#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mli h TYR 4 N 0.00 0.40 -0.41 2.11 0.05 -2.03 -3.15 116.97 113.94 3mli h TYR 4 Ca 0.00 -0.12 0.10 0.00 0.05 0.00 0.00 58.73 58.77 3mli h TYR 4 Cb 0.00 -0.08 -0.02 0.00 1.01 0.00 0.00 36.73 37.64 3mli h TYR 4 CO 0.00 0.72 0.29 0.77 -1.05 0.00 0.00 178.16 178.89 3mli h SER 5 N 0.27 0.08 0.27 3.88 0.02 -1.99 -2.01 113.55 114.07 3mli h SER 5 Ca 0.02 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 3mli h SER 5 Cb 0.89 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.41 3mli h SER 5 CO 0.07 0.05 0.00 -0.62 -1.14 0.00 0.00 176.83 175.19 3mli n GLU 6 N -4.44 0.12 -1.90 3.45 4.71 -1.19 -1.52 120.64 119.87 3mli n GLU 6 Ca 0.06 0.51 -0.42 0.00 -0.01 0.00 0.00 57.16 57.31 3mli n GLU 6 Cb 0.42 -1.81 -0.03 0.00 -1.01 0.00 0.00 31.44 29.01 3mli n GLU 6 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 3mli s LEU 7 N -4.11 4.37 0.41 -4.62 1.43 -0.76 -4.78 118.68 110.62 3mli s LEU 7 Ca 0.01 2.69 0.21 0.00 -1.03 0.00 0.00 54.13 56.01 3mli s LEU 7 Cb 0.06 -3.60 1.15 0.00 0.03 0.00 0.00 46.19 43.83 3mli s LEU 7 CO 0.23 -0.83 1.60 -0.08 0.23 0.00 0.00 176.35 177.50 3mli h GLU 8 N 6.33 0.00 -0.14 1.70 4.57 -1.91 0.24 114.58 125.38 3mli h GLU 8 Ca -0.44 0.00 -0.19 0.00 -1.18 0.00 0.00 59.36 57.55 3mli h GLU 8 Cb 1.21 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.80 3mli h GLU 8 CO 0.89 0.00 -0.70 -0.84 -1.18 0.00 0.00 179.01 177.18 3mli h ILE 9 N 0.00 1.33 0.00 2.32 3.07 -1.92 -3.31 117.51 118.99 3mli h ILE 9 Ca 0.00 -1.99 -0.28 0.00 1.55 0.00 0.00 64.86 64.14 3mli h ILE 9 Cb 0.39 1.97 -0.05 0.00 -0.27 0.00 0.00 36.82 38.86 3mli h ILE 9 CO 0.00 0.62 -1.72 0.49 -1.05 0.00 0.00 178.15 176.48 3mli n PHE 10 N -3.90 0.94 -0.94 0.16 3.72 0.70 -4.99 117.46 113.14 3mli n PHE 10 Ca -0.05 0.34 0.00 0.00 -0.05 0.00 0.00 57.45 57.69 3mli n PHE 10 Cb 0.69 -1.16 0.00 0.00 -0.94 0.00 0.00 39.48 38.07 3mli n PHE 10 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 3mli n GLU 11 N -3.01 -1.44 0.00 -1.08 1.02 -0.35 -2.27 120.64 113.51 3mli n GLU 11 Ca -0.17 0.36 0.00 0.00 -0.02 0.00 0.00 57.16 57.33 3mli n GLU 11 Cb 1.04 -4.60 0.00 0.00 -0.02 0.00 0.00 31.44 27.85 3mli n GLU 11 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3mli n GLY 12 N 0.02 1.37 2.93 0.62 0.00 -0.58 -4.99 105.19 104.56 3mli n GLY 12 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 3mli n GLY 12 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3mli n ASN 13 N 0.00 4.22 0.23 1.61 2.85 -0.96 -4.85 115.26 118.36 3mli n ASN 13 Ca 0.00 -3.24 0.07 0.00 -0.11 0.00 0.00 54.58 51.30 3mli n ASN 13 Cb 0.00 -0.96 0.53 0.00 1.24 0.00 0.00 39.78 40.59 3mli n ASN 13 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 3mli h PRO 14 N 5.48 0.00 -0.19 1.20 0.11 -1.88 -2.80 132.00 133.91 3mli h PRO 14 Ca 0.17 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 66.19 3mli h PRO 14 Cb 0.75 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.84 3mli h PRO 14 CO 0.89 0.22 -0.28 -0.07 -0.21 0.00 0.00 178.00 178.55 3mli h LEU 15 N 0.00 0.37 -0.71 2.35 4.07 -1.93 0.20 115.31 119.66 3mli h LEU 15 Ca -0.00 -0.13 0.02 0.00 0.08 0.00 0.00 57.88 57.85 3mli h LEU 15 Cb 0.43 -0.10 -0.04 0.00 1.08 0.00 0.00 40.66 42.02 3mli h LEU 15 CO 0.03 0.65 0.46 -2.24 -1.08 0.00 0.00 178.44 176.26 3mli h ASP 16 N 0.33 0.78 -0.23 -0.43 -0.00 -1.89 0.35 116.42 115.33 3mli h ASP 16 Ca 0.05 -0.01 -0.19 0.00 -0.00 0.00 0.00 57.03 56.87 3mli h ASP 16 Cb 0.67 -0.19 0.00 0.00 -0.00 0.00 0.00 39.33 39.82 3mli h ASP 16 CO 0.05 0.56 -0.59 0.11 -0.00 0.00 0.00 179.24 179.36 3mli h LYS 17 N 0.93 0.84 -0.37 4.15 1.79 -1.31 -2.58 116.57 120.02 3mli h LYS 17 Ca 0.27 -0.56 -0.02 0.00 -2.18 0.00 0.00 60.65 58.16 3mli h LYS 17 Cb -0.06 0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.65 3mli h LYS 17 CO -0.08 1.19 0.15 2.35 -1.08 0.00 0.00 179.45 181.98 3mli h TRP 18 N 0.63 0.57 -0.46 -1.35 7.01 -0.07 -1.96 115.95 120.32 3mli h TRP 18 Ca 0.00 -0.04 0.04 0.00 2.11 0.00 0.00 58.89 61.00 3mli h TRP 18 Cb 1.20 -0.17 -0.04 0.00 -2.10 0.00 0.00 29.16 28.05 3mli h TRP 18 CO 0.07 0.52 0.23 -0.91 -2.79 0.00 0.00 178.44 175.56 3mli h ASN 19 N 0.45 0.33 -0.79 2.65 2.35 -0.32 -0.88 115.58 119.38 3mli h ASN 19 Ca 0.12 0.03 0.09 0.00 -0.55 0.00 0.00 56.30 55.98 3mli h ASN 19 Cb 0.19 -0.04 -0.07 0.00 0.05 0.00 0.00 38.32 38.46 3mli h ASN 19 CO -0.01 0.24 0.44 -0.78 -1.65 0.00 0.00 177.43 175.67 3mli h ASP 20 N 0.46 0.64 -0.00 5.81 3.58 -1.17 -1.63 116.42 124.11 3mli h ASP 20 Ca 0.20 0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.70 3mli h ASP 20 Cb 0.11 -0.08 -0.00 0.00 1.72 0.00 0.00 39.33 41.08 3mli h ASP 20 CO -0.14 0.37 -0.00 0.40 -2.88 0.00 0.00 179.24 176.99 3mli h ILE 21 N 0.76 1.29 -0.91 2.25 1.08 -0.79 0.10 117.51 121.29 3mli h ILE 21 Ca 0.37 -0.85 0.14 0.00 -0.39 0.00 0.00 64.86 64.13 3mli h ILE 21 Cb 0.32 1.87 -0.09 0.00 -3.07 0.00 0.00 36.82 35.85 3mli h ILE 21 CO -0.23 0.22 0.53 0.40 -0.69 0.00 0.00 178.15 178.37 3mli h ILE 22 N -0.36 0.81 0.00 -0.67 1.08 -0.72 0.36 117.51 118.02 3mli h ILE 22 Ca 0.00 -0.27 -0.16 0.00 -0.39 0.00 0.00 64.86 64.04 3mli h ILE 22 Cb 0.36 -0.04 -0.03 0.00 -3.07 0.00 0.00 36.82 34.05 3mli h ILE 22 CO 0.00 0.14 -1.18 -0.26 -0.69 0.00 0.00 178.15 176.16 3mli h PHE 23 N 0.78 0.00 0.00 1.37 -1.00 -1.28 -3.40 116.94 113.41 3mli h PHE 23 Ca 0.48 0.00 0.00 0.00 2.81 0.00 0.00 57.97 61.26 3mli h PHE 23 Cb 0.59 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.15 3mli h PHE 23 CO -0.05 0.61 -0.83 0.72 -1.61 0.00 0.00 178.31 177.15 3mli n HIS 24 N -3.01 0.00 -1.85 -0.55 8.25 0.02 -4.97 115.22 113.11 3mli n HIS 24 Ca -0.07 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.10 3mli n HIS 24 Cb 0.83 -0.05 0.06 0.00 1.12 0.00 0.00 29.99 31.96 3mli n HIS 24 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3mli s ALA 25 N -2.47 2.75 0.50 -1.41 0.00 0.12 -4.99 121.76 116.26 3mli s ALA 25 Ca 0.04 -0.42 -0.22 0.00 0.00 0.00 0.00 51.96 51.36 3mli s ALA 25 Cb 0.11 -3.01 -0.07 0.00 0.00 0.00 0.00 23.12 20.14 3mli s ALA 25 CO 0.61 -1.36 1.11 -1.13 0.00 0.00 0.00 175.76 174.98 3mli n SER 26 N -3.15 1.60 -0.15 0.00 3.41 -1.26 -4.76 113.62 109.31 3mli n SER 26 Ca 0.07 0.96 0.05 0.00 -0.26 0.00 0.00 58.87 59.69 3mli n SER 26 Cb 0.58 -1.43 0.34 0.00 -0.26 0.00 0.00 64.21 63.44 3mli n SER 26 CO 0.00 0.00 0.00 0.07 -0.16 0.00 0.00 175.04 174.95 3mli h LYS 27 N 1.28 0.75 0.09 4.33 -0.00 -1.94 -1.11 116.57 119.96 3mli h LYS 27 Ca -0.48 -0.05 0.02 0.00 -0.00 0.00 0.00 60.65 60.15 3mli h LYS 27 Cb 1.33 -0.17 -0.04 0.00 -0.00 0.00 0.00 32.23 33.36 3mli h LYS 27 CO 0.55 0.50 -0.27 -0.22 -0.00 0.00 0.00 179.45 180.02 3mli h LYS 28 N 0.77 -0.44 -0.27 0.07 3.11 -1.99 0.93 116.57 118.74 3mli h LYS 28 Ca 0.27 0.03 -0.03 0.00 -2.81 0.00 0.00 60.65 58.11 3mli h LYS 28 Cb 0.11 0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.43 3mli h LYS 28 CO -0.08 -0.29 0.04 -0.07 -2.81 0.00 0.00 179.45 176.24 3mli h LEU 29 N -0.46 0.43 -0.46 5.20 3.38 -1.81 -1.75 115.31 119.84 3mli h LEU 29 Ca 0.04 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.73 3mli h LEU 29 Cb 0.50 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 3mli h LEU 29 CO -0.17 0.58 0.22 0.28 0.09 0.00 0.00 178.44 179.44 3mli h SER 30 N 0.26 0.60 -0.64 -0.43 0.02 -1.09 -0.21 113.55 112.07 3mli h SER 30 Ca 0.08 -0.13 -0.04 0.00 -0.84 0.00 0.00 61.79 60.86 3mli h SER 30 Cb 0.34 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 62.70 3mli h SER 30 CO 0.01 0.56 0.23 0.11 -1.14 0.00 0.00 176.83 176.59 3mli h LYS 31 N 0.59 0.97 -0.03 3.45 1.57 -0.79 -0.31 116.57 122.02 3mli h LYS 31 Ca 0.16 -0.19 0.01 0.00 -1.87 0.00 0.00 60.65 58.76 3mli h LYS 31 Cb 0.12 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 3mli h LYS 31 CO -0.02 0.83 -0.03 0.87 -0.57 0.00 0.00 179.45 180.53 3mli h LYS 32 N 0.90 -0.03 -0.37 3.15 1.79 -1.05 -2.08 116.57 118.88 3mli h LYS 32 Ca 0.21 0.00 -0.04 0.00 -2.18 0.00 0.00 60.65 58.64 3mli h LYS 32 Cb 0.24 0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 30.88 3mli h LYS 32 CO -0.01 -0.02 0.08 1.49 -1.08 0.00 0.00 179.45 179.90 3mli h GLU 33 N -0.04 0.60 -0.66 3.15 4.57 -0.91 -2.26 114.58 119.03 3mli h GLU 33 Ca 0.02 -0.15 -0.08 0.00 -1.18 0.00 0.00 59.36 57.97 3mli h GLU 33 Cb 0.07 -0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 28.56 3mli h GLU 33 CO -0.05 0.65 0.08 -0.07 -1.18 0.00 0.00 179.01 178.45 3mli h LEU 34 N 0.45 1.07 -1.39 1.64 3.38 -1.00 -2.01 115.31 117.46 3mli h LEU 34 Ca 0.11 -0.27 -0.06 0.00 0.09 0.00 0.00 57.88 57.75 3mli h LEU 34 Cb 0.33 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 3mli h LEU 34 CO 0.00 1.07 -0.27 -0.08 0.09 0.00 0.00 178.44 179.26 3mli h GLU 35 N 1.03 0.06 -0.36 1.13 4.81 -1.29 -0.22 114.58 119.74 3mli h GLU 35 Ca 0.20 -0.02 -0.08 0.00 -0.13 0.00 0.00 59.36 59.34 3mli h GLU 35 Cb 0.47 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 3mli h GLU 35 CO 0.02 0.32 -0.07 -0.09 -0.73 0.00 0.00 179.01 178.46 3mli h ARG 36 N 0.05 0.69 -0.31 1.92 2.43 -1.02 -0.50 114.38 117.64 3mli h ARG 36 Ca 0.01 -0.25 -0.15 0.00 -0.81 0.00 0.00 59.98 58.77 3mli h ARG 36 Cb 0.50 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 3mli h ARG 36 CO 0.04 0.83 -0.42 -0.07 -1.51 0.00 0.00 179.97 178.84 3mli h LEU 37 N 0.49 0.83 -0.42 3.80 3.38 -0.63 -1.84 115.31 120.91 3mli h LEU 37 Ca 0.09 -0.38 -0.04 0.00 0.09 0.00 0.00 57.88 57.64 3mli h LEU 37 Cb 0.57 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 3mli h LEU 37 CO 0.03 1.13 0.12 -0.07 0.09 0.00 0.00 178.44 179.75 3mli h LEU 38 N 0.62 0.63 -1.06 1.67 3.38 -0.95 -1.22 115.31 118.38 3mli h LEU 38 Ca 0.05 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3mli h LEU 38 Cb 0.98 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.52 3mli h LEU 38 CO 0.09 0.68 0.44 -0.08 0.09 0.00 0.00 178.44 179.66 3mli h GLU 39 N 0.54 1.10 -0.06 1.13 4.81 -1.03 -0.13 114.58 120.94 3mli h GLU 39 Ca 0.14 -0.12 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 3mli h GLU 39 Cb 0.28 -0.22 -0.00 0.00 0.63 0.00 0.00 28.75 29.44 3mli h GLU 39 CO -0.00 0.80 0.03 -0.07 -0.73 0.00 0.00 179.01 179.03 3mli h LEU 40 N 1.10 0.08 -0.90 1.64 3.38 -0.98 0.31 115.31 119.95 3mli h LEU 40 Ca 0.28 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 3mli h LEU 40 Cb 0.01 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 3mli h LEU 40 CO -0.05 0.21 0.48 0.25 0.09 0.00 0.00 178.44 179.42 3mli h LEU 41 N -0.04 1.13 -0.42 1.67 5.85 -0.97 -0.82 115.31 121.70 3mli h LEU 41 Ca 0.02 -0.11 -0.04 0.00 0.84 0.00 0.00 57.88 58.59 3mli h LEU 41 Cb 0.15 -0.29 -0.02 0.00 0.37 0.00 0.00 40.66 40.87 3mli h LEU 41 CO -0.00 0.92 0.09 0.00 -0.34 0.00 0.00 178.44 179.11 3mli h ALA 42 N 1.26 0.56 -0.11 1.25 0.00 -0.80 -0.64 119.26 120.78 3mli h ALA 42 Ca 0.31 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 3mli h ALA 42 Cb 0.05 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.68 3mli h ALA 42 CO -0.05 0.25 0.05 1.37 0.00 0.00 0.00 179.25 180.87 3mli h LEU 43 N 0.55 0.14 -0.04 0.00 8.10 -0.65 -1.07 115.31 122.33 3mli h LEU 43 Ca 0.13 -0.13 0.03 0.00 0.11 0.00 0.00 57.88 58.02 3mli h LEU 43 Cb 0.34 -0.04 -0.04 0.00 -0.44 0.00 0.00 40.66 40.49 3mli h LEU 43 CO 0.00 0.23 -0.16 0.00 -4.11 0.00 0.00 178.44 174.40 3mli h GLU 45 N -0.24 0.93 -0.46 0.00 4.39 -1.07 -2.87 114.58 115.26 3mli h GLU 45 Ca 0.06 -0.20 -0.06 0.00 0.34 0.00 0.00 59.36 59.50 3mli h GLU 45 Cb 0.32 -0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 28.82 3mli h GLU 45 CO -0.18 0.83 0.03 1.15 -1.16 0.00 0.00 179.01 179.68 3mli h THR 46 N 0.84 1.23 -0.56 1.13 2.02 -1.05 -3.08 112.91 113.44 3mli h THR 46 Ca 0.19 -0.92 -0.04 0.00 0.77 0.00 0.00 66.41 66.41 3mli h THR 46 Cb 0.30 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 67.54 3mli h THR 46 CO -0.00 0.33 0.19 0.15 0.37 0.00 0.00 175.52 176.55 3mli h PHE 47 N 0.70 0.89 -0.60 3.16 3.57 -1.04 -0.63 116.94 122.98 3mli h PHE 47 Ca 0.14 -0.08 -0.03 0.00 3.53 0.00 0.00 57.97 61.52 3mli h PHE 47 Cb 0.39 -0.26 -0.03 0.00 2.79 0.00 0.00 35.95 38.85 3mli h PHE 47 CO 0.02 0.74 0.24 0.82 -2.23 0.00 0.00 178.31 177.90 3mli h ILE 48 N 0.78 1.22 0.08 1.41 2.04 -1.43 0.36 117.51 121.95 3mli h ILE 48 Ca 0.18 -0.68 -0.25 0.00 1.00 0.00 0.00 64.86 65.11 3mli h ILE 48 Cb 0.26 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 36.85 3mli h ILE 48 CO -0.01 0.27 -1.11 -0.33 0.00 0.00 0.00 178.15 176.97 3mli h GLU 49 N 0.87 0.34 -0.55 2.37 5.08 -1.51 0.16 114.58 121.32 3mli h GLU 49 Ca 0.20 -0.46 -0.09 0.00 -1.00 0.00 0.00 59.36 58.02 3mli h GLU 49 Cb 0.18 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 3mli h GLU 49 CO -0.02 1.17 -0.00 -0.22 -1.00 0.00 0.00 179.01 178.94 3mli h LYS 50 N 0.14 0.95 -0.00 2.33 3.11 -0.75 -2.69 116.57 119.66 3mli h LYS 50 Ca -0.11 -0.28 0.00 0.00 -2.81 0.00 0.00 60.65 57.44 3mli h LYS 50 Cb 1.79 -0.10 0.00 0.00 -1.00 0.00 0.00 32.23 32.93 3mli h LYS 50 CO 0.19 0.94 -0.24 -1.91 -2.81 0.00 0.00 179.45 175.62 3mli n GLU 51 N -4.19 0.20 -3.31 1.90 4.07 0.08 -4.99 120.64 114.41 3mli n GLU 51 Ca 0.03 -0.08 -0.17 0.00 -0.06 0.00 0.00 57.16 56.88 3mli n GLU 51 Cb 0.33 -1.50 0.07 0.00 -0.06 0.00 0.00 31.44 30.28 3mli n GLU 51 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 3mli n ASP 52 N -1.34 -6.49 0.00 4.31 -0.08 -0.54 -4.97 116.55 107.44 3mli n ASP 52 Ca 0.08 -0.75 0.00 0.00 -1.51 0.00 0.00 54.79 52.61 3mli n ASP 52 Cb 0.32 -4.98 0.00 0.00 2.34 0.00 0.00 41.12 38.80 3mli n ASP 52 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 3mli n LEU 53 N -3.35 1.26 -0.21 -2.67 4.77 0.45 -4.80 117.00 112.45 3mli n LEU 53 Ca -0.07 -1.26 0.30 0.00 -0.03 0.00 0.00 56.01 54.95 3mli n LEU 53 Cb 0.62 0.00 0.73 0.00 -2.33 0.00 0.00 43.42 42.44 3mli n LEU 53 CO 0.60 0.31 1.28 1.05 -1.33 0.00 0.00 177.39 179.30 3mli h GLU 54 N 0.00 0.00 0.02 3.23 9.09 -1.92 0.21 114.58 125.21 3mli h GLU 54 Ca 0.00 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.41 3mli h GLU 54 Cb 0.33 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.43 3mli h GLU 54 CO 0.00 0.00 -0.01 0.93 0.05 0.00 0.00 179.01 179.98 3mli h GLU 55 N 0.00 -0.03 -0.08 1.06 5.08 -1.93 -2.61 114.58 116.07 3mli h GLU 55 Ca 0.46 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.76 3mli h GLU 55 Cb 1.88 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 31.13 3mli h GLU 55 CO -0.00 0.66 -0.23 0.87 -1.00 0.00 0.00 179.01 179.31 3mli h LYS 56 N -0.76 0.13 -0.01 2.33 6.56 -1.42 -2.98 116.57 120.43 3mli h LYS 56 Ca -0.00 -0.04 -0.25 0.00 -1.06 0.00 0.00 60.65 59.30 3mli h LYS 56 Cb 0.70 -0.02 0.02 0.00 -0.57 0.00 0.00 32.23 32.36 3mli h LYS 56 CO 0.00 0.36 -0.99 0.35 -2.06 0.00 0.00 179.45 177.11 3mli h PHE 57 N 0.12 0.92 -0.21 -1.35 3.57 -0.76 -2.99 116.94 116.25 3mli h PHE 57 Ca 0.02 -0.49 -0.03 0.00 3.53 0.00 0.00 57.97 60.99 3mli h PHE 57 Cb 0.47 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 39.09 3mli h PHE 57 CO 0.00 1.33 -0.02 0.93 -2.23 0.00 0.00 178.31 178.32 3mli h GLU 58 N 0.36 0.30 0.00 1.11 3.07 -1.30 0.14 114.58 118.26 3mli h GLU 58 Ca -0.11 -0.05 -0.11 0.00 -0.50 0.00 0.00 59.36 58.59 3mli h GLU 58 Cb 1.64 -0.05 -0.02 0.00 -0.84 0.00 0.00 28.75 29.48 3mli h GLU 58 CO 0.19 0.34 -0.73 0.66 -1.40 0.00 0.00 179.01 178.07 3mli h SER 59 N 0.30 0.00 -0.12 1.42 4.64 -1.62 -2.62 113.55 115.55 3mli h SER 59 Ca 0.07 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.21 3mli h SER 59 Cb 0.23 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.33 3mli h SER 59 CO 0.01 0.45 -0.61 0.15 -0.87 0.00 0.00 176.83 175.95 3mli h PHE 60 N 0.00 0.84 -0.51 4.77 3.57 -1.24 -2.35 116.94 122.01 3mli h PHE 60 Ca -0.04 -0.38 -0.07 0.00 3.53 0.00 0.00 57.97 61.01 3mli h PHE 60 Cb 1.38 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 39.97 3mli h PHE 60 CO 0.00 1.18 0.05 0.00 -2.23 0.00 0.00 178.31 177.30 3mli h ALA 61 N 0.50 1.12 -0.01 2.41 0.00 -0.79 -2.77 119.26 119.72 3mli h ALA 61 Ca -0.04 -0.25 -0.16 0.00 0.00 0.00 0.00 54.91 54.46 3mli h ALA 61 Cb 1.25 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 3mli h ALA 61 CO 0.13 0.57 -0.73 1.57 0.00 0.00 0.00 179.25 180.79 3mli h LYS 62 N 0.78 0.07 0.00 0.00 5.09 -1.50 -3.19 116.57 117.82 3mli h LYS 62 Ca 0.16 -0.07 -0.02 0.00 0.09 0.00 0.00 60.65 60.81 3mli h LYS 62 Cb 0.40 0.02 -0.00 0.00 0.10 0.00 0.00 32.23 32.75 3mli h LYS 62 CO 0.01 0.77 -0.10 0.00 -2.09 0.00 0.00 179.45 178.04 3mli h ALA 63 N 1.21 1.29 -0.78 0.07 0.00 -1.12 -2.96 119.26 116.97 3mli h ALA 63 Ca -0.01 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.86 3mli h ALA 63 Cb 1.29 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 19.00 3mli h ALA 63 CO 0.10 0.13 0.47 1.25 0.00 0.00 0.00 179.25 181.19 3mli h LEU 64 N 0.00 0.72 -1.54 0.00 6.46 -1.52 -0.89 115.31 118.54 3mli h LEU 64 Ca -0.00 0.02 -0.03 0.00 -0.12 0.00 0.00 57.88 57.75 3mli h LEU 64 Cb 0.30 -0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.09 3mli h LEU 64 CO 0.01 0.47 -0.05 0.03 -0.62 0.00 0.00 178.44 178.28 3mli h ARG 65 N 0.86 0.23 0.00 1.25 2.47 -1.72 -3.27 114.38 114.19 3mli h ARG 65 Ca 0.34 -0.04 -0.17 0.00 -1.26 0.00 0.00 59.98 58.85 3mli h ARG 65 Cb 0.17 -0.04 -0.03 0.00 -1.65 0.00 0.00 29.97 28.42 3mli h ARG 65 CO -0.17 0.30 -2.13 0.44 0.56 0.00 0.00 179.97 178.97 3mli n ILE 66 N -4.35 0.64 -3.37 2.04 -6.64 -1.06 -4.95 119.36 101.66 3mli n ILE 66 Ca -0.01 -0.64 -0.41 0.00 -1.77 0.00 0.00 62.75 59.93 3mli n ILE 66 Cb 0.20 -0.22 -0.09 0.00 -1.44 0.00 0.00 39.64 38.09 3mli n ILE 66 CO 0.00 0.00 0.00 -0.62 -1.77 0.00 0.00 176.55 174.16 3mli s ASP 67 N -4.86 6.21 0.29 7.28 2.15 -0.36 -4.97 116.67 122.41 3mli s ASP 67 Ca -0.08 -0.14 0.09 0.00 0.43 0.00 0.00 52.55 52.84 3mli s ASP 67 Cb 0.10 -2.21 0.43 0.00 -0.30 0.00 0.00 42.92 40.94 3mli s ASP 67 CO 0.83 -0.35 1.67 1.05 -0.17 0.00 0.00 175.17 178.19 3mli h GLU 68 N 8.43 0.10 -0.37 4.34 4.11 -1.90 -1.70 114.58 127.60 3mli h GLU 68 Ca -0.30 -0.06 -0.12 0.00 0.07 0.00 0.00 59.36 58.95 3mli h GLU 68 Cb 1.14 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.39 3mli h GLU 68 CO 0.70 0.60 -0.24 0.93 0.07 0.00 0.00 179.01 181.07 3mli h GLU 69 N 0.08 0.82 -0.14 1.06 5.08 -1.96 -2.68 114.58 116.85 3mli h GLU 69 Ca -0.00 -0.39 -0.20 0.00 -1.00 0.00 0.00 59.36 57.77 3mli h GLU 69 Cb 0.94 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.18 3mli h GLU 69 CO 0.07 1.02 -0.72 1.25 -1.00 0.00 0.00 179.01 179.64 3mli h LEU 70 N 0.62 0.73 -0.91 1.33 5.85 -1.92 -2.58 115.31 118.43 3mli h LEU 70 Ca 0.08 -0.46 0.11 0.00 0.84 0.00 0.00 57.88 58.44 3mli h LEU 70 Cb 0.81 -0.21 -0.08 0.00 0.37 0.00 0.00 40.66 41.55 3mli h LEU 70 CO 0.07 1.23 0.55 1.56 -0.34 0.00 0.00 178.44 181.50 3mli h GLN 71 N 0.43 0.87 -0.03 1.25 4.20 -1.27 -0.02 115.11 120.54 3mli h GLN 71 Ca -0.03 -0.05 -0.22 0.00 0.06 0.00 0.00 58.65 58.40 3mli h GLN 71 Cb 1.31 -0.20 0.02 0.00 0.30 0.00 0.00 27.48 28.91 3mli h GLN 71 CO 0.14 0.57 -0.84 0.37 -0.67 0.00 0.00 178.83 178.40 3mli h GLN 72 N 0.89 0.62 -0.85 1.46 5.75 -1.50 -2.73 115.11 118.76 3mli h GLN 72 Ca 0.45 -0.63 0.04 0.00 -0.15 0.00 0.00 58.65 58.35 3mli h GLN 72 Cb 0.42 0.17 -0.05 0.00 1.07 0.00 0.00 27.48 29.09 3mli h GLN 72 CO -0.26 1.24 0.55 -0.22 -2.65 0.00 0.00 178.83 177.49 3mli h LYS 73 N 0.25 1.03 -0.13 1.69 1.63 -0.96 -0.13 116.57 119.95 3mli h LYS 73 Ca -0.10 -0.06 -0.08 0.00 -0.85 0.00 0.00 60.65 59.56 3mli h LYS 73 Cb 1.51 -0.23 0.00 0.00 -0.60 0.00 0.00 32.23 32.91 3mli h LYS 73 CO 0.17 0.68 -0.22 0.82 -3.45 0.00 0.00 179.45 177.45 3mli h ILE 74 N 1.06 1.37 -0.80 2.00 1.08 -1.12 -2.92 117.51 118.18 3mli h ILE 74 Ca 0.34 -1.47 0.08 0.00 -0.39 0.00 0.00 64.86 63.42 3mli h ILE 74 Cb 0.02 2.03 -0.05 0.00 -3.07 0.00 0.00 36.82 35.74 3mli h ILE 74 CO -0.12 0.43 0.52 -0.33 -0.69 0.00 0.00 178.15 177.96 3mli h GLU 75 N -0.04 0.77 -0.32 2.37 4.39 -1.13 -0.84 114.58 119.78 3mli h GLU 75 Ca 0.01 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.64 3mli h GLU 75 Cb 0.80 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 29.26 3mli h GLU 75 CO 0.05 0.51 0.12 1.03 -1.16 0.00 0.00 179.01 179.55 3mli h SER 76 N 0.79 0.44 -0.33 1.42 0.87 -0.99 -2.11 113.55 113.64 3mli h SER 76 Ca 0.36 -0.18 -0.15 0.00 -1.23 0.00 0.00 61.79 60.60 3mli h SER 76 Cb 0.37 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.20 3mli h SER 76 CO -0.14 0.50 -0.34 -0.09 -0.53 0.00 0.00 176.83 176.23 3mli h ARG 77 N 0.36 0.87 -0.34 2.24 2.43 -1.13 -1.75 114.38 117.05 3mli h ARG 77 Ca 0.10 -0.43 0.06 0.00 -0.81 0.00 0.00 59.98 58.90 3mli h ARG 77 Cb 0.20 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 29.70 3mli h ARG 77 CO -0.01 1.07 0.03 0.87 -1.51 0.00 0.00 179.97 180.42 3mli h LYS 78 N 0.72 0.13 -0.32 0.20 1.57 -1.12 0.22 116.57 117.97 3mli h LYS 78 Ca 0.07 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.86 3mli h LYS 78 Cb 0.91 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 33.17 3mli h LYS 78 CO 0.08 0.08 0.16 1.15 -0.57 0.00 0.00 179.45 180.36 3mli h THR 79 N 0.13 0.99 -0.13 -0.16 2.02 -1.28 -0.87 112.91 113.61 3mli h THR 79 Ca 0.17 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 67.23 3mli h THR 79 Cb 0.21 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 67.24 3mli h THR 79 CO -0.25 0.06 0.08 0.44 0.37 0.00 0.00 175.52 176.22 3mli h ASP 80 N 0.34 0.15 -0.14 4.18 3.32 -0.46 -0.75 116.42 123.05 3mli h ASP 80 Ca 0.13 -0.02 0.02 0.00 0.02 0.00 0.00 57.03 57.19 3mli h ASP 80 Cb 0.05 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 3mli h ASP 80 CO -0.09 0.12 -0.00 0.40 -1.72 0.00 0.00 179.24 177.95 3mli h ILE 81 N 0.16 0.90 -0.53 0.35 2.04 -0.35 -2.35 117.51 117.73 3mli h ILE 81 Ca 0.05 -0.01 0.05 0.00 1.00 0.00 0.00 64.86 65.94 3mli h ILE 81 Cb -0.00 0.85 -0.05 0.00 -0.74 0.00 0.00 36.82 36.88 3mli h ILE 81 CO -0.01 0.01 0.26 0.58 0.00 0.00 0.00 178.15 178.99 3mli h VAL 82 N 0.04 0.95 -0.29 1.67 2.07 -1.02 -0.24 116.25 119.43 3mli h VAL 82 Ca 0.07 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 3mli h VAL 82 Cb 0.08 0.39 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 3mli h VAL 82 CO -0.12 0.09 0.15 0.40 0.02 0.00 0.00 177.57 178.12 3mli h ILE 83 N 0.51 1.14 -0.62 4.57 2.04 -0.83 -0.76 117.51 123.56 3mli h ILE 83 Ca 0.23 -0.39 -0.08 0.00 1.00 0.00 0.00 64.86 65.63 3mli h ILE 83 Cb 0.15 0.86 -0.02 0.00 -0.74 0.00 0.00 36.82 37.07 3mli h ILE 83 CO -0.17 0.14 0.07 -0.61 0.00 0.00 0.00 178.15 177.58 3mli h GLN 84 N 0.35 1.05 -0.31 2.37 5.75 -1.20 -0.71 115.11 122.42 3mli h GLN 84 Ca 0.10 -0.30 0.03 0.00 -0.15 0.00 0.00 58.65 58.33 3mli h GLN 84 Cb 0.09 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.50 3mli h GLN 84 CO -0.01 0.99 0.13 1.03 -2.65 0.00 0.00 178.83 178.32 3mli h SER 85 N 0.96 0.16 -0.59 -0.69 0.87 -0.81 0.26 113.55 113.70 3mli h SER 85 Ca 0.18 0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.73 3mli h SER 85 Cb 0.48 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.41 3mli h SER 85 CO 0.02 0.13 0.24 0.24 -0.53 0.00 0.00 176.83 176.92 3mli h MET 86 N 0.27 0.89 -0.39 2.24 2.86 -0.90 -1.69 114.93 118.21 3mli h MET 86 Ca 0.13 -0.16 -0.00 0.00 -2.06 0.00 0.00 59.70 57.61 3mli h MET 86 Cb 0.08 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 31.58 3mli h MET 86 CO -0.12 0.76 0.23 0.00 1.06 0.00 0.00 176.91 178.84 3mli h ALA 87 N 1.08 0.50 -0.76 6.32 0.00 -0.50 0.77 119.26 126.67 3mli h ALA 87 Ca 0.20 -0.07 0.02 0.00 0.00 0.00 0.00 54.91 55.06 3mli h ALA 87 Cb 0.20 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 3mli h ALA 87 CO -0.02 0.01 0.49 -0.91 0.00 0.00 0.00 179.25 178.82 3mli h ASN 88 N 0.51 0.81 -0.04 0.00 -0.26 -0.09 0.24 115.58 116.75 3mli h ASN 88 Ca 0.14 -0.01 -0.01 0.00 -0.56 0.00 0.00 56.30 55.86 3mli h ASN 88 Cb 0.03 -0.19 -0.00 0.00 -1.06 0.00 0.00 38.32 37.10 3mli h ASN 88 CO -0.02 0.57 -0.02 0.40 -1.06 0.00 0.00 177.43 177.30 3mli h ILE 89 N 0.96 1.31 -0.46 2.81 2.04 -0.98 -2.37 117.51 120.82 3mli h ILE 89 Ca 0.30 -0.97 0.04 0.00 1.00 0.00 0.00 64.86 65.23 3mli h ILE 89 Cb -0.02 1.88 -0.03 0.00 -0.74 0.00 0.00 36.82 37.91 3mli h ILE 89 CO -0.10 0.26 0.31 -0.07 0.00 0.00 0.00 178.15 178.55 3mli h LEU 90 N -0.29 0.39 -0.61 1.44 3.38 -0.63 -1.45 115.31 117.54 3mli h LEU 90 Ca 0.01 -0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 3mli h LEU 90 Cb 0.43 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 3mli h LEU 90 CO 0.01 0.27 0.08 -1.28 0.09 0.00 0.00 178.44 177.61 3mli h SER 91 N 0.46 0.98 1.20 -0.43 0.87 -0.86 -3.01 113.55 112.77 3mli h SER 91 Ca 0.19 -0.27 -0.00 0.00 -1.23 0.00 0.00 61.79 60.48 3mli h SER 91 Cb 0.19 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 61.89 3mli h SER 91 CO -0.05 1.00 -0.01 1.23 -0.53 0.00 0.00 176.83 178.47 3mli h GLY 92 N 0.93 0.00 -5.37 5.77 0.00 -0.74 -3.44 103.07 100.22 3mli h GLY 92 Ca 0.18 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 46.98 3mli h GLY 92 CO 0.02 0.00 1.21 1.08 0.00 0.00 0.00 176.54 178.85 3mli s LEU 93 N -6.22 4.39 0.98 3.11 1.02 -0.92 -4.98 118.68 116.07 3mli s LEU 93 Ca 0.02 2.57 -0.14 0.00 0.02 0.00 0.00 54.13 56.61 3mli s LEU 93 Cb 0.08 -3.53 0.18 0.00 0.02 0.00 0.00 46.19 42.94 3mli s LEU 93 CO 0.57 -1.05 1.14 -1.61 0.02 0.00 0.00 176.35 175.43 3mli s GLU 94 N 4.42 0.57 -1.16 1.70 2.02 -1.26 -4.98 118.70 120.01 3mli s GLU 94 Ca 0.86 0.21 -0.17 0.00 0.02 0.00 0.00 54.97 55.88 3mli s GLU 94 Cb -0.41 -1.78 0.12 0.00 0.10 0.00 0.00 34.13 32.17 3mli s GLU 94 CO 0.39 -2.57 1.45 -1.01 0.02 0.00 0.00 175.26 173.55 3mli s HIS 95 N -3.23 3.14 -1.83 1.61 3.76 -1.26 -5.21 115.29 112.27 3mli s HIS 95 Ca 0.66 -1.72 0.00 0.00 -0.15 0.00 0.00 55.06 53.85 3mli s HIS 95 Cb -0.14 -4.46 0.00 0.00 1.11 0.00 0.00 32.58 29.09 3mli s HIS 95 CO 0.55 -1.58 0.46 -2.39 -0.85 0.00 0.00 174.74 170.92