#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pml n ASP 0 N 0.00 0.64 -3.74 0.00 8.00 -1.26 -4.72 116.55 115.47 1pml n ASP 0 Ca 0.00 0.31 -0.10 0.00 0.71 0.00 0.00 54.79 55.71 1pml n ASP 0 Cb 0.00 -0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 40.77 1pml n ASP 0 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pml s TYR 2 N -3.85 3.38 0.00 0.00 -0.85 -1.08 -4.74 117.35 110.21 1pml s TYR 2 Ca 0.07 0.34 -0.02 0.00 -0.52 0.00 0.00 57.07 56.94 1pml s TYR 2 Cb 0.02 -1.84 -0.04 0.00 0.38 0.00 0.00 41.96 40.48 1pml s TYR 2 CO -0.08 0.60 0.18 0.12 -1.52 0.00 0.00 175.55 174.86 1pml s PHE 3 N -1.02 3.54 0.00 -3.49 5.36 -1.26 0.89 117.98 121.99 1pml s PHE 3 Ca 0.16 0.33 0.00 0.00 -0.96 0.00 0.00 56.93 56.47 1pml s PHE 3 Cb -0.12 -1.81 0.00 0.00 -0.34 0.00 0.00 43.02 40.75 1pml s PHE 3 CO 0.06 0.63 0.00 0.41 -1.46 0.00 0.00 175.22 174.86 1pml n GLY 4 N 0.83 4.08 1.12 13.12 0.00 -1.26 -0.77 105.19 122.30 1pml n GLY 4 Ca -0.10 0.06 0.12 0.00 0.00 0.00 0.00 46.02 46.09 1pml n GLY 4 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1pml n ASN 5 N 7.32 3.32 -0.40 1.61 2.04 -1.26 -4.94 115.26 122.94 1pml n ASN 5 Ca 0.00 -1.97 -0.05 0.00 -0.44 0.00 0.00 54.58 52.12 1pml n ASN 5 Cb 0.00 -0.27 -0.02 0.00 -2.53 0.00 0.00 39.78 36.96 1pml n ASN 5 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1pml n GLY 6 N 1.49 0.79 0.27 4.83 0.00 0.05 -3.39 105.19 109.23 1pml n GLY 6 Ca 0.20 -0.75 0.08 0.00 0.00 0.00 0.00 46.02 45.54 1pml n GLY 6 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1pml h SER 7 N 0.00 0.09 -0.21 1.61 4.64 -1.78 0.07 113.55 117.97 1pml h SER 7 Ca -0.11 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.21 1pml h SER 7 Cb 0.36 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.43 1pml h SER 7 CO 0.16 0.07 0.00 0.00 -0.87 0.00 0.00 176.83 176.18 1pml n ALA 8 N -2.53 2.50 -1.99 5.18 0.00 -1.26 -4.71 120.51 117.70 1pml n ALA 8 Ca -0.01 -0.52 -0.41 0.00 0.00 0.00 0.00 53.44 52.49 1pml n ALA 8 Cb 0.10 -1.06 -0.03 0.00 0.00 0.00 0.00 19.45 18.46 1pml n ALA 8 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.50 177.03 1pml s TYR 9 N -1.72 3.20 0.00 0.00 5.04 0.01 -4.92 117.35 118.97 1pml s TYR 9 Ca 0.28 1.14 0.14 0.00 -2.44 0.00 0.00 57.07 56.20 1pml s TYR 9 Cb 0.15 -3.66 0.24 0.00 0.35 0.00 0.00 41.96 39.04 1pml s TYR 9 CO 0.22 -2.13 1.09 0.54 -1.34 0.00 0.00 175.55 173.93 1pml n ARG 10 N 2.73 0.00 -1.19 4.97 5.12 -1.26 -4.78 116.66 122.25 1pml n ARG 10 Ca 0.07 -1.54 -0.18 0.00 -1.93 0.00 0.00 57.85 54.27 1pml n ARG 10 Cb 0.42 -0.19 0.13 0.00 -1.16 0.00 0.00 32.46 31.66 1pml n ARG 10 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1pml n GLY 11 N 0.28 -1.34 1.01 -0.13 0.00 -1.26 -4.75 105.19 99.00 1pml n GLY 11 Ca 0.03 -1.70 0.10 0.00 0.00 0.00 0.00 46.02 44.45 1pml n GLY 11 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1pml n THR 12 N -3.13 0.66 -1.70 2.61 -2.24 -1.26 -4.53 114.28 104.69 1pml n THR 12 Ca 0.10 -0.83 -0.44 0.00 -2.27 0.00 0.00 64.05 60.62 1pml n THR 12 Cb 0.36 0.81 -0.04 0.00 -2.10 0.00 0.00 70.33 69.36 1pml n THR 12 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1pml n HIS 13 N 1.23 2.53 -2.05 4.78 8.25 -1.26 -4.82 115.22 123.89 1pml n HIS 13 Ca 0.17 0.13 0.04 0.00 -0.26 0.00 0.00 57.72 57.81 1pml n HIS 13 Cb 0.54 -2.62 0.07 0.00 1.12 0.00 0.00 29.99 29.10 1pml n HIS 13 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 1pml n SER 14 N 3.82 1.05 -4.21 0.41 3.41 -1.26 -0.73 113.62 116.11 1pml n SER 14 Ca 0.17 -2.51 -0.32 0.00 -0.26 0.00 0.00 58.87 55.95 1pml n SER 14 Cb 0.32 -0.34 -0.17 0.00 -0.26 0.00 0.00 64.21 63.76 1pml n SER 14 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1pml s LEU 15 N -0.97 2.07 0.59 1.04 1.43 -1.26 -1.41 118.68 120.17 1pml s LEU 15 Ca 0.27 -0.55 -0.01 0.00 -1.03 0.00 0.00 54.13 52.81 1pml s LEU 15 Cb 0.28 -1.38 0.04 0.00 0.03 0.00 0.00 46.19 45.16 1pml s LEU 15 CO -0.09 0.16 0.84 0.42 0.23 0.00 0.00 176.35 177.91 1pml s THR 16 N 0.33 2.66 0.41 5.49 -4.23 0.15 -1.39 115.64 119.05 1pml s THR 16 Ca -0.18 -0.52 0.19 0.00 -1.18 0.00 0.00 61.69 59.99 1pml s THR 16 Cb -0.18 -3.04 0.40 0.00 1.34 0.00 0.00 72.50 71.02 1pml s THR 16 CO 0.09 -0.03 1.78 -0.33 -0.54 0.00 0.00 174.62 175.59 1pml h GLU 17 N -0.11 0.37 -0.07 3.99 5.08 -1.47 0.36 114.58 122.73 1pml h GLU 17 Ca -0.43 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 57.91 1pml h GLU 17 Cb 1.30 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1pml h GLU 17 CO 0.55 0.24 0.00 -1.13 -1.00 0.00 0.00 179.01 177.67 1pml n SER 18 N -4.60 1.04 0.00 1.42 3.41 -1.26 -4.92 113.62 108.72 1pml n SER 18 Ca 0.25 -1.51 0.00 0.00 -0.26 0.00 0.00 58.87 57.35 1pml n SER 18 Cb 0.87 -0.04 0.00 0.00 -0.26 0.00 0.00 64.21 64.78 1pml n SER 18 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1pml n GLY 19 N 1.05 1.24 3.79 5.00 0.00 0.13 -5.04 105.19 111.35 1pml n GLY 19 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 1pml n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pml s ALA 20 N -3.19 3.07 0.00 4.61 0.00 -1.26 -4.71 121.76 120.29 1pml s ALA 20 Ca 0.00 0.59 -0.18 0.00 0.00 0.00 0.00 51.96 52.37 1pml s ALA 20 Cb 0.00 -3.23 -0.06 0.00 0.00 0.00 0.00 23.12 19.84 1pml s ALA 20 CO 0.00 -0.08 0.53 -1.12 0.00 0.00 0.00 175.76 175.09 1pml s SER 21 N -1.75 6.92 0.72 0.00 0.01 -1.26 0.29 113.70 118.62 1pml s SER 21 Ca 0.58 1.09 -0.16 0.00 1.31 0.00 0.00 55.95 58.77 1pml s SER 21 Cb -0.18 -2.32 0.03 0.00 0.21 0.00 0.00 66.02 63.76 1pml s SER 21 CO 0.23 0.19 1.26 0.00 0.41 0.00 0.00 173.24 175.33 1pml s LEU 23 N -4.97 3.99 0.46 0.00 1.43 0.36 -4.92 118.68 115.04 1pml s LEU 23 Ca 0.79 1.29 -0.21 0.00 -1.03 0.00 0.00 54.13 54.96 1pml s LEU 23 Cb -0.34 -4.12 -0.09 0.00 0.03 0.00 0.00 46.19 41.68 1pml s LEU 23 CO 0.45 -0.27 1.04 -2.16 0.23 0.00 0.00 176.35 175.64 1pml s PRO 24 N -3.22 3.91 0.58 1.29 0.05 -1.26 -4.63 135.00 131.72 1pml s PRO 24 Ca 0.54 1.42 0.31 0.00 0.05 0.00 0.00 61.00 63.32 1pml s PRO 24 Cb -0.10 -2.23 1.80 0.00 0.05 0.00 0.00 34.50 34.01 1pml s PRO 24 CO 0.20 -0.35 2.22 -1.49 0.05 0.00 0.00 177.00 177.64 1pml h TRP 25 N 1.85 0.00 -0.28 0.56 4.06 -1.53 -1.90 115.95 118.71 1pml h TRP 25 Ca -0.49 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.46 1pml h TRP 25 Cb 1.22 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.38 1pml h TRP 25 CO 0.57 0.03 0.00 0.27 -3.56 0.00 0.00 178.44 175.75 1pml n ASN 26 N -3.70 2.86 -4.53 -3.49 6.94 -1.23 -1.00 115.26 111.11 1pml n ASN 26 Ca -0.03 -1.91 -0.41 0.00 -0.02 0.00 0.00 54.58 52.22 1pml n ASN 26 Cb 0.12 -0.18 0.01 0.00 -2.36 0.00 0.00 39.78 37.38 1pml n ASN 26 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1pml n SER 27 N 1.12 0.16 0.16 0.53 2.88 -0.72 -4.87 113.62 112.89 1pml n SER 27 Ca 0.18 0.96 0.02 0.00 -1.33 0.00 0.00 58.87 58.70 1pml n SER 27 Cb 0.52 -1.24 0.27 0.00 -0.75 0.00 0.00 64.21 63.01 1pml n SER 27 CO 0.00 0.00 0.00 0.24 -1.23 0.00 0.00 175.04 174.05 1pml h MET 28 N 1.09 0.00 0.00 -1.46 2.86 -1.94 -2.97 114.93 112.51 1pml h MET 28 Ca -0.43 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.20 1pml h MET 28 Cb 1.37 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 33.03 1pml h MET 28 CO 0.54 0.49 -0.08 0.82 1.06 0.00 0.00 176.91 179.73 1pml h ILE 29 N 0.00 0.70 -0.29 -1.22 2.04 -1.96 -2.94 117.51 113.83 1pml h ILE 29 Ca -0.00 -0.32 0.00 0.00 1.00 0.00 0.00 64.86 65.53 1pml h ILE 29 Cb 0.95 1.20 0.00 0.00 -0.74 0.00 0.00 36.82 38.22 1pml h ILE 29 CO 0.06 0.08 0.00 0.18 0.00 0.00 0.00 178.15 178.47 1pml n LEU 30 N -3.92 2.65 -4.71 1.44 4.77 -1.12 -4.93 117.00 111.18 1pml n LEU 30 Ca -0.02 -1.34 -0.42 0.00 -0.03 0.00 0.00 56.01 54.20 1pml n LEU 30 Cb 0.17 -0.45 -0.03 0.00 -2.33 0.00 0.00 43.42 40.79 1pml n LEU 30 CO 0.31 0.44 1.04 -0.51 -1.33 0.00 0.00 177.39 177.33 1pml s ILE 31 N -1.71 3.60 0.00 -0.08 2.07 -1.11 -1.74 121.20 122.23 1pml s ILE 31 Ca 0.24 1.10 0.00 0.00 -1.41 0.00 0.00 60.65 60.58 1pml s ILE 31 Cb 0.16 -3.71 0.00 0.00 0.13 0.00 0.00 42.46 39.05 1pml s ILE 31 CO 0.10 0.06 0.00 0.61 -1.91 0.00 0.00 174.94 173.80 1pml n GLY 32 N 3.48 1.47 3.77 1.50 0.00 -1.26 -5.08 105.19 109.07 1pml n GLY 32 Ca 0.11 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 1pml n GLY 32 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pml s LYS 33 N -0.05 2.41 -0.15 1.61 -0.14 -0.71 -5.00 119.74 117.70 1pml s LYS 33 Ca 0.00 1.24 -0.04 0.00 -1.36 0.00 0.00 55.97 55.81 1pml s LYS 33 Cb 0.00 -1.91 -0.24 0.00 -1.68 0.00 0.00 37.83 34.00 1pml s LYS 33 CO 0.00 -1.54 0.23 0.28 -0.76 0.00 0.00 175.35 173.56 1pml n VAL 34 N -3.20 1.71 -2.35 3.17 0.31 -1.26 -4.61 118.33 112.09 1pml n VAL 34 Ca 0.09 -0.64 -0.41 0.00 -0.01 0.00 0.00 64.34 63.37 1pml n VAL 34 Cb 0.53 -1.63 0.00 0.00 -0.91 0.00 0.00 33.84 31.83 1pml n VAL 34 CO 0.00 0.00 0.00 -1.22 -1.32 0.00 0.00 176.83 174.29 1pml n TYR 35 N -3.41 2.66 -4.61 3.52 4.01 -1.26 -4.60 117.16 113.47 1pml n TYR 35 Ca -0.35 -2.73 -0.28 0.00 -0.16 0.00 0.00 57.90 54.38 1pml n TYR 35 Cb 1.03 -1.68 -0.10 0.00 -0.31 0.00 0.00 39.34 38.28 1pml n TYR 35 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 1pml s THR 37 N -1.41 1.67 0.47 -0.72 -4.23 -1.26 -4.97 115.64 105.18 1pml s THR 37 Ca 0.44 -2.00 0.23 0.00 -1.18 0.00 0.00 61.69 59.18 1pml s THR 37 Cb 0.14 -2.80 0.27 0.00 1.34 0.00 0.00 72.50 71.45 1pml s THR 37 CO -0.04 0.00 2.09 0.00 -0.54 0.00 0.00 174.62 176.14 1pml h ALA 38 N 1.76 1.50 -0.10 3.99 0.00 -1.29 -1.45 119.26 123.67 1pml h ALA 38 Ca -0.43 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.38 1pml h ALA 38 Cb 1.25 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1pml h ALA 38 CO 0.77 0.13 0.00 1.04 0.00 0.00 0.00 179.25 181.19 1pml n GLN 40 N -3.94 1.29 -2.10 0.00 3.00 -1.26 -4.66 117.38 109.70 1pml n GLN 40 Ca -0.02 -0.44 -0.41 0.00 -0.01 0.00 0.00 57.00 56.12 1pml n GLN 40 Cb 0.20 -1.20 -0.02 0.00 0.00 0.00 0.00 30.24 29.21 1pml n GLN 40 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.06 178.27 1pml s ASN 41 N -1.26 6.75 0.60 1.08 3.84 -0.55 -4.83 114.94 120.58 1pml s ASN 41 Ca 0.18 2.58 0.28 0.00 0.21 0.00 0.00 52.86 56.12 1pml s ASN 41 Cb 0.09 -2.62 1.47 0.00 -0.55 0.00 0.00 41.25 39.63 1pml s ASN 41 CO 0.14 -0.62 1.87 -0.65 -2.79 0.00 0.00 177.10 175.05 1pml h PRO 42 N 4.87 0.00 -0.12 0.43 0.10 -1.89 0.20 132.00 135.59 1pml h PRO 42 Ca -0.46 0.00 0.00 0.00 0.10 0.00 0.00 66.00 65.64 1pml h PRO 42 Cb 1.22 0.00 0.00 0.00 0.10 0.00 0.00 31.00 32.32 1pml h PRO 42 CO 0.76 0.00 0.00 0.43 0.10 0.00 0.00 178.00 179.29 1pml n SER 43 N -3.53 2.96 -0.32 -2.05 7.64 -1.26 -4.77 113.62 112.29 1pml n SER 43 Ca 0.07 -2.93 0.05 0.00 1.01 0.00 0.00 58.87 57.07 1pml n SER 43 Cb 0.64 -0.43 0.14 0.00 -1.01 0.00 0.00 64.21 63.54 1pml n SER 43 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pml h ALA 44 N 0.82 0.65 -0.38 -0.43 0.00 -0.86 0.21 119.26 119.27 1pml h ALA 44 Ca 0.00 0.35 0.02 0.00 0.00 0.00 0.00 54.91 55.28 1pml h ALA 44 Cb 1.13 0.67 -0.03 0.00 0.00 0.00 0.00 17.79 19.55 1pml h ALA 44 CO 0.09 -0.41 0.20 -0.56 0.00 0.00 0.00 179.25 178.57 1pml h GLN 44 N 0.01 0.40 0.00 0.00 -0.00 -1.82 -0.31 115.11 113.39 1pml h GLN 44 Ca 0.45 -0.02 -0.05 0.00 -0.00 0.00 0.00 58.65 59.02 1pml h GLN 44 Cb 0.71 -0.09 -0.01 0.00 -0.00 0.00 0.00 27.48 28.09 1pml h GLN 44 CO -0.92 0.27 -0.23 0.00 -0.00 0.00 0.00 178.83 177.95 1pml h ALA 44 N 1.18 1.46 -0.01 0.06 0.00 -1.35 -2.95 119.26 117.66 1pml h ALA 44 Ca 0.15 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1pml h ALA 44 Cb 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1pml h ALA 44 CO -0.09 0.28 -0.46 1.28 0.00 0.00 0.00 179.25 180.27 1pml n LEU 44 N -4.04 1.13 -0.18 0.00 4.77 0.52 -4.96 117.00 114.25 1pml n LEU 44 Ca -0.02 -0.35 -0.02 0.00 -0.03 0.00 0.00 56.01 55.59 1pml n LEU 44 Cb 0.30 -0.11 -0.00 0.00 -2.33 0.00 0.00 43.42 41.28 1pml n LEU 44 CO 0.35 0.23 -0.02 0.61 -1.33 0.00 0.00 177.39 177.23 1pml n GLY 45 N 1.41 0.41 3.32 -0.72 0.00 -0.23 -4.72 105.19 104.66 1pml n GLY 45 Ca 0.09 -0.91 -0.46 0.00 0.00 0.00 0.00 46.02 44.74 1pml n GLY 45 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pml s LEU 46 N -0.47 6.10 0.00 0.99 1.43 -0.64 -4.95 118.68 121.14 1pml s LEU 46 Ca 0.00 -1.73 0.00 0.00 -1.03 0.00 0.00 54.13 51.37 1pml s LEU 46 Cb 0.00 -2.21 0.00 0.00 0.03 0.00 0.00 46.19 44.01 1pml s LEU 46 CO 0.00 -0.85 0.00 0.61 0.23 0.00 0.00 176.35 176.34 1pml n GLY 47 N 5.25 5.54 2.45 -3.19 0.00 -1.26 -4.46 105.19 109.52 1pml n GLY 47 Ca -0.14 -0.96 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 1pml n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pml n LYS 48 N 0.00 4.38 -4.29 1.61 5.02 -1.26 -3.51 118.16 120.11 1pml n LYS 48 Ca 0.00 -3.23 -0.20 0.00 -2.02 0.00 0.00 58.31 52.86 1pml n LYS 48 Cb 0.00 -2.63 -0.08 0.00 -0.02 0.00 0.00 35.03 32.30 1pml n LYS 48 CO 0.00 0.00 0.00 -3.38 -0.52 0.00 0.00 177.40 173.50 1pml s HIS 48 N -0.72 1.76 -0.13 2.13 -3.43 -1.26 -5.03 115.29 108.61 1pml s HIS 48 Ca 0.57 -1.66 0.18 0.00 -0.80 0.00 0.00 55.06 53.35 1pml s HIS 48 Cb 0.19 -0.73 0.44 0.00 -1.43 0.00 0.00 32.58 31.05 1pml s HIS 48 CO -0.10 -0.86 1.19 0.27 -2.00 0.00 0.00 174.74 173.25 1pml n ASN 49 N -1.53 1.67 -4.79 7.38 6.94 -1.26 -1.94 115.26 121.73 1pml n ASN 49 Ca 0.07 -2.92 -0.36 0.00 -0.02 0.00 0.00 54.58 51.35 1pml n ASN 49 Cb 0.62 -0.41 -0.05 0.00 -2.36 0.00 0.00 39.78 37.58 1pml n ASN 49 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 1pml s TYR 50 N -1.95 3.44 0.04 -2.53 2.02 -1.26 -4.55 117.35 112.55 1pml s TYR 50 Ca 0.36 1.69 -0.30 0.00 -0.37 0.00 0.00 57.07 58.45 1pml s TYR 50 Cb 0.38 -3.01 -0.08 0.00 -0.40 0.00 0.00 41.96 38.85 1pml s TYR 50 CO -0.10 -0.24 1.71 0.00 -1.57 0.00 0.00 175.55 175.35 1pml s ARG 52 N 3.27 0.95 -0.58 0.00 1.81 -0.41 -4.73 118.95 119.27 1pml s ARG 52 Ca 0.76 -1.41 0.05 0.00 -1.72 0.00 0.00 55.73 53.41 1pml s ARG 52 Cb -0.39 -0.25 0.20 0.00 -0.45 0.00 0.00 34.95 34.07 1pml s ARG 52 CO 0.33 -0.06 0.53 -1.71 -0.68 0.00 0.00 175.30 173.72 1pml n ASN 53 N -0.12 2.03 0.02 0.23 5.15 -1.26 -1.02 115.26 120.30 1pml n ASN 53 Ca -0.10 -3.01 0.13 0.00 -0.60 0.00 0.00 54.58 51.00 1pml n ASN 53 Cb 0.62 -0.67 0.44 0.00 -0.53 0.00 0.00 39.78 39.63 1pml n ASN 53 CO 0.00 0.00 0.00 -0.81 1.40 0.00 0.00 177.26 177.85 1pml n PRO 54 N 1.78 0.07 -0.08 1.20 -0.04 -1.26 -4.31 135.00 132.35 1pml n PRO 54 Ca 0.25 0.04 0.07 0.00 -0.04 0.00 0.00 63.50 63.82 1pml n PRO 54 Cb 0.42 -1.56 0.10 0.00 -0.04 0.00 0.00 33.50 32.42 1pml n PRO 54 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1pml n ASP 55 N -1.68 2.10 -0.28 3.54 5.75 -1.26 -4.98 116.55 119.74 1pml n ASP 55 Ca 0.06 -2.78 -0.04 0.00 -0.01 0.00 0.00 54.79 52.02 1pml n ASP 55 Cb 0.36 -0.33 -0.02 0.00 -1.03 0.00 0.00 41.12 40.11 1pml n ASP 55 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pml n GLY 56 N -1.15 0.66 2.22 6.12 0.00 -1.26 -5.03 105.19 106.75 1pml n GLY 56 Ca 0.12 -0.89 -0.19 0.00 0.00 0.00 0.00 46.02 45.05 1pml n GLY 56 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pml n ASP 57 N 1.38 -2.03 0.05 1.61 -0.08 -1.26 -4.94 116.55 111.29 1pml n ASP 57 Ca -0.04 -0.86 -0.00 0.00 -1.51 0.00 0.00 54.79 52.38 1pml n ASP 57 Cb 0.12 -0.65 0.29 0.00 2.34 0.00 0.00 41.12 43.23 1pml n ASP 57 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pml h ALA 58 N -2.59 1.31 -2.39 -1.67 0.00 -1.96 -3.47 119.26 108.50 1pml h ALA 58 Ca -0.26 -0.27 0.16 0.00 0.00 0.00 0.00 54.91 54.54 1pml h ALA 58 Cb 0.82 -0.11 -0.09 0.00 0.00 0.00 0.00 17.79 18.40 1pml h ALA 58 CO 0.17 0.46 0.46 -1.59 0.00 0.00 0.00 179.25 178.75 1pml s LYS 59 N -4.67 1.19 0.21 0.00 -2.85 -1.22 -4.53 119.74 107.86 1pml s LYS 59 Ca -0.06 -0.63 -0.32 0.00 -1.00 0.00 0.00 55.97 53.95 1pml s LYS 59 Cb 0.15 0.42 -0.13 0.00 -2.06 0.00 0.00 37.83 36.20 1pml s LYS 59 CO 0.76 -0.54 1.52 -2.30 0.10 0.00 0.00 175.35 174.89 1pml n PRO 61 N -0.44 2.19 -2.39 1.78 -0.02 -1.23 -4.83 135.00 130.05 1pml n PRO 61 Ca -0.06 0.78 -0.04 0.00 -2.02 0.00 0.00 63.50 62.16 1pml n PRO 61 Cb 0.61 -2.51 -0.01 0.00 -0.02 0.00 0.00 33.50 31.57 1pml n PRO 61 CO 0.00 0.00 0.00 -2.67 1.98 0.00 0.00 175.50 174.81 1pml n TRP 62 N 2.68 0.02 -3.55 6.00 4.27 -0.18 -0.54 117.44 126.14 1pml n TRP 62 Ca 0.14 -0.43 -0.07 0.00 -3.89 0.00 0.00 57.50 53.25 1pml n TRP 62 Cb 0.31 -0.00 -0.02 0.00 -1.36 0.00 0.00 31.31 30.24 1pml n TRP 62 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1pml s HIS 64 N -3.11 3.84 0.20 0.00 3.76 -1.26 -0.40 115.29 118.31 1pml s HIS 64 Ca 0.06 1.83 -0.05 0.00 -0.15 0.00 0.00 55.06 56.75 1pml s HIS 64 Cb -0.01 -2.93 -0.03 0.00 1.11 0.00 0.00 32.58 30.72 1pml s HIS 64 CO -0.07 0.34 0.23 0.14 -0.85 0.00 0.00 174.74 174.53 1pml s VAL 65 N -1.39 0.02 -0.23 -0.90 -7.23 -0.95 -0.48 120.40 109.24 1pml s VAL 65 Ca 0.45 -1.77 -0.07 0.00 -1.81 0.00 0.00 61.98 58.78 1pml s VAL 65 Cb -0.22 -2.30 -0.03 0.00 0.56 0.00 0.00 36.38 34.39 1pml s VAL 65 CO 0.28 -0.08 0.06 -0.76 -0.31 0.00 0.00 175.10 174.28 1pml s LEU 66 N -3.09 3.49 -0.66 1.32 1.02 -1.26 -0.36 118.68 119.14 1pml s LEU 66 Ca 0.31 -0.15 0.02 0.00 0.02 0.00 0.00 54.13 54.33 1pml s LEU 66 Cb 0.05 -1.92 0.16 0.00 0.02 0.00 0.00 46.19 44.50 1pml s LEU 66 CO 0.09 0.02 0.46 -0.54 0.02 0.00 0.00 176.35 176.39 1pml s LYS 66 N 1.31 2.46 -0.72 1.70 -0.14 0.74 -4.73 119.74 120.37 1pml s LYS 66 Ca 0.05 -2.97 -0.00 0.00 -1.36 0.00 0.00 55.97 51.69 1pml s LYS 66 Cb -0.15 -3.53 -0.00 0.00 -1.68 0.00 0.00 37.83 32.47 1pml s LYS 66 CO 0.03 -1.21 0.68 0.09 -0.76 0.00 0.00 175.35 174.18 1pml n ASN 67 N 2.65 -7.51 0.00 2.83 4.13 -1.26 -2.25 115.26 113.85 1pml n ASN 67 Ca 0.13 -0.09 0.00 0.00 1.68 0.00 0.00 54.58 56.30 1pml n ASN 67 Cb 0.35 -5.12 0.00 0.00 -1.54 0.00 0.00 39.78 33.47 1pml n ASN 67 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 1pml n ARG 68 N -1.78 0.00 -4.19 3.52 3.00 -1.26 -4.94 116.66 111.00 1pml n ARG 68 Ca -0.00 0.00 -0.36 0.00 -0.01 0.00 0.00 57.85 57.48 1pml n ARG 68 Cb 0.50 -3.97 -0.08 0.00 0.00 0.00 0.00 32.46 28.91 1pml n ARG 68 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 1pml s ARG 69 N -0.57 3.18 -0.31 5.56 3.00 -0.95 -5.05 118.95 123.81 1pml s ARG 69 Ca 0.00 -0.31 -0.26 0.00 0.00 0.00 0.00 55.73 55.16 1pml s ARG 69 Cb 0.00 -2.94 0.01 0.00 0.00 0.00 0.00 34.95 32.01 1pml s ARG 69 CO 0.00 0.71 0.89 -1.17 0.00 0.00 0.00 175.30 175.73 1pml s LEU 70 N -0.87 4.04 0.00 2.53 2.96 -1.26 0.26 118.68 126.34 1pml s LEU 70 Ca 0.13 0.81 0.00 0.00 -0.22 0.00 0.00 54.13 54.86 1pml s LEU 70 Cb -0.12 -3.25 0.00 0.00 0.50 0.00 0.00 46.19 43.32 1pml s LEU 70 CO 0.03 -0.71 0.00 1.07 -1.32 0.00 0.00 176.35 175.42 1pml n THR 71 N 5.65 0.00 -3.90 3.68 5.66 0.51 -4.96 114.28 120.92 1pml n THR 71 Ca 0.07 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.98 1pml n THR 71 Cb 0.48 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 69.21 1pml n THR 71 CO 0.00 0.00 0.00 -1.66 -3.05 0.00 0.00 175.07 170.36 1pml s TRP 72 N 1.65 0.12 -0.16 1.09 1.48 -1.26 -2.23 118.94 119.63 1pml s TRP 72 Ca 0.00 -0.50 -0.30 0.00 -1.06 0.00 0.00 56.10 54.24 1pml s TRP 72 Cb 0.00 0.33 0.13 0.00 -1.16 0.00 0.00 33.47 32.77 1pml s TRP 72 CO 0.00 -1.00 1.04 -2.00 -4.06 0.00 0.00 176.95 170.93 1pml s GLU 73 N -3.95 0.54 0.61 3.25 2.12 0.46 -4.78 118.70 116.95 1pml s GLU 73 Ca 0.16 0.05 -0.18 0.00 0.36 0.00 0.00 54.97 55.36 1pml s GLU 73 Cb -0.01 0.26 -0.03 0.00 0.26 0.00 0.00 34.13 34.60 1pml s GLU 73 CO 0.05 -0.19 1.19 0.71 -0.54 0.00 0.00 175.26 176.48 1pml s TYR 74 N -1.46 2.39 0.38 5.30 2.02 -1.26 -1.28 117.35 123.43 1pml s TYR 74 Ca 0.01 1.53 0.07 0.00 -0.37 0.00 0.00 57.07 58.32 1pml s TYR 74 Cb -0.01 -3.44 0.00 0.00 -0.40 0.00 0.00 41.96 38.12 1pml s TYR 74 CO -0.01 -2.16 0.52 0.00 -1.57 0.00 0.00 175.55 172.33 1pml n ASP 76 N -1.74 0.86 -4.72 0.00 2.03 -0.49 -4.54 116.55 107.95 1pml n ASP 76 Ca 0.04 -1.71 -0.42 0.00 0.52 0.00 0.00 54.79 53.22 1pml n ASP 76 Cb 0.59 -0.43 -0.03 0.00 -0.72 0.00 0.00 41.12 40.53 1pml n ASP 76 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1pml s VAL 77 N -1.00 4.47 0.47 5.18 1.01 -1.26 -5.00 120.40 124.26 1pml s VAL 77 Ca 0.00 1.84 -0.22 0.00 0.00 0.00 0.00 61.98 63.59 1pml s VAL 77 Cb 0.00 -4.18 -0.07 0.00 0.00 0.00 0.00 36.38 32.13 1pml s VAL 77 CO 0.00 0.18 1.15 -2.16 0.00 0.00 0.00 175.10 174.27 1pml s PRO 78 N 0.74 3.73 0.44 2.72 0.04 -1.26 -4.84 135.00 136.58 1pml s PRO 78 Ca 0.53 1.73 -0.22 0.00 0.04 0.00 0.00 61.00 63.08 1pml s PRO 78 Cb -0.25 -2.36 -0.08 0.00 0.04 0.00 0.00 34.50 31.85 1pml s PRO 78 CO 0.29 -0.56 1.07 0.45 0.04 0.00 0.00 177.00 178.29 1pml s SER 79 N -1.43 6.47 0.22 6.66 0.15 -1.26 -2.64 113.70 121.87 1pml s SER 79 Ca 0.64 2.07 0.18 0.00 0.70 0.00 0.00 55.95 59.54 1pml s SER 79 Cb -0.27 -2.58 0.87 0.00 -1.71 0.00 0.00 66.02 62.33 1pml s SER 79 CO 0.33 -0.70 1.54 0.00 1.20 0.00 0.00 173.24 175.62 1pml n SER 81 N -2.06 1.03 -0.82 0.00 7.64 -1.26 -5.06 113.62 113.09 1pml n SER 81 Ca 0.00 -0.87 0.13 0.00 1.01 0.00 0.00 58.87 59.13 1pml n SER 81 Cb 0.09 0.66 0.22 0.00 -1.01 0.00 0.00 64.21 64.17 1pml n SER 81 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10