#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fwe n GLU 2 N 0.00 -1.09 -2.45 0.03 4.71 -1.26 -4.85 120.64 115.73 1fwe n GLU 2 Ca 0.00 0.31 -0.42 0.00 -0.01 0.00 0.00 57.16 57.04 1fwe n GLU 2 Cb 0.00 -3.61 -0.03 0.00 -1.01 0.00 0.00 31.44 26.79 1fwe n GLU 2 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1fwe s LEU 3 N -6.88 4.38 0.67 -4.62 1.43 -1.26 -5.03 118.68 107.36 1fwe s LEU 3 Ca 0.42 1.99 -0.08 0.00 -1.03 0.00 0.00 54.13 55.43 1fwe s LEU 3 Cb -0.18 -3.58 0.03 0.00 0.03 0.00 0.00 46.19 42.49 1fwe s LEU 3 CO 0.91 -0.44 1.00 0.42 0.23 0.00 0.00 176.35 178.47 1fwe s THR 4 N 0.97 3.13 0.29 5.49 -4.23 -1.26 -4.91 115.64 115.12 1fwe s THR 4 Ca 0.58 0.06 0.01 0.00 -1.18 0.00 0.00 61.69 61.16 1fwe s THR 4 Cb -0.29 -3.31 0.28 0.00 1.34 0.00 0.00 72.50 70.53 1fwe s THR 4 CO 0.29 -0.35 1.86 -0.65 -0.54 0.00 0.00 174.62 175.23 1fwe h PRO 5 N -0.48 0.99 -0.07 3.99 0.11 -2.00 -2.21 132.00 132.32 1fwe h PRO 5 Ca -0.45 -0.06 -0.06 0.00 0.11 0.00 0.00 66.00 65.54 1fwe h PRO 5 Cb 1.28 -0.22 -0.01 0.00 0.11 0.00 0.00 31.00 32.15 1fwe h PRO 5 CO 0.62 0.65 -0.23 0.07 -0.21 0.00 0.00 178.00 178.90 1fwe h ARG 6 N 1.02 0.12 -0.21 1.05 0.11 -1.99 -0.96 114.38 113.52 1fwe h ARG 6 Ca 0.46 -0.03 -0.15 0.00 0.10 0.00 0.00 59.98 60.36 1fwe h ARG 6 Cb 0.40 -0.01 0.00 0.00 1.11 0.00 0.00 29.97 31.46 1fwe h ARG 6 CO -0.22 0.36 -0.46 0.93 0.10 0.00 0.00 179.97 180.68 1fwe h GLU 7 N 0.11 0.67 -0.27 0.08 5.08 -1.79 -2.32 114.58 116.14 1fwe h GLU 7 Ca 0.02 -0.45 -0.10 0.00 -1.00 0.00 0.00 59.36 57.83 1fwe h GLU 7 Cb 0.48 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 1fwe h GLU 7 CO 0.03 1.07 -0.25 0.87 -1.00 0.00 0.00 179.01 179.73 1fwe h LYS 8 N 0.37 0.53 -0.68 2.33 1.57 -1.24 -2.70 116.57 116.75 1fwe h LYS 8 Ca 0.00 -0.20 -0.06 0.00 -1.87 0.00 0.00 60.65 58.51 1fwe h LYS 8 Cb 1.06 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 33.32 1fwe h LYS 8 CO 0.10 0.74 0.17 0.22 -0.57 0.00 0.00 179.45 180.11 1fwe h ASP 9 N 0.47 1.03 0.72 0.86 -0.00 -1.14 -2.41 116.42 115.94 1fwe h ASP 9 Ca 0.07 -0.23 -0.01 0.00 -0.00 0.00 0.00 57.03 56.85 1fwe h ASP 9 Cb 0.69 -0.27 -0.00 0.00 -0.00 0.00 0.00 39.33 39.74 1fwe h ASP 9 CO 0.05 0.99 -0.06 0.11 -0.00 0.00 0.00 179.24 180.34 1fwe h LYS 10 N 1.01 0.00 0.00 0.28 1.79 -1.11 -1.15 116.57 117.39 1fwe h LYS 10 Ca 0.21 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.64 1fwe h LYS 10 Cb 0.36 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.00 1fwe h LYS 10 CO 0.00 0.06 -0.22 -0.07 -1.08 0.00 0.00 179.45 178.13 1fwe h LEU 11 N 0.00 0.00 -0.15 2.94 3.38 -1.13 -1.03 115.31 119.31 1fwe h LEU 11 Ca -0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 1fwe h LEU 11 Cb 0.43 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 1fwe h LEU 11 CO 0.01 0.22 -0.21 0.25 0.09 0.00 0.00 178.44 178.80 1fwe h LEU 12 N 0.00 0.46 -0.23 1.67 6.46 -1.22 -2.17 115.31 120.28 1fwe h LEU 12 Ca -0.00 -0.52 -0.01 0.00 -0.12 0.00 0.00 57.88 57.23 1fwe h LEU 12 Cb 0.65 -0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.44 1fwe h LEU 12 CO 0.03 0.88 0.11 0.25 -0.62 0.00 0.00 178.44 179.09 1fwe h LEU 13 N 0.04 0.31 -0.41 2.25 5.85 -1.37 -1.48 115.31 120.50 1fwe h LEU 13 Ca 0.02 -0.13 0.07 0.00 0.84 0.00 0.00 57.88 58.68 1fwe h LEU 13 Cb 0.78 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.67 1fwe h LEU 13 CO 0.05 0.35 0.04 0.15 -0.34 0.00 0.00 178.44 178.69 1fwe h PHE 14 N 0.24 0.06 -0.73 1.25 3.57 -1.23 -2.01 116.94 118.08 1fwe h PHE 14 Ca 0.08 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.54 1fwe h PHE 14 Cb 0.12 0.03 -0.03 0.00 2.79 0.00 0.00 35.95 38.87 1fwe h PHE 14 CO -0.02 -0.03 0.20 1.15 -2.23 0.00 0.00 178.31 177.38 1fwe h THR 15 N 0.16 1.26 -0.43 4.41 2.02 -1.20 -2.02 112.91 117.12 1fwe h THR 15 Ca 0.20 -0.95 -0.02 0.00 0.77 0.00 0.00 66.41 66.41 1fwe h THR 15 Cb 0.27 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.13 1fwe h THR 15 CO -0.30 0.37 0.18 0.00 0.37 0.00 0.00 175.52 176.15 1fwe h ALA 16 N 1.11 1.52 -0.10 6.16 0.00 -0.86 -2.40 119.26 124.70 1fwe h ALA 16 Ca 0.23 -0.11 -0.15 0.00 0.00 0.00 0.00 54.91 54.88 1fwe h ALA 16 Cb 0.35 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1fwe h ALA 16 CO -0.00 0.38 -0.60 0.00 0.00 0.00 0.00 179.25 179.03 1fwe h ALA 17 N 1.60 0.80 -0.62 0.00 0.00 -0.86 -2.36 119.26 117.82 1fwe h ALA 17 Ca 0.15 -0.54 -0.04 0.00 0.00 0.00 0.00 54.91 54.48 1fwe h ALA 17 Cb 0.10 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 1fwe h ALA 17 CO -0.02 0.72 0.22 -0.07 0.00 0.00 0.00 179.25 180.10 1fwe h LEU 18 N 0.24 0.84 0.17 0.00 3.38 -0.88 0.29 115.31 119.35 1fwe h LEU 18 Ca -0.00 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 1fwe h LEU 18 Cb 1.12 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.65 1fwe h LEU 18 CO 0.10 0.77 -0.08 0.58 0.09 0.00 0.00 178.44 179.89 1fwe h VAL 19 N 0.89 0.90 -0.77 1.22 2.07 -1.26 -2.25 116.25 117.05 1fwe h VAL 19 Ca 0.21 -0.27 -0.05 0.00 0.82 0.00 0.00 66.70 67.41 1fwe h VAL 19 Cb 0.21 1.06 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 1fwe h VAL 19 CO -0.01 0.06 0.28 0.00 0.02 0.00 0.00 177.57 177.92 1fwe h ALA 20 N 0.46 1.04 -0.95 1.67 0.00 -1.14 -2.52 119.26 117.82 1fwe h ALA 20 Ca -0.02 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.67 1fwe h ALA 20 Cb 0.27 -0.30 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 1fwe h ALA 20 CO 0.04 0.66 0.58 1.49 0.00 0.00 0.00 179.25 182.02 1fwe h GLU 21 N 1.13 1.30 -0.25 0.00 4.81 -0.33 -0.81 114.58 120.42 1fwe h GLU 21 Ca 0.25 -0.12 -0.09 0.00 -0.13 0.00 0.00 59.36 59.28 1fwe h GLU 21 Cb 0.25 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 1fwe h GLU 21 CO -0.02 0.90 -0.18 0.00 -0.73 0.00 0.00 179.01 178.98 1fwe h ARG 22 N 1.32 0.57 -0.51 1.92 3.08 -1.19 -2.73 114.38 116.83 1fwe h ARG 22 Ca 0.34 -0.28 -0.05 0.00 0.07 0.00 0.00 59.98 60.07 1fwe h ARG 22 Cb -0.06 -0.00 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 1fwe h ARG 22 CO -0.06 0.85 0.11 0.00 -1.07 0.00 0.00 179.97 179.80 1fwe h ARG 23 N 0.28 0.79 -0.60 0.04 3.08 -1.11 -2.15 114.38 114.71 1fwe h ARG 23 Ca 0.05 -0.16 -0.03 0.00 0.07 0.00 0.00 59.98 59.91 1fwe h ARG 23 Cb 0.72 -0.12 -0.03 0.00 0.08 0.00 0.00 29.97 30.63 1fwe h ARG 23 CO 0.05 0.72 0.26 1.25 -1.07 0.00 0.00 179.97 181.17 1fwe h LEU 24 N 0.76 0.81 -1.82 3.04 5.85 -1.16 -2.24 115.31 120.56 1fwe h LEU 24 Ca 0.17 -0.16 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1fwe h LEU 24 Cb 0.30 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.11 1fwe h LEU 24 CO -0.00 0.74 0.06 0.00 -0.34 0.00 0.00 178.44 178.90 1fwe h ALA 25 N 1.10 1.86 0.00 1.25 0.00 -1.08 -0.73 119.26 121.66 1fwe h ALA 25 Ca 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1fwe h ALA 25 Cb 0.17 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1fwe h ALA 25 CO -0.02 0.12 0.00 0.54 0.00 0.00 0.00 179.25 179.89 1fwe n ARG 26 N -4.49 0.17 -0.27 0.00 1.74 -0.88 -4.90 116.66 108.03 1fwe n ARG 26 Ca -0.01 0.27 0.00 0.00 -0.77 0.00 0.00 57.85 57.34 1fwe n ARG 26 Cb 0.10 -1.75 0.00 0.00 -1.02 0.00 0.00 32.46 29.79 1fwe n ARG 26 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fwe n GLY 27 N 0.66 0.99 3.89 -0.13 0.00 -0.28 -5.08 105.19 105.23 1fwe n GLY 27 Ca 0.04 -0.25 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 1fwe n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1fwe s LEU 28 N 0.00 3.98 -0.24 0.99 1.43 -1.00 -5.04 118.68 118.79 1fwe s LEU 28 Ca 0.00 0.93 -0.21 0.00 -1.03 0.00 0.00 54.13 53.82 1fwe s LEU 28 Cb 0.00 -3.77 -0.02 0.00 0.03 0.00 0.00 46.19 42.44 1fwe s LEU 28 CO 0.00 -0.26 0.67 -0.54 0.23 0.00 0.00 176.35 176.45 1fwe s LYS 29 N -3.55 4.14 0.53 1.70 1.02 -1.26 -4.58 119.74 117.75 1fwe s LYS 29 Ca 0.48 0.64 -0.21 0.00 0.02 0.00 0.00 55.97 56.89 1fwe s LYS 29 Cb -0.11 -3.64 -0.05 0.00 -0.52 0.00 0.00 37.83 33.52 1fwe s LYS 29 CO 0.29 -0.40 1.24 -0.51 -0.92 0.00 0.00 175.35 175.05 1fwe s LEU 30 N 2.47 3.84 0.00 3.17 1.43 -0.49 -4.31 118.68 124.79 1fwe s LEU 30 Ca 0.28 2.49 0.00 0.00 -1.03 0.00 0.00 54.13 55.87 1fwe s LEU 30 Cb -0.16 -4.38 0.00 0.00 0.03 0.00 0.00 46.19 41.69 1fwe s LEU 30 CO 0.09 -1.37 0.00 -0.46 0.23 0.00 0.00 176.35 174.84 1fwe n ASN 31 N -1.05 0.00 0.42 2.29 0.23 -1.26 -0.65 115.26 115.24 1fwe n ASN 31 Ca 0.11 -0.85 -0.16 0.00 -0.53 0.00 0.00 54.58 53.14 1fwe n ASN 31 Cb 0.48 0.00 -0.08 0.00 -2.08 0.00 0.00 39.78 38.10 1fwe n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 1fwe h TYR 32 N -0.33 -0.99 -0.94 -2.53 3.20 -1.96 -2.41 116.97 111.01 1fwe h TYR 32 Ca 0.00 -0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.87 1fwe h TYR 32 Cb 0.00 0.33 -0.05 0.00 1.54 0.00 0.00 36.73 38.55 1fwe h TYR 32 CO 0.00 -0.62 0.62 -1.00 -1.64 0.00 0.00 178.16 175.52 1fwe h PRO 33 N -1.22 1.19 -0.44 1.82 0.13 -2.00 -2.26 132.00 129.23 1fwe h PRO 33 Ca -0.11 -0.07 0.03 0.00 -0.87 0.00 0.00 66.00 64.98 1fwe h PRO 33 Cb 0.82 -0.27 -0.03 0.00 0.13 0.00 0.00 31.00 31.65 1fwe h PRO 33 CO 0.18 0.79 0.23 0.93 -0.23 0.00 0.00 178.00 179.90 1fwe h GLU 34 N 1.23 0.45 -0.10 0.86 5.08 -1.92 -0.29 114.58 119.88 1fwe h GLU 34 Ca 0.36 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.70 1fwe h GLU 34 Cb -0.06 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.08 1fwe h GLU 34 CO -0.10 0.30 0.07 0.77 -1.00 0.00 0.00 179.01 179.04 1fwe h SER 35 N 0.46 0.12 -0.75 1.42 0.02 -1.10 -0.89 113.55 112.83 1fwe h SER 35 Ca 0.18 -0.02 0.01 0.00 -0.84 0.00 0.00 61.79 61.13 1fwe h SER 35 Cb 0.07 -0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.54 1fwe h SER 35 CO -0.12 0.10 0.50 0.58 -1.14 0.00 0.00 176.83 176.75 1fwe h VAL 36 N 0.13 1.19 -0.52 2.27 2.07 -1.11 -2.52 116.25 117.75 1fwe h VAL 36 Ca 0.04 -0.35 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1fwe h VAL 36 Cb -0.00 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 29.83 1fwe h VAL 36 CO -0.01 0.18 0.18 0.00 0.02 0.00 0.00 177.57 177.95 1fwe h ALA 37 N 1.28 0.68 -0.02 1.67 0.00 -0.82 -2.18 119.26 119.86 1fwe h ALA 37 Ca 0.28 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1fwe h ALA 37 Cb -0.11 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.48 1fwe h ALA 37 CO -0.06 0.33 0.00 1.25 0.00 0.00 0.00 179.25 180.77 1fwe h LEU 38 N 0.71 0.04 -0.71 0.00 5.85 -0.95 -1.63 115.31 118.62 1fwe h LEU 38 Ca 0.17 -0.25 -0.09 0.00 0.84 0.00 0.00 57.88 58.55 1fwe h LEU 38 Cb 0.25 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.24 1fwe h LEU 38 CO -0.01 0.28 0.04 0.40 -0.34 0.00 0.00 178.44 178.81 1fwe h ILE 39 N -0.21 1.26 -0.11 4.05 2.04 -1.51 -2.54 117.51 120.50 1fwe h ILE 39 Ca 0.01 -1.09 -0.00 0.00 1.00 0.00 0.00 64.86 64.78 1fwe h ILE 39 Cb 0.26 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.08 1fwe h ILE 39 CO 0.00 0.40 0.05 0.28 0.00 0.00 0.00 178.15 178.88 1fwe h SER 40 N 0.95 0.15 0.16 1.72 0.02 -1.36 -2.43 113.55 112.76 1fwe h SER 40 Ca 0.18 -0.14 -0.04 0.00 -0.84 0.00 0.00 61.79 60.95 1fwe h SER 40 Cb 0.50 -0.04 -0.01 0.00 0.14 0.00 0.00 62.40 62.99 1fwe h SER 40 CO 0.02 0.24 -0.17 0.00 -1.14 0.00 0.00 176.83 175.78 1fwe h ALA 41 N 0.91 1.68 -0.50 3.77 0.00 -1.25 -2.04 119.26 121.83 1fwe h ALA 41 Ca 0.04 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.69 1fwe h ALA 41 Cb 0.14 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1fwe h ALA 41 CO -0.00 0.24 -0.04 0.35 0.00 0.00 0.00 179.25 179.80 1fwe h PHE 42 N 0.03 1.00 -0.59 0.00 3.57 -1.17 -2.82 116.94 116.96 1fwe h PHE 42 Ca 0.00 -0.19 -0.06 0.00 3.53 0.00 0.00 57.97 61.25 1fwe h PHE 42 Cb 0.32 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 38.79 1fwe h PHE 42 CO 0.00 0.94 0.12 0.82 -2.23 0.00 0.00 178.31 177.96 1fwe h ILE 43 N 0.76 1.25 -0.56 1.41 2.04 -0.91 -1.82 117.51 119.68 1fwe h ILE 43 Ca 0.14 -0.95 -0.00 0.00 1.00 0.00 0.00 64.86 65.05 1fwe h ILE 43 Cb 0.57 0.73 -0.03 0.00 -0.74 0.00 0.00 36.82 37.35 1fwe h ILE 43 CO 0.03 0.35 0.35 0.24 0.00 0.00 0.00 178.15 179.12 1fwe h MET 44 N 0.87 0.75 -0.04 2.37 2.86 -1.33 -1.28 114.93 119.13 1fwe h MET 44 Ca 0.18 -0.06 -0.16 0.00 -2.06 0.00 0.00 59.70 57.60 1fwe h MET 44 Cb 0.39 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.87 1fwe h MET 44 CO 0.01 0.52 -0.71 0.93 1.06 0.00 0.00 176.91 178.72 1fwe h GLU 45 N 0.77 0.21 -0.93 1.72 4.39 -1.22 -2.54 114.58 116.99 1fwe h GLU 45 Ca 0.20 -0.18 0.01 0.00 0.34 0.00 0.00 59.36 59.74 1fwe h GLU 45 Cb -0.05 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 28.59 1fwe h GLU 45 CO -0.04 0.83 0.61 0.78 -1.16 0.00 0.00 179.01 180.04 1fwe h GLY 46 N 1.63 1.30 1.37 -3.84 0.00 -0.40 -1.14 103.07 102.00 1fwe h GLY 46 Ca -0.02 -0.49 -0.14 0.00 0.00 0.00 0.00 47.33 46.69 1fwe h GLY 46 CO 0.11 0.47 -0.36 0.00 0.00 0.00 0.00 176.54 176.76 1fwe h ALA 47 N 1.34 0.79 -0.08 3.60 0.00 -1.27 -1.70 119.26 121.95 1fwe h ALA 47 Ca 0.34 -0.43 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 1fwe h ALA 47 Cb -0.14 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1fwe h ALA 47 CO -0.07 0.65 -0.22 -0.09 0.00 0.00 0.00 179.25 179.52 1fwe h ARG 48 N 0.58 0.12 0.00 0.00 9.65 -0.98 -1.56 114.38 122.20 1fwe h ARG 48 Ca 0.06 -0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.90 1fwe h ARG 48 Cb 0.89 -0.01 0.00 0.00 -1.39 0.00 0.00 29.97 29.46 1fwe h ARG 48 CO 0.08 0.34 0.00 -0.44 2.80 0.00 0.00 179.97 182.75 1fwe h ASP 49 N 0.12 0.00 0.00 -3.80 3.32 -0.80 -3.48 116.42 111.78 1fwe h ASP 49 Ca 0.02 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.07 1fwe h ASP 49 Cb 0.45 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.00 1fwe h ASP 49 CO 0.03 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.16 1fwe n GLY 50 N 0.72 0.93 3.78 2.75 0.00 -0.59 -5.07 105.19 107.72 1fwe n GLY 50 Ca 0.03 -0.07 -0.36 0.00 0.00 0.00 0.00 46.02 45.63 1fwe n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fwe s LYS 51 N -0.58 3.74 0.75 1.61 1.02 -0.70 -4.93 119.74 120.65 1fwe s LYS 51 Ca 0.00 1.58 -0.11 0.00 0.02 0.00 0.00 55.97 57.46 1fwe s LYS 51 Cb 0.00 -2.25 0.04 0.00 -0.52 0.00 0.00 37.83 35.10 1fwe s LYS 51 CO 0.00 -0.52 1.08 -1.54 -0.92 0.00 0.00 175.35 173.45 1fwe s SER 52 N -1.66 4.83 0.18 2.83 1.04 -1.26 -4.59 113.70 115.06 1fwe s SER 52 Ca 0.66 1.61 -0.13 0.00 0.48 0.00 0.00 55.95 58.57 1fwe s SER 52 Cb -0.23 -2.40 0.08 0.00 0.10 0.00 0.00 66.02 63.58 1fwe s SER 52 CO 0.28 -1.80 1.83 0.58 0.98 0.00 0.00 173.24 175.10 1fwe h VAL 53 N -0.96 1.16 -0.62 5.02 2.07 -1.95 -2.42 116.25 118.55 1fwe h VAL 53 Ca -0.45 -0.35 0.05 0.00 0.82 0.00 0.00 66.70 66.78 1fwe h VAL 53 Cb 1.23 0.35 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 1fwe h VAL 53 CO 0.56 0.17 0.34 0.00 0.02 0.00 0.00 177.57 178.65 1fwe h ALA 54 N 1.19 0.81 -0.37 1.67 0.00 -1.97 -1.53 119.26 119.05 1fwe h ALA 54 Ca 0.21 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1fwe h ALA 54 Cb -0.04 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1fwe h ALA 54 CO -0.04 0.02 0.10 0.77 0.00 0.00 0.00 179.25 180.09 1fwe h SER 55 N 0.64 0.55 -0.26 0.00 0.02 -1.88 -3.05 113.55 109.57 1fwe h SER 55 Ca 0.27 -0.22 -0.05 0.00 -0.84 0.00 0.00 61.79 60.95 1fwe h SER 55 Cb 0.15 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 1fwe h SER 55 CO -0.17 0.63 0.02 -0.07 -1.14 0.00 0.00 176.83 176.10 1fwe h LEU 56 N 0.45 0.52 -1.92 5.07 3.38 -1.08 -0.71 115.31 121.02 1fwe h LEU 56 Ca 0.12 -0.10 0.07 0.00 0.09 0.00 0.00 57.88 58.06 1fwe h LEU 56 Cb 0.29 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 1fwe h LEU 56 CO -0.00 0.58 0.22 0.24 0.09 0.00 0.00 178.44 179.57 1fwe h MET 57 N 0.54 0.09 0.01 1.13 2.86 -1.18 -0.41 114.93 117.98 1fwe h MET 57 Ca 0.12 -0.01 -0.24 0.00 -2.06 0.00 0.00 59.70 57.51 1fwe h MET 57 Cb 0.32 -0.02 -0.03 0.00 0.06 0.00 0.00 31.60 31.92 1fwe h MET 57 CO 0.01 0.06 -1.30 1.49 1.06 0.00 0.00 176.91 178.23 1fwe h GLU 58 N 0.10 0.02 -0.46 1.72 4.57 -1.42 -3.39 114.58 115.71 1fwe h GLU 58 Ca 0.15 -0.03 0.01 0.00 -1.18 0.00 0.00 59.36 58.31 1fwe h GLU 58 Cb 0.46 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.04 1fwe h GLU 58 CO -0.01 1.01 0.31 0.93 -1.18 0.00 0.00 179.01 180.07 1fwe h GLU 59 N -0.93 0.58 -0.01 1.92 5.08 -0.99 -2.22 114.58 118.00 1fwe h GLU 59 Ca -0.35 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 1fwe h GLU 59 Cb 1.35 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 30.47 1fwe h GLU 59 CO -0.19 0.39 0.02 0.78 -1.00 0.00 0.00 179.01 179.00 1fwe h GLY 60 N 0.60 0.00 -0.43 -3.84 0.00 -1.27 -1.24 103.07 96.89 1fwe h GLY 60 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.50 1fwe h GLY 60 CO -0.04 0.00 0.00 0.54 0.00 0.00 0.00 176.54 177.04 1fwe n ARG 61 N -3.33 1.44 -0.14 4.80 1.74 -0.84 -3.69 116.66 116.66 1fwe n ARG 61 Ca -0.03 -0.68 0.07 0.00 -0.77 0.00 0.00 57.85 56.44 1fwe n ARG 61 Cb 0.09 -1.28 0.09 0.00 -1.02 0.00 0.00 32.46 30.35 1fwe n ARG 61 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1fwe n HIS 62 N -0.05 0.00 0.03 -1.55 8.25 -0.47 -4.71 115.22 116.72 1fwe n HIS 62 Ca 0.12 -0.73 -0.21 0.00 -0.26 0.00 0.00 57.72 56.64 1fwe n HIS 62 Cb 0.20 -0.11 -0.14 0.00 1.12 0.00 0.00 29.99 31.05 1fwe n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1fwe h VAL 63 N 1.35 1.15 -3.95 1.59 2.07 -1.68 -3.47 116.25 113.31 1fwe h VAL 63 Ca 0.00 -2.46 -0.34 0.00 0.82 0.00 0.00 66.70 64.72 1fwe h VAL 63 Cb 1.01 2.85 -0.28 0.00 -1.52 0.00 0.00 31.29 33.35 1fwe h VAL 63 CO 0.00 0.72 -0.76 -0.76 0.02 0.00 0.00 177.57 176.79 1fwe s LEU 64 N -7.61 2.04 0.34 2.57 1.43 -1.26 -5.10 118.68 111.09 1fwe s LEU 64 Ca -0.18 -0.17 0.08 0.00 -1.03 0.00 0.00 54.13 52.83 1fwe s LEU 64 Cb 0.04 -0.32 -0.03 0.00 0.03 0.00 0.00 46.19 45.90 1fwe s LEU 64 CO 0.80 0.05 0.24 0.42 0.23 0.00 0.00 176.35 178.09 1fwe s THR 65 N -0.29 3.39 0.60 5.49 -4.23 -1.26 -4.14 115.64 115.20 1fwe s THR 65 Ca 0.01 -1.47 0.29 0.00 -1.18 0.00 0.00 61.69 59.34 1fwe s THR 65 Cb -0.03 -3.12 0.36 0.00 1.34 0.00 0.00 72.50 71.05 1fwe s THR 65 CO -0.00 -0.18 2.09 -0.09 -0.54 0.00 0.00 174.62 175.90 1fwe h ARG 66 N 1.35 0.00 -0.00 3.99 2.43 -1.88 -0.20 114.38 120.07 1fwe h ARG 66 Ca -0.44 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.73 1fwe h ARG 66 Cb 1.25 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.80 1fwe h ARG 66 CO 0.60 0.00 -0.10 -0.85 -1.51 0.00 0.00 179.97 178.11 1fwe n GLU 67 N -3.72 0.27 -0.18 0.20 0.00 -1.26 -3.38 120.64 112.57 1fwe n GLU 67 Ca 0.02 -0.06 0.10 0.00 0.00 0.00 0.00 57.16 57.22 1fwe n GLU 67 Cb 0.34 -1.50 0.19 0.00 0.00 0.00 0.00 31.44 30.47 1fwe n GLU 67 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1fwe n GLN 68 N -1.31 2.36 -4.19 3.44 6.02 -0.09 -4.95 117.38 118.65 1fwe n GLN 68 Ca 0.10 -2.16 -0.13 0.00 -0.01 0.00 0.00 57.00 54.80 1fwe n GLN 68 Cb 0.30 -1.45 -0.10 0.00 1.02 0.00 0.00 30.24 30.01 1fwe n GLN 68 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1fwe s VAL 69 N -1.32 0.89 0.86 5.09 -7.23 -1.22 -1.39 120.40 116.08 1fwe s VAL 69 Ca 0.34 -1.83 -0.11 0.00 -1.81 0.00 0.00 61.98 58.58 1fwe s VAL 69 Cb 0.20 -1.56 0.11 0.00 0.56 0.00 0.00 36.38 35.69 1fwe s VAL 69 CO 0.28 -0.71 1.14 -0.04 -0.31 0.00 0.00 175.10 175.46 1fwe s MET 70 N -3.35 1.43 0.35 4.82 -1.94 0.18 -4.78 119.30 116.01 1fwe s MET 70 Ca 0.10 1.49 -0.29 0.00 -1.71 0.00 0.00 55.69 55.29 1fwe s MET 70 Cb 0.01 -1.78 -0.11 0.00 2.01 0.00 0.00 34.83 34.97 1fwe s MET 70 CO -0.02 -2.31 1.41 -2.00 -0.01 0.00 0.00 175.02 172.09 1fwe s GLU 71 N -4.61 4.23 0.00 2.03 2.12 -1.26 -2.43 118.70 118.78 1fwe s GLU 71 Ca 0.66 2.40 0.00 0.00 0.36 0.00 0.00 54.97 58.39 1fwe s GLU 71 Cb -0.22 -3.02 0.00 0.00 0.26 0.00 0.00 34.13 31.14 1fwe s GLU 71 CO 0.56 -0.37 0.00 0.41 -0.54 0.00 0.00 175.26 175.31 1fwe n GLY 72 N 0.78 2.78 0.26 -1.50 0.00 -1.26 -4.90 105.19 101.34 1fwe n GLY 72 Ca 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.95 1fwe n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1fwe h VAL 73 N 0.00 0.43 -0.97 1.61 2.07 -1.84 -2.05 116.25 115.50 1fwe h VAL 73 Ca 0.00 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.71 1fwe h VAL 73 Cb 0.00 0.43 -0.09 0.00 -1.52 0.00 0.00 31.29 30.12 1fwe h VAL 73 CO 0.00 0.00 0.61 -0.65 0.02 0.00 0.00 177.57 177.55 1fwe h PRO 74 N -0.23 0.62 0.00 1.57 0.11 -1.91 0.89 132.00 133.06 1fwe h PRO 74 Ca 0.13 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 66.14 1fwe h PRO 74 Cb 0.43 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.39 1fwe h PRO 74 CO -0.36 0.41 -0.31 0.93 -0.21 0.00 0.00 178.00 178.45 1fwe h GLU 75 N 0.64 0.00 0.00 1.05 3.07 -1.76 -2.84 114.58 114.74 1fwe h GLU 75 Ca 0.53 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.39 1fwe h GLU 75 Cb 0.99 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.90 1fwe h GLU 75 CO -0.29 0.31 0.00 -1.33 -1.40 0.00 0.00 179.01 176.31 1fwe n MET 76 N -3.41 0.19 -3.80 2.33 2.81 0.28 -4.36 117.12 111.16 1fwe n MET 76 Ca 0.00 0.20 -0.28 0.00 -1.81 0.00 0.00 57.70 55.82 1fwe n MET 76 Cb 0.50 -1.74 -0.11 0.00 -0.71 0.00 0.00 33.22 31.16 1fwe n MET 76 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1fwe n ILE 77 N -2.07 1.65 0.26 2.02 5.41 -1.06 -4.92 119.36 120.65 1fwe n ILE 77 Ca 0.05 -4.87 0.12 0.00 1.00 0.00 0.00 62.75 59.05 1fwe n ILE 77 Cb 0.37 -2.15 0.72 0.00 -0.71 0.00 0.00 39.64 37.86 1fwe n ILE 77 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 176.55 178.10 1fwe h PRO 78 N 5.17 0.00 -2.31 0.38 0.13 -1.76 -3.41 132.00 130.21 1fwe h PRO 78 Ca 0.16 0.00 0.13 0.00 -0.87 0.00 0.00 66.00 65.43 1fwe h PRO 78 Cb 0.74 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 31.75 1fwe h PRO 78 CO 0.72 0.12 0.49 0.16 -0.23 0.00 0.00 178.00 179.26 1fwe s ASP 79 N -6.26 -0.30 -0.05 1.44 1.47 -1.26 -0.55 116.67 111.16 1fwe s ASP 79 Ca -0.03 -0.14 0.02 0.00 1.18 0.00 0.00 52.55 53.58 1fwe s ASP 79 Cb 0.14 0.42 0.01 0.00 -0.34 0.00 0.00 42.92 43.15 1fwe s ASP 79 CO 0.60 -0.72 -0.09 -0.63 0.68 0.00 0.00 175.17 175.00 1fwe s ILE 80 N -3.18 0.89 -0.00 2.11 1.01 -0.02 -4.96 121.20 117.04 1fwe s ILE 80 Ca 0.08 -0.36 0.05 0.00 0.00 0.00 0.00 60.65 60.42 1fwe s ILE 80 Cb -0.01 -0.82 -0.01 0.00 0.01 0.00 0.00 42.46 41.62 1fwe s ILE 80 CO -0.05 0.29 -0.17 -1.10 0.00 0.00 0.00 174.94 173.91 1fwe s GLN 81 N 0.56 1.37 -0.11 2.79 -0.21 -1.26 -0.59 119.66 122.21 1fwe s GLN 81 Ca -0.10 -0.66 -0.30 0.00 0.02 0.00 0.00 55.36 54.32 1fwe s GLN 81 Cb -0.13 -1.34 0.08 0.00 1.00 0.00 0.00 33.01 32.62 1fwe s GLN 81 CO 0.02 0.36 0.76 0.54 -2.12 0.00 0.00 175.29 174.85 1fwe s VAL 82 N -0.47 0.00 0.14 1.09 0.11 -1.00 -5.01 120.40 115.25 1fwe s VAL 82 Ca 0.06 0.00 0.09 0.00 -2.93 0.00 0.00 61.98 59.21 1fwe s VAL 82 Cb -0.07 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.74 1fwe s VAL 82 CO -0.00 0.00 -0.18 -1.61 -3.33 0.00 0.00 175.10 169.98 1fwe s GLU 83 N -0.91 1.78 0.20 1.54 2.02 -1.26 -1.63 118.70 120.43 1fwe s GLU 83 Ca -0.07 -1.24 -0.17 0.00 0.02 0.00 0.00 54.97 53.51 1fwe s GLU 83 Cb -0.01 -2.08 0.02 0.00 0.10 0.00 0.00 34.13 32.17 1fwe s GLU 83 CO 0.07 0.46 0.51 0.00 0.02 0.00 0.00 175.26 176.31 1fwe s ALA 84 N -1.29 -0.84 -0.56 5.21 0.00 -1.13 -4.95 121.76 118.19 1fwe s ALA 84 Ca 0.19 -0.30 -0.26 0.00 0.00 0.00 0.00 51.96 51.60 1fwe s ALA 84 Cb -0.10 0.86 0.04 0.00 0.00 0.00 0.00 23.12 23.92 1fwe s ALA 84 CO 0.11 -0.80 1.03 0.99 0.00 0.00 0.00 175.76 177.09 1fwe s THR 85 N -3.89 4.26 0.75 0.00 2.01 -1.26 -2.25 115.64 115.27 1fwe s THR 85 Ca 0.10 0.49 -0.08 0.00 0.31 0.00 0.00 61.69 62.51 1fwe s THR 85 Cb -0.01 -4.61 0.09 0.00 0.01 0.00 0.00 72.50 67.98 1fwe s THR 85 CO -0.02 -1.20 1.08 -0.36 -0.69 0.00 0.00 174.62 173.43 1fwe s PHE 86 N 4.30 2.65 0.51 4.92 0.08 0.99 -4.40 117.98 127.04 1fwe s PHE 86 Ca 0.35 0.41 0.22 0.00 0.12 0.00 0.00 56.93 58.02 1fwe s PHE 86 Cb -0.11 -3.34 1.32 0.00 -0.57 0.00 0.00 43.02 40.32 1fwe s PHE 86 CO 0.21 -1.64 2.02 -1.35 -0.10 0.00 0.00 175.22 174.36 1fwe h PRO 87 N -0.79 0.06 -0.95 0.24 0.11 -1.92 -1.34 132.00 127.41 1fwe h PRO 87 Ca -0.44 -0.00 -0.59 0.00 0.11 0.00 0.00 66.00 65.08 1fwe h PRO 87 Cb 1.30 -0.01 -0.29 0.00 0.11 0.00 0.00 31.00 32.11 1fwe h PRO 87 CO 0.57 0.04 0.66 -0.40 -0.21 0.00 0.00 178.00 178.66 1fwe n ASP 88 N -4.42 5.84 0.00 -2.05 3.85 -1.26 -5.05 116.55 113.45 1fwe n ASP 88 Ca 0.07 -3.72 0.00 0.00 -0.71 0.00 0.00 54.79 50.43 1fwe n ASP 88 Cb 0.47 -0.88 0.00 0.00 -1.35 0.00 0.00 41.12 39.37 1fwe n ASP 88 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1fwe n GLY 89 N -1.00 -2.87 3.73 6.12 0.00 -0.50 -4.94 105.19 105.72 1fwe n GLY 89 Ca 0.59 -1.88 -0.41 0.00 0.00 0.00 0.00 46.02 44.32 1fwe n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1fwe s SER 90 N -2.12 6.96 0.07 1.61 0.01 -1.26 -0.00 113.70 118.96 1fwe s SER 90 Ca 0.00 2.30 0.01 0.00 1.31 0.00 0.00 55.95 59.57 1fwe s SER 90 Cb 0.00 -2.60 -0.04 0.00 0.21 0.00 0.00 66.02 63.59 1fwe s SER 90 CO 0.00 -0.50 -0.06 -0.54 0.41 0.00 0.00 173.24 172.55 1fwe s LYS 91 N 0.18 0.70 -0.16 12.44 -0.14 -0.95 -4.91 119.74 126.90 1fwe s LYS 91 Ca 0.57 -1.16 -0.07 0.00 -1.36 0.00 0.00 55.97 53.95 1fwe s LYS 91 Cb -0.35 -0.12 -0.04 0.00 -1.68 0.00 0.00 37.83 35.65 1fwe s LYS 91 CO 0.35 -0.03 0.08 -1.17 -0.76 0.00 0.00 175.35 173.82 1fwe s LEU 92 N -2.66 3.93 -0.17 3.17 2.96 -1.26 -2.82 118.68 121.83 1fwe s LEU 92 Ca 0.05 0.18 0.00 0.00 -0.22 0.00 0.00 54.13 54.14 1fwe s LEU 92 Cb 0.02 -1.98 0.01 0.00 0.50 0.00 0.00 46.19 44.74 1fwe s LEU 92 CO -0.05 0.25 -0.17 -0.69 -1.32 0.00 0.00 176.35 174.37 1fwe s VAL 93 N -0.05 2.37 -0.18 1.68 1.01 -0.65 -5.01 120.40 119.58 1fwe s VAL 93 Ca 0.07 -0.85 -0.03 0.00 0.00 0.00 0.00 61.98 61.17 1fwe s VAL 93 Cb -0.12 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.24 1fwe s VAL 93 CO 0.01 0.52 -0.06 -0.89 0.00 0.00 0.00 175.10 174.68 1fwe s THR 94 N 1.13 3.49 -0.29 3.92 2.01 -1.26 -2.38 115.64 122.27 1fwe s THR 94 Ca 0.01 -0.48 -0.05 0.00 0.31 0.00 0.00 61.69 61.47 1fwe s THR 94 Cb -0.14 -2.54 0.02 0.00 0.01 0.00 0.00 72.50 69.85 1fwe s THR 94 CO -0.07 0.47 0.05 -0.69 -0.69 0.00 0.00 174.62 173.69 1fwe s VAL 95 N 0.82 3.62 0.07 3.82 1.01 0.24 -4.72 120.40 125.27 1fwe s VAL 95 Ca -0.02 -0.88 -0.22 0.00 0.00 0.00 0.00 61.98 60.87 1fwe s VAL 95 Cb -0.15 -2.90 -0.07 0.00 0.00 0.00 0.00 36.38 33.26 1fwe s VAL 95 CO 0.01 0.06 0.64 -1.00 0.00 0.00 0.00 175.10 174.81 1fwe s HIS 96 N 1.43 3.80 -1.25 5.22 3.76 -1.26 -0.84 115.29 126.14 1fwe s HIS 96 Ca 0.01 1.36 -0.32 0.00 -0.15 0.00 0.00 55.06 55.95 1fwe s HIS 96 Cb -0.18 -2.62 0.04 0.00 1.11 0.00 0.00 32.58 30.94 1fwe s HIS 96 CO 0.01 0.49 0.62 0.09 -0.85 0.00 0.00 174.74 175.09 1fwe n ASN 97 N 2.03 -3.63 0.19 1.40 3.02 0.29 -4.85 115.26 113.71 1fwe n ASN 97 Ca -0.08 -1.31 0.06 0.00 -0.03 0.00 0.00 54.58 53.22 1fwe n ASN 97 Cb 0.50 -1.61 0.56 0.00 -0.61 0.00 0.00 39.78 38.62 1fwe n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 1fwe h PRO 98 N -2.60 0.12 -5.20 3.52 0.13 -1.78 -3.41 132.00 122.77 1fwe h PRO 98 Ca -0.71 -0.01 -0.64 0.00 -0.87 0.00 0.00 66.00 63.76 1fwe h PRO 98 Cb 1.41 -0.03 -0.23 0.00 0.13 0.00 0.00 31.00 32.29 1fwe h PRO 98 CO 0.54 0.13 -0.67 0.42 -0.23 0.00 0.00 178.00 178.18 1fwe s ILE 99 N -5.05 3.86 0.00 -3.56 1.01 -1.26 -4.32 121.20 111.88 1fwe s ILE 99 Ca -0.05 -0.36 0.00 0.00 0.00 0.00 0.00 60.65 60.24 1fwe s ILE 99 Cb 0.17 -2.72 0.00 0.00 0.01 0.00 0.00 42.46 39.92 1fwe s ILE 99 CO 0.69 0.46 0.00 2.30 0.00 0.00 0.00 174.94 178.39