#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iqo h GLU 2 N 0.00 0.68 -0.45 4.33 4.57 -2.05 -1.23 114.58 120.42 3iqo h GLU 2 Ca 0.00 -0.04 -0.04 0.00 -1.18 0.00 0.00 59.36 58.10 3iqo h GLU 2 Cb 0.00 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 28.42 3iqo h GLU 2 CO 0.00 0.45 0.11 1.25 -1.18 0.00 0.00 179.01 179.64 3iqo h LEU 3 N 0.70 0.68 -0.76 1.64 5.85 -2.06 -0.41 115.31 120.94 3iqo h LEU 3 Ca 0.28 -0.23 -0.05 0.00 0.84 0.00 0.00 57.88 58.72 3iqo h LEU 3 Cb 0.21 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.02 3iqo h LEU 3 CO -0.08 0.73 0.30 -0.33 -0.34 0.00 0.00 178.44 178.72 3iqo h GLU 4 N 0.59 1.15 -0.32 1.25 5.08 -1.92 -1.25 114.58 119.16 3iqo h GLU 4 Ca 0.14 -0.21 -0.05 0.00 -1.00 0.00 0.00 59.36 58.24 3iqo h GLU 4 Cb 0.32 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 3iqo h GLU 4 CO 0.00 0.94 0.00 0.87 -1.00 0.00 0.00 179.01 179.82 3iqo h LYS 5 N 1.11 0.49 -0.26 2.33 1.57 -1.02 -0.96 116.57 119.83 3iqo h LYS 5 Ca 0.25 -0.10 -0.06 0.00 -1.87 0.00 0.00 60.65 58.88 3iqo h LYS 5 Cb 0.22 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.45 3iqo h LYS 5 CO -0.02 0.51 -0.07 0.00 -0.57 0.00 0.00 179.45 179.31 3iqo h ALA 6 N 1.54 0.35 -0.51 3.86 0.00 -0.47 -1.00 119.26 123.03 3iqo h ALA 6 Ca 0.10 -0.27 0.03 0.00 0.00 0.00 0.00 54.91 54.77 3iqo h ALA 6 Cb 0.31 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3iqo h ALA 6 CO 0.01 0.16 0.30 0.28 0.00 0.00 0.00 179.25 180.00 3iqo h VAL 7 N 0.24 1.04 -0.83 0.00 2.07 -0.84 -1.20 116.25 116.74 3iqo h VAL 7 Ca 0.06 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.34 3iqo h VAL 7 Cb 0.54 0.39 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 3iqo h VAL 7 CO 0.03 0.11 0.38 0.58 0.02 0.00 0.00 177.57 178.69 3iqo h VAL 8 N 0.60 1.26 -0.55 2.57 2.07 -1.08 -2.64 116.25 118.48 3iqo h VAL 8 Ca 0.21 -0.75 -0.07 0.00 0.82 0.00 0.00 66.70 66.92 3iqo h VAL 8 Cb 0.03 0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 29.99 3iqo h VAL 8 CO -0.10 0.32 0.08 0.00 0.02 0.00 0.00 177.57 177.89 3iqo h ALA 9 N 1.23 1.11 -0.60 1.67 0.00 -0.56 -0.92 119.26 121.18 3iqo h ALA 9 Ca 0.28 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.86 3iqo h ALA 9 Cb 0.14 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 3iqo h ALA 9 CO -0.03 0.58 0.02 -0.07 0.00 0.00 0.00 179.25 179.75 3iqo h LEU 10 N 0.83 1.02 -0.26 0.00 3.38 -0.92 -0.41 115.31 118.95 3iqo h LEU 10 Ca 0.17 -0.30 -0.03 0.00 0.09 0.00 0.00 57.88 57.81 3iqo h LEU 10 Cb 0.38 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3iqo h LEU 10 CO 0.01 1.07 0.04 0.40 0.09 0.00 0.00 178.44 180.04 3iqo h ILE 11 N 0.95 1.23 -0.33 1.22 2.04 -1.27 -2.50 117.51 118.85 3iqo h ILE 11 Ca 0.17 -0.80 -0.03 0.00 1.00 0.00 0.00 64.86 65.20 3iqo h ILE 11 Cb 0.53 1.26 -0.01 0.00 -0.74 0.00 0.00 36.82 37.86 3iqo h ILE 11 CO 0.03 0.26 0.09 -0.78 0.00 0.00 0.00 178.15 177.75 3iqo h ASP 12 N 0.24 0.49 -0.55 1.72 3.58 -0.97 -2.14 116.42 118.80 3iqo h ASP 12 Ca 0.08 -0.22 -0.11 0.00 0.42 0.00 0.00 57.03 57.20 3iqo h ASP 12 Cb 0.34 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.25 3iqo h ASP 12 CO 0.01 0.58 -0.09 1.62 -2.88 0.00 0.00 179.24 178.48 3iqo h VAL 13 N 0.38 1.27 -0.47 2.25 3.04 -1.09 -0.85 116.25 120.78 3iqo h VAL 13 Ca 0.11 -1.25 0.01 0.00 -1.01 0.00 0.00 66.70 64.56 3iqo h VAL 13 Cb 0.27 0.95 -0.02 0.00 -2.01 0.00 0.00 31.29 30.47 3iqo h VAL 13 CO -0.00 0.44 0.31 0.15 -1.01 0.00 0.00 177.57 177.46 3iqo h PHE 14 N 0.91 0.59 -0.05 3.17 3.57 -1.33 -2.50 116.94 121.30 3iqo h PHE 14 Ca 0.14 0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.54 3iqo h PHE 14 Cb 0.66 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 39.19 3iqo h PHE 14 CO 0.05 0.37 -0.50 0.45 -2.23 0.00 0.00 178.31 176.44 3iqo h HIS 15 N 0.63 0.15 -0.30 0.41 3.86 -1.14 0.24 115.15 119.00 3iqo h HIS 15 Ca 0.17 -0.05 0.02 0.00 -1.16 0.00 0.00 60.37 59.36 3iqo h HIS 15 Cb -0.07 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.35 3iqo h HIS 15 CO -0.04 0.60 0.15 1.96 0.86 0.00 0.00 177.93 181.45 3iqo h GLN 16 N 0.10 0.30 0.21 2.45 1.08 -0.83 -2.52 115.11 115.90 3iqo h GLN 16 Ca 0.00 -0.02 -0.34 0.00 -1.45 0.00 0.00 58.65 56.84 3iqo h GLN 16 Cb 0.92 -0.07 0.02 0.00 -0.05 0.00 0.00 27.48 28.30 3iqo h GLN 16 CO 0.07 0.20 -1.61 1.88 -0.95 0.00 0.00 178.83 178.42 3iqo h TYR 17 N 0.31 0.81 0.00 2.96 -1.99 -1.24 -3.33 116.97 114.48 3iqo h TYR 17 Ca 0.12 -0.59 -0.04 0.00 2.00 0.00 0.00 58.73 60.22 3iqo h TYR 17 Cb 0.04 -0.03 -0.01 0.00 2.00 0.00 0.00 36.73 38.73 3iqo h TYR 17 CO -0.10 1.60 -0.21 0.66 -0.00 0.00 0.00 178.16 180.11 3iqo h SER 18 N 0.12 0.00 0.30 3.88 4.64 -0.58 -2.96 113.55 118.95 3iqo h SER 18 Ca -0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.03 3iqo h SER 18 Cb 2.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.21 3iqo h SER 18 CO 0.22 0.21 -0.00 0.61 -0.87 0.00 0.00 176.83 176.99 3iqo n GLY 19 N -0.78 -1.13 0.09 -0.77 0.00 -0.95 -4.16 105.19 97.49 3iqo n GLY 19 Ca -0.02 -0.18 -0.13 0.00 0.00 0.00 0.00 46.02 45.69 3iqo n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3iqo h ARG 20 N 0.05 0.16 -4.08 1.61 3.08 -1.68 -3.47 114.38 110.05 3iqo h ARG 20 Ca 0.00 -0.08 -0.11 0.00 0.07 0.00 0.00 59.98 59.86 3iqo h ARG 20 Cb 0.16 -0.00 -0.15 0.00 0.08 0.00 0.00 29.97 30.06 3iqo h ARG 20 CO 0.00 0.57 -0.58 -1.21 -1.07 0.00 0.00 179.97 177.68 3iqo s GLU 21 N -4.41 0.68 4.88 0.04 2.02 -1.26 -5.11 118.70 115.54 3iqo s GLU 21 Ca -0.15 -1.12 0.00 0.00 0.02 0.00 0.00 54.97 53.73 3iqo s GLU 21 Cb 0.04 0.25 0.00 0.00 0.10 0.00 0.00 34.13 34.52 3iqo s GLU 21 CO 0.71 -0.16 0.00 0.41 0.02 0.00 0.00 175.26 176.24 3iqo n GLY 22 N 0.09 2.84 3.69 -1.39 0.00 -1.26 -4.40 105.19 104.76 3iqo n GLY 22 Ca -0.15 -0.23 -0.42 0.00 0.00 0.00 0.00 46.02 45.22 3iqo n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3iqo n ASP 23 N 1.66 4.05 0.08 1.61 -0.08 -1.26 -4.84 116.55 117.76 3iqo n ASP 23 Ca 0.00 0.98 0.11 0.00 -1.51 0.00 0.00 54.79 54.37 3iqo n ASP 23 Cb 0.00 -1.54 0.44 0.00 2.34 0.00 0.00 41.12 42.36 3iqo n ASP 23 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3iqo n LYS 24 N 5.83 0.13 -0.16 -0.67 5.02 -1.26 -3.26 118.16 123.79 3iqo n LYS 24 Ca 0.18 0.29 0.05 0.00 -2.02 0.00 0.00 58.31 56.81 3iqo n LYS 24 Cb 0.37 -1.72 0.13 0.00 -0.02 0.00 0.00 35.03 33.80 3iqo n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3iqo n HIS 25 N -1.95 0.39 -4.10 2.13 8.25 -1.26 -3.26 115.22 115.42 3iqo n HIS 25 Ca 0.04 -0.53 -0.12 0.00 -0.26 0.00 0.00 57.72 56.85 3iqo n HIS 25 Cb 0.26 -0.05 -0.11 0.00 1.12 0.00 0.00 29.99 31.21 3iqo n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3iqo s LYS 26 N -1.14 0.64 -0.29 -0.41 1.02 -1.20 -4.26 119.74 114.09 3iqo s LYS 26 Ca 0.20 -0.98 -0.17 0.00 0.02 0.00 0.00 55.97 55.04 3iqo s LYS 26 Cb 0.11 -0.23 -0.02 0.00 -0.52 0.00 0.00 37.83 37.16 3iqo s LYS 26 CO 0.12 0.02 0.46 -0.51 -0.92 0.00 0.00 175.35 174.51 3iqo s LEU 27 N -2.16 4.14 0.84 3.17 1.43 0.54 -4.60 118.68 122.05 3iqo s LEU 27 Ca -0.02 0.26 -0.12 0.00 -1.03 0.00 0.00 54.13 53.22 3iqo s LEU 27 Cb -0.04 -2.54 0.10 0.00 0.03 0.00 0.00 46.19 43.74 3iqo s LEU 27 CO -0.02 -0.30 1.19 -1.59 0.23 0.00 0.00 176.35 175.85 3iqo s LYS 28 N 2.23 1.70 0.19 1.70 -2.85 -1.26 -0.55 119.74 120.90 3iqo s LYS 28 Ca 0.18 0.08 -0.14 0.00 -1.00 0.00 0.00 55.97 55.09 3iqo s LYS 28 Cb -0.16 -1.92 0.19 0.00 -2.06 0.00 0.00 37.83 33.88 3iqo s LYS 28 CO 0.11 -1.78 1.68 0.87 0.10 0.00 0.00 175.35 176.33 3iqo h LYS 29 N -1.19 0.09 -0.78 1.78 1.57 -1.97 -0.98 116.57 115.08 3iqo h LYS 29 Ca -0.46 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.32 3iqo h LYS 29 Cb 1.32 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 33.57 3iqo h LYS 29 CO 0.63 0.06 0.52 0.66 -0.57 0.00 0.00 179.45 180.74 3iqo h SER 30 N 0.09 0.90 -0.34 0.86 4.64 -1.99 0.50 113.55 118.20 3iqo h SER 30 Ca 0.25 -0.02 -0.14 0.00 -0.47 0.00 0.00 61.79 61.41 3iqo h SER 30 Cb 0.38 -0.22 -0.01 0.00 -0.31 0.00 0.00 62.40 62.24 3iqo h SER 30 CO -0.44 0.65 -0.33 -0.33 -0.87 0.00 0.00 176.83 175.51 3iqo h GLU 31 N 1.06 0.83 -0.56 4.77 5.08 -1.70 -2.13 114.58 121.93 3iqo h GLU 31 Ca 0.29 -0.44 -0.08 0.00 -1.00 0.00 0.00 59.36 58.13 3iqo h GLU 31 Cb -0.12 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 3iqo h GLU 31 CO -0.06 1.08 0.06 1.25 -1.00 0.00 0.00 179.01 180.33 3iqo h LEU 32 N 0.62 0.92 -0.19 1.33 5.85 -0.96 -1.09 115.31 121.79 3iqo h LEU 32 Ca 0.06 -0.28 0.03 0.00 0.84 0.00 0.00 57.88 58.52 3iqo h LEU 32 Cb 0.92 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.68 3iqo h LEU 32 CO 0.08 0.97 0.03 0.50 -0.34 0.00 0.00 178.44 179.68 3iqo h LYS 33 N 0.84 0.10 -0.50 1.25 3.64 -0.82 -1.42 116.57 119.65 3iqo h LYS 33 Ca 0.17 -0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.45 3iqo h LYS 33 Cb 0.46 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 3iqo h LYS 33 CO 0.02 0.07 -0.05 0.93 -2.27 0.00 0.00 179.45 178.14 3iqo h GLU 34 N 0.11 0.89 -0.09 1.90 4.39 -1.20 -0.93 114.58 119.65 3iqo h GLU 34 Ca 0.09 -0.28 0.02 0.00 0.34 0.00 0.00 59.36 59.53 3iqo h GLU 34 Cb 0.09 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.64 3iqo h GLU 34 CO -0.12 0.92 -0.04 1.25 -1.16 0.00 0.00 179.01 179.85 3iqo h LEU 35 N 0.81 -0.14 -0.15 1.33 6.46 -0.90 0.20 115.31 122.92 3iqo h LEU 35 Ca 0.14 0.04 -0.00 0.00 -0.12 0.00 0.00 57.88 57.94 3iqo h LEU 35 Cb 0.56 0.08 -0.01 0.00 -0.73 0.00 0.00 40.66 40.56 3iqo h LEU 35 CO 0.03 -0.06 0.08 0.40 -0.62 0.00 0.00 178.44 178.28 3iqo h ILE 36 N -0.04 1.09 -0.30 4.05 2.04 -1.09 0.11 117.51 123.37 3iqo h ILE 36 Ca 0.05 -0.23 -0.10 0.00 1.00 0.00 0.00 64.86 65.58 3iqo h ILE 36 Cb 0.11 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 3iqo h ILE 36 CO -0.11 0.08 -0.22 0.78 0.00 0.00 0.00 178.15 178.68 3iqo h ASN 37 N 0.15 0.57 0.34 1.72 -0.26 -1.04 -1.54 115.58 115.53 3iqo h ASN 37 Ca 0.05 -0.19 -0.32 0.00 -0.56 0.00 0.00 56.30 55.28 3iqo h ASN 37 Cb 0.05 -0.16 -0.04 0.00 -1.06 0.00 0.00 38.32 37.12 3iqo h ASN 37 CO -0.01 0.79 -1.84 0.59 -1.06 0.00 0.00 177.43 175.90 3iqo n ASN 38 N -4.13 1.28 -0.00 5.81 3.02 0.05 -4.39 115.26 116.89 3iqo n ASN 38 Ca -0.00 0.32 0.04 0.00 -0.03 0.00 0.00 54.58 54.92 3iqo n ASN 38 Cb 0.40 -0.30 -0.05 0.00 -0.61 0.00 0.00 39.78 39.22 3iqo n ASN 38 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3iqo n GLU 39 N -3.18 3.78 -0.92 3.52 -0.58 0.38 -4.65 120.64 118.98 3iqo n GLU 39 Ca -0.23 -0.01 0.05 0.00 -0.42 0.00 0.00 57.16 56.56 3iqo n GLU 39 Cb 1.05 -0.94 0.14 0.00 -0.57 0.00 0.00 31.44 31.12 3iqo n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3iqo n LEU 40 N -1.26 2.07 0.26 -4.62 4.77 -0.58 -4.85 117.00 112.80 3iqo n LEU 40 Ca 0.01 -3.19 0.13 0.00 -0.03 0.00 0.00 56.01 52.93 3iqo n LEU 40 Cb 0.14 -0.33 0.73 0.00 -2.33 0.00 0.00 43.42 41.63 3iqo n LEU 40 CO 0.18 1.06 0.98 0.77 -1.33 0.00 0.00 177.39 179.05 3iqo h SER 41 N 0.98 0.00 1.94 -1.43 4.64 -1.76 -0.15 113.55 117.76 3iqo h SER 41 Ca -0.08 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.22 3iqo h SER 41 Cb 1.33 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.42 3iqo h SER 41 CO 0.04 0.12 -0.06 0.45 -0.87 0.00 0.00 176.83 176.50 3iqo h HIS 42 N 0.00 0.00 0.00 4.77 3.86 -1.93 -3.39 115.15 118.46 3iqo h HIS 42 Ca -0.00 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.17 3iqo h HIS 42 Cb 0.34 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.80 3iqo h HIS 42 CO 0.00 0.06 -1.54 1.19 0.86 0.00 0.00 177.93 178.50 3iqo n PHE 43 N -3.12 0.00 -4.14 2.45 3.72 -0.48 -5.03 117.46 110.87 3iqo n PHE 43 Ca 0.04 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.29 3iqo n PHE 43 Cb 0.55 -0.30 -0.13 0.00 -0.94 0.00 0.00 39.48 38.66 3iqo n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3iqo s LEU 44 N -3.98 2.11 0.35 4.37 1.43 -0.19 -5.13 118.68 117.65 3iqo s LEU 44 Ca -0.04 -0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 52.49 3iqo s LEU 44 Cb 0.06 -0.25 -0.11 0.00 0.03 0.00 0.00 46.19 45.92 3iqo s LEU 44 CO 0.44 -0.03 1.45 -1.61 0.23 0.00 0.00 176.35 176.83 3iqo s GLU 45 N -0.71 4.17 0.28 1.70 2.02 -1.26 -4.49 118.70 120.40 3iqo s GLU 45 Ca -0.02 2.48 -0.30 0.00 0.02 0.00 0.00 54.97 57.14 3iqo s GLU 45 Cb -0.05 -3.00 -0.13 0.00 0.10 0.00 0.00 34.13 31.05 3iqo s GLU 45 CO 0.00 -0.46 1.42 -1.91 0.02 0.00 0.00 175.26 174.33 3iqo n GLU 46 N 0.77 2.19 -3.01 1.61 2.13 -1.26 -4.94 120.64 118.13 3iqo n GLU 46 Ca 0.02 0.78 -0.41 0.00 0.66 0.00 0.00 57.16 58.20 3iqo n GLU 46 Cb 0.40 -2.44 -0.05 0.00 0.27 0.00 0.00 31.44 29.61 3iqo n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 3iqo s ILE 47 N -0.30 4.87 0.00 6.31 1.01 -1.26 -4.91 121.20 126.92 3iqo s ILE 47 Ca 0.64 1.16 0.00 0.00 0.00 0.00 0.00 60.65 62.45 3iqo s ILE 47 Cb -0.60 -4.07 0.00 0.00 0.01 0.00 0.00 42.46 37.81 3iqo s ILE 47 CO 0.53 -0.14 0.68 0.29 0.00 0.00 0.00 174.94 176.29 3iqo n LYS 48 N 6.00 1.18 -4.08 2.79 5.02 -1.26 -5.01 118.16 122.80 3iqo n LYS 48 Ca 0.02 -0.92 -0.15 0.00 -2.02 0.00 0.00 58.31 55.24 3iqo n LYS 48 Cb 0.48 -0.84 -0.15 0.00 -0.02 0.00 0.00 35.03 34.50 3iqo n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3iqo s GLU 49 N -0.47 0.34 0.33 1.97 0.41 -1.26 -5.04 118.70 114.99 3iqo s GLU 49 Ca 0.00 -0.12 0.07 0.00 -0.41 0.00 0.00 54.97 54.51 3iqo s GLU 49 Cb 0.00 -0.35 0.76 0.00 -1.78 0.00 0.00 34.13 32.76 3iqo s GLU 49 CO 0.00 0.06 1.85 0.37 -0.49 0.00 0.00 175.26 177.05 3iqo h GLN 50 N 6.20 0.74 -0.76 1.61 5.75 -2.00 -1.50 115.11 125.15 3iqo h GLN 50 Ca -0.29 -0.04 0.04 0.00 -0.15 0.00 0.00 58.65 58.20 3iqo h GLN 50 Cb 1.19 -0.17 -0.04 0.00 1.07 0.00 0.00 27.48 29.53 3iqo h GLN 50 CO 0.50 0.49 0.50 1.49 -2.65 0.00 0.00 178.83 179.16 3iqo h GLU 51 N 0.76 0.90 0.06 1.69 4.81 -1.99 0.15 114.58 120.96 3iqo h GLU 51 Ca 0.47 -0.05 -0.23 0.00 -0.13 0.00 0.00 59.36 59.42 3iqo h GLU 51 Cb 0.70 -0.20 0.02 0.00 0.63 0.00 0.00 28.75 29.90 3iqo h GLU 51 CO -0.24 0.60 -0.93 0.28 -0.73 0.00 0.00 179.01 177.99 3iqo h VAL 52 N 0.93 1.36 -0.32 0.32 2.07 -1.71 -1.79 116.25 117.12 3iqo h VAL 52 Ca 0.30 -2.29 0.05 0.00 0.82 0.00 0.00 66.70 65.58 3iqo h VAL 52 Cb 0.06 2.66 -0.05 0.00 -1.52 0.00 0.00 31.29 32.44 3iqo h VAL 52 CO -0.09 0.68 0.02 0.58 0.02 0.00 0.00 177.57 178.79 3iqo h VAL 53 N 0.09 0.80 -0.57 2.57 2.07 -1.08 -0.73 116.25 119.39 3iqo h VAL 53 Ca -0.13 -0.04 0.01 0.00 0.82 0.00 0.00 66.70 67.36 3iqo h VAL 53 Cb 1.63 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 32.03 3iqo h VAL 53 CO 0.18 0.02 0.37 0.44 0.02 0.00 0.00 177.57 178.60 3iqo h ASP 54 N 0.12 0.62 -0.36 0.57 3.32 -0.92 -1.28 116.42 118.49 3iqo h ASP 54 Ca 0.15 -0.01 -0.16 0.00 0.02 0.00 0.00 57.03 57.03 3iqo h ASP 54 Cb 0.19 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 3iqo h ASP 54 CO -0.23 0.44 -0.41 0.50 -1.72 0.00 0.00 179.24 177.82 3iqo h LYS 55 N 0.74 0.92 0.01 3.56 1.63 -0.96 -0.47 116.57 122.01 3iqo h LYS 55 Ca 0.22 -0.50 -0.00 0.00 -0.85 0.00 0.00 60.65 59.52 3iqo h LYS 55 Cb -0.04 0.03 0.00 0.00 -0.60 0.00 0.00 32.23 31.61 3iqo h LYS 55 CO -0.07 1.15 -0.01 0.28 -3.45 0.00 0.00 179.45 177.36 3iqo h VAL 56 N 0.75 0.99 -0.41 2.00 2.07 -0.91 -1.45 116.25 119.29 3iqo h VAL 56 Ca 0.05 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.55 3iqo h VAL 56 Cb 1.01 1.01 -0.02 0.00 -1.52 0.00 0.00 31.29 31.77 3iqo h VAL 56 CO 0.10 0.01 0.26 -0.03 0.02 0.00 0.00 177.57 177.93 3iqo h MET 57 N -0.03 0.54 -0.95 1.57 1.85 -1.08 -1.50 114.93 115.34 3iqo h MET 57 Ca -0.00 -0.04 0.12 0.00 -0.61 0.00 0.00 59.70 59.17 3iqo h MET 57 Cb 0.02 -0.12 -0.08 0.00 0.43 0.00 0.00 31.60 31.85 3iqo h MET 57 CO 0.00 0.37 0.57 1.49 -0.40 0.00 0.00 176.91 178.95 3iqo h GLU 58 N 0.54 0.86 -0.28 0.39 4.81 -0.94 0.71 114.58 120.67 3iqo h GLU 58 Ca 0.15 -0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.28 3iqo h GLU 58 Cb -0.04 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.13 3iqo h GLU 58 CO -0.03 0.57 -0.01 1.15 -0.73 0.00 0.00 179.01 179.96 3iqo h THR 59 N 0.89 1.26 0.00 0.32 2.02 -0.58 -3.29 112.91 113.53 3iqo h THR 59 Ca 0.48 -0.95 -0.17 0.00 0.77 0.00 0.00 66.41 66.54 3iqo h THR 59 Cb 0.51 1.32 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 3iqo h THR 59 CO -0.28 0.30 -0.80 -0.07 0.37 0.00 0.00 175.52 175.04 3iqo h LEU 60 N 0.29 0.00 -7.87 2.58 3.38 -0.87 -3.41 115.31 109.41 3iqo h LEU 60 Ca 0.08 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 57.40 3iqo h LEU 60 Cb 0.44 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.11 3iqo h LEU 60 CO 0.02 0.80 2.11 -0.62 0.09 0.00 0.00 178.44 180.84 3iqo s ASP 61 N -6.62 6.69 0.28 -0.43 2.15 0.21 -4.79 116.67 114.15 3iqo s ASP 61 Ca 0.02 -2.38 -0.01 0.00 0.43 0.00 0.00 52.55 50.61 3iqo s ASP 61 Cb 0.09 -2.58 0.40 0.00 -0.30 0.00 0.00 42.92 40.53 3iqo s ASP 61 CO 0.79 -1.33 1.81 0.28 -0.17 0.00 0.00 175.17 176.55 3iqo h SER 62 N 7.75 0.75 -0.12 -0.34 0.02 -1.85 -3.04 113.55 116.72 3iqo h SER 62 Ca 0.43 -0.14 0.00 0.00 -0.84 0.00 0.00 61.79 61.24 3iqo h SER 62 Cb 0.88 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.22 3iqo h SER 62 CO 1.44 0.76 0.00 -0.90 -1.14 0.00 0.00 176.83 176.99 3iqo n ASP 63 N -4.26 1.82 -0.16 3.07 5.68 -1.26 -4.97 116.55 116.46 3iqo n ASP 63 Ca 0.03 -1.67 -0.02 0.00 -0.50 0.00 0.00 54.79 52.63 3iqo n ASP 63 Cb 0.24 -0.07 -0.01 0.00 -1.14 0.00 0.00 41.12 40.14 3iqo n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3iqo n GLY 64 N 1.19 0.43 0.11 6.12 0.00 -1.15 -4.90 105.19 106.98 3iqo n GLY 64 Ca 0.17 -0.10 0.11 0.00 0.00 0.00 0.00 46.02 46.20 3iqo n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3iqo n ASP 65 N -0.37 0.32 0.00 1.61 5.75 -1.26 -4.90 116.55 117.69 3iqo n ASP 65 Ca -0.02 -1.38 0.00 0.00 -0.01 0.00 0.00 54.79 53.38 3iqo n ASP 65 Cb 0.28 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.35 3iqo n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3iqo n GLY 66 N 0.90 0.66 3.21 6.12 0.00 -1.26 -5.02 105.19 109.79 3iqo n GLY 66 Ca 0.16 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.06 3iqo n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3iqo s GLU 67 N -0.08 0.97 -0.35 1.61 2.02 -1.26 -4.60 118.70 117.01 3iqo s GLU 67 Ca 0.00 -1.43 -0.10 0.00 0.02 0.00 0.00 54.97 53.46 3iqo s GLU 67 Cb 0.00 -0.26 0.02 0.00 0.10 0.00 0.00 34.13 33.99 3iqo s GLU 67 CO 0.00 -0.06 0.17 0.00 0.02 0.00 0.00 175.26 175.40 3iqo n ASP 69 N 4.96 0.71 -0.31 0.00 5.68 -1.26 -0.34 116.55 125.98 3iqo n ASP 69 Ca -0.12 -1.73 -0.05 0.00 -0.50 0.00 0.00 54.79 52.39 3iqo n ASP 69 Cb 0.47 -0.67 0.08 0.00 -1.14 0.00 0.00 41.12 39.85 3iqo n ASP 69 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3iqo h PHE 70 N -1.01 1.23 -0.54 2.11 3.57 -1.99 0.16 116.94 120.46 3iqo h PHE 70 Ca -0.31 -0.06 -0.08 0.00 3.53 0.00 0.00 57.97 61.05 3iqo h PHE 70 Cb 1.01 -0.38 -0.02 0.00 2.79 0.00 0.00 35.95 39.35 3iqo h PHE 70 CO 0.00 0.89 0.00 0.37 -2.23 0.00 0.00 178.31 177.34 3iqo h GLN 71 N 1.22 0.92 -0.30 1.11 5.75 -1.97 -0.36 115.11 121.49 3iqo h GLN 71 Ca 0.29 -0.27 -0.11 0.00 -0.15 0.00 0.00 58.65 58.41 3iqo h GLN 71 Cb 0.12 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.56 3iqo h GLN 71 CO -0.04 0.91 -0.29 0.93 -2.65 0.00 0.00 178.83 177.70 3iqo h GLU 72 N 0.85 0.61 -0.28 1.69 5.08 -1.78 -1.96 114.58 118.79 3iqo h GLU 72 Ca 0.16 -0.26 -0.02 0.00 -1.00 0.00 0.00 59.36 58.24 3iqo h GLU 72 Cb 0.50 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 3iqo h GLU 72 CO 0.02 0.83 0.10 0.35 -1.00 0.00 0.00 179.01 179.32 3iqo h PHE 73 N 0.53 0.45 -1.00 4.33 3.57 -0.52 -1.67 116.94 122.63 3iqo h PHE 73 Ca 0.07 -0.04 0.09 0.00 3.53 0.00 0.00 57.97 61.61 3iqo h PHE 73 Cb 0.77 -0.13 -0.07 0.00 2.79 0.00 0.00 35.95 39.30 3iqo h PHE 73 CO 0.03 0.46 0.64 0.52 -2.23 0.00 0.00 178.31 177.73 3iqo h MET 74 N 0.30 1.06 -0.81 1.11 2.86 -0.85 0.15 114.93 118.75 3iqo h MET 74 Ca 0.09 -0.06 -0.04 0.00 -2.06 0.00 0.00 59.70 57.63 3iqo h MET 74 Cb 0.21 -0.24 -0.04 0.00 0.06 0.00 0.00 31.60 31.60 3iqo h MET 74 CO -0.01 0.70 0.34 0.00 1.06 0.00 0.00 176.91 179.01 3iqo h ALA 75 N 1.49 1.05 -0.26 6.32 0.00 -1.07 -0.65 119.26 126.13 3iqo h ALA 75 Ca 0.46 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 55.19 3iqo h ALA 75 Cb 0.30 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3iqo h ALA 75 CO -0.21 0.66 0.16 0.35 0.00 0.00 0.00 179.25 180.21 3iqo h PHE 76 N 1.17 0.30 -0.86 0.00 3.57 -0.56 -1.21 116.94 119.34 3iqo h PHE 76 Ca 0.27 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.81 3iqo h PHE 76 Cb 0.19 -0.10 -0.05 0.00 2.79 0.00 0.00 35.95 38.78 3iqo h PHE 76 CO 0.02 0.18 0.56 0.28 -2.23 0.00 0.00 178.31 177.12 3iqo h VAL 77 N 0.32 1.15 -0.75 1.41 2.07 -0.71 -1.49 116.25 118.26 3iqo h VAL 77 Ca 0.10 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 67.22 3iqo h VAL 77 Cb -0.01 -0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 29.68 3iqo h VAL 77 CO -0.04 0.20 0.36 0.00 0.02 0.00 0.00 177.57 178.11 3iqo h ALA 78 N 1.35 1.23 -0.22 1.67 0.00 -0.84 0.78 119.26 123.23 3iqo h ALA 78 Ca 0.34 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 55.11 3iqo h ALA 78 Cb -0.01 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 3iqo h ALA 78 CO -0.11 0.59 0.13 0.52 0.00 0.00 0.00 179.25 180.39 3iqo h MET 79 N 1.06 0.27 -0.20 0.00 2.07 -0.26 -0.67 114.93 117.20 3iqo h MET 79 Ca 0.26 -0.02 -0.02 0.00 -2.07 0.00 0.00 59.70 57.85 3iqo h MET 79 Cb 0.10 -0.06 -0.01 0.00 -1.87 0.00 0.00 31.60 29.76 3iqo h MET 79 CO -0.03 0.18 0.04 0.82 1.07 0.00 0.00 176.91 178.99 3iqo h ILE 80 N 0.28 1.21 -0.62 -1.22 2.04 -0.82 -1.13 117.51 117.24 3iqo h ILE 80 Ca 0.09 -0.68 -0.03 0.00 1.00 0.00 0.00 64.86 65.24 3iqo h ILE 80 Cb -0.01 1.28 -0.03 0.00 -0.74 0.00 0.00 36.82 37.33 3iqo h ILE 80 CO -0.04 0.21 0.28 0.71 0.00 0.00 0.00 178.15 179.32 3iqo h THR 81 N 0.13 1.22 -0.51 -0.27 1.35 -0.76 -1.56 112.91 112.50 3iqo h THR 81 Ca 0.06 -0.65 -0.06 0.00 -0.55 0.00 0.00 66.41 65.22 3iqo h THR 81 Cb 0.28 0.50 -0.02 0.00 -1.73 0.00 0.00 68.15 67.18 3iqo h THR 81 CO 0.00 0.26 0.10 0.74 -0.25 0.00 0.00 175.52 176.37 3iqo h THR 82 N 0.86 1.25 -0.42 6.82 2.02 -1.00 0.50 112.91 122.93 3iqo h THR 82 Ca 0.21 -0.91 0.03 0.00 0.77 0.00 0.00 66.41 66.52 3iqo h THR 82 Cb 0.15 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 67.38 3iqo h THR 82 CO -0.02 0.33 0.28 0.00 0.37 0.00 0.00 175.52 176.47 3iqo h ALA 83 N 0.98 1.85 0.05 6.16 0.00 -0.93 -1.27 119.26 126.10 3iqo h ALA 83 Ca 0.16 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 3iqo h ALA 83 Cb 0.38 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.06 3iqo h ALA 83 CO 0.01 0.10 -0.63 0.00 0.00 0.00 0.00 179.25 178.73 3iqo h HIS 85 N -0.24 0.00 0.00 0.00 6.17 -0.71 -3.06 115.15 117.31 3iqo h HIS 85 Ca -0.09 0.00 0.00 0.00 0.71 0.00 0.00 60.37 60.99 3iqo h HIS 85 Cb 1.39 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.32 3iqo h HIS 85 CO 0.17 0.00 -1.38 0.39 0.71 0.00 0.00 177.93 177.82 3iqo n GLU 86 N -3.73 0.99 -0.12 5.26 1.02 -0.50 -4.06 120.64 119.50 3iqo n GLU 86 Ca -0.02 -0.09 0.10 0.00 -0.02 0.00 0.00 57.16 57.13 3iqo n GLU 86 Cb 0.14 -1.29 0.45 0.00 -0.02 0.00 0.00 31.44 30.71 3iqo n GLU 86 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 3iqo h PHE 87 N 0.00 0.56 0.00 -0.32 3.57 -0.87 -3.50 116.94 116.38 3iqo h PHE 87 Ca 0.00 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.51 3iqo h PHE 87 Cb 0.57 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.13 3iqo h PHE 87 CO 0.00 0.27 0.00 1.97 -2.23 0.00 0.00 178.31 178.32