#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 0.52 -0.56 7.83 5.19 -2.05 -1.68 116.42 125.67 3cpq h ASP 8 Ca 0.00 -0.17 0.02 0.00 -0.62 0.00 0.00 57.03 56.27 3cpq h ASP 8 Cb 0.00 -0.13 -0.04 0.00 0.18 0.00 0.00 39.33 39.34 3cpq h ASP 8 CO 0.00 0.55 0.34 0.58 -3.12 0.00 0.00 179.24 177.59 3cpq h VAL 9 N 0.46 1.07 -0.73 -1.35 2.07 -1.99 0.15 116.25 115.94 3cpq h VAL 9 Ca 0.13 -0.23 -0.07 0.00 0.82 0.00 0.00 66.70 67.34 3cpq h VAL 9 Cb 0.19 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.26 3cpq h VAL 9 CO -0.01 0.12 0.19 0.78 0.02 0.00 0.00 177.57 178.68 3cpq h ASN 10 N 0.68 1.09 -0.68 0.57 2.35 -1.96 0.18 115.58 117.81 3cpq h ASN 10 Ca 0.22 -0.22 -0.05 0.00 -0.55 0.00 0.00 56.30 55.70 3cpq h ASN 10 Cb 0.01 -0.29 -0.03 0.00 0.05 0.00 0.00 38.32 38.07 3cpq h ASN 10 CO -0.09 1.03 0.23 0.11 -1.65 0.00 0.00 177.43 177.06 3cpq h LYS 11 N 1.09 1.04 -0.68 0.81 1.79 -0.81 -1.82 116.57 117.99 3cpq h LYS 11 Ca 0.23 -0.21 -0.07 0.00 -2.18 0.00 0.00 60.65 58.42 3cpq h LYS 11 Cb 0.36 -0.16 -0.03 0.00 -1.58 0.00 0.00 32.23 30.82 3cpq h LYS 11 CO -0.00 0.89 0.14 0.00 -1.08 0.00 0.00 179.45 179.40 3cpq h ALA 12 N 1.10 0.96 -0.18 3.86 0.00 -0.52 -1.67 119.26 122.81 3cpq h ALA 12 Ca 0.22 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3cpq h ALA 12 Cb 0.26 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3cpq h ALA 12 CO -0.01 0.66 0.05 0.82 0.00 0.00 0.00 179.25 180.77 3cpq h ILE 13 N 1.04 1.20 -0.90 0.00 2.04 -0.67 -1.86 117.51 118.35 3cpq h ILE 13 Ca 0.21 -0.62 -0.01 0.00 1.00 0.00 0.00 64.86 65.45 3cpq h ILE 13 Cb 0.40 1.27 -0.04 0.00 -0.74 0.00 0.00 36.82 37.70 3cpq h ILE 13 CO 0.01 0.19 0.53 -0.09 0.00 0.00 0.00 178.15 178.78 3cpq h ARG 14 N 0.10 1.23 -0.64 2.37 9.65 -1.23 -1.51 114.38 124.35 3cpq h ARG 14 Ca 0.06 -0.12 -0.02 0.00 -1.10 0.00 0.00 59.98 58.79 3cpq h ARG 14 Cb 0.25 -0.25 -0.03 0.00 -1.39 0.00 0.00 29.97 28.55 3cpq h ARG 14 CO -0.00 0.88 0.30 1.15 2.80 0.00 0.00 179.97 185.10 3cpq h THR 15 N 1.25 1.21 -0.37 0.20 2.02 -1.12 -0.54 112.91 115.56 3cpq h THR 15 Ca 0.32 -0.60 -0.16 0.00 0.77 0.00 0.00 66.41 66.74 3cpq h THR 15 Cb -0.03 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 66.78 3cpq h THR 15 CO -0.06 0.25 -0.39 0.00 0.37 0.00 0.00 175.52 175.69 3cpq h ALA 16 N 1.42 0.60 -0.42 6.16 0.00 -0.70 0.15 119.26 126.47 3cpq h ALA 16 Ca 0.22 -0.46 -0.04 0.00 0.00 0.00 0.00 54.91 54.63 3cpq h ALA 16 Cb 0.11 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3cpq h ALA 16 CO -0.03 0.68 0.09 0.28 0.00 0.00 0.00 179.25 180.27 3cpq h VAL 17 N 0.73 1.24 0.15 0.00 2.07 -0.90 0.23 116.25 119.77 3cpq h VAL 17 Ca 0.06 -0.83 -0.29 0.00 0.82 0.00 0.00 66.70 66.45 3cpq h VAL 17 Cb 0.98 0.97 0.02 0.00 -1.52 0.00 0.00 31.29 31.74 3cpq h VAL 17 CO 0.09 0.29 -1.28 0.44 0.02 0.00 0.00 177.57 177.13 3cpq h ASP 18 N 0.55 0.67 0.00 0.57 3.32 -1.05 -3.38 116.42 117.11 3cpq h ASP 18 Ca 0.13 -0.67 0.00 0.00 0.02 0.00 0.00 57.03 56.51 3cpq h ASP 18 Cb 0.34 -0.22 0.00 0.00 0.22 0.00 0.00 39.33 39.67 3cpq h ASP 18 CO 0.00 1.51 -1.18 0.35 -1.72 0.00 0.00 179.24 178.20 3cpq n THR 19 N -3.67 0.00 0.00 0.35 -2.24 0.52 -5.01 114.28 104.22 3cpq n THR 19 Ca -0.12 -0.21 0.00 0.00 -2.27 0.00 0.00 64.05 61.45 3cpq n THR 19 Cb 1.02 0.66 0.00 0.00 -2.10 0.00 0.00 70.33 69.91 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 1.44 3.64 2.65 3.38 0.00 0.80 -4.48 105.19 112.62 3cpq n GLY 20 Ca 0.01 -0.90 -0.23 0.00 0.00 0.00 0.00 46.02 44.90 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 4.56 0.00 -0.07 1.61 2.47 -0.22 -4.85 119.74 123.24 3cpq s LYS 21 Ca 0.00 0.16 0.03 0.00 -1.56 0.00 0.00 55.97 54.60 3cpq s LYS 21 Cb 0.00 -1.17 0.01 0.00 -1.46 0.00 0.00 37.83 35.21 3cpq s LYS 21 CO 0.00 -0.51 -0.16 0.08 0.16 0.00 0.00 175.35 174.93 3cpq s VAL 22 N 2.17 1.39 -0.16 4.02 1.01 -1.26 -0.32 120.40 127.26 3cpq s VAL 22 Ca 0.04 -0.63 -0.19 0.00 0.00 0.00 0.00 61.98 61.19 3cpq s VAL 22 Cb -0.14 -1.25 -0.03 0.00 0.00 0.00 0.00 36.38 34.96 3cpq s VAL 22 CO -0.06 0.41 0.55 -0.63 0.00 0.00 0.00 175.10 175.37 3cpq s ILE 23 N 0.57 5.11 -0.14 2.22 -1.09 0.10 -4.91 121.20 123.06 3cpq s ILE 23 Ca -0.16 1.07 -0.05 0.00 -2.23 0.00 0.00 60.65 59.28 3cpq s ILE 23 Cb -0.16 -3.88 -0.04 0.00 -1.58 0.00 0.00 42.46 36.80 3cpq s ILE 23 CO 0.05 0.22 0.04 -0.76 -1.23 0.00 0.00 174.94 173.27 3cpq s LEU 24 N 1.27 3.77 0.00 2.97 1.43 -1.26 -0.20 118.68 126.66 3cpq s LEU 24 Ca 0.27 0.14 0.00 0.00 -1.03 0.00 0.00 54.13 53.52 3cpq s LEU 24 Cb -0.16 -1.91 0.00 0.00 0.03 0.00 0.00 46.19 44.15 3cpq s LEU 24 CO 0.11 0.28 0.00 0.61 0.23 0.00 0.00 176.35 177.58 3cpq n GLY 25 N 2.83 3.36 0.19 -3.19 0.00 0.33 -4.71 105.19 104.00 3cpq n GLY 25 Ca -0.18 -1.53 -0.10 0.00 0.00 0.00 0.00 46.02 44.21 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 0.54 -0.32 1.61 4.64 -1.91 -0.41 113.55 117.71 3cpq h SER 26 Ca 0.00 -0.24 -0.02 0.00 -0.47 0.00 0.00 61.79 61.06 3cpq h SER 26 Cb 0.00 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 61.93 3cpq h SER 26 CO 0.00 0.64 0.13 0.11 -0.87 0.00 0.00 176.83 176.84 3cpq h LYS 27 N 0.42 0.49 -0.45 4.77 1.79 -1.93 -1.57 116.57 120.08 3cpq h LYS 27 Ca 0.11 -0.09 -0.10 0.00 -2.18 0.00 0.00 60.65 58.39 3cpq h LYS 27 Cb 0.32 -0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 30.88 3cpq h LYS 27 CO 0.00 0.49 -0.11 0.00 -1.08 0.00 0.00 179.45 178.75 3cpq h ARG 28 N 0.38 0.87 -0.23 3.15 3.08 -1.83 -1.70 114.38 118.11 3cpq h ARG 28 Ca 0.11 -0.33 0.03 0.00 0.07 0.00 0.00 59.98 59.86 3cpq h ARG 28 Cb 0.18 -0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.15 3cpq h ARG 28 CO -0.01 0.98 0.03 1.15 -1.07 0.00 0.00 179.97 181.04 3cpq h THR 29 N 0.71 0.87 -0.66 2.04 2.02 -0.94 -0.07 112.91 116.88 3cpq h THR 29 Ca 0.11 -0.04 -0.00 0.00 0.77 0.00 0.00 66.41 67.26 3cpq h THR 29 Cb 0.65 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.79 3cpq h THR 29 CO 0.04 0.02 0.41 0.40 0.37 0.00 0.00 175.52 176.76 3cpq h ILE 30 N 0.11 1.19 -0.02 3.11 2.04 -1.21 -0.22 117.51 122.50 3cpq h ILE 30 Ca 0.10 -0.40 0.01 0.00 1.00 0.00 0.00 64.86 65.57 3cpq h ILE 30 Cb 0.12 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 36.44 3cpq h ILE 30 CO -0.15 0.19 -0.05 0.50 0.00 0.00 0.00 178.15 178.64 3cpq h LYS 31 N 0.90 -0.08 -0.27 2.37 3.64 -0.70 0.22 116.57 122.65 3cpq h LYS 31 Ca 0.24 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.61 3cpq h LYS 31 Cb -0.04 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.78 3cpq h LYS 31 CO -0.05 -0.05 0.12 0.74 -2.27 0.00 0.00 179.45 177.94 3cpq h PHE 32 N -0.08 0.40 -0.44 1.91 0.04 -0.78 -2.52 116.94 115.47 3cpq h PHE 32 Ca 0.03 -0.02 -0.07 0.00 2.80 0.00 0.00 57.97 60.71 3cpq h PHE 32 Cb 0.12 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 38.13 3cpq h PHE 32 CO -0.13 0.38 -0.01 0.28 -0.60 0.00 0.00 178.31 178.23 3cpq h VAL 33 N 0.30 1.23 -0.08 -0.55 2.07 -0.88 -1.29 116.25 117.05 3cpq h VAL 33 Ca 0.09 -0.97 -0.00 0.00 0.82 0.00 0.00 66.70 66.64 3cpq h VAL 33 Cb 0.14 0.91 -0.00 0.00 -1.52 0.00 0.00 31.29 30.82 3cpq h VAL 33 CO -0.01 0.34 0.03 0.50 0.02 0.00 0.00 177.57 178.45 3cpq h LYS 34 N 0.67 0.10 -0.35 1.57 3.64 -0.35 0.59 116.57 122.45 3cpq h LYS 34 Ca 0.13 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3cpq h LYS 34 Cb 0.43 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.23 3cpq h LYS 34 CO 0.02 0.08 0.00 0.72 -2.27 0.00 0.00 179.45 178.00 3cpq n HIS 35 N -4.51 0.46 -1.00 1.91 8.25 -0.63 -4.92 115.22 114.78 3cpq n HIS 35 Ca -0.02 -0.23 0.00 0.00 -0.26 0.00 0.00 57.72 57.21 3cpq n HIS 35 Cb 0.10 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.21 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 1.11 0.49 3.92 -1.41 0.00 0.20 -5.04 105.19 104.46 3cpq n GLY 36 Ca 0.13 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.11 3.57 0.00 1.61 2.02 -0.58 -4.99 118.70 120.22 3cpq s GLU 37 Ca 0.00 -0.20 0.00 0.00 0.02 0.00 0.00 54.97 54.79 3cpq s GLU 37 Cb 0.00 -2.76 0.00 0.00 0.10 0.00 0.00 34.13 31.47 3cpq s GLU 37 CO 0.00 0.33 0.00 0.41 0.02 0.00 0.00 175.26 176.02 3cpq n GLY 38 N -0.76 3.02 0.03 -1.39 0.00 -1.26 -3.82 105.19 101.01 3cpq n GLY 38 Ca -0.04 -1.85 -0.03 0.00 0.00 0.00 0.00 46.02 44.11 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 -0.19 2.84 -3.65 1.61 5.02 0.43 -4.93 118.16 119.30 3cpq n LYS 39 Ca 0.00 -0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.17 3cpq n LYS 39 Cb 0.00 -1.16 -0.08 0.00 -0.02 0.00 0.00 35.03 33.78 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 -4.51 -0.62 -0.11 -0.35 2.96 -1.21 -4.14 118.68 110.70 3cpq s LEU 40 Ca -0.03 1.36 -0.03 0.00 -0.22 0.00 0.00 54.13 55.21 3cpq s LEU 40 Cb 0.02 2.24 -0.03 0.00 0.50 0.00 0.00 46.19 48.91 3cpq s LEU 40 CO 0.25 -0.23 -0.01 -0.69 -1.32 0.00 0.00 176.35 174.35 3cpq s VAL 41 N 0.81 4.20 -0.10 1.68 1.01 -0.22 -0.85 120.40 126.94 3cpq s VAL 41 Ca -0.04 -0.27 0.03 0.00 0.00 0.00 0.00 61.98 61.70 3cpq s VAL 41 Cb -0.05 -2.79 0.01 0.00 0.00 0.00 0.00 36.38 33.55 3cpq s VAL 41 CO -0.06 0.57 -0.19 -0.69 0.00 0.00 0.00 175.10 174.72 3cpq s VAL 42 N -0.48 1.70 -0.02 2.92 1.01 -0.79 0.38 120.40 125.12 3cpq s VAL 42 Ca 0.08 -0.80 0.03 0.00 0.00 0.00 0.00 61.98 61.30 3cpq s VAL 42 Cb -0.12 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.73 3cpq s VAL 42 CO 0.02 0.48 -0.11 -0.76 0.00 0.00 0.00 175.10 174.74 3cpq s LEU 43 N 0.59 2.96 0.66 3.92 1.43 -0.37 -1.44 118.68 126.43 3cpq s LEU 43 Ca -0.14 -0.17 -0.11 0.00 -1.03 0.00 0.00 54.13 52.68 3cpq s LEU 43 Cb -0.17 -1.67 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 3cpq s LEU 43 CO 0.05 0.32 1.05 0.00 0.23 0.00 0.00 176.35 178.00 3cpq s ALA 44 N -0.86 2.91 0.21 4.21 0.00 0.15 -0.42 121.76 127.96 3cpq s ALA 44 Ca 0.14 -0.10 0.29 0.00 0.00 0.00 0.00 51.96 52.29 3cpq s ALA 44 Cb -0.11 -3.10 1.25 0.00 0.00 0.00 0.00 23.12 21.17 3cpq s ALA 44 CO 0.04 -0.96 1.96 0.78 0.00 0.00 0.00 175.76 177.57 3cpq h GLY 45 N -0.52 0.00 -2.38 0.00 0.00 -0.06 -3.13 103.07 96.98 3cpq h GLY 45 Ca -0.44 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 46.68 3cpq h GLY 45 CO 0.61 0.00 0.07 1.16 0.00 0.00 0.00 176.54 178.38 3cpq n ASN 46 N -3.34 3.02 -4.76 0.19 6.94 -1.26 -5.01 115.26 111.04 3cpq n ASN 46 Ca -0.00 -3.61 -0.41 0.00 -0.02 0.00 0.00 54.58 50.54 3cpq n ASN 46 Cb 0.33 -0.66 -0.03 0.00 -2.36 0.00 0.00 39.78 37.06 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 -3.18 2.95 0.33 1.53 2.07 -1.18 -4.92 121.20 118.80 3cpq s ILE 47 Ca 0.47 0.91 -0.29 0.00 -1.41 0.00 0.00 60.65 60.33 3cpq s ILE 47 Cb 0.41 -3.58 -0.12 0.00 0.13 0.00 0.00 42.46 39.30 3cpq s ILE 47 CO 0.04 0.20 1.39 -2.65 -1.91 0.00 0.00 174.94 172.00 3cpq n PRO 48 N 1.28 2.29 -0.34 3.50 -0.02 -1.26 -4.80 135.00 135.66 3cpq n PRO 48 Ca 0.01 0.81 0.07 0.00 -2.02 0.00 0.00 63.50 62.37 3cpq n PRO 48 Cb 0.42 -2.46 0.23 0.00 -0.02 0.00 0.00 33.50 31.68 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 3.16 0.85 -0.51 -0.52 3.64 -1.99 -0.80 116.57 120.41 3cpq h LYS 49 Ca -0.47 -0.05 -0.09 0.00 -1.27 0.00 0.00 60.65 58.77 3cpq h LYS 49 Cb 1.27 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 32.88 3cpq h LYS 49 CO 0.67 0.56 -0.02 0.38 -2.27 0.00 0.00 179.45 178.77 3cpq h ASP 50 N 0.88 0.89 -0.64 4.20 2.03 -1.99 -1.05 116.42 120.73 3cpq h ASP 50 Ca 0.48 -0.32 -0.08 0.00 -0.73 0.00 0.00 57.03 56.38 3cpq h ASP 50 Cb 0.54 -0.24 -0.03 0.00 -0.83 0.00 0.00 39.33 38.77 3cpq h ASP 50 CO -0.29 0.99 0.07 -0.07 -1.03 0.00 0.00 179.24 178.92 3cpq h LEU 51 N 0.77 1.05 -0.40 0.15 3.38 -1.78 -0.54 115.31 117.94 3cpq h LEU 51 Ca 0.14 -0.26 0.02 0.00 0.09 0.00 0.00 57.88 57.87 3cpq h LEU 51 Cb 0.55 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.99 3cpq h LEU 51 CO 0.03 1.06 0.22 -0.08 0.09 0.00 0.00 178.44 179.76 3cpq h GLU 52 N 1.01 0.44 -0.47 1.13 4.81 -0.90 0.00 114.58 120.60 3cpq h GLU 52 Ca 0.19 -0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 59.28 3cpq h GLU 52 Cb 0.48 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.74 3cpq h GLU 52 CO 0.02 0.29 -0.16 0.93 -0.73 0.00 0.00 179.01 179.36 3cpq h GLU 53 N 0.46 0.91 -0.09 1.92 5.08 -0.91 -1.77 114.58 120.18 3cpq h GLU 53 Ca 0.16 -0.35 -0.00 0.00 -1.00 0.00 0.00 59.36 58.17 3cpq h GLU 53 Cb 0.02 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.22 3cpq h GLU 53 CO -0.08 1.00 0.04 -0.44 -1.00 0.00 0.00 179.01 178.53 3cpq h ASP 54 N 0.80 0.12 -0.24 1.42 3.32 -0.69 -1.06 116.42 120.10 3cpq h ASP 54 Ca 0.12 -0.13 0.04 0.00 0.02 0.00 0.00 57.03 57.08 3cpq h ASP 54 Cb 0.70 -0.03 -0.04 0.00 0.22 0.00 0.00 39.33 40.18 3cpq h ASP 54 CO 0.05 0.22 0.00 0.58 -1.72 0.00 0.00 179.24 178.37 3cpq h VAL 55 N 0.01 0.83 -0.28 -1.35 2.07 -0.90 -1.76 116.25 114.87 3cpq h VAL 55 Ca 0.03 -0.03 -0.04 0.00 0.82 0.00 0.00 66.70 67.49 3cpq h VAL 55 Cb 0.13 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 3cpq h VAL 55 CO -0.00 0.01 0.00 0.11 0.02 0.00 0.00 177.57 177.71 3cpq h LYS 56 N 0.07 0.41 0.50 1.57 1.57 -1.22 0.62 116.57 120.09 3cpq h LYS 56 Ca 0.11 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.79 3cpq h LYS 56 Cb 0.15 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3cpq h LYS 56 CO -0.19 0.44 -0.24 -0.92 -0.57 0.00 0.00 179.45 177.97 3cpq h TYR 57 N 0.40 -0.62 -0.57 -1.35 3.20 -0.61 -1.61 116.97 115.81 3cpq h TYR 57 Ca 0.09 -0.01 -0.06 0.00 3.14 0.00 0.00 58.73 61.88 3cpq h TYR 57 Cb 0.27 0.20 -0.03 0.00 1.54 0.00 0.00 36.73 38.72 3cpq h TYR 57 CO 0.01 -0.29 0.10 1.88 -1.64 0.00 0.00 178.16 178.21 3cpq h TYR 58 N -0.96 0.96 -0.49 -3.82 0.05 -1.26 -2.30 116.97 109.15 3cpq h TYR 58 Ca -0.07 -0.11 -0.00 0.00 0.05 0.00 0.00 58.73 58.60 3cpq h TYR 58 Cb 0.60 -0.27 -0.02 0.00 1.01 0.00 0.00 36.73 38.05 3cpq h TYR 58 CO 0.01 0.82 0.29 0.00 -1.05 0.00 0.00 178.16 178.23 3cpq h ALA 59 N 1.24 0.62 -0.78 3.88 0.00 -0.90 -2.21 119.26 121.11 3cpq h ALA 59 Ca 0.18 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.09 3cpq h ALA 59 Cb 0.37 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.91 3cpq h ALA 59 CO 0.01 0.11 0.47 -0.22 0.00 0.00 0.00 179.25 179.61 3cpq h LYS 60 N 0.65 0.83 -0.37 0.00 3.64 -0.99 0.21 116.57 120.53 3cpq h LYS 60 Ca 0.17 -0.05 0.03 0.00 -1.27 0.00 0.00 60.65 59.54 3cpq h LYS 60 Cb -0.01 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.60 3cpq h LYS 60 CO -0.03 0.55 0.25 -0.07 -2.27 0.00 0.00 179.45 177.87 3cpq h LEU 61 N 0.85 0.34 -3.28 5.20 3.38 -0.84 -2.15 115.31 118.80 3cpq h LEU 61 Ca 0.34 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.31 3cpq h LEU 61 Cb 0.18 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.85 3cpq h LEU 61 CO -0.18 0.23 0.00 -1.20 0.09 0.00 0.00 178.44 177.39 3cpq n SER 62 N -4.48 4.28 -3.89 -0.43 7.64 -0.82 -4.97 113.62 110.94 3cpq n SER 62 Ca 0.04 -2.86 -0.26 0.00 1.01 0.00 0.00 58.87 56.80 3cpq n SER 62 Cb 0.15 -0.55 0.00 0.00 -1.01 0.00 0.00 64.21 62.81 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 -0.03 -1.78 -4.50 6.43 3.02 -0.61 -4.97 115.26 112.82 3cpq n ASN 63 Ca 0.22 -0.90 -0.37 0.00 -0.03 0.00 0.00 54.58 53.50 3cpq n ASN 63 Cb 0.92 -3.51 -0.12 0.00 -0.61 0.00 0.00 39.78 36.46 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 -3.67 4.67 0.64 2.41 1.01 -0.04 -5.02 121.20 121.21 3cpq s ILE 64 Ca 0.21 -0.05 -0.18 0.00 0.00 0.00 0.00 60.65 60.63 3cpq s ILE 64 Cb -0.11 -3.20 -0.01 0.00 0.01 0.00 0.00 42.46 39.15 3cpq s ILE 64 CO 0.86 0.31 1.24 -2.16 0.00 0.00 0.00 174.94 175.19 3cpq s PRO 65 N 1.62 2.67 -0.12 2.79 0.04 -1.26 -4.42 135.00 136.33 3cpq s PRO 65 Ca 0.06 1.90 0.01 0.00 0.04 0.00 0.00 61.00 63.01 3cpq s PRO 65 Cb -0.15 -1.88 0.02 0.00 0.04 0.00 0.00 34.50 32.53 3cpq s PRO 65 CO 0.06 -1.46 -0.12 0.08 0.04 0.00 0.00 177.00 175.60 3cpq s VAL 66 N -1.59 1.32 -0.23 -0.36 1.01 -1.26 -1.05 120.40 118.24 3cpq s VAL 66 Ca 0.79 -0.50 -0.08 0.00 0.00 0.00 0.00 61.98 62.19 3cpq s VAL 66 Cb -0.33 -1.26 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 3cpq s VAL 66 CO 0.38 0.41 0.09 -0.47 0.00 0.00 0.00 175.10 175.51 3cpq s TYR 67 N 1.38 3.17 -0.37 5.22 5.04 0.16 -4.96 117.35 126.98 3cpq s TYR 67 Ca 0.01 -0.14 -0.19 0.00 -2.44 0.00 0.00 57.07 54.30 3cpq s TYR 67 Cb -0.13 -2.20 0.01 0.00 0.35 0.00 0.00 41.96 39.98 3cpq s TYR 67 CO -0.06 -0.13 0.57 -1.14 -1.34 0.00 0.00 175.55 173.45 3cpq s GLN 68 N 1.17 3.54 0.61 4.97 2.00 -1.26 -1.24 119.66 129.45 3cpq s GLN 68 Ca 0.05 -0.17 -0.04 0.00 -2.00 0.00 0.00 55.36 53.20 3cpq s GLN 68 Cb -0.14 -3.85 0.03 0.00 0.80 0.00 0.00 33.01 29.85 3cpq s GLN 68 CO 0.04 -0.76 0.89 -1.58 -0.50 0.00 0.00 175.29 173.38 3cpq s HIS 69 N 2.57 3.02 -0.07 1.67 5.65 0.44 -4.94 115.29 123.62 3cpq s HIS 69 Ca 0.21 0.37 0.17 0.00 0.25 0.00 0.00 55.06 56.05 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 0.15 -1.02 0.27 0.36 -0.65 0.00 0.00 174.74 173.85 3cpq n LYS 70 N -2.61 0.81 -1.81 2.88 2.85 -1.26 -3.25 118.16 115.77 3cpq n LYS 70 Ca 0.06 -0.11 -0.33 0.00 -1.05 0.00 0.00 58.31 56.89 3cpq n LYS 70 Cb 0.59 -1.43 0.04 0.00 -0.65 0.00 0.00 35.03 33.58 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 -2.94 3.46 0.82 0.58 -4.36 -1.26 -4.11 121.20 113.38 3cpq s ILE 71 Ca -0.07 0.66 -0.11 0.00 -0.26 0.00 0.00 60.65 60.87 3cpq s ILE 71 Cb 0.09 -3.19 0.08 0.00 1.25 0.00 0.00 42.46 40.69 3cpq s ILE 71 CO 0.72 -0.43 1.09 0.42 0.24 0.00 0.00 174.94 176.98 3cpq s THR 72 N -2.43 3.02 0.26 8.37 -4.23 -1.26 0.37 115.64 119.75 3cpq s THR 72 Ca 0.65 0.33 -0.02 0.00 -1.18 0.00 0.00 61.69 61.47 3cpq s THR 72 Cb -0.19 -2.96 0.26 0.00 1.34 0.00 0.00 72.50 70.95 3cpq s THR 72 CO 0.41 -0.43 1.86 0.28 -0.54 0.00 0.00 174.62 176.20 3cpq h SER 73 N -1.22 0.95 -0.08 3.99 0.02 -1.91 0.29 113.55 115.60 3cpq h SER 73 Ca -0.47 0.02 -0.13 0.00 -0.84 0.00 0.00 61.79 60.37 3cpq h SER 73 Cb 1.27 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.62 3cpq h SER 73 CO 0.57 0.58 -0.39 0.25 -1.14 0.00 0.00 176.83 176.70 3cpq h LEU 74 N 1.07 0.63 -0.40 5.07 5.85 -1.88 -0.15 115.31 125.51 3cpq h LEU 74 Ca 0.44 -0.28 -0.06 0.00 0.84 0.00 0.00 57.88 58.81 3cpq h LEU 74 Cb 0.25 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 3cpq h LEU 74 CO -0.20 0.96 0.01 -0.33 -0.34 0.00 0.00 178.44 178.53 3cpq h GLU 75 N 0.49 0.71 -0.81 1.25 5.08 -1.57 -2.10 114.58 117.64 3cpq h GLU 75 Ca 0.04 -0.22 -0.04 0.00 -1.00 0.00 0.00 59.36 58.15 3cpq h GLU 75 Cb 0.90 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 30.05 3cpq h GLU 75 CO 0.08 0.79 0.36 1.25 -1.00 0.00 0.00 179.01 180.49 3cpq h LEU 76 N 0.54 1.08 -0.59 1.33 5.85 -0.28 -0.71 115.31 122.52 3cpq h LEU 76 Ca 0.11 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.72 3cpq h LEU 76 Cb 0.47 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 41.18 3cpq h LEU 76 CO 0.02 0.93 0.36 1.23 -0.34 0.00 0.00 178.44 180.63 3cpq h GLY 77 N 1.17 0.84 1.25 3.75 0.00 -0.97 -1.39 103.07 107.72 3cpq h GLY 77 Ca 0.27 -0.27 -0.05 0.00 0.00 0.00 0.00 47.33 47.29 3cpq h GLY 77 CO -0.03 0.23 0.19 0.00 0.00 0.00 0.00 176.54 176.93 3cpq h ALA 78 N 1.26 1.17 -0.39 3.60 0.00 -0.69 0.12 119.26 124.33 3cpq h ALA 78 Ca 0.24 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 3cpq h ALA 78 Cb 0.02 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3cpq h ALA 78 CO -0.10 0.58 0.20 0.28 0.00 0.00 0.00 179.25 180.21 3cpq h VAL 79 N 0.91 1.13 -0.00 0.00 2.07 -0.36 0.28 116.25 120.28 3cpq h VAL 79 Ca 0.20 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.39 3cpq h VAL 79 Cb 0.26 0.61 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 3cpq h VAL 79 CO -0.01 0.14 -0.00 0.00 0.02 0.00 0.00 177.57 177.72 3cpq n GLY 81 N 1.05 0.43 3.52 0.00 0.00 0.09 -4.95 105.19 105.33 3cpq n GLY 81 Ca 0.22 -0.99 -0.30 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.29 1.99 0.00 1.61 -0.14 0.33 -4.98 119.74 116.26 3cpq s LYS 82 Ca 0.00 -1.07 0.29 0.00 -1.36 0.00 0.00 55.97 53.83 3cpq s LYS 82 Cb 0.00 -2.21 1.24 0.00 -1.68 0.00 0.00 37.83 35.18 3cpq s LYS 82 CO 0.00 0.51 1.85 -0.35 -0.76 0.00 0.00 175.35 176.60 3cpq n PRO 83 N 0.93 1.30 -4.23 -1.68 -0.04 -1.26 -2.88 135.00 127.14 3cpq n PRO 83 Ca -0.15 -0.60 -0.23 0.00 -0.04 0.00 0.00 63.50 62.49 3cpq n PRO 83 Cb 0.52 -1.49 -0.06 0.00 -0.04 0.00 0.00 33.50 32.44 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 -2.11 2.86 0.40 0.54 -0.12 -1.26 -5.00 117.98 113.29 3cpq s PHE 84 Ca 0.38 -0.18 -0.25 0.00 -0.05 0.00 0.00 56.93 56.83 3cpq s PHE 84 Cb 0.21 -1.27 -0.08 0.00 -0.63 0.00 0.00 43.02 41.24 3cpq s PHE 84 CO 0.38 0.58 1.16 -2.14 -0.05 0.00 0.00 175.22 175.15 3cpq s PRO 85 N -3.74 4.04 -0.25 1.99 0.02 -1.26 -4.23 135.00 131.57 3cpq s PRO 85 Ca 0.32 1.80 -0.02 0.00 0.02 0.00 0.00 61.00 63.11 3cpq s PRO 85 Cb -0.07 -2.64 0.08 0.00 0.02 0.00 0.00 34.50 31.89 3cpq s PRO 85 CO 0.22 -0.32 0.08 0.08 -0.33 0.00 0.00 177.00 176.73 3cpq s VAL 86 N -1.45 0.49 -0.28 3.83 1.01 -0.21 -4.88 120.40 118.91 3cpq s VAL 86 Ca 0.58 -0.88 0.18 0.00 0.00 0.00 0.00 61.98 61.86 3cpq s VAL 86 Cb -0.30 -1.23 0.18 0.00 0.00 0.00 0.00 36.38 35.04 3cpq s VAL 86 CO 0.37 -0.49 1.52 0.00 0.00 0.00 0.00 175.10 176.49 3cpq h ALA 87 N 8.23 0.81 -2.21 5.51 0.00 -1.93 -3.40 119.26 126.28 3cpq h ALA 87 Ca -0.16 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.42 3cpq h ALA 87 Cb 1.06 -0.05 -0.19 0.00 0.00 0.00 0.00 17.79 18.62 3cpq h ALA 87 CO 0.40 0.36 0.07 0.00 0.00 0.00 0.00 179.25 180.08 3cpq s ALA 88 N -3.07 -1.49 0.05 0.00 0.00 -1.26 -0.67 121.76 115.32 3cpq s ALA 88 Ca 0.05 0.98 -0.04 0.00 0.00 0.00 0.00 51.96 52.95 3cpq s ALA 88 Cb 0.06 0.10 -0.02 0.00 0.00 0.00 0.00 23.12 23.26 3cpq s ALA 88 CO 0.71 -0.38 0.06 -0.48 0.00 0.00 0.00 175.76 175.68 3cpq s LEU 89 N -1.38 1.99 -0.10 0.00 0.05 -0.52 -0.51 118.68 118.21 3cpq s LEU 89 Ca -0.10 -0.69 0.01 0.00 0.05 0.00 0.00 54.13 53.39 3cpq s LEU 89 Cb -0.01 0.50 0.02 0.00 -2.05 0.00 0.00 46.19 44.65 3cpq s LEU 89 CO 0.06 -0.55 -0.10 -0.22 -0.55 0.00 0.00 176.35 174.99 3cpq s LEU 90 N -2.42 1.41 -0.38 1.48 2.96 0.72 -1.89 118.68 120.56 3cpq s LEU 90 Ca -0.01 -0.32 -0.27 0.00 -0.22 0.00 0.00 54.13 53.32 3cpq s LEU 90 Cb 0.02 -0.87 0.02 0.00 0.50 0.00 0.00 46.19 45.86 3cpq s LEU 90 CO -0.07 -0.06 0.98 -0.69 -1.32 0.00 0.00 176.35 175.20 3cpq s VAL 91 N 1.30 4.51 -0.08 1.68 1.01 -0.03 0.01 120.40 128.80 3cpq s VAL 91 Ca -0.02 1.26 -0.03 0.00 0.00 0.00 0.00 61.98 63.19 3cpq s VAL 91 Cb -0.14 -4.39 -0.26 0.00 0.00 0.00 0.00 36.38 31.59 3cpq s VAL 91 CO -0.04 -0.61 0.54 -0.07 0.00 0.00 0.00 175.10 174.92 3cpq h LEU 92 N 10.26 0.36 -7.27 3.92 3.38 -1.00 0.13 115.31 125.08 3cpq h LEU 92 Ca -0.23 -0.71 -0.25 0.00 0.09 0.00 0.00 57.88 56.79 3cpq h LEU 92 Cb 1.07 -0.12 -0.33 0.00 0.09 0.00 0.00 40.66 41.37 3cpq h LEU 92 CO 1.01 1.62 -0.57 -0.62 0.09 0.00 0.00 178.44 179.97 3cpq s ASP 93 N -6.88 0.37 0.07 -0.43 2.15 -0.74 -4.61 116.67 106.60 3cpq s ASP 93 Ca -0.16 0.45 0.16 0.00 0.43 0.00 0.00 52.55 53.43 3cpq s ASP 93 Cb 0.07 0.44 0.67 0.00 -0.30 0.00 0.00 42.92 43.79 3cpq s ASP 93 CO 0.80 -0.22 1.49 -1.84 -0.17 0.00 0.00 175.17 175.23 3cpq n GLU 94 N 5.07 0.05 0.00 4.34 0.00 -1.26 -1.05 120.64 127.78 3cpq n GLU 94 Ca -0.10 0.33 0.00 0.00 0.00 0.00 0.00 57.16 57.39 3cpq n GLU 94 Cb 0.50 -1.61 0.00 0.00 0.00 0.00 0.00 31.44 30.34 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 -0.19 3.73 1.08 -1.84 0.00 -1.26 -1.11 105.19 105.60 3cpq n GLY 95 Ca 0.03 -0.04 0.11 0.00 0.00 0.00 0.00 46.02 46.12 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 3.17 -4.83 0.99 4.77 -1.26 -4.93 117.00 114.91 3cpq n LEU 96 Ca 0.00 -1.48 -0.33 0.00 -0.03 0.00 0.00 56.01 54.18 3cpq n LEU 96 Cb 0.00 -0.31 -0.04 0.00 -2.33 0.00 0.00 43.42 40.74 3cpq n LEU 96 CO 0.00 0.74 0.68 -0.55 -1.33 0.00 0.00 177.39 176.93 3cpq s SER 97 N -1.26 6.56 -0.20 -1.43 0.15 -0.27 -4.96 113.70 112.29 3cpq s SER 97 Ca 0.39 1.66 0.16 0.00 0.70 0.00 0.00 55.95 58.86 3cpq s SER 97 Cb 0.22 -2.52 0.66 0.00 -1.71 0.00 0.00 66.02 62.66 3cpq s SER 97 CO 0.29 -0.63 1.57 -0.46 1.20 0.00 0.00 173.24 175.21 3cpq n ASN 98 N -1.39 4.69 -0.32 5.45 6.94 -1.26 -4.66 115.26 124.72 3cpq n ASN 98 Ca 0.07 -2.93 0.11 0.00 -0.02 0.00 0.00 54.58 51.81 3cpq n ASN 98 Cb 0.54 -0.60 0.29 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 2.84 0.63 -0.60 1.53 6.09 -1.91 -0.33 117.51 125.75 3cpq h ILE 99 Ca 0.00 -0.20 0.03 0.00 -1.37 0.00 0.00 64.86 63.31 3cpq h ILE 99 Cb 1.66 -0.01 -0.04 0.00 0.47 0.00 0.00 36.82 38.90 3cpq h ILE 99 CO 0.33 0.11 0.37 0.24 -3.07 0.00 0.00 178.15 176.13 3cpq h MET 100 N 0.59 0.70 -0.42 2.19 2.86 -1.97 -0.80 114.93 118.08 3cpq h MET 100 Ca 0.54 -0.04 -0.10 0.00 -2.06 0.00 0.00 59.70 58.04 3cpq h MET 100 Cb 0.89 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 32.38 3cpq h MET 100 CO -0.43 0.46 -0.13 0.93 1.06 0.00 0.00 176.91 178.81 3cpq h GLU 101 N 0.72 0.82 -0.14 1.72 3.07 -1.48 -2.33 114.58 116.96 3cpq h GLU 101 Ca 0.24 -0.33 0.00 0.00 -0.50 0.00 0.00 59.36 58.78 3cpq h GLU 101 Cb 0.03 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 27.89 3cpq h GLU 101 CO -0.10 0.96 0.09 -0.07 -1.40 0.00 0.00 179.01 178.48 3cpq h LEU 102 N 0.64 0.17 -1.14 1.33 3.38 -0.86 -2.63 115.31 116.19 3cpq h LEU 102 Ca 0.10 -0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.09 3cpq h LEU 102 Cb 0.67 -0.04 -0.05 0.00 0.09 0.00 0.00 40.66 41.32 3cpq h LEU 102 CO 0.05 0.15 0.59 0.58 0.09 0.00 0.00 178.44 179.89 3cpq h VAL 103 N 0.17 1.13 -0.07 1.22 2.07 -1.12 0.62 116.25 120.28 3cpq h VAL 103 Ca 0.05 -0.37 0.02 0.00 0.82 0.00 0.00 66.70 67.22 3cpq h VAL 103 Cb 0.01 -0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 29.72 3cpq h VAL 103 CO -0.01 0.20 0.38 -0.08 0.02 0.00 0.00 177.57 178.08 3cpq h GLU 104 N 1.09 0.00 0.00 1.57 4.81 -1.03 -3.51 114.58 117.50 3cpq h GLU 104 Ca 0.36 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.59 3cpq h GLU 104 Cb 0.07 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.45 3cpq h GLU 104 CO -0.12 0.00 0.00 1.63 -0.73 0.00 0.00 179.01 179.79