#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fi6 s LYS 7 N 0.00 0.75 -0.05 -0.99 1.02 -1.26 -5.14 119.74 114.07 1fi6 s LYS 7 Ca 0.00 1.12 -0.30 0.00 0.02 0.00 0.00 55.97 56.81 1fi6 s LYS 7 Cb 0.00 0.24 -0.03 0.00 -0.52 0.00 0.00 37.83 37.52 1fi6 s LYS 7 CO 0.00 -0.13 1.19 0.42 -0.92 0.00 0.00 175.35 175.91 1fi6 s ILE 8 N 1.13 4.28 -0.07 2.17 1.01 -1.26 -5.03 121.20 123.43 1fi6 s ILE 8 Ca -0.06 1.60 -0.17 0.00 0.00 0.00 0.00 60.65 62.03 1fi6 s ILE 8 Cb -0.05 -4.03 -0.05 0.00 0.01 0.00 0.00 42.46 38.34 1fi6 s ILE 8 CO -0.12 0.01 0.44 -0.89 0.00 0.00 0.00 174.94 174.39 1fi6 s THR 9 N 2.08 5.12 0.27 2.92 2.01 -1.26 -4.92 115.64 121.86 1fi6 s THR 9 Ca 0.56 0.90 -0.03 0.00 0.31 0.00 0.00 61.69 63.43 1fi6 s THR 9 Cb -0.25 -3.77 0.31 0.00 0.01 0.00 0.00 72.50 68.80 1fi6 s THR 9 CO 0.22 0.43 1.63 -0.78 -0.69 0.00 0.00 174.62 175.43 1fi6 h ASP 10 N 5.93 -0.25 -0.45 3.53 3.58 -1.97 0.78 116.42 127.57 1fi6 h ASP 10 Ca -0.45 0.21 0.09 0.00 0.42 0.00 0.00 57.03 57.30 1fi6 h ASP 10 Cb 1.19 0.34 -0.08 0.00 1.72 0.00 0.00 39.33 42.50 1fi6 h ASP 10 CO 0.70 -0.19 -0.09 -0.33 -2.88 0.00 0.00 179.24 176.45 1fi6 h GLU 11 N 0.13 0.02 -0.38 0.28 3.07 -1.98 0.49 114.58 116.21 1fi6 h GLU 11 Ca 0.49 -0.00 -0.11 0.00 -0.50 0.00 0.00 59.36 59.23 1fi6 h GLU 11 Cb 0.93 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.82 1fi6 h GLU 11 CO -0.70 0.01 -0.21 1.96 -1.40 0.00 0.00 179.01 178.67 1fi6 h GLN 12 N 0.02 0.81 -0.01 2.33 7.50 -1.05 0.58 115.11 125.29 1fi6 h GLN 12 Ca 0.22 -0.36 0.03 0.00 0.50 0.00 0.00 58.65 59.04 1fi6 h GLN 12 Cb 0.33 -0.02 -0.05 0.00 0.05 0.00 0.00 27.48 27.79 1fi6 h GLN 12 CO -0.44 0.99 -0.31 -0.09 -1.50 0.00 0.00 178.83 177.48 1fi6 h ARG 13 N 0.60 -0.44 -0.41 1.46 1.12 0.19 0.31 114.38 117.21 1fi6 h ARG 13 Ca 0.08 0.03 -0.15 0.00 -1.11 0.00 0.00 59.98 58.83 1fi6 h ARG 13 Cb 0.77 0.10 -0.01 0.00 -0.01 0.00 0.00 29.97 30.82 1fi6 h ARG 13 CO 0.06 -0.29 -0.34 -0.56 -3.11 0.00 0.00 179.97 175.73 1fi6 h GLN 14 N -0.46 0.95 -0.64 0.20 3.07 -0.07 -2.70 115.11 115.46 1fi6 h GLN 14 Ca 0.06 -0.47 0.13 0.00 0.09 0.00 0.00 58.65 58.47 1fi6 h GLN 14 Cb 0.55 0.00 -0.12 0.00 0.08 0.00 0.00 27.48 28.00 1fi6 h GLN 14 CO -0.27 1.13 -0.11 -0.92 0.09 0.00 0.00 178.83 178.75 1fi6 h TYR 15 N 0.79 -0.24 -0.14 0.06 3.20 0.12 -0.23 116.97 120.53 1fi6 h TYR 15 Ca 0.08 0.05 -0.09 0.00 3.14 0.00 0.00 58.73 61.91 1fi6 h TYR 15 Cb 0.92 0.21 0.00 0.00 1.54 0.00 0.00 36.73 39.40 1fi6 h TYR 15 CO 0.06 -0.25 -0.25 0.10 -1.64 0.00 0.00 178.16 176.18 1fi6 h TYR 16 N 0.03 0.52 -0.75 -3.82 -0.00 -0.39 -3.22 116.97 109.34 1fi6 h TYR 16 Ca 0.32 -0.18 0.16 0.00 0.00 0.00 0.00 58.73 59.03 1fi6 h TYR 16 Cb 0.50 -0.10 -0.11 0.00 0.00 0.00 0.00 36.73 37.03 1fi6 h TYR 16 CO -0.47 0.87 0.23 0.28 -0.00 0.00 0.00 178.16 179.07 1fi6 h VAL 17 N 0.01 0.55 -1.27 -0.90 2.07 -0.99 0.17 116.25 115.90 1fi6 h VAL 17 Ca 0.01 -0.11 0.43 0.00 0.82 0.00 0.00 66.70 67.85 1fi6 h VAL 17 Cb 0.83 0.19 -0.14 0.00 -1.52 0.00 0.00 31.29 30.66 1fi6 h VAL 17 CO 0.06 0.06 0.80 0.78 0.02 0.00 0.00 177.57 179.28 1fi6 h ASN 18 N 0.32 0.27 0.00 0.57 4.21 -1.08 0.33 115.58 120.21 1fi6 h ASN 18 Ca 0.43 0.16 -0.15 0.00 1.21 0.00 0.00 56.30 57.95 1fi6 h ASN 18 Cb 0.72 0.15 -0.02 0.00 -1.12 0.00 0.00 38.32 38.05 1fi6 h ASN 18 CO -0.48 -0.22 -1.32 0.00 -1.29 0.00 0.00 177.43 174.12 1fi6 n GLN 19 N -4.79 0.53 0.30 0.81 6.02 -0.03 -4.49 117.38 115.74 1fi6 n GLN 19 Ca 0.37 0.34 0.16 0.00 -0.01 0.00 0.00 57.00 57.86 1fi6 n GLN 19 Cb 1.40 -1.55 0.92 0.00 1.02 0.00 0.00 30.24 32.03 1fi6 n GLN 19 CO 0.00 0.00 0.00 0.74 -1.01 0.00 0.00 177.06 176.79 1fi6 h PHE 20 N -1.00 0.00 -1.16 1.08 -1.00 -1.12 -2.91 116.94 110.83 1fi6 h PHE 20 Ca -0.22 0.00 0.41 0.00 2.81 0.00 0.00 57.97 60.96 1fi6 h PHE 20 Cb 1.09 0.00 -0.15 0.00 3.61 0.00 0.00 35.95 40.50 1fi6 h PHE 20 CO -0.23 0.03 0.70 1.57 -1.61 0.00 0.00 178.31 178.77 1fi6 h LYS 21 N 0.00 0.11 0.00 1.51 2.10 -0.49 1.00 116.57 120.80 1fi6 h LYS 21 Ca -0.00 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1fi6 h LYS 21 Cb 0.11 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.41 1fi6 h LYS 21 CO 0.00 0.07 0.16 2.41 -2.00 0.00 0.00 179.45 180.09 1fi6 n THR 22 N -4.94 1.31 0.00 0.07 -1.04 -1.10 -2.93 114.28 105.65 1fi6 n THR 22 Ca 0.36 0.53 0.00 0.00 -2.04 0.00 0.00 64.05 62.91 1fi6 n THR 22 Cb 1.30 -1.53 0.00 0.00 -1.82 0.00 0.00 70.33 68.27 1fi6 n THR 22 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 1fi6 n ILE 23 N -1.46 0.00 -3.43 12.58 5.41 0.30 -4.97 119.36 127.79 1fi6 n ILE 23 Ca -0.00 0.00 -0.27 0.00 1.00 0.00 0.00 62.75 63.48 1fi6 n ILE 23 Cb 0.16 -0.05 -0.08 0.00 -0.71 0.00 0.00 39.64 38.96 1fi6 n ILE 23 CO 0.00 0.00 0.00 1.67 0.00 0.00 0.00 176.55 178.22 1fi6 n GLN 24 N -1.61 2.50 -0.11 0.38 -0.06 0.16 -4.58 117.38 114.05 1fi6 n GLN 24 Ca 0.00 -4.66 -0.12 0.00 -2.00 0.00 0.00 57.00 50.22 1fi6 n GLN 24 Cb 0.00 -2.25 -0.03 0.00 -4.06 0.00 0.00 30.24 23.90 1fi6 n GLN 24 CO 0.00 0.00 0.00 -1.00 -0.20 0.00 0.00 177.06 175.86 1fi6 h PRO 25 N 4.21 0.75 0.00 3.69 0.13 -1.73 -3.36 132.00 135.69 1fi6 h PRO 25 Ca 0.20 -0.35 -0.37 0.00 -0.87 0.00 0.00 66.00 64.61 1fi6 h PRO 25 Cb 0.67 -0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.70 1fi6 h PRO 25 CO 0.83 0.97 -0.34 -3.47 -0.23 0.00 0.00 178.00 175.76 1fi6 n ASP 26 N -4.27 -0.03 0.00 1.44 2.03 -1.26 -4.95 116.55 109.50 1fi6 n ASP 26 Ca -0.03 -2.61 0.02 0.00 0.52 0.00 0.00 54.79 52.70 1fi6 n ASP 26 Cb 0.44 1.09 0.09 0.00 -0.72 0.00 0.00 41.12 42.02 1fi6 n ASP 26 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1fi6 n LEU 27 N 0.00 0.00 -2.17 -2.67 4.77 -1.26 -2.36 117.00 113.30 1fi6 n LEU 27 Ca 0.03 0.39 -0.28 0.00 -0.03 0.00 0.00 56.01 56.12 1fi6 n LEU 27 Cb 0.45 -0.39 0.08 0.00 -2.33 0.00 0.00 43.42 41.22 1fi6 n LEU 27 CO 0.23 -0.34 1.36 -3.20 -1.33 0.00 0.00 177.39 174.11 1fi6 n ASN 28 N -1.39 6.88 -3.85 -1.43 4.05 -1.26 -4.66 115.26 113.59 1fi6 n ASN 28 Ca 0.01 -3.54 -0.13 0.00 0.45 0.00 0.00 54.58 51.38 1fi6 n ASN 28 Cb 0.04 -0.98 -0.14 0.00 1.23 0.00 0.00 39.78 39.93 1fi6 n ASN 28 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 177.26 173.38 1fi6 s GLY 29 N -1.17 0.02 -0.05 8.20 0.00 -1.00 -4.99 107.32 108.33 1fi6 s GLY 29 Ca 0.54 0.05 0.02 0.00 0.00 0.00 0.00 44.72 45.32 1fi6 s GLY 29 CO 0.00 0.11 -0.08 -1.36 0.00 0.00 0.00 173.10 171.77 1fi6 s PHE 30 N 0.17 1.05 -0.22 1.90 0.08 -1.26 -2.42 117.98 117.28 1fi6 s PHE 30 Ca -0.01 -0.34 -0.06 0.00 0.12 0.00 0.00 56.93 56.64 1fi6 s PHE 30 Cb -0.02 -0.82 -0.02 0.00 -0.57 0.00 0.00 43.02 41.58 1fi6 s PHE 30 CO -0.00 -0.21 0.03 0.42 -0.10 0.00 0.00 175.22 175.35 1fi6 s ILE 31 N 0.72 4.06 0.60 0.64 1.01 0.19 -4.86 121.20 123.56 1fi6 s ILE 31 Ca -0.12 -0.27 -0.16 0.00 0.00 0.00 0.00 60.65 60.10 1fi6 s ILE 31 Cb -0.14 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.43 1fi6 s ILE 31 CO 0.02 0.39 1.08 -2.16 0.00 0.00 0.00 174.94 174.27 1fi6 s PRO 32 N 1.28 3.22 0.45 2.79 0.04 -1.26 0.61 135.00 142.12 1fi6 s PRO 32 Ca 0.04 1.33 0.27 0.00 0.04 0.00 0.00 61.00 62.68 1fi6 s PRO 32 Cb -0.15 -2.01 1.32 0.00 0.04 0.00 0.00 34.50 33.70 1fi6 s PRO 32 CO 0.02 -0.91 1.72 0.78 0.04 0.00 0.00 177.00 178.65 1fi6 h GLY 33 N 0.53 0.95 0.33 0.56 0.00 -1.96 -1.01 103.07 102.48 1fi6 h GLY 33 Ca -0.47 -0.13 0.03 0.00 0.00 0.00 0.00 47.33 46.75 1fi6 h GLY 33 CO 0.56 -0.19 -0.33 0.23 0.00 0.00 0.00 176.54 176.81 1fi6 h SER 34 N 0.20 -0.99 -0.07 0.19 0.87 -1.92 0.15 113.55 111.98 1fi6 h SER 34 Ca 0.67 0.12 -0.00 0.00 -1.23 0.00 0.00 61.79 61.35 1fi6 h SER 34 Cb 2.08 0.39 -0.00 0.00 -0.44 0.00 0.00 62.40 64.43 1fi6 h SER 34 CO -0.27 -0.41 0.03 0.00 -0.53 0.00 0.00 176.83 175.66 1fi6 h ALA 35 N 0.15 0.09 -0.70 6.23 0.00 -1.55 -2.37 119.26 121.11 1fi6 h ALA 35 Ca 0.05 -0.09 0.14 0.00 0.00 0.00 0.00 54.91 55.01 1fi6 h ALA 35 Cb 0.58 -0.03 -0.10 0.00 0.00 0.00 0.00 17.79 18.24 1fi6 h ALA 35 CO -0.24 -0.33 0.19 0.00 0.00 0.00 0.00 179.25 178.87 1fi6 h ALA 36 N 0.88 0.90 0.23 0.00 0.00 -1.24 0.57 119.26 120.60 1fi6 h ALA 36 Ca 0.02 0.15 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1fi6 h ALA 36 Cb 0.15 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1fi6 h ALA 36 CO -0.00 -0.30 -0.18 0.87 0.00 0.00 0.00 179.25 179.64 1fi6 h LYS 37 N 0.30 -0.40 0.05 0.00 6.56 -0.46 0.39 116.57 123.01 1fi6 h LYS 37 Ca 0.38 0.03 -0.00 0.00 -1.06 0.00 0.00 60.65 60.00 1fi6 h LYS 37 Cb 0.61 0.09 0.00 0.00 -0.57 0.00 0.00 32.23 32.36 1fi6 h LYS 37 CO -0.45 -0.27 -0.02 0.93 -2.06 0.00 0.00 179.45 177.58 1fi6 h GLU 38 N -0.41 -0.06 0.16 3.15 5.08 -0.78 0.84 114.58 122.54 1fi6 h GLU 38 Ca -0.01 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1fi6 h GLU 38 Cb 0.37 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.60 1fi6 h GLU 38 CO -0.01 0.09 -0.29 0.35 -1.00 0.00 0.00 179.01 178.16 1fi6 h PHE 39 N -0.21 -0.77 -0.06 4.33 3.04 0.19 -0.67 116.94 122.79 1fi6 h PHE 39 Ca -0.01 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.95 1fi6 h PHE 39 Cb 0.18 0.32 -0.00 0.00 2.56 0.00 0.00 35.95 39.01 1fi6 h PHE 39 CO -0.03 -0.40 0.01 0.74 -2.02 0.00 0.00 178.31 176.62 1fi6 h PHE 40 N -0.53 0.10 -0.91 0.41 -1.00 -0.19 -2.95 116.94 111.87 1fi6 h PHE 40 Ca 0.02 -0.01 0.21 0.00 2.81 0.00 0.00 57.97 61.00 1fi6 h PHE 40 Cb 0.54 -0.03 -0.12 0.00 3.61 0.00 0.00 35.95 39.95 1fi6 h PHE 40 CO -0.24 0.30 0.45 1.15 -1.61 0.00 0.00 178.31 178.35 1fi6 h THR 41 N -0.12 0.54 -0.61 -1.55 2.02 0.88 0.97 112.91 115.03 1fi6 h THR 41 Ca 0.02 -0.17 0.12 0.00 0.77 0.00 0.00 66.41 67.15 1fi6 h THR 41 Cb 0.25 0.01 -0.04 0.00 -1.74 0.00 0.00 68.15 66.63 1fi6 h THR 41 CO 0.00 0.09 0.42 0.11 0.37 0.00 0.00 175.52 176.51 1fi6 h LYS 42 N 0.48 0.32 0.01 6.66 1.79 -0.94 -1.69 116.57 123.21 1fi6 h LYS 42 Ca 0.56 -0.02 -0.00 0.00 -2.18 0.00 0.00 60.65 59.01 1fi6 h LYS 42 Cb 1.02 -0.07 0.00 0.00 -1.58 0.00 0.00 32.23 31.60 1fi6 h LYS 42 CO -0.49 0.21 -0.00 1.03 -1.08 0.00 0.00 179.45 179.12 1fi6 h SER 43 N 0.33 -0.01 0.00 0.86 0.87 0.99 -3.48 113.55 113.11 1fi6 h SER 43 Ca 0.29 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.74 1fi6 h SER 43 Cb 0.69 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.65 1fi6 h SER 43 CO -0.07 0.10 0.00 1.17 -0.53 0.00 0.00 176.83 177.50 1fi6 n LYS 44 N -5.04 0.00 -1.60 2.24 4.81 -0.63 -5.13 118.16 112.81 1fi6 n LYS 44 Ca -0.07 0.00 -0.55 0.00 -0.87 0.00 0.00 58.31 56.82 1fi6 n LYS 44 Cb 0.08 0.00 -0.07 0.00 0.02 0.00 0.00 35.03 35.06 1fi6 n LYS 44 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 1fi6 n LEU 45 N 0.00 1.43 -4.75 3.14 4.32 -1.26 -4.87 117.00 115.01 1fi6 n LEU 45 Ca 0.00 1.12 -0.41 0.00 -0.02 0.00 0.00 56.01 56.70 1fi6 n LEU 45 Cb 0.00 -1.12 -0.02 0.00 -1.62 0.00 0.00 43.42 40.66 1fi6 n LEU 45 CO 0.00 -1.10 1.06 -2.16 -1.22 0.00 0.00 177.39 173.97 1fi6 s PRO 46 N 0.97 4.30 0.57 3.23 0.04 -1.26 -4.39 135.00 138.46 1fi6 s PRO 46 Ca 0.89 2.25 0.44 0.00 0.04 0.00 0.00 61.00 64.62 1fi6 s PRO 46 Cb -1.05 -3.11 1.56 0.00 0.04 0.00 0.00 34.50 31.93 1fi6 s PRO 46 CO 0.53 -0.35 1.54 0.82 0.04 0.00 0.00 177.00 179.58 1fi6 h ILE 47 N 3.46 0.04 0.00 0.56 5.03 -1.93 -2.77 117.51 121.91 1fi6 h ILE 47 Ca -0.46 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.28 1fi6 h ILE 47 Cb 1.22 0.05 0.00 0.00 -3.03 0.00 0.00 36.82 35.06 1fi6 h ILE 47 CO 0.75 0.00 0.00 -0.11 -0.68 0.00 0.00 178.15 178.11 1fi6 n LEU 48 N -3.81 0.00 0.07 1.44 -0.00 -1.26 -1.72 117.00 111.72 1fi6 n LEU 48 Ca 0.38 0.51 0.10 0.00 -0.00 0.00 0.00 56.01 57.01 1fi6 n LEU 48 Cb 1.84 -0.01 0.56 0.00 -0.00 0.00 0.00 43.42 45.82 1fi6 n LEU 48 CO 0.40 -0.01 1.14 -0.33 -0.00 0.00 0.00 177.39 178.59 1fi6 h GLU 49 N 0.00 0.22 -0.49 1.96 5.08 -1.89 0.17 114.58 119.63 1fi6 h GLU 49 Ca 0.00 -0.01 0.14 0.00 -1.00 0.00 0.00 59.36 58.49 1fi6 h GLU 49 Cb 0.00 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 1fi6 h GLU 49 CO 0.00 0.15 0.67 -0.07 -1.00 0.00 0.00 179.01 178.76 1fi6 h LEU 50 N 0.23 0.00 0.25 1.33 4.07 -1.22 0.29 115.31 120.26 1fi6 h LEU 50 Ca 0.15 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 58.10 1fi6 h LEU 50 Cb 0.30 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.04 1fi6 h LEU 50 CO -0.03 0.00 -0.12 -1.28 -1.08 0.00 0.00 178.44 175.93 1fi6 h SER 51 N 0.00 -0.29 -0.75 -0.43 0.87 0.24 -2.96 113.55 110.24 1fi6 h SER 51 Ca 0.23 -0.24 0.14 0.00 -1.23 0.00 0.00 61.79 60.69 1fi6 h SER 51 Cb 1.57 0.07 -0.09 0.00 -0.44 0.00 0.00 62.40 63.51 1fi6 h SER 51 CO -0.00 0.15 0.30 -0.74 -0.53 0.00 0.00 176.83 176.01 1fi6 h HIS 52 N -0.79 0.52 -0.62 2.24 -0.00 -0.56 -1.59 115.15 114.35 1fi6 h HIS 52 Ca -0.03 0.04 0.05 0.00 -0.00 0.00 0.00 60.37 60.42 1fi6 h HIS 52 Cb 0.51 -0.12 -0.05 0.00 -0.00 0.00 0.00 27.41 27.75 1fi6 h HIS 52 CO 0.05 0.07 0.34 0.82 -0.00 0.00 0.00 177.93 179.21 1fi6 h ILE 53 N 0.45 0.98 0.38 6.26 1.08 -1.46 -2.67 117.51 122.53 1fi6 h ILE 53 Ca 0.41 -0.22 -0.01 0.00 -0.39 0.00 0.00 64.86 64.65 1fi6 h ILE 53 Cb 0.61 0.28 -0.01 0.00 -3.07 0.00 0.00 36.82 34.63 1fi6 h ILE 53 CO -0.40 0.12 -0.28 -0.25 -0.69 0.00 0.00 178.15 176.65 1fi6 h TRP 54 N 0.65 -0.75 -0.27 1.37 2.91 -1.11 0.25 115.95 119.00 1fi6 h TRP 54 Ca 0.27 -0.00 0.06 0.00 1.13 0.00 0.00 58.89 60.35 1fi6 h TRP 54 Cb 0.15 0.28 -0.08 0.00 -0.51 0.00 0.00 29.16 29.00 1fi6 h TRP 54 CO -0.08 -0.42 -0.36 0.93 -1.03 0.00 0.00 178.44 177.48 1fi6 h GLU 55 N -0.66 -0.34 -0.71 2.65 4.39 -1.42 1.94 114.58 120.43 1fi6 h GLU 55 Ca -0.03 0.02 0.12 0.00 0.34 0.00 0.00 59.36 59.81 1fi6 h GLU 55 Cb 0.56 0.08 -0.05 0.00 -0.10 0.00 0.00 28.75 29.24 1fi6 h GLU 55 CO 0.00 -0.23 0.47 -0.07 -1.16 0.00 0.00 179.01 178.03 1fi6 h LEU 56 N -0.35 0.46 -0.06 1.33 -0.00 -1.31 0.79 115.31 116.17 1fi6 h LEU 56 Ca 0.13 0.02 -0.09 0.00 -0.00 0.00 0.00 57.88 57.93 1fi6 h LEU 56 Cb 0.57 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 41.13 1fi6 h LEU 56 CO -0.46 0.27 -0.44 0.28 -0.00 0.00 0.00 178.44 178.08 1fi6 h SER 57 N 0.51 0.00 -1.45 -0.43 0.02 0.34 -3.34 113.55 109.20 1fi6 h SER 57 Ca 0.34 0.00 -0.63 0.00 -0.84 0.00 0.00 61.79 60.66 1fi6 h SER 57 Cb 0.62 0.00 -0.23 0.00 0.14 0.00 0.00 62.40 62.93 1fi6 h SER 57 CO -0.11 0.44 0.76 -0.67 -1.14 0.00 0.00 176.83 176.10 1fi6 n ASP 58 N -3.23 7.09 0.17 3.07 -0.08 0.61 -4.65 116.55 119.54 1fi6 n ASP 58 Ca 0.02 -3.55 0.02 0.00 -1.51 0.00 0.00 54.79 49.78 1fi6 n ASP 58 Cb 0.70 -1.12 0.13 0.00 2.34 0.00 0.00 41.12 43.17 1fi6 n ASP 58 CO 0.00 0.00 0.00 -0.26 0.12 0.00 0.00 177.20 177.06 1fi6 h PHE 59 N 2.80 0.00 0.02 -0.67 0.04 -1.68 1.25 116.94 118.69 1fi6 h PHE 59 Ca 0.49 0.00 -0.37 0.00 2.80 0.00 0.00 57.97 60.89 1fi6 h PHE 59 Cb 0.42 0.00 -0.06 0.00 2.20 0.00 0.00 35.95 38.51 1fi6 h PHE 59 CO 1.29 0.00 -2.27 -0.40 -0.60 0.00 0.00 178.31 176.33 1fi6 n ASP 60 N -1.90 1.24 -1.84 2.17 5.75 -1.26 -5.02 116.55 115.68 1fi6 n ASP 60 Ca -0.00 0.04 -0.07 0.00 -0.01 0.00 0.00 54.79 54.74 1fi6 n ASP 60 Cb 0.62 -0.00 0.03 0.00 -1.03 0.00 0.00 41.12 40.74 1fi6 n ASP 60 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1fi6 n LYS 61 N -3.11 -2.71 0.00 0.11 4.76 0.43 -4.95 118.16 112.69 1fi6 n LYS 61 Ca -0.36 0.32 0.11 0.00 -2.87 0.00 0.00 58.31 55.52 1fi6 n LYS 61 Cb 1.06 -3.79 0.05 0.00 -1.84 0.00 0.00 35.03 30.51 1fi6 n LYS 61 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1fi6 n ASP 62 N -1.24 1.47 0.00 4.39 5.75 -1.26 -4.94 116.55 120.72 1fi6 n ASP 62 Ca -0.07 -1.17 0.00 0.00 -0.01 0.00 0.00 54.79 53.54 1fi6 n ASP 62 Cb 0.55 0.54 0.00 0.00 -1.03 0.00 0.00 41.12 41.18 1fi6 n ASP 62 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1fi6 n GLY 63 N 1.44 0.51 2.94 6.12 0.00 -1.26 -5.02 105.19 109.92 1fi6 n GLY 63 Ca 0.08 -0.34 -0.11 0.00 0.00 0.00 0.00 46.02 45.64 1fi6 n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1fi6 s ALA 64 N -2.00 -0.06 -0.30 4.61 0.00 -1.26 -3.79 121.76 118.96 1fi6 s ALA 64 Ca 0.00 -0.09 -0.13 0.00 0.00 0.00 0.00 51.96 51.74 1fi6 s ALA 64 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 23.12 23.09 1fi6 s ALA 64 CO 0.00 -0.07 0.26 -0.51 0.00 0.00 0.00 175.76 175.44 1fi6 s LEU 65 N -0.48 4.22 0.47 0.00 1.02 0.20 -4.88 118.68 119.24 1fi6 s LEU 65 Ca -0.05 -0.10 -0.10 0.00 0.02 0.00 0.00 54.13 53.90 1fi6 s LEU 65 Cb -0.03 -2.21 -0.06 0.00 0.02 0.00 0.00 46.19 43.91 1fi6 s LEU 65 CO -0.00 -0.17 0.83 0.42 0.02 0.00 0.00 176.35 177.45 1fi6 s THR 66 N 1.85 4.78 0.38 5.49 -4.23 -1.26 0.53 115.64 123.18 1fi6 s THR 66 Ca 0.09 0.61 0.22 0.00 -1.18 0.00 0.00 61.69 61.42 1fi6 s THR 66 Cb -0.16 -3.78 0.38 0.00 1.34 0.00 0.00 72.50 70.27 1fi6 s THR 66 CO 0.11 -0.71 1.61 0.25 -0.54 0.00 0.00 174.62 175.34 1fi6 h LEU 67 N 0.74 0.35 0.07 4.79 7.12 -1.74 1.51 115.31 128.16 1fi6 h LEU 67 Ca -0.47 0.21 -0.00 0.00 0.13 0.00 0.00 57.88 57.75 1fi6 h LEU 67 Cb 1.19 0.20 0.00 0.00 -0.53 0.00 0.00 40.66 41.52 1fi6 h LEU 67 CO 0.63 -0.29 -0.04 -0.78 -0.13 0.00 0.00 178.44 177.83 1fi6 h ASP 68 N 0.11 -0.09 -0.91 1.25 3.58 -1.91 0.13 116.42 118.58 1fi6 h ASP 68 Ca 0.81 -0.05 0.02 0.00 0.42 0.00 0.00 57.03 58.23 1fi6 h ASP 68 Cb 2.18 0.02 -0.05 0.00 1.72 0.00 0.00 39.33 43.21 1fi6 h ASP 68 CO -0.64 -0.00 0.60 -0.33 -2.88 0.00 0.00 179.24 175.99 1fi6 h GLU 69 N -0.16 1.14 0.53 0.28 5.08 0.15 -2.67 114.58 118.94 1fi6 h GLU 69 Ca -0.01 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1fi6 h GLU 69 Cb 0.13 -0.26 0.01 0.00 0.50 0.00 0.00 28.75 29.13 1fi6 h GLU 69 CO 0.02 0.76 -0.25 0.35 -1.00 0.00 0.00 179.01 178.88 1fi6 h PHE 70 N 1.18 -0.66 -0.61 4.33 3.57 0.64 0.43 116.94 125.81 1fi6 h PHE 70 Ca 0.35 -0.02 0.12 0.00 3.53 0.00 0.00 57.97 61.96 1fi6 h PHE 70 Cb -0.05 0.22 -0.10 0.00 2.79 0.00 0.00 35.95 38.81 1fi6 h PHE 70 CO -0.00 -0.40 0.05 0.00 -2.23 0.00 0.00 178.31 175.73 1fi6 h ALA 72 N 1.53 0.34 0.41 0.00 0.00 -1.37 -2.34 119.26 117.83 1fi6 h ALA 72 Ca 0.32 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1fi6 h ALA 72 Cb 0.51 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1fi6 h ALA 72 CO -0.48 0.27 -0.26 0.00 0.00 0.00 0.00 179.25 178.78 1fi6 h ALA 73 N 0.68 -0.63 -0.06 0.00 0.00 0.89 0.34 119.26 120.47 1fi6 h ALA 73 Ca 0.04 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 54.86 1fi6 h ALA 73 Cb 0.74 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.81 1fi6 h ALA 73 CO 0.05 -0.87 -0.18 0.35 0.00 0.00 0.00 179.25 178.60 1fi6 h PHE 74 N -0.64 -0.47 0.22 0.00 3.57 -0.22 0.22 116.94 119.62 1fi6 h PHE 74 Ca -0.04 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1fi6 h PHE 74 Cb 0.53 0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.47 1fi6 h PHE 74 CO -0.10 -0.26 -0.22 1.25 -2.23 0.00 0.00 178.31 176.76 1fi6 h HIS 75 N -0.26 -0.57 -0.12 0.41 2.76 -1.30 -1.47 115.15 114.61 1fi6 h HIS 75 Ca 0.08 0.00 0.05 0.00 -2.20 0.00 0.00 60.37 58.29 1fi6 h HIS 75 Cb 0.37 0.22 -0.06 0.00 1.55 0.00 0.00 27.41 29.49 1fi6 h HIS 75 CO -0.26 -0.32 -0.33 1.25 -1.30 0.00 0.00 177.93 176.96 1fi6 h LEU 76 N -0.47 -1.04 -0.79 0.26 6.46 -0.02 -1.05 115.31 118.67 1fi6 h LEU 76 Ca -0.00 0.15 0.19 0.00 -0.12 0.00 0.00 57.88 58.09 1fi6 h LEU 76 Cb 0.43 0.44 -0.13 0.00 -0.73 0.00 0.00 40.66 40.67 1fi6 h LEU 76 CO -0.05 -0.37 0.15 0.58 -0.62 0.00 0.00 178.44 178.14 1fi6 h VAL 77 N -0.42 0.40 -0.89 1.05 2.07 -0.33 0.13 116.25 118.26 1fi6 h VAL 77 Ca 0.09 -0.07 0.23 0.00 0.82 0.00 0.00 66.70 67.77 1fi6 h VAL 77 Cb 0.56 0.17 -0.16 0.00 -1.52 0.00 0.00 31.29 30.35 1fi6 h VAL 77 CO -0.35 0.04 0.07 0.58 0.02 0.00 0.00 177.57 177.93 1fi6 h VAL 78 N 0.21 0.19 -0.74 2.57 2.07 -0.10 1.07 116.25 121.52 1fi6 h VAL 78 Ca 0.46 -0.03 0.09 0.00 0.82 0.00 0.00 66.70 68.05 1fi6 h VAL 78 Cb 0.85 0.10 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 1fi6 h VAL 78 CO -0.60 0.02 0.49 0.00 0.02 0.00 0.00 177.57 177.49 1fi6 h ALA 79 N 1.85 1.82 0.00 1.67 0.00 -0.67 0.95 119.26 124.88 1fi6 h ALA 79 Ca 0.53 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.43 1fi6 h ALA 79 Cb 1.05 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1fi6 h ALA 79 CO -0.78 0.03 0.16 -2.13 0.00 0.00 0.00 179.25 176.53 1fi6 n ARG 80 N -4.49 0.07 -0.35 0.00 0.00 0.37 -2.79 116.66 109.47 1fi6 n ARG 80 Ca 0.12 0.53 0.05 0.00 -0.00 0.00 0.00 57.85 58.55 1fi6 n ARG 80 Cb 0.33 -1.90 0.13 0.00 0.00 0.00 0.00 32.46 31.01 1fi6 n ARG 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 1fi6 n LYS 81 N -1.89 -0.10 -0.05 -0.14 3.00 0.33 -3.37 118.16 115.93 1fi6 n LYS 81 Ca -0.01 1.50 -0.10 0.00 -0.00 0.00 0.00 58.31 59.70 1fi6 n LYS 81 Cb 0.17 -2.23 -0.04 0.00 0.00 0.00 0.00 35.03 32.93 1fi6 n LYS 81 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.40 177.67 1fi6 n ASN 82 N -5.55 1.81 0.00 3.14 6.94 -1.12 -5.13 115.26 115.34 1fi6 n ASN 82 Ca 0.15 0.05 0.00 0.00 -0.02 0.00 0.00 54.58 54.76 1fi6 n ASN 82 Cb 0.47 -0.25 0.00 0.00 -2.36 0.00 0.00 39.78 37.64 1fi6 n ASN 82 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1fi6 n GLY 83 N 2.62 0.25 3.95 4.83 0.00 -1.18 -5.04 105.19 110.62 1fi6 n GLY 83 Ca -0.20 0.45 -0.30 0.00 0.00 0.00 0.00 46.02 45.97 1fi6 n GLY 83 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1fi6 n TYR 84 N 0.00 -2.09 0.00 1.61 4.02 -1.26 -3.46 117.16 115.97 1fi6 n TYR 84 Ca 0.00 0.86 0.00 0.00 -0.01 0.00 0.00 57.90 58.75 1fi6 n TYR 84 Cb 0.00 -3.83 0.00 0.00 -0.02 0.00 0.00 39.34 35.49 1fi6 n TYR 84 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 176.86 172.38 1fi6 n ASP 85 N -2.85 0.00 -3.81 7.72 2.03 -1.26 -4.79 116.55 113.58 1fi6 n ASP 85 Ca -0.03 0.00 -0.12 0.00 0.52 0.00 0.00 54.79 55.15 1fi6 n ASP 85 Cb 0.55 0.00 -0.12 0.00 -0.72 0.00 0.00 41.12 40.84 1fi6 n ASP 85 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 1fi6 s LEU 86 N 0.00 1.29 0.30 -2.67 1.02 -1.26 -5.10 118.68 112.27 1fi6 s LEU 86 Ca 0.00 0.29 -0.29 0.00 0.02 0.00 0.00 54.13 54.15 1fi6 s LEU 86 Cb 0.00 0.68 -0.09 0.00 0.02 0.00 0.00 46.19 46.80 1fi6 s LEU 86 CO 0.00 -0.13 1.12 -2.16 0.02 0.00 0.00 176.35 175.20 1fi6 s PRO 87 N -0.17 4.53 0.00 1.29 0.04 -1.26 -4.89 135.00 134.53 1fi6 s PRO 87 Ca -0.03 1.82 -0.13 0.00 0.04 0.00 0.00 61.00 62.70 1fi6 s PRO 87 Cb -0.02 -3.08 -0.16 0.00 0.04 0.00 0.00 34.50 31.28 1fi6 s PRO 87 CO 0.01 0.10 1.18 0.39 0.04 0.00 0.00 177.00 178.72 1fi6 n GLU 88 N 0.95 0.00 0.11 4.56 1.02 -1.26 -4.46 120.64 121.56 1fi6 n GLU 88 Ca -0.00 -0.67 -0.22 0.00 -0.02 0.00 0.00 57.16 56.26 1fi6 n GLU 88 Cb 0.45 -2.13 -0.15 0.00 -0.02 0.00 0.00 31.44 29.59 1fi6 n GLU 88 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1fi6 h LYS 89 N 8.65 0.41 -0.32 3.49 1.79 -1.94 -3.35 116.57 125.30 1fi6 h LYS 89 Ca 0.11 -0.71 0.03 0.00 -2.18 0.00 0.00 60.65 57.90 1fi6 h LYS 89 Cb 0.30 0.26 -0.03 0.00 -1.58 0.00 0.00 32.23 31.19 1fi6 h LYS 89 CO 1.37 1.32 0.12 1.25 -1.08 0.00 0.00 179.45 182.43 1fi6 h LEU 90 N 0.11 0.14 -9.15 2.94 6.46 -1.97 -3.41 115.31 110.43 1fi6 h LEU 90 Ca -0.26 0.03 -0.57 0.00 -0.12 0.00 0.00 57.88 56.96 1fi6 h LEU 90 Cb 2.10 0.01 -0.05 0.00 -0.73 0.00 0.00 40.66 41.99 1fi6 h LEU 90 CO 0.22 0.12 0.77 -2.16 -0.62 0.00 0.00 178.44 176.77 1fi6 s PRO 91 N -6.17 4.29 0.56 5.25 0.04 -1.26 -4.90 135.00 132.82 1fi6 s PRO 91 Ca -0.13 1.47 0.32 0.00 0.04 0.00 0.00 61.00 62.70 1fi6 s PRO 91 Cb 0.11 -3.64 1.46 0.00 0.04 0.00 0.00 34.50 32.47 1fi6 s PRO 91 CO 0.71 -0.57 1.83 0.93 0.04 0.00 0.00 177.00 179.94 1fi6 h GLU 92 N 7.57 0.00 0.00 4.56 4.39 -1.88 -3.43 114.58 125.79 1fi6 h GLU 92 Ca -0.25 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.45 1fi6 h GLU 92 Cb 1.10 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.75 1fi6 h GLU 92 CO 0.94 0.00 0.00 0.45 -1.16 0.00 0.00 179.01 179.24 1fi6 n SER 93 N -4.01 0.00 -2.45 1.42 2.88 -1.26 -5.03 113.62 105.18 1fi6 n SER 93 Ca 0.17 0.00 -0.33 0.00 -1.33 0.00 0.00 58.87 57.38 1fi6 n SER 93 Cb 0.98 0.00 0.05 0.00 -0.75 0.00 0.00 64.21 64.49 1fi6 n SER 93 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1fi6 n LEU 94 N 0.00 7.37 -4.45 2.46 7.99 -1.26 -4.99 117.00 124.12 1fi6 n LEU 94 Ca 0.00 -4.28 -0.59 0.00 -0.01 0.00 0.00 56.01 51.13 1fi6 n LEU 94 Cb 0.00 -1.04 -0.10 0.00 -0.11 0.00 0.00 43.42 42.17 1fi6 n LEU 94 CO 0.00 1.54 1.59 0.80 -1.51 0.00 0.00 177.39 179.82 1fi6 n MET 95 N -0.46 0.43 -2.89 3.23 1.56 -1.26 -4.90 117.12 112.83 1fi6 n MET 95 Ca 0.54 0.13 -0.40 0.00 -0.27 0.00 0.00 57.70 57.71 1fi6 n MET 95 Cb 0.52 -1.82 -0.05 0.00 2.15 0.00 0.00 33.22 34.01 1fi6 n MET 95 CO 0.00 0.00 0.00 -1.25 -0.73 0.00 0.00 175.97 173.99 1fi6 s PRO 96 N 5.20 4.61 0.00 2.12 0.04 -1.26 -5.03 135.00 140.69 1fi6 s PRO 96 Ca 1.12 1.24 0.00 0.00 0.04 0.00 0.00 61.00 63.40 1fi6 s PRO 96 Cb -1.28 -3.32 0.00 0.00 0.04 0.00 0.00 34.50 29.93 1fi6 s PRO 96 CO 0.65 0.39 0.15 1.63 0.04 0.00 0.00 177.00 179.85