#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bpq s LEU 4 N 0.00 2.47 -0.08 1.34 1.43 -0.03 -5.00 118.68 118.80 3bpq s LEU 4 Ca 0.00 -0.90 0.00 0.00 -1.03 0.00 0.00 54.13 52.20 3bpq s LEU 4 Cb 0.00 -0.94 0.02 0.00 0.03 0.00 0.00 46.19 45.30 3bpq s LEU 4 CO 0.00 0.01 -0.07 -0.36 0.23 0.00 0.00 176.35 176.16 3bpq s PHE 5 N -2.09 1.21 0.44 0.29 0.40 -1.26 -0.61 117.98 116.35 3bpq s PHE 5 Ca 0.20 -0.50 -0.25 0.00 -0.60 0.00 0.00 56.93 55.78 3bpq s PHE 5 Cb -0.06 -1.02 -0.08 0.00 0.51 0.00 0.00 43.02 42.37 3bpq s PHE 5 CO 0.09 -0.37 1.27 0.00 0.70 0.00 0.00 175.22 176.90 3bpq s ALA 6 N 1.38 3.13 0.22 5.36 0.00 -0.42 -4.92 121.76 126.51 3bpq s ALA 6 Ca -0.02 1.16 -0.16 0.00 0.00 0.00 0.00 51.96 52.93 3bpq s ALA 6 Cb -0.14 -3.46 0.23 0.00 0.00 0.00 0.00 23.12 19.75 3bpq s ALA 6 CO -0.04 -0.84 1.58 -0.22 0.00 0.00 0.00 175.76 176.25 3bpq h LYS 7 N 2.37 -0.06 -0.86 0.00 3.11 -1.91 -1.42 116.57 117.79 3bpq h LYS 7 Ca -0.50 0.00 0.10 0.00 -2.81 0.00 0.00 60.65 57.45 3bpq h LYS 7 Cb 1.25 0.01 -0.06 0.00 -1.00 0.00 0.00 32.23 32.44 3bpq h LYS 7 CO 0.61 -0.04 0.56 1.15 -2.81 0.00 0.00 179.45 178.92 3bpq h THR 8 N -0.07 0.96 -0.92 1.00 2.02 -1.91 -0.77 112.91 113.22 3bpq h THR 8 Ca 0.32 -0.29 0.21 0.00 0.77 0.00 0.00 66.41 67.42 3bpq h THR 8 Cb 0.58 0.05 -0.07 0.00 -1.74 0.00 0.00 68.15 66.97 3bpq h THR 8 CO -0.80 0.15 0.61 0.15 0.37 0.00 0.00 175.52 176.00 3bpq h PHE 9 N 0.84 0.53 -0.33 3.16 3.57 -1.09 0.27 116.94 123.89 3bpq h PHE 9 Ca 0.40 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.82 3bpq h PHE 9 Cb 0.43 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.00 3bpq h PHE 9 CO -0.00 0.13 -0.19 0.28 -2.23 0.00 0.00 178.31 176.30 3bpq h VAL 10 N 0.39 1.29 -0.45 1.41 2.07 -1.17 -1.68 116.25 118.11 3bpq h VAL 10 Ca 0.48 -1.31 -0.03 0.00 0.82 0.00 0.00 66.70 66.65 3bpq h VAL 10 Cb 1.23 1.44 -0.02 0.00 -1.52 0.00 0.00 31.29 32.41 3bpq h VAL 10 CO -0.18 0.43 0.16 0.11 0.02 0.00 0.00 177.57 178.11 3bpq h LYS 11 N 0.47 0.69 -0.84 1.57 6.56 -1.17 -2.95 116.57 120.90 3bpq h LYS 11 Ca 0.07 -0.14 0.12 0.00 -1.06 0.00 0.00 60.65 59.64 3bpq h LYS 11 Cb 0.73 -0.11 -0.06 0.00 -0.57 0.00 0.00 32.23 32.22 3bpq h LYS 11 CO 0.05 0.65 0.55 -0.44 -2.06 0.00 0.00 179.45 178.20 3bpq h ASP 12 N 0.59 0.66 1.27 0.86 3.45 -0.41 -2.16 116.42 120.70 3bpq h ASP 12 Ca 0.15 0.03 -0.02 0.00 0.43 0.00 0.00 57.03 57.61 3bpq h ASP 12 Cb 0.23 -0.11 -0.00 0.00 -0.56 0.00 0.00 39.33 38.89 3bpq h ASP 12 CO -0.01 0.37 -0.11 0.25 -1.57 0.00 0.00 179.24 178.17 3bpq h LEU 13 N 0.72 0.00 -1.62 1.55 5.85 -1.13 -2.99 115.31 117.69 3bpq h LEU 13 Ca 0.40 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 59.08 3bpq h LEU 13 Cb 0.56 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.59 3bpq h LEU 13 CO -0.17 0.11 -0.21 0.11 -0.34 0.00 0.00 178.44 177.94 3bpq h LYS 14 N 0.00 0.00 -0.75 1.25 1.57 -1.32 -3.07 116.57 114.24 3bpq h LYS 14 Ca -0.00 0.00 -0.39 0.00 -1.87 0.00 0.00 60.65 58.39 3bpq h LYS 14 Cb 0.78 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 32.85 3bpq h LYS 14 CO 0.01 0.21 0.37 0.72 -0.57 0.00 0.00 179.45 180.19 3bpq n HIS 15 N -3.87 2.31 -5.06 -1.35 8.25 -1.13 -4.94 115.22 109.43 3bpq n HIS 15 Ca -0.02 -1.76 -0.32 0.00 -0.26 0.00 0.00 57.72 55.36 3bpq n HIS 15 Cb 0.30 -0.77 -0.16 0.00 1.12 0.00 0.00 29.99 30.48 3bpq n HIS 15 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3bpq s VAL 16 N -3.28 2.48 0.59 1.59 1.01 -1.16 -5.00 120.40 116.63 3bpq s VAL 16 Ca 0.52 -0.89 -0.20 0.00 0.00 0.00 0.00 61.98 61.41 3bpq s VAL 16 Cb 0.45 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.83 3bpq s VAL 16 CO 0.07 0.55 1.34 -2.65 0.00 0.00 0.00 175.10 174.41 3bpq n PRO 17 N 3.25 1.46 -0.29 2.72 -0.02 -1.26 -4.71 135.00 136.16 3bpq n PRO 17 Ca -0.18 0.55 0.11 0.00 -2.02 0.00 0.00 63.50 61.96 3bpq n PRO 17 Cb 0.53 -2.57 0.26 0.00 -0.02 0.00 0.00 33.50 31.70 3bpq n PRO 17 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 3bpq h GLY 18 N 1.06 1.30 2.00 -1.23 0.00 -1.99 -1.20 103.07 103.01 3bpq h GLY 18 Ca -0.51 -0.06 -0.09 0.00 0.00 0.00 0.00 47.33 46.68 3bpq h GLY 18 CO 0.55 -0.30 -0.41 1.12 0.00 0.00 0.00 176.54 177.51 3bpq h HIS 19 N 0.26 0.00 0.24 5.60 2.07 -2.00 -1.55 115.15 119.77 3bpq h HIS 19 Ca 0.52 0.00 -0.34 0.00 -2.85 0.00 0.00 60.37 57.70 3bpq h HIS 19 Cb 0.99 0.00 0.03 0.00 2.57 0.00 0.00 27.41 31.00 3bpq h HIS 19 CO -0.24 0.41 -1.55 0.82 -3.07 0.00 0.00 177.93 174.29 3bpq h ILE 20 N 0.00 1.19 -0.65 6.12 2.04 -1.62 -2.81 117.51 121.78 3bpq h ILE 20 Ca -0.00 -2.64 0.11 0.00 1.00 0.00 0.00 64.86 63.33 3bpq h ILE 20 Cb 0.75 2.97 -0.08 0.00 -0.74 0.00 0.00 36.82 39.72 3bpq h ILE 20 CO 0.05 0.82 0.23 0.03 0.00 0.00 0.00 178.15 179.28 3bpq h ARG 21 N 0.12 0.38 -0.39 2.37 3.08 -1.24 0.18 114.38 118.88 3bpq h ARG 21 Ca -0.28 -0.02 0.07 0.00 0.07 0.00 0.00 59.98 59.82 3bpq h ARG 21 Cb 2.14 -0.09 -0.06 0.00 0.08 0.00 0.00 29.97 32.05 3bpq h ARG 21 CO 0.25 0.25 0.01 0.87 -1.07 0.00 0.00 179.97 180.28 3bpq h LYS 22 N 0.39 0.11 -0.79 0.04 1.57 -1.33 0.35 116.57 116.92 3bpq h LYS 22 Ca 0.34 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 59.10 3bpq h LYS 22 Cb 0.47 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.72 3bpq h LYS 22 CO -0.35 0.07 0.43 0.00 -0.57 0.00 0.00 179.45 179.03 3bpq h ARG 23 N 0.12 1.11 -0.50 3.15 3.08 -1.09 -1.75 114.38 118.49 3bpq h ARG 23 Ca 0.19 -0.13 -0.04 0.00 0.07 0.00 0.00 59.98 60.07 3bpq h ARG 23 Cb 0.27 -0.22 -0.02 0.00 0.08 0.00 0.00 29.97 30.08 3bpq h ARG 23 CO -0.31 0.82 0.16 0.82 -1.07 0.00 0.00 179.97 180.38 3bpq h ILE 24 N 1.10 1.23 -0.24 2.04 2.04 -0.19 -2.39 117.51 121.10 3bpq h ILE 24 Ca 0.28 -0.78 0.05 0.00 1.00 0.00 0.00 64.86 65.42 3bpq h ILE 24 Cb 0.04 0.78 -0.05 0.00 -0.74 0.00 0.00 36.82 36.85 3bpq h ILE 24 CO -0.04 0.28 -0.10 0.50 0.00 0.00 0.00 178.15 178.79 3bpq h LYS 25 N 0.69 -0.06 -0.75 2.37 3.64 -0.03 -0.19 116.57 122.24 3bpq h LYS 25 Ca 0.16 0.00 0.15 0.00 -1.27 0.00 0.00 60.65 59.70 3bpq h LYS 25 Cb 0.28 0.01 -0.10 0.00 -0.41 0.00 0.00 32.23 32.01 3bpq h LYS 25 CO -0.00 -0.04 0.25 -0.07 -2.27 0.00 0.00 179.45 177.32 3bpq h LEU 26 N -0.06 0.17 -0.03 5.20 3.38 -1.21 0.28 115.31 123.05 3bpq h LEU 26 Ca 0.13 0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.22 3bpq h LEU 26 Cb 0.25 0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.13 3bpq h LEU 26 CO -0.28 0.04 0.01 0.40 0.09 0.00 0.00 178.44 178.70 3bpq h ILE 27 N 0.37 1.11 -0.77 1.22 2.04 -0.79 -1.02 117.51 119.66 3bpq h ILE 27 Ca 0.42 -0.31 -0.02 0.00 1.00 0.00 0.00 64.86 65.95 3bpq h ILE 27 Cb 0.68 1.27 -0.04 0.00 -0.74 0.00 0.00 36.82 37.99 3bpq h ILE 27 CO -0.45 0.08 0.41 0.40 0.00 0.00 0.00 178.15 178.59 3bpq h ILE 28 N -0.08 1.24 -0.14 -0.67 2.04 -0.42 0.09 117.51 119.56 3bpq h ILE 28 Ca 0.01 -0.61 0.00 0.00 1.00 0.00 0.00 64.86 65.26 3bpq h ILE 28 Cb 0.13 0.23 -0.01 0.00 -0.74 0.00 0.00 36.82 36.42 3bpq h ILE 28 CO -0.00 0.27 0.09 -0.33 0.00 0.00 0.00 178.15 178.18 3bpq h GLU 29 N 1.07 0.18 -0.08 2.37 5.08 -0.33 0.14 114.58 123.01 3bpq h GLU 29 Ca 0.27 -0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.56 3bpq h GLU 29 Cb 0.06 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 3bpq h GLU 29 CO -0.04 0.12 -0.22 1.49 -1.00 0.00 0.00 179.01 179.36 3bpq h GLU 30 N 0.19 0.14 -0.10 2.33 4.57 -0.95 -1.12 114.58 119.65 3bpq h GLU 30 Ca 0.05 -0.04 -0.09 0.00 -1.18 0.00 0.00 59.36 58.11 3bpq h GLU 30 Cb -0.02 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.54 3bpq h GLU 30 CO -0.01 0.36 -0.34 0.00 -1.18 0.00 0.00 179.01 177.84 3bpq h GLN 32 N 0.16 0.00 0.04 0.00 5.75 0.48 0.89 115.11 122.43 3bpq h GLN 32 Ca 0.02 0.00 -0.28 0.00 -0.15 0.00 0.00 58.65 58.24 3bpq h GLN 32 Cb 0.68 0.00 -0.03 0.00 1.07 0.00 0.00 27.48 29.20 3bpq h GLN 32 CO 0.05 0.66 -1.52 -0.91 -2.65 0.00 0.00 178.83 174.46 3bpq h ASN 33 N 0.00 0.13 0.00 -0.69 2.35 -1.30 -3.41 115.58 112.66 3bpq h ASN 33 Ca -0.01 -0.20 0.00 0.00 -0.55 0.00 0.00 56.30 55.54 3bpq h ASN 33 Cb 1.36 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 39.69 3bpq h ASN 33 CO 0.09 1.17 -0.07 -1.54 -1.65 0.00 0.00 177.43 175.43 3bpq n SER 34 N -3.25 0.36 -3.15 5.81 3.41 -0.79 -5.02 113.62 111.00 3bpq n SER 34 Ca -0.14 -0.43 -0.19 0.00 -0.26 0.00 0.00 58.87 57.84 3bpq n SER 34 Cb 1.02 0.94 -0.01 0.00 -0.26 0.00 0.00 64.21 65.90 3bpq n SER 34 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3bpq n ASN 35 N -0.98 -3.27 -3.99 4.04 5.15 0.30 -4.96 115.26 111.56 3bpq n ASN 35 Ca 0.00 -0.21 -0.08 0.00 -0.60 0.00 0.00 54.58 53.68 3bpq n ASN 35 Cb 0.00 -2.75 -0.09 0.00 -0.53 0.00 0.00 39.78 36.41 3bpq n ASN 35 CO 0.00 0.00 0.00 -0.94 1.40 0.00 0.00 177.26 177.72 3bpq s SER 36 N -2.53 0.28 -0.13 1.20 1.04 -1.26 -5.00 113.70 107.30 3bpq s SER 36 Ca 0.30 -0.88 0.01 0.00 0.48 0.00 0.00 55.95 55.87 3bpq s SER 36 Cb -0.16 0.29 -0.00 0.00 0.10 0.00 0.00 66.02 66.25 3bpq s SER 36 CO 0.37 -0.70 -0.18 -0.76 0.98 0.00 0.00 173.24 172.95 3bpq s LEU 37 N -2.92 2.40 -0.50 2.42 1.43 -1.26 -4.31 118.68 115.94 3bpq s LEU 37 Ca 0.09 -0.47 -0.27 0.00 -1.03 0.00 0.00 54.13 52.45 3bpq s LEU 37 Cb 0.06 -1.52 0.03 0.00 0.03 0.00 0.00 46.19 44.79 3bpq s LEU 37 CO -0.08 0.13 1.07 0.21 0.23 0.00 0.00 176.35 177.90 3bpq s ASN 38 N 0.56 6.54 0.00 2.29 3.84 -1.26 -4.90 114.94 122.01 3bpq s ASN 38 Ca -0.11 0.24 0.26 0.00 0.21 0.00 0.00 52.86 53.46 3bpq s ASN 38 Cb -0.16 -2.51 1.30 0.00 -0.55 0.00 0.00 41.25 39.32 3bpq s ASN 38 CO 0.04 -1.23 1.87 -0.90 -2.79 0.00 0.00 177.10 174.09 3bpq n ASP 39 N 7.71 0.00 0.08 -4.21 3.85 -1.26 -1.02 116.55 121.70 3bpq n ASP 39 Ca 0.09 -0.07 0.00 0.00 -0.71 0.00 0.00 54.79 54.10 3bpq n ASP 39 Cb 0.49 -0.29 -0.04 0.00 -1.35 0.00 0.00 41.12 39.93 3bpq n ASP 39 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.20 176.12 3bpq h LEU 40 N 0.00 0.00 0.00 -2.12 3.38 -2.01 -3.38 115.31 111.18 3bpq h LEU 40 Ca 0.00 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.71 3bpq h LEU 40 Cb 0.25 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.95 3bpq h LEU 40 CO 0.00 0.59 -2.06 0.29 0.09 0.00 0.00 178.44 177.35 3bpq n LYS 41 N -3.09 1.29 -4.12 1.13 5.02 -1.08 -4.99 118.16 112.32 3bpq n LYS 41 Ca -0.04 -0.03 -0.29 0.00 -2.02 0.00 0.00 58.31 55.94 3bpq n LYS 41 Cb 0.81 -1.41 -0.07 0.00 -0.02 0.00 0.00 35.03 34.33 3bpq n LYS 41 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bpq s LEU 42 N -5.06 3.56 -0.82 -0.35 1.43 -0.19 -5.06 118.68 112.19 3bpq s LEU 42 Ca -0.08 -0.18 -0.20 0.00 -1.03 0.00 0.00 54.13 52.65 3bpq s LEU 42 Cb 0.05 -2.25 0.11 0.00 0.03 0.00 0.00 46.19 44.14 3bpq s LEU 42 CO 0.66 0.14 1.05 -0.62 0.23 0.00 0.00 176.35 177.81 3bpq s ASP 43 N -2.59 6.46 -0.11 2.29 -1.08 -1.26 -4.53 116.67 115.85 3bpq s ASP 43 Ca 0.28 -1.68 0.02 0.00 -0.52 0.00 0.00 52.55 50.65 3bpq s ASP 43 Cb -0.11 -2.40 -0.01 0.00 -1.46 0.00 0.00 42.92 38.94 3bpq s ASP 43 CO 0.20 -1.19 -0.19 -0.63 0.52 0.00 0.00 175.17 173.88 3bpq s ILE 44 N 3.12 2.49 -0.05 4.11 1.01 -1.26 -1.62 121.20 129.01 3bpq s ILE 44 Ca 0.28 -0.87 0.01 0.00 0.00 0.00 0.00 60.65 60.07 3bpq s ILE 44 Cb -0.10 -1.99 0.02 0.00 0.01 0.00 0.00 42.46 40.40 3bpq s ILE 44 CO -0.02 0.55 -0.03 -0.75 0.00 0.00 0.00 174.94 174.68 3bpq s LYS 45 N 0.29 0.71 0.15 2.79 2.20 0.15 -4.98 119.74 121.05 3bpq s LYS 45 Ca -0.14 -0.05 -0.31 0.00 -0.36 0.00 0.00 55.97 55.11 3bpq s LYS 45 Cb -0.17 -0.80 -0.10 0.00 -1.51 0.00 0.00 37.83 35.26 3bpq s LYS 45 CO 0.07 -0.12 1.60 0.21 -0.36 0.00 0.00 175.35 176.75 3bpq s LYS 46 N 1.07 4.20 -0.26 4.03 2.20 -1.26 -0.31 119.74 129.41 3bpq s LYS 46 Ca -0.09 2.38 -0.28 0.00 -0.36 0.00 0.00 55.97 57.63 3bpq s LYS 46 Cb -0.14 -3.22 0.01 0.00 -1.51 0.00 0.00 37.83 32.97 3bpq s LYS 46 CO -0.01 -0.64 0.98 0.42 -0.36 0.00 0.00 175.35 175.74 3bpq s ILE 47 N 1.40 4.68 0.56 5.43 1.01 -0.18 -4.91 121.20 129.20 3bpq s ILE 47 Ca 0.71 1.80 -0.21 0.00 0.00 0.00 0.00 60.65 62.96 3bpq s ILE 47 Cb -0.44 -4.28 -0.04 0.00 0.01 0.00 0.00 42.46 37.71 3bpq s ILE 47 CO 0.32 -0.23 1.32 -0.54 0.00 0.00 0.00 174.94 175.80 3bpq s LYS 48 N 3.21 3.07 0.00 2.79 1.02 -1.26 -3.55 119.74 125.01 3bpq s LYS 48 Ca 0.41 2.13 0.00 0.00 0.02 0.00 0.00 55.97 58.53 3bpq s LYS 48 Cb -0.14 -2.16 0.00 0.00 -0.52 0.00 0.00 37.83 35.00 3bpq s LYS 48 CO 0.09 -1.21 0.00 0.41 -0.92 0.00 0.00 175.35 173.71 3bpq n GLY 49 N 0.71 0.71 3.21 -3.33 0.00 -1.26 -5.01 105.19 100.22 3bpq n GLY 49 Ca 0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 3bpq n GLY 49 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3bpq s TYR 50 N -2.69 1.09 -0.12 1.61 2.02 -1.23 -5.10 117.35 112.92 3bpq s TYR 50 Ca 0.00 -0.98 -0.12 0.00 -0.37 0.00 0.00 57.07 55.60 3bpq s TYR 50 Cb 0.00 -0.62 -0.10 0.00 -0.40 0.00 0.00 41.96 40.84 3bpq s TYR 50 CO 0.00 -0.19 0.25 0.45 -1.57 0.00 0.00 175.55 174.50 3bpq h HIS 51 N 2.80 0.00 -0.00 2.71 3.86 -1.95 -3.43 115.15 119.14 3bpq h HIS 51 Ca -0.36 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 58.76 3bpq h HIS 51 Cb 1.19 0.00 -0.20 0.00 1.06 0.00 0.00 27.41 29.46 3bpq h HIS 51 CO 0.55 0.44 -0.77 0.09 0.86 0.00 0.00 177.93 179.10 3bpq n ASN 52 N -4.68 1.35 -4.79 2.45 3.02 -1.26 -5.05 115.26 106.30 3bpq n ASN 52 Ca -0.06 -2.94 -0.37 0.00 -0.03 0.00 0.00 54.58 51.18 3bpq n ASN 52 Cb 0.23 -0.41 -0.07 0.00 -0.61 0.00 0.00 39.78 38.92 3bpq n ASN 52 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3bpq s TYR 53 N -1.60 3.54 0.05 3.10 1.51 -1.26 -1.17 117.35 121.52 3bpq s TYR 53 Ca 0.36 0.59 0.02 0.00 -1.01 0.00 0.00 57.07 57.03 3bpq s TYR 53 Cb 0.38 -2.18 -0.03 0.00 -0.11 0.00 0.00 41.96 40.03 3bpq s TYR 53 CO -0.12 0.47 -0.08 0.71 -1.11 0.00 0.00 175.55 175.42 3bpq s TYR 54 N -0.27 0.74 -0.05 2.71 1.51 -0.17 -1.01 117.35 120.82 3bpq s TYR 54 Ca 0.16 -0.57 0.06 0.00 -1.01 0.00 0.00 57.07 55.70 3bpq s TYR 54 Cb -0.13 -0.44 -0.01 0.00 -0.11 0.00 0.00 41.96 41.27 3bpq s TYR 54 CO 0.04 -0.09 -0.24 0.50 -1.11 0.00 0.00 175.55 174.66 3bpq s ARG 55 N -1.99 2.40 -0.16 -0.62 3.00 0.57 -1.23 118.95 120.92 3bpq s ARG 55 Ca -0.06 -0.86 -0.01 0.00 -1.00 0.00 0.00 55.73 53.80 3bpq s ARG 55 Cb -0.07 -2.06 -0.01 0.00 0.00 0.00 0.00 34.95 32.81 3bpq s ARG 55 CO -0.00 0.37 -0.11 0.42 0.00 0.00 0.00 175.30 175.98 3bpq s ILE 56 N -0.17 3.01 -0.28 4.11 1.01 -0.34 -0.67 121.20 127.88 3bpq s ILE 56 Ca -0.03 -0.65 -0.20 0.00 0.00 0.00 0.00 60.65 59.78 3bpq s ILE 56 Cb -0.13 -2.30 -0.02 0.00 0.01 0.00 0.00 42.46 40.03 3bpq s ILE 56 CO 0.03 0.50 0.59 -0.60 0.00 0.00 0.00 174.94 175.46 3bpq s ARG 57 N 0.79 4.02 -0.42 2.79 3.52 -0.64 -0.77 118.95 128.23 3bpq s ARG 57 Ca -0.04 0.38 0.03 0.00 -0.13 0.00 0.00 55.73 55.97 3bpq s ARG 57 Cb -0.15 -3.68 0.12 0.00 -1.56 0.00 0.00 34.95 29.68 3bpq s ARG 57 CO 0.01 -0.45 0.17 0.08 -0.81 0.00 0.00 175.30 174.29 3bpq s VAL 58 N 2.48 2.13 0.00 7.11 1.01 0.66 -4.54 120.40 129.25 3bpq s VAL 58 Ca 0.24 -2.68 0.00 0.00 0.00 0.00 0.00 61.98 59.54 3bpq s VAL 58 Cb -0.15 -2.52 0.00 0.00 0.00 0.00 0.00 36.38 33.70 3bpq s VAL 58 CO 0.10 -0.73 0.00 0.61 0.00 0.00 0.00 175.10 175.07 3bpq n GLY 59 N 3.74 3.56 0.66 4.51 0.00 -1.26 -1.47 105.19 114.93 3bpq n GLY 59 Ca 0.04 -0.07 0.10 0.00 0.00 0.00 0.00 46.02 46.10 3bpq n GLY 59 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3bpq n ASN 60 N 8.02 1.97 -4.77 1.61 4.13 -1.26 -4.91 115.26 120.05 3bpq n ASN 60 Ca 0.00 -1.77 -0.33 0.00 1.68 0.00 0.00 54.58 54.15 3bpq n ASN 60 Cb 0.00 -0.13 -0.07 0.00 -1.54 0.00 0.00 39.78 38.03 3bpq n ASN 60 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 3bpq s TYR 61 N -1.73 3.27 -0.13 3.10 1.51 -0.54 -0.80 117.35 122.03 3bpq s TYR 61 Ca 0.33 0.21 0.02 0.00 -1.01 0.00 0.00 57.07 56.62 3bpq s TYR 61 Cb 0.18 -1.75 -0.00 0.00 -0.11 0.00 0.00 41.96 40.28 3bpq s TYR 61 CO 0.26 0.54 -0.20 -1.12 -1.11 0.00 0.00 175.55 173.93 3bpq s SER 62 N -1.60 3.38 -0.21 2.29 0.01 0.60 -0.24 113.70 117.92 3bpq s SER 62 Ca 0.21 -0.51 -0.16 0.00 1.31 0.00 0.00 55.95 56.80 3bpq s SER 62 Cb -0.12 -1.49 -0.04 0.00 0.21 0.00 0.00 66.02 64.59 3bpq s SER 62 CO 0.12 0.12 0.43 -0.63 0.41 0.00 0.00 173.24 173.69 3bpq s ILE 63 N 0.57 5.17 -0.31 1.44 1.01 0.05 -1.20 121.20 127.93 3bpq s ILE 63 Ca -0.11 0.77 -0.12 0.00 0.00 0.00 0.00 60.65 61.18 3bpq s ILE 63 Cb -0.16 -3.76 -0.03 0.00 0.01 0.00 0.00 42.46 38.52 3bpq s ILE 63 CO 0.04 0.22 0.21 -0.83 0.00 0.00 0.00 174.94 174.57 3bpq s GLY 64 N 1.13 1.93 0.09 6.18 0.00 0.54 -1.19 107.32 116.00 3bpq s GLY 64 Ca 0.20 -1.26 0.09 0.00 0.00 0.00 0.00 44.72 43.75 3bpq s GLY 64 CO 0.09 0.71 -0.25 -0.26 0.00 0.00 0.00 173.10 173.39 3bpq s ILE 65 N 1.72 2.03 -0.14 0.90 -4.36 -0.36 -0.76 121.20 120.22 3bpq s ILE 65 Ca 0.06 -1.53 -0.01 0.00 -0.26 0.00 0.00 60.65 58.91 3bpq s ILE 65 Cb -0.17 -1.78 -0.01 0.00 1.25 0.00 0.00 42.46 41.75 3bpq s ILE 65 CO 0.10 0.15 -0.12 -0.70 0.24 0.00 0.00 174.94 174.61 3bpq s GLU 66 N -1.68 3.39 -0.45 0.37 2.12 0.01 -0.99 118.70 121.47 3bpq s GLU 66 Ca 0.11 -0.67 -0.10 0.00 0.36 0.00 0.00 54.97 54.67 3bpq s GLU 66 Cb -0.10 -2.69 0.10 0.00 0.26 0.00 0.00 34.13 31.70 3bpq s GLU 66 CO 0.04 0.16 0.32 0.08 -0.54 0.00 0.00 175.26 175.32 3bpq s VAL 67 N 0.49 4.35 -0.70 3.70 1.01 -0.32 -0.38 120.40 128.56 3bpq s VAL 67 Ca -0.08 -1.55 -0.13 0.00 0.00 0.00 0.00 61.98 60.22 3bpq s VAL 67 Cb -0.16 -3.75 0.18 0.00 0.00 0.00 0.00 36.38 32.65 3bpq s VAL 67 CO 0.04 -0.65 0.62 0.21 0.00 0.00 0.00 175.10 175.33 3bpq s ASN 68 N 2.48 6.35 1.42 3.32 3.04 0.04 -4.76 114.94 126.83 3bpq s ASN 68 Ca 0.04 -2.40 0.00 0.00 0.04 0.00 0.00 52.86 50.54 3bpq s ASN 68 Cb -0.25 -2.15 0.00 0.00 -1.54 0.00 0.00 41.25 37.31 3bpq s ASN 68 CO 0.01 -0.64 0.00 0.61 -3.04 0.00 0.00 177.10 174.05 3bpq n GLY 69 N 4.34 2.74 0.00 1.21 0.00 -1.26 -1.72 105.19 110.50 3bpq n GLY 69 Ca 0.04 -0.15 0.11 0.00 0.00 0.00 0.00 46.02 46.02 3bpq n GLY 69 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3bpq n ASP 70 N 9.47 0.63 -4.68 1.61 8.00 -1.26 -4.92 116.55 125.39 3bpq n ASP 70 Ca 0.00 -0.44 -0.42 0.00 0.71 0.00 0.00 54.79 54.65 3bpq n ASP 70 Cb 0.00 0.44 -0.04 0.00 -0.02 0.00 0.00 41.12 41.50 3bpq n ASP 70 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3bpq s THR 71 N -3.00 4.87 -0.24 -3.53 2.01 -0.70 -4.99 115.64 110.06 3bpq s THR 71 Ca 0.10 1.73 -0.09 0.00 0.31 0.00 0.00 61.69 63.74 3bpq s THR 71 Cb 0.17 -4.18 -0.04 0.00 0.01 0.00 0.00 72.50 68.46 3bpq s THR 71 CO 0.74 0.05 0.13 -0.63 -0.69 0.00 0.00 174.62 174.22 3bpq s ILE 72 N 1.93 5.01 -0.20 1.82 1.01 -1.26 -0.78 121.20 128.72 3bpq s ILE 72 Ca 0.41 0.06 0.00 0.00 0.00 0.00 0.00 60.65 61.13 3bpq s ILE 72 Cb -0.17 -3.33 0.02 0.00 0.01 0.00 0.00 42.46 38.99 3bpq s ILE 72 CO 0.15 0.35 -0.16 -0.63 0.00 0.00 0.00 174.94 174.65 3bpq s ILE 73 N 1.20 2.29 -0.36 2.92 1.01 0.49 -0.85 121.20 127.90 3bpq s ILE 73 Ca 0.06 -1.00 -0.26 0.00 0.00 0.00 0.00 60.65 59.46 3bpq s ILE 73 Cb -0.14 -2.05 0.01 0.00 0.01 0.00 0.00 42.46 40.29 3bpq s ILE 73 CO 0.05 0.42 0.92 -0.36 0.00 0.00 0.00 174.94 175.96 3bpq s PHE 74 N 1.29 3.10 -0.23 3.97 0.40 0.22 -0.81 117.98 125.91 3bpq s PHE 74 Ca 0.03 0.81 -0.06 0.00 -0.60 0.00 0.00 56.93 57.10 3bpq s PHE 74 Cb -0.14 -3.59 -0.12 0.00 0.51 0.00 0.00 43.02 39.67 3bpq s PHE 74 CO -0.10 -0.79 -0.26 0.54 0.70 0.00 0.00 175.22 175.31 3bpq n ARG 75 N 6.70 0.51 -4.03 0.44 1.74 0.06 -1.30 116.66 120.80 3bpq n ARG 75 Ca 0.07 0.18 -0.08 0.00 -0.77 0.00 0.00 57.85 57.25 3bpq n ARG 75 Cb 0.48 -1.37 -0.11 0.00 -1.02 0.00 0.00 32.46 30.44 3bpq n ARG 75 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3bpq s ARG 76 N -2.43 0.44 -0.13 5.56 1.81 -0.81 -2.83 118.95 120.56 3bpq s ARG 76 Ca -0.31 -0.87 -0.01 0.00 -1.72 0.00 0.00 55.73 52.81 3bpq s ARG 76 Cb 0.11 0.15 0.04 0.00 -0.45 0.00 0.00 34.95 34.79 3bpq s ARG 76 CO 0.45 -0.08 -0.01 0.08 -0.68 0.00 0.00 175.30 175.06 3bpq s VAL 77 N -2.50 0.64 0.04 3.52 1.01 -1.26 -0.34 120.40 121.52 3bpq s VAL 77 Ca -0.06 -0.25 0.03 0.00 0.00 0.00 0.00 61.98 61.70 3bpq s VAL 77 Cb -0.02 -0.87 -0.02 0.00 0.00 0.00 0.00 36.38 35.46 3bpq s VAL 77 CO -0.05 0.13 -0.09 -0.76 0.00 0.00 0.00 175.10 174.33 3bpq s LEU 78 N 1.84 2.22 0.43 3.92 1.43 -0.34 -4.71 118.68 123.48 3bpq s LEU 78 Ca 0.03 -0.50 -0.24 0.00 -1.03 0.00 0.00 54.13 52.39 3bpq s LEU 78 Cb -0.14 -0.29 -0.08 0.00 0.03 0.00 0.00 46.19 45.71 3bpq s LEU 78 CO -0.07 -0.12 1.12 -2.28 0.23 0.00 0.00 176.35 175.23 3bpq s HIS 79 N -1.16 3.06 0.31 0.29 5.65 -1.26 -0.29 115.29 121.89 3bpq s HIS 79 Ca -0.06 1.58 0.03 0.00 0.25 0.00 0.00 55.06 56.86 3bpq s HIS 79 Cb -0.09 -3.28 0.80 0.00 -1.18 0.00 0.00 32.58 28.84 3bpq s HIS 79 CO 0.01 -1.12 1.56 -2.13 -0.65 0.00 0.00 174.74 172.41 3bpq n ARG 80 N -0.26 -0.08 0.09 2.88 0.63 0.02 -0.67 116.66 119.27 3bpq n ARG 80 Ca 0.06 1.49 -0.01 0.00 -0.92 0.00 0.00 57.85 58.46 3bpq n ARG 80 Cb 0.49 -2.38 0.25 0.00 0.45 0.00 0.00 32.46 31.27 3bpq n ARG 80 CO 0.00 0.00 0.00 0.87 -2.51 0.00 0.00 177.63 175.99 3bpq h LYS 81 N 0.00 0.26 0.00 -0.14 1.57 -1.93 -2.96 116.57 113.38 3bpq h LYS 81 Ca 0.62 -0.11 -0.10 0.00 -1.87 0.00 0.00 60.65 59.19 3bpq h LYS 81 Cb 1.31 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.60 3bpq h LYS 81 CO -0.93 0.58 -0.50 0.77 -0.57 0.00 0.00 179.45 178.80 3bpq h SER 82 N 0.23 0.00 -0.11 0.86 0.02 -1.27 -3.26 113.55 110.02 3bpq h SER 82 Ca 0.03 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.84 3bpq h SER 82 Cb 0.72 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 3bpq h SER 82 CO 0.05 0.50 -0.41 0.40 -1.14 0.00 0.00 176.83 176.24 3bpq h ILE 83 N 0.00 1.29 0.00 3.27 2.04 -1.23 -3.04 117.51 119.84 3bpq h ILE 83 Ca -0.00 -1.58 0.00 0.00 1.00 0.00 0.00 64.86 64.27 3bpq h ILE 83 Cb 1.18 1.53 0.00 0.00 -0.74 0.00 0.00 36.82 38.79 3bpq h ILE 83 CO 0.06 0.51 0.00 -1.22 0.00 0.00 0.00 178.15 177.50 3bpq n TYR 84 N -4.03 0.00 0.70 1.37 4.01 -1.22 -1.78 117.16 116.21 3bpq n TYR 84 Ca -0.02 0.00 0.07 0.00 -0.16 0.00 0.00 57.90 57.79 3bpq n TYR 84 Cb 0.53 -0.13 -0.09 0.00 -0.31 0.00 0.00 39.34 39.34 3bpq n TYR 84 CO 0.00 0.00 0.00 -0.25 -0.46 0.00 0.00 176.86 176.15 3bpq n ASP 85 N -1.12 0.75 -1.53 7.72 8.00 -1.15 -4.64 116.55 124.58 3bpq n ASP 85 Ca 0.00 -0.83 -0.10 0.00 0.71 0.00 0.00 54.79 54.57 3bpq n ASP 85 Cb 0.00 1.03 0.09 0.00 -0.02 0.00 0.00 41.12 42.22 3bpq n ASP 85 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 3bpq n TYR 86 N -1.39 1.36 -4.43 1.24 4.02 -0.74 -4.86 117.16 112.37 3bpq n TYR 86 Ca 0.03 -1.05 -0.34 0.00 -0.01 0.00 0.00 57.90 56.53 3bpq n TYR 86 Cb 0.25 -0.55 -0.14 0.00 -0.02 0.00 0.00 39.34 38.88 3bpq n TYR 86 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 3bpq s PHE 87 N -1.51 2.88 -2.00 -0.72 0.40 -1.26 -5.17 117.98 110.59 3bpq s PHE 87 Ca 0.26 -0.74 0.10 0.00 -0.60 0.00 0.00 56.93 55.95 3bpq s PHE 87 Cb 0.22 -1.94 0.62 0.00 0.51 0.00 0.00 43.02 42.43 3bpq s PHE 87 CO 0.05 -0.32 1.06 -2.30 0.70 0.00 0.00 175.22 174.41