#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s62 n GLU 2 N 0.00 0.28 -0.90 0.00 4.71 -1.26 -5.08 120.64 118.39 1s62 n GLU 2 Ca 0.00 -0.23 0.12 0.00 -0.01 0.00 0.00 57.16 57.04 1s62 n GLU 2 Cb 0.00 -1.50 -0.04 0.00 -1.01 0.00 0.00 31.44 28.90 1s62 n GLU 2 CO 0.00 0.00 0.00 1.19 0.09 0.00 0.00 177.13 178.41 1s62 n PHE 3 N -1.16 -2.30 0.50 -0.32 3.72 -1.26 -4.35 117.46 112.30 1s62 n PHE 3 Ca 0.05 1.18 0.11 0.00 -0.05 0.00 0.00 57.45 58.74 1s62 n PHE 3 Cb 0.36 -2.09 0.05 0.00 -0.94 0.00 0.00 39.48 36.86 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 -3.34 -1.28 3.16 1.37 0.00 -1.26 -4.72 105.19 99.12 1s62 n GLY 4 Ca -0.01 -0.35 0.01 0.00 0.00 0.00 0.00 46.02 45.67 1s62 n GLY 4 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1s62 s ASN 5 N -4.16 -1.41 0.05 1.61 2.47 -1.26 -4.11 114.94 108.13 1s62 s ASN 5 Ca 0.03 -0.39 0.08 0.00 0.42 0.00 0.00 52.86 53.00 1s62 s ASN 5 Cb 0.14 1.92 -0.23 0.00 -1.45 0.00 0.00 41.25 41.63 1s62 s ASN 5 CO 0.78 -0.23 1.00 0.74 -3.72 0.00 0.00 177.10 175.67 1s62 h THR 6 N 5.46 1.33 0.00 -5.21 2.02 -1.85 -3.46 112.91 111.20 1s62 h THR 6 Ca 0.02 -3.09 0.00 0.00 0.77 0.00 0.00 66.41 64.11 1s62 h THR 6 Cb 1.18 2.68 0.00 0.00 -1.74 0.00 0.00 68.15 70.27 1s62 h THR 6 CO 0.13 0.78 0.00 1.17 0.37 0.00 0.00 175.52 177.97 1s62 n LYS 7 N -3.25 0.00 -2.89 6.66 3.00 -1.26 -5.03 118.16 115.39 1s62 n LYS 7 Ca -0.08 0.00 -0.13 0.00 -0.00 0.00 0.00 58.31 58.10 1s62 n LYS 7 Cb 0.99 0.00 0.03 0.00 0.00 0.00 0.00 35.03 36.05 1s62 n LYS 7 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 1s62 n ASN 8 N -2.64 -1.65 -3.53 3.14 2.85 -1.26 -5.13 115.26 107.03 1s62 n ASN 8 Ca 0.00 -3.26 -0.22 0.00 -0.11 0.00 0.00 54.58 50.99 1s62 n ASN 8 Cb 0.00 1.06 -0.06 0.00 1.24 0.00 0.00 39.78 42.01 1s62 n ASN 8 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1s62 n ASN 9 N 1.05 1.03 0.00 1.20 6.94 -1.26 -4.90 115.26 119.32 1s62 n ASN 9 Ca 0.13 -2.92 0.00 0.00 -0.02 0.00 0.00 54.58 51.77 1s62 n ASN 9 Cb 0.63 0.96 0.00 0.00 -2.36 0.00 0.00 39.78 39.02 1s62 n ASN 9 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1s62 n GLY 10 N -0.45 0.98 0.52 4.83 0.00 -1.26 -4.70 105.19 105.11 1s62 n GLY 10 Ca -0.04 0.00 -0.02 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 n ALA 11 N -0.62 1.71 0.06 4.61 0.00 -1.26 -4.96 120.51 120.06 1s62 n ALA 11 Ca 0.00 -0.16 0.06 0.00 0.00 0.00 0.00 53.44 53.34 1s62 n ALA 11 Cb 0.00 -0.10 -0.05 0.00 0.00 0.00 0.00 19.45 19.30 1s62 n ALA 11 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1s62 n SER 12 N 0.00 0.83 0.00 0.00 7.64 -1.26 -4.99 113.62 115.84 1s62 n SER 12 Ca -0.07 0.34 0.00 0.00 1.01 0.00 0.00 58.87 60.16 1s62 n SER 12 Cb 0.43 0.34 0.00 0.00 -1.01 0.00 0.00 64.21 63.97 1s62 n SER 12 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1s62 n GLY 13 N 1.29 3.34 0.26 0.23 0.00 -1.26 -4.85 105.19 104.21 1s62 n GLY 13 Ca -0.05 -0.97 0.17 0.00 0.00 0.00 0.00 46.02 45.17 1s62 n GLY 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s62 h ALA 14 N 0.00 1.00 -0.10 4.61 0.00 -1.97 0.87 119.26 123.67 1s62 h ALA 14 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1s62 h ALA 14 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1s62 h ALA 14 CO 0.00 0.00 -0.11 0.38 0.00 0.00 0.00 179.25 179.52 1s62 h ASP 15 N 0.00 0.27 -0.41 0.00 3.04 -1.97 -0.11 116.42 117.24 1s62 h ASP 15 Ca 0.00 -0.50 -0.14 0.00 -3.24 0.00 0.00 57.03 53.15 1s62 h ASP 15 Cb 0.28 -0.08 -0.01 0.00 -1.04 0.00 0.00 39.33 38.49 1s62 h ASP 15 CO 0.00 0.72 -0.29 0.40 -2.04 0.00 0.00 179.24 178.03 1s62 h ILE 16 N -0.17 1.27 0.00 4.15 2.04 -1.75 -2.57 117.51 120.48 1s62 h ILE 16 Ca 0.01 -1.45 -0.02 0.00 1.00 0.00 0.00 64.86 64.40 1s62 h ILE 16 Cb 0.65 1.24 -0.00 0.00 -0.74 0.00 0.00 36.82 37.96 1s62 h ILE 16 CO 0.03 0.49 -0.10 -1.13 0.00 0.00 0.00 178.15 177.44 1s62 h ASN 17 N 0.79 0.00 -0.03 1.72 -0.73 -0.81 -1.06 115.58 115.47 1s62 h ASN 17 Ca 0.09 0.00 -0.14 0.00 1.87 0.00 0.00 56.30 58.12 1s62 h ASN 17 Cb 0.86 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.44 1s62 h ASN 17 CO 0.08 0.10 -0.44 -1.13 -0.37 0.00 0.00 177.43 175.67 1s62 h ASN 18 N 0.00 0.61 0.35 1.15 -1.24 -0.60 0.17 115.58 116.02 1s62 h ASN 18 Ca -0.00 -0.28 -0.10 0.00 0.71 0.00 0.00 56.30 56.62 1s62 h ASN 18 Cb 0.22 -0.17 -0.01 0.00 0.73 0.00 0.00 38.32 39.09 1s62 h ASN 18 CO 0.01 0.96 -0.44 1.88 -1.29 0.00 0.00 177.43 178.56 1s62 h TYR 19 N 0.46 0.13 -0.05 0.67 0.05 -1.05 0.28 116.97 117.45 1s62 h TYR 19 Ca 0.03 -0.04 -0.17 0.00 0.05 0.00 0.00 58.73 58.61 1s62 h TYR 19 Cb 0.95 -0.03 -0.01 0.00 1.01 0.00 0.00 36.73 38.66 1s62 h TYR 19 CO 0.04 0.53 -0.71 0.00 -1.05 0.00 0.00 178.16 176.97 1s62 h ALA 20 N 1.47 0.70 -0.10 3.88 0.00 -1.07 -3.13 119.26 121.01 1s62 h ALA 20 Ca 0.01 -0.61 -0.11 0.00 0.00 0.00 0.00 54.91 54.20 1s62 h ALA 20 Cb 0.81 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1s62 h ALA 20 CO 0.06 0.79 -0.43 0.78 0.00 0.00 0.00 179.25 180.45 1s62 h GLY 21 N 1.53 0.24 1.98 0.00 0.00 0.28 -2.91 103.07 104.20 1s62 h GLY 21 Ca -0.02 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.07 1s62 h GLY 21 CO 0.11 0.21 0.01 0.06 0.00 0.00 0.00 176.54 176.93 1s62 h GLN 22 N 0.18 0.02 0.01 4.80 -0.00 -0.91 0.27 115.11 119.49 1s62 h GLN 22 Ca 0.01 -0.00 -0.23 0.00 -0.00 0.00 0.00 58.65 58.44 1s62 h GLN 22 Cb 0.84 -0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.31 1s62 h GLN 22 CO 0.07 0.02 -0.96 0.82 -0.00 0.00 0.00 178.83 178.77 1s62 h ILE 23 N 0.02 1.43 -0.30 1.86 2.04 -1.61 -2.50 117.51 118.45 1s62 h ILE 23 Ca 0.01 -2.54 -0.01 0.00 1.00 0.00 0.00 64.86 63.31 1s62 h ILE 23 Cb 0.00 2.48 -0.01 0.00 -0.74 0.00 0.00 36.82 38.55 1s62 h ILE 23 CO -0.00 0.75 0.15 0.11 0.00 0.00 0.00 178.15 179.16 1s62 h LYS 24 N 0.19 0.43 -0.20 2.37 1.57 -0.90 -2.51 116.57 117.53 1s62 h LYS 24 Ca -0.08 -0.06 -0.12 0.00 -1.87 0.00 0.00 60.65 58.52 1s62 h LYS 24 Cb 1.60 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.82 1s62 h LYS 24 CO 0.16 0.40 -0.38 0.77 -0.57 0.00 0.00 179.45 179.83 1s62 h SER 25 N 0.35 0.46 -0.17 0.86 0.02 -1.21 -2.93 113.55 110.93 1s62 h SER 25 Ca 0.10 -0.19 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 1s62 h SER 25 Cb 0.11 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 62.51 1s62 h SER 25 CO -0.01 0.80 0.07 0.00 -1.14 0.00 0.00 176.83 176.55 1s62 h ALA 26 N 1.22 1.71 -0.14 3.77 0.00 -1.19 -2.60 119.26 122.03 1s62 h ALA 26 Ca 0.04 -0.08 -0.10 0.00 0.00 0.00 0.00 54.91 54.77 1s62 h ALA 26 Cb 0.84 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1s62 h ALA 26 CO 0.07 0.23 -0.34 0.82 0.00 0.00 0.00 179.25 180.03 1s62 h ILE 27 N 0.31 1.28 -0.68 0.00 2.04 -1.26 -3.07 117.51 116.14 1s62 h ILE 27 Ca 0.08 -1.36 -0.08 0.00 1.00 0.00 0.00 64.86 64.50 1s62 h ILE 27 Cb 0.09 1.55 -0.03 0.00 -0.74 0.00 0.00 36.82 37.70 1s62 h ILE 27 CO -0.01 0.41 0.11 -0.08 0.00 0.00 0.00 178.15 178.59 1s62 h GLU 28 N 0.25 1.12 -0.30 2.37 4.57 -1.54 -2.20 114.58 118.86 1s62 h GLU 28 Ca 0.03 -0.30 0.00 0.00 -1.18 0.00 0.00 59.36 57.91 1s62 h GLU 28 Cb 0.72 -0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.18 1s62 h GLU 28 CO 0.06 1.02 0.00 -1.13 -1.18 0.00 0.00 179.01 177.78 1s62 n SER 29 N -4.22 0.30 -0.01 1.04 3.41 -1.16 -0.29 113.62 112.70 1s62 n SER 29 Ca 0.04 -1.44 0.00 0.00 -0.26 0.00 0.00 58.87 57.22 1s62 n SER 29 Cb 0.29 -0.15 -0.00 0.00 -0.26 0.00 0.00 64.21 64.09 1s62 n SER 29 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1s62 n LYS 30 N -0.24 5.64 0.03 4.33 4.01 -0.83 -4.85 118.16 126.26 1s62 n LYS 30 Ca 0.00 -0.08 0.00 0.00 -0.51 0.00 0.00 58.31 57.72 1s62 n LYS 30 Cb 0.07 -0.61 0.00 0.00 -0.51 0.00 0.00 35.03 33.99 1s62 n LYS 30 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 1s62 n PHE 31 N -0.86 -0.19 -1.91 2.13 7.35 -0.65 -4.97 117.46 118.35 1s62 n PHE 31 Ca 0.00 0.03 0.00 0.00 -0.76 0.00 0.00 57.45 56.73 1s62 n PHE 31 Cb 0.01 0.07 0.00 0.00 0.35 0.00 0.00 39.48 39.92 1s62 n PHE 31 CO 0.00 0.00 0.00 0.98 -0.76 0.00 0.00 176.76 176.98 1s62 n TYR 32 N -3.03 0.00 0.33 -5.13 9.36 0.61 -4.76 117.16 114.54 1s62 n TYR 32 Ca 0.00 0.00 -0.01 0.00 3.32 0.00 0.00 57.90 61.21 1s62 n TYR 32 Cb 0.00 0.00 0.11 0.00 -0.63 0.00 0.00 39.34 38.82 1s62 n TYR 32 CO 0.00 0.00 0.00 -0.40 0.22 0.00 0.00 176.86 176.68 1s62 n ASP 33 N 0.00 2.82 0.09 2.98 5.75 -1.26 -3.24 116.55 123.69 1s62 n ASP 33 Ca 0.00 -2.39 -0.15 0.00 -0.01 0.00 0.00 54.79 52.24 1s62 n ASP 33 Cb 0.00 -0.58 -0.09 0.00 -1.03 0.00 0.00 41.12 39.42 1s62 n ASP 33 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1s62 h ALA 34 N 2.31 0.22 0.00 2.12 0.00 -1.88 -2.88 119.26 119.15 1s62 h ALA 34 Ca 0.08 -0.80 0.00 0.00 0.00 0.00 0.00 54.91 54.19 1s62 h ALA 34 Cb 1.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1s62 h ALA 34 CO 0.24 0.89 0.00 0.77 0.00 0.00 0.00 179.25 181.15 1s62 h SER 35 N 0.15 0.00 -0.23 0.00 0.02 -1.87 -3.30 113.55 108.32 1s62 h SER 35 Ca -0.11 0.00 -0.70 0.00 -0.84 0.00 0.00 61.79 60.14 1s62 h SER 35 Cb 1.79 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 64.29 1s62 h SER 35 CO 0.19 0.00 3.23 -1.20 -1.14 0.00 0.00 176.83 177.91 1s62 n SER 36 N -2.69 6.03 -0.54 3.07 7.64 -1.09 -4.15 113.62 121.90 1s62 n SER 36 Ca 0.00 -2.80 0.00 0.00 1.01 0.00 0.00 58.87 57.09 1s62 n SER 36 Cb 0.20 -1.58 0.00 0.00 -1.01 0.00 0.00 64.21 61.82 1s62 n SER 36 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1s62 n TYR 37 N 4.66 0.00 -3.61 1.43 4.19 -1.25 -4.95 117.16 117.63 1s62 n TYR 37 Ca 0.61 0.00 -0.04 0.00 3.31 0.00 0.00 57.90 61.78 1s62 n TYR 37 Cb 0.32 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 40.12 1s62 n TYR 37 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 1s62 s ALA 38 N -3.68 -2.09 -0.88 2.98 0.00 -1.26 -4.72 121.76 112.12 1s62 s ALA 38 Ca 0.00 1.71 -0.00 0.00 0.00 0.00 0.00 51.96 53.66 1s62 s ALA 38 Cb 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 23.12 22.64 1s62 s ALA 38 CO 0.00 -0.50 0.03 0.41 0.00 0.00 0.00 175.76 175.71 1s62 n GLY 39 N 0.10 -0.04 3.22 0.00 0.00 -1.26 -5.02 105.19 102.18 1s62 n GLY 39 Ca 0.00 -0.44 -0.13 0.00 0.00 0.00 0.00 46.02 45.46 1s62 n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s62 s LYS 40 N -4.58 1.02 -0.02 1.61 -0.14 -1.26 -5.08 119.74 111.30 1s62 s LYS 40 Ca 0.02 -1.46 -0.01 0.00 -1.36 0.00 0.00 55.97 53.15 1s62 s LYS 40 Cb -0.01 -0.26 0.00 0.00 -1.68 0.00 0.00 37.83 35.89 1s62 s LYS 40 CO 0.02 -0.09 0.04 0.95 -0.76 0.00 0.00 175.35 175.51 1s62 s THR 41 N -3.64 -0.00 -0.44 2.17 -4.23 -1.26 -4.58 115.64 103.67 1s62 s THR 41 Ca 0.20 0.01 0.04 0.00 -1.18 0.00 0.00 61.69 60.76 1s62 s THR 41 Cb 0.06 -0.07 0.17 0.00 1.34 0.00 0.00 72.50 74.00 1s62 s THR 41 CO 0.01 0.00 0.36 0.00 -0.54 0.00 0.00 174.62 174.46 1s62 s THR 43 N -0.14 3.81 -0.18 0.00 2.01 -1.26 0.12 115.64 120.01 1s62 s THR 43 Ca 0.32 1.03 -0.02 0.00 0.31 0.00 0.00 61.69 63.34 1s62 s THR 43 Cb 0.04 -3.66 -0.01 0.00 0.01 0.00 0.00 72.50 68.87 1s62 s THR 43 CO -0.19 -0.07 -0.10 -0.76 -0.69 0.00 0.00 174.62 172.81 1s62 s LEU 44 N 3.56 2.75 -1.06 4.42 1.43 -0.07 0.15 118.68 129.86 1s62 s LEU 44 Ca 0.66 -0.38 -0.22 0.00 -1.03 0.00 0.00 54.13 53.16 1s62 s LEU 44 Cb -0.29 -1.66 0.06 0.00 0.03 0.00 0.00 46.19 44.33 1s62 s LEU 44 CO 0.24 0.07 1.47 -0.13 0.23 0.00 0.00 176.35 178.23 1s62 s ARG 45 N 0.94 3.67 0.16 1.70 3.00 0.10 -2.52 118.95 126.00 1s62 s ARG 45 Ca -0.02 -1.35 0.08 0.00 0.00 0.00 0.00 55.73 54.45 1s62 s ARG 45 Cb -0.15 -5.35 -0.04 0.00 0.00 0.00 0.00 34.95 29.42 1s62 s ARG 45 CO -0.00 -2.17 -0.10 0.96 0.00 0.00 0.00 175.30 173.99 1s62 s ILE 46 N 4.59 3.25 -0.14 1.52 -4.36 -1.26 -2.05 121.20 122.76 1s62 s ILE 46 Ca 0.46 -1.53 -0.04 0.00 -0.26 0.00 0.00 60.65 59.28 1s62 s ILE 46 Cb 0.00 -2.58 0.05 0.00 1.25 0.00 0.00 42.46 41.19 1s62 s ILE 46 CO -0.07 -0.04 0.09 -0.54 0.24 0.00 0.00 174.94 174.62 1s62 s LYS 47 N -2.63 0.03 -0.29 0.37 1.02 -0.93 -3.56 119.74 113.76 1s62 s LYS 47 Ca 0.24 0.06 -0.15 0.00 0.02 0.00 0.00 55.97 56.13 1s62 s LYS 47 Cb -0.10 -1.45 -0.03 0.00 -0.52 0.00 0.00 37.83 35.74 1s62 s LYS 47 CO 0.15 -0.58 0.39 -1.17 -0.92 0.00 0.00 175.35 173.22 1s62 s LEU 48 N 2.16 4.14 0.78 3.17 2.96 -0.79 -0.69 118.68 130.41 1s62 s LEU 48 Ca 0.03 0.18 -0.11 0.00 -0.22 0.00 0.00 54.13 54.01 1s62 s LEU 48 Cb -0.15 -2.44 0.07 0.00 0.50 0.00 0.00 46.19 44.17 1s62 s LEU 48 CO -0.08 -0.25 1.11 0.00 -1.32 0.00 0.00 176.35 175.82 1s62 s ALA 49 N 2.11 2.12 0.05 5.97 0.00 0.86 -3.40 121.76 129.47 1s62 s ALA 49 Ca 0.15 0.40 0.23 0.00 0.00 0.00 0.00 51.96 52.74 1s62 s ALA 49 Cb -0.16 -3.32 1.23 0.00 0.00 0.00 0.00 23.12 20.87 1s62 s ALA 49 CO 0.11 -1.91 1.67 -1.35 0.00 0.00 0.00 175.76 174.27 1s62 h PRO 50 N -1.08 0.00 -0.01 0.00 0.11 -1.96 0.16 132.00 129.22 1s62 h PRO 50 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 1s62 h PRO 50 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1s62 h PRO 50 CO 0.50 0.00 -0.03 -3.47 -0.21 0.00 0.00 178.00 174.78 1s62 n ASP 51 N -2.35 0.96 -1.31 -2.05 -0.08 -1.26 -4.23 116.55 106.22 1s62 n ASP 51 Ca -0.02 -1.22 -0.01 0.00 -1.51 0.00 0.00 54.79 52.04 1s62 n ASP 51 Cb 0.15 0.00 0.01 0.00 2.34 0.00 0.00 41.12 43.62 1s62 n ASP 51 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1s62 n GLY 52 N 1.15 0.49 3.20 0.27 0.00 0.54 -4.69 105.19 106.17 1s62 n GLY 52 Ca 0.19 -0.37 -0.13 0.00 0.00 0.00 0.00 46.02 45.71 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 -3.81 0.38 -0.51 1.61 0.23 -1.24 -4.86 119.30 111.11 1s62 s MET 53 Ca 0.01 0.39 -0.24 0.00 -1.03 0.00 0.00 55.69 54.82 1s62 s MET 53 Cb -0.00 0.18 0.04 0.00 -1.53 0.00 0.00 34.83 33.52 1s62 s MET 53 CO 0.05 -0.05 0.92 -0.51 -2.03 0.00 0.00 175.02 173.40 1s62 s LEU 54 N 0.07 4.09 0.10 0.18 1.02 -1.26 -0.10 118.68 122.78 1s62 s LEU 54 Ca -0.01 -0.18 -0.08 0.00 0.02 0.00 0.00 54.13 53.88 1s62 s LEU 54 Cb -0.02 -2.96 -0.18 0.00 0.02 0.00 0.00 46.19 43.05 1s62 s LEU 54 CO 0.01 -1.14 1.23 -0.07 0.02 0.00 0.00 176.35 176.40 1s62 h LEU 55 N 10.76 0.67 -8.99 1.79 3.38 -1.29 -3.44 115.31 118.19 1s62 h LEU 55 Ca -0.25 -0.57 -0.69 0.00 0.09 0.00 0.00 57.88 56.46 1s62 h LEU 55 Cb 1.08 -0.21 -0.22 0.00 0.09 0.00 0.00 40.66 41.40 1s62 h LEU 55 CO 1.06 1.38 -0.74 -1.81 0.09 0.00 0.00 178.44 178.41 1s62 s ASP 56 N -7.20 4.27 -0.29 -0.43 1.01 -1.23 -4.96 116.67 107.84 1s62 s ASP 56 Ca -0.07 -0.13 0.01 0.00 0.71 0.00 0.00 52.55 53.07 1s62 s ASP 56 Cb 0.08 -0.97 0.19 0.00 1.01 0.00 0.00 42.92 43.22 1s62 s ASP 56 CO 0.89 0.35 0.57 -0.51 0.21 0.00 0.00 175.17 176.68 1s62 s ILE 57 N -0.77 -0.95 -0.03 0.77 2.07 -1.13 -2.18 121.20 118.98 1s62 s ILE 57 Ca 0.12 -0.02 -0.01 0.00 -1.41 0.00 0.00 60.65 59.33 1s62 s ILE 57 Cb -0.11 -0.98 0.03 0.00 0.13 0.00 0.00 42.46 41.53 1s62 s ILE 57 CO 0.01 -0.03 0.05 -0.75 -1.91 0.00 0.00 174.94 172.32 1s62 s LYS 58 N 2.81 -0.04 -0.41 3.50 2.47 -0.87 -4.94 119.74 122.26 1s62 s LYS 58 Ca 0.16 0.27 -0.29 0.00 -1.56 0.00 0.00 55.97 54.55 1s62 s LYS 58 Cb -0.13 -0.31 0.01 0.00 -1.46 0.00 0.00 37.83 35.94 1s62 s LYS 58 CO -0.23 -0.22 1.31 -1.25 0.16 0.00 0.00 175.35 175.13 1s62 s PRO 59 N 1.41 3.68 -0.11 4.03 0.04 -1.26 0.03 135.00 142.83 1s62 s PRO 59 Ca -0.05 0.89 0.15 0.00 0.04 0.00 0.00 61.00 62.03 1s62 s PRO 59 Cb -0.13 -3.96 0.26 0.00 0.04 0.00 0.00 34.50 30.71 1s62 s PRO 59 CO -0.03 -1.43 1.13 0.39 0.04 0.00 0.00 177.00 177.10 1s62 n GLU 60 N 7.86 1.05 0.00 4.56 -0.58 0.12 -4.98 120.64 128.67 1s62 n GLU 60 Ca 0.15 -2.37 0.00 0.00 -0.42 0.00 0.00 57.16 54.52 1s62 n GLU 60 Cb 0.48 -1.29 0.00 0.00 -0.57 0.00 0.00 31.44 30.06 1s62 n GLU 60 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1s62 n GLY 61 N -1.09 0.57 0.00 0.62 0.00 -0.71 -4.58 105.19 100.00 1s62 n GLY 61 Ca 0.13 -1.51 0.02 0.00 0.00 0.00 0.00 46.02 44.66 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 4.95 0.34 3.13 -0.02 0.00 -0.04 -4.79 105.19 108.77 1s62 n GLY 62 Ca 0.00 -0.12 -0.33 0.00 0.00 0.00 0.00 46.02 45.57 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 -1.75 4.36 0.40 1.61 -1.08 -0.51 -4.87 116.67 114.83 1s62 s ASP 63 Ca 0.01 -1.15 0.18 0.00 -0.52 0.00 0.00 52.55 51.06 1s62 s ASP 63 Cb 0.03 -1.61 0.84 0.00 -1.46 0.00 0.00 42.92 40.73 1s62 s ASP 63 CO 0.18 -0.17 1.83 1.55 0.52 0.00 0.00 175.17 179.09 1s62 h PRO 64 N 7.90 0.00 0.02 4.34 0.13 -1.92 -1.88 132.00 140.59 1s62 h PRO 64 Ca -0.26 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1s62 h PRO 64 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1s62 h PRO 64 CO 0.53 0.33 -0.01 0.00 -0.23 0.00 0.00 178.00 178.62 1s62 h ALA 65 N 1.67 -0.03 -0.66 -0.56 0.00 -1.98 -1.92 119.26 115.78 1s62 h ALA 65 Ca -0.00 -0.37 0.06 0.00 0.00 0.00 0.00 54.91 54.59 1s62 h ALA 65 Cb 0.70 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.45 1s62 h ALA 65 CO 0.04 -0.07 0.37 1.25 0.00 0.00 0.00 179.25 180.84 1s62 h LEU 66 N -0.91 0.55 -0.46 0.00 5.85 -1.95 -1.91 115.31 116.48 1s62 h LEU 66 Ca -0.00 0.03 -0.15 0.00 0.84 0.00 0.00 57.88 58.59 1s62 h LEU 66 Cb 0.75 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.69 1s62 h LEU 66 CO 0.00 0.36 -0.40 0.00 -0.34 0.00 0.00 178.44 178.07 1s62 h GLN 68 N 0.69 1.14 0.04 0.00 7.50 -0.90 -2.53 115.11 121.05 1s62 h GLN 68 Ca 0.05 -0.16 -0.23 0.00 0.50 0.00 0.00 58.65 58.81 1s62 h GLN 68 Cb 0.97 -0.21 -0.00 0.00 0.05 0.00 0.00 27.48 28.29 1s62 h GLN 68 CO 0.09 0.87 -1.02 0.00 -1.50 0.00 0.00 178.83 177.27 1s62 h ALA 69 N 1.21 0.31 -0.83 3.87 0.00 -1.32 -3.29 119.26 119.21 1s62 h ALA 69 Ca 0.28 -0.77 0.04 0.00 0.00 0.00 0.00 54.91 54.45 1s62 h ALA 69 Cb 0.10 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 1s62 h ALA 69 CO -0.04 0.90 0.55 0.00 0.00 0.00 0.00 179.25 180.65 1s62 h ALA 70 N 0.75 1.50 -0.70 0.00 0.00 -0.67 -1.80 119.26 118.35 1s62 h ALA 70 Ca -0.09 -0.04 0.08 0.00 0.00 0.00 0.00 54.91 54.87 1s62 h ALA 70 Cb 1.69 -0.28 -0.07 0.00 0.00 0.00 0.00 17.79 19.13 1s62 h ALA 70 CO 0.17 0.41 0.36 -0.07 0.00 0.00 0.00 179.25 180.11 1s62 h LEU 71 N 1.01 0.49 -0.01 0.00 3.38 -1.53 0.18 115.31 118.84 1s62 h LEU 71 Ca 0.33 0.05 -0.18 0.00 0.09 0.00 0.00 57.88 58.18 1s62 h LEU 71 Cb 0.06 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 40.79 1s62 h LEU 71 CO -0.10 0.29 -0.68 0.00 0.09 0.00 0.00 178.44 178.04 1s62 h ALA 72 N 1.40 0.09 -0.63 1.53 0.00 -1.61 -3.06 119.26 116.99 1s62 h ALA 72 Ca 0.33 -0.59 -0.09 0.00 0.00 0.00 0.00 54.91 54.56 1s62 h ALA 72 Cb 0.31 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1s62 h ALA 72 CO -0.24 0.42 0.03 0.00 0.00 0.00 0.00 179.25 179.45 1s62 h ALA 73 N 0.34 0.86 -0.30 0.00 0.00 -1.05 -2.54 119.26 116.58 1s62 h ALA 73 Ca -0.08 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.43 1s62 h ALA 73 Cb 1.38 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 1s62 h ALA 73 CO 0.13 0.67 -0.21 0.00 0.00 0.00 0.00 179.25 179.85 1s62 h ALA 74 N 1.02 1.08 0.00 0.00 0.00 -0.74 -1.99 119.26 118.62 1s62 h ALA 74 Ca 0.18 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 1s62 h ALA 74 Cb 0.53 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1s62 h ALA 74 CO 0.03 0.56 -0.19 0.87 0.00 0.00 0.00 179.25 180.52 1s62 h LYS 75 N 0.50 0.00 -0.01 0.00 1.57 -1.41 -2.27 116.57 114.95 1s62 h LYS 75 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 1s62 h LYS 75 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.95 1s62 h LYS 75 CO 0.05 0.19 -0.22 1.28 -0.57 0.00 0.00 179.45 180.17 1s62 n LEU 76 N -3.35 1.40 -4.90 2.94 4.77 -0.91 -4.93 117.00 112.02 1s62 n LEU 76 Ca 0.00 -0.43 -0.29 0.00 -0.03 0.00 0.00 56.01 55.25 1s62 n LEU 76 Cb 0.41 -0.07 0.08 0.00 -2.33 0.00 0.00 43.42 41.50 1s62 n LEU 76 CO 0.32 0.25 0.78 0.00 -1.33 0.00 0.00 177.39 177.41 1s62 s ALA 77 N -2.36 2.73 -0.45 -1.18 0.00 -0.80 -5.01 121.76 114.69 1s62 s ALA 77 Ca 0.27 -0.56 -0.15 0.00 0.00 0.00 0.00 51.96 51.52 1s62 s ALA 77 Cb 0.19 -2.98 0.06 0.00 0.00 0.00 0.00 23.12 20.40 1s62 s ALA 77 CO 0.48 -1.51 0.36 0.21 0.00 0.00 0.00 175.76 175.29 1s62 s LYS 78 N -5.51 2.95 -0.21 0.00 2.47 -1.26 -5.04 119.74 113.14 1s62 s LYS 78 Ca 0.61 -1.26 0.01 0.00 -1.56 0.00 0.00 55.97 53.77 1s62 s LYS 78 Cb -0.11 -4.06 0.03 0.00 -1.46 0.00 0.00 37.83 32.23 1s62 s LYS 78 CO 0.50 -0.94 -0.16 0.42 0.16 0.00 0.00 175.35 175.33 1s62 s ILE 79 N 1.64 2.20 0.88 5.43 1.09 -1.26 -4.86 121.20 126.31 1s62 s ILE 79 Ca 0.04 -1.12 -0.13 0.00 -1.10 0.00 0.00 60.65 58.33 1s62 s ILE 79 Cb -0.23 -2.04 0.13 0.00 -1.06 0.00 0.00 42.46 39.26 1s62 s ILE 79 CO 0.07 0.35 1.21 -2.16 -0.10 0.00 0.00 174.94 174.32 1s62 s PRO 80 N 1.25 1.38 -0.06 2.79 0.04 -1.26 -4.89 135.00 134.24 1s62 s PRO 80 Ca 0.01 -0.01 -0.30 0.00 0.04 0.00 0.00 61.00 60.74 1s62 s PRO 80 Cb -0.15 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 1s62 s PRO 80 CO -0.10 -1.98 1.25 0.21 0.04 0.00 0.00 177.00 176.43 1s62 s LYS 81 N -5.62 4.32 -0.22 4.56 2.20 -1.26 -4.62 119.74 119.10 1s62 s LYS 81 Ca 0.66 1.73 -0.34 0.00 -0.36 0.00 0.00 55.97 57.66 1s62 s LYS 81 Cb -0.10 -3.60 -0.11 0.00 -1.51 0.00 0.00 37.83 32.52 1s62 s LYS 81 CO 0.51 -0.52 2.03 -2.30 -0.36 0.00 0.00 175.35 174.71 1s62 n PRO 82 N 5.48 1.65 0.00 4.03 -0.02 -1.26 -4.91 135.00 139.97 1s62 n PRO 82 Ca 0.12 0.54 0.00 0.00 -2.02 0.00 0.00 63.50 62.14 1s62 n PRO 82 Cb 0.45 -2.61 0.00 0.00 -0.02 0.00 0.00 33.50 31.32 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 7.40 0.00 -1.72 0.52 -0.05 -1.26 -4.84 135.00 135.05 1s62 n PRO 83 Ca 0.31 0.09 -0.43 0.00 -0.05 0.00 0.00 63.50 63.42 1s62 n PRO 83 Cb 0.28 -0.42 -0.02 0.00 -0.05 0.00 0.00 33.50 33.29 1s62 n PRO 83 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 175.50 175.88 1s62 n SER 84 N -1.64 3.58 -0.17 3.54 7.64 -1.26 -4.80 113.62 120.51 1s62 n SER 84 Ca 0.00 1.14 0.04 0.00 1.01 0.00 0.00 58.87 61.06 1s62 n SER 84 Cb 0.00 -1.55 0.32 0.00 -1.01 0.00 0.00 64.21 61.97 1s62 n SER 84 CO 0.00 0.00 0.00 0.06 -3.01 0.00 0.00 175.04 172.09 1s62 h GLN 85 N 4.78 0.81 -0.22 1.43 3.07 -1.98 0.20 115.11 123.21 1s62 h GLN 85 Ca -0.46 -0.05 -0.01 0.00 0.09 0.00 0.00 58.65 58.22 1s62 h GLN 85 Cb 1.24 -0.18 -0.01 0.00 0.08 0.00 0.00 27.48 28.60 1s62 h GLN 85 CO 0.80 0.54 0.09 0.00 0.09 0.00 0.00 178.83 180.34 1s62 h ALA 86 N 1.60 0.28 -0.37 0.06 0.00 -1.99 0.25 119.26 119.09 1s62 h ALA 86 Ca 0.28 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 55.02 1s62 h ALA 86 Cb 0.08 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1s62 h ALA 86 CO -0.08 -0.13 -0.04 0.28 0.00 0.00 0.00 179.25 179.28 1s62 h VAL 87 N 0.20 1.27 -0.80 0.00 2.07 -1.80 -2.93 116.25 114.26 1s62 h VAL 87 Ca 0.07 -1.06 -0.00 0.00 0.82 0.00 0.00 66.70 66.52 1s62 h VAL 87 Cb 0.16 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.10 1s62 h VAL 87 CO -0.01 0.35 0.49 0.22 0.02 0.00 0.00 177.57 178.64 1s62 h TYR 88 N 0.49 1.06 0.00 1.57 3.20 -0.46 0.32 116.97 123.16 1s62 h TYR 88 Ca 0.10 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.95 1s62 h TYR 88 Cb 0.52 -0.35 -0.00 0.00 1.54 0.00 0.00 36.73 38.44 1s62 h TYR 88 CO 0.04 0.71 -0.07 0.93 -1.64 0.00 0.00 178.16 178.13 1s62 h GLU 89 N 1.10 0.00 0.05 1.82 4.39 -0.38 -2.23 114.58 119.33 1s62 h GLU 89 Ca 0.29 0.00 -0.33 0.00 0.34 0.00 0.00 59.36 59.66 1s62 h GLU 89 Cb -0.04 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 28.57 1s62 h GLU 89 CO -0.05 0.07 -1.85 0.28 -1.16 0.00 0.00 179.01 176.30 1s62 n VAL 90 N -3.69 1.63 0.23 3.13 0.31 -0.75 -4.38 118.33 114.80 1s62 n VAL 90 Ca -0.02 -0.38 0.08 0.00 -0.01 0.00 0.00 64.34 64.01 1s62 n VAL 90 Cb 0.17 -1.83 0.62 0.00 -0.91 0.00 0.00 33.84 31.89 1s62 n VAL 90 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 1s62 h PHE 91 N -0.47 0.06 0.00 3.52 -1.00 -0.18 -1.16 116.94 117.71 1s62 h PHE 91 Ca -0.45 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.33 1s62 h PHE 91 Cb 1.70 -0.02 0.00 0.00 3.61 0.00 0.00 35.95 41.24 1s62 h PHE 91 CO 0.06 0.04 0.00 0.36 -1.61 0.00 0.00 178.31 177.16 1s62 n LYS 92 N -4.53 0.06 -2.71 1.51 2.85 -0.86 -1.89 118.16 112.59 1s62 n LYS 92 Ca -0.02 0.28 -0.07 0.00 -1.05 0.00 0.00 58.31 57.45 1s62 n LYS 92 Cb 0.09 -1.50 0.10 0.00 -0.65 0.00 0.00 35.03 33.07 1s62 n LYS 92 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 177.40 175.64 1s62 n ASN 93 N -1.41 -2.05 -4.03 -5.58 5.15 -0.52 -4.14 115.26 102.68 1s62 n ASN 93 Ca 0.03 -3.22 -0.33 0.00 -0.60 0.00 0.00 54.58 50.46 1s62 n ASN 93 Cb 0.09 1.73 -0.11 0.00 -0.53 0.00 0.00 39.78 40.96 1s62 n ASN 93 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1s62 s ALA 94 N 0.21 3.52 -0.61 5.20 0.00 -0.68 -4.97 121.76 124.43 1s62 s ALA 94 Ca 0.22 -3.34 -0.27 0.00 0.00 0.00 0.00 51.96 48.56 1s62 s ALA 94 Cb 0.29 -2.45 0.01 0.00 0.00 0.00 0.00 23.12 20.97 1s62 s ALA 94 CO -0.09 -2.08 1.46 -1.25 0.00 0.00 0.00 175.76 173.80 1s62 s PRO 95 N -0.30 3.17 0.13 0.00 0.05 -1.23 -4.53 135.00 132.28 1s62 s PRO 95 Ca 0.18 0.32 0.03 0.00 0.05 0.00 0.00 61.00 61.58 1s62 s PRO 95 Cb -0.21 -4.18 -0.04 0.00 0.05 0.00 0.00 34.50 30.12 1s62 s PRO 95 CO -0.03 -2.11 0.19 -0.51 0.05 0.00 0.00 177.00 174.59 1s62 s LEU 96 N 6.46 4.08 -0.11 -3.56 1.43 -1.05 -4.82 118.68 121.11 1s62 s LEU 96 Ca 0.51 0.06 -0.15 0.00 -1.03 0.00 0.00 54.13 53.52 1s62 s LEU 96 Cb -0.10 -2.69 -0.05 0.00 0.03 0.00 0.00 46.19 43.38 1s62 s LEU 96 CO 0.22 0.10 0.37 -0.62 0.23 0.00 0.00 176.35 176.65 1s62 s ASP 97 N -2.92 6.58 -0.42 2.29 2.15 -1.26 -0.89 116.67 122.20 1s62 s ASP 97 Ca 0.33 0.69 -0.02 0.00 0.43 0.00 0.00 52.55 53.98 1s62 s ASP 97 Cb -0.11 -2.22 0.11 0.00 -0.30 0.00 0.00 42.92 40.40 1s62 s ASP 97 CO 0.26 0.12 0.21 -0.36 -0.17 0.00 0.00 175.17 175.23 1s62 s PHE 98 N 0.16 3.59 0.47 -5.34 0.08 0.12 -4.90 117.98 112.16 1s62 s PHE 98 Ca 0.21 -2.53 0.06 0.00 0.12 0.00 0.00 56.93 54.79 1s62 s PHE 98 Cb -0.14 -3.18 -0.01 0.00 -0.57 0.00 0.00 43.02 39.11 1s62 s PHE 98 CO 0.08 -0.95 0.27 -1.59 -0.10 0.00 0.00 175.22 172.92 1s62 s LYS 99 N 0.97 2.27 -0.43 0.44 0.00 -1.26 -3.54 119.74 118.19 1s62 s LYS 99 Ca 0.10 -1.93 -0.41 0.00 0.00 0.00 0.00 55.97 53.73 1s62 s LYS 99 Cb -0.22 -2.02 -0.17 0.00 0.00 0.00 0.00 37.83 35.41 1s62 s LYS 99 CO -0.04 -0.33 1.38 -2.30 0.00 0.00 0.00 175.35 174.06 1s62 n PRO 100 N -1.47 0.00 -3.17 1.78 -0.02 -1.26 -4.90 135.00 125.96 1s62 n PRO 100 Ca -0.03 0.00 -0.27 0.00 -2.02 0.00 0.00 63.50 61.18 1s62 n PRO 100 Cb 0.64 -1.30 -0.02 0.00 -0.02 0.00 0.00 33.50 32.81 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 2.61 3.50 -2.17 6.00 3.76 -1.26 -4.93 115.29 122.79 1s62 s HIS 101 Ca 0.91 0.62 0.31 0.00 -0.15 0.00 0.00 55.06 56.74 1s62 s HIS 101 Cb -1.30 -2.11 1.61 0.00 1.11 0.00 0.00 32.58 31.90 1s62 s HIS 101 CO 0.71 0.05 2.06 -2.39 -0.85 0.00 0.00 174.74 174.32