#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hhh h GLN 3 N 0.00 0.86 -0.44 1.64 5.75 -2.06 -0.54 115.11 120.31 3hhh h GLN 3 Ca 0.00 -0.28 0.02 0.00 -0.15 0.00 0.00 58.65 58.24 3hhh h GLN 3 Cb 0.00 -0.08 -0.03 0.00 1.07 0.00 0.00 27.48 28.45 3hhh h GLN 3 CO 0.00 0.90 0.26 1.79 -2.65 0.00 0.00 178.83 179.14 3hhh h THR 4 N 0.78 1.05 0.00 2.39 1.35 -2.00 -1.99 112.91 114.50 3hhh h THR 4 Ca 0.13 -0.18 -0.07 0.00 -0.55 0.00 0.00 66.41 65.75 3hhh h THR 4 Cb 0.57 0.47 -0.01 0.00 -1.73 0.00 0.00 68.15 67.46 3hhh h THR 4 CO 0.03 0.10 -0.31 -0.33 -0.25 0.00 0.00 175.52 174.76 3hhh h GLU 5 N 0.53 0.00 -0.21 4.72 4.39 -1.91 -3.09 114.58 119.02 3hhh h GLU 5 Ca 0.17 0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.73 3hhh h GLU 5 Cb 0.00 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.64 3hhh h GLU 5 CO -0.07 0.31 -0.47 1.25 -1.16 0.00 0.00 179.01 178.87 3hhh h LEU 6 N 0.00 0.58 -0.17 1.33 5.85 -0.40 -3.02 115.31 119.48 3hhh h LEU 6 Ca -0.00 -0.28 0.00 0.00 0.84 0.00 0.00 57.88 58.44 3hhh h LEU 6 Cb 0.66 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.53 3hhh h LEU 6 CO 0.04 0.96 0.00 -0.07 -0.34 0.00 0.00 178.44 179.03 3hhh h LEU 7 N 0.43 0.00 -9.63 2.25 3.38 -1.34 -3.43 115.31 106.97 3hhh h LEU 7 Ca 0.03 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.46 3hhh h LEU 7 Cb 0.98 0.00 0.06 0.00 0.09 0.00 0.00 40.66 41.79 3hhh h LEU 7 CO 0.09 0.00 0.94 0.29 0.09 0.00 0.00 178.44 179.85 3hhh n LYS 8 N -2.86 2.60 0.00 1.13 5.02 -1.14 0.01 118.16 122.91 3hhh n LYS 8 Ca 0.04 0.94 0.00 0.00 -2.02 0.00 0.00 58.31 57.27 3hhh n LYS 8 Cb 0.47 -2.75 0.00 0.00 -0.02 0.00 0.00 35.03 32.73 3hhh n LYS 8 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3hhh n GLY 9 N 3.66 2.08 0.27 0.72 0.00 -1.26 -4.69 105.19 105.97 3hhh n GLY 9 Ca 0.16 -0.31 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 3hhh n GLY 9 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3hhh h ILE 10 N 0.00 0.46 -0.81 -0.61 2.04 -1.69 -3.06 117.51 113.84 3hhh h ILE 10 Ca 0.00 0.00 0.11 0.00 1.00 0.00 0.00 64.86 65.97 3hhh h ILE 10 Cb 0.00 0.46 -0.08 0.00 -0.74 0.00 0.00 36.82 36.46 3hhh h ILE 10 CO 0.00 0.00 0.44 0.25 0.00 0.00 0.00 178.15 178.84 3hhh h LEU 11 N -0.37 0.59 -0.20 1.44 5.85 -0.69 -1.05 115.31 120.88 3hhh h LEU 11 Ca 0.06 0.06 0.05 0.00 0.84 0.00 0.00 57.88 58.89 3hhh h LEU 11 Cb 0.45 -0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.39 3hhh h LEU 11 CO -0.21 0.31 -0.09 -0.33 -0.34 0.00 0.00 178.44 177.78 3hhh h GLU 12 N 0.70 -0.07 -0.70 1.25 3.07 -1.78 -1.02 114.58 116.03 3hhh h GLU 12 Ca 0.41 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 59.26 3hhh h GLU 12 Cb 0.45 0.02 -0.03 0.00 -0.84 0.00 0.00 28.75 28.34 3hhh h GLU 12 CO -0.29 -0.05 0.38 0.78 -1.40 0.00 0.00 179.01 178.44 3hhh h GLY 13 N -0.07 1.04 1.34 -3.84 0.00 -1.25 -1.01 103.07 99.29 3hhh h GLY 13 Ca 0.11 -0.46 -0.05 0.00 0.00 0.00 0.00 47.33 46.93 3hhh h GLY 13 CO -0.24 0.44 0.14 1.41 0.00 0.00 0.00 176.54 178.28 3hhh h LEU 14 N 0.98 0.77 -0.05 3.11 3.38 -0.36 0.35 115.31 123.49 3hhh h LEU 14 Ca 0.25 -0.13 -0.02 0.00 0.09 0.00 0.00 57.88 58.07 3hhh h LEU 14 Cb 0.03 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.57 3hhh h LEU 14 CO -0.04 0.75 -0.03 0.58 0.09 0.00 0.00 178.44 179.79 3hhh h VAL 15 N 0.80 1.34 -0.53 1.22 2.07 -0.68 0.50 116.25 120.97 3hhh h VAL 15 Ca 0.18 -1.09 0.11 0.00 0.82 0.00 0.00 66.70 66.72 3hhh h VAL 15 Cb 0.28 1.97 -0.10 0.00 -1.52 0.00 0.00 31.29 31.92 3hhh h VAL 15 CO -0.00 0.30 -0.17 -0.07 0.02 0.00 0.00 177.57 177.64 3hhh h LEU 16 N -0.30 -0.62 -0.88 2.57 4.07 -0.93 0.34 115.31 119.55 3hhh h LEU 16 Ca 0.01 0.17 0.01 0.00 0.08 0.00 0.00 57.88 58.15 3hhh h LEU 16 Cb 0.49 0.38 -0.04 0.00 1.08 0.00 0.00 40.66 42.56 3hhh h LEU 16 CO 0.01 -0.21 0.57 0.00 -1.08 0.00 0.00 178.44 177.73 3hhh h ALA 17 N 1.41 1.12 -0.36 1.53 0.00 -0.13 -2.00 119.26 120.83 3hhh h ALA 17 Ca 0.25 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 3hhh h ALA 17 Cb 0.44 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3hhh h ALA 17 CO -0.57 0.54 0.05 0.82 0.00 0.00 0.00 179.25 180.09 3hhh h ILE 18 N 1.20 1.24 -0.03 0.00 2.04 -0.15 -2.90 117.51 118.92 3hhh h ILE 18 Ca 0.32 -0.87 -0.04 0.00 1.00 0.00 0.00 64.86 65.27 3hhh h ILE 18 Cb -0.12 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 3hhh h ILE 18 CO -0.07 0.29 -0.18 0.40 0.00 0.00 0.00 178.15 178.59 3hhh h ILE 19 N 0.44 1.15 -0.23 -0.67 2.04 -0.72 -2.48 117.51 117.04 3hhh h ILE 19 Ca 0.11 -0.68 -0.02 0.00 1.00 0.00 0.00 64.86 65.26 3hhh h ILE 19 Cb 0.38 1.33 -0.01 0.00 -0.74 0.00 0.00 36.82 37.78 3hhh h ILE 19 CO 0.01 0.20 0.05 -0.61 0.00 0.00 0.00 178.15 177.80 3hhh h GLN 20 N 0.04 0.37 0.00 2.37 4.15 -1.18 -3.18 115.11 117.69 3hhh h GLN 20 Ca 0.01 -0.09 0.00 0.00 0.77 0.00 0.00 58.65 59.33 3hhh h GLN 20 Cb 0.35 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 27.99 3hhh h GLN 20 CO 0.02 0.49 0.00 0.00 -1.93 0.00 0.00 178.83 177.41 3hhh h ARG 21 N 0.20 0.00 -1.93 1.69 3.08 -1.31 -3.45 114.38 112.65 3hhh h ARG 21 Ca 0.07 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.10 3hhh h ARG 21 Cb 0.29 0.00 -0.22 0.00 0.08 0.00 0.00 29.97 30.12 3hhh h ARG 21 CO 0.00 0.00 0.19 0.21 -1.07 0.00 0.00 179.97 179.30 3hhh s LYS 22 N -3.24 0.81 -0.13 0.04 2.47 -0.96 -5.12 119.74 113.60 3hhh s LYS 22 Ca 0.07 0.85 -0.29 0.00 -1.56 0.00 0.00 55.97 55.04 3hhh s LYS 22 Cb 0.09 0.39 -0.02 0.00 -1.46 0.00 0.00 37.83 36.84 3hhh s LYS 22 CO 0.58 -0.12 1.20 -2.00 0.16 0.00 0.00 175.35 175.17 3hhh s GLU 23 N 0.18 4.29 0.35 4.03 2.12 -1.26 -4.25 118.70 124.16 3hhh s GLU 23 Ca -0.01 1.61 -0.07 0.00 0.36 0.00 0.00 54.97 56.86 3hhh s GLU 23 Cb -0.04 -3.66 0.02 0.00 0.26 0.00 0.00 34.13 30.70 3hhh s GLU 23 CO 0.01 -0.58 0.57 -0.08 -0.54 0.00 0.00 175.26 174.64 3hhh s THR 24 N 2.90 0.00 0.26 -1.70 -1.32 -1.24 -4.93 115.64 109.61 3hhh s THR 24 Ca 0.53 -1.41 0.05 0.00 -1.21 0.00 0.00 61.69 59.66 3hhh s THR 24 Cb -0.22 -2.67 -0.06 0.00 -1.51 0.00 0.00 72.50 68.05 3hhh s THR 24 CO 0.17 0.00 -0.02 -0.72 -2.21 0.00 0.00 174.62 171.83 3hhh s TYR 25 N -2.93 1.79 0.10 9.09 1.13 -1.26 -1.74 117.35 123.53 3hhh s TYR 25 Ca 0.25 -0.82 -0.25 0.00 -1.41 0.00 0.00 57.07 54.84 3hhh s TYR 25 Cb -0.02 -1.05 -0.09 0.00 -1.10 0.00 0.00 41.96 39.71 3hhh s TYR 25 CO 0.17 0.12 1.41 0.78 -2.51 0.00 0.00 175.55 175.52 3hhh h GLY 26 N 2.34 -1.24 0.07 5.49 0.00 -2.00 0.82 103.07 108.56 3hhh h GLY 26 Ca -0.39 0.74 0.19 0.00 0.00 0.00 0.00 47.33 47.86 3hhh h GLY 26 CO 0.66 -0.28 0.53 -0.97 0.00 0.00 0.00 176.54 176.49 3hhh h TYR 27 N -0.33 0.92 -0.27 5.60 0.05 -1.96 -1.56 116.97 119.41 3hhh h TYR 27 Ca 0.05 0.04 -0.18 0.00 0.05 0.00 0.00 58.73 58.69 3hhh h TYR 27 Cb 0.46 -0.26 0.00 0.00 1.01 0.00 0.00 36.73 37.94 3hhh h TYR 27 CO -0.67 0.16 -0.52 1.49 -1.05 0.00 0.00 178.16 177.57 3hhh h GLU 28 N 0.65 0.83 -0.60 4.88 4.81 -1.73 -2.84 114.58 120.59 3hhh h GLU 28 Ca 0.55 -0.53 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 3hhh h GLU 28 Cb 0.89 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 30.31 3hhh h GLU 28 CO -0.41 1.16 0.25 0.82 -0.73 0.00 0.00 179.01 180.10 3hhh h ILE 29 N 0.60 1.23 -0.48 2.32 2.04 0.06 0.79 117.51 124.07 3hhh h ILE 29 Ca 0.01 -0.69 0.06 0.00 1.00 0.00 0.00 64.86 65.24 3hhh h ILE 29 Cb 1.13 0.56 -0.03 0.00 -0.74 0.00 0.00 36.82 37.75 3hhh h ILE 29 CO 0.12 0.27 0.32 0.74 0.00 0.00 0.00 178.15 179.60 3hhh h THR 30 N 0.83 0.98 0.01 -0.27 2.02 -1.37 -1.46 112.91 113.66 3hhh h THR 30 Ca 0.20 -0.15 -0.04 0.00 0.77 0.00 0.00 66.41 67.19 3hhh h THR 30 Cb 0.19 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.11 3hhh h THR 30 CO -0.02 0.08 -0.18 0.50 0.37 0.00 0.00 175.52 176.27 3hhh h LYS 31 N 0.43 0.10 -0.58 6.66 3.64 -1.07 -1.84 116.57 123.91 3hhh h LYS 31 Ca 0.21 -0.13 0.07 0.00 -1.27 0.00 0.00 60.65 59.54 3hhh h LYS 31 Cb 0.28 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.10 3hhh h LYS 31 CO -0.05 0.94 0.39 0.82 -2.27 0.00 0.00 179.45 179.28 3hhh h ILE 32 N -0.68 0.95 -0.09 2.00 2.04 -0.73 0.11 117.51 121.11 3hhh h ILE 32 Ca -0.03 -0.17 -0.06 0.00 1.00 0.00 0.00 64.86 65.60 3hhh h ILE 32 Cb 1.02 0.42 0.00 0.00 -0.74 0.00 0.00 36.82 37.52 3hhh h ILE 32 CO 0.04 0.09 -0.19 0.25 0.00 0.00 0.00 178.15 178.34 3hhh h LEU 33 N 0.49 0.33 -1.53 1.44 5.85 -1.31 -3.16 115.31 117.41 3hhh h LEU 33 Ca 0.26 -0.56 -0.00 0.00 0.84 0.00 0.00 57.88 58.41 3hhh h LEU 33 Cb 0.38 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.30 3hhh h LEU 33 CO -0.07 0.83 0.26 0.78 -0.34 0.00 0.00 178.44 179.90 3hhh h ASN 34 N -0.16 0.51 -0.04 1.25 -0.26 -0.55 -1.64 115.58 114.68 3hhh h ASN 34 Ca 0.00 -0.02 0.00 0.00 -0.56 0.00 0.00 56.30 55.72 3hhh h ASN 34 Cb 0.78 -0.13 0.00 0.00 -1.06 0.00 0.00 38.32 37.91 3hhh h ASN 34 CO 0.04 0.39 0.00 0.47 -1.06 0.00 0.00 177.43 177.27 3hhh n ASP 35 N -4.45 1.11 -0.12 5.81 8.00 0.31 -4.17 116.55 123.03 3hhh n ASP 35 Ca 0.03 -2.05 -0.22 0.00 0.71 0.00 0.00 54.79 53.26 3hhh n ASP 35 Cb 0.07 -0.41 -0.10 0.00 -0.02 0.00 0.00 41.12 40.66 3hhh n ASP 35 CO 0.00 0.00 0.00 1.67 -0.39 0.00 0.00 177.20 178.48 3hhh n GLN 36 N -0.04 0.56 -3.62 -1.24 -0.06 -0.62 -5.04 117.38 107.32 3hhh n GLN 36 Ca 0.02 0.19 -0.16 0.00 -2.00 0.00 0.00 57.00 55.05 3hhh n GLN 36 Cb 0.26 -1.43 -0.07 0.00 -4.06 0.00 0.00 30.24 24.93 3hhh n GLN 36 CO 0.00 0.00 0.00 0.20 -0.20 0.00 0.00 177.06 177.06 3hhh s GLY 37 N -5.86 -0.40 -0.66 1.69 0.00 -1.26 -5.12 107.32 95.70 3hhh s GLY 37 Ca -0.34 0.94 -0.00 0.00 0.00 0.00 0.00 44.72 45.32 3hhh s GLY 37 CO 0.49 0.64 0.55 0.69 0.00 0.00 0.00 173.10 175.48 3hhh n PHE 38 N 1.14 -1.22 0.02 1.90 3.72 -1.26 -5.01 117.46 116.75 3hhh n PHE 38 Ca -0.20 0.52 0.04 0.00 -0.05 0.00 0.00 57.45 57.77 3hhh n PHE 38 Cb 0.57 -3.71 -0.10 0.00 -0.94 0.00 0.00 39.48 35.30 3hhh n PHE 38 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 176.76 179.12 3hhh n THR 39 N -2.73 0.75 1.77 4.37 -1.04 -1.26 -3.50 114.28 112.64 3hhh n THR 39 Ca -0.16 -0.63 0.11 0.00 -2.04 0.00 0.00 64.05 61.33 3hhh n THR 39 Cb 0.59 -0.40 0.64 0.00 -1.82 0.00 0.00 70.33 69.35 3hhh n THR 39 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 3hhh n GLU 40 N -2.64 0.89 -2.88 -2.82 2.13 -1.26 -4.81 120.64 109.24 3hhh n GLU 40 Ca -0.09 0.00 -0.43 0.00 0.66 0.00 0.00 57.16 57.30 3hhh n GLU 40 Cb 0.74 -1.38 -0.04 0.00 0.27 0.00 0.00 31.44 31.03 3hhh n GLU 40 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 3hhh s ILE 41 N -2.00 4.41 0.52 6.31 1.01 -1.26 -5.03 121.20 125.16 3hhh s ILE 41 Ca 0.32 -0.13 -0.14 0.00 0.00 0.00 0.00 60.65 60.70 3hhh s ILE 41 Cb 0.15 -4.59 -0.07 0.00 0.01 0.00 0.00 42.46 37.96 3hhh s ILE 41 CO 0.25 -1.25 0.96 0.68 0.00 0.00 0.00 174.94 175.57 3hhh s VAL 42 N 3.86 4.62 0.38 2.92 -7.23 -1.26 -4.91 120.40 118.77 3hhh s VAL 42 Ca 0.24 1.04 0.06 0.00 -1.81 0.00 0.00 61.98 61.51 3hhh s VAL 42 Cb -0.16 -3.76 0.23 0.00 0.56 0.00 0.00 36.38 33.26 3hhh s VAL 42 CO 0.14 -0.76 1.99 1.05 -0.31 0.00 0.00 175.10 177.21 3hhh h GLU 43 N 0.69 0.57 -0.73 4.82 4.11 -1.95 -1.99 114.58 120.09 3hhh h GLU 43 Ca -0.46 -0.06 0.11 0.00 0.07 0.00 0.00 59.36 59.02 3hhh h GLU 43 Cb 1.19 -0.11 -0.05 0.00 0.50 0.00 0.00 28.75 30.27 3hhh h GLU 43 CO 0.62 0.45 0.48 0.78 0.07 0.00 0.00 179.01 181.41 3hhh h GLY 44 N 0.68 0.83 1.61 1.06 0.00 -1.98 0.24 103.07 105.52 3hhh h GLY 44 Ca 0.15 -0.23 -0.08 0.00 0.00 0.00 0.00 47.33 47.16 3hhh h GLY 44 CO -0.02 0.12 -0.20 -0.84 0.00 0.00 0.00 176.54 175.61 3hhh h THR 45 N 0.56 1.25 0.00 4.70 2.02 -1.75 -0.25 112.91 119.44 3hhh h THR 45 Ca 0.34 -1.15 -0.20 0.00 0.77 0.00 0.00 66.41 66.18 3hhh h THR 45 Cb 0.58 1.27 0.02 0.00 -1.74 0.00 0.00 68.15 68.27 3hhh h THR 45 CO -0.12 0.37 -0.77 0.58 0.37 0.00 0.00 175.52 175.95 3hhh h VAL 46 N 0.42 1.37 -0.65 3.16 2.07 -1.10 -3.01 116.25 118.51 3hhh h VAL 46 Ca 0.07 -2.15 -0.02 0.00 0.82 0.00 0.00 66.70 65.42 3hhh h VAL 46 Cb 0.58 2.53 -0.03 0.00 -1.52 0.00 0.00 31.29 32.85 3hhh h VAL 46 CO 0.04 0.64 0.33 0.22 0.02 0.00 0.00 177.57 178.82 3hhh h TYR 47 N 0.08 0.90 -0.56 1.57 3.20 -0.48 -0.17 116.97 121.51 3hhh h TYR 47 Ca -0.10 -0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.65 3hhh h TYR 47 Cb 1.46 -0.29 -0.02 0.00 1.54 0.00 0.00 36.73 39.43 3hhh h TYR 47 CO 0.13 0.64 -0.04 1.15 -1.64 0.00 0.00 178.16 178.41 3hhh h THR 48 N 0.91 1.26 -0.25 1.81 2.02 -1.11 -2.31 112.91 115.25 3hhh h THR 48 Ca 0.23 -1.17 -0.05 0.00 0.77 0.00 0.00 66.41 66.18 3hhh h THR 48 Cb 0.06 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 3hhh h THR 48 CO -0.03 0.42 -0.06 0.40 0.37 0.00 0.00 175.52 176.62 3hhh h ILE 49 N 0.91 1.28 -0.77 3.11 2.04 -1.28 -2.94 117.51 119.86 3hhh h ILE 49 Ca 0.16 -1.06 -0.04 0.00 1.00 0.00 0.00 64.86 64.92 3hhh h ILE 49 Cb 0.58 1.47 -0.03 0.00 -0.74 0.00 0.00 36.82 38.10 3hhh h ILE 49 CO 0.03 0.33 0.34 -0.07 0.00 0.00 0.00 178.15 178.78 3hhh h LEU 50 N 0.22 1.04 -0.86 1.44 3.38 -0.99 -0.20 115.31 119.34 3hhh h LEU 50 Ca 0.06 -0.16 0.05 0.00 0.09 0.00 0.00 57.88 57.93 3hhh h LEU 50 Cb 0.52 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 40.95 3hhh h LEU 50 CO 0.02 0.91 0.54 -0.07 0.09 0.00 0.00 178.44 179.93 3hhh h LEU 51 N 1.10 0.87 -0.50 1.67 3.38 -1.44 -0.51 115.31 119.88 3hhh h LEU 51 Ca 0.26 0.01 -0.16 0.00 0.09 0.00 0.00 57.88 58.08 3hhh h LEU 51 Cb 0.17 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3hhh h LEU 51 CO -0.03 0.58 -0.47 -0.09 0.09 0.00 0.00 178.44 178.51 3hhh h ARG 52 N 1.02 0.69 -0.55 1.13 2.43 -1.18 -1.08 114.38 116.84 3hhh h ARG 52 Ca 0.36 -0.40 -0.10 0.00 -0.81 0.00 0.00 59.98 59.03 3hhh h ARG 52 Cb 0.10 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.66 3hhh h ARG 52 CO -0.15 1.01 -0.07 -0.07 -1.51 0.00 0.00 179.97 179.18 3hhh h LEU 53 N 0.55 0.99 0.29 3.80 3.38 -0.71 -1.88 115.31 121.73 3hhh h LEU 53 Ca 0.03 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.68 3hhh h LEU 53 Cb 1.03 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.51 3hhh h LEU 53 CO 0.10 1.08 -0.14 -0.33 0.09 0.00 0.00 178.44 179.24 3hhh h GLU 54 N 0.90 -0.38 -0.94 1.13 5.08 -1.03 -0.33 114.58 119.02 3hhh h GLU 54 Ca 0.15 0.03 0.11 0.00 -1.00 0.00 0.00 59.36 58.65 3hhh h GLU 54 Cb 0.62 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.88 3hhh h GLU 54 CO 0.04 -0.23 0.57 -0.22 -1.00 0.00 0.00 179.01 178.17 3hhh h LYS 55 N -0.42 0.89 -0.00 2.33 3.64 -1.08 0.22 116.57 122.14 3hhh h LYS 55 Ca -0.04 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.29 3hhh h LYS 55 Cb 0.32 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 3hhh h LYS 55 CO 0.07 0.59 -0.02 0.09 -2.27 0.00 0.00 179.45 177.90 3hhh n ASN 56 N -4.67 0.47 -1.61 4.20 3.02 -0.72 -4.93 115.26 111.03 3hhh n ASN 56 Ca 0.17 -1.02 -0.15 0.00 -0.03 0.00 0.00 54.58 53.55 3hhh n ASN 56 Cb 0.33 -0.03 -0.02 0.00 -0.61 0.00 0.00 39.78 39.46 3hhh n ASN 56 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3hhh n GLN 57 N -0.70 -1.17 0.08 3.52 6.02 0.76 -4.88 117.38 121.02 3hhh n GLN 57 Ca 0.21 0.77 0.12 0.00 -0.01 0.00 0.00 57.00 58.09 3hhh n GLN 57 Cb 0.21 -5.07 0.23 0.00 1.02 0.00 0.00 30.24 26.62 3hhh n GLN 57 CO 0.00 0.00 0.00 -1.49 -1.01 0.00 0.00 177.06 174.56 3hhh h TRP 58 N 0.00 0.00 -3.98 1.08 6.55 -1.32 -3.41 115.95 114.87 3hhh h TRP 58 Ca -0.35 0.00 -0.20 0.00 0.95 0.00 0.00 58.89 59.30 3hhh h TRP 58 Cb 1.21 0.00 -0.21 0.00 -0.86 0.00 0.00 29.16 29.31 3hhh h TRP 58 CO 0.40 0.00 -0.71 0.14 -1.05 0.00 0.00 178.44 177.22 3hhh s VAL 59 N -3.16 0.23 0.09 1.49 -7.23 -1.16 -1.85 120.40 108.82 3hhh s VAL 59 Ca 0.07 -0.98 0.07 0.00 -1.81 0.00 0.00 61.98 59.33 3hhh s VAL 59 Cb 0.12 -0.39 -0.04 0.00 0.56 0.00 0.00 36.38 36.64 3hhh s VAL 59 CO 0.69 -0.48 -0.13 0.27 -0.31 0.00 0.00 175.10 175.14 3hhh s ILE 60 N -1.50 3.18 0.13 -0.62 -4.36 -0.62 -4.36 121.20 113.05 3hhh s ILE 60 Ca -0.14 -1.29 0.09 0.00 -0.26 0.00 0.00 60.65 59.05 3hhh s ILE 60 Cb -0.10 -2.46 -0.04 0.00 1.25 0.00 0.00 42.46 41.12 3hhh s ILE 60 CO -0.01 0.15 -0.23 0.00 0.24 0.00 0.00 174.94 175.10 3hhh s ALA 61 N -1.15 2.08 -0.05 2.27 0.00 -1.26 -1.40 121.76 122.25 3hhh s ALA 61 Ca 0.19 -1.39 -0.06 0.00 0.00 0.00 0.00 51.96 50.70 3hhh s ALA 61 Cb -0.11 -0.28 0.01 0.00 0.00 0.00 0.00 23.12 22.74 3hhh s ALA 61 CO 0.11 0.40 0.16 -2.00 0.00 0.00 0.00 175.76 174.44 3hhh s GLU 62 N -2.17 0.23 -0.11 0.00 2.12 0.58 -4.95 118.70 114.40 3hhh s GLU 62 Ca 0.12 0.15 -0.30 0.00 0.36 0.00 0.00 54.97 55.30 3hhh s GLU 62 Cb -0.09 0.11 -0.01 0.00 0.26 0.00 0.00 34.13 34.39 3hhh s GLU 62 CO 0.06 -0.03 1.02 0.15 -0.54 0.00 0.00 175.26 175.91 3hhh s LYS 63 N -0.10 4.41 0.15 4.30 -0.14 -1.26 0.23 119.74 127.33 3hhh s LYS 63 Ca -0.02 1.40 -0.08 0.00 -1.36 0.00 0.00 55.97 55.92 3hhh s LYS 63 Cb -0.02 -3.55 -0.01 0.00 -1.68 0.00 0.00 37.83 32.57 3hhh s LYS 63 CO 0.00 -0.34 0.23 0.15 -0.76 0.00 0.00 175.35 174.64 3hhh s LYS 64 N 2.10 1.07 0.66 1.68 1.02 0.68 -4.94 119.74 122.01 3hhh s LYS 64 Ca 0.48 -1.18 -0.14 0.00 0.02 0.00 0.00 55.97 55.16 3hhh s LYS 64 Cb -0.18 0.35 -0.00 0.00 -0.52 0.00 0.00 37.83 37.47 3hhh s LYS 64 CO 0.17 -0.37 1.07 -2.14 -0.92 0.00 0.00 175.35 173.16 3hhh s PRO 65 N -3.96 2.96 0.11 -1.68 0.02 -1.26 0.66 135.00 131.85 3hhh s PRO 65 Ca 0.16 1.18 0.05 0.00 0.02 0.00 0.00 61.00 62.41 3hhh s PRO 65 Cb 0.04 -1.98 -0.04 0.00 0.02 0.00 0.00 34.50 32.54 3hhh s PRO 65 CO -0.01 -1.09 -0.12 -1.54 -0.33 0.00 0.00 177.00 173.90 3hhh s SER 66 N -3.06 1.72 -0.22 2.53 1.04 -1.26 -4.80 113.70 109.66 3hhh s SER 66 Ca 0.63 -0.80 -0.04 0.00 0.48 0.00 0.00 55.95 56.22 3hhh s SER 66 Cb -0.17 -0.03 -0.12 0.00 0.10 0.00 0.00 66.02 65.80 3hhh s SER 66 CO 0.45 -0.20 2.17 -0.62 0.98 0.00 0.00 173.24 176.02 3hhh n GLU 67 N 0.58 1.32 0.00 4.02 1.02 -1.26 -5.07 120.64 121.24 3hhh n GLU 67 Ca -0.16 -0.76 0.00 0.00 -0.02 0.00 0.00 57.16 56.22 3hhh n GLU 67 Cb 0.57 -1.94 0.00 0.00 -0.02 0.00 0.00 31.44 30.06 3hhh n GLU 67 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3hhh n PRO 70 N 3.10 0.00 0.00 3.49 -0.02 -1.26 -5.33 135.00 134.98 3hhh n PRO 70 Ca 0.28 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.76 3hhh n PRO 70 Cb 0.41 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.89 3hhh n PRO 70 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3hhh n ARG 72 N 12.59 0.00 -3.09 -0.52 5.12 0.21 -4.48 116.66 126.49 3hhh n ARG 72 Ca 0.00 0.00 -0.43 0.00 -1.93 0.00 0.00 57.85 55.49 3hhh n ARG 72 Cb 0.00 0.00 -0.06 0.00 -1.16 0.00 0.00 32.46 31.24 3hhh n ARG 72 CO 0.00 0.00 0.00 0.21 -1.93 0.00 0.00 177.63 175.91 3hhh s LYS 73 N -2.00 3.20 -0.15 5.56 2.20 -1.26 -0.23 119.74 127.06 3hhh s LYS 73 Ca 0.00 -0.65 -0.10 0.00 -0.36 0.00 0.00 55.97 54.86 3hhh s LYS 73 Cb 0.00 -4.05 -0.05 0.00 -1.51 0.00 0.00 37.83 32.22 3hhh s LYS 73 CO 0.00 -1.22 0.18 -0.06 -0.36 0.00 0.00 175.35 173.90 3hhh s PHE 74 N 2.91 3.51 -0.08 4.03 0.08 0.14 -4.33 117.98 124.25 3hhh s PHE 74 Ca 0.20 0.50 -0.00 0.00 0.12 0.00 0.00 56.93 57.75 3hhh s PHE 74 Cb -0.17 -2.12 -0.03 0.00 -0.57 0.00 0.00 43.02 40.13 3hhh s PHE 74 CO 0.15 0.47 -0.06 0.71 -0.10 0.00 0.00 175.22 176.40 3hhh s TYR 75 N -0.24 2.98 0.16 0.36 2.02 -0.71 -0.31 117.35 121.60 3hhh s TYR 75 Ca 0.13 0.01 0.10 0.00 -0.37 0.00 0.00 57.07 56.94 3hhh s TYR 75 Cb -0.12 -1.75 -0.04 0.00 -0.40 0.00 0.00 41.96 39.65 3hhh s TYR 75 CO 0.02 0.31 -0.22 1.03 -1.57 0.00 0.00 175.55 175.13 3hhh s ARG 76 N -0.69 1.34 0.42 -0.62 0.52 -0.49 -3.72 118.95 115.71 3hhh s ARG 76 Ca 0.11 -1.40 -0.24 0.00 -0.52 0.00 0.00 55.73 53.68 3hhh s ARG 76 Cb -0.11 -1.58 -0.08 0.00 0.52 0.00 0.00 34.95 33.69 3hhh s ARG 76 CO 0.02 0.34 1.13 -0.51 0.02 0.00 0.00 175.30 176.30 3hhh s LEU 77 N -2.46 4.10 0.73 2.53 1.43 -1.26 -1.59 118.68 122.16 3hhh s LEU 77 Ca 0.15 2.23 -0.04 0.00 -1.03 0.00 0.00 54.13 55.45 3hhh s LEU 77 Cb -0.08 -4.16 0.12 0.00 0.03 0.00 0.00 46.19 42.10 3hhh s LEU 77 CO 0.07 -0.72 1.02 0.42 0.23 0.00 0.00 176.35 177.37 3hhh s THR 78 N -1.55 2.20 0.22 5.49 -4.23 -0.77 -4.79 115.64 112.22 3hhh s THR 78 Ca 0.60 -0.47 -0.01 0.00 -1.18 0.00 0.00 61.69 60.63 3hhh s THR 78 Cb -0.27 -2.73 -0.02 0.00 1.34 0.00 0.00 72.50 70.81 3hhh s THR 78 CO 0.33 0.00 1.56 0.77 -0.54 0.00 0.00 174.62 176.74 3hhh h SER 79 N -0.62 0.55 -0.34 3.99 4.64 -1.89 0.86 113.55 120.73 3hhh h SER 79 Ca -0.39 -0.27 -0.08 0.00 -0.47 0.00 0.00 61.79 60.57 3hhh h SER 79 Cb 1.27 -0.16 -0.02 0.00 -0.31 0.00 0.00 62.40 63.19 3hhh h SER 79 CO 0.44 0.95 -0.08 0.77 -0.87 0.00 0.00 176.83 178.04 3hhh h SER 80 N 0.40 0.73 -0.17 4.97 4.64 -1.90 -1.65 113.55 120.57 3hhh h SER 80 Ca 0.02 -0.20 -0.06 0.00 -0.47 0.00 0.00 61.79 61.07 3hhh h SER 80 Cb 0.99 -0.20 -0.02 0.00 -0.31 0.00 0.00 62.40 62.87 3hhh h SER 80 CO 0.09 0.85 -0.08 1.23 -0.87 0.00 0.00 176.83 178.04 3hhh h GLY 81 N 0.97 0.55 1.11 -0.77 0.00 -1.58 -1.57 103.07 101.77 3hhh h GLY 81 Ca 0.12 -0.36 -0.10 0.00 0.00 0.00 0.00 47.33 46.99 3hhh h GLY 81 CO 0.03 0.33 -0.01 -2.09 0.00 0.00 0.00 176.54 174.81 3hhh h GLU 82 N 0.48 1.07 -0.37 4.80 4.57 -0.29 -1.60 114.58 123.24 3hhh h GLU 82 Ca 0.09 -0.34 -0.08 0.00 -1.18 0.00 0.00 59.36 57.85 3hhh h GLU 82 Cb 0.44 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.92 3hhh h GLU 82 CO 0.02 1.04 -0.11 0.00 -1.18 0.00 0.00 179.01 178.78 3hhh h ALA 83 N 1.00 1.12 0.10 2.92 0.00 -1.06 -1.95 119.26 121.39 3hhh h ALA 83 Ca 0.17 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 3hhh h ALA 83 Cb 0.57 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.20 3hhh h ALA 83 CO 0.03 0.55 -0.05 0.93 0.00 0.00 0.00 179.25 180.72 3hhh h GLU 84 N 0.59 -0.13 -0.45 0.00 4.39 -0.91 0.16 114.58 118.23 3hhh h GLU 84 Ca 0.10 0.01 0.09 0.00 0.34 0.00 0.00 59.36 59.90 3hhh h GLU 84 Cb 0.54 0.03 -0.07 0.00 -0.10 0.00 0.00 28.75 29.15 3hhh h GLU 84 CO 0.03 0.07 -0.00 1.25 -1.16 0.00 0.00 179.01 179.20 3hhh h LEU 85 N -0.31 -0.19 -0.86 1.33 5.85 -1.26 0.17 115.31 120.03 3hhh h LEU 85 Ca -0.01 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.81 3hhh h LEU 85 Cb 0.26 0.19 -0.04 0.00 0.37 0.00 0.00 40.66 41.44 3hhh h LEU 85 CO 0.02 -0.06 0.54 0.00 -0.34 0.00 0.00 178.44 178.61 3hhh h ALA 86 N 1.40 1.10 -0.40 1.25 0.00 -1.15 -1.77 119.26 119.68 3hhh h ALA 86 Ca 0.23 -0.08 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 3hhh h ALA 86 Cb 0.33 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3hhh h ALA 86 CO -0.38 0.53 -0.12 0.22 0.00 0.00 0.00 179.25 179.50 3hhh h ASP 87 N 1.18 0.72 -0.45 0.00 3.58 0.13 -2.78 116.42 118.79 3hhh h ASP 87 Ca 0.31 -0.21 -0.02 0.00 0.42 0.00 0.00 57.03 57.53 3hhh h ASP 87 Cb -0.09 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 40.75 3hhh h ASP 87 CO -0.06 0.86 0.22 0.15 -2.88 0.00 0.00 179.24 177.53 3hhh h PHE 88 N 0.66 0.65 -0.64 0.28 3.57 0.00 -2.14 116.94 119.32 3hhh h PHE 88 Ca 0.11 -0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.54 3hhh h PHE 88 Cb 0.59 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.10 3hhh h PHE 88 CO 0.03 0.53 0.24 -1.49 -2.23 0.00 0.00 178.31 175.39 3hhh h TRP 89 N 0.59 0.99 -0.11 0.41 -0.00 -1.27 0.11 115.95 116.68 3hhh h TRP 89 Ca 0.16 -0.08 0.04 0.00 -0.00 0.00 0.00 58.89 59.00 3hhh h TRP 89 Cb 0.12 -0.29 -0.04 0.00 -0.00 0.00 0.00 29.16 28.95 3hhh h TRP 89 CO -0.01 0.79 -0.12 0.37 -0.00 0.00 0.00 178.44 179.47 3hhh h GLN 90 N 0.91 -0.15 -0.34 0.49 4.15 -1.37 -0.11 115.11 118.70 3hhh h GLN 90 Ca 0.21 0.01 -0.16 0.00 0.77 0.00 0.00 58.65 59.48 3hhh h GLN 90 Cb 0.23 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 27.95 3hhh h GLN 90 CO -0.01 -0.10 -0.43 0.00 -1.93 0.00 0.00 178.83 176.36 3hhh h ARG 91 N -0.15 0.86 -0.17 1.69 3.08 -1.21 -2.71 114.38 115.77 3hhh h ARG 91 Ca 0.08 -0.48 -0.00 0.00 0.07 0.00 0.00 59.98 59.65 3hhh h ARG 91 Cb 0.27 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 3hhh h ARG 91 CO -0.20 1.12 0.10 2.35 -1.07 0.00 0.00 179.97 182.27 3hhh h TRP 92 N 0.69 0.22 -0.59 3.04 2.91 -0.67 0.16 115.95 121.72 3hhh h TRP 92 Ca 0.05 -0.00 0.11 0.00 1.13 0.00 0.00 58.89 60.17 3hhh h TRP 92 Cb 1.02 -0.07 -0.08 0.00 -0.51 0.00 0.00 29.16 29.51 3hhh h TRP 92 CO 0.06 0.18 0.14 1.15 -1.03 0.00 0.00 178.44 178.95 3hhh h THR 93 N 0.20 0.67 -0.25 2.65 2.02 -0.99 -0.96 112.91 116.25 3hhh h THR 93 Ca 0.06 -0.10 -0.02 0.00 0.77 0.00 0.00 66.41 67.12 3hhh h THR 93 Cb 0.02 0.36 -0.01 0.00 -1.74 0.00 0.00 68.15 66.79 3hhh h THR 93 CO -0.01 0.05 0.07 0.25 0.37 0.00 0.00 175.52 176.25 3hhh h LEU 94 N 0.28 0.37 -0.46 2.58 5.85 -1.19 -2.25 115.31 120.50 3hhh h LEU 94 Ca 0.31 -0.22 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 3hhh h LEU 94 Cb 0.44 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 3hhh h LEU 94 CO -0.38 0.49 0.24 0.25 -0.34 0.00 0.00 178.44 178.71 3hhh h LEU 95 N 0.23 0.58 -0.28 2.25 5.85 -0.01 -1.99 115.31 121.95 3hhh h LEU 95 Ca 0.08 -0.10 -0.15 0.00 0.84 0.00 0.00 57.88 58.54 3hhh h LEU 95 Cb 0.26 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 3hhh h LEU 95 CO -0.00 0.52 -0.73 0.77 -0.34 0.00 0.00 178.44 178.66 3hhh h SER 96 N 0.60 0.00 -0.30 1.25 4.64 -1.24 0.06 113.55 118.57 3hhh h SER 96 Ca 0.16 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.50 3hhh h SER 96 Cb 0.07 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.14 3hhh h SER 96 CO -0.02 0.73 0.15 0.50 -0.87 0.00 0.00 176.83 177.31 3hhh h LYS 97 N 0.00 0.31 -0.32 4.77 3.64 -1.25 0.13 116.57 123.84 3hhh h LYS 97 Ca -0.01 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 59.20 3hhh h LYS 97 Cb 1.43 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 33.18 3hhh h LYS 97 CO 0.09 0.20 -0.43 1.96 -2.27 0.00 0.00 179.45 179.01 3hhh h GLN 98 N 0.32 0.81 -0.21 1.90 4.20 -1.17 -2.04 115.11 118.92 3hhh h GLN 98 Ca 0.12 -0.44 -0.10 0.00 0.06 0.00 0.00 58.65 58.29 3hhh h GLN 98 Cb 0.03 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 27.83 3hhh h GLN 98 CO -0.08 1.07 -0.26 0.28 -0.67 0.00 0.00 178.83 179.17 3hhh h VAL 99 N 0.65 1.33 -0.76 -0.54 2.07 -0.92 -3.11 116.25 114.97 3hhh h VAL 99 Ca 0.05 -1.46 -0.00 0.00 0.82 0.00 0.00 66.70 66.10 3hhh h VAL 99 Cb 1.00 1.79 -0.04 0.00 -1.52 0.00 0.00 31.29 32.52 3hhh h VAL 99 CO 0.10 0.45 0.46 0.78 0.02 0.00 0.00 177.57 179.37 3hhh h ASN 100 N 0.22 0.91 0.00 0.57 2.35 -1.01 -2.81 115.58 115.81 3hhh h ASN 100 Ca 0.03 -0.05 0.00 0.00 -0.55 0.00 0.00 56.30 55.73 3hhh h ASN 100 Cb 0.83 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.97 3hhh h ASN 100 CO 0.06 0.69 0.00 1.17 -1.65 0.00 0.00 177.43 177.71 3hhh n LYS 101 N -4.39 0.17 0.00 0.81 4.81 -0.77 -2.43 118.16 116.37 3hhh n LYS 101 Ca 0.08 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.52 3hhh n LYS 101 Cb 0.06 -1.41 0.00 0.00 0.02 0.00 0.00 35.03 33.70 3hhh n LYS 101 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 3hhh n LYS 103 N 0.91 0.00 -0.19 1.64 4.81 -1.06 -0.81 118.16 123.47 3hhh n LYS 103 Ca 0.00 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.37 3hhh n LYS 103 Cb 0.08 0.00 0.02 0.00 0.02 0.00 0.00 35.03 35.16 3hhh n LYS 103 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 3hhh h LYS 104 N 0.00 0.72 0.00 1.64 3.64 -1.79 -3.55 116.57 117.23 3hhh h LYS 104 Ca 0.00 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 3hhh h LYS 104 Cb 0.00 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 31.66 3hhh h LYS 104 CO 0.00 0.50 0.00 -1.71 -2.27 0.00 0.00 179.45 175.97