#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mli n GLY 12 N 0.00 1.14 3.06 8.31 0.00 -1.26 -5.00 105.19 111.45 3mli n GLY 12 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.76 -0.65 0.34 1.61 3.04 -1.26 -5.03 114.94 111.23 3mli s ASN 13 Ca 0.00 -1.06 0.18 0.00 0.04 0.00 0.00 52.86 52.02 3mli s ASN 13 Cb 0.00 1.50 0.38 0.00 -1.54 0.00 0.00 41.25 41.59 3mli s ASN 13 CO 0.00 -0.20 1.59 -0.65 -3.04 0.00 0.00 177.10 174.80 3mli h PRO 14 N 7.00 0.00 -0.61 0.43 0.11 -1.96 -3.11 132.00 133.86 3mli h PRO 14 Ca 0.05 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.14 3mli h PRO 14 Cb 1.14 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 3mli h PRO 14 CO 0.13 0.41 0.29 1.25 -0.21 0.00 0.00 178.00 179.87 3mli h LEU 15 N 0.00 0.81 -1.37 2.35 6.46 -1.95 0.27 115.31 121.88 3mli h LEU 15 Ca -0.00 -0.14 -0.03 0.00 -0.12 0.00 0.00 57.88 57.59 3mli h LEU 15 Cb 1.14 -0.21 -0.02 0.00 -0.73 0.00 0.00 40.66 40.85 3mli h LEU 15 CO 0.05 0.72 0.10 -0.78 -0.62 0.00 0.00 178.44 177.92 3mli h ASP 16 N 0.84 0.48 0.01 1.25 3.58 -1.98 0.33 116.42 120.93 3mli h ASP 16 Ca 0.21 -0.06 -0.23 0.00 0.42 0.00 0.00 57.03 57.37 3mli h ASP 16 Cb 0.13 -0.12 0.02 0.00 1.72 0.00 0.00 39.33 41.08 3mli h ASP 16 CO -0.02 0.48 -0.92 0.11 -2.88 0.00 0.00 179.24 176.00 3mli h LYS 17 N 0.52 0.60 -0.36 0.28 1.79 -1.39 -2.89 116.57 115.11 3mli h LYS 17 Ca 0.12 -0.67 -0.01 0.00 -2.18 0.00 0.00 60.65 57.92 3mli h LYS 17 Cb 0.18 0.19 -0.02 0.00 -1.58 0.00 0.00 32.23 31.01 3mli h LYS 17 CO -0.01 1.27 0.19 2.35 -1.08 0.00 0.00 179.45 182.17 3mli h TRP 18 N 0.22 0.51 -0.49 -1.35 7.01 0.41 -1.80 115.95 120.46 3mli h TRP 18 Ca -0.12 -0.02 0.05 0.00 2.11 0.00 0.00 58.89 60.91 3mli h TRP 18 Cb 1.60 -0.16 -0.04 0.00 -2.10 0.00 0.00 29.16 28.46 3mli h TRP 18 CO 0.12 0.41 0.23 -0.91 -2.79 0.00 0.00 178.44 175.50 3mli h ASN 19 N 0.46 0.32 -0.79 2.65 2.35 -0.47 -1.10 115.58 118.99 3mli h ASN 19 Ca 0.13 0.03 0.06 0.00 -0.55 0.00 0.00 56.30 55.98 3mli h ASN 19 Cb 0.08 -0.02 -0.06 0.00 0.05 0.00 0.00 38.32 38.36 3mli h ASN 19 CO -0.02 0.22 0.47 -0.78 -1.65 0.00 0.00 177.43 175.67 3mli h ASP 20 N 0.45 0.72 -0.03 5.81 3.58 -1.26 -1.77 116.42 123.92 3mli h ASP 20 Ca 0.22 0.02 -0.01 0.00 0.42 0.00 0.00 57.03 57.69 3mli h ASP 20 Cb 0.15 -0.12 -0.00 0.00 1.72 0.00 0.00 39.33 41.07 3mli h ASP 20 CO -0.17 0.46 -0.00 0.40 -2.88 0.00 0.00 179.24 177.05 3mli h ILE 21 N 0.85 1.27 -1.01 2.25 1.08 -0.70 -0.14 117.51 121.11 3mli h ILE 21 Ca 0.35 -0.83 0.13 0.00 -0.39 0.00 0.00 64.86 64.12 3mli h ILE 21 Cb 0.20 1.77 -0.09 0.00 -3.07 0.00 0.00 36.82 35.64 3mli h ILE 21 CO -0.18 0.22 0.63 0.40 -0.69 0.00 0.00 178.15 178.53 3mli h ILE 22 N -0.28 0.90 0.00 -0.67 1.08 -0.76 0.40 117.51 118.19 3mli h ILE 22 Ca 0.01 -0.34 -0.13 0.00 -0.39 0.00 0.00 64.86 64.01 3mli h ILE 22 Cb 0.36 -0.16 -0.02 0.00 -3.07 0.00 0.00 36.82 33.92 3mli h ILE 22 CO 0.00 0.18 -1.17 -0.26 -0.69 0.00 0.00 178.15 176.21 3mli h PHE 23 N 0.98 0.00 -0.00 1.37 -1.00 -1.30 -3.39 116.94 113.59 3mli h PHE 23 Ca 0.51 0.00 0.00 0.00 2.81 0.00 0.00 57.97 61.29 3mli h PHE 23 Cb 0.52 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.08 3mli h PHE 23 CO -0.00 0.48 -0.60 0.72 -1.61 0.00 0.00 178.31 177.30 3mli n HIS 24 N -2.93 0.00 -2.09 -0.55 8.25 -0.07 -4.98 115.22 112.86 3mli n HIS 24 Ca -0.06 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.11 3mli n HIS 24 Cb 0.78 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.93 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 -2.22 3.06 0.48 -1.41 0.00 0.13 -5.00 121.76 116.80 3mli s ALA 25 Ca 0.06 -0.48 -0.23 0.00 0.00 0.00 0.00 51.96 51.31 3mli s ALA 25 Cb 0.10 -2.86 -0.08 0.00 0.00 0.00 0.00 23.12 20.28 3mli s ALA 25 CO 0.54 -1.00 1.13 -1.13 0.00 0.00 0.00 175.76 175.30 3mli n SER 26 N -2.83 1.75 -0.24 0.00 3.41 -1.26 -4.75 113.62 109.70 3mli n SER 26 Ca 0.06 1.00 0.07 0.00 -0.26 0.00 0.00 58.87 59.74 3mli n SER 26 Cb 0.57 -1.44 0.33 0.00 -0.26 0.00 0.00 64.21 63.41 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 1.46 0.79 0.12 4.33 -0.00 -1.94 -1.04 116.57 120.28 3mli h LYS 27 Ca -0.47 -0.05 0.02 0.00 -0.00 0.00 0.00 60.65 60.15 3mli h LYS 27 Cb 1.33 -0.18 -0.04 0.00 -0.00 0.00 0.00 32.23 33.33 3mli h LYS 27 CO 0.56 0.52 -0.41 1.57 -0.00 0.00 0.00 179.45 181.70 3mli h LYS 28 N 0.81 -0.62 -0.26 0.07 2.10 -1.99 0.73 116.57 117.41 3mli h LYS 28 Ca 0.38 0.04 -0.02 0.00 -2.00 0.00 0.00 60.65 59.04 3mli h LYS 28 Cb 0.38 0.14 -0.01 0.00 -0.90 0.00 0.00 32.23 31.84 3mli h LYS 28 CO -0.15 -0.41 0.07 -0.07 -2.00 0.00 0.00 179.45 176.89 3mli h LEU 29 N -0.64 0.39 -0.38 7.07 3.38 -1.80 -1.81 115.31 121.51 3mli h LEU 29 Ca 0.02 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.77 3mli h LEU 29 Cb 0.67 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 3mli h LEU 29 CO -0.24 0.51 0.22 0.28 0.09 0.00 0.00 178.44 179.30 3mli h SER 30 N 0.26 0.47 -0.71 -0.43 0.02 -1.11 -0.19 113.55 111.86 3mli h SER 30 Ca 0.08 -0.07 -0.05 0.00 -0.84 0.00 0.00 61.79 60.90 3mli h SER 30 Cb 0.26 -0.12 -0.03 0.00 0.14 0.00 0.00 62.40 62.65 3mli h SER 30 CO -0.00 0.41 0.23 0.11 -1.14 0.00 0.00 176.83 176.44 3mli h LYS 31 N 0.49 1.10 0.09 3.45 6.56 -0.84 -0.65 116.57 126.76 3mli h LYS 31 Ca 0.14 -0.23 0.00 0.00 -1.06 0.00 0.00 60.65 59.50 3mli h LYS 31 Cb 0.04 -0.16 -0.01 0.00 -0.57 0.00 0.00 32.23 31.53 3mli h LYS 31 CO -0.02 0.94 -0.08 -0.22 -2.06 0.00 0.00 179.45 178.00 3mli h LYS 32 N 1.04 -0.18 -0.37 3.15 3.64 -1.02 -2.04 116.57 120.80 3mli h LYS 32 Ca 0.23 0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.57 3mli h LYS 32 Cb 0.29 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.14 3mli h LYS 32 CO -0.01 -0.12 0.04 1.49 -2.27 0.00 0.00 179.45 178.58 3mli h GLU 33 N -0.18 0.62 -0.62 1.90 4.57 -0.90 -2.16 114.58 117.81 3mli h GLU 33 Ca 0.00 -0.18 -0.07 0.00 -1.18 0.00 0.00 59.36 57.93 3mli h GLU 33 Cb 0.17 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 28.67 3mli h GLU 33 CO -0.02 0.70 0.12 -0.07 -1.18 0.00 0.00 179.01 178.57 3mli h LEU 34 N 0.45 0.97 -1.47 1.64 3.38 -1.07 -1.92 115.31 117.30 3mli h LEU 34 Ca 0.11 -0.25 -0.05 0.00 0.09 0.00 0.00 57.88 57.78 3mli h LEU 34 Cb 0.40 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3mli h LEU 34 CO 0.01 0.97 -0.14 -0.08 0.09 0.00 0.00 178.44 179.29 3mli h GLU 35 N 0.93 0.17 -0.36 1.13 4.81 -1.28 -0.36 114.58 119.62 3mli h GLU 35 Ca 0.19 -0.04 -0.10 0.00 -0.13 0.00 0.00 59.36 59.28 3mli h GLU 35 Cb 0.40 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 3mli h GLU 35 CO 0.01 0.32 -0.18 -0.09 -0.73 0.00 0.00 179.01 178.34 3mli h ARG 36 N 0.17 0.76 -0.29 1.92 2.43 -0.93 0.02 114.38 118.46 3mli h ARG 36 Ca 0.03 -0.34 -0.15 0.00 -0.81 0.00 0.00 59.98 58.71 3mli h ARG 36 Cb 0.36 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.88 3mli h ARG 36 CO 0.02 0.95 -0.44 -0.07 -1.51 0.00 0.00 179.97 178.93 3mli h LEU 37 N 0.55 0.80 -0.43 3.80 3.38 -0.64 -1.89 115.31 120.87 3mli h LEU 37 Ca 0.08 -0.38 -0.05 0.00 0.09 0.00 0.00 57.88 57.62 3mli h LEU 37 Cb 0.73 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.24 3mli h LEU 37 CO 0.05 1.12 0.06 -0.07 0.09 0.00 0.00 178.44 179.69 3mli h LEU 38 N 0.60 0.69 -1.12 1.67 3.38 -0.96 -0.98 115.31 118.58 3mli h LEU 38 Ca 0.04 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 57.74 3mli h LEU 38 Cb 0.99 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.52 3mli h LEU 38 CO 0.09 0.79 0.50 -0.08 0.09 0.00 0.00 178.44 179.84 3mli h GLU 39 N 0.57 1.10 -0.12 1.13 4.81 -0.92 -0.17 114.58 120.97 3mli h GLU 39 Ca 0.13 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.26 3mli h GLU 39 Cb 0.40 -0.24 -0.01 0.00 0.63 0.00 0.00 28.75 29.54 3mli h GLU 39 CO 0.01 0.76 0.05 -0.07 -0.73 0.00 0.00 179.01 179.03 3mli h LEU 40 N 1.12 0.17 -0.94 1.64 4.07 -0.96 0.11 115.31 120.53 3mli h LEU 40 Ca 0.30 -0.16 -0.02 0.00 0.08 0.00 0.00 57.88 58.07 3mli h LEU 40 Cb -0.07 -0.04 -0.04 0.00 1.08 0.00 0.00 40.66 41.59 3mli h LEU 40 CO -0.06 0.29 0.43 0.25 -1.08 0.00 0.00 178.44 178.27 3mli h LEU 41 N 0.05 1.07 -0.40 1.67 5.85 -0.90 -0.64 115.31 122.01 3mli h LEU 41 Ca 0.04 -0.11 -0.07 0.00 0.84 0.00 0.00 57.88 58.59 3mli h LEU 41 Cb 0.17 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 40.91 3mli h LEU 41 CO -0.00 0.88 -0.01 0.00 -0.34 0.00 0.00 178.44 178.97 3mli h ALA 42 N 1.29 0.54 -0.08 1.25 0.00 -0.79 -0.49 119.26 120.97 3mli h ALA 42 Ca 0.29 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 3mli h ALA 42 Cb 0.07 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 3mli h ALA 42 CO -0.04 0.33 0.04 -0.07 0.00 0.00 0.00 179.25 179.51 3mli h LEU 43 N 0.54 0.10 0.01 0.00 3.38 -0.54 -1.18 115.31 117.61 3mli h LEU 43 Ca 0.11 -0.10 0.03 0.00 0.09 0.00 0.00 57.88 58.01 3mli h LEU 43 Cb 0.49 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 41.18 3mli h LEU 43 CO 0.02 0.18 -0.21 0.00 0.09 0.00 0.00 178.44 178.52 3mli h GLU 45 N -0.34 0.62 -0.84 0.00 5.08 -1.05 -2.77 114.58 115.29 3mli h GLU 45 Ca 0.06 -0.18 0.03 0.00 -1.00 0.00 0.00 59.36 58.27 3mli h GLU 45 Cb 0.41 -0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.55 3mli h GLU 45 CO -0.19 0.70 0.55 1.15 -1.00 0.00 0.00 179.01 180.22 3mli h THR 46 N 0.45 1.16 -0.65 1.13 2.02 -1.16 -2.54 112.91 113.33 3mli h THR 46 Ca 0.11 -0.37 0.02 0.00 0.77 0.00 0.00 66.41 66.94 3mli h THR 46 Cb 0.40 -0.01 -0.04 0.00 -1.74 0.00 0.00 68.15 66.75 3mli h THR 46 CO 0.01 0.20 0.41 0.15 0.37 0.00 0.00 175.52 176.66 3mli h PHE 47 N 1.08 0.77 -0.56 3.16 3.57 -1.08 0.21 116.94 124.08 3mli h PHE 47 Ca 0.33 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.88 3mli h PHE 47 Cb -0.03 -0.25 -0.04 0.00 2.79 0.00 0.00 35.95 38.41 3mli h PHE 47 CO -0.02 0.45 0.32 0.82 -2.23 0.00 0.00 178.31 177.65 3mli h ILE 48 N 0.81 1.02 -0.47 1.41 1.08 -1.19 0.34 117.51 120.52 3mli h ILE 48 Ca 0.25 -0.21 -0.13 0.00 -0.39 0.00 0.00 64.86 64.39 3mli h ILE 48 Cb -0.01 0.34 -0.01 0.00 -3.07 0.00 0.00 36.82 34.07 3mli h ILE 48 CO -0.09 0.11 -0.20 -0.33 -0.69 0.00 0.00 178.15 176.96 3mli h GLU 49 N 0.62 0.96 -0.64 2.37 5.08 -1.05 0.75 114.58 122.67 3mli h GLU 49 Ca 0.23 -0.41 -0.07 0.00 -1.00 0.00 0.00 59.36 58.12 3mli h GLU 49 Cb 0.08 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 3mli h GLU 49 CO -0.13 1.08 0.13 -0.22 -1.00 0.00 0.00 179.01 178.87 3mli h LYS 50 N 0.81 1.02 -0.00 2.33 3.11 -0.29 -2.70 116.57 120.85 3mli h LYS 50 Ca 0.11 -0.24 0.00 0.00 -2.81 0.00 0.00 60.65 57.71 3mli h LYS 50 Cb 0.77 -0.13 0.00 0.00 -1.00 0.00 0.00 32.23 31.87 3mli h LYS 50 CO 0.06 0.92 -0.31 -1.91 -2.81 0.00 0.00 179.45 175.40 3mli n GLU 51 N -4.23 0.24 -3.27 1.90 4.07 0.08 -4.99 120.64 114.43 3mli n GLU 51 Ca 0.05 -0.11 -0.14 0.00 -0.06 0.00 0.00 57.16 56.89 3mli n GLU 51 Cb 0.26 -1.50 0.05 0.00 -0.06 0.00 0.00 31.44 30.20 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 -1.29 -6.69 0.00 4.31 -0.08 0.01 -4.98 116.55 107.84 3mli n ASP 52 Ca 0.08 -0.64 0.00 0.00 -1.51 0.00 0.00 54.79 52.72 3mli n ASP 52 Cb 0.33 -4.99 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 -3.08 1.64 -0.28 -2.67 4.77 0.04 -4.85 117.00 112.58 3mli n LEU 53 Ca -0.06 -1.64 0.01 0.00 -0.03 0.00 0.00 56.01 54.29 3mli n LEU 53 Cb 0.60 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.77 3mli n LEU 53 CO 0.59 0.41 0.68 -0.33 -1.33 0.00 0.00 177.39 177.41 3mli h GLU 54 N 0.00 -0.02 -0.46 3.23 3.07 -1.93 0.15 114.58 118.61 3mli h GLU 54 Ca 0.00 0.00 -0.08 0.00 -0.50 0.00 0.00 59.36 58.78 3mli h GLU 54 Cb 0.54 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.44 3mli h GLU 54 CO 0.00 -0.01 -0.04 1.05 -1.40 0.00 0.00 179.01 178.61 3mli h GLU 55 N -0.02 0.84 -0.13 2.33 9.09 -1.96 -1.16 114.58 123.57 3mli h GLU 55 Ca 0.36 -0.29 -0.06 0.00 0.05 0.00 0.00 59.36 59.42 3mli h GLU 55 Cb 0.58 -0.07 -0.01 0.00 -1.65 0.00 0.00 28.75 27.61 3mli h GLU 55 CO -0.82 0.91 -0.21 0.87 0.05 0.00 0.00 179.01 179.81 3mli h LYS 56 N 0.69 0.22 0.02 1.06 6.56 -1.54 -2.85 116.57 120.73 3mli h LYS 56 Ca 0.13 -0.06 -0.27 0.00 -1.06 0.00 0.00 60.65 59.38 3mli h LYS 56 Cb 0.56 -0.02 0.02 0.00 -0.57 0.00 0.00 32.23 32.21 3mli h LYS 56 CO 0.03 0.43 -1.07 0.35 -2.06 0.00 0.00 179.45 177.13 3mli h PHE 57 N 0.21 0.99 -0.05 -1.35 3.57 -0.59 -2.98 116.94 116.73 3mli h PHE 57 Ca 0.04 -0.55 -0.05 0.00 3.53 0.00 0.00 57.97 60.94 3mli h PHE 57 Cb 0.50 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 3mli h PHE 57 CO 0.01 1.39 -0.18 0.93 -2.23 0.00 0.00 178.31 178.22 3mli h GLU 58 N 0.35 0.09 0.03 1.11 5.08 -1.03 0.15 114.58 120.35 3mli h GLU 58 Ca -0.13 -0.02 -0.22 0.00 -1.00 0.00 0.00 59.36 57.99 3mli h GLU 58 Cb 1.73 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.95 3mli h GLU 58 CO 0.21 0.27 -1.02 0.66 -1.00 0.00 0.00 179.01 178.13 3mli h SER 59 N 0.08 0.14 -0.31 1.42 4.64 -1.57 -2.57 113.55 115.38 3mli h SER 59 Ca 0.02 -0.14 -0.13 0.00 -0.47 0.00 0.00 61.79 61.07 3mli h SER 59 Cb 0.37 -0.04 -0.00 0.00 -0.31 0.00 0.00 62.40 62.41 3mli h SER 59 CO 0.03 1.06 -0.31 0.15 -0.87 0.00 0.00 176.83 176.88 3mli h PHE 60 N 0.03 0.92 -0.40 4.77 3.57 -1.22 -1.92 116.94 122.70 3mli h PHE 60 Ca -0.04 -0.28 -0.07 0.00 3.53 0.00 0.00 57.97 61.11 3mli h PHE 60 Cb 1.74 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 40.27 3mli h PHE 60 CO 0.02 1.05 -0.06 0.00 -2.23 0.00 0.00 178.31 177.09 3mli h ALA 61 N 0.72 1.16 -0.01 2.41 0.00 -0.79 -2.76 119.26 119.99 3mli h ALA 61 Ca 0.05 -0.27 -0.16 0.00 0.00 0.00 0.00 54.91 54.53 3mli h ALA 61 Cb 0.89 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 3mli h ALA 61 CO 0.08 0.54 -0.75 1.57 0.00 0.00 0.00 179.25 180.68 3mli h LYS 62 N 0.62 0.07 0.00 0.00 5.09 -1.40 -3.20 116.57 117.75 3mli h LYS 62 Ca 0.12 -0.07 -0.02 0.00 0.09 0.00 0.00 60.65 60.77 3mli h LYS 62 Cb 0.48 0.02 -0.00 0.00 0.10 0.00 0.00 32.23 32.82 3mli h LYS 62 CO 0.02 0.79 -0.10 0.00 -2.09 0.00 0.00 179.45 178.08 3mli h ALA 63 N 1.19 1.25 -0.80 0.07 0.00 -1.05 -2.98 119.26 116.94 3mli h ALA 63 Ca -0.02 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 54.85 3mli h ALA 63 Cb 1.33 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.05 3mli h ALA 63 CO 0.10 0.12 0.50 1.25 0.00 0.00 0.00 179.25 181.23 3mli h LEU 64 N 0.00 0.82 -1.57 0.00 6.46 -1.53 -0.86 115.31 118.63 3mli h LEU 64 Ca -0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 57.88 57.73 3mli h LEU 64 Cb 0.32 -0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 40.06 3mli h LEU 64 CO 0.01 0.55 -0.10 0.03 -0.62 0.00 0.00 178.44 178.31 3mli h ARG 65 N 0.96 0.15 0.00 1.25 2.47 -1.72 -3.28 114.38 114.21 3mli h ARG 65 Ca 0.33 -0.03 -0.18 0.00 -1.26 0.00 0.00 59.98 58.84 3mli h ARG 65 Cb 0.06 -0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 28.32 3mli h ARG 65 CO -0.13 0.26 -2.13 0.44 0.56 0.00 0.00 179.97 178.97 3mli n ILE 66 N -4.34 0.67 -3.35 2.04 -6.64 -1.07 -4.95 119.36 101.72 3mli n ILE 66 Ca -0.01 -0.64 -0.41 0.00 -1.77 0.00 0.00 62.75 59.91 3mli n ILE 66 Cb 0.22 -0.24 -0.09 0.00 -1.44 0.00 0.00 39.64 38.10 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 -4.87 6.23 0.29 7.28 2.15 -0.35 -4.97 116.67 122.43 3mli s ASP 67 Ca -0.08 -0.13 0.09 0.00 0.43 0.00 0.00 52.55 52.86 3mli s ASP 67 Cb 0.09 -2.22 0.43 0.00 -0.30 0.00 0.00 42.92 40.92 3mli s ASP 67 CO 0.82 -0.38 1.66 1.05 -0.17 0.00 0.00 175.17 178.15 3mli h GLU 68 N 8.44 0.07 -0.38 4.34 4.11 -1.90 -1.73 114.58 127.53 3mli h GLU 68 Ca -0.29 -0.04 -0.13 0.00 0.07 0.00 0.00 59.36 58.96 3mli h GLU 68 Cb 1.14 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.38 3mli h GLU 68 CO 0.72 0.59 -0.27 0.93 0.07 0.00 0.00 179.01 181.04 3mli h GLU 69 N 0.06 0.86 -0.14 1.06 5.08 -1.96 -2.79 114.58 116.75 3mli h GLU 69 Ca -0.00 -0.41 -0.20 0.00 -1.00 0.00 0.00 59.36 57.74 3mli h GLU 69 Cb 0.96 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.21 3mli h GLU 69 CO 0.07 1.06 -0.74 1.25 -1.00 0.00 0.00 179.01 179.65 3mli h LEU 70 N 0.66 0.76 -0.77 1.33 5.85 -1.91 -2.65 115.31 118.58 3mli h LEU 70 Ca 0.07 -0.49 0.11 0.00 0.84 0.00 0.00 57.88 58.41 3mli h LEU 70 Cb 0.85 -0.23 -0.08 0.00 0.37 0.00 0.00 40.66 41.57 3mli h LEU 70 CO 0.07 1.27 0.39 1.56 -0.34 0.00 0.00 178.44 181.39 3mli h GLN 71 N 0.45 0.61 0.08 1.25 4.20 -1.27 -0.18 115.11 120.24 3mli h GLN 71 Ca -0.04 -0.04 -0.25 0.00 0.06 0.00 0.00 58.65 58.38 3mli h GLN 71 Cb 1.34 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.99 3mli h GLN 71 CO 0.14 0.41 -1.12 1.96 -0.67 0.00 0.00 178.83 179.55 3mli h GLN 72 N 0.63 0.29 -0.80 1.46 4.20 -1.55 -2.79 115.11 116.55 3mli h GLN 72 Ca 0.39 -0.41 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 3mli h GLN 72 Cb 0.45 0.14 -0.04 0.00 0.30 0.00 0.00 27.48 28.34 3mli h GLN 72 CO -0.30 1.16 0.43 -0.22 -0.67 0.00 0.00 178.83 179.22 3mli h LYS 73 N 0.11 1.12 -0.15 1.46 1.63 -1.02 -0.97 116.57 118.75 3mli h LYS 73 Ca -0.11 -0.14 -0.08 0.00 -0.85 0.00 0.00 60.65 59.48 3mli h LYS 73 Cb 1.82 -0.22 -0.00 0.00 -0.60 0.00 0.00 32.23 33.23 3mli h LYS 73 CO 0.18 0.84 -0.21 0.82 -3.45 0.00 0.00 179.45 177.63 3mli h ILE 74 N 1.11 1.35 -0.82 2.00 1.08 -1.15 -2.93 117.51 118.17 3mli h ILE 74 Ca 0.28 -1.42 0.10 0.00 -0.39 0.00 0.00 64.86 63.43 3mli h ILE 74 Cb 0.05 1.92 -0.06 0.00 -3.07 0.00 0.00 36.82 35.67 3mli h ILE 74 CO -0.04 0.42 0.53 -0.33 -0.69 0.00 0.00 178.15 178.04 3mli h GLU 75 N 0.03 0.74 -0.25 2.37 4.39 -1.25 -0.93 114.58 119.69 3mli h GLU 75 Ca 0.02 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.66 3mli h GLU 75 Cb 0.77 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 29.24 3mli h GLU 75 CO 0.05 0.49 0.10 1.03 -1.16 0.00 0.00 179.01 179.52 3mli h SER 76 N 0.77 0.34 -0.19 1.42 0.87 -1.14 -2.17 113.55 113.46 3mli h SER 76 Ca 0.38 -0.17 -0.15 0.00 -1.23 0.00 0.00 61.79 60.62 3mli h SER 76 Cb 0.45 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.31 3mli h SER 76 CO -0.15 0.42 -0.41 -0.09 -0.53 0.00 0.00 176.83 176.07 3mli h ARG 77 N 0.25 0.74 -0.25 2.24 2.43 -1.15 -1.81 114.38 116.82 3mli h ARG 77 Ca 0.08 -0.39 0.05 0.00 -0.81 0.00 0.00 59.98 58.91 3mli h ARG 77 Cb 0.19 0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 29.70 3mli h ARG 77 CO -0.01 1.01 -0.08 0.87 -1.51 0.00 0.00 179.97 180.26 3mli h LYS 78 N 0.60 -0.02 -0.32 0.20 1.57 -1.14 0.22 116.57 117.68 3mli h LYS 78 Ca 0.05 0.00 0.04 0.00 -1.87 0.00 0.00 60.65 58.86 3mli h LYS 78 Cb 0.96 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.25 3mli h LYS 78 CO 0.09 -0.02 0.11 1.15 -0.57 0.00 0.00 179.45 180.21 3mli h THR 79 N -0.03 0.91 -0.27 -0.16 2.02 -1.30 -0.64 112.91 113.45 3mli h THR 79 Ca 0.12 -0.08 -0.00 0.00 0.77 0.00 0.00 66.41 67.22 3mli h THR 79 Cb 0.21 0.64 -0.01 0.00 -1.74 0.00 0.00 68.15 67.25 3mli h THR 79 CO -0.27 0.04 0.16 0.44 0.37 0.00 0.00 175.52 176.27 3mli h ASP 80 N 0.25 0.32 -0.47 4.18 3.32 -0.57 -0.84 116.42 122.61 3mli h ASP 80 Ca 0.14 -0.05 0.01 0.00 0.02 0.00 0.00 57.03 57.15 3mli h ASP 80 Cb 0.12 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 39.56 3mli h ASP 80 CO -0.15 0.28 0.30 0.40 -1.72 0.00 0.00 179.24 178.35 3mli h ILE 81 N 0.34 1.10 -0.60 0.35 2.04 -0.34 -2.28 117.51 118.12 3mli h ILE 81 Ca 0.10 -0.21 -0.02 0.00 1.00 0.00 0.00 64.86 65.73 3mli h ILE 81 Cb 0.02 0.43 -0.03 0.00 -0.74 0.00 0.00 36.82 36.50 3mli h ILE 81 CO -0.02 0.11 0.30 0.58 0.00 0.00 0.00 178.15 179.12 3mli h VAL 82 N 0.61 1.21 -0.20 1.67 2.07 -0.86 0.23 116.25 120.99 3mli h VAL 82 Ca 0.18 -0.58 -0.00 0.00 0.82 0.00 0.00 66.70 67.12 3mli h VAL 82 Cb -0.05 0.48 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 3mli h VAL 82 CO -0.05 0.24 0.10 0.40 0.02 0.00 0.00 177.57 178.28 3mli h ILE 83 N 0.83 1.11 -0.63 4.57 2.04 -0.88 -0.85 117.51 123.70 3mli h ILE 83 Ca 0.21 -0.31 -0.07 0.00 1.00 0.00 0.00 64.86 65.69 3mli h ILE 83 Cb 0.10 0.96 -0.02 0.00 -0.74 0.00 0.00 36.82 37.12 3mli h ILE 83 CO -0.03 0.11 0.11 -0.61 0.00 0.00 0.00 178.15 177.73 3mli h GLN 84 N 0.21 1.04 -0.26 2.37 5.75 -1.21 -0.37 115.11 122.64 3mli h GLN 84 Ca 0.07 -0.27 0.03 0.00 -0.15 0.00 0.00 58.65 58.33 3mli h GLN 84 Cb 0.08 -0.12 -0.03 0.00 1.07 0.00 0.00 27.48 28.48 3mli h GLN 84 CO -0.01 0.96 0.08 1.03 -2.65 0.00 0.00 178.83 178.24 3mli h SER 85 N 0.95 0.08 -0.70 -0.69 0.87 -0.78 0.24 113.55 113.52 3mli h SER 85 Ca 0.19 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.76 3mli h SER 85 Cb 0.42 0.02 -0.03 0.00 -0.44 0.00 0.00 62.40 62.37 3mli h SER 85 CO 0.01 0.08 0.35 0.24 -0.53 0.00 0.00 176.83 176.98 3mli h MET 86 N 0.20 1.01 -0.61 2.24 2.86 -0.92 -1.74 114.93 117.97 3mli h MET 86 Ca 0.12 -0.14 -0.03 0.00 -2.06 0.00 0.00 59.70 57.58 3mli h MET 86 Cb 0.09 -0.19 -0.03 0.00 0.06 0.00 0.00 31.60 31.54 3mli h MET 86 CO -0.13 0.78 0.26 0.00 1.06 0.00 0.00 176.91 178.88 3mli h ALA 87 N 1.17 0.79 -0.70 6.32 0.00 -0.28 0.12 119.26 126.67 3mli h ALA 87 Ca 0.24 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3mli h ALA 87 Cb 0.10 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3mli h ALA 87 CO -0.03 0.39 0.34 -0.91 0.00 0.00 0.00 179.25 179.03 3mli h ASN 88 N 0.84 0.92 -0.09 0.00 2.35 -0.10 0.36 115.58 119.86 3mli h ASN 88 Ca 0.20 -0.13 -0.02 0.00 -0.55 0.00 0.00 56.30 55.80 3mli h ASN 88 Cb 0.18 -0.24 -0.00 0.00 0.05 0.00 0.00 38.32 38.31 3mli h ASN 88 CO -0.02 0.80 -0.03 0.40 -1.65 0.00 0.00 177.43 176.93 3mli h ILE 89 N 0.98 1.31 -0.08 2.81 2.04 -1.04 -2.43 117.51 121.10 3mli h ILE 89 Ca 0.24 -1.00 0.01 0.00 1.00 0.00 0.00 64.86 65.11 3mli h ILE 89 Cb 0.12 1.79 -0.00 0.00 -0.74 0.00 0.00 36.82 37.99 3mli h ILE 89 CO -0.03 0.28 0.05 -0.07 0.00 0.00 0.00 178.15 178.38 3mli h LEU 90 N -0.17 0.07 -0.50 1.44 3.38 -0.58 -0.95 115.31 117.99 3mli h LEU 90 Ca 0.02 -0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.87 3mli h LEU 90 Cb 0.46 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 3mli h LEU 90 CO 0.01 0.05 -0.16 -1.28 0.09 0.00 0.00 178.44 177.15 3mli h SER 91 N 0.08 1.01 1.02 -0.43 0.87 -0.80 -3.06 113.55 112.25 3mli h SER 91 Ca 0.03 -0.38 -0.03 0.00 -1.23 0.00 0.00 61.79 60.18 3mli h SER 91 Cb 0.03 -0.28 -0.00 0.00 -0.44 0.00 0.00 62.40 61.71 3mli h SER 91 CO -0.01 1.16 -0.16 1.23 -0.53 0.00 0.00 176.83 178.52 3mli h GLY 92 N 0.86 0.00 0.63 5.77 0.00 -0.69 -3.06 103.07 106.57 3mli h GLY 92 Ca 0.12 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.43 3mli h GLY 92 CO 0.06 0.00 -0.17 1.41 0.00 0.00 0.00 176.54 177.84 3mli h LEU 93 N 0.00 -0.39 -2.12 3.11 3.38 -1.31 -3.22 115.31 114.75 3mli h LEU 93 Ca -0.00 -0.16 0.08 0.00 0.09 0.00 0.00 57.88 57.89 3mli h LEU 93 Cb 0.72 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.56 3mli h LEU 93 CO 0.02 -0.00 0.27 -0.33 0.09 0.00 0.00 178.44 178.48 3mli h GLU 94 N -0.85 0.00 0.00 1.13 4.39 -1.55 0.86 114.58 118.56 3mli h GLU 94 Ca -0.05 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.65 3mli h GLU 94 Cb 0.53 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 3mli h GLU 94 CO 0.08 0.00 0.00 0.45 -1.16 0.00 0.00 179.01 178.38 3mli h HIS 95 N 0.00 0.00 -0.00 4.33 3.86 -1.54 -3.14 115.15 118.66 3mli h HIS 95 Ca 0.13 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.34 3mli h HIS 95 Cb 0.67 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.14 3mli h HIS 95 CO 0.00 0.00 -0.03 0.72 0.86 0.00 0.00 177.93 179.48 3mli n HIS 96 N -3.08 0.00 -0.77 2.45 8.25 -0.34 -3.86 115.22 117.87 3mli n HIS 96 Ca 0.02 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.56 3mli n HIS 96 Cb 0.41 0.00 0.37 0.00 1.12 0.00 0.00 29.99 31.88 3mli n HIS 96 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3mli n HIS 97 N -0.33 1.67 0.04 4.41 8.25 0.15 -4.41 115.22 125.01 3mli n HIS 97 Ca 0.01 -0.68 0.00 0.00 -0.26 0.00 0.00 57.72 56.78 3mli n HIS 97 Cb 0.04 -0.36 0.00 0.00 1.12 0.00 0.00 29.99 30.79 3mli n HIS 97 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 3mli n HIS 98 N 0.75 -0.67 -1.31 4.41 1.44 -1.19 -4.95 115.22 113.70 3mli n HIS 98 Ca 0.26 0.12 0.00 0.00 -2.01 0.00 0.00 57.72 56.09 3mli n HIS 98 Cb 1.01 0.39 0.00 0.00 0.12 0.00 0.00 29.99 31.52 3mli n HIS 98 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14