#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 1.41 -0.16 1.12 5.36 0.10 -5.00 117.98 120.81 1pfh s PHE 2 Ca 0.00 -0.28 -0.08 0.00 -0.96 0.00 0.00 56.93 55.61 1pfh s PHE 2 Cb 0.00 -0.89 0.06 0.00 -0.34 0.00 0.00 43.02 41.85 1pfh s PHE 2 CO 0.00 -0.01 0.37 -1.14 -1.46 0.00 0.00 175.22 172.99 1pfh s GLN 3 N -0.53 0.34 -0.15 10.12 -0.44 -1.26 -0.29 119.66 127.45 1pfh s GLN 3 Ca 0.06 0.77 0.00 0.00 -2.50 0.00 0.00 55.36 53.69 1pfh s GLN 3 Cb -0.06 -0.00 0.02 0.00 -1.64 0.00 0.00 33.01 31.33 1pfh s GLN 3 CO -0.00 -0.18 -0.13 -0.65 0.50 0.00 0.00 175.29 174.83 1pfh s GLN 4 N 1.57 2.17 -0.34 1.67 -0.21 -0.57 -4.98 119.66 118.97 1pfh s GLN 4 Ca -0.08 -0.55 -0.26 0.00 0.02 0.00 0.00 55.36 54.49 1pfh s GLN 4 Cb -0.09 -2.07 0.01 0.00 1.00 0.00 0.00 33.01 31.86 1pfh s GLN 4 CO -0.12 -0.26 0.95 -2.00 -2.12 0.00 0.00 175.29 171.74 1pfh s GLU 5 N 1.51 3.95 0.19 2.91 2.12 -1.26 -0.41 118.70 127.71 1pfh s GLU 5 Ca 0.04 0.76 0.03 0.00 0.36 0.00 0.00 54.97 56.16 1pfh s GLU 5 Cb -0.13 -3.76 -0.05 0.00 0.26 0.00 0.00 34.13 30.45 1pfh s GLU 5 CO -0.10 -0.88 -0.01 0.14 -0.54 0.00 0.00 175.26 173.87 1pfh s VAL 6 N 3.44 0.87 -0.12 3.70 -7.23 -0.26 -5.00 120.40 115.79 1pfh s VAL 6 Ca 0.40 -2.01 0.03 0.00 -1.81 0.00 0.00 61.98 58.58 1pfh s VAL 6 Cb -0.12 -2.17 0.01 0.00 0.56 0.00 0.00 36.38 34.66 1pfh s VAL 6 CO 0.16 -0.45 -0.21 0.42 -0.31 0.00 0.00 175.10 174.71 1pfh s THR 7 N -3.53 1.92 -0.43 5.32 -4.23 -1.26 -0.24 115.64 113.18 1pfh s THR 7 Ca 0.25 -0.90 -0.29 0.00 -1.18 0.00 0.00 61.69 59.57 1pfh s THR 7 Cb 0.05 -1.70 0.03 0.00 1.34 0.00 0.00 72.50 72.22 1pfh s THR 7 CO 0.05 0.52 1.11 -0.63 -0.54 0.00 0.00 174.62 175.14 1pfh s ILE 8 N 0.77 4.30 -0.81 2.99 1.01 -1.16 -4.88 121.20 123.43 1pfh s ILE 8 Ca -0.09 1.35 0.14 0.00 0.00 0.00 0.00 60.65 62.05 1pfh s ILE 8 Cb -0.16 -4.54 -0.12 0.00 0.01 0.00 0.00 42.46 37.65 1pfh s ILE 8 CO 0.00 -0.85 0.63 0.35 0.00 0.00 0.00 174.94 175.07 1pfh n THR 9 N 6.55 0.00 -1.68 2.92 -2.24 -1.26 -0.61 114.28 117.95 1pfh n THR 9 Ca 0.12 -0.22 -0.44 0.00 -2.27 0.00 0.00 64.05 61.24 1pfh n THR 9 Cb 0.48 1.04 -0.02 0.00 -2.10 0.00 0.00 70.33 69.74 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 -1.05 1.23 -0.28 6.98 0.00 -1.26 -4.87 120.51 121.25 1pfh n ALA 10 Ca 0.03 0.39 0.09 0.00 0.00 0.00 0.00 53.44 53.95 1pfh n ALA 10 Cb 0.23 -2.27 0.22 0.00 0.00 0.00 0.00 19.45 17.64 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 3.51 0.15 0.00 0.00 0.11 -1.97 -3.15 132.00 130.65 1pfh h PRO 11 Ca -0.45 -0.01 -0.15 0.00 0.11 0.00 0.00 66.00 65.50 1pfh h PRO 11 Cb 1.28 -0.03 -0.03 0.00 0.11 0.00 0.00 31.00 32.33 1pfh h PRO 11 CO 0.70 0.10 -1.56 0.27 -0.21 0.00 0.00 178.00 177.30 1pfh n ASN 12 N -5.29 3.12 0.00 -2.05 0.23 -1.26 -4.65 115.26 105.36 1pfh n ASN 12 Ca 0.17 -0.02 0.00 0.00 -0.53 0.00 0.00 54.58 54.20 1pfh n ASN 12 Cb 0.58 0.33 0.00 0.00 -2.08 0.00 0.00 39.78 38.60 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 2.73 0.84 0.00 4.83 0.00 -1.19 -2.96 105.19 109.44 1pfh n GLY 13 Ca -0.15 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.31 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 -0.08 0.99 4.32 -0.70 -4.87 117.00 116.66 1pfh n LEU 14 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 56.01 55.92 1pfh n LEU 14 Cb 0.00 0.00 -0.00 0.00 -1.62 0.00 0.00 43.42 41.80 1pfh n LEU 14 CO 0.00 0.00 0.73 0.71 -1.22 0.00 0.00 177.39 177.61 1pfh h THR 16 N 0.00 0.46 -0.02 -5.08 1.35 -1.89 0.18 112.91 107.91 1pfh h THR 16 Ca 0.00 0.00 -0.12 0.00 -0.55 0.00 0.00 66.41 65.74 1pfh h THR 16 Cb 0.00 0.46 0.01 0.00 -1.73 0.00 0.00 68.15 66.89 1pfh h THR 16 CO 0.00 0.00 -0.47 0.03 -0.25 0.00 0.00 175.52 174.83 1pfh h ARG 17 N -0.15 0.35 0.00 4.72 3.08 -2.00 -2.80 114.38 117.58 1pfh h ARG 17 Ca 0.17 -0.35 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 1pfh h ARG 17 Cb 0.40 0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 1pfh h ARG 17 CO -0.41 1.03 -0.14 -1.35 -1.07 0.00 0.00 179.97 178.03 1pfh h PRO 18 N -0.18 0.00 0.00 0.04 0.11 -1.93 -1.03 132.00 129.01 1pfh h PRO 18 Ca -0.05 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.05 1pfh h PRO 18 Cb 1.18 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 1pfh h PRO 18 CO 0.09 0.14 -0.01 0.00 -0.21 0.00 0.00 178.00 178.01 1pfh h ALA 19 N 1.86 1.20 -0.06 -0.75 0.00 -0.89 -2.40 119.26 118.21 1pfh h ALA 19 Ca -0.00 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.69 1pfh h ALA 19 Cb 0.28 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1pfh h ALA 19 CO 0.02 0.02 -0.83 0.00 0.00 0.00 0.00 179.25 178.46 1pfh h ALA 20 N 1.99 0.45 -0.42 0.00 0.00 -0.91 -2.84 119.26 117.52 1pfh h ALA 20 Ca -0.00 -0.64 0.06 0.00 0.00 0.00 0.00 54.91 54.32 1pfh h ALA 20 Cb 0.07 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 1pfh h ALA 20 CO 0.00 0.76 0.14 1.96 0.00 0.00 0.00 179.25 182.11 1pfh h GLN 21 N 0.31 0.29 -0.72 0.00 7.50 -1.47 -1.95 115.11 119.07 1pfh h GLN 21 Ca -0.06 -0.02 0.08 0.00 0.50 0.00 0.00 58.65 59.16 1pfh h GLN 21 Cb 1.43 -0.07 -0.07 0.00 0.05 0.00 0.00 27.48 28.83 1pfh h GLN 21 CO 0.15 0.19 0.39 0.35 -1.50 0.00 0.00 178.83 178.41 1pfh h PHE 22 N 0.30 0.71 0.21 2.96 3.57 -1.52 -2.45 116.94 120.72 1pfh h PHE 22 Ca 0.20 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.72 1pfh h PHE 22 Cb 0.20 -0.21 -0.00 0.00 2.79 0.00 0.00 35.95 38.73 1pfh h PHE 22 CO -0.16 0.30 -0.13 0.28 -2.23 0.00 0.00 178.31 176.36 1pfh h VAL 23 N 0.68 0.72 -0.15 1.41 2.07 -1.24 -1.97 116.25 117.77 1pfh h VAL 23 Ca 0.34 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.91 1pfh h VAL 23 Cb 0.29 0.72 -0.07 0.00 -1.52 0.00 0.00 31.29 30.71 1pfh h VAL 23 CO -0.23 0.00 -0.39 0.50 0.02 0.00 0.00 177.57 177.47 1pfh h LYS 24 N -0.34 -0.43 -0.52 1.57 3.11 -0.97 0.10 116.57 119.10 1pfh h LYS 24 Ca -0.02 0.03 0.02 0.00 -2.81 0.00 0.00 60.65 57.87 1pfh h LYS 24 Cb 0.28 0.10 -0.03 0.00 -1.00 0.00 0.00 32.23 31.58 1pfh h LYS 24 CO 0.02 -0.29 0.31 1.49 -2.81 0.00 0.00 179.45 178.17 1pfh h GLU 25 N -0.45 0.60 -0.97 1.90 4.57 -1.43 -2.80 114.58 115.99 1pfh h GLU 25 Ca 0.09 -0.04 0.04 0.00 -1.18 0.00 0.00 59.36 58.27 1pfh h GLU 25 Cb 0.60 -0.14 -0.06 0.00 -0.16 0.00 0.00 28.75 29.00 1pfh h GLU 25 CO -0.40 0.40 0.64 0.00 -1.18 0.00 0.00 179.01 178.46 1pfh h ALA 26 N 1.23 1.38 -1.00 2.92 0.00 -1.08 -2.39 119.26 120.32 1pfh h ALA 26 Ca 0.21 -0.04 0.22 0.00 0.00 0.00 0.00 54.91 55.30 1pfh h ALA 26 Cb 0.02 -0.34 -0.10 0.00 0.00 0.00 0.00 17.79 17.37 1pfh h ALA 26 CO -0.09 0.51 0.62 0.87 0.00 0.00 0.00 179.25 181.16 1pfh h LYS 27 N 1.21 0.57 0.00 0.00 1.57 -0.52 -2.90 116.57 116.51 1pfh h LYS 27 Ca 0.39 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 59.14 1pfh h LYS 27 Cb 0.04 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.22 1pfh h LYS 27 CO -0.13 0.38 0.00 0.41 -0.57 0.00 0.00 179.45 179.54 1pfh n GLY 28 N -1.39 -0.85 3.94 3.86 0.00 -0.90 -4.81 105.19 105.05 1pfh n GLY 28 Ca 0.24 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.00 3.42 -0.01 1.61 0.08 -1.10 -5.04 117.98 114.94 1pfh s PHE 29 Ca 0.25 0.01 -0.25 0.00 0.12 0.00 0.00 56.93 57.07 1pfh s PHE 29 Cb 0.12 -1.58 -0.18 0.00 -0.57 0.00 0.00 43.02 40.81 1pfh s PHE 29 CO 0.20 0.47 1.23 1.79 -0.10 0.00 0.00 175.22 178.80 1pfh h THR 30 N 1.37 1.03 -3.38 0.64 1.35 -1.89 -3.45 112.91 108.58 1pfh h THR 30 Ca -0.50 -0.87 -0.54 0.00 -0.55 0.00 0.00 66.41 63.94 1pfh h THR 30 Cb 1.22 1.56 0.09 0.00 -1.73 0.00 0.00 68.15 69.29 1pfh h THR 30 CO 0.63 0.20 0.81 -1.54 -0.25 0.00 0.00 175.52 175.38 1pfh n SER 31 N -4.98 3.69 -4.38 5.36 3.41 -1.26 -4.95 113.62 110.52 1pfh n SER 31 Ca -0.09 1.17 -0.45 0.00 -0.26 0.00 0.00 58.87 59.24 1pfh n SER 31 Cb 0.24 -1.58 -0.03 0.00 -0.26 0.00 0.00 64.21 62.58 1pfh n SER 31 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1pfh s GLU 32 N -0.96 3.48 -0.12 4.33 2.12 -1.26 -4.97 118.70 121.32 1pfh s GLU 32 Ca 0.61 -1.98 -0.31 0.00 0.36 0.00 0.00 54.97 53.65 1pfh s GLU 32 Cb -0.51 -4.57 -0.09 0.00 0.26 0.00 0.00 34.13 29.23 1pfh s GLU 32 CO 0.53 -1.51 2.06 -0.89 -0.54 0.00 0.00 175.26 174.91 1pfh n ILE 33 N 4.84 0.52 -3.71 -3.70 2.08 -1.26 -4.72 119.36 113.41 1pfh n ILE 33 Ca 0.12 -0.25 -0.38 0.00 0.56 0.00 0.00 62.75 62.81 1pfh n ILE 33 Cb 0.47 -2.20 -0.12 0.00 -0.75 0.00 0.00 39.64 37.04 1pfh n ILE 33 CO 0.00 0.00 0.00 0.42 0.56 0.00 0.00 176.55 177.53 1pfh s THR 34 N 5.94 4.41 -0.29 1.39 -4.23 -0.59 -0.53 115.64 121.75 1pfh s THR 34 Ca 0.96 -0.35 -0.09 0.00 -1.18 0.00 0.00 61.69 61.03 1pfh s THR 34 Cb -0.52 -3.18 -0.02 0.00 1.34 0.00 0.00 72.50 70.12 1pfh s THR 34 CO 0.43 0.18 0.14 -0.69 -0.54 0.00 0.00 174.62 174.14 1pfh s VAL 35 N 1.60 4.67 -0.16 2.29 1.01 -0.34 -1.12 120.40 128.35 1pfh s VAL 35 Ca 0.05 -0.23 -0.05 0.00 0.00 0.00 0.00 61.98 61.75 1pfh s VAL 35 Cb -0.16 -3.30 -0.03 0.00 0.00 0.00 0.00 36.38 32.89 1pfh s VAL 35 CO 0.05 0.18 -0.01 -0.89 0.00 0.00 0.00 175.10 174.42 1pfh s THR 36 N 1.65 4.10 -0.01 3.92 2.01 0.19 -1.71 115.64 125.78 1pfh s THR 36 Ca 0.06 -0.28 0.01 0.00 0.31 0.00 0.00 61.69 61.79 1pfh s THR 36 Cb -0.16 -2.81 0.00 0.00 0.01 0.00 0.00 72.50 69.54 1pfh s THR 36 CO 0.07 0.48 -0.04 -0.55 -0.69 0.00 0.00 174.62 173.89 1pfh s SER 37 N 0.39 0.59 -1.74 3.53 0.15 -0.94 -1.07 113.70 114.61 1pfh s SER 37 Ca -0.02 -0.08 -0.13 0.00 0.70 0.00 0.00 55.95 56.41 1pfh s SER 37 Cb -0.14 -0.12 0.13 0.00 -1.71 0.00 0.00 66.02 64.18 1pfh s SER 37 CO 0.02 0.03 0.33 -0.46 1.20 0.00 0.00 173.24 174.36 1pfh n ASN 38 N 3.22 -0.57 0.00 5.45 0.23 -1.26 -1.52 115.26 120.81 1pfh n ASN 38 Ca -0.16 -1.26 0.00 0.00 -0.53 0.00 0.00 54.58 52.63 1pfh n ASN 38 Cb 0.57 -1.60 0.00 0.00 -2.08 0.00 0.00 39.78 36.67 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 -1.75 1.80 3.68 4.83 0.00 -1.26 -4.99 105.19 107.49 1pfh n GLY 39 Ca -0.08 -0.32 -0.44 0.00 0.00 0.00 0.00 46.02 45.17 1pfh n GLY 39 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pfh n LYS 40 N 0.00 2.55 -3.67 1.61 5.02 -0.57 -4.97 118.16 118.12 1pfh n LYS 40 Ca 0.00 0.93 -0.39 0.00 -2.02 0.00 0.00 58.31 56.83 1pfh n LYS 40 Cb 0.00 -2.80 -0.10 0.00 -0.02 0.00 0.00 35.03 32.11 1pfh n LYS 40 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1pfh s SER 41 N 3.04 5.47 -0.14 4.39 0.15 -1.26 -2.21 113.70 123.13 1pfh s SER 41 Ca 0.85 -1.85 -0.05 0.00 0.70 0.00 0.00 55.95 55.60 1pfh s SER 41 Cb -0.56 -1.92 -0.04 0.00 -1.71 0.00 0.00 66.02 61.79 1pfh s SER 41 CO 0.42 -0.58 0.04 0.00 1.20 0.00 0.00 173.24 174.32 1pfh s ALA 42 N 1.28 3.40 -0.34 5.45 0.00 -0.70 -4.94 121.76 125.92 1pfh s ALA 42 Ca 0.06 -0.75 -0.29 0.00 0.00 0.00 0.00 51.96 50.97 1pfh s ALA 42 Cb -0.24 -1.75 -0.00 0.00 0.00 0.00 0.00 23.12 21.13 1pfh s ALA 42 CO -0.02 0.38 1.48 0.45 0.00 0.00 0.00 175.76 178.05 1pfh s SER 43 N -0.24 6.37 0.26 0.00 0.15 -1.26 -1.19 113.70 117.78 1pfh s SER 43 Ca 0.07 1.14 0.23 0.00 0.70 0.00 0.00 55.95 58.09 1pfh s SER 43 Cb -0.12 -2.54 1.00 0.00 -1.71 0.00 0.00 66.02 62.65 1pfh s SER 43 CO 0.02 -1.35 1.70 0.00 1.20 0.00 0.00 173.24 174.80 1pfh n ALA 44 N 8.65 1.57 0.24 5.45 0.00 0.31 -1.66 120.51 135.07 1pfh n ALA 44 Ca 0.17 0.10 0.12 0.00 0.00 0.00 0.00 53.44 53.84 1pfh n ALA 44 Cb 0.47 -1.37 0.49 0.00 0.00 0.00 0.00 19.45 19.03 1pfh n ALA 44 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1pfh h LYS 45 N 0.00 0.00 -5.06 0.00 1.57 -1.84 -3.37 116.57 107.87 1pfh h LYS 45 Ca 0.00 0.00 -0.65 0.00 -1.87 0.00 0.00 60.65 58.13 1pfh h LYS 45 Cb 0.31 0.00 -0.25 0.00 0.08 0.00 0.00 32.23 32.37 1pfh h LYS 45 CO 0.00 0.14 -0.69 0.45 -0.57 0.00 0.00 179.45 178.78 1pfh s SER 46 N -6.04 4.61 0.09 0.86 0.15 -0.67 -4.80 113.70 107.89 1pfh s SER 46 Ca 0.02 -0.29 -0.35 0.00 0.70 0.00 0.00 55.95 56.02 1pfh s SER 46 Cb 0.09 -1.79 -0.17 0.00 -1.71 0.00 0.00 66.02 62.44 1pfh s SER 46 CO 0.61 0.02 1.57 0.25 1.20 0.00 0.00 173.24 176.90 1pfh h LEU 47 N 7.80 -1.31 -1.25 3.45 5.85 -1.85 -1.77 115.31 126.23 1pfh h LEU 47 Ca -0.38 0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.38 1pfh h LEU 47 Cb 1.17 0.43 -0.01 0.00 0.37 0.00 0.00 40.66 42.62 1pfh h LEU 47 CO 0.60 -0.66 -0.11 -0.26 -0.34 0.00 0.00 178.44 177.67 1pfh h PHE 48 N -1.00 0.41 0.16 1.25 0.04 -1.96 -1.16 116.94 114.68 1pfh h PHE 48 Ca -0.06 -0.05 -0.01 0.00 2.80 0.00 0.00 57.97 60.65 1pfh h PHE 48 Cb 0.86 -0.11 0.00 0.00 2.20 0.00 0.00 35.95 38.90 1pfh h PHE 48 CO -0.23 0.49 -0.08 0.87 -0.60 0.00 0.00 178.31 178.77 1pfh h LYS 49 N 0.36 -0.21 -0.77 1.51 1.79 -1.78 -0.12 116.57 117.36 1pfh h LYS 49 Ca 0.07 0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.53 1pfh h LYS 49 Cb 0.42 0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 31.08 1pfh h LYS 49 CO 0.02 -0.06 0.39 1.25 -1.08 0.00 0.00 179.45 179.98 1pfh h LEU 50 N -0.31 0.99 -0.76 2.94 5.85 -0.82 -1.69 115.31 121.51 1pfh h LEU 50 Ca -0.02 -0.10 -0.07 0.00 0.84 0.00 0.00 57.88 58.52 1pfh h LEU 50 Cb 0.24 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.00 1pfh h LEU 50 CO 0.04 0.82 0.11 1.56 -0.34 0.00 0.00 178.44 180.63 1pfh h GLN 51 N 1.09 1.06 0.00 1.25 4.20 -1.05 -2.76 115.11 118.90 1pfh h GLN 51 Ca 0.27 -0.27 -0.12 0.00 0.06 0.00 0.00 58.65 58.59 1pfh h GLN 51 Cb 0.08 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 27.72 1pfh h GLN 51 CO -0.04 0.96 -0.56 0.00 -0.67 0.00 0.00 178.83 178.52 1pfh h THR 52 N 0.99 1.27 -0.43 -0.54 1.03 -0.78 -3.38 112.91 111.08 1pfh h THR 52 Ca 0.20 -2.01 0.05 0.00 -0.01 0.00 0.00 66.41 64.63 1pfh h THR 52 Cb 0.41 2.13 -0.08 0.00 -1.07 0.00 0.00 68.15 69.54 1pfh h THR 52 CO 0.01 0.55 -0.51 0.25 -0.01 0.00 0.00 175.52 175.81 1pfh h LEU 53 N 0.00 -1.73 0.00 0.00 5.85 -1.00 -3.48 115.31 114.96 1pfh h LEU 53 Ca -0.01 0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.94 1pfh h LEU 53 Cb 1.08 0.71 0.00 0.00 0.37 0.00 0.00 40.66 42.82 1pfh h LEU 53 CO 0.07 -0.35 0.00 0.61 -0.34 0.00 0.00 178.44 178.43 1pfh n GLY 54 N -1.33 1.33 2.93 3.75 0.00 -1.26 -4.97 105.19 105.65 1pfh n GLY 54 Ca -0.03 -0.70 -0.29 0.00 0.00 0.00 0.00 46.02 45.00 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 4.46 0.00 0.99 1.43 -1.26 -4.91 118.68 119.39 1pfh s LEU 55 Ca 0.00 -3.27 0.03 0.00 -1.03 0.00 0.00 54.13 49.86 1pfh s LEU 55 Cb 0.00 -1.64 -0.01 0.00 0.03 0.00 0.00 46.19 44.57 1pfh s LEU 55 CO 0.00 -0.19 0.11 1.07 0.23 0.00 0.00 176.35 177.57 1pfh n THR 56 N 2.76 0.00 -1.70 5.49 5.66 -1.26 -1.71 114.28 123.51 1pfh n THR 56 Ca 0.09 -1.22 -0.42 0.00 -3.05 0.00 0.00 64.05 59.46 1pfh n THR 56 Cb 0.33 0.52 -0.03 0.00 -1.55 0.00 0.00 70.33 69.60 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 -2.74 3.99 0.00 1.09 0.74 -1.16 -2.44 119.66 119.15 1pfh s GLN 57 Ca 0.15 2.47 0.00 0.00 0.05 0.00 0.00 55.36 58.03 1pfh s GLN 57 Cb 0.01 -4.17 0.00 0.00 1.10 0.00 0.00 33.01 29.94 1pfh s GLN 57 CO 0.11 -1.12 0.00 0.41 -0.55 0.00 0.00 175.29 174.14 1pfh n GLY 58 N 4.68 0.50 3.55 2.59 0.00 0.22 -5.01 105.19 111.72 1pfh n GLY 58 Ca 0.21 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.20 3.42 -0.38 2.61 -4.23 -1.02 -4.83 115.64 109.00 1pfh s THR 59 Ca 0.00 0.21 -0.27 0.00 -1.18 0.00 0.00 61.69 60.45 1pfh s THR 59 Cb 0.00 -4.10 -0.06 0.00 1.34 0.00 0.00 72.50 69.68 1pfh s THR 59 CO 0.00 -1.07 2.32 -0.69 -0.54 0.00 0.00 174.62 174.64 1pfh s VAL 60 N 8.58 3.02 -0.32 2.29 1.01 -1.26 -2.98 120.40 130.73 1pfh s VAL 60 Ca 0.62 0.02 -0.08 0.00 0.00 0.00 0.00 61.98 62.54 1pfh s VAL 60 Cb -0.12 -3.04 0.01 0.00 0.00 0.00 0.00 36.38 33.24 1pfh s VAL 60 CO 0.19 -0.03 0.13 0.68 0.00 0.00 0.00 175.10 176.06 1pfh s VAL 61 N 10.55 4.21 -0.47 2.92 -7.23 0.67 -4.28 120.40 126.76 1pfh s VAL 61 Ca 0.98 -0.73 -0.15 0.00 -1.81 0.00 0.00 61.98 60.27 1pfh s VAL 61 Cb -0.23 -3.23 0.08 0.00 0.56 0.00 0.00 36.38 33.55 1pfh s VAL 61 CO 0.30 -0.02 0.40 -0.89 -0.31 0.00 0.00 175.10 174.57 1pfh s THR 62 N 1.52 5.20 -0.52 5.32 2.01 -0.23 -1.10 115.64 127.83 1pfh s THR 62 Ca 0.02 -1.09 -0.17 0.00 0.31 0.00 0.00 61.69 60.76 1pfh s THR 62 Cb -0.18 -4.12 0.10 0.00 0.01 0.00 0.00 72.50 68.32 1pfh s THR 62 CO 0.04 -0.59 0.51 -0.63 -0.69 0.00 0.00 174.62 173.26 1pfh s ILE 63 N 1.63 5.13 -0.09 1.82 1.01 0.46 -0.64 121.20 130.51 1pfh s ILE 63 Ca 0.04 -1.18 -0.05 0.00 0.00 0.00 0.00 60.65 59.46 1pfh s ILE 63 Cb -0.24 -4.29 -0.04 0.00 0.01 0.00 0.00 42.46 37.90 1pfh s ILE 63 CO 0.06 -0.81 0.09 -0.44 0.00 0.00 0.00 174.94 173.85 1pfh s SER 64 N 3.19 5.96 -0.07 3.58 0.01 -0.28 -1.51 113.70 124.59 1pfh s SER 64 Ca 0.06 0.33 -0.09 0.00 1.31 0.00 0.00 55.95 57.56 1pfh s SER 64 Cb -0.26 -1.84 0.02 0.00 0.21 0.00 0.00 66.02 64.15 1pfh s SER 64 CO 0.06 0.38 0.23 0.00 0.41 0.00 0.00 173.24 174.32 1pfh s ALA 65 N -1.02 -0.58 -0.12 1.44 0.00 0.61 -1.54 121.76 120.56 1pfh s ALA 65 Ca 0.16 0.55 -0.04 0.00 0.00 0.00 0.00 51.96 52.63 1pfh s ALA 65 Cb -0.12 -0.29 0.05 0.00 0.00 0.00 0.00 23.12 22.76 1pfh s ALA 65 CO 0.05 -0.14 0.08 -2.00 0.00 0.00 0.00 175.76 173.76 1pfh s GLU 66 N -0.18 0.00 0.00 0.00 2.12 -1.26 0.00 118.70 119.38 1pfh s GLU 66 Ca -0.03 0.12 0.00 0.00 0.36 0.00 0.00 54.97 55.42 1pfh s GLU 66 Cb -0.03 -1.26 0.00 0.00 0.26 0.00 0.00 34.13 33.11 1pfh s GLU 66 CO 0.01 -0.52 0.00 0.41 -0.54 0.00 0.00 175.26 174.61 1pfh n GLY 67 N 5.29 -0.67 0.07 -1.50 0.00 -1.26 -4.44 105.19 102.68 1pfh n GLY 67 Ca -0.05 -0.50 -0.07 0.00 0.00 0.00 0.00 46.02 45.40 1pfh n GLY 67 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1pfh h GLU 68 N 0.00 0.00 0.00 1.61 4.81 -1.99 -3.37 114.58 115.63 1pfh h GLU 68 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1pfh h GLU 68 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 1pfh h GLU 68 CO 0.00 0.23 0.00 -0.40 -0.73 0.00 0.00 179.01 178.11 1pfh n ASP 69 N -4.64 0.00 -0.32 1.04 5.68 -1.26 -4.49 116.55 112.56 1pfh n ASP 69 Ca -0.09 -1.05 -0.02 0.00 -0.50 0.00 0.00 54.79 53.13 1pfh n ASP 69 Cb 0.27 0.00 0.04 0.00 -1.14 0.00 0.00 41.12 40.29 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 0.00 -0.05 -0.13 0.11 4.11 -1.92 0.28 114.58 116.99 1pfh h GLU 70 Ca 0.00 0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.45 1pfh h GLU 70 Cb 0.00 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 1pfh h GLU 70 CO 0.00 -0.03 0.04 -0.56 0.07 0.00 0.00 179.01 178.53 1pfh h GLN 71 N -0.05 0.10 0.02 1.06 -0.00 -1.92 -1.68 115.11 112.64 1pfh h GLN 71 Ca 0.32 -0.01 -0.23 0.00 -0.00 0.00 0.00 58.65 58.74 1pfh h GLN 71 Cb 0.59 -0.02 -0.00 0.00 -0.00 0.00 0.00 27.48 28.05 1pfh h GLN 71 CO -0.89 0.06 -0.98 0.87 -0.00 0.00 0.00 178.83 177.89 1pfh h LYS 72 N 0.10 0.34 -0.06 0.06 1.57 -1.65 -1.50 116.57 115.43 1pfh h LYS 72 Ca 0.05 -0.39 0.03 0.00 -1.87 0.00 0.00 60.65 58.47 1pfh h LYS 72 Cb 0.03 0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.43 1pfh h LYS 72 CO -0.06 1.09 -0.11 0.00 -0.57 0.00 0.00 179.45 179.80 1pfh h ALA 73 N 0.77 -0.07 -0.27 3.86 0.00 -0.33 0.25 119.26 123.46 1pfh h ALA 73 Ca -0.08 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 1pfh h ALA 73 Cb 1.63 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 19.62 1pfh h ALA 73 CO 0.16 -0.58 -0.02 0.28 0.00 0.00 0.00 179.25 179.09 1pfh h VAL 74 N -0.16 1.26 -0.28 0.00 2.07 -1.28 -1.61 116.25 116.25 1pfh h VAL 74 Ca 0.06 -0.96 0.06 0.00 0.82 0.00 0.00 66.70 66.68 1pfh h VAL 74 Cb 0.24 1.36 -0.06 0.00 -1.52 0.00 0.00 31.29 31.31 1pfh h VAL 74 CO -0.15 0.30 -0.13 -0.08 0.02 0.00 0.00 177.57 177.53 1pfh h GLU 75 N 0.26 -0.09 0.14 1.57 4.81 -1.04 -0.34 114.58 119.88 1pfh h GLU 75 Ca 0.07 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1pfh h GLU 75 Cb 0.45 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.85 1pfh h GLU 75 CO 0.02 -0.06 -0.10 1.25 -0.73 0.00 0.00 179.01 179.39 1pfh h HIS 76 N -0.09 -0.25 0.00 0.92 2.76 -0.89 -2.86 115.15 114.73 1pfh h HIS 76 Ca 0.15 -0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.25 1pfh h HIS 76 Cb 0.32 0.09 -0.01 0.00 1.55 0.00 0.00 27.41 29.36 1pfh h HIS 76 CO -0.33 -0.15 -0.29 -0.07 -1.30 0.00 0.00 177.93 175.78 1pfh h LEU 77 N -0.24 0.00 -0.39 0.26 3.38 -0.79 -0.26 115.31 117.27 1pfh h LEU 77 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1pfh h LEU 77 Cb 0.21 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1pfh h LEU 77 CO 0.00 0.29 0.25 0.58 0.09 0.00 0.00 178.44 179.66 1pfh h VAL 78 N 0.00 1.10 -0.01 1.22 2.07 -0.97 -2.70 116.25 116.96 1pfh h VAL 78 Ca -0.00 -0.18 -0.12 0.00 0.82 0.00 0.00 66.70 67.22 1pfh h VAL 78 Cb 0.52 0.53 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1pfh h VAL 78 CO 0.04 0.09 -0.57 0.11 0.02 0.00 0.00 177.57 177.26 1pfh h LYS 79 N 0.52 0.03 0.26 1.57 1.57 -1.00 -1.05 116.57 118.47 1pfh h LYS 79 Ca 0.14 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1pfh h LYS 79 Cb -0.06 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.25 1pfh h LYS 79 CO -0.03 0.59 -0.14 -0.07 -0.57 0.00 0.00 179.45 179.22 1pfh h LEU 80 N 0.02 -0.35 -0.51 2.94 3.38 -1.07 -1.10 115.31 118.63 1pfh h LEU 80 Ca -0.01 0.02 0.09 0.00 0.09 0.00 0.00 57.88 58.07 1pfh h LEU 80 Cb 1.02 0.10 -0.07 0.00 0.09 0.00 0.00 40.66 41.79 1pfh h LEU 80 CO 0.08 -0.24 0.09 -0.03 0.09 0.00 0.00 178.44 178.43 1pfh h MET 81 N -0.38 0.22 -0.79 1.13 4.05 -1.12 -0.64 114.93 117.40 1pfh h MET 81 Ca -0.03 -0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.34 1pfh h MET 81 Cb 0.31 -0.05 -0.04 0.00 -0.80 0.00 0.00 31.60 31.02 1pfh h MET 81 CO 0.04 0.15 0.33 0.00 0.23 0.00 0.00 176.91 177.66 1pfh h ALA 82 N 1.41 1.02 -0.00 0.39 0.00 -1.10 -3.15 119.26 117.83 1pfh h ALA 82 Ca 0.26 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1pfh h ALA 82 Cb 0.36 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1pfh h ALA 82 CO -0.34 0.63 -0.50 0.39 0.00 0.00 0.00 179.25 179.43 1pfh n GLU 83 N -4.31 0.00 -1.95 0.00 1.02 -0.43 -4.85 120.64 110.13 1pfh n GLU 83 Ca 0.07 -0.00 -0.38 0.00 -0.02 0.00 0.00 57.16 56.83 1pfh n GLU 83 Cb 0.17 -1.50 0.02 0.00 -0.02 0.00 0.00 31.44 30.11 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 -3.00 3.97 0.00 -4.62 1.43 -0.30 -5.07 118.68 111.09 1pfh s LEU 84 Ca 0.11 2.63 0.21 0.00 -1.03 0.00 0.00 54.13 56.06 1pfh s LEU 84 Cb 0.18 -4.18 0.17 0.00 0.03 0.00 0.00 46.19 42.38 1pfh s LEU 84 CO 0.70 -1.25 1.18 -0.62 0.23 0.00 0.00 176.35 176.59