#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 0.00 -0.57 2.11 0.05 -2.02 -3.18 116.97 113.36 3mli h TYR 4 Ca 0.00 0.00 0.13 0.00 0.05 0.00 0.00 58.73 58.91 3mli h TYR 4 Cb 0.00 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 37.71 3mli h TYR 4 CO 0.00 0.52 0.39 0.77 -1.05 0.00 0.00 178.16 178.79 3mli h SER 5 N 0.00 0.17 0.18 3.88 0.02 -1.98 -2.05 113.55 113.77 3mli h SER 5 Ca -0.01 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3mli h SER 5 Cb 0.98 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.49 3mli h SER 5 CO 0.07 0.09 0.00 -0.33 -1.14 0.00 0.00 176.83 175.52 3mli h GLU 6 N 0.18 0.00 -6.73 3.45 3.07 -1.92 -2.80 114.58 109.83 3mli h GLU 6 Ca 0.27 0.00 -0.53 0.00 -0.50 0.00 0.00 59.36 58.61 3mli h GLU 6 Cb 0.82 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.80 3mli h GLU 6 CO -0.04 0.00 0.95 -0.51 -1.40 0.00 0.00 179.01 178.01 3mli s LEU 7 N -5.52 4.36 0.61 1.33 1.43 -0.77 -4.75 118.68 115.37 3mli s LEU 7 Ca -0.03 2.91 0.29 0.00 -1.03 0.00 0.00 54.13 56.28 3mli s LEU 7 Cb 0.10 -3.62 1.61 0.00 0.03 0.00 0.00 46.19 44.31 3mli s LEU 7 CO 0.36 -0.94 1.89 -0.08 0.23 0.00 0.00 176.35 177.81 3mli h GLU 8 N 5.82 0.00 -0.17 1.70 4.81 -1.91 0.21 114.58 125.04 3mli h GLU 8 Ca -0.45 0.00 -0.18 0.00 -0.13 0.00 0.00 59.36 58.60 3mli h GLU 8 Cb 1.21 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.59 3mli h GLU 8 CO 0.87 0.00 -0.65 0.97 -0.73 0.00 0.00 179.01 179.48 3mli h ILE 9 N 0.00 1.32 0.00 2.32 2.10 -1.93 -3.32 117.51 118.00 3mli h ILE 9 Ca 0.00 -1.92 -0.14 0.00 1.08 0.00 0.00 64.86 63.89 3mli h ILE 9 Cb 0.55 1.88 -0.02 0.00 -1.09 0.00 0.00 36.82 38.14 3mli h ILE 9 CO 0.00 0.60 -1.16 -0.26 -1.08 0.00 0.00 178.15 176.25 3mli h PHE 10 N 0.45 0.00 -6.09 2.19 0.04 -0.85 -3.49 116.94 109.19 3mli h PHE 10 Ca -0.01 0.00 -0.43 0.00 2.80 0.00 0.00 57.97 60.33 3mli h PHE 10 Cb 1.23 0.00 0.04 0.00 2.20 0.00 0.00 35.95 39.42 3mli h PHE 10 CO 0.06 0.51 -0.77 0.39 -0.60 0.00 0.00 178.31 177.90 3mli n GLU 11 N -2.95 -5.86 -1.06 1.51 1.02 -0.95 -2.08 120.64 110.26 3mli n GLU 11 Ca -0.06 0.67 -0.02 0.00 -0.02 0.00 0.00 57.16 57.73 3mli n GLU 11 Cb 0.79 -5.49 -0.01 0.00 -0.02 0.00 0.00 31.44 26.71 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 -1.65 0.32 2.96 0.62 0.00 -1.05 -4.91 105.19 101.47 3mli n GLY 12 Ca -0.11 -0.04 -0.07 0.00 0.00 0.00 0.00 46.02 45.80 3mli n GLY 12 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3mli s ASN 13 N -2.11 -0.43 0.38 1.61 3.04 -0.88 -4.97 114.94 111.58 3mli s ASN 13 Ca 0.00 -1.29 0.20 0.00 0.04 0.00 0.00 52.86 51.81 3mli s ASN 13 Cb 0.00 1.35 0.61 0.00 -1.54 0.00 0.00 41.25 41.67 3mli s ASN 13 CO 0.00 -0.19 1.69 -0.65 -3.04 0.00 0.00 177.10 174.92 3mli h PRO 14 N 6.71 0.00 0.20 0.43 0.11 -1.87 -3.09 132.00 134.48 3mli h PRO 14 Ca 0.06 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.16 3mli h PRO 14 Cb 1.11 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3mli h PRO 14 CO 0.14 0.32 -0.10 1.25 -0.21 0.00 0.00 178.00 179.40 3mli h LEU 15 N 0.00 -0.23 -1.44 2.35 7.12 -1.94 0.21 115.31 121.38 3mli h LEU 15 Ca -0.00 -0.08 -0.00 0.00 0.13 0.00 0.00 57.88 57.92 3mli h LEU 15 Cb 0.97 0.06 -0.00 0.00 -0.53 0.00 0.00 40.66 41.16 3mli h LEU 15 CO 0.04 -0.06 -0.00 0.44 -0.13 0.00 0.00 178.44 178.73 3mli h ASP 16 N -0.38 0.00 0.89 1.25 3.32 -1.95 -2.10 116.42 117.44 3mli h ASP 16 Ca -0.03 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.80 3mli h ASP 16 Cb 0.30 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.82 3mli h ASP 16 CO 0.05 0.00 -1.04 0.11 -1.72 0.00 0.00 179.24 176.64 3mli h LYS 17 N 0.00 0.07 -0.06 3.56 1.57 -1.40 -2.68 116.57 117.63 3mli h LYS 17 Ca -0.00 -0.12 -0.02 0.00 -1.87 0.00 0.00 60.65 58.65 3mli h LYS 17 Cb 0.52 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.87 3mli h LYS 17 CO 0.00 1.04 -0.03 2.35 -0.57 0.00 0.00 179.45 182.23 3mli h TRP 18 N 0.02 0.15 -0.79 -1.35 7.01 -0.11 -1.72 115.95 119.16 3mli h TRP 18 Ca -0.04 -0.04 0.11 0.00 2.11 0.00 0.00 58.89 61.03 3mli h TRP 18 Cb 1.79 -0.03 -0.08 0.00 -2.10 0.00 0.00 29.16 28.73 3mli h TRP 18 CO 0.02 0.52 0.42 -0.91 -2.79 0.00 0.00 178.44 175.70 3mli h ASN 19 N -0.26 0.55 -0.38 2.65 2.35 -1.47 0.24 115.58 119.26 3mli h ASN 19 Ca 0.01 0.06 0.00 0.00 -0.55 0.00 0.00 56.30 55.83 3mli h ASN 19 Cb 0.49 -0.03 -0.02 0.00 0.05 0.00 0.00 38.32 38.81 3mli h ASN 19 CO 0.01 0.30 0.25 -0.78 -1.65 0.00 0.00 177.43 175.55 3mli h ASP 20 N 0.68 0.45 -0.06 5.81 3.58 -1.36 0.03 116.42 125.54 3mli h ASP 20 Ca 0.40 -0.02 -0.01 0.00 0.42 0.00 0.00 57.03 57.82 3mli h ASP 20 Cb 0.44 -0.11 -0.00 0.00 1.72 0.00 0.00 39.33 41.38 3mli h ASP 20 CO -0.29 0.34 0.01 0.40 -2.88 0.00 0.00 179.24 176.82 3mli h ILE 21 N 0.52 1.19 0.07 2.25 2.04 -0.24 -1.39 117.51 121.95 3mli h ILE 21 Ca 0.14 -0.57 0.02 0.00 1.00 0.00 0.00 64.86 65.45 3mli h ILE 21 Cb -0.04 1.47 -0.05 0.00 -0.74 0.00 0.00 36.82 37.46 3mli h ILE 21 CO -0.03 0.16 -0.37 0.40 0.00 0.00 0.00 178.15 178.31 3mli h ILE 22 N -0.13 0.23 -0.05 -0.67 1.08 -0.38 0.34 117.51 117.93 3mli h ILE 22 Ca 0.02 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.49 3mli h ILE 22 Cb 0.24 0.23 0.00 0.00 -3.07 0.00 0.00 36.82 34.22 3mli h ILE 22 CO 0.00 0.00 0.00 0.49 -0.69 0.00 0.00 178.15 177.95 3mli n PHE 23 N -5.44 0.10 0.00 1.37 3.72 -0.02 -3.96 117.46 113.23 3mli n PHE 23 Ca -0.06 -0.04 0.00 0.00 -0.05 0.00 0.00 57.45 57.30 3mli n PHE 23 Cb 0.35 -0.04 0.00 0.00 -0.94 0.00 0.00 39.48 38.86 3mli n PHE 23 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 176.76 177.43 3mli n HIS 24 N -0.23 0.00 -1.81 1.38 8.25 -0.53 -5.01 115.22 117.27 3mli n HIS 24 Ca 0.02 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.19 3mli n HIS 24 Cb 0.12 0.00 0.10 0.00 1.12 0.00 0.00 29.99 31.34 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 -0.68 2.43 0.56 -1.41 0.00 0.11 -5.00 121.76 117.77 3mli s ALA 25 Ca 0.00 -0.63 -0.21 0.00 0.00 0.00 0.00 51.96 51.12 3mli s ALA 25 Cb 0.00 -2.97 -0.04 0.00 0.00 0.00 0.00 23.12 20.10 3mli s ALA 25 CO 0.00 -1.84 1.33 -1.13 0.00 0.00 0.00 175.76 174.12 3mli n SER 26 N -3.44 2.53 -0.28 0.00 3.41 -1.26 -4.80 113.62 109.78 3mli n SER 26 Ca 0.08 0.95 0.08 0.00 -0.26 0.00 0.00 58.87 59.72 3mli n SER 26 Cb 0.61 -1.57 0.32 0.00 -0.26 0.00 0.00 64.21 63.31 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 0.81 0.06 4.33 -0.00 -1.94 -1.13 116.57 119.98 3mli h LYS 27 Ca -0.51 -0.05 0.02 0.00 -0.00 0.00 0.00 60.65 60.12 3mli h LYS 27 Cb 1.31 -0.18 -0.05 0.00 -0.00 0.00 0.00 32.23 33.31 3mli h LYS 27 CO 0.56 0.54 -0.42 1.57 -0.00 0.00 0.00 179.45 181.70 3mli h LYS 28 N 0.84 -0.59 -0.21 0.07 2.10 -1.99 0.14 116.57 116.93 3mli h LYS 28 Ca 0.42 0.04 -0.01 0.00 -2.00 0.00 0.00 60.65 59.09 3mli h LYS 28 Cb 0.46 0.13 -0.01 0.00 -0.90 0.00 0.00 32.23 31.92 3mli h LYS 28 CO -0.18 -0.39 0.08 -0.07 -2.00 0.00 0.00 179.45 176.88 3mli h LEU 29 N -0.61 0.30 -0.38 7.07 3.38 -1.82 -1.69 115.31 121.55 3mli h LEU 29 Ca 0.03 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 3mli h LEU 29 Cb 0.67 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.32 3mli h LEU 29 CO -0.28 0.40 0.22 0.28 0.09 0.00 0.00 178.44 179.15 3mli h SER 30 N 0.18 0.46 -0.65 -0.43 0.02 -1.11 -0.12 113.55 111.90 3mli h SER 30 Ca 0.07 -0.07 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 3mli h SER 30 Cb 0.20 -0.12 -0.03 0.00 0.14 0.00 0.00 62.40 62.59 3mli h SER 30 CO -0.00 0.40 0.30 0.11 -1.14 0.00 0.00 176.83 176.49 3mli h LYS 31 N 0.49 0.95 0.06 3.45 6.56 -0.69 -0.30 116.57 127.09 3mli h LYS 31 Ca 0.14 -0.15 0.01 0.00 -1.06 0.00 0.00 60.65 59.59 3mli h LYS 31 Cb 0.03 -0.17 -0.02 0.00 -0.57 0.00 0.00 32.23 31.50 3mli h LYS 31 CO -0.02 0.77 -0.11 0.87 -2.06 0.00 0.00 179.45 178.89 3mli h LYS 32 N 0.90 -0.22 -0.33 3.15 6.56 -0.98 -1.95 116.57 123.71 3mli h LYS 32 Ca 0.22 0.01 -0.03 0.00 -1.06 0.00 0.00 60.65 59.79 3mli h LYS 32 Cb 0.14 0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 31.84 3mli h LYS 32 CO -0.03 -0.14 0.07 1.49 -2.06 0.00 0.00 179.45 178.78 3mli h GLU 33 N -0.23 0.53 -0.63 3.15 4.57 -0.90 -2.24 114.58 118.84 3mli h GLU 33 Ca 0.02 -0.13 -0.08 0.00 -1.18 0.00 0.00 59.36 57.99 3mli h GLU 33 Cb 0.24 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 28.74 3mli h GLU 33 CO -0.07 0.60 0.08 -0.07 -1.18 0.00 0.00 179.01 178.37 3mli h LEU 34 N 0.37 1.02 -1.45 1.64 3.38 -0.99 -1.94 115.31 117.34 3mli h LEU 34 Ca 0.10 -0.27 -0.05 0.00 0.09 0.00 0.00 57.88 57.76 3mli h LEU 34 Cb 0.32 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3mli h LEU 34 CO 0.00 1.03 -0.12 -0.08 0.09 0.00 0.00 178.44 179.36 3mli h GLU 35 N 0.97 0.21 -0.36 1.13 4.81 -1.28 -0.27 114.58 119.78 3mli h GLU 35 Ca 0.19 -0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 59.31 3mli h GLU 35 Cb 0.46 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.80 3mli h GLU 35 CO 0.02 0.34 -0.04 -0.09 -0.73 0.00 0.00 179.01 178.51 3mli h ARG 36 N 0.20 0.66 -0.39 1.92 2.43 -0.99 -0.11 114.38 118.11 3mli h ARG 36 Ca 0.04 -0.23 -0.14 0.00 -0.81 0.00 0.00 59.98 58.84 3mli h ARG 36 Cb 0.35 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 3mli h ARG 36 CO 0.02 0.80 -0.30 -0.07 -1.51 0.00 0.00 179.97 178.90 3mli h LEU 37 N 0.46 0.89 -0.41 3.80 3.38 -0.58 -1.77 115.31 121.07 3mli h LEU 37 Ca 0.10 -0.36 -0.05 0.00 0.09 0.00 0.00 57.88 57.65 3mli h LEU 37 Cb 0.52 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 3mli h LEU 37 CO 0.03 1.12 0.06 -0.07 0.09 0.00 0.00 178.44 179.67 3mli h LEU 38 N 0.72 0.66 -1.17 1.67 3.38 -0.96 -1.03 115.31 118.57 3mli h LEU 38 Ca 0.08 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 57.77 3mli h LEU 38 Cb 0.86 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.40 3mli h LEU 38 CO 0.08 0.76 0.36 -0.08 0.09 0.00 0.00 178.44 179.65 3mli h GLU 39 N 0.54 0.94 -0.07 1.13 4.81 -0.93 -0.27 114.58 120.72 3mli h GLU 39 Ca 0.12 -0.10 -0.00 0.00 -0.13 0.00 0.00 59.36 59.25 3mli h GLU 39 Cb 0.38 -0.19 -0.00 0.00 0.63 0.00 0.00 28.75 29.57 3mli h GLU 39 CO 0.01 0.69 0.03 -0.07 -0.73 0.00 0.00 179.01 178.94 3mli h LEU 40 N 0.94 0.10 -0.96 1.64 4.07 -0.95 0.12 115.31 120.28 3mli h LEU 40 Ca 0.24 -0.17 -0.02 0.00 0.08 0.00 0.00 57.88 58.01 3mli h LEU 40 Cb 0.03 -0.03 -0.04 0.00 1.08 0.00 0.00 40.66 41.71 3mli h LEU 40 CO -0.04 0.24 0.45 0.25 -1.08 0.00 0.00 178.44 178.27 3mli h LEU 41 N -0.04 1.06 -0.48 1.67 5.85 -0.90 -0.65 115.31 121.82 3mli h LEU 41 Ca 0.02 -0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.58 3mli h LEU 41 Cb 0.17 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 3mli h LEU 41 CO -0.00 0.86 0.05 0.00 -0.34 0.00 0.00 178.44 179.01 3mli h ALA 42 N 1.31 0.64 -0.15 1.25 0.00 -0.83 -0.60 119.26 120.88 3mli h ALA 42 Ca 0.30 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3mli h ALA 42 Cb 0.04 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3mli h ALA 42 CO -0.05 0.39 0.05 -0.07 0.00 0.00 0.00 179.25 179.58 3mli h LEU 43 N 0.67 0.21 -0.01 0.00 3.38 -0.47 -1.08 115.31 118.01 3mli h LEU 43 Ca 0.14 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.95 3mli h LEU 43 Cb 0.43 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 3mli h LEU 43 CO 0.01 0.33 -0.16 0.00 0.09 0.00 0.00 178.44 178.72 3mli h GLU 45 N -0.25 0.64 -0.77 0.00 5.08 -1.07 -2.79 114.58 115.41 3mli h GLU 45 Ca 0.06 -0.19 0.01 0.00 -1.00 0.00 0.00 59.36 58.24 3mli h GLU 45 Cb 0.33 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.47 3mli h GLU 45 CO -0.16 0.73 0.51 1.15 -1.00 0.00 0.00 179.01 180.24 3mli h THR 46 N 0.47 1.19 -0.62 1.13 2.02 -1.12 -2.51 112.91 113.46 3mli h THR 46 Ca 0.11 -0.36 0.03 0.00 0.77 0.00 0.00 66.41 66.97 3mli h THR 46 Cb 0.42 0.06 -0.04 0.00 -1.74 0.00 0.00 68.15 66.85 3mli h THR 46 CO 0.01 0.19 0.37 0.15 0.37 0.00 0.00 175.52 176.61 3mli h PHE 47 N 1.04 0.69 -0.55 3.16 3.57 -1.08 0.22 116.94 123.98 3mli h PHE 47 Ca 0.29 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.85 3mli h PHE 47 Cb -0.11 -0.22 -0.05 0.00 2.79 0.00 0.00 35.95 38.37 3mli h PHE 47 CO -0.02 0.38 0.30 0.82 -2.23 0.00 0.00 178.31 177.56 3mli h ILE 48 N 0.72 0.98 -0.46 1.41 1.08 -1.21 0.34 117.51 120.37 3mli h ILE 48 Ca 0.25 -0.20 -0.14 0.00 -0.39 0.00 0.00 64.86 64.39 3mli h ILE 48 Cb 0.05 0.35 -0.01 0.00 -3.07 0.00 0.00 36.82 34.14 3mli h ILE 48 CO -0.12 0.11 -0.25 -0.33 -0.69 0.00 0.00 178.15 176.86 3mli h GLU 49 N 0.58 0.97 -0.64 2.37 5.08 -1.00 0.85 114.58 122.80 3mli h GLU 49 Ca 0.24 -0.43 -0.07 0.00 -1.00 0.00 0.00 59.36 58.09 3mli h GLU 49 Cb 0.12 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 3mli h GLU 49 CO -0.15 1.10 0.11 -0.22 -1.00 0.00 0.00 179.01 178.85 3mli h LYS 50 N 0.83 1.03 -0.00 2.33 3.11 -0.26 -2.74 116.57 120.87 3mli h LYS 50 Ca 0.10 -0.26 0.00 0.00 -2.81 0.00 0.00 60.65 57.68 3mli h LYS 50 Cb 0.83 -0.13 0.00 0.00 -1.00 0.00 0.00 32.23 31.94 3mli h LYS 50 CO 0.07 0.95 -0.32 -1.91 -2.81 0.00 0.00 179.45 175.44 3mli n GLU 51 N -4.22 0.25 -3.27 1.90 4.07 0.08 -4.99 120.64 114.45 3mli n GLU 51 Ca 0.04 -0.12 -0.15 0.00 -0.06 0.00 0.00 57.16 56.87 3mli n GLU 51 Cb 0.28 -1.50 0.06 0.00 -0.06 0.00 0.00 31.44 30.22 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 -1.27 -6.65 0.00 4.31 -0.08 0.07 -4.98 116.55 107.96 3mli n ASP 52 Ca 0.08 -0.67 0.00 0.00 -1.51 0.00 0.00 54.79 52.69 3mli n ASP 52 Cb 0.33 -5.03 0.00 0.00 2.34 0.00 0.00 41.12 38.76 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 -3.16 1.73 -0.27 -2.67 4.77 0.05 -4.84 117.00 112.61 3mli n LEU 53 Ca -0.07 -1.73 0.02 0.00 -0.03 0.00 0.00 56.01 54.20 3mli n LEU 53 Cb 0.60 0.00 0.09 0.00 -2.33 0.00 0.00 43.42 41.78 3mli n LEU 53 CO 0.59 0.43 0.70 -0.33 -1.33 0.00 0.00 177.39 177.46 3mli h GLU 54 N 0.00 -0.01 -0.37 3.23 3.07 -1.94 0.19 114.58 118.75 3mli h GLU 54 Ca 0.00 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 58.79 3mli h GLU 54 Cb 0.53 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.43 3mli h GLU 54 CO 0.00 -0.00 -0.05 1.05 -1.40 0.00 0.00 179.01 178.60 3mli h GLU 55 N -0.01 0.70 -0.08 2.33 9.09 -1.96 -1.26 114.58 123.39 3mli h GLU 55 Ca 0.37 -0.25 -0.05 0.00 0.05 0.00 0.00 59.36 59.48 3mli h GLU 55 Cb 0.57 -0.05 -0.01 0.00 -1.65 0.00 0.00 28.75 27.61 3mli h GLU 55 CO -0.80 0.83 -0.19 0.87 0.05 0.00 0.00 179.01 179.78 3mli h LYS 56 N 0.50 0.13 -0.01 1.06 6.56 -1.57 -2.84 116.57 120.40 3mli h LYS 56 Ca 0.10 -0.03 -0.26 0.00 -1.06 0.00 0.00 60.65 59.39 3mli h LYS 56 Cb 0.55 -0.02 0.02 0.00 -0.57 0.00 0.00 32.23 32.21 3mli h LYS 56 CO 0.03 0.32 -1.02 0.35 -2.06 0.00 0.00 179.45 177.07 3mli h PHE 57 N 0.13 1.02 -0.04 -1.35 3.57 -0.50 -2.97 116.94 116.79 3mli h PHE 57 Ca 0.02 -0.55 -0.05 0.00 3.53 0.00 0.00 57.97 60.93 3mli h PHE 57 Cb 0.41 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.02 3mli h PHE 57 CO 0.00 1.39 -0.19 0.93 -2.23 0.00 0.00 178.31 178.21 3mli h GLU 58 N 0.40 0.07 0.04 1.11 5.08 -1.03 0.14 114.58 120.37 3mli h GLU 58 Ca -0.12 -0.02 -0.22 0.00 -1.00 0.00 0.00 59.36 58.00 3mli h GLU 58 Cb 1.67 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.90 3mli h GLU 58 CO 0.20 0.26 -1.05 0.66 -1.00 0.00 0.00 179.01 178.08 3mli h SER 59 N 0.07 0.14 -0.32 1.42 4.64 -1.57 -2.59 113.55 115.33 3mli h SER 59 Ca 0.01 -0.15 -0.12 0.00 -0.47 0.00 0.00 61.79 61.07 3mli h SER 59 Cb 0.38 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 62.42 3mli h SER 59 CO 0.03 1.09 -0.26 0.15 -0.87 0.00 0.00 176.83 176.96 3mli h PHE 60 N 0.03 0.89 -0.39 4.77 3.57 -1.22 -1.96 116.94 122.63 3mli h PHE 60 Ca -0.05 -0.25 -0.07 0.00 3.53 0.00 0.00 57.97 61.13 3mli h PHE 60 Cb 1.79 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 40.32 3mli h PHE 60 CO 0.02 1.01 -0.05 0.00 -2.23 0.00 0.00 178.31 177.06 3mli h ALA 61 N 0.74 1.19 -0.01 2.41 0.00 -0.80 -2.74 119.26 120.06 3mli h ALA 61 Ca 0.06 -0.26 -0.17 0.00 0.00 0.00 0.00 54.91 54.54 3mli h ALA 61 Cb 0.83 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 3mli h ALA 61 CO 0.07 0.52 -0.76 1.57 0.00 0.00 0.00 179.25 180.65 3mli h LYS 62 N 0.60 0.11 0.00 0.00 5.09 -1.40 -3.20 116.57 117.77 3mli h LYS 62 Ca 0.12 -0.10 -0.02 0.00 0.09 0.00 0.00 60.65 60.73 3mli h LYS 62 Cb 0.45 0.03 -0.00 0.00 0.10 0.00 0.00 32.23 32.80 3mli h LYS 62 CO 0.02 0.82 -0.11 0.00 -2.09 0.00 0.00 179.45 178.09 3mli h ALA 63 N 1.15 1.27 -0.79 0.07 0.00 -1.04 -2.99 119.26 116.93 3mli h ALA 63 Ca -0.02 -0.10 0.05 0.00 0.00 0.00 0.00 54.91 54.84 3mli h ALA 63 Cb 1.34 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.06 3mli h ALA 63 CO 0.11 0.13 0.49 1.25 0.00 0.00 0.00 179.25 181.24 3mli h LEU 64 N 0.00 0.79 -1.47 0.00 6.46 -1.53 -0.91 115.31 118.65 3mli h LEU 64 Ca -0.00 0.01 -0.03 0.00 -0.12 0.00 0.00 57.88 57.73 3mli h LEU 64 Cb 0.32 -0.16 -0.01 0.00 -0.73 0.00 0.00 40.66 40.08 3mli h LEU 64 CO 0.01 0.53 -0.03 0.03 -0.62 0.00 0.00 178.44 178.37 3mli h ARG 65 N 0.93 0.31 0.00 1.25 2.47 -1.72 -3.28 114.38 114.34 3mli h ARG 65 Ca 0.33 -0.05 -0.20 0.00 -1.26 0.00 0.00 59.98 58.80 3mli h ARG 65 Cb 0.09 -0.05 -0.04 0.00 -1.65 0.00 0.00 29.97 28.32 3mli h ARG 65 CO -0.14 0.36 -2.21 0.44 0.56 0.00 0.00 179.97 178.97 3mli n ILE 66 N -4.34 0.76 -3.34 2.04 -6.64 -1.08 -4.95 119.36 101.81 3mli n ILE 66 Ca 0.00 -0.70 -0.41 0.00 -1.77 0.00 0.00 62.75 59.88 3mli n ILE 66 Cb 0.21 -0.25 -0.09 0.00 -1.44 0.00 0.00 39.64 38.07 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 -5.05 6.24 0.29 7.28 2.15 -0.37 -4.97 116.67 122.24 3mli s ASP 67 Ca -0.09 -0.10 0.08 0.00 0.43 0.00 0.00 52.55 52.87 3mli s ASP 67 Cb 0.10 -2.22 0.43 0.00 -0.30 0.00 0.00 42.92 40.92 3mli s ASP 67 CO 0.86 -0.37 1.67 1.05 -0.17 0.00 0.00 175.17 178.22 3mli h GLU 68 N 8.43 0.15 -0.38 4.34 4.11 -1.90 -1.76 114.58 127.56 3mli h GLU 68 Ca -0.29 -0.08 -0.13 0.00 0.07 0.00 0.00 59.36 58.93 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 0.71 0.61 -0.26 0.93 0.07 0.00 0.00 179.01 181.08 3mli h GLU 69 N 0.12 0.85 -0.13 1.06 5.08 -1.96 -3.10 114.58 116.49 3mli h GLU 69 Ca 0.00 -0.40 -0.20 0.00 -1.00 0.00 0.00 59.36 57.76 3mli h GLU 69 Cb 0.92 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.16 3mli h GLU 69 CO 0.07 1.05 -0.74 1.25 -1.00 0.00 0.00 179.01 179.64 3mli h LEU 70 N 0.66 0.76 -0.40 1.33 5.85 -1.91 -2.75 115.31 118.84 3mli h LEU 70 Ca 0.08 -0.49 0.06 0.00 0.84 0.00 0.00 57.88 58.37 3mli h LEU 70 Cb 0.83 -0.22 -0.09 0.00 0.37 0.00 0.00 40.66 41.55 3mli h LEU 70 CO 0.07 1.26 -0.50 1.56 -0.34 0.00 0.00 178.44 180.49 3mli h GLN 71 N 0.44 -0.36 0.00 1.25 4.20 -1.29 -0.19 115.11 119.15 3mli h GLN 71 Ca -0.04 0.02 -0.13 0.00 0.06 0.00 0.00 58.65 58.57 3mli h GLN 71 Cb 1.34 0.08 -0.02 0.00 0.30 0.00 0.00 27.48 29.18 3mli h GLN 71 CO 0.14 -0.24 -0.62 1.96 -0.67 0.00 0.00 178.83 179.40 3mli h GLN 72 N -0.37 0.00 -0.90 1.46 4.20 -1.65 -1.97 115.11 115.88 3mli h GLN 72 Ca 0.10 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.81 3mli h GLN 72 Cb 0.60 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.33 3mli h GLN 72 CO -0.59 0.62 0.54 -0.22 -0.67 0.00 0.00 178.83 178.52 3mli h LYS 73 N 0.00 1.23 -0.15 1.46 1.63 -1.08 0.10 116.57 119.75 3mli h LYS 73 Ca -0.01 -0.11 -0.08 0.00 -0.85 0.00 0.00 60.65 59.60 3mli h LYS 73 Cb 1.16 -0.26 -0.00 0.00 -0.60 0.00 0.00 32.23 32.53 3mli h LYS 73 CO 0.08 0.86 -0.23 0.82 -3.45 0.00 0.00 179.45 177.53 3mli h ILE 74 N 1.24 1.36 -0.76 2.00 1.08 -0.97 -2.93 117.51 118.52 3mli h ILE 74 Ca 0.32 -1.45 0.08 0.00 -0.39 0.00 0.00 64.86 63.42 3mli h ILE 74 Cb -0.05 1.93 -0.05 0.00 -3.07 0.00 0.00 36.82 35.59 3mli h ILE 74 CO -0.06 0.43 0.50 -0.33 -0.69 0.00 0.00 178.15 178.00 3mli h GLU 75 N 0.05 0.73 -0.25 2.37 4.39 -1.07 -0.97 114.58 119.82 3mli h GLU 75 Ca 0.02 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.65 3mli h GLU 75 Cb 0.80 -0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 3mli h GLU 75 CO 0.05 0.48 0.09 1.03 -1.16 0.00 0.00 179.01 179.50 3mli h SER 76 N 0.75 0.36 -0.36 1.42 0.87 -0.95 -2.19 113.55 113.46 3mli h SER 76 Ca 0.34 -0.19 -0.14 0.00 -1.23 0.00 0.00 61.79 60.57 3mli h SER 76 Cb 0.34 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.20 3mli h SER 76 CO -0.12 0.45 -0.30 -0.09 -0.53 0.00 0.00 176.83 176.24 3mli h ARG 77 N 0.25 0.89 -0.25 2.24 2.43 -1.16 -1.77 114.38 117.00 3mli h ARG 77 Ca 0.08 -0.42 0.05 0.00 -0.81 0.00 0.00 59.98 58.89 3mli h ARG 77 Cb 0.21 -0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.70 3mli h ARG 77 CO -0.00 1.07 -0.10 0.87 -1.51 0.00 0.00 179.97 180.29 3mli h LYS 78 N 0.75 -0.06 -0.39 0.20 1.57 -1.14 0.23 116.57 117.73 3mli h LYS 78 Ca 0.08 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.90 3mli h LYS 78 Cb 0.87 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.15 3mli h LYS 78 CO 0.08 -0.04 0.19 1.15 -0.57 0.00 0.00 179.45 180.25 3mli h THR 79 N -0.06 0.96 -0.17 -0.16 2.02 -1.30 -1.27 112.91 112.93 3mli h THR 79 Ca 0.13 -0.13 -0.00 0.00 0.77 0.00 0.00 66.41 67.18 3mli h THR 79 Cb 0.26 0.55 -0.01 0.00 -1.74 0.00 0.00 68.15 67.20 3mli h THR 79 CO -0.29 0.07 0.10 0.44 0.37 0.00 0.00 175.52 176.21 3mli h ASP 80 N 0.38 0.20 -0.22 4.18 3.32 -0.45 -0.77 116.42 123.07 3mli h ASP 80 Ca 0.17 -0.03 0.03 0.00 0.02 0.00 0.00 57.03 57.22 3mli h ASP 80 Cb 0.09 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 39.56 3mli h ASP 80 CO -0.13 0.17 0.01 0.40 -1.72 0.00 0.00 179.24 177.98 3mli h ILE 81 N 0.20 0.86 -0.60 0.35 2.04 -0.33 -2.41 117.51 117.63 3mli h ILE 81 Ca 0.06 -0.03 -0.00 0.00 1.00 0.00 0.00 64.86 65.89 3mli h ILE 81 Cb 0.01 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 36.83 3mli h ILE 81 CO -0.01 0.02 0.37 0.58 0.00 0.00 0.00 178.15 179.10 3mli h VAL 82 N 0.08 1.17 -0.44 1.67 2.07 -1.09 -0.48 116.25 119.25 3mli h VAL 82 Ca 0.10 -0.38 0.02 0.00 0.82 0.00 0.00 66.70 67.27 3mli h VAL 82 Cb 0.12 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 3mli h VAL 82 CO -0.16 0.18 0.25 0.40 0.02 0.00 0.00 177.57 178.26 3mli h ILE 83 N 0.81 1.03 -0.61 4.57 2.04 -0.86 -0.52 117.51 123.97 3mli h ILE 83 Ca 0.22 -0.17 -0.10 0.00 1.00 0.00 0.00 64.86 65.80 3mli h ILE 83 Cb -0.03 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.51 3mli h ILE 83 CO -0.04 0.09 -0.01 -0.61 0.00 0.00 0.00 178.15 177.59 3mli h GLN 84 N 0.51 1.07 -0.13 2.37 5.75 -1.19 -0.85 115.11 122.65 3mli h GLN 84 Ca 0.18 -0.34 0.02 0.00 -0.15 0.00 0.00 58.65 58.35 3mli h GLN 84 Cb 0.03 -0.10 -0.02 0.00 1.07 0.00 0.00 27.48 28.46 3mli h GLN 84 CO -0.09 1.05 0.01 1.03 -2.65 0.00 0.00 178.83 178.18 3mli h SER 85 N 0.98 -0.03 -0.46 -0.69 0.87 -0.67 0.20 113.55 113.76 3mli h SER 85 Ca 0.17 0.02 -0.08 0.00 -1.23 0.00 0.00 61.79 60.68 3mli h SER 85 Cb 0.57 0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.54 3mli h SER 85 CO 0.03 0.01 0.00 0.24 -0.53 0.00 0.00 176.83 176.58 3mli h MET 86 N 0.06 0.87 -0.45 2.24 2.86 -0.97 -1.64 114.93 117.91 3mli h MET 86 Ca 0.06 -0.25 -0.01 0.00 -2.06 0.00 0.00 59.70 57.44 3mli h MET 86 Cb 0.06 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.61 3mli h MET 86 CO -0.09 0.87 0.22 0.00 1.06 0.00 0.00 176.91 178.97 3mli h ALA 87 N 1.19 0.58 -0.73 6.32 0.00 -0.59 0.16 119.26 126.18 3mli h ALA 87 Ca 0.15 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 3mli h ALA 87 Cb 0.48 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 3mli h ALA 87 CO 0.02 0.13 0.45 -0.91 0.00 0.00 0.00 179.25 178.94 3mli h ASN 88 N 0.59 0.87 -0.06 0.00 -0.26 -0.18 0.43 115.58 116.95 3mli h ASN 88 Ca 0.16 -0.06 -0.02 0.00 -0.56 0.00 0.00 56.30 55.82 3mli h ASN 88 Cb 0.10 -0.22 -0.00 0.00 -1.06 0.00 0.00 38.32 37.14 3mli h ASN 88 CO -0.02 0.66 -0.03 0.40 -1.06 0.00 0.00 177.43 177.39 3mli h ILE 89 N 0.99 1.32 -0.36 2.81 2.04 -1.07 -2.28 117.51 120.96 3mli h ILE 89 Ca 0.26 -1.00 0.04 0.00 1.00 0.00 0.00 64.86 65.16 3mli h ILE 89 Cb -0.05 1.86 -0.02 0.00 -0.74 0.00 0.00 36.82 37.87 3mli h ILE 89 CO -0.05 0.28 0.24 -0.07 0.00 0.00 0.00 178.15 178.55 3mli h LEU 90 N -0.24 0.30 -0.64 1.44 3.38 -0.52 -1.29 115.31 117.73 3mli h LEU 90 Ca 0.01 -0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 3mli h LEU 90 Cb 0.45 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 3mli h LEU 90 CO 0.01 0.20 -0.08 -1.28 0.09 0.00 0.00 178.44 177.38 3mli h SER 91 N 0.34 0.97 1.32 -0.43 0.87 -0.78 -3.01 113.55 112.84 3mli h SER 91 Ca 0.15 -0.30 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 3mli h SER 91 Cb 0.17 -0.26 0.00 0.00 -0.44 0.00 0.00 62.40 61.87 3mli h SER 91 CO -0.03 1.07 0.00 1.23 -0.53 0.00 0.00 176.83 178.57 3mli h GLY 92 N 0.96 0.00 1.00 5.77 0.00 -0.65 -3.51 103.07 106.64 3mli h GLY 92 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.47 3mli h GLY 92 CO 0.04 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.62