#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 2.84 -0.37 1.12 5.36 0.02 -4.99 117.98 121.96 1pfh s PHE 2 Ca 0.00 -0.72 0.01 0.00 -0.96 0.00 0.00 56.93 55.26 1pfh s PHE 2 Cb 0.00 -1.89 0.12 0.00 -0.34 0.00 0.00 43.02 40.91 1pfh s PHE 2 CO 0.00 -0.28 0.17 -1.14 -1.46 0.00 0.00 175.22 172.51 1pfh s GLN 3 N 0.57 0.99 -0.33 10.12 0.74 -1.26 -0.94 119.66 129.54 1pfh s GLN 3 Ca -0.07 -1.54 -0.04 0.00 0.05 0.00 0.00 55.36 53.76 1pfh s GLN 3 Cb -0.15 -2.14 0.05 0.00 1.10 0.00 0.00 33.01 31.87 1pfh s GLN 3 CO 0.03 -1.08 0.07 -1.14 -0.55 0.00 0.00 175.29 172.62 1pfh s GLN 4 N 0.98 2.45 -0.63 1.67 0.74 -0.19 -4.94 119.66 119.73 1pfh s GLN 4 Ca 0.14 -1.31 -0.27 0.00 0.05 0.00 0.00 55.36 53.96 1pfh s GLN 4 Cb -0.21 -3.35 0.03 0.00 1.10 0.00 0.00 33.01 30.58 1pfh s GLN 4 CO -0.11 -0.71 1.19 -1.21 -0.55 0.00 0.00 175.29 173.90 1pfh s GLU 5 N 1.30 3.38 0.10 1.67 2.02 -1.26 -0.84 118.70 125.07 1pfh s GLU 5 Ca -0.02 0.01 0.10 0.00 0.02 0.00 0.00 54.97 55.08 1pfh s GLU 5 Cb -0.20 -4.08 -0.04 0.00 0.10 0.00 0.00 34.13 29.91 1pfh s GLU 5 CO -0.00 -1.81 -0.25 0.14 0.02 0.00 0.00 175.26 173.36 1pfh s VAL 6 N 5.06 2.34 -0.20 2.63 -7.23 -0.55 -4.90 120.40 117.55 1pfh s VAL 6 Ca 0.38 -1.61 -0.08 0.00 -1.81 0.00 0.00 61.98 58.86 1pfh s VAL 6 Cb -0.08 -2.01 -0.04 0.00 0.56 0.00 0.00 36.38 34.80 1pfh s VAL 6 CO 0.21 0.17 0.09 0.42 -0.31 0.00 0.00 175.10 175.68 1pfh s THR 7 N -1.01 4.94 -0.50 5.32 -4.23 -1.26 -0.33 115.64 118.57 1pfh s THR 7 Ca 0.14 0.02 -0.29 0.00 -1.18 0.00 0.00 61.69 60.39 1pfh s THR 7 Cb -0.10 -3.25 0.03 0.00 1.34 0.00 0.00 72.50 70.52 1pfh s THR 7 CO 0.06 0.43 1.18 -0.63 -0.54 0.00 0.00 174.62 175.11 1pfh s ILE 8 N 0.58 4.12 -0.68 2.99 1.01 -1.00 -4.87 121.20 123.35 1pfh s ILE 8 Ca 0.05 1.10 0.22 0.00 0.00 0.00 0.00 60.65 62.02 1pfh s ILE 8 Cb -0.13 -4.61 -0.18 0.00 0.01 0.00 0.00 42.46 37.56 1pfh s ILE 8 CO 0.01 -1.09 0.92 0.35 0.00 0.00 0.00 174.94 175.13 1pfh n THR 9 N 6.83 0.07 -1.75 2.92 -2.24 -1.26 -0.06 114.28 118.78 1pfh n THR 9 Ca 0.11 -0.18 -0.41 0.00 -2.27 0.00 0.00 64.05 61.30 1pfh n THR 9 Cb 0.49 0.46 -0.01 0.00 -2.10 0.00 0.00 70.33 69.16 1pfh n THR 9 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pfh n ALA 10 N -1.76 2.60 -0.14 6.98 0.00 -1.26 -4.92 120.51 122.02 1pfh n ALA 10 Ca 0.02 0.37 -0.05 0.00 0.00 0.00 0.00 53.44 53.77 1pfh n ALA 10 Cb 0.41 -2.47 0.01 0.00 0.00 0.00 0.00 19.45 17.41 1pfh n ALA 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1pfh h PRO 11 N 4.55 -0.14 0.00 0.00 0.11 -1.95 -3.27 132.00 131.29 1pfh h PRO 11 Ca -0.48 0.01 -0.20 0.00 0.11 0.00 0.00 66.00 65.44 1pfh h PRO 11 Cb 1.22 0.03 -0.04 0.00 0.11 0.00 0.00 31.00 32.33 1pfh h PRO 11 CO 0.77 -0.10 -1.87 0.27 -0.21 0.00 0.00 178.00 176.87 1pfh n ASN 12 N -5.40 1.72 0.00 -2.05 0.23 -1.26 -4.43 115.26 104.06 1pfh n ASN 12 Ca 0.03 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.08 1pfh n ASN 12 Cb 0.31 0.96 0.00 0.00 -2.08 0.00 0.00 39.78 38.97 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 2.10 -0.79 3.46 4.83 0.00 -1.24 -4.36 105.19 109.20 1pfh n GLY 13 Ca -0.19 -1.66 -0.29 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.25 0.99 4.77 -0.67 -4.79 117.00 117.05 1pfh n LEU 14 Ca 0.00 -1.18 0.02 0.00 -0.03 0.00 0.00 56.01 54.82 1pfh n LEU 14 Cb 0.00 -0.97 0.07 0.00 -2.33 0.00 0.00 43.42 40.19 1pfh n LEU 14 CO 0.00 -1.97 0.42 0.35 -1.33 0.00 0.00 177.39 174.86 1pfh n THR 16 N -4.56 -0.31 -0.00 -5.08 -2.24 -1.26 -0.26 114.28 100.57 1pfh n THR 16 Ca 0.15 1.54 -0.22 0.00 -2.27 0.00 0.00 64.05 63.26 1pfh n THR 16 Cb 0.57 -2.10 -0.14 0.00 -2.10 0.00 0.00 70.33 66.56 1pfh n THR 16 CO 0.00 0.00 0.00 0.03 -0.57 0.00 0.00 175.07 174.53 1pfh h ARG 17 N 0.00 0.24 -0.07 -0.78 3.08 -1.97 -0.90 114.38 113.98 1pfh h ARG 17 Ca 0.29 -0.41 -0.02 0.00 0.07 0.00 0.00 59.98 59.91 1pfh h ARG 17 Cb 0.45 0.15 -0.01 0.00 0.08 0.00 0.00 29.97 30.65 1pfh h ARG 17 CO -0.68 1.20 -0.04 -1.35 -1.07 0.00 0.00 179.97 178.03 1pfh h PRO 18 N -0.08 0.10 -0.58 0.04 0.11 -1.82 -0.89 132.00 128.88 1pfh h PRO 18 Ca -0.41 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.70 1pfh h PRO 18 Cb 1.94 -0.02 -0.03 0.00 0.11 0.00 0.00 31.00 33.00 1pfh h PRO 18 CO 0.05 0.15 0.38 0.00 -0.21 0.00 0.00 178.00 178.38 1pfh h ALA 19 N 1.86 0.73 -0.94 -0.75 0.00 -0.67 -0.39 119.26 119.10 1pfh h ALA 19 Ca 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1pfh h ALA 19 Cb 0.14 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 17.65 1pfh h ALA 19 CO 0.01 0.18 0.61 0.00 0.00 0.00 0.00 179.25 180.05 1pfh h ALA 20 N 1.20 1.20 -0.46 0.00 0.00 -0.31 -0.62 119.26 120.27 1pfh h ALA 20 Ca 0.21 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1pfh h ALA 20 Cb -0.08 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.31 1pfh h ALA 20 CO -0.04 0.61 0.30 1.96 0.00 0.00 0.00 179.25 182.08 1pfh h GLN 21 N 1.28 0.59 -0.46 0.00 4.20 -0.93 -2.28 115.11 117.52 1pfh h GLN 21 Ca 0.34 -0.04 0.03 0.00 0.06 0.00 0.00 58.65 59.05 1pfh h GLN 21 Cb -0.12 -0.13 -0.04 0.00 0.30 0.00 0.00 27.48 27.49 1pfh h GLN 21 CO -0.07 0.39 0.24 0.35 -0.67 0.00 0.00 178.83 179.07 1pfh h PHE 22 N 0.61 0.45 -0.81 2.96 3.04 -0.69 -2.04 116.94 120.45 1pfh h PHE 22 Ca 0.17 0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.22 1pfh h PHE 22 Cb -0.06 -0.13 -0.07 0.00 2.56 0.00 0.00 35.95 38.25 1pfh h PHE 22 CO -0.05 0.23 0.47 0.28 -2.02 0.00 0.00 178.31 177.23 1pfh h VAL 23 N 0.48 0.96 -0.34 1.41 2.07 -0.96 0.50 116.25 120.36 1pfh h VAL 23 Ca 0.20 -0.28 -0.00 0.00 0.82 0.00 0.00 66.70 67.43 1pfh h VAL 23 Cb 0.09 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.90 1pfh h VAL 23 CO -0.13 0.15 0.20 0.50 0.02 0.00 0.00 177.57 178.32 1pfh h LYS 24 N 0.83 0.46 -0.22 1.57 3.64 -0.78 -0.87 116.57 121.19 1pfh h LYS 24 Ca 0.37 -0.04 -0.09 0.00 -1.27 0.00 0.00 60.65 59.62 1pfh h LYS 24 Cb 0.28 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.00 1pfh h LYS 24 CO -0.21 0.35 -0.20 1.49 -2.27 0.00 0.00 179.45 178.61 1pfh h GLU 25 N 0.44 0.53 -0.60 1.90 4.57 -1.11 -3.10 114.58 117.22 1pfh h GLU 25 Ca 0.12 -0.27 0.10 0.00 -1.18 0.00 0.00 59.36 58.13 1pfh h GLU 25 Cb 0.01 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 28.57 1pfh h GLU 25 CO -0.02 0.85 0.40 0.00 -1.18 0.00 0.00 179.01 179.06 1pfh h ALA 26 N 0.67 2.02 -0.80 2.92 0.00 -0.74 0.11 119.26 123.43 1pfh h ALA 26 Ca 0.04 -0.01 0.16 0.00 0.00 0.00 0.00 54.91 55.10 1pfh h ALA 26 Cb 0.75 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.40 1pfh h ALA 26 CO 0.05 -0.15 0.53 0.87 0.00 0.00 0.00 179.25 180.55 1pfh h LYS 27 N 0.40 0.44 -0.47 0.00 1.79 -1.07 -2.79 116.57 114.86 1pfh h LYS 27 Ca 0.27 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.72 1pfh h LYS 27 Cb 0.54 -0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.10 1pfh h LYS 27 CO -0.07 0.29 0.00 0.41 -1.08 0.00 0.00 179.45 178.99 1pfh n GLY 28 N -1.51 0.80 3.41 3.86 0.00 0.36 -4.81 105.19 107.31 1pfh n GLY 28 Ca 0.16 -0.27 -0.28 0.00 0.00 0.00 0.00 46.02 45.63 1pfh n GLY 28 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1pfh s PHE 29 N -1.64 2.34 -0.07 1.61 0.08 -1.06 -5.08 117.98 114.17 1pfh s PHE 29 Ca 0.16 -0.36 -0.19 0.00 0.12 0.00 0.00 56.93 56.66 1pfh s PHE 29 Cb 0.10 -1.23 -0.30 0.00 -0.57 0.00 0.00 43.02 41.02 1pfh s PHE 29 CO 0.09 0.39 0.74 1.79 -0.10 0.00 0.00 175.22 178.13 1pfh h THR 30 N 3.64 1.30 -3.21 0.64 1.35 -1.87 -3.45 112.91 111.31 1pfh h THR 30 Ca -0.50 -2.48 -0.53 0.00 -0.55 0.00 0.00 66.41 62.36 1pfh h THR 30 Cb 1.18 2.98 0.05 0.00 -1.73 0.00 0.00 68.15 70.63 1pfh h THR 30 CO 0.42 0.71 0.77 -0.94 -0.25 0.00 0.00 175.52 176.23 1pfh s SER 31 N -7.01 6.69 -0.60 5.36 1.04 -1.26 -4.96 113.70 112.96 1pfh s SER 31 Ca -0.16 2.58 -0.24 0.00 0.48 0.00 0.00 55.95 58.61 1pfh s SER 31 Cb 0.02 -2.61 0.05 0.00 0.10 0.00 0.00 66.02 63.58 1pfh s SER 31 CO 0.80 -0.70 1.00 -0.70 0.98 0.00 0.00 173.24 174.62 1pfh s GLU 32 N 0.16 3.27 -0.18 4.02 2.12 -1.26 -4.92 118.70 121.91 1pfh s GLU 32 Ca 0.62 -0.38 -0.29 0.00 0.36 0.00 0.00 54.97 55.28 1pfh s GLU 32 Cb -0.41 -4.11 -0.05 0.00 0.26 0.00 0.00 34.13 29.82 1pfh s GLU 32 CO 0.38 -1.66 1.95 0.42 -0.54 0.00 0.00 175.26 175.81 1pfh s ILE 33 N 4.24 3.25 -0.13 -3.70 -1.09 -1.26 -4.53 121.20 117.98 1pfh s ILE 33 Ca 0.29 0.28 -0.01 0.00 -2.23 0.00 0.00 60.65 58.98 1pfh s ILE 33 Cb -0.13 -3.28 -0.02 0.00 -1.58 0.00 0.00 42.46 37.45 1pfh s ILE 33 CO 0.17 -0.13 -0.09 0.42 -1.23 0.00 0.00 174.94 174.08 1pfh s THR 34 N 6.46 3.46 -0.35 2.92 -4.23 -0.02 -0.43 115.64 123.46 1pfh s THR 34 Ca 0.87 -0.52 -0.05 0.00 -1.18 0.00 0.00 61.69 60.81 1pfh s THR 34 Cb -0.32 -2.48 0.05 0.00 1.34 0.00 0.00 72.50 71.10 1pfh s THR 34 CO 0.35 0.52 0.11 -0.69 -0.54 0.00 0.00 174.62 174.36 1pfh s VAL 35 N 0.23 3.57 -0.23 2.29 1.01 0.17 -0.94 120.40 126.51 1pfh s VAL 35 Ca -0.06 -1.33 -0.08 0.00 0.00 0.00 0.00 61.98 60.51 1pfh s VAL 35 Cb -0.15 -3.09 -0.04 0.00 0.00 0.00 0.00 36.38 33.10 1pfh s VAL 35 CO 0.04 -0.25 0.09 -0.89 0.00 0.00 0.00 175.10 174.09 1pfh s THR 36 N 1.34 4.71 -0.06 3.92 2.01 -0.62 -1.10 115.64 125.84 1pfh s THR 36 Ca -0.01 -0.05 0.03 0.00 0.31 0.00 0.00 61.69 61.97 1pfh s THR 36 Cb -0.20 -3.18 0.01 0.00 0.01 0.00 0.00 72.50 69.14 1pfh s THR 36 CO 0.01 0.37 -0.13 -0.55 -0.69 0.00 0.00 174.62 173.62 1pfh s SER 37 N 1.14 1.85 -1.23 3.53 0.15 0.14 -1.13 113.70 118.15 1pfh s SER 37 Ca 0.05 -0.31 -0.08 0.00 0.70 0.00 0.00 55.95 56.32 1pfh s SER 37 Cb -0.14 -0.73 0.06 0.00 -1.71 0.00 0.00 66.02 63.50 1pfh s SER 37 CO 0.04 0.07 0.41 -0.46 1.20 0.00 0.00 173.24 174.50 1pfh n ASN 38 N 3.58 -3.73 0.00 5.45 0.23 -1.26 -0.54 115.26 118.98 1pfh n ASN 38 Ca -0.21 -0.28 0.00 0.00 -0.53 0.00 0.00 54.58 53.56 1pfh n ASN 38 Cb 0.52 -3.11 0.00 0.00 -2.08 0.00 0.00 39.78 35.12 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 -1.11 0.67 3.53 4.83 0.00 -1.26 -5.05 105.19 106.80 1pfh n GLY 39 Ca -0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.12 2.57 -0.06 1.61 1.02 0.30 -5.13 119.74 119.93 1pfh s LYS 40 Ca 0.00 -0.66 0.05 0.00 0.02 0.00 0.00 55.97 55.39 1pfh s LYS 40 Cb 0.00 -2.46 -0.01 0.00 -0.52 0.00 0.00 37.83 34.84 1pfh s LYS 40 CO 0.00 0.63 -0.24 0.45 -0.92 0.00 0.00 175.35 175.28 1pfh s SER 41 N -0.86 3.20 -0.10 2.83 0.15 -1.26 -0.68 113.70 116.97 1pfh s SER 41 Ca 0.13 -0.48 -0.00 0.00 0.70 0.00 0.00 55.95 56.29 1pfh s SER 41 Cb -0.11 -0.92 0.02 0.00 -1.71 0.00 0.00 66.02 63.31 1pfh s SER 41 CO 0.02 0.24 -0.07 0.00 1.20 0.00 0.00 173.24 174.63 1pfh s ALA 42 N -0.15 1.20 0.05 5.45 0.00 -0.26 -5.01 121.76 123.05 1pfh s ALA 42 Ca -0.04 -0.45 -0.31 0.00 0.00 0.00 0.00 51.96 51.17 1pfh s ALA 42 Cb -0.14 -0.84 -0.06 0.00 0.00 0.00 0.00 23.12 22.09 1pfh s ALA 42 CO 0.04 -0.36 1.25 0.45 0.00 0.00 0.00 175.76 177.14 1pfh s SER 43 N 1.63 7.01 0.25 0.00 0.15 -1.26 -0.65 113.70 120.82 1pfh s SER 43 Ca 0.03 2.07 0.24 0.00 0.70 0.00 0.00 55.95 58.98 1pfh s SER 43 Cb -0.13 -2.58 0.96 0.00 -1.71 0.00 0.00 66.02 62.56 1pfh s SER 43 CO -0.06 -0.54 1.73 0.00 1.20 0.00 0.00 173.24 175.56 1pfh n ALA 44 N 4.19 1.77 1.52 5.45 0.00 0.43 -2.19 120.51 131.67 1pfh n ALA 44 Ca 0.10 0.07 0.13 0.00 0.00 0.00 0.00 53.44 53.74 1pfh n ALA 44 Cb 0.45 -1.40 0.75 0.00 0.00 0.00 0.00 19.45 19.25 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 -2.25 0.65 -4.04 0.00 5.02 -1.26 -4.13 118.16 112.15 1pfh n LYS 45 Ca 0.03 0.02 -0.31 0.00 -2.02 0.00 0.00 58.31 56.02 1pfh n LYS 45 Cb 0.27 -1.50 -0.16 0.00 -0.02 0.00 0.00 35.03 33.61 1pfh n LYS 45 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1pfh s SER 46 N -2.25 3.00 0.05 4.39 0.01 -0.93 -4.92 113.70 113.06 1pfh s SER 46 Ca 0.34 -0.64 -0.14 0.00 1.31 0.00 0.00 55.95 56.83 1pfh s SER 46 Cb 0.18 -1.28 -0.05 0.00 0.21 0.00 0.00 66.02 65.09 1pfh s SER 46 CO 0.35 -0.06 1.23 0.25 0.41 0.00 0.00 173.24 175.42 1pfh h LEU 47 N 8.00 -0.77 -0.23 2.44 5.85 -1.84 -2.92 115.31 125.83 1pfh h LEU 47 Ca -0.38 0.10 0.05 0.00 0.84 0.00 0.00 57.88 58.50 1pfh h LEU 47 Cb 1.13 0.32 -0.05 0.00 0.37 0.00 0.00 40.66 42.42 1pfh h LEU 47 CO 0.55 -0.17 -0.12 -0.26 -0.34 0.00 0.00 178.44 178.10 1pfh h PHE 48 N -0.17 -0.28 -0.81 1.25 0.04 -1.97 -2.67 116.94 112.34 1pfh h PHE 48 Ca 0.03 0.03 0.09 0.00 2.80 0.00 0.00 57.97 60.92 1pfh h PHE 48 Cb 0.25 0.16 -0.12 0.00 2.20 0.00 0.00 35.95 38.44 1pfh h PHE 48 CO -0.65 -0.18 -0.53 0.87 -0.60 0.00 0.00 178.31 177.23 1pfh h LYS 49 N -0.09 -0.12 -0.40 1.51 1.79 -1.81 0.25 116.57 117.70 1pfh h LYS 49 Ca 0.12 0.01 -0.08 0.00 -2.18 0.00 0.00 60.65 58.52 1pfh h LYS 49 Cb 0.28 0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.94 1pfh h LYS 49 CO -0.29 -0.08 -0.06 1.25 -1.08 0.00 0.00 179.45 179.20 1pfh h LEU 50 N -0.12 0.74 -0.87 2.94 5.85 -1.42 -3.01 115.31 119.41 1pfh h LEU 50 Ca 0.17 -0.34 0.02 0.00 0.84 0.00 0.00 57.88 58.57 1pfh h LEU 50 Cb 0.50 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 1pfh h LEU 50 CO -0.84 0.91 0.57 1.56 -0.34 0.00 0.00 178.44 180.30 1pfh h GLN 51 N 0.56 1.11 -2.09 1.25 4.20 -1.01 -2.87 115.11 116.25 1pfh h GLN 51 Ca 0.11 -0.07 -0.78 0.00 0.06 0.00 0.00 58.65 57.97 1pfh h GLN 51 Cb 0.56 -0.25 -0.27 0.00 0.30 0.00 0.00 27.48 27.82 1pfh h GLN 51 CO 0.03 0.73 1.01 -2.37 -0.67 0.00 0.00 178.83 177.57 1pfh n THR 52 N -4.50 4.56 -0.03 -0.54 5.66 0.81 -4.08 114.28 116.16 1pfh n THR 52 Ca 0.10 -4.98 -0.07 0.00 -3.05 0.00 0.00 64.05 56.05 1pfh n THR 52 Cb 0.05 -1.36 -0.02 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 -0.35 1.26 0.00 1.09 0.00 -1.08 -4.85 117.00 113.07 1pfh n LEU 53 Ca 0.51 0.20 0.00 0.00 0.00 0.00 0.00 56.01 56.72 1pfh n LEU 53 Cb 0.25 -0.46 0.00 0.00 0.00 0.00 0.00 43.42 43.21 1pfh n LEU 53 CO 0.51 -0.27 0.00 0.61 0.00 0.00 0.00 177.39 178.24 1pfh n GLY 54 N 2.48 0.72 3.45 -3.96 0.00 -1.26 -5.08 105.19 101.54 1pfh n GLY 54 Ca -0.12 -0.75 -0.43 0.00 0.00 0.00 0.00 46.02 44.71 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 4.57 0.31 0.99 1.43 -1.26 -4.97 118.68 119.74 1pfh s LEU 55 Ca 0.00 -1.22 0.04 0.00 -1.03 0.00 0.00 54.13 51.92 1pfh s LEU 55 Cb 0.00 -2.41 -0.03 0.00 0.03 0.00 0.00 46.19 43.78 1pfh s LEU 55 CO 0.00 -1.35 0.20 0.28 0.23 0.00 0.00 176.35 175.71 1pfh s THR 56 N 3.73 0.18 0.03 5.49 -1.32 -1.26 -1.68 115.64 120.81 1pfh s THR 56 Ca 0.23 -2.00 -0.37 0.00 -1.21 0.00 0.00 61.69 58.34 1pfh s THR 56 Cb -0.15 -2.49 -0.17 0.00 -1.51 0.00 0.00 72.50 68.18 1pfh s THR 56 CO 0.06 0.00 1.39 1.67 -2.21 0.00 0.00 174.62 175.53 1pfh n GLN 57 N -0.58 1.12 0.00 7.08 7.27 -1.23 -3.45 117.38 127.58 1pfh n GLN 57 Ca 0.03 0.40 0.00 0.00 0.07 0.00 0.00 57.00 57.50 1pfh n GLN 57 Cb 0.64 -2.05 0.00 0.00 2.41 0.00 0.00 30.24 31.24 1pfh n GLN 57 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1pfh n GLY 58 N 2.72 3.09 3.73 1.69 0.00 0.91 -5.01 105.19 112.31 1pfh n GLY 58 Ca 0.19 -0.85 -0.42 0.00 0.00 0.00 0.00 46.02 44.94 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 0.00 2.62 -0.52 2.61 -4.23 -1.22 -4.37 115.64 110.53 1pfh s THR 59 Ca 0.00 0.47 -0.29 0.00 -1.18 0.00 0.00 61.69 60.69 1pfh s THR 59 Cb 0.00 -3.30 0.03 0.00 1.34 0.00 0.00 72.50 70.57 1pfh s THR 59 CO 0.00 0.05 1.17 -0.69 -0.54 0.00 0.00 174.62 174.61 1pfh s VAL 60 N 0.69 4.12 -0.38 2.29 1.01 -1.26 -2.38 120.40 124.49 1pfh s VAL 60 Ca 0.66 1.09 -0.11 0.00 0.00 0.00 0.00 61.98 63.62 1pfh s VAL 60 Cb -0.43 -4.65 0.03 0.00 0.00 0.00 0.00 36.38 31.33 1pfh s VAL 60 CO 0.36 -1.14 0.21 0.68 0.00 0.00 0.00 175.10 175.21 1pfh s VAL 61 N 4.69 4.49 -0.79 2.92 -7.23 0.56 -4.45 120.40 120.58 1pfh s VAL 61 Ca 0.46 -0.95 -0.26 0.00 -1.81 0.00 0.00 61.98 59.43 1pfh s VAL 61 Cb -0.07 -3.54 0.00 0.00 0.56 0.00 0.00 36.38 33.33 1pfh s VAL 61 CO 0.29 -0.27 1.64 -0.89 -0.31 0.00 0.00 175.10 175.57 1pfh s THR 62 N 1.53 3.58 -0.65 5.32 2.01 -0.28 -1.49 115.64 125.66 1pfh s THR 62 Ca 0.02 -0.04 -0.23 0.00 0.31 0.00 0.00 61.69 61.74 1pfh s THR 62 Cb -0.20 -4.43 0.06 0.00 0.01 0.00 0.00 72.50 67.94 1pfh s THR 62 CO 0.06 -1.37 1.00 -0.63 -0.69 0.00 0.00 174.62 172.99 1pfh s ILE 63 N 7.61 4.25 -0.13 1.82 1.01 -0.02 -1.59 121.20 134.16 1pfh s ILE 63 Ca 0.55 -0.12 -0.04 0.00 0.00 0.00 0.00 60.65 61.03 1pfh s ILE 63 Cb -0.08 -4.69 -0.03 0.00 0.01 0.00 0.00 42.46 37.67 1pfh s ILE 63 CO 0.09 -1.44 0.02 -0.44 0.00 0.00 0.00 174.94 173.16 1pfh s SER 64 N 3.52 5.30 -0.00 3.58 0.01 -0.11 -1.02 113.70 124.97 1pfh s SER 64 Ca 0.26 0.08 0.00 0.00 1.31 0.00 0.00 55.95 57.59 1pfh s SER 64 Cb -0.15 -1.72 0.00 0.00 0.21 0.00 0.00 66.02 64.36 1pfh s SER 64 CO 0.13 0.27 -0.01 0.00 0.41 0.00 0.00 173.24 174.04 1pfh s ALA 65 N -0.22 0.11 -0.11 1.44 0.00 -0.12 -0.84 121.76 122.03 1pfh s ALA 65 Ca 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 51.96 52.01 1pfh s ALA 65 Cb -0.12 -0.07 0.03 0.00 0.00 0.00 0.00 23.12 22.96 1pfh s ALA 65 CO 0.02 0.00 -0.03 -2.00 0.00 0.00 0.00 175.76 173.75 1pfh s GLU 66 N 0.16 1.03 0.00 0.00 2.12 -1.26 -0.80 118.70 119.95 1pfh s GLU 66 Ca -0.01 -0.13 0.00 0.00 0.36 0.00 0.00 54.97 55.19 1pfh s GLU 66 Cb -0.03 -1.39 0.00 0.00 0.26 0.00 0.00 34.13 32.97 1pfh s GLU 66 CO -0.00 -0.33 0.00 0.41 -0.54 0.00 0.00 175.26 174.79 1pfh n GLY 67 N 5.04 -0.04 0.30 -1.50 0.00 -1.26 -4.24 105.19 103.48 1pfh n GLY 67 Ca -0.10 -1.22 -0.11 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 -0.70 -1.00 1.61 5.08 -1.98 -3.29 114.58 114.30 1pfh h GLU 68 Ca 0.00 0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1pfh h GLU 68 Cb 0.00 0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1pfh h GLU 68 CO 0.00 -0.46 0.02 -0.40 -1.00 0.00 0.00 179.01 177.16 1pfh n ASP 69 N -4.94 2.67 -0.14 1.42 5.68 -1.26 -4.59 116.55 115.39 1pfh n ASP 69 Ca -0.09 -2.04 -0.03 0.00 -0.50 0.00 0.00 54.79 52.13 1pfh n ASP 69 Cb 0.29 -0.51 0.05 0.00 -1.14 0.00 0.00 41.12 39.80 1pfh n ASP 69 CO 0.00 0.00 0.00 1.05 -1.33 0.00 0.00 177.20 176.92 1pfh h GLU 70 N 0.04 0.15 0.03 0.11 4.11 -1.87 0.16 114.58 117.31 1pfh h GLU 70 Ca 0.01 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.43 1pfh h GLU 70 Cb 0.96 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.18 1pfh h GLU 70 CO 0.03 0.10 -0.01 -0.56 0.07 0.00 0.00 179.01 178.63 1pfh h GLN 71 N 0.15 -0.04 0.03 1.06 -0.00 -1.89 -3.08 115.11 111.34 1pfh h GLN 71 Ca 0.22 0.00 0.01 0.00 -0.00 0.00 0.00 58.65 58.88 1pfh h GLN 71 Cb 0.31 0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 27.79 1pfh h GLN 71 CO -0.34 0.48 -0.06 0.87 -0.00 0.00 0.00 178.83 179.78 1pfh h LYS 72 N -0.58 -0.12 -0.54 0.06 1.57 -1.74 -0.68 116.57 114.55 1pfh h LYS 72 Ca -0.00 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1pfh h LYS 72 Cb 0.54 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.85 1pfh h LYS 72 CO 0.01 -0.08 0.35 0.00 -0.57 0.00 0.00 179.45 179.16 1pfh h ALA 73 N 0.84 0.68 0.38 3.86 0.00 -0.81 0.15 119.26 124.36 1pfh h ALA 73 Ca 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1pfh h ALA 73 Cb 0.13 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1pfh h ALA 73 CO -0.04 0.14 -0.18 0.28 0.00 0.00 0.00 179.25 179.45 1pfh h VAL 74 N 0.73 0.57 -0.36 0.00 2.07 -1.41 -1.98 116.25 115.86 1pfh h VAL 74 Ca 0.20 -0.53 0.08 0.00 0.82 0.00 0.00 66.70 67.26 1pfh h VAL 74 Cb -0.07 0.80 -0.07 0.00 -1.52 0.00 0.00 31.29 30.43 1pfh h VAL 74 CO -0.04 0.09 -0.12 -0.08 0.02 0.00 0.00 177.57 177.44 1pfh h GLU 75 N -0.84 -0.05 0.05 1.57 4.81 -0.89 -0.40 114.58 118.83 1pfh h GLU 75 Ca -0.05 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1pfh h GLU 75 Cb 0.54 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.93 1pfh h GLU 75 CO 0.08 -0.03 -0.02 1.25 -0.73 0.00 0.00 179.01 179.56 1pfh h HIS 76 N -0.05 -0.06 0.00 0.92 2.76 -0.76 -1.22 115.15 116.74 1pfh h HIS 76 Ca 0.18 -0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.31 1pfh h HIS 76 Cb 0.32 0.02 -0.01 0.00 1.55 0.00 0.00 27.41 29.29 1pfh h HIS 76 CO -0.36 -0.04 -0.20 -0.07 -1.30 0.00 0.00 177.93 175.97 1pfh h LEU 77 N -0.07 0.00 -0.10 0.26 3.38 -0.85 -0.77 115.31 117.17 1pfh h LEU 77 Ca -0.01 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 1pfh h LEU 77 Cb 0.05 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.80 1pfh h LEU 77 CO 0.01 0.20 -0.09 0.58 0.09 0.00 0.00 178.44 179.23 1pfh h VAL 78 N 0.00 1.36 -0.36 1.22 2.07 -0.76 -2.34 116.25 117.45 1pfh h VAL 78 Ca -0.00 -1.23 0.08 0.00 0.82 0.00 0.00 66.70 66.36 1pfh h VAL 78 Cb 0.39 1.96 -0.08 0.00 -1.52 0.00 0.00 31.29 32.04 1pfh h VAL 78 CO 0.03 0.35 -0.14 0.11 0.02 0.00 0.00 177.57 177.93 1pfh h LYS 79 N -0.18 -0.07 -0.22 1.57 1.57 -0.62 -0.75 116.57 117.88 1pfh h LYS 79 Ca 0.02 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.86 1pfh h LYS 79 Cb 0.60 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.86 1pfh h LYS 79 CO 0.02 -0.05 -0.31 1.25 -0.57 0.00 0.00 179.45 179.79 1pfh h LEU 80 N -0.07 -0.99 -0.33 2.94 5.85 -1.20 0.81 115.31 122.32 1pfh h LEU 80 Ca 0.18 0.16 0.04 0.00 0.84 0.00 0.00 57.88 59.09 1pfh h LEU 80 Cb 0.35 0.44 -0.04 0.00 0.37 0.00 0.00 40.66 41.78 1pfh h LEU 80 CO -0.41 -0.34 0.11 -0.03 -0.34 0.00 0.00 178.44 177.43 1pfh h MET 81 N -0.34 0.24 0.00 1.25 4.05 -1.10 -1.87 114.93 117.16 1pfh h MET 81 Ca 0.12 -0.01 -0.05 0.00 -0.28 0.00 0.00 59.70 59.48 1pfh h MET 81 Cb 0.53 -0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 31.27 1pfh h MET 81 CO -0.40 0.16 -0.23 0.00 0.23 0.00 0.00 176.91 176.66 1pfh h ALA 82 N 1.21 1.40 0.10 0.39 0.00 0.05 -3.07 119.26 119.35 1pfh h ALA 82 Ca 0.15 -0.21 -0.27 0.00 0.00 0.00 0.00 54.91 54.58 1pfh h ALA 82 Cb 0.12 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 17.88 1pfh h ALA 82 CO -0.15 0.29 -1.17 0.93 0.00 0.00 0.00 179.25 179.14 1pfh h GLU 83 N 0.00 0.34 -7.08 0.00 5.08 -0.52 -3.48 114.58 108.92 1pfh h GLU 83 Ca -0.00 -0.51 -0.54 0.00 -1.00 0.00 0.00 59.36 57.31 1pfh h GLU 83 Cb 0.47 0.18 0.19 0.00 0.50 0.00 0.00 28.75 30.09 1pfh h GLU 83 CO 0.03 1.21 0.08 1.28 -1.00 0.00 0.00 179.01 180.61 1pfh n LEU 84 N -3.62 3.07 0.00 1.33 4.77 -0.74 -5.10 117.00 116.71 1pfh n LEU 84 Ca -0.09 0.52 0.10 0.00 -0.03 0.00 0.00 56.01 56.51 1pfh n LEU 84 Cb 0.97 -1.42 0.58 0.00 -2.33 0.00 0.00 43.42 41.23 1pfh n LEU 84 CO 0.54 -2.25 0.78 -0.62 -1.33 0.00 0.00 177.39 174.50