#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s62 s GLU 2 N 0.00 2.48 0.00 0.00 0.41 -1.26 -5.09 118.70 115.24 1s62 s GLU 2 Ca 0.00 -0.84 0.00 0.00 -0.41 0.00 0.00 54.97 53.72 1s62 s GLU 2 Cb 0.00 -2.50 0.00 0.00 -1.78 0.00 0.00 34.13 29.85 1s62 s GLU 2 CO 0.00 0.55 0.00 1.19 -0.49 0.00 0.00 175.26 176.51 1s62 n PHE 3 N 0.83 0.00 0.00 1.61 3.72 -1.26 -5.14 117.46 117.21 1s62 n PHE 3 Ca -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.28 1s62 n PHE 3 Cb 0.52 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.06 1s62 n PHE 3 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1s62 n GLY 4 N 4.67 1.99 0.07 1.37 0.00 -1.26 -5.09 105.19 106.95 1s62 n GLY 4 Ca 0.00 -0.55 -0.12 0.00 0.00 0.00 0.00 46.02 45.35 1s62 n GLY 4 CO 0.00 0.00 0.00 -0.57 0.00 0.00 0.00 173.32 172.75 1s62 h ASN 5 N 0.00 0.00 -3.33 1.61 -1.24 -2.06 -3.42 115.58 107.14 1s62 h ASN 5 Ca 0.00 -0.59 -0.75 0.00 0.71 0.00 0.00 56.30 55.67 1s62 h ASN 5 Cb 0.00 0.00 -0.23 0.00 0.73 0.00 0.00 38.32 38.82 1s62 h ASN 5 CO 0.00 1.00 0.26 -0.89 -1.29 0.00 0.00 177.43 176.51 1s62 s THR 6 N -2.13 5.29 -0.16 -3.57 2.01 -1.26 -4.96 115.64 110.86 1s62 s THR 6 Ca -0.17 -2.04 -0.30 0.00 0.31 0.00 0.00 61.69 59.49 1s62 s THR 6 Cb 0.00 -4.54 0.13 0.00 0.01 0.00 0.00 72.50 68.10 1s62 s THR 6 CO 0.49 -1.15 1.04 -0.75 -0.69 0.00 0.00 174.62 173.55 1s62 s LYS 7 N 1.14 0.54 -0.12 4.92 2.20 -1.26 -5.15 119.74 122.02 1s62 s LYS 7 Ca 0.20 0.07 -0.19 0.00 -0.36 0.00 0.00 55.97 55.69 1s62 s LYS 7 Cb -0.11 0.26 -0.04 0.00 -1.51 0.00 0.00 37.83 36.42 1s62 s LYS 7 CO -0.07 -0.18 0.50 1.21 -0.36 0.00 0.00 175.35 176.45 1s62 s ASN 8 N -1.31 6.70 -0.16 1.43 3.84 -1.26 -5.01 114.94 119.18 1s62 s ASN 8 Ca 0.01 0.84 -0.29 0.00 0.21 0.00 0.00 52.86 53.63 1s62 s ASN 8 Cb -0.01 -2.30 -0.04 0.00 -0.55 0.00 0.00 41.25 38.35 1s62 s ASN 8 CO -0.01 -0.02 1.78 0.21 -2.79 0.00 0.00 177.10 176.27 1s62 s ASN 9 N 0.67 6.27 0.00 -4.21 2.47 -1.26 -4.82 114.94 114.06 1s62 s ASN 9 Ca 0.27 1.92 0.00 0.00 0.42 0.00 0.00 52.86 55.47 1s62 s ASN 9 Cb -0.15 -2.53 0.00 0.00 -1.45 0.00 0.00 41.25 37.12 1s62 s ASN 9 CO 0.11 -1.30 0.00 0.61 -3.72 0.00 0.00 177.10 172.80 1s62 n GLY 10 N 4.76 3.33 0.13 1.21 0.00 -1.26 -4.76 105.19 108.60 1s62 n GLY 10 Ca 0.21 -0.25 -0.01 0.00 0.00 0.00 0.00 46.02 45.96 1s62 n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s62 h ALA 11 N 0.00 0.90 -0.99 4.61 0.00 -2.06 -3.44 119.26 118.27 1s62 h ALA 11 Ca 0.00 -0.59 -0.55 0.00 0.00 0.00 0.00 54.91 53.77 1s62 h ALA 11 Cb 0.00 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1s62 h ALA 11 CO 0.00 0.81 -0.35 -1.12 0.00 0.00 0.00 179.25 178.59 1s62 s SER 12 N -6.80 4.73 -0.97 0.00 0.01 -1.26 -5.03 113.70 104.38 1s62 s SER 12 Ca -0.01 -1.07 -0.24 0.00 1.31 0.00 0.00 55.95 55.94 1s62 s SER 12 Cb 0.12 0.00 0.02 0.00 0.21 0.00 0.00 66.02 66.38 1s62 s SER 12 CO 0.76 -0.90 1.59 -0.83 0.41 0.00 0.00 173.24 174.27 1s62 s GLY 13 N -4.19 0.92 0.20 3.44 0.00 -1.26 -4.78 107.32 101.65 1s62 s GLY 13 Ca 0.40 -1.98 -0.07 0.00 0.00 0.00 0.00 44.72 43.07 1s62 s GLY 13 CO 0.24 2.93 1.62 0.00 0.00 0.00 0.00 173.10 177.89 1s62 h ALA 14 N 10.33 0.84 -0.64 3.20 0.00 -1.89 -1.50 119.26 129.59 1s62 h ALA 14 Ca 0.14 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 54.65 1s62 h ALA 14 Cb 1.01 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 1s62 h ALA 14 CO 1.36 0.65 0.20 -0.44 0.00 0.00 0.00 179.25 181.01 1s62 h ASP 15 N 0.80 0.91 -0.62 0.00 5.19 -1.92 -2.11 116.42 118.67 1s62 h ASP 15 Ca 0.12 -0.16 -0.01 0.00 -0.62 0.00 0.00 57.03 56.37 1s62 h ASP 15 Cb 0.69 -0.24 -0.03 0.00 0.18 0.00 0.00 39.33 39.93 1s62 h ASP 15 CO 0.05 0.85 0.37 0.40 -3.12 0.00 0.00 179.24 177.79 1s62 h ILE 16 N 0.95 1.18 -0.59 0.35 1.08 -1.82 -0.78 117.51 117.88 1s62 h ILE 16 Ca 0.21 -0.42 0.00 0.00 -0.39 0.00 0.00 64.86 64.26 1s62 h ILE 16 Cb 0.27 0.35 -0.03 0.00 -3.07 0.00 0.00 36.82 34.34 1s62 h ILE 16 CO -0.01 0.19 0.39 -1.13 -0.69 0.00 0.00 178.15 176.90 1s62 h ASN 17 N 0.84 0.69 0.16 1.72 -1.24 -0.80 0.81 115.58 117.76 1s62 h ASN 17 Ca 0.22 -0.03 -0.10 0.00 0.71 0.00 0.00 56.30 57.10 1s62 h ASN 17 Cb -0.01 -0.17 -0.01 0.00 0.73 0.00 0.00 38.32 38.86 1s62 h ASN 17 CO -0.04 0.51 -0.37 -1.13 -1.29 0.00 0.00 177.43 175.10 1s62 h ASN 18 N 0.80 0.30 -0.04 1.15 -0.73 -1.01 -2.03 115.58 114.01 1s62 h ASN 18 Ca 0.22 -0.12 -0.04 0.00 1.87 0.00 0.00 56.30 58.23 1s62 h ASN 18 Cb -0.08 -0.08 0.00 0.00 0.27 0.00 0.00 38.32 38.43 1s62 h ASN 18 CO -0.05 0.65 -0.11 0.22 -0.37 0.00 0.00 177.43 177.77 1s62 h TYR 19 N 0.25 0.20 -0.18 0.67 3.20 -0.70 -2.34 116.97 118.07 1s62 h TYR 19 Ca 0.03 -0.08 0.02 0.00 3.14 0.00 0.00 58.73 61.84 1s62 h TYR 19 Cb 0.77 -0.04 -0.02 0.00 1.54 0.00 0.00 36.73 38.99 1s62 h TYR 19 CO 0.02 0.72 0.04 0.00 -1.64 0.00 0.00 178.16 177.30 1s62 h ALA 20 N 0.44 0.18 -0.63 1.82 0.00 -0.79 -1.99 119.26 118.30 1s62 h ALA 20 Ca -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1s62 h ALA 20 Cb 0.72 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.51 1s62 h ALA 20 CO 0.02 -0.39 0.34 0.78 0.00 0.00 0.00 179.25 180.00 1s62 h GLY 21 N 0.12 0.94 1.75 0.00 0.00 -1.46 -2.62 103.07 101.81 1s62 h GLY 21 Ca 0.08 -0.43 -0.01 0.00 0.00 0.00 0.00 47.33 46.97 1s62 h GLY 21 CO -0.10 0.42 0.11 0.06 0.00 0.00 0.00 176.54 177.03 1s62 h GLN 22 N 0.86 0.33 -0.40 4.80 -0.00 -1.06 -0.06 115.11 119.57 1s62 h GLN 22 Ca 0.22 -0.03 -0.09 0.00 -0.00 0.00 0.00 58.65 58.75 1s62 h GLN 22 Cb 0.05 -0.07 -0.01 0.00 -0.00 0.00 0.00 27.48 27.45 1s62 h GLN 22 CO -0.03 0.26 -0.12 0.82 -0.00 0.00 0.00 178.83 179.75 1s62 h ILE 23 N 0.33 1.28 -0.68 1.86 2.04 -1.00 0.12 117.51 121.46 1s62 h ILE 23 Ca 0.09 -1.22 -0.07 0.00 1.00 0.00 0.00 64.86 64.65 1s62 h ILE 23 Cb 0.04 1.24 -0.03 0.00 -0.74 0.00 0.00 36.82 37.34 1s62 h ILE 23 CO -0.01 0.41 0.15 0.11 0.00 0.00 0.00 178.15 178.80 1s62 h LYS 24 N 0.59 1.11 -0.57 2.37 1.57 -1.18 -2.53 116.57 117.94 1s62 h LYS 24 Ca 0.10 -0.28 -0.06 0.00 -1.87 0.00 0.00 60.65 58.54 1s62 h LYS 24 Cb 0.65 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 1s62 h LYS 24 CO 0.04 0.99 0.12 0.77 -0.57 0.00 0.00 179.45 180.81 1s62 h SER 25 N 1.04 0.87 -0.15 0.86 0.02 -0.83 -2.46 113.55 112.91 1s62 h SER 25 Ca 0.21 -0.24 0.03 0.00 -0.84 0.00 0.00 61.79 60.95 1s62 h SER 25 Cb 0.40 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 62.67 1s62 h SER 25 CO 0.01 0.89 -0.06 0.00 -1.14 0.00 0.00 176.83 176.52 1s62 h ALA 26 N 1.01 0.06 -0.49 3.77 0.00 -0.48 -0.65 119.26 122.49 1s62 h ALA 26 Ca 0.18 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 1s62 h ALA 26 Cb 0.37 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1s62 h ALA 26 CO 0.01 -0.51 0.18 0.82 0.00 0.00 0.00 179.25 179.75 1s62 h ILE 27 N -0.05 1.22 0.00 0.00 2.04 -1.41 -2.54 117.51 116.77 1s62 h ILE 27 Ca 0.08 -0.68 -0.04 0.00 1.00 0.00 0.00 64.86 65.22 1s62 h ILE 27 Cb 0.17 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 36.99 1s62 h ILE 27 CO -0.18 0.25 -0.18 -0.08 0.00 0.00 0.00 178.15 177.97 1s62 h GLU 28 N 0.65 0.00 0.00 2.37 4.81 -1.18 -0.49 114.58 120.73 1s62 h GLU 28 Ca 0.16 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 1s62 h GLU 28 Cb 0.22 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.60 1s62 h GLU 28 CO -0.01 0.18 0.00 0.43 -0.73 0.00 0.00 179.01 178.88 1s62 n SER 29 N -3.80 0.00 -0.25 1.04 7.64 -0.27 -2.47 113.62 115.51 1s62 n SER 29 Ca -0.02 -0.57 0.03 0.00 1.01 0.00 0.00 58.87 59.33 1s62 n SER 29 Cb 0.28 -0.10 0.04 0.00 -1.01 0.00 0.00 64.21 63.42 1s62 n SER 29 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1s62 n LYS 30 N -1.10 0.47 -2.86 1.43 4.76 -0.21 -5.00 118.16 115.66 1s62 n LYS 30 Ca 0.17 -1.05 -0.40 0.00 -2.87 0.00 0.00 58.31 54.16 1s62 n LYS 30 Cb 0.13 -1.12 -0.05 0.00 -1.84 0.00 0.00 35.03 32.15 1s62 n LYS 30 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1s62 s PHE 31 N -0.59 3.83 0.09 2.13 0.08 -1.03 -4.80 117.98 117.68 1s62 s PHE 31 Ca 0.08 1.68 -0.36 0.00 0.12 0.00 0.00 56.93 58.45 1s62 s PHE 31 Cb 0.05 -2.92 -0.17 0.00 -0.57 0.00 0.00 43.02 39.42 1s62 s PHE 31 CO 0.07 0.32 1.55 -0.92 -0.10 0.00 0.00 175.22 176.15 1s62 h TYR 32 N 5.19 -1.42 -3.52 0.36 3.20 -1.93 -3.37 116.97 115.48 1s62 h TYR 32 Ca -0.44 0.01 -0.53 0.00 3.14 0.00 0.00 58.73 60.92 1s62 h TYR 32 Cb 1.21 0.56 -0.03 0.00 1.54 0.00 0.00 36.73 40.00 1s62 h TYR 32 CO 0.64 -0.67 -0.04 0.34 -1.64 0.00 0.00 178.16 176.79 1s62 s ASP 33 N -4.36 6.70 0.19 -2.11 2.15 -1.26 -4.96 116.67 113.02 1s62 s ASP 33 Ca -0.18 1.05 -0.19 0.00 0.43 0.00 0.00 52.55 53.67 1s62 s ASP 33 Cb 0.04 -2.28 0.15 0.00 -0.30 0.00 0.00 42.92 40.54 1s62 s ASP 33 CO 0.60 -0.10 1.60 0.00 -0.17 0.00 0.00 175.17 177.10 1s62 h ALA 34 N 2.55 0.09 0.13 3.66 0.00 -1.87 -2.18 119.26 121.65 1s62 h ALA 34 Ca -0.47 0.18 -0.23 0.00 0.00 0.00 0.00 54.91 54.39 1s62 h ALA 34 Cb 1.17 0.67 0.01 0.00 0.00 0.00 0.00 17.79 19.64 1s62 h ALA 34 CO 0.68 -0.60 -1.13 0.66 0.00 0.00 0.00 179.25 178.85 1s62 h SER 35 N -0.13 0.42 0.00 0.00 4.64 -1.89 -3.43 113.55 113.17 1s62 h SER 35 Ca 0.25 -0.89 0.00 0.00 -0.47 0.00 0.00 61.79 60.67 1s62 h SER 35 Cb 0.52 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 1s62 h SER 35 CO -0.65 1.51 0.00 -1.20 -0.87 0.00 0.00 176.83 175.62 1s62 n SER 36 N -4.02 0.00 -3.27 4.97 7.64 -0.82 -4.62 113.62 113.50 1s62 n SER 36 Ca -0.20 0.00 -0.19 0.00 1.01 0.00 0.00 58.87 59.50 1s62 n SER 36 Cb 0.86 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 64.01 1s62 n SER 36 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1s62 n TYR 37 N 0.00 0.18 -3.60 1.43 4.02 -1.26 -4.92 117.16 113.01 1s62 n TYR 37 Ca 0.00 -1.86 -0.05 0.00 -0.01 0.00 0.00 57.90 55.97 1s62 n TYR 37 Cb 0.00 -0.03 -0.03 0.00 -0.02 0.00 0.00 39.34 39.26 1s62 n TYR 37 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1s62 s ALA 38 N -2.77 -2.04 0.00 -0.72 0.00 -1.26 -4.73 121.76 110.23 1s62 s ALA 38 Ca 0.13 1.64 0.00 0.00 0.00 0.00 0.00 51.96 53.73 1s62 s ALA 38 Cb 0.01 -0.55 0.00 0.00 0.00 0.00 0.00 23.12 22.58 1s62 s ALA 38 CO 0.09 -0.46 0.00 0.41 0.00 0.00 0.00 175.76 175.81 1s62 n GLY 39 N 0.21 0.40 3.15 0.00 0.00 -1.26 -5.03 105.19 102.66 1s62 n GLY 39 Ca -0.02 -0.92 -0.09 0.00 0.00 0.00 0.00 46.02 44.99 1s62 n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1s62 s LYS 40 N -1.68 0.70 0.28 1.61 -2.85 -1.26 -5.15 119.74 111.39 1s62 s LYS 40 Ca 0.00 -0.94 0.09 0.00 -1.00 0.00 0.00 55.97 54.13 1s62 s LYS 40 Cb 0.00 0.27 -0.05 0.00 -2.06 0.00 0.00 37.83 35.99 1s62 s LYS 40 CO 0.00 -0.19 -0.13 0.99 0.10 0.00 0.00 175.35 176.12 1s62 s THR 41 N -3.41 2.08 -0.07 3.79 2.01 -1.26 -4.36 115.64 114.43 1s62 s THR 41 Ca 0.02 -2.26 -0.09 0.00 0.31 0.00 0.00 61.69 59.67 1s62 s THR 41 Cb 0.03 -2.35 0.02 0.00 0.01 0.00 0.00 72.50 70.21 1s62 s THR 41 CO -0.08 -0.38 0.24 0.00 -0.69 0.00 0.00 174.62 173.71 1s62 s THR 43 N -0.17 1.43 -0.21 0.00 2.01 0.21 -0.27 115.64 118.63 1s62 s THR 43 Ca -0.03 -1.51 -0.07 0.00 0.31 0.00 0.00 61.69 60.39 1s62 s THR 43 Cb -0.03 -1.92 -0.03 0.00 0.01 0.00 0.00 72.50 70.53 1s62 s THR 43 CO 0.01 -0.42 0.05 -0.76 -0.69 0.00 0.00 174.62 172.81 1s62 s LEU 44 N 1.38 3.58 0.02 4.42 1.43 -0.83 -0.70 118.68 127.97 1s62 s LEU 44 Ca 0.04 -0.07 -0.30 0.00 -1.03 0.00 0.00 54.13 52.76 1s62 s LEU 44 Cb -0.18 -1.92 -0.05 0.00 0.03 0.00 0.00 46.19 44.06 1s62 s LEU 44 CO -0.13 0.08 1.23 -0.60 0.23 0.00 0.00 176.35 177.16 1s62 s ARG 45 N 0.93 4.38 0.01 1.70 3.52 0.12 -1.18 118.95 128.44 1s62 s ARG 45 Ca 0.03 1.77 0.05 0.00 -0.13 0.00 0.00 55.73 57.45 1s62 s ARG 45 Cb -0.14 -3.44 -0.02 0.00 -1.56 0.00 0.00 34.95 29.79 1s62 s ARG 45 CO 0.03 -0.36 -0.14 0.96 -0.81 0.00 0.00 175.30 174.97 1s62 s ILE 46 N 1.61 1.14 -0.14 4.11 -4.36 -1.25 -1.63 121.20 120.68 1s62 s ILE 46 Ca 0.59 -0.77 -0.02 0.00 -0.26 0.00 0.00 60.65 60.19 1s62 s ILE 46 Cb -0.28 -0.98 0.04 0.00 1.25 0.00 0.00 42.46 42.49 1s62 s ILE 46 CO 0.26 0.20 -0.01 -0.54 0.24 0.00 0.00 174.94 175.10 1s62 s LYS 47 N -0.66 0.91 0.01 0.37 1.02 -0.33 -3.91 119.74 117.15 1s62 s LYS 47 Ca 0.04 -0.27 -0.30 0.00 0.02 0.00 0.00 55.97 55.46 1s62 s LYS 47 Cb -0.06 -1.69 -0.03 0.00 -0.52 0.00 0.00 37.83 35.53 1s62 s LYS 47 CO 0.00 -0.45 0.98 -0.51 -0.92 0.00 0.00 175.35 174.45 1s62 s LEU 48 N 1.82 4.38 0.40 3.17 1.43 -1.23 -0.84 118.68 127.81 1s62 s LEU 48 Ca 0.02 1.67 -0.04 0.00 -1.03 0.00 0.00 54.13 54.75 1s62 s LEU 48 Cb -0.15 -3.57 -0.04 0.00 0.03 0.00 0.00 46.19 42.46 1s62 s LEU 48 CO -0.07 -0.26 0.67 0.00 0.23 0.00 0.00 176.35 176.92 1s62 s ALA 49 N 0.97 3.53 -0.39 4.21 0.00 0.94 -4.87 121.76 126.15 1s62 s ALA 49 Ca 0.52 -0.62 0.16 0.00 0.00 0.00 0.00 51.96 52.02 1s62 s ALA 49 Cb -0.21 -2.39 0.87 0.00 0.00 0.00 0.00 23.12 21.39 1s62 s ALA 49 CO 0.28 -0.11 1.49 -2.30 0.00 0.00 0.00 175.76 175.12 1s62 n PRO 50 N -1.79 0.10 0.00 0.00 -0.02 -1.26 -0.89 135.00 131.14 1s62 n PRO 50 Ca -0.01 0.60 0.11 0.00 -2.02 0.00 0.00 63.50 62.18 1s62 n PRO 50 Cb 0.55 -1.85 0.01 0.00 -0.02 0.00 0.00 33.50 32.19 1s62 n PRO 50 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 1s62 n ASP 51 N -2.06 1.61 0.00 2.55 5.75 -1.26 -4.75 116.55 118.38 1s62 n ASP 51 Ca -0.01 -1.28 0.00 0.00 -0.01 0.00 0.00 54.79 53.49 1s62 n ASP 51 Cb 0.03 0.58 0.00 0.00 -1.03 0.00 0.00 41.12 40.71 1s62 n ASP 51 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1s62 n GLY 52 N 1.44 2.76 3.86 6.12 0.00 -0.06 -4.26 105.19 115.04 1s62 n GLY 52 Ca 0.08 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.79 1s62 n GLY 52 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1s62 s MET 53 N -0.46 3.60 -0.51 1.61 0.23 -1.26 -4.35 119.30 118.17 1s62 s MET 53 Ca 0.00 0.83 -0.23 0.00 -1.03 0.00 0.00 55.69 55.26 1s62 s MET 53 Cb 0.00 -2.08 0.04 0.00 -1.53 0.00 0.00 34.83 31.26 1s62 s MET 53 CO 0.00 -0.56 0.81 -0.51 -2.03 0.00 0.00 175.02 172.73 1s62 s LEU 54 N -4.96 4.36 0.23 0.18 1.02 -1.26 -0.04 118.68 118.22 1s62 s LEU 54 Ca 0.56 -0.43 0.06 0.00 0.02 0.00 0.00 54.13 54.35 1s62 s LEU 54 Cb -0.11 -2.77 0.24 0.00 0.02 0.00 0.00 46.19 43.57 1s62 s LEU 54 CO 0.49 -1.05 1.54 0.17 0.02 0.00 0.00 176.35 177.52 1s62 h LEU 55 N 10.41 0.18 -8.25 1.79 8.10 -1.32 -3.42 115.31 122.80 1s62 h LEU 55 Ca -0.26 -0.11 -0.67 0.00 0.11 0.00 0.00 57.88 56.95 1s62 h LEU 55 Cb 1.08 -0.05 -0.33 0.00 -0.44 0.00 0.00 40.66 40.92 1s62 h LEU 55 CO 1.02 0.78 -0.85 -0.62 -4.11 0.00 0.00 178.44 174.67 1s62 s ASP 56 N -6.88 3.30 -0.25 0.17 2.15 -1.21 -4.98 116.67 108.97 1s62 s ASP 56 Ca -0.03 -0.56 -0.02 0.00 0.43 0.00 0.00 52.55 52.37 1s62 s ASP 56 Cb 0.12 -1.49 0.12 0.00 -0.30 0.00 0.00 42.92 41.38 1s62 s ASP 56 CO 0.79 0.08 0.31 -0.51 -0.17 0.00 0.00 175.17 175.67 1s62 s ILE 57 N 0.85 -0.48 -0.13 4.11 1.10 -1.23 -1.18 121.20 124.24 1s62 s ILE 57 Ca -0.06 -0.20 -0.06 0.00 -0.51 0.00 0.00 60.65 59.82 1s62 s ILE 57 Cb -0.15 -0.83 0.05 0.00 0.15 0.00 0.00 42.46 41.68 1s62 s ILE 57 CO -0.02 -0.24 0.29 -0.75 -2.11 0.00 0.00 174.94 172.11 1s62 s LYS 58 N 2.44 0.24 -0.83 3.50 2.36 -0.64 -4.96 119.74 121.85 1s62 s LYS 58 Ca 0.10 0.63 -0.25 0.00 -2.55 0.00 0.00 55.97 53.90 1s62 s LYS 58 Cb -0.15 -0.08 -0.04 0.00 -1.05 0.00 0.00 37.83 36.52 1s62 s LYS 58 CO -0.20 -0.18 1.90 -2.14 1.55 0.00 0.00 175.35 176.28 1s62 s PRO 59 N 1.48 2.62 0.07 4.03 0.02 -1.26 0.13 135.00 142.09 1s62 s PRO 59 Ca -0.08 -0.09 -0.19 0.00 0.02 0.00 0.00 61.00 60.67 1s62 s PRO 59 Cb -0.10 -4.89 -0.10 0.00 0.02 0.00 0.00 34.50 29.43 1s62 s PRO 59 CO -0.10 -3.16 1.47 1.49 -0.33 0.00 0.00 177.00 176.38 1s62 h GLU 60 N 12.17 0.44 0.00 5.54 4.57 -1.27 -3.47 114.58 132.56 1s62 h GLU 60 Ca 0.00 -0.17 -0.41 0.00 -1.18 0.00 0.00 59.36 57.61 1s62 h GLU 60 Cb 1.05 -0.03 -0.11 0.00 -0.16 0.00 0.00 28.75 29.50 1s62 h GLU 60 CO 1.22 0.67 -0.37 0.41 -1.18 0.00 0.00 179.01 179.76 1s62 n GLY 61 N -0.16 2.81 0.00 1.92 0.00 -0.94 -5.02 105.19 103.80 1s62 n GLY 61 Ca -0.04 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.16 1s62 n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s62 n GLY 62 N -0.58 -3.37 3.67 -0.02 0.00 -1.26 -0.62 105.19 103.01 1s62 n GLY 62 Ca 0.06 -2.13 -0.42 0.00 0.00 0.00 0.00 46.02 43.52 1s62 n GLY 62 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1s62 s ASP 63 N -0.74 6.75 0.22 1.61 -1.08 0.11 -4.90 116.67 118.64 1s62 s ASP 63 Ca 0.00 2.15 -0.08 0.00 -0.52 0.00 0.00 52.55 54.10 1s62 s ASP 63 Cb 0.00 -2.54 0.26 0.00 -1.46 0.00 0.00 42.92 39.18 1s62 s ASP 63 CO 0.00 -0.84 1.82 1.55 0.52 0.00 0.00 175.17 178.22 1s62 h PRO 64 N 8.75 0.73 -0.61 4.34 0.13 -1.92 0.38 132.00 143.80 1s62 h PRO 64 Ca -0.37 -0.04 -0.08 0.00 -0.87 0.00 0.00 66.00 64.64 1s62 h PRO 64 Cb 1.17 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 32.11 1s62 h PRO 64 CO 0.94 0.48 0.07 0.00 -0.23 0.00 0.00 178.00 179.26 1s62 h ALA 65 N 1.36 0.97 -0.11 -0.56 0.00 -1.99 0.12 119.26 119.05 1s62 h ALA 65 Ca 0.32 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 1s62 h ALA 65 Cb 0.19 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1s62 h ALA 65 CO -0.18 0.64 -0.23 1.25 0.00 0.00 0.00 179.25 180.73 1s62 h LEU 66 N 0.94 0.40 -0.71 0.00 5.85 -1.79 -2.85 115.31 117.15 1s62 h LEU 66 Ca 0.18 -0.56 -0.09 0.00 0.84 0.00 0.00 57.88 58.25 1s62 h LEU 66 Cb 0.45 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1s62 h LEU 66 CO 0.02 0.88 -0.00 0.00 -0.34 0.00 0.00 178.44 179.00 1s62 h GLN 68 N 0.91 0.83 -0.22 0.00 1.08 -0.82 -0.79 115.11 116.10 1s62 h GLN 68 Ca 0.16 -0.20 -0.16 0.00 -1.45 0.00 0.00 58.65 57.00 1s62 h GLN 68 Cb 0.53 -0.11 -0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1s62 h GLN 68 CO 0.03 0.79 -0.53 0.00 -0.95 0.00 0.00 178.83 178.17 1s62 h ALA 69 N 1.28 0.65 0.00 3.87 0.00 -1.24 -2.87 119.26 120.94 1s62 h ALA 69 Ca 0.16 -0.51 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1s62 h ALA 69 Cb 0.38 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1s62 h ALA 69 CO 0.01 0.68 -0.16 0.00 0.00 0.00 0.00 179.25 179.79 1s62 h ALA 70 N 0.90 1.53 -0.44 0.00 0.00 -0.25 -1.86 119.26 119.15 1s62 h ALA 70 Ca 0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 1s62 h ALA 70 Cb 1.09 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 1s62 h ALA 70 CO 0.11 0.20 0.26 -0.07 0.00 0.00 0.00 179.25 179.74 1s62 h LEU 71 N 0.00 0.54 -0.54 0.00 3.38 -0.93 0.40 115.31 118.16 1s62 h LEU 71 Ca -0.00 -0.07 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 1s62 h LEU 71 Cb 0.32 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.92 1s62 h LEU 71 CO 0.02 0.45 -0.11 0.00 0.09 0.00 0.00 178.44 178.89 1s62 h ALA 72 N 1.11 0.73 -0.43 1.53 0.00 -1.44 -1.60 119.26 119.17 1s62 h ALA 72 Ca 0.16 -0.35 -0.04 0.00 0.00 0.00 0.00 54.91 54.68 1s62 h ALA 72 Cb 0.01 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1s62 h ALA 72 CO -0.03 0.65 0.11 0.00 0.00 0.00 0.00 179.25 179.98 1s62 h ALA 73 N 0.92 0.56 0.00 0.00 0.00 -0.94 -1.02 119.26 118.78 1s62 h ALA 73 Ca 0.14 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 1s62 h ALA 73 Cb 0.68 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1s62 h ALA 73 CO 0.05 0.23 -0.30 0.00 0.00 0.00 0.00 179.25 179.24 1s62 h ALA 74 N 0.97 1.51 0.00 0.00 0.00 -0.12 -0.73 119.26 120.89 1s62 h ALA 74 Ca 0.13 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 1s62 h ALA 74 Cb 0.30 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1s62 h ALA 74 CO 0.00 0.37 -0.44 0.87 0.00 0.00 0.00 179.25 180.05 1s62 h LYS 75 N 0.00 0.00 0.00 0.00 1.57 -0.91 -2.68 116.57 114.56 1s62 h LYS 75 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1s62 h LYS 75 Cb 0.52 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.83 1s62 h LYS 75 CO 0.04 0.44 -0.34 1.28 -0.57 0.00 0.00 179.45 180.31 1s62 n LEU 76 N -3.43 0.60 -4.85 2.94 4.77 -0.42 -4.83 117.00 111.78 1s62 n LEU 76 Ca 0.00 0.33 -0.33 0.00 -0.03 0.00 0.00 56.01 55.99 1s62 n LEU 76 Cb 0.60 -0.28 -0.06 0.00 -2.33 0.00 0.00 43.42 41.35 1s62 n LEU 76 CO 0.38 -0.06 0.40 0.00 -1.33 0.00 0.00 177.39 176.78 1s62 s ALA 77 N -3.10 3.36 -0.45 -1.18 0.00 -0.39 -4.99 121.76 115.01 1s62 s ALA 77 Ca 0.09 0.03 0.03 0.00 0.00 0.00 0.00 51.96 52.11 1s62 s ALA 77 Cb 0.14 -2.74 0.13 0.00 0.00 0.00 0.00 23.12 20.65 1s62 s ALA 77 CO 0.65 0.35 0.22 0.15 0.00 0.00 0.00 175.76 177.14 1s62 s LYS 78 N -2.83 1.50 0.10 0.00 -0.14 -1.26 -4.95 119.74 112.16 1s62 s LYS 78 Ca 0.52 -2.14 -0.31 0.00 -1.36 0.00 0.00 55.97 52.68 1s62 s LYS 78 Cb -0.11 -2.71 -0.08 0.00 -1.68 0.00 0.00 37.83 33.24 1s62 s LYS 78 CO 0.18 -1.12 1.54 0.42 -0.76 0.00 0.00 175.35 175.61 1s62 s ILE 79 N 0.26 3.03 0.66 2.17 -1.09 -1.26 -4.96 121.20 120.00 1s62 s ILE 79 Ca 0.16 0.64 -0.16 0.00 -2.23 0.00 0.00 60.65 59.06 1s62 s ILE 79 Cb -0.24 -3.41 -0.00 0.00 -1.58 0.00 0.00 42.46 37.23 1s62 s ILE 79 CO -0.02 0.03 1.15 -2.16 -1.23 0.00 0.00 174.94 172.70 1s62 s PRO 80 N 1.76 2.72 0.03 2.79 0.04 -1.26 -4.39 135.00 136.70 1s62 s PRO 80 Ca 0.69 1.55 -0.30 0.00 0.04 0.00 0.00 61.00 62.99 1s62 s PRO 80 Cb -0.40 -1.93 -0.08 0.00 0.04 0.00 0.00 34.50 32.14 1s62 s PRO 80 CO 0.31 -1.34 1.78 0.21 0.04 0.00 0.00 177.00 178.00 1s62 s LYS 81 N -3.86 4.17 -0.47 4.56 2.36 -1.26 -4.66 119.74 120.58 1s62 s LYS 81 Ca 0.71 2.43 -0.45 0.00 -2.55 0.00 0.00 55.97 56.10 1s62 s LYS 81 Cb -0.24 -3.88 -0.19 0.00 -1.05 0.00 0.00 37.83 32.47 1s62 s LYS 81 CO 0.40 -0.85 1.71 -2.30 1.55 0.00 0.00 175.35 175.85 1s62 n PRO 82 N 6.64 0.18 0.00 4.03 -0.02 -1.26 -4.92 135.00 139.65 1s62 n PRO 82 Ca 0.18 0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.72 1s62 n PRO 82 Cb 0.41 -1.60 0.00 0.00 -0.02 0.00 0.00 33.50 32.28 1s62 n PRO 82 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 1s62 n PRO 83 N 4.76 0.00 -2.43 0.52 -0.05 -1.26 -4.79 135.00 131.75 1s62 n PRO 83 Ca 0.34 0.23 -0.42 0.00 -0.05 0.00 0.00 63.50 63.59 1s62 n PRO 83 Cb -0.03 -0.74 -0.03 0.00 -0.05 0.00 0.00 33.50 32.66 1s62 n PRO 83 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 175.50 174.33 1s62 s SER 84 N -1.90 7.02 0.50 3.54 0.01 -1.26 -4.91 113.70 116.69 1s62 s SER 84 Ca 0.00 1.85 0.22 0.00 1.31 0.00 0.00 55.95 59.33 1s62 s SER 84 Cb 0.00 -2.56 1.29 0.00 0.21 0.00 0.00 66.02 64.96 1s62 s SER 84 CO 0.00 -0.61 2.05 0.06 0.41 0.00 0.00 173.24 175.15 1s62 h GLN 85 N 7.54 0.00 0.00 12.44 3.07 -2.01 -0.73 115.11 135.43 1s62 h GLN 85 Ca -0.34 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.37 1s62 h GLN 85 Cb 1.16 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.72 1s62 h GLN 85 CO 0.89 0.14 -0.12 0.00 0.09 0.00 0.00 178.83 179.83 1s62 h ALA 86 N 1.86 1.39 0.01 0.06 0.00 -1.99 -1.15 119.26 119.44 1s62 h ALA 86 Ca -0.00 -0.11 -0.19 0.00 0.00 0.00 0.00 54.91 54.61 1s62 h ALA 86 Cb 0.31 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1s62 h ALA 86 CO 0.02 0.15 -0.91 -0.24 0.00 0.00 0.00 179.25 178.27 1s62 h VAL 87 N 0.00 1.61 0.14 0.00 3.04 -1.52 -3.16 116.25 116.36 1s62 h VAL 87 Ca -0.00 -2.99 -0.29 0.00 -1.01 0.00 0.00 66.70 62.41 1s62 h VAL 87 Cb 0.29 2.63 0.02 0.00 -2.01 0.00 0.00 31.29 32.23 1s62 h VAL 87 CO 0.02 0.86 -1.26 0.22 -1.01 0.00 0.00 177.57 176.40 1s62 h TYR 88 N 0.02 0.82 0.00 3.17 3.20 -1.24 -1.54 116.97 121.39 1s62 h TYR 88 Ca -0.02 -0.54 0.00 0.00 3.14 0.00 0.00 58.73 61.31 1s62 h TYR 88 Cb 1.58 -0.05 0.00 0.00 1.54 0.00 0.00 36.73 39.80 1s62 h TYR 88 CO 0.01 1.40 0.00 1.05 -1.64 0.00 0.00 178.16 178.98 1s62 h GLU 89 N 0.19 0.00 0.00 1.82 4.11 -1.32 -1.26 114.58 118.12 1s62 h GLU 89 Ca -0.17 0.00 -0.29 0.00 0.07 0.00 0.00 59.36 58.97 1s62 h GLU 89 Cb 1.94 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 31.15 1s62 h GLU 89 CO 0.23 0.00 -1.57 0.28 0.07 0.00 0.00 179.01 178.02 1s62 n VAL 90 N -2.88 1.54 0.18 -1.06 0.31 -1.19 -4.32 118.33 110.91 1s62 n VAL 90 Ca 0.00 -0.13 -0.05 0.00 -0.01 0.00 0.00 64.34 64.15 1s62 n VAL 90 Cb 0.23 -1.99 0.10 0.00 -0.91 0.00 0.00 33.84 31.28 1s62 n VAL 90 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 1s62 n PHE 91 N -4.35 1.06 0.11 3.52 3.72 -0.58 -3.96 117.46 116.98 1s62 n PHE 91 Ca -0.37 -0.75 -0.03 0.00 -0.05 0.00 0.00 57.45 56.25 1s62 n PHE 91 Cb 0.74 -0.43 0.12 0.00 -0.94 0.00 0.00 39.48 38.98 1s62 n PHE 91 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 1s62 h LYS 92 N 0.84 0.09 -0.15 -1.08 3.64 -1.42 -3.30 116.57 115.19 1s62 h LYS 92 Ca 0.16 -0.07 -0.19 0.00 -1.27 0.00 0.00 60.65 59.28 1s62 h LYS 92 Cb 1.49 0.01 -0.25 0.00 -0.41 0.00 0.00 32.23 33.07 1s62 h LYS 92 CO 0.34 0.72 -0.61 0.27 -2.27 0.00 0.00 179.45 177.90 1s62 n ASN 93 N -3.78 -0.23 -4.32 4.20 6.94 -1.26 -3.47 115.26 113.35 1s62 n ASN 93 Ca -0.02 -2.12 -0.43 0.00 -0.02 0.00 0.00 54.58 52.00 1s62 n ASN 93 Cb 0.66 0.19 -0.08 0.00 -2.36 0.00 0.00 39.78 38.19 1s62 n ASN 93 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1s62 s ALA 94 N -1.24 3.47 0.63 -2.53 0.00 -1.25 -4.94 121.76 115.89 1s62 s ALA 94 Ca 0.16 -2.24 -0.15 0.00 0.00 0.00 0.00 51.96 49.72 1s62 s ALA 94 Cb 0.36 -2.95 -0.02 0.00 0.00 0.00 0.00 23.12 20.52 1s62 s ALA 94 CO -0.09 -1.77 1.08 -2.14 0.00 0.00 0.00 175.76 172.84 1s62 s PRO 95 N 1.54 3.06 -0.17 0.00 0.02 -1.26 -4.59 135.00 133.60 1s62 s PRO 95 Ca 0.04 1.28 -0.10 0.00 0.02 0.00 0.00 61.00 62.23 1s62 s PRO 95 Cb -0.25 -1.99 -0.05 0.00 0.02 0.00 0.00 34.50 32.23 1s62 s PRO 95 CO 0.04 -1.03 0.17 -1.17 -0.33 0.00 0.00 177.00 174.68 1s62 s LEU 96 N -4.72 4.26 -0.26 -5.54 1.98 -0.32 -4.88 118.68 109.20 1s62 s LEU 96 Ca 0.65 0.35 -0.18 0.00 -2.89 0.00 0.00 54.13 52.05 1s62 s LEU 96 Cb -0.18 -2.15 -0.03 0.00 0.66 0.00 0.00 46.19 44.50 1s62 s LEU 96 CO 0.40 0.22 0.52 1.51 -1.89 0.00 0.00 176.35 177.11 1s62 s ASP 97 N 0.04 6.44 0.00 3.68 -4.77 -1.26 -1.97 116.67 118.84 1s62 s ASP 97 Ca 0.11 0.53 0.07 0.00 -3.30 0.00 0.00 52.55 49.96 1s62 s ASP 97 Cb -0.12 -2.28 -0.03 0.00 -1.09 0.00 0.00 42.92 39.40 1s62 s ASP 97 CO 0.01 -0.29 -0.20 0.12 0.70 0.00 0.00 175.17 175.51 1s62 s PHE 98 N 2.31 2.51 -0.04 2.11 5.36 0.63 -5.00 117.98 125.85 1s62 s PHE 98 Ca 0.21 -0.29 -0.07 0.00 -0.96 0.00 0.00 56.93 55.82 1s62 s PHE 98 Cb -0.16 -1.51 0.01 0.00 -0.34 0.00 0.00 43.02 41.03 1s62 s PHE 98 CO 0.09 0.15 0.17 0.21 -1.46 0.00 0.00 175.22 174.39 1s62 s LYS 99 N -1.03 0.32 -0.40 10.12 2.20 -1.26 -0.88 119.74 128.80 1s62 s LYS 99 Ca 0.12 0.03 -0.32 0.00 -0.36 0.00 0.00 55.97 55.45 1s62 s LYS 99 Cb -0.10 0.14 -0.10 0.00 -1.51 0.00 0.00 37.83 36.26 1s62 s LYS 99 CO 0.02 -0.06 2.28 -2.30 -0.36 0.00 0.00 175.35 174.93 1s62 n PRO 100 N 2.42 1.16 -1.96 4.03 -0.02 -1.26 -4.81 135.00 134.56 1s62 n PRO 100 Ca -0.16 0.26 -0.32 0.00 -2.02 0.00 0.00 63.50 61.26 1s62 n PRO 100 Cb 0.58 -2.72 -0.04 0.00 -0.02 0.00 0.00 33.50 31.29 1s62 n PRO 100 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 1s62 s HIS 101 N 8.57 1.62 0.00 6.00 3.76 -1.26 -4.94 115.29 129.04 1s62 s HIS 101 Ca 1.08 0.89 0.00 0.00 -0.15 0.00 0.00 55.06 56.88 1s62 s HIS 101 Cb -0.66 -3.98 0.00 0.00 1.11 0.00 0.00 32.58 29.05 1s62 s HIS 101 CO 0.42 -2.07 0.00 1.58 -0.85 0.00 0.00 174.74 173.82