ARG 53 Cb -0.06 0.35 0.11 0.00 0.00 0.00 0.00 34.95 35.35 1soy s ARG 53 CO 0.09 -0.20 0.10 -0.65 0.00 0.00 0.00 175.30 174.64 1soy s GLN 54 N -0.97 1.52 0.15 5.12 -1.52 -0.51 -5.00 119.66 118.45 1soy s GLN 54 Ca -0.10 -1.98 -0.11 0.00 -1.95 0.00 0.00 55.36 51.22 1soy s GLN 54 Cb -0.03 -3.12 -0.03 0.00 -0.22 0.00 0.00 33.01 29.61 1soy s GLN 54 CO 0.05 -0.99 1.49 1.49 -0.25 0.00 0.00 175.29 177.08 1soy h GLU 55 N 7.39 0.94 0.00 2.91 4.81 -1.97 -2.11 114.58 126.55 1soy h GLU 55 Ca -0.05 -0.49 -0.03 0.00 -0.13 0.00 0.00 59.36 58.66 1soy h GLU 55 Cb 0.99 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.38 1soy h GLU 55 CO 0.55 1.15 -0.15 -1.35 -0.73 0.00 0.00 179.01 178.48 1soy h PRO 56 N 0.78 0.00 0.01 0.92 0.11 -1.96 -3.31 132.00 128.54 1soy h PRO 56 Ca 0.07 0.00 -0.33 0.00 0.11 0.00 0.00 66.00 65.85 1soy h PRO 56 Cb 0.96 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.02 1soy h PRO 56 CO 0.09 0.15 -2.00 1.28 -0.21 0.00 0.00 178.00 177.31 1soy n LEU 57 N -3.30 0.74 -0.95 2.35 4.77 -1.16 -5.00 117.00 114.45 1soy n LEU 57 Ca 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 1soy n LEU 57 Cb 0.39 0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 1soy n LEU 57 CO 0.31 0.47 0.00 1.41 -1.33 0.00 0.00 177.39 178.26 1soy n HIS 58 N -2.97 0.00 -3.56 -1.77 8.25 -0.81 -5.11 115.22 109.25 1soy n HIS 58 Ca -0.24 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.09 1soy n HIS 58 Cb 1.09 -1.67 -0.04 0.00 1.12 0.00 0.00 29.99 30.49 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 -2.67 1.10 0.14 -0.41 -2.07 -1.08 -4.85 119.66 109.82 1soy s GLN 59 Ca 0.00 -0.45 0.11 0.00 -1.82 0.00 0.00 55.36 53.20 1soy s GLN 59 Cb 0.00 0.50 -0.04 0.00 -1.09 0.00 0.00 33.01 32.38 1soy s GLN 59 CO 0.00 -0.43 -0.25 0.08 -1.32 0.00 0.00 175.29 173.37 1soy s VAL 60 N -3.19 2.18 0.10 3.63 1.01 -1.11 -1.42 120.40 121.59 1soy s VAL 60 Ca -0.01 -1.81 0.02 0.00 0.00 0.00 0.00 61.98 60.18 1soy s VAL 60 Cb 0.00 -1.96 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1soy s VAL 60 CO -0.08 -0.01 0.18 -1.66 0.00 0.00 0.00 175.10 173.53 1soy s TRP 61 N -1.30 3.37 -0.32 5.22 1.48 -0.62 0.03 118.94 126.82 1soy s TRP 61 Ca 0.15 0.14 0.03 0.00 -1.06 0.00 0.00 56.10 55.35 1soy s TRP 61 Cb -0.09 -1.67 0.09 0.00 -1.16 0.00 0.00 33.47 30.64 1soy s TRP 61 CO 0.07 0.55 0.04 -0.51 -4.06 0.00 0.00 176.95 173.03 1soy s LEU 62 N -2.72 3.88 -0.36 -4.66 1.43 -0.77 -4.17 118.68 111.31 1soy s LEU 62 Ca 0.33 -1.89 -0.12 0.00 -1.03 0.00 0.00 54.13 51.42 1soy s LEU 62 Cb -0.12 -1.41 0.00 0.00 0.03 0.00 0.00 46.19 44.70 1soy s LEU 62 CO 0.26 -0.36 0.23 0.00 0.23 0.00 0.00 176.35 176.71 1soy s ALA 63 N 1.13 3.39 0.00 4.21 0.00 -0.91 -1.30 121.76 128.28 1soy s ALA 63 Ca 0.08 -1.54 0.00 0.00 0.00 0.00 0.00 51.96 50.49 1soy s ALA 63 Cb -0.19 -2.64 0.00 0.00 0.00 0.00 0.00 23.12 20.30 1soy s ALA 63 CO -0.12 -1.17 0.00 0.25 0.00 0.00 0.00 175.76 174.72 1soy n THR 64 N 5.06 0.00 -0.03 0.00 -2.24 -1.21 -1.12 114.28 114.74 1soy n THR 64 Ca -0.12 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.63 1soy n THR 64 Cb 0.48 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.70 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1soy n LYS 65 N 0.00 0.18 0.17 -0.78 0.00 -1.26 -4.61 118.16 111.87 1soy n LYS 65 Ca 0.00 0.17 0.06 0.00 0.00 0.00 0.00 58.31 58.54 1soy n LYS 65 Cb 0.00 -0.93 0.17 0.00 0.00 0.00 0.00 35.03 34.27 1soy n LYS 65 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.40 177.77 1soy h GLN 66 N -0.37 0.00 0.00 1.64 4.15 -1.99 -3.47 115.11 115.08 1soy h GLN 66 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1soy h GLN 66 Cb 0.31 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.00 1soy h GLN 66 CO 0.00 0.35 0.00 0.41 -1.93 0.00 0.00 178.83 177.66 1soy n GLY 67 N 0.91 -1.08 0.00 2.39 0.00 -1.26 -5.16 105.19 100.98 1soy n GLY 67 Ca 0.02 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.50 1soy n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1soy n GLY 68 N 0.00 -0.62 3.78 -0.02 0.00 -1.26 -3.32 105.19 103.76 1soy n GLY 68 Ca 0.00 -1.70 -0.04 0.00 0.00 0.00 0.00 46.02 44.28 1soy n GLY 68 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1soy s TYR 69 N -1.98 -0.09 0.67 1.61 1.51 -0.42 -4.90 117.35 113.75 1soy s TYR 69 Ca 0.00 -0.26 -0.11 0.00 -1.01 0.00 0.00 57.07 55.69 1soy s TYR 69 Cb 0.00 0.66 -0.00 0.00 -0.11 0.00 0.00 41.96 42.51 1soy s TYR 69 CO 0.00 -0.90 1.05 -3.38 -1.11 0.00 0.00 175.55 171.21 1soy s HIS 70 N -3.10 3.18 -0.04 2.71 -3.43 -1.26 -1.85 115.29 111.49 1soy s HIS 70 Ca 0.14 1.41 0.06 0.00 -0.80 0.00 0.00 55.06 55.88 1soy s HIS 70 Cb -0.02 -2.87 -0.01 0.00 -1.43 0.00 0.00 32.58 28.25 1soy s HIS 70 CO 0.03 -1.13 -0.24 -0.59 -2.00 0.00 0.00 174.74 170.81 1soy s PHE 71 N -2.99 2.28 0.36 0.38 -0.71 0.10 -0.14 117.98 117.26 1soy s PHE 71 Ca 0.58 -0.59 0.04 0.00 -1.04 0.00 0.00 56.93 55.92 1soy s PHE 71 Cb -0.14 -1.49 -0.05 0.00 -1.21 0.00 0.00 43.02 40.13 1soy s PHE 71 CO 0.52 -0.15 0.07 -0.51 -1.34 0.00 0.00 175.22 173.82 1soy s ASP 72 N -0.29 2.68 -0.32 1.98 1.11 -0.59 -2.75 116.67 118.48 1soy s ASP 72 Ca 0.01 -1.47 -0.12 0.00 0.18 0.00 0.00 52.55 51.15 1soy s ASP 72 Cb -0.12 0.09 -0.02 0.00 1.07 0.00 0.00 42.92 43.94 1soy s ASP 72 CO 0.02 -0.70 0.21 -0.76 1.18 0.00 0.00 175.17 175.12 1soy s LEU 73 N -3.56 4.34 0.04 1.23 1.43 -1.26 -0.37 118.68 120.53 1soy s LEU 73 Ca 0.31 -0.37 -0.22 0.00 -1.03 0.00 0.00 54.13 52.82 1soy s LEU 73 Cb 0.07 -2.10 -0.14 0.00 0.03 0.00 0.00 46.19 44.04 1soy s LEU 73 CO 0.15 -0.19 1.41 0.11 0.23 0.00 0.00 176.35 178.05 1soy h LYS 74 N 8.44 0.24 0.00 1.70 1.79 -1.65 -3.48 116.57 123.60 1soy h LYS 74 Ca -0.32 -0.09 0.00 0.00 -2.18 0.00 0.00 60.65 58.05 1soy h LYS 74 Cb 1.16 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.80 1soy h LYS 74 CO 0.62 0.55 0.00 0.41 -1.08 0.00 0.00 179.45 179.95 1soy n GLY 75 N -0.08 -2.53 0.08 3.86 0.00 -1.26 -4.88 105.19 100.38 1soy n GLY 75 Ca -0.06 0.83 0.12 0.00 0.00 0.00 0.00 46.02 46.91 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 0.00 0.65 -4.05 1.61 8.00 -1.26 -4.81 116.55 116.69 1soy n ASP 76 Ca 0.00 -0.44 -0.30 0.00 0.71 0.00 0.00 54.79 54.76 1soy n ASP 76 Cb 0.00 0.19 -0.17 0.00 -0.02 0.00 0.00 41.12 41.12 1soy n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1soy s GLU 77 N -2.83 2.33 0.04 -1.24 2.02 -1.26 -5.10 118.70 112.66 1soy s GLU 77 Ca 0.16 -0.59 -0.23 0.00 0.02 0.00 0.00 54.97 54.33 1soy s GLU 77 Cb 0.18 -2.04 -0.06 0.00 0.10 0.00 0.00 34.13 32.32 1soy s GLU 77 CO 0.63 -0.13 0.70 -1.58 0.02 0.00 0.00 175.26 174.90 1soy s TRP 78 N 1.19 3.73 0.11 1.61 0.52 -1.26 -1.58 118.94 123.26 1soy s TRP 78 Ca -0.02 1.38 0.06 0.00 0.02 0.00 0.00 56.10 57.54 1soy s TRP 78 Cb -0.14 -2.73 -0.04 0.00 -1.15 0.00 0.00 33.47 29.42 1soy s TRP 78 CO -0.06 0.33 -0.14 0.96 0.02 0.00 0.00 176.95 178.06 1soy s ILE 79 N -0.23 1.27 0.27 2.03 -0.00 0.50 -0.39 121.20 124.65 1soy s ILE 79 Ca 0.35 -1.59 -0.17 0.00 -0.00 0.00 0.00 60.65 59.24 1soy s ILE 79 Cb -0.20 -1.40 -0.09 0.00 -0.00 0.00 0.00 42.46 40.78 1soy s ILE 79 CO 0.21 -0.35 0.72 0.00 -0.00 0.00 0.00 174.94 175.52 1soy h ASP 81 N 2.85 1.10 -3.32 0.00 3.58 -0.83 -3.37 116.42 116.42 1soy h ASP 81 Ca -0.48 -0.20 -0.54 0.00 0.42 0.00 0.00 57.03 56.23 1soy h ASP 81 Cb 1.18 -0.29 -0.13 0.00 1.72 0.00 0.00 39.33 41.81 1soy h ASP 81 CO 0.65 1.00 -0.52 0.00 -2.88 0.00 0.00 179.24 177.49 1soy s ARG 82 N -5.45 1.88 0.00 0.28 1.70 -1.26 -4.97 118.95 111.13 1soy s ARG 82 Ca -0.12 -2.14 0.00 0.00 -0.47 0.00 0.00 55.73 53.00 1soy s ARG 82 Cb 0.15 -0.57 0.00 0.00 -0.57 0.00 0.00 34.95 33.96 1soy s ARG 82 CO 0.84 -0.46 0.00 -1.13 -1.08 0.00 0.00 175.30 173.47 1soy n SER 83 N -1.25 0.00 -3.04 -2.89 3.41 -1.26 -4.35 113.62 104.24 1soy n SER 83 Ca -0.05 0.00 0.03 0.00 -0.26 0.00 0.00 58.87 58.59 1soy n SER 83 Cb 0.65 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.60 1soy n SER 83 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1soy s GLY 84 N 0.00 -1.28 -0.74 5.00 0.00 -1.26 -5.11 107.32 103.92 1soy s GLY 84 Ca 0.00 1.13 -0.26 0.00 0.00 0.00 0.00 44.72 45.59 1soy s GLY 84 CO 0.00 3.98 1.75 -1.83 0.00 0.00 0.00 173.10 177.00 1soy s GLU 85 N 2.30 2.78 -0.29 2.90 -1.05 -1.26 -4.55 118.70 119.54 1soy s GLU 85 Ca 0.17 0.10 -0.15 0.00 -0.15 0.00 0.00 54.97 54.94 1soy s GLU 85 Cb -0.02 -4.60 0.14 0.00 -0.44 0.00 0.00 34.13 29.21 1soy s GLU 85 CO -0.16 -2.75 0.91 0.99 0.95 0.00 0.00 175.26 175.19 1soy s THR 86 N 8.43 -0.26 0.00 1.83 2.01 -1.26 -4.37 115.64 122.03 1soy s THR 86 Ca 0.61 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.61 1soy s THR 86 Cb -0.09 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.42 1soy s THR 86 CO 0.12 0.00 0.19 2.22 -0.69 0.00 0.00 174.62 176.46 1soy n PHE 87 N 4.35 0.00 -0.37 4.92 -1.74 0.48 -1.87 117.46 123.23 1soy n PHE 87 Ca -0.15 0.00 -0.00 0.00 -0.56 0.00 0.00 57.45 56.74 1soy n PHE 87 Cb 0.55 0.00 0.14 0.00 1.52 0.00 0.00 39.48 41.69 1soy n PHE 87 CO 0.00 0.00 0.00 -1.49 -0.56 0.00 0.00 176.76 174.71 1soy h TRP 88 N 0.00 1.24 -0.52 2.97 -0.00 -1.98 -1.74 115.95 115.92 1soy h TRP 88 Ca 0.00 0.03 -0.12 0.00 -0.00 0.00 0.00 58.89 58.80 1soy h TRP 88 Cb 0.00 -0.42 -0.02 0.00 -0.00 0.00 0.00 29.16 28.73 1soy h TRP 88 CO 0.00 0.73 -0.16 0.22 -0.00 0.00 0.00 178.44 179.23 1soy h ASP 89 N 1.29 1.04 0.01 -3.49 3.58 -1.97 0.37 116.42 117.25 1soy h ASP 89 Ca 0.39 -0.37 -0.23 0.00 0.42 0.00 0.00 57.03 57.25 1soy h ASP 89 Cb -0.03 -0.28 0.02 0.00 1.72 0.00 0.00 39.33 40.75 1soy h ASP 89 CO -0.12 1.17 -0.89 0.25 -2.88 0.00 0.00 179.24 176.78 1soy h LEU 90 N 0.90 0.77 -0.71 2.28 5.85 -1.19 -1.78 115.31 121.43 1soy h LEU 90 Ca 0.13 -0.75 0.16 0.00 0.84 0.00 0.00 57.88 58.25 1soy h LEU 90 Cb 0.74 -0.24 -0.12 0.00 0.37 0.00 0.00 40.66 41.41 1soy h LEU 90 CO 0.06 1.43 0.04 0.25 -0.34 0.00 0.00 178.44 179.88 1soy h LEU 91 N 0.20 -0.24 -0.01 2.25 7.12 -1.30 0.21 115.31 123.54 1soy h LEU 91 Ca -0.11 0.17 0.02 0.00 0.13 0.00 0.00 57.88 58.09 1soy h LEU 91 Cb 1.57 0.29 -0.03 0.00 -0.53 0.00 0.00 40.66 41.96 1soy h LEU 91 CO 0.17 -0.13 -0.13 -0.08 -0.13 0.00 0.00 178.44 178.15 1soy h GLU 92 N 0.14 -0.21 -0.31 1.25 4.57 -0.20 -0.30 114.58 119.53 1soy h GLU 92 Ca 0.38 0.01 0.07 0.00 -1.18 0.00 0.00 59.36 58.65 1soy h GLU 92 Cb 0.66 0.05 -0.07 0.00 -0.16 0.00 0.00 28.75 29.23 1soy h GLU 92 CO -0.59 -0.14 -0.14 0.37 -1.18 0.00 0.00 179.01 177.34 1soy h GLN 93 N -0.22 -0.09 -0.42 1.92 4.15 -0.58 0.13 115.11 120.01 1soy h GLN 93 Ca 0.05 0.01 0.08 0.00 0.77 0.00 0.00 58.65 59.56 1soy h GLN 93 Cb 0.28 0.02 -0.07 0.00 0.21 0.00 0.00 27.48 27.92 1soy h GLN 93 CO -0.14 -0.06 0.01 0.00 -1.93 0.00 0.00 178.83 176.71 1soy h ALA 94 N 1.16 0.40 0.28 3.38 0.00 -0.85 0.52 119.26 124.15 1soy h ALA 94 Ca 0.16 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1soy h ALA 94 Cb 0.33 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1soy h ALA 94 CO -0.37 -0.39 -0.13 0.00 0.00 0.00 0.00 179.25 178.36 1soy h ALA 95 N 1.37 -0.37 -0.82 0.00 0.00 -0.50 -1.79 119.26 117.14 1soy h ALA 95 Ca 0.21 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 54.99 1soy h ALA 95 Cb 0.30 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1soy h ALA 95 CO -0.35 -0.60 0.54 1.79 0.00 0.00 0.00 179.25 180.64 1soy h THR 96 N -0.60 1.17 0.00 0.00 1.35 -0.70 -0.30 112.91 113.84 1soy h THR 96 Ca -0.04 -0.37 -0.14 0.00 -0.55 0.00 0.00 66.41 65.31 1soy h THR 96 Cb 0.43 0.01 -0.02 0.00 -1.73 0.00 0.00 68.15 66.84 1soy h THR 96 CO 0.06 0.20 -0.67 0.06 -0.25 0.00 0.00 175.52 174.92 1soy h GLN 97 N 1.07 0.00 -0.07 4.72 3.07 -0.91 0.22 115.11 123.22 1soy h GLN 97 Ca 0.31 0.00 -0.24 0.00 0.09 0.00 0.00 58.65 58.82 1soy h GLN 97 Cb -0.05 0.00 0.01 0.00 0.08 0.00 0.00 27.48 27.52 1soy h GLN 97 CO -0.08 0.67 -0.89 1.96 0.09 0.00 0.00 178.83 180.58 1soy h GLN 98 N 0.00 0.66 0.09 0.06 1.08 -0.94 -3.37 115.11 112.69 1soy h GLN 98 Ca -0.01 -0.62 -0.12 0.00 -1.45 0.00 0.00 58.65 56.45 1soy h GLN 98 Cb 1.45 0.15 0.01 0.00 -0.05 0.00 0.00 27.48 29.05 1soy h GLN 98 CO 0.09 1.23 -0.54 0.00 -0.95 0.00 0.00 178.83 178.65 1soy h ALA 99 N 0.57 -0.06 0.00 3.87 0.00 -1.08 -3.47 119.26 119.10 1soy h ALA 99 Ca -0.08 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.20 1soy h ALA 99 Cb 1.52 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.38 1soy h ALA 99 CO 0.17 0.25 0.00 0.41 0.00 0.00 0.00 179.25 180.09 1soy n GLY 100 N 1.63 0.75 3.64 0.00 0.00 0.74 -5.03 105.19 106.92 1soy n GLY 100 Ca -0.12 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.79 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 0.00 1.83 -0.12 1.61 -1.05 -0.95 -4.98 118.70 115.05 1soy s GLU 101 Ca 0.00 -1.40 -0.29 0.00 -0.15 0.00 0.00 54.97 53.12 1soy s GLU 101 Cb 0.00 0.51 -0.03 0.00 -0.44 0.00 0.00 34.13 34.18 1soy s GLU 101 CO 0.00 -0.80 1.29 0.99 0.95 0.00 0.00 175.26 177.70 1soy s THR 102 N -3.35 4.17 -0.06 1.83 2.01 -1.26 -4.35 115.64 114.62 1soy s THR 102 Ca 0.22 1.44 0.06 0.00 0.31 0.00 0.00 61.69 63.72 1soy s THR 102 Cb -0.02 -3.93 -0.01 0.00 0.01 0.00 0.00 72.50 68.55 1soy s THR 102 CO 0.12 -0.09 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.04 1soy s VAL 103 N 3.16 1.96 -0.17 3.82 1.01 -1.26 -5.08 120.40 123.85 1soy s VAL 103 Ca 0.57 -1.01 -0.05 0.00 0.00 0.00 0.00 61.98 61.49 1soy s VAL 103 Cb -0.24 -1.67 -0.03 0.00 0.00 0.00 0.00 36.38 34.44 1soy s VAL 103 CO 0.19 0.55 0.01 -0.94 0.00 0.00 0.00 175.10 174.90 1soy s SER 104 N -0.10 5.15 0.00 3.32 1.04 -1.26 -4.85 113.70 117.00 1soy s SER 104 Ca -0.05 -0.05 0.00 0.00 0.48 0.00 0.00 55.95 56.33 1soy s SER 104 Cb -0.14 -1.87 0.00 0.00 0.10 0.00 0.00 66.02 64.12 1soy s SER 104 CO 0.04 0.15 0.00 0.33 0.98 0.00 0.00 173.24 174.74 1soy n PHE 105 N 3.66 0.00 1.59 5.02 -0.00 -1.26 -5.04 117.46 121.42 1soy n PHE 105 Ca -0.17 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.42 1soy n PHE 105 Cb 0.52 0.00 0.60 0.00 -0.00 0.00 0.00 39.48 40.60 1soy n PHE 105 CO 0.00 0.00 0.00 -2.13 -0.00 0.00 0.00 176.76 174.63