#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cpq h ASP 8 N 0.00 0.13 -0.67 7.83 3.32 -2.05 -1.69 116.42 123.28 3cpq h ASP 8 Ca 0.00 -0.33 0.00 0.00 0.02 0.00 0.00 57.03 56.72 3cpq h ASP 8 Cb 0.00 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 39.48 3cpq h ASP 8 CO 0.00 0.43 0.43 0.58 -1.72 0.00 0.00 179.24 178.96 3cpq h VAL 9 N -0.18 1.18 -0.63 -1.35 2.07 -1.99 -1.02 116.25 114.33 3cpq h VAL 9 Ca 0.02 -0.35 -0.05 0.00 0.82 0.00 0.00 66.70 67.13 3cpq h VAL 9 Cb 0.37 0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 30.31 3cpq h VAL 9 CO 0.00 0.18 0.18 0.78 0.02 0.00 0.00 177.57 178.74 3cpq h ASN 10 N 0.92 0.90 -0.55 0.57 2.35 -1.98 0.61 115.58 118.39 3cpq h ASN 10 Ca 0.25 -0.16 -0.08 0.00 -0.55 0.00 0.00 56.30 55.76 3cpq h ASN 10 Cb -0.08 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.03 3cpq h ASN 10 CO -0.05 0.85 0.04 0.50 -1.65 0.00 0.00 177.43 177.12 3cpq h LYS 11 N 0.93 0.95 -0.55 0.81 3.64 -0.85 -2.01 116.57 119.49 3cpq h LYS 11 Ca 0.21 -0.28 -0.07 0.00 -1.27 0.00 0.00 60.65 59.24 3cpq h LYS 11 Cb 0.28 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.98 3cpq h LYS 11 CO -0.01 0.94 0.08 0.00 -2.27 0.00 0.00 179.45 178.19 3cpq h ALA 12 N 0.98 1.11 -0.24 5.00 0.00 -0.63 -1.65 119.26 123.82 3cpq h ALA 12 Ca 0.16 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 3cpq h ALA 12 Cb 0.48 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3cpq h ALA 12 CO 0.02 0.58 -0.00 0.82 0.00 0.00 0.00 179.25 180.67 3cpq h ILE 13 N 0.83 1.26 -0.75 0.00 2.04 -0.67 -2.06 117.51 118.16 3cpq h ILE 13 Ca 0.17 -0.90 -0.04 0.00 1.00 0.00 0.00 64.86 65.09 3cpq h ILE 13 Cb 0.38 1.38 -0.03 0.00 -0.74 0.00 0.00 36.82 37.81 3cpq h ILE 13 CO 0.01 0.28 0.32 -0.09 0.00 0.00 0.00 178.15 178.67 3cpq h ARG 14 N 0.19 1.11 -0.87 2.37 9.65 -1.22 -1.61 114.38 124.01 3cpq h ARG 14 Ca 0.07 -0.19 -0.00 0.00 -1.10 0.00 0.00 59.98 58.75 3cpq h ARG 14 Cb 0.41 -0.19 -0.04 0.00 -1.39 0.00 0.00 29.97 28.76 3cpq h ARG 14 CO 0.01 0.90 0.54 1.15 2.80 0.00 0.00 179.97 185.37 3cpq h THR 15 N 1.08 1.24 -0.58 0.20 2.02 -1.21 -0.35 112.91 115.30 3cpq h THR 15 Ca 0.25 -0.50 -0.08 0.00 0.77 0.00 0.00 66.41 66.86 3cpq h THR 15 Cb 0.19 0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 66.58 3cpq h THR 15 CO -0.02 0.24 0.07 0.00 0.37 0.00 0.00 175.52 176.18 3cpq h ALA 16 N 1.29 0.77 -0.49 6.16 0.00 -0.96 0.18 119.26 126.20 3cpq h ALA 16 Ca 0.31 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 3cpq h ALA 16 Cb -0.07 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 3cpq h ALA 16 CO -0.06 0.54 0.10 0.28 0.00 0.00 0.00 179.25 180.11 3cpq h VAL 17 N 0.87 1.24 0.00 0.00 2.07 -0.84 0.35 116.25 119.95 3cpq h VAL 17 Ca 0.17 -0.88 -0.22 0.00 0.82 0.00 0.00 66.70 66.59 3cpq h VAL 17 Cb 0.46 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 3cpq h VAL 17 CO 0.02 0.32 -1.13 0.44 0.02 0.00 0.00 177.57 177.23 3cpq h ASP 18 N 0.69 0.00 0.00 0.57 3.32 -0.96 -3.39 116.42 116.65 3cpq h ASP 18 Ca 0.15 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.20 3cpq h ASP 18 Cb 0.36 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.91 3cpq h ASP 18 CO 0.01 0.95 -0.88 0.35 -1.72 0.00 0.00 179.24 177.94 3cpq n THR 19 N -3.26 0.00 0.00 0.35 -2.24 0.61 -5.03 114.28 104.70 3cpq n THR 19 Ca -0.04 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.49 3cpq n THR 19 Cb 0.95 0.69 0.00 0.00 -2.10 0.00 0.00 70.33 69.87 3cpq n THR 19 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3cpq n GLY 20 N 1.53 3.37 2.67 3.38 0.00 0.12 -4.48 105.19 111.78 3cpq n GLY 20 Ca 0.00 -1.00 -0.22 0.00 0.00 0.00 0.00 46.02 44.80 3cpq n GLY 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cpq s LYS 21 N 4.61 0.03 -0.08 1.61 2.47 -0.05 -4.86 119.74 123.47 3cpq s LYS 21 Ca 0.00 0.17 0.02 0.00 -1.56 0.00 0.00 55.97 54.60 3cpq s LYS 21 Cb 0.00 -1.18 0.01 0.00 -1.46 0.00 0.00 37.83 35.20 3cpq s LYS 21 CO 0.00 -0.52 -0.14 0.08 0.16 0.00 0.00 175.35 174.92 3cpq s VAL 22 N 2.19 1.34 -0.14 4.02 1.01 -1.26 -0.55 120.40 127.00 3cpq s VAL 22 Ca 0.04 -0.58 -0.21 0.00 0.00 0.00 0.00 61.98 61.23 3cpq s VAL 22 Cb -0.14 -1.22 -0.03 0.00 0.00 0.00 0.00 36.38 34.99 3cpq s VAL 22 CO -0.07 0.40 0.62 -0.63 0.00 0.00 0.00 175.10 175.42 3cpq s ILE 23 N 0.75 5.06 -0.11 2.22 -1.09 0.45 -4.91 121.20 123.57 3cpq s ILE 23 Ca -0.12 1.22 -0.04 0.00 -2.23 0.00 0.00 60.65 59.48 3cpq s ILE 23 Cb -0.16 -3.95 -0.03 0.00 -1.58 0.00 0.00 42.46 36.74 3cpq s ILE 23 CO 0.03 0.20 0.02 -0.76 -1.23 0.00 0.00 174.94 173.19 3cpq s LEU 24 N 1.31 3.66 0.00 2.97 1.43 -1.26 -0.43 118.68 126.35 3cpq s LEU 24 Ca 0.31 0.13 0.00 0.00 -1.03 0.00 0.00 54.13 53.54 3cpq s LEU 24 Cb -0.16 -1.86 0.00 0.00 0.03 0.00 0.00 46.19 44.20 3cpq s LEU 24 CO 0.13 0.32 0.00 0.61 0.23 0.00 0.00 176.35 177.64 3cpq n GLY 25 N 2.54 3.15 0.18 -3.19 0.00 0.52 -4.69 105.19 103.70 3cpq n GLY 25 Ca -0.18 -1.60 -0.12 0.00 0.00 0.00 0.00 46.02 44.12 3cpq n GLY 25 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3cpq h SER 26 N 0.00 0.57 -0.16 1.61 4.64 -1.90 -0.56 113.55 117.73 3cpq h SER 26 Ca 0.00 -0.37 -0.00 0.00 -0.47 0.00 0.00 61.79 60.95 3cpq h SER 26 Cb 0.00 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 61.93 3cpq h SER 26 CO 0.00 0.81 0.09 0.11 -0.87 0.00 0.00 176.83 176.97 3cpq h LYS 27 N 0.32 0.23 -0.36 4.77 1.79 -1.93 -1.35 116.57 120.04 3cpq h LYS 27 Ca 0.07 -0.03 -0.03 0.00 -2.18 0.00 0.00 60.65 58.48 3cpq h LYS 27 Cb 0.56 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 31.15 3cpq h LYS 27 CO 0.03 0.24 0.11 0.00 -1.08 0.00 0.00 179.45 178.75 3cpq h ARG 28 N 0.16 0.56 -0.23 3.15 2.47 -1.83 -1.83 114.38 116.83 3cpq h ARG 28 Ca 0.06 -0.12 0.04 0.00 -1.26 0.00 0.00 59.98 58.70 3cpq h ARG 28 Cb 0.08 -0.08 -0.04 0.00 -1.65 0.00 0.00 29.97 28.27 3cpq h ARG 28 CO -0.01 0.59 -0.04 1.15 0.56 0.00 0.00 179.97 182.22 3cpq h THR 29 N 0.43 0.79 -0.79 2.04 2.02 -0.95 -0.51 112.91 115.94 3cpq h THR 29 Ca 0.12 -0.01 0.01 0.00 0.77 0.00 0.00 66.41 67.30 3cpq h THR 29 Cb 0.26 0.76 -0.04 0.00 -1.74 0.00 0.00 68.15 67.39 3cpq h THR 29 CO -0.00 0.00 0.52 0.40 0.37 0.00 0.00 175.52 176.81 3cpq h ILE 30 N 0.02 1.18 -0.07 3.11 2.04 -1.14 -0.66 117.51 122.00 3cpq h ILE 30 Ca 0.11 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.62 3cpq h ILE 30 Cb 0.16 0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.28 3cpq h ILE 30 CO -0.22 0.19 0.03 0.50 0.00 0.00 0.00 178.15 178.65 3cpq h LYS 31 N 1.05 0.06 -0.32 2.37 3.64 -0.64 0.15 116.57 122.89 3cpq h LYS 31 Ca 0.30 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.65 3cpq h LYS 31 Cb -0.09 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 3cpq h LYS 31 CO -0.08 0.04 0.13 0.74 -2.27 0.00 0.00 179.45 178.01 3cpq h PHE 32 N 0.07 0.49 -0.58 1.91 -1.00 -0.83 -2.59 116.94 114.40 3cpq h PHE 32 Ca 0.03 -0.04 -0.04 0.00 2.81 0.00 0.00 57.97 60.73 3cpq h PHE 32 Cb 0.01 -0.15 -0.03 0.00 3.61 0.00 0.00 35.95 39.39 3cpq h PHE 32 CO -0.09 0.47 0.19 0.28 -1.61 0.00 0.00 178.31 177.55 3cpq h VAL 33 N 0.37 1.22 -0.40 -0.55 2.07 -0.96 -1.15 116.25 116.86 3cpq h VAL 33 Ca 0.11 -0.75 0.01 0.00 0.82 0.00 0.00 66.70 66.88 3cpq h VAL 33 Cb 0.19 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.51 3cpq h VAL 33 CO -0.01 0.29 0.26 0.11 0.02 0.00 0.00 177.57 178.24 3cpq h LYS 34 N 0.85 0.51 -0.20 1.57 1.57 -0.49 0.77 116.57 121.15 3cpq h LYS 34 Ca 0.19 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 3cpq h LYS 34 Cb 0.23 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.43 3cpq h LYS 34 CO -0.01 0.34 0.00 0.72 -0.57 0.00 0.00 179.45 179.93 3cpq n HIS 35 N -4.48 0.26 -1.02 -1.35 8.25 -0.67 -4.91 115.22 111.31 3cpq n HIS 35 Ca 0.03 -0.13 -0.01 0.00 -0.26 0.00 0.00 57.72 57.35 3cpq n HIS 35 Cb 0.07 0.00 -0.00 0.00 1.12 0.00 0.00 29.99 31.17 3cpq n HIS 35 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3cpq n GLY 36 N 0.94 0.47 3.91 -1.41 0.00 0.26 -5.04 105.19 104.33 3cpq n GLY 36 Ca 0.11 -0.24 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 3cpq n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cpq s GLU 37 N -0.78 3.57 0.00 1.61 2.02 -0.52 -4.98 118.70 119.61 3cpq s GLU 37 Ca 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 54.97 54.78 3cpq s GLU 37 Cb 0.00 -2.85 0.00 0.00 0.10 0.00 0.00 34.13 31.38 3cpq s GLU 37 CO 0.00 0.44 0.00 0.41 0.02 0.00 0.00 175.26 176.13 3cpq n GLY 38 N -0.26 3.24 0.04 -1.39 0.00 -1.26 -3.78 105.19 101.78 3cpq n GLY 38 Ca -0.03 -1.79 -0.04 0.00 0.00 0.00 0.00 46.02 44.16 3cpq n GLY 38 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3cpq n LYS 39 N -0.67 2.72 -3.64 1.61 5.02 0.42 -4.92 118.16 118.70 3cpq n LYS 39 Ca 0.00 -0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.18 3cpq n LYS 39 Cb 0.00 -1.20 -0.07 0.00 -0.02 0.00 0.00 35.03 33.74 3cpq n LYS 39 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 3cpq s LEU 40 N -4.58 -0.85 -0.12 -0.35 2.96 -1.20 -4.18 118.68 110.37 3cpq s LEU 40 Ca -0.04 1.48 -0.04 0.00 -0.22 0.00 0.00 54.13 55.31 3cpq s LEU 40 Cb 0.02 2.42 -0.03 0.00 0.50 0.00 0.00 46.19 49.10 3cpq s LEU 40 CO 0.32 -0.24 0.03 -0.69 -1.32 0.00 0.00 176.35 174.44 3cpq s VAL 41 N 1.00 4.50 -0.10 1.68 1.01 -0.32 -0.80 120.40 127.37 3cpq s VAL 41 Ca -0.05 -0.16 0.03 0.00 0.00 0.00 0.00 61.98 61.79 3cpq s VAL 41 Cb -0.05 -2.94 0.01 0.00 0.00 0.00 0.00 36.38 33.40 3cpq s VAL 41 CO -0.09 0.57 -0.19 -0.69 0.00 0.00 0.00 175.10 174.69 3cpq s VAL 42 N -0.51 1.71 -0.02 2.92 1.01 -0.80 0.64 120.40 125.35 3cpq s VAL 42 Ca 0.09 -0.79 0.03 0.00 0.00 0.00 0.00 61.98 61.31 3cpq s VAL 42 Cb -0.12 -1.52 -0.03 0.00 0.00 0.00 0.00 36.38 34.71 3cpq s VAL 42 CO 0.02 0.48 -0.09 -0.76 0.00 0.00 0.00 175.10 174.75 3cpq s LEU 43 N 0.67 3.06 0.66 3.92 1.43 -0.20 -1.62 118.68 126.60 3cpq s LEU 43 Ca -0.13 -0.15 -0.11 0.00 -1.03 0.00 0.00 54.13 52.71 3cpq s LEU 43 Cb -0.16 -1.72 -0.01 0.00 0.03 0.00 0.00 46.19 44.32 3cpq s LEU 43 CO 0.03 0.31 1.05 0.00 0.23 0.00 0.00 176.35 177.96 3cpq s ALA 44 N -0.91 2.88 -0.04 4.21 0.00 -0.04 -0.48 121.76 127.36 3cpq s ALA 44 Ca 0.15 -0.00 0.31 0.00 0.00 0.00 0.00 51.96 52.42 3cpq s ALA 44 Cb -0.11 -3.13 1.24 0.00 0.00 0.00 0.00 23.12 21.12 3cpq s ALA 44 CO 0.05 -0.98 1.92 0.78 0.00 0.00 0.00 175.76 177.53 3cpq h GLY 45 N -0.54 0.00 -2.03 0.00 0.00 -0.29 -3.12 103.07 97.10 3cpq h GLY 45 Ca -0.44 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 46.75 3cpq h GLY 45 CO 0.59 0.00 0.00 1.16 0.00 0.00 0.00 176.54 178.29 3cpq n ASN 46 N -2.93 3.04 -4.76 0.19 6.94 -1.26 -5.01 115.26 111.48 3cpq n ASN 46 Ca 0.01 -3.51 -0.41 0.00 -0.02 0.00 0.00 54.58 50.65 3cpq n ASN 46 Cb 0.30 -0.62 -0.03 0.00 -2.36 0.00 0.00 39.78 37.08 3cpq n ASN 46 CO 0.00 0.00 0.00 -0.51 -1.03 0.00 0.00 177.26 175.72 3cpq s ILE 47 N -3.11 2.96 0.26 1.53 2.07 -1.18 -4.92 121.20 118.82 3cpq s ILE 47 Ca 0.45 0.89 -0.31 0.00 -1.41 0.00 0.00 60.65 60.27 3cpq s ILE 47 Cb 0.39 -3.57 -0.13 0.00 0.13 0.00 0.00 42.46 39.28 3cpq s ILE 47 CO 0.04 0.18 1.41 -2.65 -1.91 0.00 0.00 174.94 172.00 3cpq n PRO 48 N 1.60 2.12 -0.34 3.50 -0.02 -1.26 -4.79 135.00 135.80 3cpq n PRO 48 Ca 0.03 0.75 0.10 0.00 -2.02 0.00 0.00 63.50 62.36 3cpq n PRO 48 Cb 0.42 -2.41 0.28 0.00 -0.02 0.00 0.00 33.50 31.77 3cpq n PRO 48 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 3cpq h LYS 49 N 3.99 0.76 -0.47 -0.52 3.64 -1.99 -0.86 116.57 121.12 3cpq h LYS 49 Ca -0.45 -0.05 -0.06 0.00 -1.27 0.00 0.00 60.65 58.82 3cpq h LYS 49 Cb 1.27 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 32.90 3cpq h LYS 49 CO 0.74 0.51 0.06 0.38 -2.27 0.00 0.00 179.45 178.86 3cpq h ASP 50 N 0.79 0.77 -0.67 4.20 2.03 -1.99 -1.21 116.42 120.33 3cpq h ASP 50 Ca 0.53 -0.27 -0.08 0.00 -0.73 0.00 0.00 57.03 56.48 3cpq h ASP 50 Cb 0.74 -0.21 -0.03 0.00 -0.83 0.00 0.00 39.33 39.01 3cpq h ASP 50 CO -0.35 0.85 0.13 -0.07 -1.03 0.00 0.00 179.24 178.77 3cpq h LEU 51 N 0.66 1.06 -0.46 0.15 3.38 -1.74 -0.54 115.31 117.83 3cpq h LEU 51 Ca 0.14 -0.24 0.03 0.00 0.09 0.00 0.00 57.88 57.90 3cpq h LEU 51 Cb 0.42 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 3cpq h LEU 51 CO 0.01 1.04 0.24 -0.08 0.09 0.00 0.00 178.44 179.74 3cpq h GLU 52 N 1.04 0.47 -0.39 1.13 4.81 -0.88 -0.49 114.58 120.27 3cpq h GLU 52 Ca 0.21 -0.03 -0.13 0.00 -0.13 0.00 0.00 59.36 59.28 3cpq h GLU 52 Cb 0.42 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 3cpq h GLU 52 CO 0.01 0.31 -0.29 0.93 -0.73 0.00 0.00 179.01 179.24 3cpq h GLU 53 N 0.48 0.84 0.23 1.92 5.08 -0.93 -1.89 114.58 120.31 3cpq h GLU 53 Ca 0.20 -0.38 -0.01 0.00 -1.00 0.00 0.00 59.36 58.16 3cpq h GLU 53 Cb 0.08 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.32 3cpq h GLU 53 CO -0.13 1.02 -0.11 -0.44 -1.00 0.00 0.00 179.01 178.35 3cpq h ASP 54 N 0.71 -0.26 -0.80 1.42 3.32 -0.63 -1.33 116.42 118.84 3cpq h ASP 54 Ca 0.08 -0.06 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 3cpq h ASP 54 Cb 0.84 0.07 -0.04 0.00 0.22 0.00 0.00 39.33 40.42 3cpq h ASP 54 CO 0.07 -0.11 0.47 1.62 -1.72 0.00 0.00 179.24 179.57 3cpq h VAL 55 N -0.39 1.23 -0.26 -1.35 3.04 -1.07 -1.82 116.25 115.63 3cpq h VAL 55 Ca -0.03 -0.54 -0.10 0.00 -1.01 0.00 0.00 66.70 65.02 3cpq h VAL 55 Cb 0.30 0.11 -0.01 0.00 -2.01 0.00 0.00 31.29 29.67 3cpq h VAL 55 CO 0.05 0.25 -0.27 0.11 -1.01 0.00 0.00 177.57 176.70 3cpq h LYS 56 N 1.13 0.50 0.30 4.17 1.57 -1.23 0.22 116.57 123.24 3cpq h LYS 56 Ca 0.29 -0.20 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 3cpq h LYS 56 Cb -0.01 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.27 3cpq h LYS 56 CO -0.05 0.73 -0.14 -0.92 -0.57 0.00 0.00 179.45 178.50 3cpq h TYR 57 N 0.44 -0.37 -0.46 -1.35 3.20 -0.64 -1.51 116.97 116.28 3cpq h TYR 57 Ca 0.06 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.83 3cpq h TYR 57 Cb 0.70 0.12 -0.02 0.00 1.54 0.00 0.00 36.73 39.08 3cpq h TYR 57 CO 0.02 -0.08 -0.07 1.88 -1.64 0.00 0.00 178.16 178.28 3cpq h TYR 58 N -0.65 0.88 -0.24 -3.82 0.05 -1.31 -2.25 116.97 109.64 3cpq h TYR 58 Ca -0.04 -0.15 -0.00 0.00 0.05 0.00 0.00 58.73 58.59 3cpq h TYR 58 Cb 0.46 -0.23 -0.01 0.00 1.01 0.00 0.00 36.73 37.96 3cpq h TYR 58 CO 0.01 0.85 0.14 0.00 -1.05 0.00 0.00 178.16 178.10 3cpq h ALA 59 N 1.18 0.30 -0.90 3.88 0.00 -0.95 -2.39 119.26 120.38 3cpq h ALA 59 Ca 0.13 -0.05 0.10 0.00 0.00 0.00 0.00 54.91 55.10 3cpq h ALA 59 Cb 0.55 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.17 3cpq h ALA 59 CO 0.03 -0.19 0.54 -0.22 0.00 0.00 0.00 179.25 179.41 3cpq h LYS 60 N 0.29 0.86 -0.21 0.00 1.63 -1.07 0.95 116.57 119.03 3cpq h LYS 60 Ca 0.08 -0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.81 3cpq h LYS 60 Cb 0.02 -0.19 -0.01 0.00 -0.60 0.00 0.00 32.23 31.45 3cpq h LYS 60 CO -0.02 0.57 0.04 -0.07 -3.45 0.00 0.00 179.45 176.53 3cpq h LEU 61 N 0.89 0.26 -3.02 5.20 3.38 -0.90 -2.21 115.31 118.91 3cpq h LEU 61 Ca 0.43 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.38 3cpq h LEU 61 Cb 0.39 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.07 3cpq h LEU 61 CO -0.25 0.28 0.00 -1.20 0.09 0.00 0.00 178.44 177.36 3cpq n SER 62 N -4.41 3.81 -3.74 -0.43 7.64 -0.71 -4.97 113.62 110.82 3cpq n SER 62 Ca 0.00 -2.34 -0.23 0.00 1.01 0.00 0.00 58.87 57.31 3cpq n SER 62 Cb 0.15 -0.43 0.04 0.00 -1.01 0.00 0.00 64.21 62.96 3cpq n SER 62 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 3cpq n ASN 63 N 0.64 -2.40 -4.53 6.43 3.02 -0.14 -4.98 115.26 113.31 3cpq n ASN 63 Ca 0.19 -0.79 -0.36 0.00 -0.03 0.00 0.00 54.58 53.60 3cpq n ASN 63 Cb 0.68 -4.12 -0.11 0.00 -0.61 0.00 0.00 39.78 35.62 3cpq n ASN 63 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3cpq s ILE 64 N -3.54 4.66 0.63 2.41 1.01 0.15 -5.00 121.20 121.51 3cpq s ILE 64 Ca 0.20 -0.06 -0.17 0.00 0.00 0.00 0.00 60.65 60.62 3cpq s ILE 64 Cb -0.10 -3.16 -0.01 0.00 0.01 0.00 0.00 42.46 39.20 3cpq s ILE 64 CO 0.81 0.36 1.20 -2.16 0.00 0.00 0.00 174.94 175.15 3cpq s PRO 65 N 1.24 2.76 -0.10 2.79 0.04 -1.26 -4.35 135.00 136.11 3cpq s PRO 65 Ca 0.05 1.76 0.01 0.00 0.04 0.00 0.00 61.00 62.86 3cpq s PRO 65 Cb -0.14 -1.91 0.02 0.00 0.04 0.00 0.00 34.50 32.50 3cpq s PRO 65 CO 0.04 -1.35 -0.14 0.08 0.04 0.00 0.00 177.00 175.67 3cpq s VAL 66 N -1.77 1.38 -0.23 -0.36 1.01 -1.26 -1.18 120.40 117.99 3cpq s VAL 66 Ca 0.75 -0.56 -0.07 0.00 0.00 0.00 0.00 61.98 62.10 3cpq s VAL 66 Cb -0.29 -1.28 -0.03 0.00 0.00 0.00 0.00 36.38 34.78 3cpq s VAL 66 CO 0.37 0.42 0.05 -0.47 0.00 0.00 0.00 175.10 175.47 3cpq s TYR 67 N 1.07 3.10 -0.35 5.22 5.04 0.21 -4.96 117.35 126.68 3cpq s TYR 67 Ca -0.05 -0.34 -0.20 0.00 -2.44 0.00 0.00 57.07 54.04 3cpq s TYR 67 Cb -0.15 -2.18 0.00 0.00 0.35 0.00 0.00 41.96 39.99 3cpq s TYR 67 CO -0.02 -0.25 0.59 -1.14 -1.34 0.00 0.00 175.55 173.39 3cpq s GLN 68 N 1.28 3.66 0.61 4.97 2.00 -1.26 -1.03 119.66 129.88 3cpq s GLN 68 Ca 0.05 -0.02 -0.03 0.00 -2.00 0.00 0.00 55.36 53.35 3cpq s GLN 68 Cb -0.15 -3.81 0.04 0.00 0.80 0.00 0.00 33.01 29.89 3cpq s GLN 68 CO 0.03 -0.71 0.88 -1.58 -0.50 0.00 0.00 175.29 173.41 3cpq s HIS 69 N 2.60 2.98 -0.04 1.67 5.65 0.36 -4.93 115.29 123.58 3cpq s HIS 69 Ca 0.22 0.29 0.16 0.00 0.25 0.00 0.00 55.06 55.99 3cpq s HIS 69 Cb -0.15 -2.88 -0.25 0.00 -1.18 0.00 0.00 32.58 28.12 3cpq s HIS 69 CO 0.14 -1.03 0.37 0.36 -0.65 0.00 0.00 174.74 173.93 3cpq n LYS 70 N -2.58 0.53 -1.79 2.88 2.85 -1.26 -3.30 118.16 115.49 3cpq n LYS 70 Ca 0.07 -0.14 -0.32 0.00 -1.05 0.00 0.00 58.31 56.86 3cpq n LYS 70 Cb 0.59 -1.38 0.04 0.00 -0.65 0.00 0.00 35.03 33.63 3cpq n LYS 70 CO 0.00 0.00 0.00 0.96 -0.05 0.00 0.00 177.40 178.31 3cpq s ILE 71 N -3.11 3.70 0.87 0.58 -4.36 -1.26 -4.20 121.20 113.43 3cpq s ILE 71 Ca -0.06 0.71 -0.12 0.00 -0.26 0.00 0.00 60.65 60.93 3cpq s ILE 71 Cb 0.10 -3.28 0.11 0.00 1.25 0.00 0.00 42.46 40.64 3cpq s ILE 71 CO 0.67 -0.57 1.10 0.42 0.24 0.00 0.00 174.94 176.80 3cpq s THR 72 N -2.63 2.70 0.37 8.37 -4.23 -1.26 0.14 115.64 119.10 3cpq s THR 72 Ca 0.63 0.23 0.05 0.00 -1.18 0.00 0.00 61.69 61.41 3cpq s THR 72 Cb -0.16 -2.85 0.22 0.00 1.34 0.00 0.00 72.50 71.04 3cpq s THR 72 CO 0.44 -0.30 1.97 0.77 -0.54 0.00 0.00 174.62 176.97 3cpq h SER 73 N -1.38 0.53 0.01 3.99 4.64 -1.92 0.19 113.55 119.62 3cpq h SER 73 Ca -0.49 -0.05 -0.17 0.00 -0.47 0.00 0.00 61.79 60.61 3cpq h SER 73 Cb 1.29 -0.14 -0.00 0.00 -0.31 0.00 0.00 62.40 63.24 3cpq h SER 73 CO 0.58 0.47 -0.60 0.25 -0.87 0.00 0.00 176.83 176.66 3cpq h LEU 74 N 0.60 0.67 -0.57 5.97 5.85 -1.88 0.33 115.31 126.28 3cpq h LEU 74 Ca 0.15 -0.38 -0.06 0.00 0.84 0.00 0.00 57.88 58.43 3cpq h LEU 74 Cb 0.10 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 3cpq h LEU 74 CO -0.02 1.12 0.12 -0.33 -0.34 0.00 0.00 178.44 178.99 3cpq h GLU 75 N 0.44 0.93 -0.57 1.25 5.08 -1.69 -1.72 114.58 118.30 3cpq h GLU 75 Ca -0.00 -0.24 -0.09 0.00 -1.00 0.00 0.00 59.36 58.03 3cpq h GLU 75 Cb 1.17 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.28 3cpq h GLU 75 CO 0.12 0.88 0.02 1.25 -1.00 0.00 0.00 179.01 180.27 3cpq h LEU 76 N 0.83 0.94 -0.34 1.33 5.85 -0.52 -0.56 115.31 122.83 3cpq h LEU 76 Ca 0.18 -0.25 0.02 0.00 0.84 0.00 0.00 57.88 58.67 3cpq h LEU 76 Cb 0.38 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 3cpq h LEU 76 CO 0.01 0.99 0.18 1.23 -0.34 0.00 0.00 178.44 180.50 3cpq h GLY 77 N 1.00 0.47 1.01 3.75 0.00 -0.98 -1.47 103.07 106.86 3cpq h GLY 77 Ca 0.17 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.38 3cpq h GLY 77 CO 0.02 0.10 0.61 0.00 0.00 0.00 0.00 176.54 177.28 3cpq h ALA 78 N 1.17 1.23 -0.74 3.60 0.00 -0.75 0.13 119.26 123.90 3cpq h ALA 78 Ca 0.14 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.00 3cpq h ALA 78 Cb 0.05 -0.39 -0.04 0.00 0.00 0.00 0.00 17.79 17.40 3cpq h ALA 78 CO -0.09 0.65 0.49 0.28 0.00 0.00 0.00 179.25 180.57 3cpq h VAL 79 N 1.32 1.10 0.00 0.00 2.07 -0.44 0.16 116.25 120.46 3cpq h VAL 79 Ca 0.35 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.57 3cpq h VAL 79 Cb -0.11 0.14 0.00 0.00 -1.52 0.00 0.00 31.29 29.80 3cpq h VAL 79 CO -0.07 0.16 0.00 0.00 0.02 0.00 0.00 177.57 177.68 3cpq n GLY 81 N 1.02 0.48 3.55 0.00 0.00 0.55 -4.95 105.19 105.84 3cpq n GLY 81 Ca 0.21 -0.92 -0.30 0.00 0.00 0.00 0.00 46.02 45.01 3cpq n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3cpq s LYS 82 N -2.31 2.06 0.00 1.61 -0.14 0.35 -4.97 119.74 116.34 3cpq s LYS 82 Ca 0.00 -1.05 0.29 0.00 -1.36 0.00 0.00 55.97 53.85 3cpq s LYS 82 Cb 0.00 -2.26 1.23 0.00 -1.68 0.00 0.00 37.83 35.11 3cpq s LYS 82 CO 0.00 0.51 1.84 -0.35 -0.76 0.00 0.00 175.35 176.59 3cpq n PRO 83 N 0.81 1.44 -4.25 -1.68 -0.04 -1.26 -2.89 135.00 127.13 3cpq n PRO 83 Ca -0.14 -0.71 -0.24 0.00 -0.04 0.00 0.00 63.50 62.38 3cpq n PRO 83 Cb 0.52 -1.49 -0.07 0.00 -0.04 0.00 0.00 33.50 32.43 3cpq n PRO 83 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 3cpq s PHE 84 N -2.04 2.78 0.46 0.54 -0.12 -1.26 -5.00 117.98 113.34 3cpq s PHE 84 Ca 0.39 -0.19 -0.23 0.00 -0.05 0.00 0.00 56.93 56.85 3cpq s PHE 84 Cb 0.21 -1.26 -0.07 0.00 -0.63 0.00 0.00 43.02 41.27 3cpq s PHE 84 CO 0.36 0.58 1.19 -2.14 -0.05 0.00 0.00 175.22 175.16 3cpq s PRO 85 N -3.53 3.72 -0.26 1.99 0.02 -1.26 -4.25 135.00 131.44 3cpq s PRO 85 Ca 0.31 1.83 -0.03 0.00 0.02 0.00 0.00 61.00 63.13 3cpq s PRO 85 Cb -0.07 -2.42 0.08 0.00 0.02 0.00 0.00 34.50 32.12 3cpq s PRO 85 CO 0.20 -0.60 0.09 0.08 -0.33 0.00 0.00 177.00 176.44 3cpq s VAL 86 N -1.51 0.36 -0.36 3.83 1.01 -0.01 -4.87 120.40 118.85 3cpq s VAL 86 Ca 0.64 -0.82 0.21 0.00 0.00 0.00 0.00 61.98 62.01 3cpq s VAL 86 Cb -0.30 -1.15 0.26 0.00 0.00 0.00 0.00 36.38 35.19 3cpq s VAL 86 CO 0.36 -0.52 1.55 0.00 0.00 0.00 0.00 175.10 176.49 3cpq h ALA 87 N 8.27 0.90 -2.22 5.51 0.00 -1.93 -3.40 119.26 126.39 3cpq h ALA 87 Ca -0.16 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 3cpq h ALA 87 Cb 1.06 -0.02 -0.18 0.00 0.00 0.00 0.00 17.79 18.65 3cpq h ALA 87 CO 0.40 0.17 0.12 0.00 0.00 0.00 0.00 179.25 179.95 3cpq s ALA 88 N -3.15 -1.59 0.06 0.00 0.00 -1.26 -0.87 121.76 114.95 3cpq s ALA 88 Ca 0.06 1.03 -0.05 0.00 0.00 0.00 0.00 51.96 53.00 3cpq s ALA 88 Cb 0.06 0.15 -0.02 0.00 0.00 0.00 0.00 23.12 23.31 3cpq s ALA 88 CO 0.69 -0.42 0.08 -0.48 0.00 0.00 0.00 175.76 175.64 3cpq s LEU 89 N -1.47 1.91 -0.09 0.00 0.05 -0.64 -0.35 118.68 118.09 3cpq s LEU 89 Ca -0.09 -0.71 0.00 0.00 0.05 0.00 0.00 54.13 53.38 3cpq s LEU 89 Cb -0.01 0.60 0.02 0.00 -2.05 0.00 0.00 46.19 44.75 3cpq s LEU 89 CO 0.05 -0.60 -0.06 -0.22 -0.55 0.00 0.00 176.35 174.97 3cpq s LEU 90 N -2.56 1.16 -0.36 1.48 2.96 0.42 -1.91 118.68 119.87 3cpq s LEU 90 Ca 0.01 -0.24 -0.27 0.00 -0.22 0.00 0.00 54.13 53.42 3cpq s LEU 90 Cb 0.03 -0.71 0.02 0.00 0.50 0.00 0.00 46.19 46.02 3cpq s LEU 90 CO -0.08 -0.10 0.98 -0.69 -1.32 0.00 0.00 176.35 175.14 3cpq s VAL 91 N 1.49 4.55 -0.10 1.68 1.01 0.02 -0.41 120.40 128.64 3cpq s VAL 91 Ca -0.00 1.36 -0.03 0.00 0.00 0.00 0.00 61.98 63.31 3cpq s VAL 91 Cb -0.13 -4.37 -0.26 0.00 0.00 0.00 0.00 36.38 31.62 3cpq s VAL 91 CO -0.05 -0.54 0.45 -0.07 0.00 0.00 0.00 175.10 174.90 3cpq h LEU 92 N 10.13 0.34 -7.29 3.92 3.38 -1.15 0.12 115.31 124.76 3cpq h LEU 92 Ca -0.22 -0.76 -0.32 0.00 0.09 0.00 0.00 57.88 56.67 3cpq h LEU 92 Cb 1.07 -0.11 -0.37 0.00 0.09 0.00 0.00 40.66 41.34 3cpq h LEU 92 CO 1.00 1.68 -0.67 -0.62 0.09 0.00 0.00 178.44 179.92 3cpq s ASP 93 N -6.86 0.84 0.10 -0.43 2.15 -0.76 -4.59 116.67 107.10 3cpq s ASP 93 Ca -0.18 0.24 0.18 0.00 0.43 0.00 0.00 52.55 53.22 3cpq s ASP 93 Cb 0.07 0.13 0.75 0.00 -0.30 0.00 0.00 42.92 43.57 3cpq s ASP 93 CO 0.79 -0.24 1.55 -1.84 -0.17 0.00 0.00 175.17 175.26 3cpq n GLU 94 N 5.26 0.07 0.00 4.34 0.00 -1.26 -0.87 120.64 128.18 3cpq n GLU 94 Ca -0.05 0.32 0.00 0.00 0.00 0.00 0.00 57.16 57.42 3cpq n GLU 94 Cb 0.50 -1.64 0.00 0.00 0.00 0.00 0.00 31.44 30.30 3cpq n GLU 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3cpq n GLY 95 N -0.01 3.70 0.99 -1.84 0.00 -1.26 -0.99 105.19 105.77 3cpq n GLY 95 Ca 0.03 -0.04 0.09 0.00 0.00 0.00 0.00 46.02 46.10 3cpq n GLY 95 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3cpq n LEU 96 N 0.00 2.88 -4.84 0.99 4.77 -1.26 -4.93 117.00 114.61 3cpq n LEU 96 Ca 0.00 -1.40 -0.32 0.00 -0.03 0.00 0.00 56.01 54.26 3cpq n LEU 96 Cb 0.00 -0.33 -0.03 0.00 -2.33 0.00 0.00 43.42 40.74 3cpq n LEU 96 CO 0.00 0.70 0.69 -0.55 -1.33 0.00 0.00 177.39 176.89 3cpq s SER 97 N -1.12 6.52 -0.21 -1.43 0.15 -0.16 -4.97 113.70 112.49 3cpq s SER 97 Ca 0.37 1.59 0.15 0.00 0.70 0.00 0.00 55.95 58.76 3cpq s SER 97 Cb 0.19 -2.51 0.56 0.00 -1.71 0.00 0.00 66.02 62.56 3cpq s SER 97 CO 0.26 -0.66 1.48 -0.46 1.20 0.00 0.00 173.24 175.06 3cpq n ASN 98 N -1.66 3.94 -0.35 5.45 6.94 -1.26 -4.68 115.26 123.64 3cpq n ASN 98 Ca 0.07 -3.11 0.09 0.00 -0.02 0.00 0.00 54.58 51.61 3cpq n ASN 98 Cb 0.54 -0.58 0.27 0.00 -2.36 0.00 0.00 39.78 37.65 3cpq n ASN 98 CO 0.00 0.00 0.00 -0.29 -1.03 0.00 0.00 177.26 175.94 3cpq h ILE 99 N 1.93 0.81 -0.44 1.53 6.09 -1.92 -0.58 117.51 124.94 3cpq h ILE 99 Ca 0.04 -0.29 0.02 0.00 -1.37 0.00 0.00 64.86 63.27 3cpq h ILE 99 Cb 1.57 -0.11 -0.03 0.00 0.47 0.00 0.00 36.82 38.72 3cpq h ILE 99 CO 0.30 0.15 0.25 0.24 -3.07 0.00 0.00 178.15 176.02 3cpq h MET 100 N 0.84 0.48 -0.35 2.19 2.86 -1.97 -1.07 114.93 117.91 3cpq h MET 100 Ca 0.52 -0.03 -0.16 0.00 -2.06 0.00 0.00 59.70 57.98 3cpq h MET 100 Cb 0.67 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 3cpq h MET 100 CO -0.33 0.32 -0.40 0.93 1.06 0.00 0.00 176.91 178.50 3cpq h GLU 101 N 0.50 0.86 -0.12 1.72 3.07 -1.64 -2.22 114.58 116.74 3cpq h GLU 101 Ca 0.18 -0.45 -0.00 0.00 -0.50 0.00 0.00 59.36 58.58 3cpq h GLU 101 Cb 0.04 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 27.96 3cpq h GLU 101 CO -0.09 1.09 0.08 -0.07 -1.40 0.00 0.00 179.01 178.62 3cpq h LEU 102 N 0.70 0.15 -1.07 1.33 3.38 -0.86 -2.76 115.31 116.18 3cpq h LEU 102 Ca 0.06 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 3cpq h LEU 102 Cb 0.97 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 41.65 3cpq h LEU 102 CO 0.09 0.14 0.51 0.58 0.09 0.00 0.00 178.44 179.86 3cpq h VAL 103 N 0.14 1.23 -0.88 1.22 2.07 -1.18 -2.95 116.25 115.91 3cpq h VAL 103 Ca 0.04 -0.51 0.17 0.00 0.82 0.00 0.00 66.70 67.22 3cpq h VAL 103 Cb 0.02 0.03 -0.10 0.00 -1.52 0.00 0.00 31.29 29.72 3cpq h VAL 103 CO -0.01 0.25 0.45 -0.08 0.02 0.00 0.00 177.57 178.20 3cpq h GLU 104 N 1.17 0.58 -0.94 1.57 4.81 -1.09 -0.28 114.58 120.40 3cpq h GLU 104 Ca 0.31 -0.04 -0.63 0.00 -0.13 0.00 0.00 59.36 58.87 3cpq h GLU 104 Cb -0.05 -0.13 -0.34 0.00 0.63 0.00 0.00 28.75 28.85 3cpq h GLU 104 CO -0.06 0.39 0.24 1.17 -0.73 0.00 0.00 179.01 180.02 3cpq n LYS 105 N -4.89 3.04 -1.90 1.92 4.81 -1.12 -5.01 118.16 115.02 3cpq n LYS 105 Ca 0.19 -3.64 -0.42 0.00 -0.87 0.00 0.00 58.31 53.57 3cpq n LYS 105 Cb 0.50 -2.29 -0.03 0.00 0.02 0.00 0.00 35.03 33.23 3cpq n LYS 105 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 3cpq s LYS 106 N -3.75 3.89 0.00 1.64 -2.85 -0.12 -5.05 119.74 113.51 3cpq s LYS 106 Ca 0.59 2.11 0.00 0.00 -1.00 0.00 0.00 55.97 57.67 3cpq s LYS 106 Cb 0.47 -4.10 0.00 0.00 -2.06 0.00 0.00 37.83 32.14 3cpq s LYS 106 CO -0.01 -1.20 0.00 0.39 0.10 0.00 0.00 175.35 174.63