#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kxg s PRO 2 N 0.00 3.93 0.00 1.61 0.04 -1.26 -5.07 135.00 134.25 2kxg s PRO 2 Ca 0.00 1.39 0.00 0.00 0.04 0.00 0.00 61.00 62.43 2kxg s PRO 2 Cb 0.00 -2.23 0.00 0.00 0.04 0.00 0.00 34.50 32.31 2kxg s PRO 2 CO 0.00 -0.32 0.00 0.41 0.04 0.00 0.00 177.00 177.13 2kxg n GLY 3 N -0.10 6.20 1.98 0.56 0.00 -1.26 -5.17 105.19 107.39 2kxg n GLY 3 Ca 0.08 -1.65 -0.14 0.00 0.00 0.00 0.00 46.02 44.30 2kxg n GLY 3 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2kxg n PRO 4 N 0.00 -0.51 -0.03 1.61 -0.05 -1.26 -5.07 135.00 129.69 2kxg n PRO 4 Ca 0.00 -1.11 -0.02 0.00 -0.05 0.00 0.00 63.50 62.32 2kxg n PRO 4 Cb 0.00 -0.64 -0.01 0.00 -0.05 0.00 0.00 33.50 32.80 2kxg n PRO 4 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 2kxg n ALA 5 N -3.36 0.22 -2.93 0.55 0.00 -1.26 -4.88 120.51 108.85 2kxg n ALA 5 Ca -0.11 -0.31 -0.13 0.00 0.00 0.00 0.00 53.44 52.90 2kxg n ALA 5 Cb 0.30 0.01 0.03 0.00 0.00 0.00 0.00 19.45 19.78 2kxg n ALA 5 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 2kxg n ILE 6 N -3.22 0.09 -0.02 0.00 5.41 -1.26 -4.95 119.36 115.41 2kxg n ILE 6 Ca -0.04 -3.24 -0.04 0.00 1.00 0.00 0.00 62.75 60.43 2kxg n ILE 6 Cb 0.13 0.47 -0.02 0.00 -0.71 0.00 0.00 39.64 39.52 2kxg n ILE 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2kxg n GLY 7 N 0.16 -0.07 3.37 7.39 0.00 -1.26 -5.06 105.19 109.73 2kxg n GLY 7 Ca 0.15 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 2kxg n GLY 7 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kxg s GLU 8 N -2.08 2.24 -0.04 1.61 2.02 -1.26 -5.13 118.70 116.05 2kxg s GLU 8 Ca -0.06 -0.85 0.05 0.00 0.02 0.00 0.00 54.97 54.13 2kxg s GLU 8 Cb 0.02 -2.16 -0.01 0.00 0.10 0.00 0.00 34.13 32.08 2kxg s GLU 8 CO 0.09 0.58 -0.19 0.08 0.02 0.00 0.00 175.26 175.83 2kxg s VAL 9 N -0.67 1.60 0.15 2.63 1.01 -1.26 -5.00 120.40 118.86 2kxg s VAL 9 Ca 0.11 -0.82 -0.00 0.00 0.00 0.00 0.00 61.98 61.26 2kxg s VAL 9 Cb -0.10 -1.36 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 2kxg s VAL 9 CO -0.00 0.45 0.06 0.27 0.00 0.00 0.00 175.10 175.88 2kxg s ILE 10 N -0.11 0.22 -5.00 2.22 -4.36 -1.26 -5.15 121.20 107.77 2kxg s ILE 10 Ca -0.02 -1.94 0.00 0.00 -0.26 0.00 0.00 60.65 58.44 2kxg s ILE 10 Cb -0.11 -2.14 0.00 0.00 1.25 0.00 0.00 42.46 41.46 2kxg s ILE 10 CO 0.02 -0.39 0.00 0.61 0.24 0.00 0.00 174.94 175.41 2kxg n GLY 11 N -0.16 0.67 3.63 6.27 0.00 -1.26 -4.77 105.19 109.57 2kxg n GLY 11 Ca -0.05 -1.87 -0.25 0.00 0.00 0.00 0.00 46.02 43.85 2kxg n GLY 11 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2kxg s ILE 12 N -1.45 3.44 0.51 -0.61 -0.00 -0.65 -4.92 121.20 117.52 2kxg s ILE 12 Ca 0.00 -1.71 -0.18 0.00 -0.00 0.00 0.00 60.65 58.75 2kxg s ILE 12 Cb 0.00 -2.77 -0.07 0.00 -0.00 0.00 0.00 42.46 39.61 2kxg s ILE 12 CO 0.00 -0.23 1.02 -0.55 -0.00 0.00 0.00 174.94 175.18 2kxg s SER 13 N -3.24 6.34 0.51 4.36 0.15 -1.26 -4.22 113.70 116.34 2kxg s SER 13 Ca 0.28 1.79 0.21 0.00 0.70 0.00 0.00 55.95 58.94 2kxg s SER 13 Cb -0.08 -2.54 1.34 0.00 -1.71 0.00 0.00 66.02 63.03 2kxg s SER 13 CO 0.18 -0.78 2.10 1.62 1.20 0.00 0.00 173.24 177.56 2kxg h VAL 14 N 1.18 0.83 -1.05 4.45 3.04 -1.96 -2.46 116.25 120.29 2kxg h VAL 14 Ca -0.48 -0.36 0.29 0.00 -1.01 0.00 0.00 66.70 65.13 2kxg h VAL 14 Cb 1.21 1.21 -0.12 0.00 -2.01 0.00 0.00 31.29 31.58 2kxg h VAL 14 CO 0.59 0.10 0.64 -1.13 -1.01 0.00 0.00 177.57 176.76 2kxg h ASN 15 N 0.00 0.52 -1.88 3.17 -0.73 -2.00 -3.38 115.58 111.27 2kxg h ASN 15 Ca -0.00 0.13 -0.60 0.00 1.87 0.00 0.00 56.30 57.70 2kxg h ASN 15 Cb 0.20 0.06 0.00 0.00 0.27 0.00 0.00 38.32 38.86 2kxg h ASN 15 CO 0.01 0.01 1.35 -0.67 -0.37 0.00 0.00 177.43 177.76 2kxg n ASP 16 N -4.82 3.25 -0.01 1.15 -0.08 -0.93 -4.85 116.55 110.25 2kxg n ASP 16 Ca 0.29 0.54 0.16 0.00 -1.51 0.00 0.00 54.79 54.26 2kxg n ASP 16 Cb 0.92 -1.45 0.61 0.00 2.34 0.00 0.00 41.12 43.53 2kxg n ASP 16 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 2kxg h PRO 17 N 12.49 0.17 -0.03 -0.67 0.13 -1.91 -1.47 132.00 140.71 2kxg h PRO 17 Ca -0.42 -0.01 -0.13 0.00 -0.87 0.00 0.00 66.00 64.57 2kxg h PRO 17 Cb 1.26 -0.04 0.01 0.00 0.13 0.00 0.00 31.00 32.36 2kxg h PRO 17 CO 0.97 0.11 -0.50 0.00 -0.23 0.00 0.00 178.00 178.35 2kxg h ARG 18 N 0.17 0.39 -0.70 0.86 2.47 -1.92 -1.96 114.38 113.69 2kxg h ARG 18 Ca 0.24 -0.38 -0.00 0.00 -1.26 0.00 0.00 59.98 58.58 2kxg h ARG 18 Cb 0.74 0.10 -0.03 0.00 -1.65 0.00 0.00 29.97 29.12 2kxg h ARG 18 CO -0.04 1.04 0.42 0.28 0.56 0.00 0.00 179.97 182.23 2kxg h VAL 19 N -0.11 1.20 -0.14 2.04 2.07 -1.75 0.60 116.25 120.15 2kxg h VAL 19 Ca -0.05 -0.45 -0.19 0.00 0.82 0.00 0.00 66.70 66.82 2kxg h VAL 19 Cb 1.19 0.23 -0.00 0.00 -1.52 0.00 0.00 31.29 31.19 2kxg h VAL 19 CO 0.10 0.21 -0.68 0.07 0.02 0.00 0.00 177.57 177.29 2kxg h LYS 20 N 0.96 0.59 0.16 1.57 5.09 -1.36 -1.15 116.57 122.43 2kxg h LYS 20 Ca 0.25 -0.44 -0.31 0.00 0.09 0.00 0.00 60.65 60.24 2kxg h LYS 20 Cb -0.03 0.08 0.03 0.00 0.10 0.00 0.00 32.23 32.41 2kxg h LYS 20 CO -0.05 1.06 -1.31 1.05 -2.09 0.00 0.00 179.45 178.12 2kxg h GLU 21 N 0.42 0.57 -0.04 0.07 4.11 -1.13 -2.42 114.58 116.16 2kxg h GLU 21 Ca -0.02 -0.82 -0.16 0.00 0.07 0.00 0.00 59.36 58.43 2kxg h GLU 21 Cb 1.27 0.28 -0.01 0.00 0.50 0.00 0.00 28.75 30.79 2kxg h GLU 21 CO 0.13 1.38 -0.68 0.82 0.07 0.00 0.00 179.01 180.73 2kxg h ILE 22 N 0.22 1.43 -0.07 -1.06 2.04 0.13 -2.48 117.51 117.72 2kxg h ILE 22 Ca -0.20 -2.20 -0.03 0.00 1.00 0.00 0.00 64.86 63.43 2kxg h ILE 22 Cb 1.99 2.16 -0.00 0.00 -0.74 0.00 0.00 36.82 40.23 2kxg h ILE 22 CO 0.25 0.64 -0.06 0.00 0.00 0.00 0.00 178.15 178.97 2kxg h ALA 23 N 1.17 0.11 -0.49 1.87 0.00 -1.28 -2.03 119.26 118.62 2kxg h ALA 23 Ca -0.02 -0.28 0.10 0.00 0.00 0.00 0.00 54.91 54.72 2kxg h ALA 23 Cb 1.22 -0.02 -0.09 0.00 0.00 0.00 0.00 17.79 18.89 2kxg h ALA 23 CO 0.10 -0.09 -0.10 1.05 0.00 0.00 0.00 179.25 180.21 2kxg h GLU 24 N -0.24 0.02 -0.83 0.00 4.11 -1.42 0.22 114.58 116.44 2kxg h GLU 24 Ca 0.01 -0.00 0.05 0.00 0.07 0.00 0.00 59.36 59.49 2kxg h GLU 24 Cb 0.56 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.76 2kxg h GLU 24 CO 0.02 0.01 0.55 0.35 0.07 0.00 0.00 179.01 180.01 2kxg h PHE 25 N 0.02 0.98 -0.97 2.06 3.04 -1.40 -1.46 116.94 119.21 2kxg h PHE 25 Ca 0.24 0.02 0.10 0.00 3.98 0.00 0.00 57.97 62.31 2kxg h PHE 25 Cb 0.36 -0.32 -0.07 0.00 2.56 0.00 0.00 35.95 38.47 2kxg h PHE 25 CO -0.39 0.55 0.62 0.00 -2.02 0.00 0.00 178.31 177.06 2kxg h ALA 26 N 1.53 1.54 -0.02 2.41 0.00 0.19 0.27 119.26 125.17 2kxg h ALA 26 Ca 0.34 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.20 2kxg h ALA 26 Cb 0.10 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.67 2kxg h ALA 26 CO -0.11 0.25 -0.19 1.25 0.00 0.00 0.00 179.25 180.45 2kxg h LEU 27 N 0.99 0.20 -1.60 0.00 5.85 -0.75 -3.28 115.31 116.74 2kxg h LEU 27 Ca 0.46 -0.71 0.00 0.00 0.84 0.00 0.00 57.88 58.46 2kxg h LEU 27 Cb 0.40 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.37 2kxg h LEU 27 CO -0.21 0.88 0.00 0.07 -0.34 0.00 0.00 178.44 178.84 2kxg h LYS 28 N -0.46 0.00 0.01 1.25 2.10 -1.05 -2.73 116.57 115.69 2kxg h LYS 28 Ca -0.02 0.00 -0.20 0.00 -2.00 0.00 0.00 60.65 58.43 2kxg h LYS 28 Cb 0.90 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.20 2kxg h LYS 28 CO 0.04 0.00 -0.93 0.37 -2.00 0.00 0.00 179.45 176.93 2kxg h GLN 29 N 0.00 0.06 0.00 0.07 -0.00 -1.01 -3.43 115.11 110.81 2kxg h GLN 29 Ca 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 58.65 58.56 2kxg h GLN 29 Cb 0.33 0.03 0.00 0.00 0.00 0.00 0.00 27.48 27.83 2kxg h GLN 29 CO 0.00 0.94 0.00 1.58 0.00 0.00 0.00 178.83 181.35 2kxg n HIS 30 N -3.51 0.00 -2.68 3.99 -0.00 -1.03 -4.87 115.22 107.11 2kxg n HIS 30 Ca -0.02 0.00 -0.16 0.00 0.46 0.00 0.00 57.72 58.00 2kxg n HIS 30 Cb 0.86 0.00 0.02 0.00 -0.12 0.00 0.00 29.99 30.75 2kxg n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2kxg n ALA 31 N -3.00 -0.64 0.10 1.57 0.00 -1.26 -4.92 120.51 112.36 2kxg n ALA 31 Ca 0.00 0.19 -0.20 0.00 0.00 0.00 0.00 53.44 53.42 2kxg n ALA 31 Cb 0.00 -2.67 -0.13 0.00 0.00 0.00 0.00 19.45 16.65 2kxg n ALA 31 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 2kxg h GLU 32 N -0.78 0.52 -0.09 0.00 4.57 -1.96 -3.33 114.58 113.51 2kxg h GLU 32 Ca -0.38 -0.74 0.00 0.00 -1.18 0.00 0.00 59.36 57.07 2kxg h GLU 32 Cb 1.26 0.25 0.00 0.00 -0.16 0.00 0.00 28.75 30.11 2kxg h GLU 32 CO 0.41 1.33 0.00 0.00 -1.18 0.00 0.00 179.01 179.57 2kxg n GLN 33 N -3.72 2.95 -2.10 1.92 10.64 -1.26 -5.06 117.38 120.74 2kxg n GLN 33 Ca -0.12 -1.65 -0.02 0.00 -1.83 0.00 0.00 57.00 53.38 2kxg n GLN 33 Cb 1.00 -1.07 -0.02 0.00 -0.86 0.00 0.00 30.24 29.29 2kxg n GLN 33 CO 0.00 0.00 0.00 -1.71 -1.83 0.00 0.00 177.06 173.52 2kxg n ASN 34 N -0.26 -2.71 -3.98 2.61 2.85 -1.25 -5.10 115.26 107.42 2kxg n ASN 34 Ca 0.03 0.74 -0.11 0.00 -0.11 0.00 0.00 54.58 55.12 2kxg n ASN 34 Cb 0.30 -3.29 -0.12 0.00 1.24 0.00 0.00 39.78 37.91 2kxg n ASN 34 CO 0.00 0.00 0.00 -1.48 -2.11 0.00 0.00 177.26 173.67 2kxg s LEU 35 N -0.56 2.17 -0.16 1.20 0.05 -1.26 -4.97 118.68 115.15 2kxg s LEU 35 Ca -0.09 -0.37 0.00 0.00 0.05 0.00 0.00 54.13 53.72 2kxg s LEU 35 Cb 0.01 -0.03 -0.00 0.00 -2.05 0.00 0.00 46.19 44.11 2kxg s LEU 35 CO 0.42 -0.17 -0.15 -0.63 -0.55 0.00 0.00 176.35 175.27 2kxg s ILE 36 N -0.99 2.67 -0.33 1.48 1.01 -0.91 -4.81 121.20 119.31 2kxg s ILE 36 Ca -0.09 -0.76 -0.21 0.00 0.00 0.00 0.00 60.65 59.59 2kxg s ILE 36 Cb -0.07 -2.13 -0.00 0.00 0.01 0.00 0.00 42.46 40.26 2kxg s ILE 36 CO -0.00 0.51 0.66 -0.22 0.00 0.00 0.00 174.94 175.88 2kxg s LEU 37 N 0.89 4.19 0.44 2.97 2.96 -1.26 0.13 118.68 128.99 2kxg s LEU 37 Ca -0.04 0.31 0.18 0.00 -0.22 0.00 0.00 54.13 54.36 2kxg s LEU 37 Cb -0.15 -2.84 1.01 0.00 0.50 0.00 0.00 46.19 44.72 2kxg s LEU 37 CO -0.01 -0.56 1.94 0.00 -1.32 0.00 0.00 176.35 176.40 2kxg h ALA 38 N 8.34 1.43 0.00 5.97 0.00 0.04 -3.47 119.26 131.57 2kxg h ALA 38 Ca -0.26 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.43 2kxg h ALA 38 Cb 1.11 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.86 2kxg h ALA 38 CO 0.83 0.30 0.00 0.41 0.00 0.00 0.00 179.25 180.79 2kxg n GLY 39 N -0.66 0.72 3.74 0.00 0.00 -1.04 -5.01 105.19 102.94 2kxg n GLY 39 Ca -0.02 -1.15 -0.40 0.00 0.00 0.00 0.00 46.02 44.45 2kxg n GLY 39 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2kxg s VAL 40 N -2.00 4.17 -0.02 1.61 1.01 -1.26 -1.44 120.40 122.47 2kxg s VAL 40 Ca 0.00 2.01 -0.05 0.00 0.00 0.00 0.00 61.98 63.94 2kxg s VAL 40 Cb 0.00 -4.28 -0.02 0.00 0.00 0.00 0.00 36.38 32.08 2kxg s VAL 40 CO 0.00 0.41 -0.10 -0.67 0.00 0.00 0.00 175.10 174.74 2kxg n ASP 41 N 2.00 0.91 -4.00 3.32 -0.08 -1.03 -4.86 116.55 112.82 2kxg n ASP 41 Ca -0.00 0.14 -0.09 0.00 -1.51 0.00 0.00 54.79 53.33 2kxg n ASP 41 Cb 0.48 -0.41 -0.08 0.00 2.34 0.00 0.00 41.12 43.44 2kxg n ASP 41 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2kxg s ALA 42 N -2.45 0.20 0.32 -1.67 0.00 -0.50 -4.97 121.76 112.69 2kxg s ALA 42 Ca -0.08 -1.00 -0.19 0.00 0.00 0.00 0.00 51.96 50.69 2kxg s ALA 42 Cb 0.01 0.74 0.05 0.00 0.00 0.00 0.00 23.12 23.92 2kxg s ALA 42 CO 0.12 -0.56 0.81 0.20 0.00 0.00 0.00 175.76 176.33 2kxg s GLY 43 N -2.96 0.15 0.05 0.00 0.00 -1.26 -0.18 107.32 103.12 2kxg s GLY 43 Ca 0.16 -0.50 -0.13 0.00 0.00 0.00 0.00 44.72 44.24 2kxg s GLY 43 CO -0.03 0.05 0.28 1.20 0.00 0.00 0.00 173.10 174.61 2kxg s GLN 44 N -2.88 0.81 -0.05 2.90 -1.52 0.51 -1.64 119.66 117.80 2kxg s GLN 44 Ca 0.14 -0.57 -0.01 0.00 -1.95 0.00 0.00 55.36 52.98 2kxg s GLN 44 Cb -0.05 0.35 0.03 0.00 -0.22 0.00 0.00 33.01 33.12 2kxg s GLN 44 CO 0.09 -0.26 0.01 0.42 -0.25 0.00 0.00 175.29 175.30 2kxg s ILE 45 N -2.72 0.21 -0.26 1.08 1.09 -1.26 -0.61 121.20 118.73 2kxg s ILE 45 Ca -0.04 0.18 -0.06 0.00 -1.10 0.00 0.00 60.65 59.63 2kxg s ILE 45 Cb -0.00 -0.37 -0.01 0.00 -1.06 0.00 0.00 42.46 41.02 2kxg s ILE 45 CO -0.04 0.21 0.05 -0.63 -0.10 0.00 0.00 174.94 174.42 2kxg s ILE 46 N 1.74 4.00 0.13 2.92 1.01 -0.33 -5.01 121.20 125.65 2kxg s ILE 46 Ca 0.01 -0.40 0.01 0.00 0.00 0.00 0.00 60.65 60.26 2kxg s ILE 46 Cb -0.13 -2.92 -0.04 0.00 0.01 0.00 0.00 42.46 39.38 2kxg s ILE 46 CO -0.04 0.28 -0.00 -1.59 0.00 0.00 0.00 174.94 173.59 2kxg s LYS 47 N 1.55 0.92 0.02 2.79 0.00 -1.26 -2.51 119.74 121.25 2kxg s LYS 47 Ca 0.05 -1.42 0.00 0.00 0.00 0.00 0.00 55.97 54.60 2kxg s LYS 47 Cb -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 37.83 37.64 2kxg s LYS 47 CO 0.02 -0.14 0.00 0.41 0.00 0.00 0.00 175.35 175.64 2kxg n GLY 48 N -0.10 -0.21 3.07 0.59 0.00 -1.26 -5.06 105.19 102.22 2kxg n GLY 48 Ca -0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.61 2kxg n GLY 48 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 2kxg s ILE 49 N -1.07 2.12 -0.36 -0.61 1.10 -1.26 -5.10 121.20 116.02 2kxg s ILE 49 Ca 0.00 -1.49 -0.23 0.00 -0.51 0.00 0.00 60.65 58.42 2kxg s ILE 49 Cb 0.00 -2.18 0.01 0.00 0.15 0.00 0.00 42.46 40.44 2kxg s ILE 49 CO 0.00 0.07 0.77 -2.16 -2.11 0.00 0.00 174.94 171.52 2kxg s PRO 50 N 1.15 3.78 -0.14 3.50 0.04 -1.26 -4.83 135.00 137.24 2kxg s PRO 50 Ca -0.06 0.33 0.16 0.00 0.04 0.00 0.00 61.00 61.47 2kxg s PRO 50 Cb -0.19 -3.80 0.31 0.00 0.04 0.00 0.00 34.50 30.87 2kxg s PRO 50 CO -0.07 -0.82 1.16 0.72 0.04 0.00 0.00 177.00 178.04 2kxg n HIS 51 N 6.36 0.00 -2.44 0.56 8.25 -1.26 -4.92 115.22 121.77 2kxg n HIS 51 Ca 0.03 -1.06 -0.08 0.00 -0.26 0.00 0.00 57.72 56.35 2kxg n HIS 51 Cb 0.48 -0.17 0.01 0.00 1.12 0.00 0.00 29.99 31.43 2kxg n HIS 51 CO 0.00 0.00 0.00 1.87 0.64 0.00 0.00 176.34 178.85 2kxg n TRP 52 N -1.21 -0.63 -1.49 4.41 -0.00 -1.26 -4.85 117.44 112.41 2kxg n TRP 52 Ca 0.15 0.14 0.07 0.00 -0.00 0.00 0.00 57.50 57.87 2kxg n TRP 52 Cb 0.67 -2.24 0.18 0.00 -0.00 0.00 0.00 31.31 29.92 2kxg n TRP 52 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 177.69 177.44 2kxg n ASP 53 N 0.28 1.83 -4.73 5.87 8.00 -1.24 -4.00 116.55 122.55 2kxg n ASP 53 Ca -0.05 -3.54 -0.40 0.00 0.71 0.00 0.00 54.79 51.51 2kxg n ASP 53 Cb 0.55 -0.48 0.02 0.00 -0.02 0.00 0.00 41.12 41.19 2kxg n ASP 53 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 2kxg n ASN 54 N -1.12 2.77 -4.67 -2.24 5.15 -1.26 -4.69 115.26 109.20 2kxg n ASN 54 Ca 0.17 1.06 -0.37 0.00 -0.60 0.00 0.00 54.58 54.84 2kxg n ASN 54 Cb 0.70 -1.55 -0.08 0.00 -0.53 0.00 0.00 39.78 38.31 2kxg n ASN 54 CO 0.00 0.00 0.00 -0.31 1.40 0.00 0.00 177.26 178.35 2kxg s TYR 55 N -1.24 3.37 -0.15 1.20 1.51 -1.05 -2.77 117.35 118.22 2kxg s TYR 55 Ca 0.65 0.50 -0.03 0.00 -1.01 0.00 0.00 57.07 57.17 2kxg s TYR 55 Cb -0.46 -2.43 -0.03 0.00 -0.11 0.00 0.00 41.96 38.94 2kxg s TYR 55 CO 0.55 0.04 -0.04 0.71 -1.11 0.00 0.00 175.55 175.69 2kxg s TYR 56 N 1.14 3.01 -0.19 2.71 1.51 0.81 -1.19 117.35 125.15 2kxg s TYR 56 Ca 0.15 -0.33 0.00 0.00 -1.01 0.00 0.00 57.07 55.89 2kxg s TYR 56 Cb -0.14 -1.95 0.04 0.00 -0.11 0.00 0.00 41.96 39.80 2kxg s TYR 56 CO 0.06 -0.05 -0.07 1.21 -1.11 0.00 0.00 175.55 175.59 2kxg s ASN 57 N 0.37 3.23 0.08 2.29 3.04 0.22 0.32 114.94 124.48 2kxg s ASN 57 Ca -0.05 -0.84 -0.03 0.00 0.04 0.00 0.00 52.86 51.98 2kxg s ASN 57 Cb -0.14 -1.09 -0.03 0.00 -1.54 0.00 0.00 41.25 38.45 2kxg s ASN 57 CO 0.03 -0.17 0.05 -0.76 -3.04 0.00 0.00 177.10 173.21 2kxg s LEU 58 N 1.50 2.04 -0.09 3.21 1.02 -0.96 0.19 118.68 125.59 2kxg s LEU 58 Ca -0.01 -0.94 0.05 0.00 0.02 0.00 0.00 54.13 53.24 2kxg s LEU 58 Cb -0.16 0.47 -0.00 0.00 0.02 0.00 0.00 46.19 46.51 2kxg s LEU 58 CO -0.08 -0.67 -0.24 -0.63 0.02 0.00 0.00 176.35 174.76 2kxg s ILE 59 N -3.93 2.08 0.19 -0.59 -1.09 0.74 -1.71 121.20 116.90 2kxg s ILE 59 Ca 0.10 -1.03 0.01 0.00 -2.23 0.00 0.00 60.65 57.50 2kxg s ILE 59 Cb 0.07 -1.78 -0.05 0.00 -1.58 0.00 0.00 42.46 39.13 2kxg s ILE 59 CO -0.08 0.56 0.03 -0.76 -1.23 0.00 0.00 174.94 173.46 2kxg s LEU 60 N 0.20 1.95 -0.09 2.97 1.02 -0.70 -1.42 118.68 122.61 2kxg s LEU 60 Ca -0.15 -1.23 -0.12 0.00 0.02 0.00 0.00 54.13 52.65 2kxg s LEU 60 Cb -0.17 -0.00 -0.05 0.00 0.02 0.00 0.00 46.19 45.99 2kxg s LEU 60 CO 0.07 -0.62 0.28 -0.44 0.02 0.00 0.00 176.35 175.67 2kxg s SER 61 N -3.20 6.55 -0.08 2.29 0.01 -0.52 -0.91 113.70 117.84 2kxg s SER 61 Ca 0.28 0.65 -0.11 0.00 1.31 0.00 0.00 55.95 58.08 2kxg s SER 61 Cb 0.07 -2.17 0.03 0.00 0.21 0.00 0.00 66.02 64.15 2kxg s SER 61 CO 0.06 0.27 0.28 0.00 0.41 0.00 0.00 173.24 174.26 2kxg s ALA 62 N -0.50 -0.70 0.16 1.44 0.00 -0.40 0.79 121.76 122.56 2kxg s ALA 62 Ca 0.18 0.65 -0.05 0.00 0.00 0.00 0.00 51.96 52.74 2kxg s ALA 62 Cb -0.14 -0.33 -0.02 0.00 0.00 0.00 0.00 23.12 22.63 2kxg s ALA 62 CO 0.07 -0.17 0.19 -1.59 0.00 0.00 0.00 175.76 174.26 2kxg s LYS 63 N -0.24 1.09 0.00 0.00 0.00 0.34 -1.91 119.74 119.03 2kxg s LYS 63 Ca -0.04 -1.33 0.17 0.00 0.00 0.00 0.00 55.97 54.78 2kxg s LYS 63 Cb -0.03 0.32 0.04 0.00 0.00 0.00 0.00 37.83 38.16 2kxg s LYS 63 CO 0.01 -0.37 0.95 0.72 0.00 0.00 0.00 175.35 176.67 2kxg n HIS 64 N -0.18 0.00 -3.76 1.78 8.25 -1.26 -2.14 115.22 117.90 2kxg n HIS 64 Ca -0.05 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.28 2kxg n HIS 64 Cb 0.63 0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.65 2kxg n HIS 64 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 2kxg s SER 65 N -1.83 -0.25 0.40 0.41 0.15 -1.26 -4.98 113.70 106.34 2kxg s SER 65 Ca 0.16 0.32 0.14 0.00 0.70 0.00 0.00 55.95 57.28 2kxg s SER 65 Cb 0.14 0.46 0.85 0.00 -1.71 0.00 0.00 66.02 65.77 2kxg s SER 65 CO 0.36 -0.31 1.89 1.55 1.20 0.00 0.00 173.24 177.93 2kxg h PRO 66 N 4.58 0.00 -0.66 5.44 0.13 -1.98 -2.59 132.00 136.91 2kxg h PRO 66 Ca -0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 2kxg h PRO 66 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2kxg h PRO 66 CO 0.36 0.30 0.00 0.72 -0.23 0.00 0.00 178.00 179.14 2kxg n HIS 67 N -4.14 1.42 -4.56 1.56 8.25 -1.26 -4.96 115.22 111.53 2kxg n HIS 67 Ca -0.02 -0.57 -0.26 0.00 -0.26 0.00 0.00 57.72 56.61 2kxg n HIS 67 Cb 0.35 -0.23 -0.11 0.00 1.12 0.00 0.00 29.99 31.12 2kxg n HIS 67 CO 0.00 0.00 0.00 -1.21 0.64 0.00 0.00 176.34 175.77 2kxg s GLU 68 N -1.79 1.84 0.79 -0.41 2.02 -0.98 -5.14 118.70 115.03 2kxg s GLU 68 Ca 0.49 -1.99 -0.11 0.00 0.02 0.00 0.00 54.97 53.39 2kxg s GLU 68 Cb 0.31 -1.59 0.07 0.00 0.10 0.00 0.00 34.13 33.02 2kxg s GLU 68 CO 0.24 0.04 1.09 -0.06 0.02 0.00 0.00 175.26 176.60 2kxg s PHE 69 N -2.72 2.51 -0.07 1.61 0.40 -1.26 -4.83 117.98 113.63 2kxg s PHE 69 Ca 0.33 1.53 0.04 0.00 -0.60 0.00 0.00 56.93 58.23 2kxg s PHE 69 Cb 0.06 -3.07 -0.02 0.00 0.51 0.00 0.00 43.02 40.50 2kxg s PHE 69 CO 0.17 -1.90 -0.19 -1.12 0.70 0.00 0.00 175.22 172.88 2kxg s SER 70 N -3.37 3.62 0.34 1.36 0.01 -1.26 -4.59 113.70 109.81 2kxg s SER 70 Ca 0.62 -0.36 0.08 0.00 1.31 0.00 0.00 55.95 57.60 2kxg s SER 70 Cb -0.17 -1.01 -0.04 0.00 0.21 0.00 0.00 66.02 65.00 2kxg s SER 70 CO 0.56 0.26 0.14 -0.54 0.41 0.00 0.00 173.24 174.07 2kxg s LYS 71 N -0.25 2.34 0.32 12.44 -0.14 -0.80 -4.82 119.74 128.83 2kxg s LYS 71 Ca 0.00 -1.58 -0.09 0.00 -1.36 0.00 0.00 55.97 52.94 2kxg s LYS 71 Cb -0.13 -2.15 -0.06 0.00 -1.68 0.00 0.00 37.83 33.81 2kxg s LYS 71 CO 0.03 0.10 0.65 -0.06 -0.76 0.00 0.00 175.35 175.31 2kxg s PHE 72 N -2.44 3.45 0.00 3.18 0.08 -1.26 -1.28 117.98 119.72 2kxg s PHE 72 Ca 0.38 0.90 0.00 0.00 0.12 0.00 0.00 56.93 58.33 2kxg s PHE 72 Cb -0.02 -2.30 -0.00 0.00 -0.57 0.00 0.00 43.02 40.12 2kxg s PHE 72 CO 0.22 0.09 -0.01 0.71 -0.10 0.00 0.00 175.22 176.13 2kxg s TYR 73 N -2.11 0.13 -0.23 0.36 1.51 -0.08 0.67 117.35 117.58 2kxg s TYR 73 Ca 0.48 -0.12 -0.04 0.00 -1.01 0.00 0.00 57.07 56.38 2kxg s TYR 73 Cb -0.11 -0.08 -0.00 0.00 -0.11 0.00 0.00 41.96 41.66 2kxg s TYR 73 CO 0.27 -0.04 -0.03 1.21 -1.11 0.00 0.00 175.55 175.85 2kxg s ASN 74 N -0.34 4.41 0.08 2.29 2.47 0.21 -1.72 114.94 122.34 2kxg s ASN 74 Ca -0.03 -0.49 0.05 0.00 0.42 0.00 0.00 52.86 52.81 2kxg s ASN 74 Cb -0.02 -1.75 -0.03 0.00 -1.45 0.00 0.00 41.25 38.00 2kxg s ASN 74 CO -0.00 -0.05 -0.14 0.68 -3.72 0.00 0.00 177.10 173.87 2kxg s VAL 75 N 1.46 1.12 -0.24 -5.21 -7.23 -0.69 -0.83 120.40 108.79 2kxg s VAL 75 Ca 0.05 -1.38 -0.05 0.00 -1.81 0.00 0.00 61.98 58.79 2kxg s VAL 75 Cb -0.15 -1.15 -0.00 0.00 0.56 0.00 0.00 36.38 35.64 2kxg s VAL 75 CO -0.03 -0.28 -0.01 -0.69 -0.31 0.00 0.00 175.10 173.79 2kxg s VAL 76 N -1.47 3.53 0.04 1.32 1.01 0.03 -2.27 120.40 122.59 2kxg s VAL 76 Ca -0.00 -0.54 0.08 0.00 0.00 0.00 0.00 61.98 61.51 2kxg s VAL 76 Cb -0.09 -2.67 -0.03 0.00 0.00 0.00 0.00 36.38 33.59 2kxg s VAL 76 CO 0.02 0.33 -0.21 0.68 0.00 0.00 0.00 175.10 175.93 2kxg s VAL 77 N 1.48 2.59 -0.13 2.92 -7.23 0.15 0.25 120.40 120.43 2kxg s VAL 77 Ca 0.05 -1.22 0.03 0.00 -1.81 0.00 0.00 61.98 59.02 2kxg s VAL 77 Cb -0.15 -2.06 0.01 0.00 0.56 0.00 0.00 36.38 34.74 2kxg s VAL 77 CO -0.02 0.37 -0.22 -0.22 -0.31 0.00 0.00 175.10 174.70 2kxg s LEU 78 N -1.32 2.08 -0.25 1.32 2.96 0.17 -0.14 118.68 123.50 2kxg s LEU 78 Ca 0.13 -0.59 -0.20 0.00 -0.22 0.00 0.00 54.13 53.26 2kxg s LEU 78 Cb -0.10 -1.42 -0.02 0.00 0.50 0.00 0.00 46.19 45.15 2kxg s LEU 78 CO 0.04 0.09 0.61 -0.70 -1.32 0.00 0.00 176.35 175.07 2kxg s GLU 79 N 0.77 4.11 -0.05 1.98 2.12 -1.11 -0.58 118.70 125.93 2kxg s GLU 79 Ca -0.08 0.52 0.04 0.00 0.36 0.00 0.00 54.97 55.80 2kxg s GLU 79 Cb -0.16 -3.65 -0.00 0.00 0.26 0.00 0.00 34.13 30.58 2kxg s GLU 79 CO -0.01 -0.40 -0.17 0.21 -0.54 0.00 0.00 175.26 174.36 2kxg s LYS 80 N 2.46 1.89 -0.07 4.30 2.20 -0.90 -3.73 119.74 125.89 2kxg s LYS 80 Ca 0.25 -0.60 -0.03 0.00 -0.36 0.00 0.00 55.97 55.23 2kxg s LYS 80 Cb -0.16 -1.60 -0.26 0.00 -1.51 0.00 0.00 37.83 34.30 2kxg s LYS 80 CO 0.09 0.20 0.55 0.00 -0.36 0.00 0.00 175.35 175.83 2kxg h ALA 81 N 6.41 0.44 -0.67 3.13 0.00 -1.80 -2.37 119.26 124.41 2kxg h ALA 81 Ca -0.31 -1.33 -0.03 0.00 0.00 0.00 0.00 54.91 53.24 2kxg h ALA 81 Cb 1.18 0.56 -0.03 0.00 0.00 0.00 0.00 17.79 19.50 2kxg h ALA 81 CO 0.48 1.30 0.30 1.03 0.00 0.00 0.00 179.25 182.36 2kxg h SER 82 N 0.06 0.88 1.41 0.00 0.87 -1.93 -1.18 113.55 113.67 2kxg h SER 82 Ca -0.35 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.10 2kxg h SER 82 Cb 2.04 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 63.77 2kxg h SER 82 CO 0.11 0.77 0.00 -0.78 -0.53 0.00 0.00 176.83 176.40 2kxg h ASP 83 N 0.96 0.00 -1.36 6.23 3.58 -2.00 -3.47 116.42 120.37 2kxg h ASP 83 Ca 0.23 0.00 -0.16 0.00 0.42 0.00 0.00 57.03 57.52 2kxg h ASP 83 Cb 0.14 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.19 2kxg h ASP 83 CO -0.03 0.00 -0.21 -3.20 -2.88 0.00 0.00 179.24 172.92 2kxg n ASN 84 N -2.42 -2.97 0.00 2.28 2.85 -0.45 -4.96 115.26 109.58 2kxg n ASN 84 Ca 0.05 -0.03 0.00 0.00 -0.11 0.00 0.00 54.58 54.48 2kxg n ASN 84 Cb 0.41 -2.18 0.00 0.00 1.24 0.00 0.00 39.78 39.24 2kxg n ASN 84 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 2kxg n SER 85 N 0.39 0.00 -4.98 1.20 2.88 -0.90 -5.04 113.62 107.18 2kxg n SER 85 Ca -0.08 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.25 2kxg n SER 85 Cb 0.57 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 64.05 2kxg n SER 85 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2kxg s LEU 86 N 0.00 3.39 -0.12 2.46 2.01 -1.26 -2.12 118.68 123.03 2kxg s LEU 86 Ca 0.00 -0.03 -0.10 0.00 0.01 0.00 0.00 54.13 54.01 2kxg s LEU 86 Cb 0.00 -2.88 0.03 0.00 0.01 0.00 0.00 46.19 43.36 2kxg s LEU 86 CO 0.00 -1.02 0.31 -0.75 1.01 0.00 0.00 176.35 175.91 2kxg s LYS 87 N -4.67 0.35 -0.43 1.70 2.20 0.25 -4.87 119.74 114.28 2kxg s LYS 87 Ca 0.55 0.48 -0.17 0.00 -0.36 0.00 0.00 55.97 56.47 2kxg s LYS 87 Cb -0.10 0.13 0.03 0.00 -1.51 0.00 0.00 37.83 36.37 2kxg s LYS 87 CO 0.37 -0.07 0.42 -1.17 -0.36 0.00 0.00 175.35 174.55 2kxg s LEU 88 N 0.39 4.98 -0.07 5.43 1.98 -1.26 0.42 118.68 130.55 2kxg s LEU 88 Ca -0.02 -0.79 -0.20 0.00 -2.89 0.00 0.00 54.13 50.23 2kxg s LEU 88 Cb -0.04 -2.33 -0.15 0.00 0.66 0.00 0.00 46.19 44.33 2kxg s LEU 88 CO -0.02 -0.58 0.77 0.58 -1.89 0.00 0.00 176.35 175.21 2kxg h VAL 89 N 5.72 0.89 -3.39 1.68 2.07 -0.54 -3.48 116.25 119.20 2kxg h VAL 89 Ca -0.27 -1.28 -0.16 0.00 0.82 0.00 0.00 66.70 65.81 2kxg h VAL 89 Cb 1.11 1.55 -0.23 0.00 -1.52 0.00 0.00 31.29 32.20 2kxg h VAL 89 CO 0.80 0.25 -0.48 0.00 0.02 0.00 0.00 177.57 178.16 2kxg s ALA 90 N -3.38 -0.40 -0.17 1.67 0.00 -0.90 -4.97 121.76 113.61 2kxg s ALA 90 Ca -0.12 0.17 0.00 0.00 0.00 0.00 0.00 51.96 52.01 2kxg s ALA 90 Cb -0.00 -0.07 0.03 0.00 0.00 0.00 0.00 23.12 23.09 2kxg s ALA 90 CO 0.46 -0.16 -0.11 0.12 0.00 0.00 0.00 175.76 176.06 2kxg s PHE 91 N -0.75 2.16 0.02 0.00 2.19 -1.26 -0.79 117.98 119.55 2kxg s PHE 91 Ca -0.08 -1.31 0.03 0.00 0.33 0.00 0.00 56.93 55.90 2kxg s PHE 91 Cb -0.05 -1.56 -0.02 0.00 -1.31 0.00 0.00 43.02 40.09 2kxg s PHE 91 CO 0.01 -0.68 -0.10 0.08 1.83 0.00 0.00 175.22 176.36 2kxg s VAL 92 N 1.48 0.81 0.08 3.12 1.01 -0.01 -5.01 120.40 121.89 2kxg s VAL 92 Ca 0.02 -0.77 -0.22 0.00 0.00 0.00 0.00 61.98 61.02 2kxg s VAL 92 Cb -0.14 -0.75 -0.07 0.00 0.00 0.00 0.00 36.38 35.43 2kxg s VAL 92 CO -0.09 -0.01 0.65 -2.16 0.00 0.00 0.00 175.10 173.48 2kxg s PRO 93 N -0.87 4.35 -0.48 2.72 0.04 -1.26 0.66 135.00 140.16 2kxg s PRO 93 Ca -0.00 0.88 0.02 0.00 0.04 0.00 0.00 61.00 61.94 2kxg s PRO 93 Cb -0.06 -3.28 0.58 0.00 0.04 0.00 0.00 34.50 31.78 2kxg s PRO 93 CO 0.00 0.54 1.91 1.28 0.04 0.00 0.00 177.00 180.77 2kxg n LEU 94 N 1.99 6.80 0.00 -3.56 7.99 0.21 -4.72 117.00 125.70 2kxg n LEU 94 Ca -0.08 -3.66 0.00 0.00 -0.01 0.00 0.00 56.01 52.26 2kxg n LEU 94 Cb 0.50 -0.86 0.00 0.00 -0.11 0.00 0.00 43.42 42.95 2kxg n LEU 94 CO 0.43 1.13 0.00 2.22 -1.51 0.00 0.00 177.39 179.66