#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pfh s PHE 2 N 0.00 1.74 -0.05 1.12 5.36 -0.90 -5.02 117.98 120.23 1pfh s PHE 2 Ca 0.00 -0.65 0.05 0.00 -0.96 0.00 0.00 56.93 55.37 1pfh s PHE 2 Cb 0.00 -1.23 -0.01 0.00 -0.34 0.00 0.00 43.02 41.45 1pfh s PHE 2 CO 0.00 -0.30 -0.20 -0.65 -1.46 0.00 0.00 175.22 172.61 1pfh s GLN 3 N 0.54 2.03 -0.18 10.12 1.11 -1.26 -1.29 119.66 130.72 1pfh s GLN 3 Ca -0.15 -0.71 0.01 0.00 0.01 0.00 0.00 55.36 54.52 1pfh s GLN 3 Cb -0.16 -1.75 0.03 0.00 -1.01 0.00 0.00 33.01 30.12 1pfh s GLN 3 CO 0.05 0.29 -0.12 -0.65 0.01 0.00 0.00 175.29 174.87 1pfh s GLN 4 N -0.04 2.21 -0.70 2.91 -0.21 -0.64 -5.00 119.66 118.19 1pfh s GLN 4 Ca -0.03 -0.75 -0.21 0.00 0.02 0.00 0.00 55.36 54.38 1pfh s GLN 4 Cb -0.12 -2.33 0.09 0.00 1.00 0.00 0.00 33.01 31.65 1pfh s GLN 4 CO 0.03 -0.35 0.94 -2.00 -2.12 0.00 0.00 175.29 171.79 1pfh s GLU 5 N 1.41 3.20 0.23 2.91 2.12 -1.26 -0.93 118.70 126.38 1pfh s GLU 5 Ca 0.01 -1.12 0.09 0.00 0.36 0.00 0.00 54.97 54.31 1pfh s GLU 5 Cb -0.15 -4.37 -0.04 0.00 0.26 0.00 0.00 34.13 29.82 1pfh s GLU 5 CO -0.09 -1.75 -0.03 0.14 -0.54 0.00 0.00 175.26 172.98 1pfh s VAL 6 N 3.50 3.41 -0.10 3.70 -7.23 -0.45 -4.93 120.40 118.30 1pfh s VAL 6 Ca 0.22 -1.79 -0.03 0.00 -1.81 0.00 0.00 61.98 58.56 1pfh s VAL 6 Cb -0.16 -2.77 -0.03 0.00 0.56 0.00 0.00 36.38 33.97 1pfh s VAL 6 CO 0.05 -0.27 0.04 0.42 -0.31 0.00 0.00 175.10 175.03 1pfh s THR 7 N -2.10 4.62 -0.40 5.32 -4.23 -1.26 -0.32 115.64 117.27 1pfh s THR 7 Ca 0.29 -0.13 -0.08 0.00 -1.18 0.00 0.00 61.69 60.59 1pfh s THR 7 Cb -0.07 -2.97 0.07 0.00 1.34 0.00 0.00 72.50 70.87 1pfh s THR 7 CO 0.18 0.60 0.22 -0.63 -0.54 0.00 0.00 174.62 174.45 1pfh s ILE 8 N -0.84 4.04 -0.37 2.99 1.01 -0.29 -4.97 121.20 122.78 1pfh s ILE 8 Ca 0.13 -1.38 0.10 0.00 0.00 0.00 0.00 60.65 59.49 1pfh s ILE 8 Cb -0.12 -3.45 0.45 0.00 0.01 0.00 0.00 42.46 39.35 1pfh s ILE 8 CO 0.03 -0.44 1.09 0.35 0.00 0.00 0.00 174.94 175.97 1pfh n THR 9 N 4.86 2.01 -5.09 2.92 -2.24 -1.26 -0.26 114.28 115.22 1pfh n THR 9 Ca -0.10 -4.21 -0.32 0.00 -2.27 0.00 0.00 64.05 57.15 1pfh n THR 9 Cb 0.43 -0.60 -0.15 0.00 -2.10 0.00 0.00 70.33 67.92 1pfh n THR 9 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pfh s ALA 10 N -3.49 2.42 0.12 6.98 0.00 -1.26 -4.90 121.76 121.62 1pfh s ALA 10 Ca 0.42 -1.04 -0.14 0.00 0.00 0.00 0.00 51.96 51.20 1pfh s ALA 10 Cb 0.41 -0.78 0.06 0.00 0.00 0.00 0.00 23.12 22.81 1pfh s ALA 10 CO -0.08 0.53 0.93 -2.30 0.00 0.00 0.00 175.76 174.84 1pfh n PRO 11 N 2.43 -0.20 -0.04 0.00 -0.02 -1.26 -2.49 135.00 133.42 1pfh n PRO 11 Ca -0.17 0.92 -0.06 0.00 -2.02 0.00 0.00 63.50 62.18 1pfh n PRO 11 Cb 0.52 -1.36 -0.04 0.00 -0.02 0.00 0.00 33.50 32.60 1pfh n PRO 11 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1pfh n ASN 12 N -4.82 3.34 0.00 2.55 0.23 -1.26 -4.16 115.26 111.14 1pfh n ASN 12 Ca 0.04 -0.04 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1pfh n ASN 12 Cb 0.20 -0.04 0.00 0.00 -2.08 0.00 0.00 39.78 37.86 1pfh n ASN 12 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pfh n GLY 13 N 3.04 2.10 0.00 4.83 0.00 -1.12 -4.16 105.19 109.88 1pfh n GLY 13 Ca -0.15 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.76 1pfh n GLY 13 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1pfh n LEU 14 N 0.00 0.00 -0.30 0.99 4.32 -1.05 -4.87 117.00 116.08 1pfh n LEU 14 Ca 0.00 0.00 0.14 0.00 -0.02 0.00 0.00 56.01 56.13 1pfh n LEU 14 Cb 0.00 0.00 0.30 0.00 -1.62 0.00 0.00 43.42 42.10 1pfh n LEU 14 CO 0.00 0.00 0.93 0.71 -1.22 0.00 0.00 177.39 177.81 1pfh h THR 16 N 0.00 0.26 0.09 -5.08 1.35 -1.91 0.05 112.91 107.68 1pfh h THR 16 Ca 0.00 -0.06 -0.36 0.00 -0.55 0.00 0.00 66.41 65.44 1pfh h THR 16 Cb 0.00 0.07 -0.03 0.00 -1.73 0.00 0.00 68.15 66.47 1pfh h THR 16 CO 0.00 0.03 -2.07 0.54 -0.25 0.00 0.00 175.52 173.78 1pfh n ARG 17 N -5.26 0.73 -0.28 4.72 1.74 -1.26 -2.23 116.66 114.81 1pfh n ARG 17 Ca 0.22 0.24 -0.03 0.00 -0.77 0.00 0.00 57.85 57.51 1pfh n ARG 17 Cb 0.72 -1.68 0.12 0.00 -1.02 0.00 0.00 32.46 30.61 1pfh n ARG 17 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 1pfh h PRO 18 N 0.05 1.15 -0.90 5.56 0.11 -1.89 -2.90 132.00 133.18 1pfh h PRO 18 Ca -0.44 -0.15 0.21 0.00 0.11 0.00 0.00 66.00 65.72 1pfh h PRO 18 Cb 2.02 -0.22 -0.07 0.00 0.11 0.00 0.00 31.00 32.84 1pfh h PRO 18 CO 0.06 0.87 0.60 0.00 -0.21 0.00 0.00 178.00 179.32 1pfh h ALA 19 N 1.30 2.23 -0.83 -0.75 0.00 -1.07 -2.59 119.26 117.55 1pfh h ALA 19 Ca 0.28 0.02 0.15 0.00 0.00 0.00 0.00 54.91 55.36 1pfh h ALA 19 Cb 0.08 -0.02 -0.09 0.00 0.00 0.00 0.00 17.79 17.76 1pfh h ALA 19 CO -0.04 -0.52 0.42 0.00 0.00 0.00 0.00 179.25 179.11 1pfh h ALA 20 N 1.61 1.24 -0.21 0.00 0.00 -1.23 -1.61 119.26 119.06 1pfh h ALA 20 Ca 0.47 0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.53 1pfh h ALA 20 Cb 1.20 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.93 1pfh h ALA 20 CO -0.17 -0.11 -0.23 1.96 0.00 0.00 0.00 179.25 180.70 1pfh h GLN 21 N 0.59 -0.24 -0.03 0.00 7.50 -1.62 0.87 115.11 122.19 1pfh h GLN 21 Ca 0.45 0.02 0.03 0.00 0.50 0.00 0.00 58.65 59.65 1pfh h GLN 21 Cb 0.65 0.05 -0.04 0.00 0.05 0.00 0.00 27.48 28.20 1pfh h GLN 21 CO -0.37 -0.16 -0.18 0.35 -1.50 0.00 0.00 178.83 176.98 1pfh h PHE 22 N -0.25 -0.46 -0.32 2.96 3.04 -1.49 -2.46 116.94 117.97 1pfh h PHE 22 Ca 0.13 0.02 -0.16 0.00 3.98 0.00 0.00 57.97 61.93 1pfh h PHE 22 Cb 0.44 0.21 -0.00 0.00 2.56 0.00 0.00 35.95 39.15 1pfh h PHE 22 CO -0.37 -0.25 -0.45 0.28 -2.02 0.00 0.00 178.31 175.50 1pfh h VAL 23 N -0.27 1.28 -0.14 1.41 2.07 -0.99 -0.02 116.25 119.59 1pfh h VAL 23 Ca 0.07 -1.63 -0.07 0.00 0.82 0.00 0.00 66.70 65.89 1pfh h VAL 23 Cb 0.36 1.51 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 1pfh h VAL 23 CO -0.19 0.53 -0.21 0.07 0.02 0.00 0.00 177.57 177.79 1pfh h LYS 24 N 0.67 0.24 -0.02 1.57 5.09 -0.73 0.78 116.57 124.16 1pfh h LYS 24 Ca 0.04 -0.07 -0.01 0.00 0.09 0.00 0.00 60.65 60.70 1pfh h LYS 24 Cb 1.03 -0.02 0.00 0.00 0.10 0.00 0.00 32.23 33.34 1pfh h LYS 24 CO 0.10 0.44 -0.03 1.49 -2.09 0.00 0.00 179.45 179.37 1pfh h GLU 25 N 0.22 0.05 -0.54 0.07 4.57 -1.17 -3.22 114.58 114.56 1pfh h GLU 25 Ca 0.04 -0.03 0.07 0.00 -1.18 0.00 0.00 59.36 58.26 1pfh h GLU 25 Cb 0.50 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 29.04 1pfh h GLU 25 CO 0.03 0.60 0.22 0.00 -1.18 0.00 0.00 179.01 178.69 1pfh h ALA 26 N 0.45 0.68 0.00 2.92 0.00 -0.80 0.34 119.26 122.85 1pfh h ALA 26 Ca 0.00 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1pfh h ALA 26 Cb 0.60 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1pfh h ALA 26 CO 0.01 -0.17 -0.02 -0.22 0.00 0.00 0.00 179.25 178.86 1pfh h LYS 27 N 0.42 0.00 0.00 0.00 3.64 -0.73 -2.36 116.57 117.54 1pfh h LYS 27 Ca 0.26 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.55 1pfh h LYS 27 Cb 0.26 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 1pfh h LYS 27 CO -0.24 0.02 -0.42 0.78 -2.27 0.00 0.00 179.45 177.32 1pfh h GLY 28 N 0.14 0.00 -3.86 5.01 0.00 -0.93 -3.46 103.07 99.97 1pfh h GLY 28 Ca -0.00 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 46.82 1pfh h GLY 28 CO 0.00 0.00 0.50 -1.36 0.00 0.00 0.00 176.54 175.68 1pfh s PHE 29 N -3.32 3.52 0.32 5.60 0.08 -0.89 -4.97 117.98 118.32 1pfh s PHE 29 Ca 0.02 1.65 0.01 0.00 0.12 0.00 0.00 56.93 58.72 1pfh s PHE 29 Cb 0.09 -3.33 0.55 0.00 -0.57 0.00 0.00 43.02 39.76 1pfh s PHE 29 CO 0.71 -0.73 1.96 1.79 -0.10 0.00 0.00 175.22 178.85 1pfh h THR 30 N 3.18 1.13 -3.95 0.64 1.35 -1.88 -3.43 112.91 109.94 1pfh h THR 30 Ca -0.47 -0.34 -0.53 0.00 -0.55 0.00 0.00 66.41 64.52 1pfh h THR 30 Cb 1.21 0.06 0.10 0.00 -1.73 0.00 0.00 68.15 67.79 1pfh h THR 30 CO 0.68 0.18 0.68 -0.44 -0.25 0.00 0.00 175.52 176.36 1pfh s SER 31 N -6.24 6.21 -0.38 5.36 0.01 -1.26 -4.96 113.70 112.44 1pfh s SER 31 Ca -0.11 2.83 -0.24 0.00 1.31 0.00 0.00 55.95 59.74 1pfh s SER 31 Cb 0.19 -2.65 0.01 0.00 0.21 0.00 0.00 66.02 63.78 1pfh s SER 31 CO 0.79 -0.94 0.81 -0.70 0.41 0.00 0.00 173.24 173.61 1pfh s GLU 32 N -2.24 3.72 -0.45 12.44 2.12 -0.17 -4.87 118.70 129.25 1pfh s GLU 32 Ca 0.57 0.31 -0.09 0.00 0.36 0.00 0.00 54.97 56.11 1pfh s GLU 32 Cb -0.42 -3.82 0.11 0.00 0.26 0.00 0.00 34.13 30.25 1pfh s GLU 32 CO 0.55 -0.91 0.31 0.42 -0.54 0.00 0.00 175.26 175.09 1pfh s ILE 33 N 3.20 4.18 0.04 -3.70 1.01 -1.26 -0.83 121.20 123.84 1pfh s ILE 33 Ca 0.32 -1.67 -0.23 0.00 0.00 0.00 0.00 60.65 59.07 1pfh s ILE 33 Cb -0.13 -3.70 -0.06 0.00 0.01 0.00 0.00 42.46 38.59 1pfh s ILE 33 CO 0.18 -0.69 0.70 0.42 0.00 0.00 0.00 174.94 175.55 1pfh s THR 34 N 1.37 4.77 -0.34 2.92 -4.23 -0.02 -0.15 115.64 119.96 1pfh s THR 34 Ca 0.05 1.48 0.03 0.00 -1.18 0.00 0.00 61.69 62.07 1pfh s THR 34 Cb -0.25 -4.04 0.10 0.00 1.34 0.00 0.00 72.50 69.64 1pfh s THR 34 CO 0.00 0.40 0.06 -0.69 -0.54 0.00 0.00 174.62 173.85 1pfh s VAL 35 N -0.20 2.42 -0.25 2.29 1.01 -0.39 -0.33 120.40 124.96 1pfh s VAL 35 Ca 0.35 -2.25 -0.10 0.00 0.00 0.00 0.00 61.98 59.98 1pfh s VAL 35 Cb -0.20 -2.75 -0.05 0.00 0.00 0.00 0.00 36.38 33.39 1pfh s VAL 35 CO 0.21 -0.57 0.16 -0.89 0.00 0.00 0.00 175.10 174.00 1pfh s THR 36 N 0.95 5.28 -0.06 3.92 2.01 -1.17 -2.91 115.64 123.65 1pfh s THR 36 Ca 0.09 0.15 -0.05 0.00 0.31 0.00 0.00 61.69 62.20 1pfh s THR 36 Cb -0.20 -3.47 0.02 0.00 0.01 0.00 0.00 72.50 68.87 1pfh s THR 36 CO -0.07 0.33 0.16 -0.55 -0.69 0.00 0.00 174.62 173.80 1pfh s SER 37 N 1.18 -0.16 -1.43 3.53 0.15 -0.46 -2.17 113.70 114.34 1pfh s SER 37 Ca 0.07 0.33 -0.05 0.00 0.70 0.00 0.00 55.95 57.00 1pfh s SER 37 Cb -0.14 0.31 0.01 0.00 -1.71 0.00 0.00 66.02 64.48 1pfh s SER 37 CO 0.05 -0.08 0.27 -0.46 1.20 0.00 0.00 173.24 174.23 1pfh n ASN 38 N 3.30 -0.46 0.00 5.45 0.23 -1.26 -1.68 115.26 120.83 1pfh n ASN 38 Ca -0.16 -1.17 0.00 0.00 -0.53 0.00 0.00 54.58 52.72 1pfh n ASN 38 Cb 0.57 -2.22 0.00 0.00 -2.08 0.00 0.00 39.78 36.05 1pfh n ASN 38 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pfh n GLY 39 N -2.26 1.92 3.58 4.83 0.00 -1.26 -4.93 105.19 107.06 1pfh n GLY 39 Ca -0.28 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.32 1pfh n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pfh s LYS 40 N 0.00 3.16 -0.12 1.61 1.02 -0.68 -5.00 119.74 119.74 1pfh s LYS 40 Ca 0.00 1.01 -0.20 0.00 0.02 0.00 0.00 55.97 56.80 1pfh s LYS 40 Cb 0.00 -4.22 -0.04 0.00 -0.52 0.00 0.00 37.83 33.05 1pfh s LYS 40 CO 0.00 -2.08 0.58 0.45 -0.92 0.00 0.00 175.35 173.38 1pfh s SER 41 N 6.17 6.78 -0.05 2.83 0.15 -1.26 -1.35 113.70 126.97 1pfh s SER 41 Ca 0.70 0.94 -0.02 0.00 0.70 0.00 0.00 55.95 58.27 1pfh s SER 41 Cb -0.17 -2.34 0.03 0.00 -1.71 0.00 0.00 66.02 61.83 1pfh s SER 41 CO 0.29 -0.09 0.05 0.00 1.20 0.00 0.00 173.24 174.69 1pfh s ALA 42 N 0.91 0.36 0.06 5.45 0.00 -1.14 -5.02 121.76 122.38 1pfh s ALA 42 Ca 0.30 0.10 -0.31 0.00 0.00 0.00 0.00 51.96 52.05 1pfh s ALA 42 Cb -0.16 -0.66 -0.08 0.00 0.00 0.00 0.00 23.12 22.22 1pfh s ALA 42 CO 0.13 -0.49 1.65 0.45 0.00 0.00 0.00 175.76 177.49 1pfh s SER 43 N 2.12 6.61 0.00 0.00 0.15 -1.26 -1.26 113.70 120.06 1pfh s SER 43 Ca 0.05 2.47 0.13 0.00 0.70 0.00 0.00 55.95 59.30 1pfh s SER 43 Cb -0.12 -2.56 0.72 0.00 -1.71 0.00 0.00 66.02 62.35 1pfh s SER 43 CO -0.04 -0.88 1.29 0.00 1.20 0.00 0.00 173.24 174.81 1pfh n ALA 44 N 5.64 1.86 0.27 5.45 0.00 0.79 -1.15 120.51 133.37 1pfh n ALA 44 Ca 0.16 -0.07 0.06 0.00 0.00 0.00 0.00 53.44 53.59 1pfh n ALA 44 Cb 0.41 -1.22 0.29 0.00 0.00 0.00 0.00 19.45 18.93 1pfh n ALA 44 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1pfh n LYS 45 N -1.16 0.06 -3.93 0.00 5.02 -1.26 -2.97 118.16 113.91 1pfh n LYS 45 Ca 0.08 0.42 -0.31 0.00 -2.02 0.00 0.00 58.31 56.48 1pfh n LYS 45 Cb 0.08 -1.64 -0.15 0.00 -0.02 0.00 0.00 35.03 33.29 1pfh n LYS 45 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1pfh s SER 46 N -3.40 4.18 0.26 4.39 0.15 -0.30 -4.87 113.70 114.12 1pfh s SER 46 Ca 0.03 -1.55 -0.12 0.00 0.70 0.00 0.00 55.95 55.02 1pfh s SER 46 Cb 0.06 -1.27 0.37 0.00 -1.71 0.00 0.00 66.02 63.47 1pfh s SER 46 CO 0.20 -0.30 1.56 -0.07 1.20 0.00 0.00 173.24 175.82 1pfh h LEU 47 N 7.87 -1.08 -0.16 3.45 -0.00 -1.83 -1.40 115.31 122.15 1pfh h LEU 47 Ca -0.13 0.30 0.04 0.00 -0.00 0.00 0.00 57.88 58.08 1pfh h LEU 47 Cb 1.04 0.65 -0.04 0.00 -0.00 0.00 0.00 40.66 42.32 1pfh h LEU 47 CO 0.46 -0.31 -0.09 -0.26 -0.00 0.00 0.00 178.44 178.24 1pfh h PHE 48 N -0.01 -0.21 -0.13 1.13 -1.00 -1.94 -0.52 116.94 114.26 1pfh h PHE 48 Ca 0.42 0.02 -0.02 0.00 2.81 0.00 0.00 57.97 61.20 1pfh h PHE 48 Cb 0.67 0.12 -0.00 0.00 3.61 0.00 0.00 35.95 40.35 1pfh h PHE 48 CO -0.79 -0.14 0.00 0.87 -1.61 0.00 0.00 178.31 176.65 1pfh h LYS 49 N -0.08 0.23 -0.00 1.51 1.57 -1.77 -3.20 116.57 114.83 1pfh h LYS 49 Ca 0.09 -0.07 -0.14 0.00 -1.87 0.00 0.00 60.65 58.66 1pfh h LYS 49 Cb 0.22 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1pfh h LYS 49 CO -0.21 0.46 -0.65 1.25 -0.57 0.00 0.00 179.45 179.73 1pfh h LEU 50 N -0.03 0.02 -1.87 2.94 5.85 -0.90 -2.54 115.31 118.78 1pfh h LEU 50 Ca 0.04 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.75 1pfh h LEU 50 Cb 0.35 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.38 1pfh h LEU 50 CO 0.01 0.66 0.00 1.56 -0.34 0.00 0.00 178.44 180.33 1pfh h GLN 51 N 0.01 0.00 -2.30 1.25 4.20 -1.14 -3.12 115.11 114.02 1pfh h GLN 51 Ca -0.01 0.00 -0.68 0.00 0.06 0.00 0.00 58.65 58.03 1pfh h GLN 51 Cb 1.15 0.00 -0.36 0.00 0.30 0.00 0.00 27.48 28.57 1pfh h GLN 51 CO 0.09 0.00 0.01 -2.37 -0.67 0.00 0.00 178.83 175.88 1pfh n THR 52 N -2.88 4.19 0.02 -0.54 5.66 -0.96 -4.69 114.28 115.09 1pfh n THR 52 Ca -0.01 -5.72 0.00 0.00 -3.05 0.00 0.00 64.05 55.27 1pfh n THR 52 Cb 0.19 -1.53 0.00 0.00 -1.55 0.00 0.00 70.33 67.44 1pfh n THR 52 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 175.07 171.91 1pfh n LEU 53 N -0.04 0.40 0.00 1.09 7.94 -1.18 -5.02 117.00 120.19 1pfh n LEU 53 Ca 0.36 0.07 0.00 0.00 -1.11 0.00 0.00 56.01 55.34 1pfh n LEU 53 Cb 0.34 -0.10 0.00 0.00 0.53 0.00 0.00 43.42 44.19 1pfh n LEU 53 CO 0.42 -0.61 0.00 0.61 -1.11 0.00 0.00 177.39 176.71 1pfh n GLY 54 N 3.29 1.64 2.89 -3.96 0.00 -1.26 -5.05 105.19 102.74 1pfh n GLY 54 Ca 0.00 -0.48 -0.29 0.00 0.00 0.00 0.00 46.02 45.25 1pfh n GLY 54 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pfh s LEU 55 N 0.00 4.18 0.00 0.99 1.43 -1.26 -4.90 118.68 119.12 1pfh s LEU 55 Ca 0.00 -3.20 -0.04 0.00 -1.03 0.00 0.00 54.13 49.86 1pfh s LEU 55 Cb 0.00 -1.54 0.02 0.00 0.03 0.00 0.00 46.19 44.70 1pfh s LEU 55 CO 0.00 -0.19 0.35 1.07 0.23 0.00 0.00 176.35 177.81 1pfh n THR 56 N 2.84 0.00 -1.60 5.49 5.66 -1.26 -2.53 114.28 122.87 1pfh n THR 56 Ca 0.10 -0.85 -0.42 0.00 -3.05 0.00 0.00 64.05 59.83 1pfh n THR 56 Cb 0.33 0.61 -0.03 0.00 -1.55 0.00 0.00 70.33 69.70 1pfh n THR 56 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 175.07 170.44 1pfh s GLN 57 N -2.30 3.00 0.00 1.09 0.74 -1.04 -1.99 119.66 119.16 1pfh s GLN 57 Ca 0.14 1.95 0.00 0.00 0.05 0.00 0.00 55.36 57.49 1pfh s GLN 57 Cb -0.01 -4.40 0.00 0.00 1.10 0.00 0.00 33.01 29.70 1pfh s GLN 57 CO 0.10 -2.25 0.00 0.41 -0.55 0.00 0.00 175.29 173.00 1pfh n GLY 58 N 5.80 1.41 3.64 2.59 0.00 0.63 -4.96 105.19 114.30 1pfh n GLY 58 Ca 0.31 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.90 1pfh n GLY 58 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pfh s THR 59 N -2.09 4.35 -0.26 2.61 -4.23 -0.84 -4.85 115.64 110.33 1pfh s THR 59 Ca 0.00 1.56 -0.18 0.00 -1.18 0.00 0.00 61.69 61.89 1pfh s THR 59 Cb 0.00 -4.26 -0.03 0.00 1.34 0.00 0.00 72.50 69.55 1pfh s THR 59 CO 0.00 -0.42 0.52 -0.69 -0.54 0.00 0.00 174.62 173.49 1pfh s VAL 60 N 3.88 5.07 -0.20 2.29 1.01 -1.26 -1.13 120.40 130.05 1pfh s VAL 60 Ca 0.51 0.89 0.01 0.00 0.00 0.00 0.00 61.98 63.38 1pfh s VAL 60 Cb -0.15 -3.83 0.04 0.00 0.00 0.00 0.00 36.38 32.44 1pfh s VAL 60 CO 0.18 0.08 -0.12 0.68 0.00 0.00 0.00 175.10 175.92 1pfh s VAL 61 N 2.32 1.74 -0.99 2.92 -7.23 0.56 -4.33 120.40 115.38 1pfh s VAL 61 Ca 0.21 -1.04 -0.23 0.00 -1.81 0.00 0.00 61.98 59.11 1pfh s VAL 61 Cb -0.16 -1.78 0.06 0.00 0.56 0.00 0.00 36.38 35.07 1pfh s VAL 61 CO 0.09 0.21 1.39 -0.89 -0.31 0.00 0.00 175.10 175.59 1pfh s THR 62 N 1.36 4.03 -0.62 5.32 2.01 -0.92 -1.34 115.64 125.47 1pfh s THR 62 Ca -0.01 -0.82 -0.27 0.00 0.31 0.00 0.00 61.69 60.91 1pfh s THR 62 Cb -0.16 -5.01 -0.00 0.00 0.01 0.00 0.00 72.50 67.33 1pfh s THR 62 CO -0.09 -1.87 1.66 -0.63 -0.69 0.00 0.00 174.62 173.01 1pfh s ILE 63 N 4.69 3.50 -0.33 1.82 1.01 -0.11 -3.07 121.20 128.72 1pfh s ILE 63 Ca 0.43 0.33 0.04 0.00 0.00 0.00 0.00 60.65 61.45 1pfh s ILE 63 Cb -0.01 -4.22 0.09 0.00 0.01 0.00 0.00 42.46 38.33 1pfh s ILE 63 CO -0.09 -1.14 0.03 -0.44 0.00 0.00 0.00 174.94 173.30 1pfh s SER 64 N 6.48 4.72 -0.25 3.58 0.01 0.56 -1.61 113.70 127.19 1pfh s SER 64 Ca 0.58 -2.06 -0.08 0.00 1.31 0.00 0.00 55.95 55.70 1pfh s SER 64 Cb -0.12 -1.62 -0.04 0.00 0.21 0.00 0.00 66.02 64.46 1pfh s SER 64 CO 0.21 -0.35 0.10 0.00 0.41 0.00 0.00 173.24 173.60 1pfh s ALA 65 N 0.93 3.29 -0.35 1.44 0.00 -0.42 -0.84 121.76 125.81 1pfh s ALA 65 Ca 0.08 -1.08 -0.10 0.00 0.00 0.00 0.00 51.96 50.86 1pfh s ALA 65 Cb -0.19 -2.17 0.02 0.00 0.00 0.00 0.00 23.12 20.77 1pfh s ALA 65 CO -0.08 -0.44 0.18 -2.00 0.00 0.00 0.00 175.76 173.43 1pfh s GLU 66 N 1.53 3.00 0.00 0.00 2.12 -0.01 -2.12 118.70 123.22 1pfh s GLU 66 Ca 0.06 -0.95 0.00 0.00 0.36 0.00 0.00 54.97 54.44 1pfh s GLU 66 Cb -0.15 -3.65 0.00 0.00 0.26 0.00 0.00 34.13 30.59 1pfh s GLU 66 CO 0.05 -0.59 0.00 0.41 -0.54 0.00 0.00 175.26 174.59 1pfh n GLY 67 N 4.98 -0.60 0.12 -1.50 0.00 -1.26 -1.00 105.19 105.92 1pfh n GLY 67 Ca -0.13 -1.11 -0.19 0.00 0.00 0.00 0.00 46.02 44.59 1pfh n GLY 67 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1pfh h GLU 68 N 0.00 0.31 -0.92 1.61 5.08 -1.95 -3.31 114.58 115.41 1pfh h GLU 68 Ca 0.00 -0.47 0.00 0.00 -1.00 0.00 0.00 59.36 57.89 1pfh h GLU 68 Cb 0.00 0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1pfh h GLU 68 CO 0.00 1.19 0.00 -0.40 -1.00 0.00 0.00 179.01 178.80 1pfh n ASP 69 N -4.18 1.25 -0.22 1.42 5.75 -1.26 -4.51 116.55 114.80 1pfh n ASP 69 Ca -0.13 -1.69 -0.05 0.00 -0.01 0.00 0.00 54.79 52.91 1pfh n ASP 69 Cb 0.76 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 40.43 1pfh n ASP 69 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 1pfh h GLU 70 N 0.19 -0.15 -0.11 0.11 4.11 -1.84 -0.14 114.58 116.75 1pfh h GLU 70 Ca 0.00 0.01 -0.03 0.00 0.07 0.00 0.00 59.36 59.41 1pfh h GLU 70 Cb 0.52 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.81 1pfh h GLU 70 CO 0.00 -0.10 -0.04 -0.56 0.07 0.00 0.00 179.01 178.37 1pfh h GLN 71 N -0.16 0.23 -0.08 1.06 -0.00 -1.89 -3.09 115.11 111.17 1pfh h GLN 71 Ca 0.23 -0.10 -0.00 0.00 -0.00 0.00 0.00 58.65 58.78 1pfh h GLN 71 Cb 0.56 -0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 28.03 1pfh h GLN 71 CO -0.72 0.56 0.04 0.87 -0.00 0.00 0.00 178.83 179.58 1pfh h LYS 72 N -0.11 0.12 -0.26 0.06 1.57 -1.70 -1.24 116.57 115.01 1pfh h LYS 72 Ca 0.03 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1pfh h LYS 72 Cb 0.49 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.73 1pfh h LYS 72 CO 0.01 0.21 0.01 0.00 -0.57 0.00 0.00 179.45 179.11 1pfh h ALA 73 N 0.91 0.24 0.11 3.86 0.00 -1.15 -1.08 119.26 122.15 1pfh h ALA 73 Ca 0.03 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1pfh h ALA 73 Cb 0.13 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1pfh h ALA 73 CO -0.00 -0.41 -0.05 0.28 0.00 0.00 0.00 179.25 179.07 1pfh h VAL 74 N 0.09 1.03 -0.45 0.00 2.07 -1.41 -1.40 116.25 116.18 1pfh h VAL 74 Ca 0.13 -0.54 0.08 0.00 0.82 0.00 0.00 66.70 67.19 1pfh h VAL 74 Cb 0.16 1.38 -0.07 0.00 -1.52 0.00 0.00 31.29 31.23 1pfh h VAL 74 CO -0.20 0.13 0.00 -0.08 0.02 0.00 0.00 177.57 177.44 1pfh h GLU 75 N -0.40 0.11 -0.14 1.57 4.81 -1.01 0.37 114.58 119.89 1pfh h GLU 75 Ca -0.01 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1pfh h GLU 75 Cb 0.33 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1pfh h GLU 75 CO 0.02 0.07 0.09 1.25 -0.73 0.00 0.00 179.01 179.72 1pfh h HIS 76 N 0.12 0.19 -0.44 0.92 2.76 -1.13 -1.81 115.15 115.75 1pfh h HIS 76 Ca 0.23 0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 58.31 1pfh h HIS 76 Cb 0.33 -0.06 -0.02 0.00 1.55 0.00 0.00 27.41 29.21 1pfh h HIS 76 CO -0.29 0.15 -0.08 -0.07 -1.30 0.00 0.00 177.93 176.34 1pfh h LEU 77 N 0.16 0.75 -0.04 0.26 3.38 -0.64 -0.93 115.31 118.25 1pfh h LEU 77 Ca 0.05 -0.21 0.01 0.00 0.09 0.00 0.00 57.88 57.82 1pfh h LEU 77 Cb 0.02 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 1pfh h LEU 77 CO -0.01 0.87 -0.02 0.58 0.09 0.00 0.00 178.44 179.95 1pfh h VAL 78 N 0.70 0.94 0.08 1.22 2.07 -0.79 -1.25 116.25 119.22 1pfh h VAL 78 Ca 0.12 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.67 1pfh h VAL 78 Cb 0.55 0.94 -0.04 0.00 -1.52 0.00 0.00 31.29 31.22 1pfh h VAL 78 CO 0.03 0.00 -0.33 0.11 0.02 0.00 0.00 177.57 177.40 1pfh h LYS 79 N -0.01 -0.52 -0.31 1.57 1.57 -1.07 -0.62 116.57 117.18 1pfh h LYS 79 Ca 0.02 0.04 0.07 0.00 -1.87 0.00 0.00 60.65 58.91 1pfh h LYS 79 Cb 0.04 0.12 -0.07 0.00 0.08 0.00 0.00 32.23 32.40 1pfh h LYS 79 CO -0.05 -0.34 -0.20 1.25 -0.57 0.00 0.00 179.45 179.54 1pfh h LEU 80 N -0.54 -0.66 -0.10 2.94 6.46 -1.10 -1.35 115.31 120.97 1pfh h LEU 80 Ca 0.04 0.14 0.00 0.00 -0.12 0.00 0.00 57.88 57.94 1pfh h LEU 80 Cb 0.58 0.34 -0.01 0.00 -0.73 0.00 0.00 40.66 40.84 1pfh h LEU 80 CO -0.22 -0.23 0.06 -0.03 -0.62 0.00 0.00 178.44 177.40 1pfh h MET 81 N -0.16 0.12 0.00 1.25 4.05 -1.05 -3.10 114.93 116.04 1pfh h MET 81 Ca 0.16 -0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.53 1pfh h MET 81 Cb 0.41 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.18 1pfh h MET 81 CO -0.41 0.08 -0.20 0.00 0.23 0.00 0.00 176.91 176.61 1pfh h ALA 82 N 1.04 1.33 -0.00 0.39 0.00 -0.12 -3.09 119.26 118.79 1pfh h ALA 82 Ca 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1pfh h ALA 82 Cb -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1pfh h ALA 82 CO -0.01 0.25 -0.03 0.39 0.00 0.00 0.00 179.25 179.84 1pfh n GLU 83 N -3.80 0.97 -2.82 0.00 1.02 -0.60 -4.86 120.64 110.55 1pfh n GLU 83 Ca -0.02 -0.26 -0.42 0.00 -0.02 0.00 0.00 57.16 56.44 1pfh n GLU 83 Cb 0.30 -1.49 -0.04 0.00 -0.02 0.00 0.00 31.44 30.19 1pfh n GLU 83 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1pfh s LEU 84 N -2.20 4.03 0.00 -4.62 1.43 -1.17 -5.10 118.68 111.04 1pfh s LEU 84 Ca 0.38 0.76 0.17 0.00 -1.03 0.00 0.00 54.13 54.42 1pfh s LEU 84 Cb 0.21 -3.26 0.14 0.00 0.03 0.00 0.00 46.19 43.31 1pfh s LEU 84 CO 0.40 -0.75 1.04 -0.62 0.23 0.00 0.00 176.35 176.66