#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iqq s SER 1 N 0.00 4.23 0.30 6.12 1.04 -1.26 -4.87 113.70 119.26 3iqq s SER 1 Ca 0.00 1.01 0.12 0.00 0.48 0.00 0.00 55.95 57.56 3iqq s SER 1 Cb 0.00 -1.62 0.43 0.00 0.10 0.00 0.00 66.02 64.93 3iqq s SER 1 CO 0.00 -2.10 1.64 -0.33 0.98 0.00 0.00 173.24 173.43 3iqq h GLU 2 N -1.18 0.00 -0.35 4.02 4.39 -2.05 -1.16 114.58 118.25 3iqq h GLU 2 Ca -0.48 0.00 -0.16 0.00 0.34 0.00 0.00 59.36 59.06 3iqq h GLU 2 Cb 1.31 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.95 3iqq h GLU 2 CO 0.63 0.56 -0.40 1.25 -1.16 0.00 0.00 179.01 179.88 3iqq h LEU 3 N 0.00 0.92 -0.61 1.33 6.46 -1.99 -0.96 115.31 120.47 3iqq h LEU 3 Ca -0.01 -0.43 -0.09 0.00 -0.12 0.00 0.00 57.88 57.23 3iqq h LEU 3 Cb 1.04 -0.26 -0.02 0.00 -0.73 0.00 0.00 40.66 40.69 3iqq h LEU 3 CO 0.07 1.20 0.01 -0.33 -0.62 0.00 0.00 178.44 178.78 3iqq h GLU 4 N 0.70 1.07 -0.96 1.25 5.08 -1.81 -0.53 114.58 119.39 3iqq h GLU 4 Ca 0.05 -0.34 0.12 0.00 -1.00 0.00 0.00 59.36 58.19 3iqq h GLU 4 Cb 0.98 -0.10 -0.08 0.00 0.50 0.00 0.00 28.75 30.05 3iqq h GLU 4 CO 0.09 1.04 0.59 0.87 -1.00 0.00 0.00 179.01 180.60 3iqq h LYS 5 N 0.97 0.91 -0.53 2.33 1.57 -1.18 -1.17 116.57 119.47 3iqq h LYS 5 Ca 0.17 -0.05 -0.06 0.00 -1.87 0.00 0.00 60.65 58.84 3iqq h LYS 5 Cb 0.55 -0.21 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 3iqq h LYS 5 CO 0.03 0.60 0.11 0.00 -0.57 0.00 0.00 179.45 179.63 3iqq h ALA 6 N 1.52 0.70 -0.62 3.86 0.00 -0.30 -1.68 119.26 122.74 3iqq h ALA 6 Ca 0.47 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 3iqq h ALA 6 Cb 0.47 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 3iqq h ALA 6 CO -0.27 0.42 0.31 0.28 0.00 0.00 0.00 179.25 179.99 3iqq h VAL 7 N 0.75 1.21 -0.52 0.00 2.07 -0.61 -1.75 116.25 117.41 3iqq h VAL 7 Ca 0.16 -0.57 -0.10 0.00 0.82 0.00 0.00 66.70 67.02 3iqq h VAL 7 Cb 0.36 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 3iqq h VAL 7 CO 0.00 0.24 -0.06 -0.37 0.02 0.00 0.00 177.57 177.40 3iqq h VAL 8 N 0.84 1.27 -0.60 2.57 -1.51 -1.12 -2.93 116.25 114.77 3iqq h VAL 8 Ca 0.21 -1.18 0.05 0.00 -1.23 0.00 0.00 66.70 64.56 3iqq h VAL 8 Cb 0.09 0.98 -0.05 0.00 -2.13 0.00 0.00 31.29 30.19 3iqq h VAL 8 CO -0.03 0.42 0.31 0.00 -1.23 0.00 0.00 177.57 177.04 3iqq h ALA 9 N 0.92 0.78 -0.01 5.19 0.00 -1.09 0.13 119.26 125.19 3iqq h ALA 9 Ca 0.14 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.09 3iqq h ALA 9 Cb 0.60 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 3iqq h ALA 9 CO 0.04 -0.03 -0.11 -0.07 0.00 0.00 0.00 179.25 179.08 3iqq h LEU 10 N 0.59 -0.31 0.07 0.00 3.38 -1.21 -0.20 115.31 117.62 3iqq h LEU 10 Ca 0.27 0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.30 3iqq h LEU 10 Cb 0.17 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 3iqq h LEU 10 CO -0.18 -0.15 -0.11 0.40 0.09 0.00 0.00 178.44 178.48 3iqq h ILE 11 N -0.18 0.73 -0.38 1.22 2.04 -1.30 -2.51 117.51 117.13 3iqq h ILE 11 Ca 0.04 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.90 3iqq h ILE 11 Cb 0.24 0.73 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 3iqq h ILE 11 CO -0.12 0.00 0.23 -0.78 0.00 0.00 0.00 178.15 177.48 3iqq h ASP 12 N -0.23 0.46 -0.11 1.72 1.82 -0.45 -2.37 116.42 117.26 3iqq h ASP 12 Ca 0.02 -0.05 -0.19 0.00 -0.39 0.00 0.00 57.03 56.42 3iqq h ASP 12 Cb 0.24 -0.12 0.01 0.00 0.68 0.00 0.00 39.33 40.15 3iqq h ASP 12 CO -0.06 0.38 -0.65 0.58 -1.61 0.00 0.00 179.24 177.87 3iqq h VAL 13 N 0.50 1.33 -0.58 2.25 2.07 -1.07 -1.88 116.25 118.87 3iqq h VAL 13 Ca 0.14 -1.93 0.09 0.00 0.82 0.00 0.00 66.70 65.82 3iqq h VAL 13 Cb 0.00 2.15 -0.07 0.00 -1.52 0.00 0.00 31.29 31.85 3iqq h VAL 13 CO -0.03 0.59 0.18 0.15 0.02 0.00 0.00 177.57 178.48 3iqq h PHE 14 N 0.29 0.30 -0.07 1.57 3.57 -1.35 -2.55 116.94 118.70 3iqq h PHE 14 Ca -0.05 0.03 -0.17 0.00 3.53 0.00 0.00 57.97 61.31 3iqq h PHE 14 Cb 1.30 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.98 3iqq h PHE 14 CO 0.10 0.05 -0.68 0.45 -2.23 0.00 0.00 178.31 176.00 3iqq h HIS 15 N 0.34 0.42 -0.64 0.41 3.86 -1.38 0.33 115.15 118.49 3iqq h HIS 15 Ca 0.29 -0.18 0.13 0.00 -1.16 0.00 0.00 60.37 59.46 3iqq h HIS 15 Cb 0.38 -0.07 -0.10 0.00 1.06 0.00 0.00 27.41 28.68 3iqq h HIS 15 CO -0.20 0.90 0.04 1.96 0.86 0.00 0.00 177.93 181.49 3iqq h GLN 16 N 0.22 0.14 0.16 2.45 4.20 -1.01 -1.72 115.11 119.56 3iqq h GLN 16 Ca -0.02 -0.01 -0.34 0.00 0.06 0.00 0.00 58.65 58.35 3iqq h GLN 16 Cb 1.23 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.98 3iqq h GLN 16 CO 0.11 0.10 -1.68 1.88 -0.67 0.00 0.00 178.83 178.57 3iqq h TYR 17 N 0.15 0.62 -0.10 2.96 -1.99 -1.27 -3.37 116.97 113.96 3iqq h TYR 17 Ca 0.34 -0.45 -0.12 0.00 2.00 0.00 0.00 58.73 60.50 3iqq h TYR 17 Cb 0.55 -0.02 -0.01 0.00 2.00 0.00 0.00 36.73 39.25 3iqq h TYR 17 CO -0.34 1.56 -0.47 0.66 -0.00 0.00 0.00 178.16 179.57 3iqq h SER 18 N 0.09 0.26 0.10 3.88 4.64 -0.22 -2.77 113.55 119.53 3iqq h SER 18 Ca -0.31 -0.12 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 3iqq h SER 18 Cb 2.07 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 64.09 3iqq h SER 18 CO 0.17 0.69 0.00 0.61 -0.87 0.00 0.00 176.83 177.43 3iqq n GLY 19 N -0.05 -1.01 0.24 -0.77 0.00 -0.66 -3.98 105.19 98.96 3iqq n GLY 19 Ca -0.02 -0.18 -0.08 0.00 0.00 0.00 0.00 46.02 45.74 3iqq n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3iqq h ARG 20 N 0.00 0.77 -3.70 1.61 3.08 -1.65 -3.46 114.38 111.03 3iqq h ARG 20 Ca 0.00 -0.13 -0.08 0.00 0.07 0.00 0.00 59.98 59.84 3iqq h ARG 20 Cb 0.05 -0.13 -0.13 0.00 0.08 0.00 0.00 29.97 29.84 3iqq h ARG 20 CO 0.00 0.67 -0.28 -1.21 -1.07 0.00 0.00 179.97 178.08 3iqq s GLU 21 N -5.60 0.95 3.26 0.04 2.02 -1.26 -5.11 118.70 112.99 3iqq s GLU 21 Ca -0.13 -0.92 0.00 0.00 0.02 0.00 0.00 54.97 53.94 3iqq s GLU 21 Cb 0.12 0.38 0.00 0.00 0.10 0.00 0.00 34.13 34.73 3iqq s GLU 21 CO 0.78 -0.33 0.00 0.41 0.02 0.00 0.00 175.26 176.13 3iqq n GLY 22 N -0.13 2.15 3.68 -1.39 0.00 -1.26 -4.40 105.19 103.84 3iqq n GLY 22 Ca -0.14 -0.34 -0.48 0.00 0.00 0.00 0.00 46.02 45.06 3iqq n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3iqq n ASP 23 N -0.49 3.48 0.00 1.61 -0.08 -1.26 -4.84 116.55 114.96 3iqq n ASP 23 Ca 0.00 0.97 0.13 0.00 -1.51 0.00 0.00 54.79 54.38 3iqq n ASP 23 Cb 0.00 -1.38 0.63 0.00 2.34 0.00 0.00 41.12 42.71 3iqq n ASP 23 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3iqq n LYS 24 N 6.62 0.24 -0.10 -0.67 5.02 -1.26 -2.97 118.16 125.05 3iqq n LYS 24 Ca 0.22 0.04 0.08 0.00 -2.02 0.00 0.00 58.31 56.64 3iqq n LYS 24 Cb 0.30 -1.50 0.13 0.00 -0.02 0.00 0.00 35.03 33.94 3iqq n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3iqq n HIS 25 N -1.36 0.26 -4.09 2.13 8.25 -1.26 -3.37 115.22 115.78 3iqq n HIS 25 Ca 0.10 -0.19 -0.14 0.00 -0.26 0.00 0.00 57.72 57.24 3iqq n HIS 25 Cb 0.25 -0.01 -0.12 0.00 1.12 0.00 0.00 29.99 31.23 3iqq n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3iqq s LYS 26 N -1.24 0.59 -0.19 -0.41 1.02 -1.16 -4.11 119.74 114.24 3iqq s LYS 26 Ca 0.25 -0.79 -0.21 0.00 0.02 0.00 0.00 55.97 55.24 3iqq s LYS 26 Cb 0.15 -0.40 -0.03 0.00 -0.52 0.00 0.00 37.83 37.04 3iqq s LYS 26 CO 0.22 0.08 0.62 -0.51 -0.92 0.00 0.00 175.35 174.84 3iqq s LEU 27 N -1.60 4.15 0.79 3.17 1.43 0.59 -4.63 118.68 122.59 3iqq s LEU 27 Ca -0.08 0.83 -0.08 0.00 -1.03 0.00 0.00 54.13 53.77 3iqq s LEU 27 Cb -0.10 -2.88 0.13 0.00 0.03 0.00 0.00 46.19 43.37 3iqq s LEU 27 CO 0.01 -0.26 1.10 -1.59 0.23 0.00 0.00 176.35 175.84 3iqq s LYS 28 N 1.85 1.53 0.20 1.70 -2.85 -1.26 -0.30 119.74 120.61 3iqq s LYS 28 Ca 0.29 -0.60 -0.11 0.00 -1.00 0.00 0.00 55.97 54.55 3iqq s LYS 28 Cb -0.16 -2.12 0.25 0.00 -2.06 0.00 0.00 37.83 33.73 3iqq s LYS 28 CO 0.10 -1.68 1.73 0.87 0.10 0.00 0.00 175.35 176.48 3iqq h LYS 29 N -0.90 0.31 -0.43 1.78 1.57 -1.96 -0.92 116.57 116.02 3iqq h LYS 29 Ca -0.42 -0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.28 3iqq h LYS 29 Cb 1.27 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 33.49 3iqq h LYS 29 CO 0.46 0.21 0.01 0.66 -0.57 0.00 0.00 179.45 180.22 3iqq h SER 30 N 0.32 0.67 -0.36 0.86 4.64 -1.98 0.11 113.55 117.82 3iqq h SER 30 Ca 0.29 -0.15 -0.09 0.00 -0.47 0.00 0.00 61.79 61.37 3iqq h SER 30 Cb 0.37 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 62.28 3iqq h SER 30 CO -0.32 0.73 -0.13 -0.33 -0.87 0.00 0.00 176.83 175.91 3iqq h GLU 31 N 0.66 0.72 -0.28 4.77 5.08 -1.67 -2.57 114.58 121.29 3iqq h GLU 31 Ca 0.13 -0.30 -0.01 0.00 -1.00 0.00 0.00 59.36 58.19 3iqq h GLU 31 Cb 0.40 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 3iqq h GLU 31 CO 0.02 0.90 0.14 1.25 -1.00 0.00 0.00 179.01 180.31 3iqq h LEU 32 N 0.50 0.36 -0.67 1.33 6.46 -0.92 -1.85 115.31 120.53 3iqq h LEU 32 Ca 0.08 -0.11 0.02 0.00 -0.12 0.00 0.00 57.88 57.76 3iqq h LEU 32 Cb 0.66 -0.09 -0.04 0.00 -0.73 0.00 0.00 40.66 40.46 3iqq h LEU 32 CO 0.04 0.37 0.42 0.50 -0.62 0.00 0.00 178.44 179.15 3iqq h LYS 33 N 0.33 0.81 -0.08 1.25 3.64 -0.77 -1.70 116.57 120.06 3iqq h LYS 33 Ca 0.10 -0.05 -0.16 0.00 -1.27 0.00 0.00 60.65 59.27 3iqq h LYS 33 Cb 0.09 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.72 3iqq h LYS 33 CO -0.01 0.54 -0.66 0.93 -2.27 0.00 0.00 179.45 177.97 3iqq h GLU 34 N 0.84 0.32 0.23 1.90 4.39 -1.39 -0.49 114.58 120.37 3iqq h GLU 34 Ca 0.26 -0.24 -0.00 0.00 0.34 0.00 0.00 59.36 59.72 3iqq h GLU 34 Cb -0.01 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.67 3iqq h GLU 34 CO -0.09 0.87 -0.17 1.25 -1.16 0.00 0.00 179.01 179.70 3iqq h LEU 35 N 0.22 -0.43 -0.04 1.33 6.46 -0.99 0.82 115.31 122.69 3iqq h LEU 35 Ca -0.02 0.03 0.02 0.00 -0.12 0.00 0.00 57.88 57.80 3iqq h LEU 35 Cb 1.20 0.14 -0.03 0.00 -0.73 0.00 0.00 40.66 41.24 3iqq h LEU 35 CO 0.11 -0.27 -0.11 0.40 -0.62 0.00 0.00 178.44 177.95 3iqq h ILE 36 N -0.40 0.72 -0.15 4.05 2.04 -1.19 0.20 117.51 122.78 3iqq h ILE 36 Ca -0.01 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.73 3iqq h ILE 36 Cb 0.35 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 3iqq h ILE 36 CO -0.00 0.00 -0.42 0.78 0.00 0.00 0.00 178.15 178.51 3iqq h ASN 37 N -0.17 0.36 0.37 1.72 -0.26 -1.01 -1.54 115.58 115.05 3iqq h ASN 37 Ca 0.05 -0.16 -0.32 0.00 -0.56 0.00 0.00 56.30 55.32 3iqq h ASN 37 Cb 0.24 -0.10 -0.04 0.00 -1.06 0.00 0.00 38.32 37.36 3iqq h ASN 37 CO -0.14 0.74 -1.81 0.59 -1.06 0.00 0.00 177.43 175.75 3iqq n ASN 38 N -4.02 1.21 -0.00 5.81 3.02 0.27 -4.40 115.26 117.16 3iqq n ASN 38 Ca -0.02 0.34 0.02 0.00 -0.03 0.00 0.00 54.58 54.89 3iqq n ASN 38 Cb 0.50 -0.27 -0.02 0.00 -0.61 0.00 0.00 39.78 39.38 3iqq n ASN 38 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3iqq n GLU 39 N -3.16 4.83 -0.50 3.52 -0.58 0.70 -4.66 120.64 120.79 3iqq n GLU 39 Ca -0.22 -0.01 0.07 0.00 -0.42 0.00 0.00 57.16 56.58 3iqq n GLU 39 Cb 1.05 -0.73 0.14 0.00 -0.57 0.00 0.00 31.44 31.33 3iqq n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3iqq n LEU 40 N -1.18 2.12 0.30 -4.62 4.77 -0.58 -4.88 117.00 112.93 3iqq n LEU 40 Ca 0.00 -3.11 0.19 0.00 -0.03 0.00 0.00 56.01 53.06 3iqq n LEU 40 Cb 0.06 -0.38 0.88 0.00 -2.33 0.00 0.00 43.42 41.65 3iqq n LEU 40 CO 0.07 0.94 1.06 0.77 -1.33 0.00 0.00 177.39 178.90 3iqq h SER 41 N 0.54 0.00 1.00 -1.43 4.64 -1.76 -0.71 113.55 115.82 3iqq h SER 41 Ca -0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 3iqq h SER 41 Cb 1.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.23 3iqq h SER 41 CO 0.01 0.01 -0.38 1.41 -0.87 0.00 0.00 176.83 177.02 3iqq n HIS 42 N -3.14 0.53 -0.02 4.77 8.25 -1.26 -4.35 115.22 120.00 3iqq n HIS 42 Ca -0.01 0.15 0.01 0.00 -0.26 0.00 0.00 57.72 57.61 3iqq n HIS 42 Cb 0.22 -0.66 -0.06 0.00 1.12 0.00 0.00 29.99 30.60 3iqq n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3iqq n PHE 43 N -2.01 0.00 -4.10 4.41 3.72 -0.64 -5.04 117.46 113.80 3iqq n PHE 43 Ca 0.05 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.30 3iqq n PHE 43 Cb 0.41 -0.26 -0.12 0.00 -0.94 0.00 0.00 39.48 38.56 3iqq n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3iqq s LEU 44 N -3.97 2.17 0.17 4.37 1.43 -0.37 -5.12 118.68 117.37 3iqq s LEU 44 Ca -0.03 -0.40 -0.30 0.00 -1.03 0.00 0.00 54.13 52.37 3iqq s LEU 44 Cb 0.04 -0.21 -0.08 0.00 0.03 0.00 0.00 46.19 45.97 3iqq s LEU 44 CO 0.33 -0.11 1.16 -0.70 0.23 0.00 0.00 176.35 177.26 3iqq s GLU 45 N -1.09 4.53 0.06 1.70 2.12 -1.26 -4.44 118.70 120.31 3iqq s GLU 45 Ca -0.06 1.80 -0.37 0.00 0.36 0.00 0.00 54.97 56.70 3iqq s GLU 45 Cb -0.07 -3.26 -0.18 0.00 0.26 0.00 0.00 34.13 30.87 3iqq s GLU 45 CO 0.00 -0.03 1.07 -1.91 -0.54 0.00 0.00 175.26 173.85 3iqq n GLU 46 N 2.55 0.37 -2.84 4.30 2.13 -1.26 -4.89 120.64 121.00 3iqq n GLU 46 Ca 0.04 0.13 -0.43 0.00 0.66 0.00 0.00 57.16 57.57 3iqq n GLU 46 Cb 0.45 -1.60 -0.04 0.00 0.27 0.00 0.00 31.44 30.52 3iqq n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 3iqq s ILE 47 N -0.04 4.58 -0.07 6.31 1.01 -1.26 -4.88 121.20 126.86 3iqq s ILE 47 Ca 0.85 1.02 0.01 0.00 0.00 0.00 0.00 60.65 62.52 3iqq s ILE 47 Cb -1.12 -4.34 0.02 0.00 0.01 0.00 0.00 42.46 37.03 3iqq s ILE 47 CO 0.54 -0.60 0.98 0.29 0.00 0.00 0.00 174.94 176.16 3iqq n LYS 48 N 6.81 2.72 -4.27 2.79 5.02 -1.26 -5.00 118.16 124.97 3iqq n LYS 48 Ca 0.06 -1.47 -0.19 0.00 -2.02 0.00 0.00 58.31 54.69 3iqq n LYS 48 Cb 0.48 -1.02 -0.15 0.00 -0.02 0.00 0.00 35.03 34.32 3iqq n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3iqq s GLU 49 N -0.93 0.79 0.27 1.97 8.01 -1.26 -5.04 118.70 122.51 3iqq s GLU 49 Ca 0.02 -0.22 0.00 0.00 0.01 0.00 0.00 54.97 54.78 3iqq s GLU 49 Cb 0.01 -0.76 0.61 0.00 -4.31 0.00 0.00 34.13 29.67 3iqq s GLU 49 CO 0.01 0.06 1.72 0.37 0.01 0.00 0.00 175.26 177.42 3iqq h GLN 50 N 6.53 0.43 0.00 1.61 5.75 -2.01 -2.14 115.11 125.28 3iqq h GLN 50 Ca -0.34 -0.03 -0.00 0.00 -0.15 0.00 0.00 58.65 58.13 3iqq h GLN 50 Cb 1.17 -0.10 -0.00 0.00 1.07 0.00 0.00 27.48 29.62 3iqq h GLN 50 CO 0.49 0.29 -0.01 1.05 -2.65 0.00 0.00 178.83 177.99 3iqq h GLU 51 N 0.44 0.00 -0.01 1.69 4.11 -1.99 -1.68 114.58 117.15 3iqq h GLU 51 Ca 0.50 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.89 3iqq h GLU 51 Cb 0.86 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.11 3iqq h GLU 51 CO -0.47 0.01 -0.12 0.28 0.07 0.00 0.00 179.01 178.78 3iqq h VAL 52 N 0.00 1.55 -0.85 -1.06 2.07 -1.82 -1.47 116.25 114.68 3iqq h VAL 52 Ca -0.00 -1.80 0.16 0.00 0.82 0.00 0.00 66.70 65.88 3iqq h VAL 52 Cb 0.42 2.72 -0.16 0.00 -1.52 0.00 0.00 31.29 32.74 3iqq h VAL 52 CO 0.00 0.48 -0.25 0.58 0.02 0.00 0.00 177.57 178.40 3iqq h VAL 53 N -0.59 0.12 -0.26 2.57 2.07 -1.47 -0.67 116.25 118.02 3iqq h VAL 53 Ca -0.01 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.46 3iqq h VAL 53 Cb 0.86 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.74 3iqq h VAL 53 CO 0.03 0.00 -0.03 0.44 0.02 0.00 0.00 177.57 178.03 3iqq h ASP 54 N -0.02 0.47 -0.63 0.57 3.32 -1.27 -1.90 116.42 116.97 3iqq h ASP 54 Ca 0.38 -0.34 -0.08 0.00 0.02 0.00 0.00 57.03 57.02 3iqq h ASP 54 Cb 0.62 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 40.01 3iqq h ASP 54 CO -0.88 0.70 0.08 0.50 -1.72 0.00 0.00 179.24 177.91 3iqq h LYS 55 N 0.24 1.07 -0.23 3.56 1.63 -1.01 -0.91 116.57 120.92 3iqq h LYS 55 Ca 0.07 -0.29 -0.01 0.00 -0.85 0.00 0.00 60.65 59.57 3iqq h LYS 55 Cb 0.47 -0.12 -0.01 0.00 -0.60 0.00 0.00 32.23 31.97 3iqq h LYS 55 CO 0.02 1.00 0.12 0.28 -3.45 0.00 0.00 179.45 177.42 3iqq h VAL 56 N 1.00 1.12 -0.74 2.00 2.07 -1.04 -1.29 116.25 119.38 3iqq h VAL 56 Ca 0.19 -0.34 -0.03 0.00 0.82 0.00 0.00 66.70 67.34 3iqq h VAL 56 Cb 0.46 0.93 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 3iqq h VAL 56 CO 0.02 0.12 0.33 -0.03 0.02 0.00 0.00 177.57 178.03 3iqq h MET 57 N 0.26 1.08 -0.86 1.57 1.85 -1.21 -0.50 114.93 117.11 3iqq h MET 57 Ca 0.08 -0.17 0.04 0.00 -0.61 0.00 0.00 59.70 59.03 3iqq h MET 57 Cb 0.08 -0.19 -0.05 0.00 0.43 0.00 0.00 31.60 31.87 3iqq h MET 57 CO -0.01 0.86 0.55 1.49 -0.40 0.00 0.00 176.91 179.40 3iqq h GLU 58 N 1.04 1.03 -0.07 0.39 4.81 -0.91 0.11 114.58 120.99 3iqq h GLU 58 Ca 0.25 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.40 3iqq h GLU 58 Cb 0.15 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.30 3iqq h GLU 58 CO -0.03 0.68 -0.02 1.15 -0.73 0.00 0.00 179.01 180.07 3iqq h THR 59 N 1.06 1.29 0.00 0.32 2.02 -0.78 -3.31 112.91 113.52 3iqq h THR 59 Ca 0.35 -0.92 -0.11 0.00 0.77 0.00 0.00 66.41 66.50 3iqq h THR 59 Cb 0.03 1.78 -0.02 0.00 -1.74 0.00 0.00 68.15 68.19 3iqq h THR 59 CO -0.12 0.25 -0.53 -0.07 0.37 0.00 0.00 175.52 175.42 3iqq h LEU 60 N -0.21 0.00 -6.66 2.58 3.38 -0.81 -3.40 115.31 110.18 3iqq h LEU 60 Ca 0.02 0.00 -0.63 0.00 0.09 0.00 0.00 57.88 57.36 3iqq h LEU 60 Cb 0.41 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.16 3iqq h LEU 60 CO 0.01 0.53 2.34 -0.67 0.09 0.00 0.00 178.44 180.74 3iqq n ASP 61 N -3.38 3.12 -0.21 -0.43 2.03 0.36 -4.78 116.55 113.26 3iqq n ASP 61 Ca 0.01 -2.74 -0.06 0.00 0.52 0.00 0.00 54.79 52.52 3iqq n ASP 61 Cb 0.67 -1.38 0.10 0.00 -0.72 0.00 0.00 41.12 39.79 3iqq n ASP 61 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 3iqq h SER 62 N 7.63 0.97 0.10 1.67 0.02 -1.85 -2.74 113.55 119.35 3iqq h SER 62 Ca 0.44 -0.19 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 3iqq h SER 62 Cb 0.71 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 63.00 3iqq h SER 62 CO 1.81 0.93 -0.09 -0.90 -1.14 0.00 0.00 176.83 177.44 3iqq n ASP 63 N -4.24 1.16 -1.20 3.07 5.68 -1.26 -4.96 116.55 114.80 3iqq n ASP 63 Ca 0.05 -1.19 -0.07 0.00 -0.50 0.00 0.00 54.79 53.08 3iqq n ASP 63 Cb 0.25 0.03 0.01 0.00 -1.14 0.00 0.00 41.12 40.28 3iqq n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3iqq n GLY 64 N 1.23 0.34 0.80 6.12 0.00 -1.03 -4.95 105.19 107.69 3iqq n GLY 64 Ca 0.17 -0.47 0.07 0.00 0.00 0.00 0.00 46.02 45.79 3iqq n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3iqq n ASP 65 N 0.34 3.06 0.00 1.61 5.75 -1.26 -4.97 116.55 121.07 3iqq n ASP 65 Ca -0.03 -1.94 0.00 0.00 -0.01 0.00 0.00 54.79 52.82 3iqq n ASP 65 Cb 0.53 -0.25 0.00 0.00 -1.03 0.00 0.00 41.12 40.37 3iqq n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3iqq n GLY 66 N 0.84 1.32 3.31 6.12 0.00 -1.26 -5.01 105.19 110.50 3iqq n GLY 66 Ca 0.14 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.00 3iqq n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3iqq s GLU 67 N -0.34 1.29 -0.38 1.61 2.02 -1.26 -4.62 118.70 117.02 3iqq s GLU 67 Ca 0.00 -1.66 -0.07 0.00 0.02 0.00 0.00 54.97 53.27 3iqq s GLU 67 Cb 0.00 -0.49 0.07 0.00 0.10 0.00 0.00 34.13 33.81 3iqq s GLU 67 CO 0.00 -0.13 0.18 0.00 0.02 0.00 0.00 175.26 175.33 3iqq n ASP 69 N 4.80 0.14 -0.00 0.00 5.68 -1.26 -0.30 116.55 125.62 3iqq n ASP 69 Ca -0.10 -1.50 -0.05 0.00 -0.50 0.00 0.00 54.79 52.65 3iqq n ASP 69 Cb 0.43 -0.99 0.17 0.00 -1.14 0.00 0.00 41.12 39.58 3iqq n ASP 69 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3iqq h PHE 70 N -1.72 0.60 -0.35 2.11 3.57 -1.99 0.14 116.94 119.29 3iqq h PHE 70 Ca -0.42 -0.14 -0.00 0.00 3.53 0.00 0.00 57.97 60.93 3iqq h PHE 70 Cb 1.17 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 39.75 3iqq h PHE 70 CO 0.00 0.76 0.20 0.37 -2.23 0.00 0.00 178.31 177.41 3iqq h GLN 71 N 0.46 0.48 -0.34 1.11 4.15 -1.95 -0.91 115.11 118.11 3iqq h GLN 71 Ca 0.06 -0.05 -0.09 0.00 0.77 0.00 0.00 58.65 59.34 3iqq h GLN 71 Cb 0.73 -0.10 -0.02 0.00 0.21 0.00 0.00 27.48 28.30 3iqq h GLN 71 CO 0.06 0.38 -0.16 0.93 -1.93 0.00 0.00 178.83 178.11 3iqq h GLU 72 N 0.45 0.62 -0.54 1.69 5.08 -1.79 -2.34 114.58 117.74 3iqq h GLU 72 Ca 0.12 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.27 3iqq h GLU 72 Cb 0.03 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 3iqq h GLU 72 CO -0.02 0.76 0.32 0.35 -1.00 0.00 0.00 179.01 179.42 3iqq h PHE 73 N 0.56 0.73 -0.82 4.33 3.57 -0.51 -1.84 116.94 122.96 3iqq h PHE 73 Ca 0.09 -0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.55 3iqq h PHE 73 Cb 0.60 -0.24 -0.04 0.00 2.79 0.00 0.00 35.95 39.07 3iqq h PHE 73 CO 0.03 0.51 0.38 0.52 -2.23 0.00 0.00 178.31 177.51 3iqq h MET 74 N 0.73 1.20 -0.84 1.11 2.86 -0.79 -0.37 114.93 118.82 3iqq h MET 74 Ca 0.19 -0.19 0.08 0.00 -2.06 0.00 0.00 59.70 57.72 3iqq h MET 74 Cb 0.01 -0.21 -0.07 0.00 0.06 0.00 0.00 31.60 31.39 3iqq h MET 74 CO -0.03 0.93 0.50 0.00 1.06 0.00 0.00 176.91 179.37 3iqq h ALA 75 N 1.23 1.18 -0.30 6.32 0.00 -1.29 0.17 119.26 126.57 3iqq h ALA 75 Ca 0.28 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 3iqq h ALA 75 Cb 0.15 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3iqq h ALA 75 CO -0.03 0.19 0.16 0.35 0.00 0.00 0.00 179.25 179.92 3iqq h PHE 76 N 0.89 0.42 -0.68 0.00 3.57 -0.27 -1.04 116.94 119.82 3iqq h PHE 76 Ca 0.38 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.90 3iqq h PHE 76 Cb 0.26 -0.13 -0.04 0.00 2.79 0.00 0.00 35.95 38.83 3iqq h PHE 76 CO -0.04 0.34 0.43 0.28 -2.23 0.00 0.00 178.31 177.09 3iqq h VAL 77 N 0.37 1.11 -0.77 1.41 2.07 -0.65 -0.74 116.25 119.04 3iqq h VAL 77 Ca 0.11 -0.29 0.07 0.00 0.82 0.00 0.00 66.70 67.40 3iqq h VAL 77 Cb 0.07 0.19 -0.06 0.00 -1.52 0.00 0.00 31.29 29.96 3iqq h VAL 77 CO -0.02 0.15 0.46 0.00 0.02 0.00 0.00 177.57 178.18 3iqq h ALA 78 N 1.28 1.06 -0.18 1.67 0.00 -0.34 0.10 119.26 122.86 3iqq h ALA 78 Ca 0.27 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 3iqq h ALA 78 Cb -0.01 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3iqq h ALA 78 CO -0.10 0.15 0.07 0.52 0.00 0.00 0.00 179.25 179.90 3iqq h MET 79 N 0.82 0.26 -0.01 0.00 2.07 -0.60 -0.73 114.93 116.74 3iqq h MET 79 Ca 0.35 -0.05 0.00 0.00 -2.07 0.00 0.00 59.70 57.93 3iqq h MET 79 Cb 0.21 -0.04 -0.00 0.00 -1.87 0.00 0.00 31.60 29.90 3iqq h MET 79 CO -0.19 0.33 0.01 0.82 1.07 0.00 0.00 176.91 178.95 3iqq h ILE 80 N 0.14 1.01 -0.55 -1.22 2.04 -0.83 -1.78 117.51 116.31 3iqq h ILE 80 Ca 0.06 -0.02 -0.11 0.00 1.00 0.00 0.00 64.86 65.79 3iqq h ILE 80 Cb 0.16 0.99 -0.02 0.00 -0.74 0.00 0.00 36.82 37.22 3iqq h ILE 80 CO -0.01 0.01 -0.10 0.74 0.00 0.00 0.00 178.15 178.79 3iqq h THR 81 N 0.02 1.27 -0.07 -0.27 2.02 -0.67 -1.56 112.91 113.64 3iqq h THR 81 Ca 0.01 -1.26 0.00 0.00 0.77 0.00 0.00 66.41 65.93 3iqq h THR 81 Cb 0.00 0.94 -0.00 0.00 -1.74 0.00 0.00 68.15 67.35 3iqq h THR 81 CO -0.00 0.45 0.04 0.74 0.37 0.00 0.00 175.52 177.12 3iqq h THR 82 N 0.93 1.01 0.00 3.16 2.02 -1.15 -2.90 112.91 115.98 3iqq h THR 82 Ca 0.14 -0.03 -0.03 0.00 0.77 0.00 0.00 66.41 67.26 3iqq h THR 82 Cb 0.67 0.92 -0.00 0.00 -1.74 0.00 0.00 68.15 67.99 3iqq h THR 82 CO 0.05 0.02 -0.15 0.00 0.37 0.00 0.00 175.52 175.80 3iqq h ALA 83 N 1.03 1.35 -0.19 6.16 0.00 -0.63 -2.99 119.26 123.99 3iqq h ALA 83 Ca 0.03 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 3iqq h ALA 83 Cb -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3iqq h ALA 83 CO -0.01 0.19 -0.12 0.00 0.00 0.00 0.00 179.25 179.31 3iqq s HIS 85 N -4.75 3.56 -0.11 0.00 -3.43 -1.13 -3.58 115.29 105.85 3iqq s HIS 85 Ca -0.06 -3.06 0.03 0.00 -0.80 0.00 0.00 55.06 51.17 3iqq s HIS 85 Cb 0.15 -2.89 0.00 0.00 -1.43 0.00 0.00 32.58 28.42 3iqq s HIS 85 CO 0.74 -0.88 -0.23 -1.21 -2.00 0.00 0.00 174.74 171.17 3iqq s GLU 86 N 0.49 2.95 -0.02 -0.38 8.01 -1.14 -4.85 118.70 123.75 3iqq s GLU 86 Ca 0.13 -0.84 -0.33 0.00 0.01 0.00 0.00 54.97 53.94 3iqq s GLU 86 Cb -0.21 -2.28 -0.11 0.00 -4.31 0.00 0.00 34.13 27.21 3iqq s GLU 86 CO -0.05 0.11 1.88 0.34 0.01 0.00 0.00 175.26 177.55 3iqq n PHE 87 N 3.71 2.39 0.00 1.61 -0.00 -1.23 -4.88 117.46 119.06 3iqq n PHE 87 Ca -0.19 -0.09 0.00 0.00 -0.00 0.00 0.00 57.45 57.17 3iqq n PHE 87 Cb 0.52 -2.70 0.00 0.00 -0.00 0.00 0.00 39.48 37.31 3iqq n PHE 87 CO 0.00 0.00 0.00 1.97 -0.00 0.00 0.00 176.76 178.73