#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 3.04 -0.19 1.12 5.36 -0.91 -5.01 117.98 121.39 1pfh s PHE 2 Ca 0.00 -1.75 -0.08 0.00 -0.96 0.00 0.00 56.93 54.13 1pfh s PHE 2 Cb 0.00 -1.99 -0.04 0.00 -0.34 0.00 0.00 43.02 40.64 1pfh s PHE 2 CO 0.00 -0.78 0.08 -0.65 -1.46 0.00 0.00 175.22 172.41 1pfh s GLN 3 N 1.26 4.04 -0.30 10.12 -0.21 -1.26 -1.87 119.66 131.44 1pfh s GLN 3 Ca -0.01 -0.31 0.02 0.00 0.02 0.00 0.00 55.36 55.09 1pfh s GLN 3 Cb -0.16 -3.27 0.09 0.00 1.00 0.00 0.00 33.01 30.66 1pfh s GLN 3 CO -0.07 0.28 0.01 -0.65 -2.12 0.00 0.00 175.29 172.75 1pfh s GLN 4 N 0.37 1.48 -0.80 2.91 -0.21 0.35 -4.97 119.66 118.80 1pfh s GLN 4 Ca 0.04 -1.47 -0.25 0.00 0.02 0.00 0.00 55.36 53.70 1pfh s GLN 4 Cb -0.12 -2.81 -0.00 0.00 1.00 0.00 0.00 33.01 31.08 1pfh s GLN 4 CO -0.00 -0.82 1.69 -2.00 -2.12 0.00 0.00 175.29 172.03 1pfh s GLU 5 N 1.16 2.90 0.06 2.91 2.12 -1.26 -0.94 118.70 125.65 1pfh s GLU 5 Ca 0.04 -0.14 0.08 0.00 0.36 0.00 0.00 54.97 55.31 1pfh s GLU 5 Cb -0.19 -4.71 -0.03 0.00 0.26 0.00 0.00 34.13 29.45 1pfh s GLU 5 CO -0.10 -2.70 -0.20 0.14 -0.54 0.00 0.00 175.26 171.86 1pfh s VAL 6 N 7.92 2.64 -0.17 3.70 -7.23 0.10 -4.93 120.40 122.43 1pfh s VAL 6 Ca 0.57 -1.32 -0.04 0.00 -1.81 0.00 0.00 61.98 59.38 1pfh s VAL 6 Cb -0.08 -2.12 -0.03 0.00 0.56 0.00 0.00 36.38 34.71 1pfh s VAL 6 CO 0.08 0.28 -0.02 0.42 -0.31 0.00 0.00 175.10 175.55 1pfh s THR 7 N -0.95 3.97 0.05 5.32 -4.23 -1.26 -0.79 115.64 117.75 1pfh s THR 7 Ca 0.15 -0.32 -0.30 0.00 -1.18 0.00 0.00 61.69 60.03 1pfh s THR 7 Cb -0.10 -2.76 -0.05 0.00 1.34 0.00 0.00 72.50 70.93 1pfh s THR 7 CO 0.06 0.47 1.13 -0.63 -0.54 0.00 0.00 174.62 175.11 1pfh s ILE 8 N 0.53 4.25 -0.07 2.99 1.09 -1.16 -4.95 121.20 123.89 1pfh s ILE 8 Ca -0.02 1.63 -0.03 0.00 -1.10 0.00 0.00 60.65 61.13 1pfh s ILE 8 Cb -0.14 -4.04 -0.27 0.00 -1.06 0.00 0.00 42.46 36.95 1pfh s ILE 8 CO 0.02 0.13 0.57 0.71 -0.10 0.00 0.00 174.94 176.28 1pfh h THR 9 N 4.54 0.83 -3.06 2.92 1.35 -1.95 0.58 112.91 118.12 1pfh h THR 9 Ca -0.42 -2.53 -0.53 0.00 -0.55 0.00 0.00 66.41 62.38 1pfh h THR 9 Cb 1.22 2.59 0.08 0.00 -1.73 0.00 0.00 68.15 70.30 1pfh h THR 9 CO 0.79 0.80 0.92 0.00 -0.25 0.00 0.00 175.52 177.79 1pfh n ALA 10 N -2.83 2.62 0.06 6.62 0.00 -1.26 -4.72 120.51 121.00 1pfh n ALA 10 Ca -0.25 0.38 -0.02 0.00 0.00 0.00 0.00 53.44 53.55 1pfh n ALA 10 Cb 1.05 -2.48 -0.01 0.00 0.00 0.00 0.00 19.45 18.01 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 5.44 -0.15 -0.40 0.00 0.11 -1.94 -2.63 132.00 132.43 1pfh h PRO 11 Ca -0.46 0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 1pfh h PRO 11 Cb 1.22 0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1pfh h PRO 11 CO 0.85 -0.10 0.15 -2.95 -0.21 0.00 0.00 178.00 175.74 1pfh h ASN 12 N -0.16 0.52 0.00 -2.05 7.08 -1.93 -2.62 115.58 116.42 1pfh h ASN 12 Ca -0.02 -0.06 0.00 0.00 -3.08 0.00 0.00 56.30 53.15 1pfh h ASN 12 Cb 0.12 -0.13 0.00 0.00 -2.08 0.00 0.00 38.32 36.22 1pfh h ASN 12 CO 0.03 0.48 0.00 0.61 -2.08 0.00 0.00 177.43 176.47 1pfh n GLY 13 N -1.16 0.99 0.00 9.14 0.00 -1.15 -4.44 105.19 108.58 1pfh n GLY 13 Ca 0.03 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.22 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 -0.24 0.99 4.32 0.71 -4.93 117.00 117.85 1pfh n LEU 14 Ca 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 56.01 56.03 1pfh n LEU 14 Cb 0.00 0.00 0.14 0.00 -1.62 0.00 0.00 43.42 41.94 1pfh n LEU 14 CO 0.00 0.00 0.83 0.71 -1.22 0.00 0.00 177.39 177.71 1pfh h THR 16 N 0.00 0.39 0.15 -5.08 1.35 -1.94 0.25 112.91 108.04 1pfh h THR 16 Ca 0.00 -0.04 -0.36 0.00 -0.55 0.00 0.00 66.41 65.47 1pfh h THR 16 Cb 0.00 0.27 -0.01 0.00 -1.73 0.00 0.00 68.15 66.69 1pfh h THR 16 CO 0.00 0.02 -1.88 0.03 -0.25 0.00 0.00 175.52 173.44 1pfh h ARG 17 N 0.11 0.32 -0.79 4.72 2.47 -1.99 -0.41 114.38 118.82 1pfh h ARG 17 Ca 0.38 -0.54 -0.02 0.00 -1.26 0.00 0.00 59.98 58.54 1pfh h ARG 17 Cb 0.65 0.20 -0.04 0.00 -1.65 0.00 0.00 29.97 29.13 1pfh h ARG 17 CO -0.62 1.25 0.41 -1.35 0.56 0.00 0.00 179.97 180.22 1pfh h PRO 18 N 0.09 1.11 -0.55 0.04 0.11 -1.91 -1.17 132.00 129.71 1pfh h PRO 18 Ca -0.38 -0.14 0.08 0.00 0.11 0.00 0.00 66.00 65.67 1pfh h PRO 18 Cb 2.06 -0.21 -0.06 0.00 0.11 0.00 0.00 31.00 32.90 1pfh h PRO 18 CO 0.13 0.83 0.20 0.00 -0.21 0.00 0.00 178.00 178.94 1pfh h ALA 19 N 1.34 0.69 -0.91 -0.75 0.00 -0.59 -1.40 119.26 117.65 1pfh h ALA 19 Ca 0.28 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1pfh h ALA 19 Cb 0.06 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1pfh h ALA 19 CO -0.04 -0.21 0.57 0.00 0.00 0.00 0.00 179.25 179.58 1pfh h ALA 20 N 1.37 1.30 -0.37 0.00 0.00 -0.56 -1.90 119.26 119.11 1pfh h ALA 20 Ca 0.27 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1pfh h ALA 20 Cb 0.31 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1pfh h ALA 20 CO -0.28 0.62 0.24 1.96 0.00 0.00 0.00 179.25 181.80 1pfh h GLN 21 N 1.24 0.49 0.07 0.00 4.20 -0.66 -0.09 115.11 120.36 1pfh h GLN 21 Ca 0.33 -0.03 0.02 0.00 0.06 0.00 0.00 58.65 59.03 1pfh h GLN 21 Cb -0.10 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.54 1pfh h GLN 21 CO -0.07 0.33 -0.22 0.35 -0.67 0.00 0.00 178.83 178.55 1pfh h PHE 22 N 0.49 -0.59 -0.13 2.96 3.04 -1.01 -1.96 116.94 119.75 1pfh h PHE 22 Ca 0.13 0.01 0.02 0.00 3.98 0.00 0.00 57.97 62.12 1pfh h PHE 22 Cb -0.04 0.25 -0.02 0.00 2.56 0.00 0.00 35.95 38.70 1pfh h PHE 22 CO -0.05 -0.31 -0.01 0.28 -2.02 0.00 0.00 178.31 176.20 1pfh h VAL 23 N -0.39 0.90 -0.39 1.41 2.07 -1.18 -0.85 116.25 117.82 1pfh h VAL 23 Ca 0.04 -0.01 0.08 0.00 0.82 0.00 0.00 66.70 67.63 1pfh h VAL 23 Cb 0.43 0.87 -0.09 0.00 -1.52 0.00 0.00 31.29 30.98 1pfh h VAL 23 CO -0.16 0.01 -0.23 0.50 0.02 0.00 0.00 177.57 177.71 1pfh h LYS 24 N 0.03 -0.16 -0.30 1.57 3.64 -0.73 0.79 116.57 121.41 1pfh h LYS 24 Ca 0.06 0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.35 1pfh h LYS 24 Cb 0.08 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 1pfh h LYS 24 CO -0.11 -0.11 -0.20 1.49 -2.27 0.00 0.00 179.45 178.25 1pfh h GLU 25 N -0.17 0.66 -0.82 1.90 4.57 -1.15 -3.10 114.58 116.49 1pfh h GLU 25 Ca 0.19 -0.31 0.04 0.00 -1.18 0.00 0.00 59.36 58.09 1pfh h GLU 25 Cb 0.46 -0.01 -0.05 0.00 -0.16 0.00 0.00 28.75 29.00 1pfh h GLU 25 CO -0.49 0.91 0.54 0.00 -1.18 0.00 0.00 179.01 178.79 1pfh h ALA 26 N 0.74 1.51 -0.99 2.92 0.00 -0.80 -0.37 119.26 122.26 1pfh h ALA 26 Ca 0.06 -0.04 0.15 0.00 0.00 0.00 0.00 54.91 55.08 1pfh h ALA 26 Cb 0.75 -0.28 -0.09 0.00 0.00 0.00 0.00 17.79 18.17 1pfh h ALA 26 CO 0.06 0.40 0.62 0.87 0.00 0.00 0.00 179.25 181.20 1pfh h LYS 27 N 1.00 0.86 -0.38 0.00 1.79 -0.78 -2.71 116.57 116.35 1pfh h LYS 27 Ca 0.33 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.75 1pfh h LYS 27 Cb 0.05 -0.19 0.00 0.00 -1.58 0.00 0.00 32.23 30.51 1pfh h LYS 27 CO -0.10 0.57 0.00 0.41 -1.08 0.00 0.00 179.45 179.25 1pfh n GLY 28 N -1.35 0.19 3.58 3.86 0.00 -0.15 -4.78 105.19 106.54 1pfh n GLY 28 Ca 0.20 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.50 2.70 0.14 1.61 0.08 -1.02 -5.05 117.98 114.94 1pfh s PHE 29 Ca 0.00 -0.18 -0.11 0.00 0.12 0.00 0.00 56.93 56.75 1pfh s PHE 29 Cb 0.00 -1.37 -0.05 0.00 -0.57 0.00 0.00 43.02 41.03 1pfh s PHE 29 CO 0.00 0.46 1.46 1.79 -0.10 0.00 0.00 175.22 178.84 1pfh h THR 30 N 3.00 1.27 -3.95 0.64 1.35 -1.87 -3.44 112.91 109.92 1pfh h THR 30 Ca -0.48 -1.57 -0.49 0.00 -0.55 0.00 0.00 66.41 63.32 1pfh h THR 30 Cb 1.18 1.42 0.03 0.00 -1.73 0.00 0.00 68.15 69.06 1pfh h THR 30 CO 0.53 0.52 0.44 -0.94 -0.25 0.00 0.00 175.52 175.82 1pfh s SER 31 N -6.82 6.67 -0.43 5.36 1.04 -1.26 -4.75 113.70 113.51 1pfh s SER 31 Ca -0.11 2.14 -0.18 0.00 0.48 0.00 0.00 55.95 58.28 1pfh s SER 31 Cb 0.11 -2.60 0.02 0.00 0.10 0.00 0.00 66.02 63.66 1pfh s SER 31 CO 0.88 -0.56 0.46 -0.70 0.98 0.00 0.00 173.24 174.30 1pfh s GLU 32 N -2.42 3.10 -0.54 4.02 2.12 -0.31 -4.91 118.70 119.76 1pfh s GLU 32 Ca 0.57 -0.75 -0.26 0.00 0.36 0.00 0.00 54.97 54.89 1pfh s GLU 32 Cb -0.25 -3.97 0.03 0.00 0.26 0.00 0.00 34.13 30.20 1pfh s GLU 32 CO 0.31 -0.88 1.05 0.42 -0.54 0.00 0.00 175.26 175.62 1pfh s ILE 33 N 2.19 4.24 -0.20 -3.70 1.09 -1.26 -2.61 121.20 120.95 1pfh s ILE 33 Ca 0.13 0.66 -0.09 0.00 -1.10 0.00 0.00 60.65 60.25 1pfh s ILE 33 Cb -0.17 -4.60 -0.04 0.00 -1.06 0.00 0.00 42.46 36.58 1pfh s ILE 33 CO 0.14 -1.15 0.09 0.42 -0.10 0.00 0.00 174.94 174.34 1pfh s THR 34 N 4.35 5.00 -0.41 2.92 -4.23 0.27 -0.68 115.64 122.85 1pfh s THR 34 Ca 0.38 0.04 -0.09 0.00 -1.18 0.00 0.00 61.69 60.84 1pfh s THR 34 Cb -0.10 -3.28 0.08 0.00 1.34 0.00 0.00 72.50 70.54 1pfh s THR 34 CO 0.24 0.43 0.25 -0.69 -0.54 0.00 0.00 174.62 174.30 1pfh s VAL 35 N 0.56 4.17 -0.20 2.29 1.01 0.27 -0.48 120.40 128.02 1pfh s VAL 35 Ca 0.05 -1.40 -0.06 0.00 0.00 0.00 0.00 61.98 60.57 1pfh s VAL 35 Cb -0.12 -3.55 -0.03 0.00 0.00 0.00 0.00 36.38 32.67 1pfh s VAL 35 CO 0.01 -0.49 0.02 -0.89 0.00 0.00 0.00 175.10 173.75 1pfh s THR 36 N 1.41 4.24 -0.43 3.92 2.01 -0.75 -0.76 115.64 125.29 1pfh s THR 36 Ca 0.03 -0.22 0.00 0.00 0.31 0.00 0.00 61.69 61.81 1pfh s THR 36 Cb -0.23 -2.92 0.12 0.00 0.01 0.00 0.00 72.50 69.48 1pfh s THR 36 CO 0.02 0.43 0.19 -0.55 -0.69 0.00 0.00 174.62 174.02 1pfh s SER 37 N 0.83 4.97 -0.70 3.53 0.15 -0.16 -1.65 113.70 120.67 1pfh s SER 37 Ca 0.02 -2.32 -0.14 0.00 0.70 0.00 0.00 55.95 54.21 1pfh s SER 37 Cb -0.14 -1.74 0.02 0.00 -1.71 0.00 0.00 66.02 62.45 1pfh s SER 37 CO 0.02 -0.42 0.63 -0.46 1.20 0.00 0.00 173.24 174.20 1pfh n ASN 38 N 4.12 -5.11 0.00 5.45 0.23 -1.26 -2.53 115.26 116.16 1pfh n ASN 38 Ca 0.02 -0.68 0.00 0.00 -0.53 0.00 0.00 54.58 53.39 1pfh n ASN 38 Cb 0.40 -1.71 0.00 0.00 -2.08 0.00 0.00 39.78 36.39 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 -1.14 2.04 3.57 4.83 0.00 -1.26 -4.95 105.19 108.28 1pfh n GLY 39 Ca -0.24 -0.29 -0.39 0.00 0.00 0.00 0.00 46.02 45.10 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 2.58 -0.02 1.61 1.02 -1.05 -4.97 119.74 118.91 1pfh s LYS 40 Ca 0.00 1.64 -0.18 0.00 0.02 0.00 0.00 55.97 57.45 1pfh s LYS 40 Cb 0.00 -4.48 -0.05 0.00 -0.52 0.00 0.00 37.83 32.78 1pfh s LYS 40 CO 0.00 -2.73 0.51 0.45 -0.92 0.00 0.00 175.35 172.66 1pfh s SER 41 N 10.25 6.87 -0.36 2.83 0.15 -1.26 -0.99 113.70 131.20 1pfh s SER 41 Ca 0.97 1.04 0.02 0.00 0.70 0.00 0.00 55.95 58.68 1pfh s SER 41 Cb -0.24 -2.31 0.11 0.00 -1.71 0.00 0.00 66.02 61.87 1pfh s SER 41 CO 0.30 0.17 0.12 0.00 1.20 0.00 0.00 173.24 175.03 1pfh s ALA 42 N -0.40 2.28 0.16 5.45 0.00 0.06 -4.97 121.76 124.34 1pfh s ALA 42 Ca 0.27 -2.28 -0.34 0.00 0.00 0.00 0.00 51.96 49.62 1pfh s ALA 42 Cb -0.17 -1.84 -0.14 0.00 0.00 0.00 0.00 23.12 20.97 1pfh s ALA 42 CO 0.15 -1.77 1.55 0.45 0.00 0.00 0.00 175.76 176.13 1pfh n SER 43 N 4.26 2.93 -1.15 0.00 2.88 -1.26 -0.57 113.62 120.71 1pfh n SER 43 Ca 0.02 1.09 0.07 0.00 -1.33 0.00 0.00 58.87 58.72 1pfh n SER 43 Cb 0.40 -1.40 0.25 0.00 -0.75 0.00 0.00 64.21 62.70 1pfh n SER 43 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pfh n ALA 44 N 3.25 2.82 1.01 -1.46 0.00 0.15 -2.48 120.51 123.81 1pfh n ALA 44 Ca 0.17 -1.07 0.11 0.00 0.00 0.00 0.00 53.44 52.65 1pfh n ALA 44 Cb 0.28 -1.01 -0.01 0.00 0.00 0.00 0.00 19.45 18.71 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 0.79 0.24 -3.87 0.00 5.02 -1.26 -3.15 118.16 115.94 1pfh n LYS 45 Ca 0.18 -0.19 -0.36 0.00 -2.02 0.00 0.00 58.31 55.92 1pfh n LYS 45 Cb 0.62 -1.50 -0.13 0.00 -0.02 0.00 0.00 35.03 34.00 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 -2.89 4.88 0.09 4.39 0.15 -1.04 -5.00 113.70 114.29 1pfh s SER 46 Ca 0.11 -1.10 -0.35 0.00 0.70 0.00 0.00 55.95 55.31 1pfh s SER 46 Cb 0.17 -1.75 -0.16 0.00 -1.71 0.00 0.00 66.02 62.57 1pfh s SER 46 CO 0.77 -0.24 1.57 0.25 1.20 0.00 0.00 173.24 176.79 1pfh h LEU 47 N 8.07 -1.38 -1.56 3.45 7.12 -1.89 -2.68 115.31 126.44 1pfh h LEU 47 Ca -0.25 0.12 -0.05 0.00 0.13 0.00 0.00 57.88 57.83 1pfh h LEU 47 Cb 1.08 0.47 -0.01 0.00 -0.53 0.00 0.00 40.66 41.67 1pfh h LEU 47 CO 0.56 -0.63 -0.23 -0.26 -0.13 0.00 0.00 178.44 177.74 1pfh h PHE 48 N -0.94 0.00 -0.40 1.25 -1.00 -1.96 -3.31 116.94 110.57 1pfh h PHE 48 Ca -0.05 0.00 0.07 0.00 2.81 0.00 0.00 57.97 60.80 1pfh h PHE 48 Cb 0.84 0.00 -0.06 0.00 3.61 0.00 0.00 35.95 40.34 1pfh h PHE 48 CO -0.29 0.23 0.07 0.87 -1.61 0.00 0.00 178.31 177.58 1pfh h LYS 49 N 0.00 0.18 -0.62 1.51 1.79 -1.75 -2.26 116.57 115.42 1pfh h LYS 49 Ca -0.00 -0.01 -0.01 0.00 -2.18 0.00 0.00 60.65 58.45 1pfh h LYS 49 Cb 0.45 -0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 31.03 1pfh h LYS 49 CO 0.03 0.12 0.36 1.25 -1.08 0.00 0.00 179.45 180.13 1pfh h LEU 50 N 0.19 0.77 -0.38 2.94 5.85 -1.67 -2.77 115.31 120.24 1pfh h LEU 50 Ca 0.20 -0.08 0.03 0.00 0.84 0.00 0.00 57.88 58.86 1pfh h LEU 50 Cb 0.25 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 1pfh h LEU 50 CO -0.27 0.63 0.19 1.56 -0.34 0.00 0.00 178.44 180.20 1pfh h GLN 51 N 0.85 0.38 -0.42 1.25 4.20 -1.57 -2.30 115.11 117.50 1pfh h GLN 51 Ca 0.22 -0.02 -0.10 0.00 0.06 0.00 0.00 58.65 58.81 1pfh h GLN 51 Cb 0.02 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 27.70 1pfh h GLN 51 CO -0.04 0.25 -0.14 0.00 -0.67 0.00 0.00 178.83 178.24 1pfh h THR 52 N 0.39 1.26 -0.49 -0.54 1.03 -1.44 -3.20 112.91 109.92 1pfh h THR 52 Ca 0.16 -1.20 -0.09 0.00 -0.01 0.00 0.00 66.41 65.27 1pfh h THR 52 Cb 0.06 1.09 -0.02 0.00 -1.07 0.00 0.00 68.15 68.21 1pfh h THR 52 CO -0.11 0.41 -0.04 0.25 -0.01 0.00 0.00 175.52 176.02 1pfh h LEU 53 N 0.69 0.87 -2.78 0.00 5.85 -1.15 -3.49 115.31 115.30 1pfh h LEU 53 Ca 0.11 -0.32 0.00 0.00 0.84 0.00 0.00 57.88 58.51 1pfh h LEU 53 Cb 0.62 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.41 1pfh h LEU 53 CO 0.04 0.99 -0.20 0.61 -0.34 0.00 0.00 178.44 179.55 1pfh n GLY 54 N -0.33 -1.81 3.60 3.75 0.00 -0.91 -4.97 105.19 104.52 1pfh n GLY 54 Ca 0.01 0.15 -0.43 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.06 3.56 0.00 0.99 1.02 -1.26 -4.95 118.68 116.98 1pfh s LEU 55 Ca 0.04 0.77 0.03 0.00 0.02 0.00 0.00 54.13 54.99 1pfh s LEU 55 Cb -0.01 -3.49 -0.01 0.00 0.02 0.00 0.00 46.19 42.70 1pfh s LEU 55 CO 0.22 -1.47 0.11 1.07 0.02 0.00 0.00 176.35 176.29 1pfh n THR 56 N 7.07 0.00 -1.47 5.49 5.66 -1.26 -0.21 114.28 129.56 1pfh n THR 56 Ca 0.16 -1.17 -0.49 0.00 -3.05 0.00 0.00 64.05 59.50 1pfh n THR 56 Cb 0.48 0.51 -0.07 0.00 -1.55 0.00 0.00 70.33 69.70 1pfh n THR 56 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 1pfh n GLN 57 N -0.37 1.15 -2.46 1.09 7.27 -0.99 -1.74 117.38 121.33 1pfh n GLN 57 Ca 0.01 0.30 -0.06 0.00 0.07 0.00 0.00 57.00 57.31 1pfh n GLN 57 Cb 0.30 -2.58 0.01 0.00 2.41 0.00 0.00 30.24 30.38 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 6.43 0.37 3.64 1.69 0.00 0.19 -5.01 105.19 112.50 1pfh n GLY 58 Ca 0.40 -0.54 -0.42 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.69 4.72 -1.19 2.61 -4.23 -0.71 -4.85 115.64 109.29 1pfh s THR 59 Ca 0.08 1.58 -0.13 0.00 -1.18 0.00 0.00 61.69 62.03 1pfh s THR 59 Cb -0.04 -4.23 0.18 0.00 1.34 0.00 0.00 72.50 69.75 1pfh s THR 59 CO 0.10 -0.24 1.38 -0.69 -0.54 0.00 0.00 174.62 174.63 1pfh s VAL 60 N 3.14 5.15 -0.17 2.29 1.01 -1.26 -2.96 120.40 127.59 1pfh s VAL 60 Ca 0.38 -2.71 -0.09 0.00 0.00 0.00 0.00 61.98 59.57 1pfh s VAL 60 Cb -0.14 -4.87 -0.05 0.00 0.00 0.00 0.00 36.38 31.32 1pfh s VAL 60 CO 0.11 -1.56 0.13 0.68 0.00 0.00 0.00 175.10 174.45 1pfh s VAL 61 N 1.26 5.42 -0.73 2.92 -7.23 0.03 -4.59 120.40 117.47 1pfh s VAL 61 Ca 0.41 0.19 -0.19 0.00 -1.81 0.00 0.00 61.98 60.58 1pfh s VAL 61 Cb -0.04 -3.44 0.12 0.00 0.56 0.00 0.00 36.38 33.59 1pfh s VAL 61 CO -0.01 0.50 0.87 0.42 -0.31 0.00 0.00 175.10 176.56 1pfh s THR 62 N -0.08 4.82 -0.84 5.32 -4.23 -0.66 -0.72 115.64 119.26 1pfh s THR 62 Ca 0.10 -1.25 -0.25 0.00 -1.18 0.00 0.00 61.69 59.11 1pfh s THR 62 Cb -0.11 -4.60 -0.00 0.00 1.34 0.00 0.00 72.50 69.13 1pfh s THR 62 CO -0.00 -1.27 1.67 -0.63 -0.54 0.00 0.00 174.62 173.85 1pfh s ILE 63 N 2.56 3.60 -0.30 2.99 1.01 -0.12 -1.80 121.20 129.14 1pfh s ILE 63 Ca 0.20 -0.19 -0.02 0.00 0.00 0.00 0.00 60.65 60.63 1pfh s ILE 63 Cb -0.16 -4.43 0.05 0.00 0.01 0.00 0.00 42.46 37.92 1pfh s ILE 63 CO 0.01 -1.36 0.01 -0.44 0.00 0.00 0.00 174.94 173.15 1pfh s SER 64 N 6.46 4.91 -0.21 3.58 0.01 0.37 -0.49 113.70 128.32 1pfh s SER 64 Ca 0.57 -1.21 -0.07 0.00 1.31 0.00 0.00 55.95 56.54 1pfh s SER 64 Cb -0.07 -1.73 -0.03 0.00 0.21 0.00 0.00 66.02 64.40 1pfh s SER 64 CO 0.05 -0.26 0.06 0.00 0.41 0.00 0.00 173.24 173.50 1pfh s ALA 65 N 1.28 3.26 -0.11 1.44 0.00 -0.78 -0.57 121.76 126.29 1pfh s ALA 65 Ca -0.04 -0.94 0.02 0.00 0.00 0.00 0.00 51.96 51.00 1pfh s ALA 65 Cb -0.19 -1.98 -0.01 0.00 0.00 0.00 0.00 23.12 20.94 1pfh s ALA 65 CO -0.01 -0.14 -0.17 -2.00 0.00 0.00 0.00 175.76 173.45 1pfh s GLU 66 N 0.97 3.18 0.00 0.00 2.12 -1.07 -2.14 118.70 121.76 1pfh s GLU 66 Ca 0.04 -0.75 0.00 0.00 0.36 0.00 0.00 54.97 54.62 1pfh s GLU 66 Cb -0.14 -2.50 0.00 0.00 0.26 0.00 0.00 34.13 31.75 1pfh s GLU 66 CO 0.03 0.25 0.00 0.41 -0.54 0.00 0.00 175.26 175.41 1pfh n GLY 67 N 3.38 0.92 0.46 -1.50 0.00 -1.26 -1.16 105.19 106.03 1pfh n GLY 67 Ca -0.18 -1.94 -0.18 0.00 0.00 0.00 0.00 46.02 43.72 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 0.24 -1.08 -1.51 1.61 5.08 -1.96 -3.17 114.58 113.79 1pfh h GLU 68 Ca 0.00 0.07 -0.29 0.00 -1.00 0.00 0.00 59.36 58.14 1pfh h GLU 68 Cb 0.00 0.25 -0.13 0.00 0.50 0.00 0.00 28.75 29.37 1pfh h GLU 68 CO 0.00 -0.72 0.37 -0.40 -1.00 0.00 0.00 179.01 177.27 1pfh n ASP 69 N -5.17 6.09 -0.18 1.42 5.68 -1.26 -4.76 116.55 118.37 1pfh n ASP 69 Ca -0.14 -2.98 -0.07 0.00 -0.50 0.00 0.00 54.79 51.10 1pfh n ASP 69 Cb 0.45 -1.02 -0.01 0.00 -1.14 0.00 0.00 41.12 39.40 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 1.34 -0.21 -0.12 0.11 4.11 -1.83 -0.70 114.58 117.29 1pfh h GLU 70 Ca 0.27 0.01 -0.09 0.00 0.07 0.00 0.00 59.36 59.62 1pfh h GLU 70 Cb 1.00 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1pfh h GLU 70 CO 0.68 -0.14 -0.28 -0.56 0.07 0.00 0.00 179.01 178.78 1pfh h GLN 71 N -0.21 0.40 -0.26 1.06 -0.00 -1.85 -2.94 115.11 111.29 1pfh h GLN 71 Ca 0.20 -0.27 -0.04 0.00 -0.00 0.00 0.00 58.65 58.54 1pfh h GLN 71 Cb 0.56 0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 28.07 1pfh h GLN 71 CO -0.64 0.88 0.01 0.87 -0.00 0.00 0.00 178.83 179.95 1pfh h LYS 72 N -0.03 0.46 -0.59 0.06 1.57 -1.84 -0.50 116.57 115.70 1pfh h LYS 72 Ca -0.00 -0.14 0.01 0.00 -1.87 0.00 0.00 60.65 58.64 1pfh h LYS 72 Cb 0.89 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 33.12 1pfh h LYS 72 CO 0.06 0.62 0.39 0.00 -0.57 0.00 0.00 179.45 179.95 1pfh h ALA 73 N 0.82 0.75 0.07 3.86 0.00 -1.22 0.28 119.26 123.82 1pfh h ALA 73 Ca 0.08 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1pfh h ALA 73 Cb 0.41 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pfh h ALA 73 CO 0.01 0.17 -0.03 0.28 0.00 0.00 0.00 179.25 179.68 1pfh h VAL 74 N 0.79 1.06 -0.58 0.00 2.07 -1.32 -1.39 116.25 116.89 1pfh h VAL 74 Ca 0.22 -0.43 0.12 0.00 0.82 0.00 0.00 66.70 67.42 1pfh h VAL 74 Cb -0.08 1.35 -0.10 0.00 -1.52 0.00 0.00 31.29 30.94 1pfh h VAL 74 CO -0.05 0.11 -0.00 -0.33 0.02 0.00 0.00 177.57 177.31 1pfh h GLU 75 N -0.28 0.11 0.58 1.57 5.08 -0.85 -0.12 114.58 120.67 1pfh h GLU 75 Ca -0.01 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 1pfh h GLU 75 Cb 0.25 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1pfh h GLU 75 CO 0.01 0.07 -0.42 1.25 -1.00 0.00 0.00 179.01 178.93 1pfh h HIS 76 N 0.11 -1.12 0.00 4.33 2.76 -0.86 -2.10 115.15 118.28 1pfh h HIS 76 Ca 0.30 -0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.40 1pfh h HIS 76 Cb 0.47 0.41 -0.01 0.00 1.55 0.00 0.00 27.41 29.83 1pfh h HIS 76 CO -0.35 -0.61 -0.30 -0.07 -1.30 0.00 0.00 177.93 175.30 1pfh h LEU 77 N -0.96 0.00 0.11 0.26 3.38 -0.77 0.18 115.31 117.52 1pfh h LEU 77 Ca -0.07 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 1pfh h LEU 77 Cb 0.80 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.55 1pfh h LEU 77 CO 0.03 0.30 -0.05 0.58 0.09 0.00 0.00 178.44 179.39 1pfh h VAL 78 N 0.00 1.06 -0.89 1.22 2.07 -1.00 -0.35 116.25 118.36 1pfh h VAL 78 Ca -0.00 -0.73 0.01 0.00 0.82 0.00 0.00 66.70 66.80 1pfh h VAL 78 Cb 0.56 1.52 -0.05 0.00 -1.52 0.00 0.00 31.29 31.80 1pfh h VAL 78 CO 0.04 0.17 0.59 0.11 0.02 0.00 0.00 177.57 178.50 1pfh h LYS 79 N -0.49 1.15 -0.43 1.57 1.57 -0.82 -1.94 116.57 117.18 1pfh h LYS 79 Ca -0.02 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1pfh h LYS 79 Cb 0.40 -0.26 -0.02 0.00 0.08 0.00 0.00 32.23 32.43 1pfh h LYS 79 CO 0.03 0.76 0.27 1.25 -0.57 0.00 0.00 179.45 181.19 1pfh h LEU 80 N 1.19 0.50 -0.85 2.94 6.46 -0.68 -0.56 115.31 124.30 1pfh h LEU 80 Ca 0.33 -0.03 0.05 0.00 -0.12 0.00 0.00 57.88 58.11 1pfh h LEU 80 Cb -0.11 -0.13 -0.06 0.00 -0.73 0.00 0.00 40.66 39.64 1pfh h LEU 80 CO -0.08 0.38 0.54 -0.03 -0.62 0.00 0.00 178.44 178.62 1pfh h MET 81 N 0.57 0.98 -0.64 1.25 4.05 -0.65 0.83 114.93 121.33 1pfh h MET 81 Ca 0.16 -0.06 -0.06 0.00 -0.28 0.00 0.00 59.70 59.46 1pfh h MET 81 Cb -0.04 -0.22 -0.03 0.00 -0.80 0.00 0.00 31.60 30.51 1pfh h MET 81 CO -0.03 0.65 0.17 0.00 0.23 0.00 0.00 176.91 177.93 1pfh h ALA 82 N 1.38 0.84 0.00 0.39 0.00 -0.66 -3.23 119.26 117.98 1pfh h ALA 82 Ca 0.36 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 1pfh h ALA 82 Cb 0.09 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1pfh h ALA 82 CO -0.14 0.54 -0.23 0.93 0.00 0.00 0.00 179.25 180.35 1pfh h GLU 83 N 0.94 0.00 -6.30 0.00 5.08 -0.74 -3.44 114.58 110.12 1pfh h GLU 83 Ca 0.20 0.00 -0.55 0.00 -1.00 0.00 0.00 59.36 58.01 1pfh h GLU 83 Cb 0.34 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 1pfh h GLU 83 CO -0.00 0.23 0.91 -0.51 -1.00 0.00 0.00 179.01 178.64 1pfh s LEU 84 N -6.39 4.29 0.00 1.33 1.43 0.25 -5.07 118.68 114.53 1pfh s LEU 84 Ca 0.04 2.07 0.07 0.00 -1.03 0.00 0.00 54.13 55.28 1pfh s LEU 84 Cb 0.07 -3.55 0.05 0.00 0.03 0.00 0.00 46.19 42.79 1pfh s LEU 84 CO 0.69 -0.78 0.71 -0.62 0.23 0.00 0.00 176.35 176.57