#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 1.15 0.00 1.61 0.02 -1.26 -4.98 135.00 131.54 2kxg s PRO 2 Ca 0.00 0.80 0.00 0.00 0.02 0.00 0.00 61.00 61.82 2kxg s PRO 2 Cb 0.00 -1.80 0.00 0.00 0.02 0.00 0.00 34.50 32.72 2kxg s PRO 2 CO 0.00 -2.31 0.00 0.41 -0.33 0.00 0.00 177.00 174.77 2kxg n GLY 3 N -1.09 -0.05 3.89 0.52 0.00 -1.26 -5.17 105.19 102.04 2kxg n GLY 3 Ca 0.07 -0.13 -0.29 0.00 0.00 0.00 0.00 46.02 45.66 2kxg n GLY 3 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2kxg s PRO 4 N 0.00 3.52 -0.02 1.61 0.04 -1.26 -5.02 135.00 133.87 2kxg s PRO 4 Ca 0.00 0.48 0.16 0.00 0.04 0.00 0.00 61.00 61.68 2kxg s PRO 4 Cb 0.00 -2.21 0.27 0.00 0.04 0.00 0.00 34.50 32.61 2kxg s PRO 4 CO 0.00 -0.45 1.11 0.00 0.04 0.00 0.00 177.00 177.71 2kxg n ALA 5 N -2.55 2.30 0.00 8.56 0.00 -1.26 -4.89 120.51 122.67 2kxg n ALA 5 Ca 0.04 -1.94 0.00 0.00 0.00 0.00 0.00 53.44 51.54 2kxg n ALA 5 Cb 0.55 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 19.38 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 0.16 0.00 -3.90 0.00 5.41 -1.26 -5.14 119.36 114.63 2kxg n ILE 6 Ca 0.05 0.00 -0.10 0.00 1.00 0.00 0.00 62.75 63.70 2kxg n ILE 6 Cb 0.95 -0.54 -0.10 0.00 -0.71 0.00 0.00 39.64 39.24 2kxg n ILE 6 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 2kxg s GLY 7 N -4.87 0.11 -0.09 7.39 0.00 -1.26 -5.16 107.32 103.44 2kxg s GLY 7 Ca 0.00 -0.32 -0.06 0.00 0.00 0.00 0.00 44.72 44.34 2kxg s GLY 7 CO 0.00 -0.45 0.22 -0.54 0.00 0.00 0.00 173.10 172.34 2kxg s GLU 8 N -1.72 0.21 -0.01 2.90 2.02 -1.26 -4.83 118.70 116.01 2kxg s GLU 8 Ca -0.12 0.42 0.02 0.00 0.02 0.00 0.00 54.97 55.31 2kxg s GLU 8 Cb -0.06 -0.03 -0.03 0.00 0.10 0.00 0.00 34.13 34.10 2kxg s GLU 8 CO -0.00 -0.11 -0.04 0.08 0.02 0.00 0.00 175.26 175.20 2kxg s VAL 9 N 0.81 3.86 0.30 2.63 1.01 -1.26 -5.13 120.40 122.62 2kxg s VAL 9 Ca -0.06 -0.65 0.10 0.00 0.00 0.00 0.00 61.98 61.38 2kxg s VAL 9 Cb -0.07 -2.68 -0.05 0.00 0.00 0.00 0.00 36.38 33.58 2kxg s VAL 9 CO -0.05 0.42 -0.09 0.27 0.00 0.00 0.00 175.10 175.65 2kxg s ILE 10 N -1.00 2.65 0.00 2.22 -4.36 -1.26 -5.16 121.20 114.29 2kxg s ILE 10 Ca 0.17 -2.18 0.00 0.00 -0.26 0.00 0.00 60.65 58.38 2kxg s ILE 10 Cb -0.11 -2.58 0.00 0.00 1.25 0.00 0.00 42.46 41.02 2kxg s ILE 10 CO 0.07 -0.31 0.00 0.61 0.24 0.00 0.00 174.94 175.55 2kxg n GLY 11 N -0.78 0.93 3.93 6.27 0.00 -1.26 -5.03 105.19 109.25 2kxg n GLY 11 Ca -0.05 -1.84 -0.22 0.00 0.00 0.00 0.00 46.02 43.91 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 1.27 5.08 0.50 -0.61 -0.00 -0.73 -4.89 121.20 121.83 2kxg s ILE 12 Ca 0.00 -1.05 -0.18 0.00 -0.00 0.00 0.00 60.65 59.43 2kxg s ILE 12 Cb 0.00 -3.74 -0.08 0.00 -0.00 0.00 0.00 42.46 38.63 2kxg s ILE 12 CO 0.00 -0.31 0.99 -0.44 -0.00 0.00 0.00 174.94 175.18 2kxg s SER 13 N -3.86 6.61 0.52 4.36 0.01 -1.26 -4.12 113.70 115.96 2kxg s SER 13 Ca 0.34 1.63 0.29 0.00 1.31 0.00 0.00 55.95 59.52 2kxg s SER 13 Cb -0.09 -2.52 1.38 0.00 0.21 0.00 0.00 66.02 65.00 2kxg s SER 13 CO 0.28 -0.59 2.02 1.62 0.41 0.00 0.00 173.24 176.97 2kxg h VAL 14 N 1.12 0.42 -0.76 3.43 3.04 -1.95 -2.31 116.25 119.24 2kxg h VAL 14 Ca -0.47 -0.64 0.18 0.00 -1.01 0.00 0.00 66.70 64.76 2kxg h VAL 14 Cb 1.19 1.45 -0.04 0.00 -2.01 0.00 0.00 31.29 31.88 2kxg h VAL 14 CO 0.61 0.12 0.52 -1.13 -1.01 0.00 0.00 177.57 176.68 2kxg h ASN 15 N 0.00 0.22 -1.86 3.17 -0.73 -2.01 -3.40 115.58 110.98 2kxg h ASN 15 Ca -0.00 0.02 -0.60 0.00 1.87 0.00 0.00 56.30 57.58 2kxg h ASN 15 Cb 0.45 -0.03 0.00 0.00 0.27 0.00 0.00 38.32 39.01 2kxg h ASN 15 CO 0.02 0.10 1.39 -0.67 -0.37 0.00 0.00 177.43 177.90 2kxg n ASP 16 N -4.42 3.18 0.27 1.15 -0.08 -0.87 -4.85 116.55 110.93 2kxg n ASP 16 Ca 0.15 0.45 0.14 0.00 -1.51 0.00 0.00 54.79 54.01 2kxg n ASP 16 Cb 0.67 -1.47 0.84 0.00 2.34 0.00 0.00 41.12 43.50 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 13.12 0.00 0.10 -0.67 0.13 -1.90 -1.37 132.00 141.40 2kxg h PRO 17 Ca -0.40 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.54 2kxg h PRO 17 Cb 1.26 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.41 2kxg h PRO 17 CO 0.97 0.00 -0.78 0.00 -0.23 0.00 0.00 178.00 177.95 2kxg h ARG 18 N 0.00 0.35 -0.66 0.86 -0.00 -1.93 -2.95 114.38 110.05 2kxg h ARG 18 Ca 0.01 -0.52 -0.08 0.00 -0.50 0.00 0.00 59.98 58.90 2kxg h ARG 18 Cb 0.07 0.18 -0.03 0.00 0.00 0.00 0.00 29.97 30.19 2kxg h ARG 18 CO -0.00 1.21 0.10 0.28 0.00 0.00 0.00 179.97 181.56 2kxg h VAL 19 N -0.25 1.26 -0.32 2.04 2.07 -1.81 -0.62 116.25 118.62 2kxg h VAL 19 Ca -0.13 -1.04 -0.14 0.00 0.82 0.00 0.00 66.70 66.21 2kxg h VAL 19 Cb 1.57 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 31.98 2kxg h VAL 19 CO 0.15 0.39 -0.37 0.07 0.02 0.00 0.00 177.57 177.83 2kxg h LYS 20 N 1.02 0.76 -0.03 1.57 5.09 -1.37 0.13 116.57 123.73 2kxg h LYS 20 Ca 0.20 -0.38 -0.23 0.00 0.09 0.00 0.00 60.65 60.33 2kxg h LYS 20 Cb 0.45 0.00 0.01 0.00 0.10 0.00 0.00 32.23 32.79 2kxg h LYS 20 CO 0.01 1.00 -0.92 1.05 -2.09 0.00 0.00 179.45 178.51 2kxg h GLU 21 N 0.63 0.53 -0.04 0.07 4.11 -1.42 -2.28 114.58 116.18 2kxg h GLU 21 Ca 0.06 -0.53 -0.20 0.00 0.07 0.00 0.00 59.36 58.75 2kxg h GLU 21 Cb 0.92 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.31 2kxg h GLU 21 CO 0.08 1.16 -0.82 0.82 0.07 0.00 0.00 179.01 180.33 2kxg h ILE 22 N 0.32 1.40 0.33 -1.06 2.04 -1.09 -2.19 117.51 117.26 2kxg h ILE 22 Ca -0.08 -2.30 -0.02 0.00 1.00 0.00 0.00 64.86 63.46 2kxg h ILE 22 Cb 1.55 2.26 0.00 0.00 -0.74 0.00 0.00 36.82 39.89 2kxg h ILE 22 CO 0.17 0.69 -0.16 0.00 0.00 0.00 0.00 178.15 178.85 2kxg h ALA 23 N 0.87 -0.45 -0.71 1.87 0.00 -0.77 -1.64 119.26 118.42 2kxg h ALA 23 Ca -0.05 -0.18 0.11 0.00 0.00 0.00 0.00 54.91 54.79 2kxg h ALA 23 Cb 1.42 0.17 -0.08 0.00 0.00 0.00 0.00 17.79 19.31 2kxg h ALA 23 CO 0.14 -0.59 0.33 1.05 0.00 0.00 0.00 179.25 180.18 2kxg h GLU 24 N -0.78 0.52 -0.54 0.00 4.11 -1.49 0.13 114.58 116.52 2kxg h GLU 24 Ca -0.05 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 59.36 2kxg h GLU 24 Cb 0.51 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.62 2kxg h GLU 24 CO 0.08 0.34 0.35 0.35 0.07 0.00 0.00 179.01 180.20 2kxg h PHE 25 N 0.53 0.68 -0.34 2.06 3.04 -1.34 -1.85 116.94 119.73 2kxg h PHE 25 Ca 0.36 0.01 0.02 0.00 3.98 0.00 0.00 57.97 62.35 2kxg h PHE 25 Cb 0.44 -0.23 -0.03 0.00 2.56 0.00 0.00 35.95 38.70 2kxg h PHE 25 CO -0.13 0.44 0.18 0.00 -2.02 0.00 0.00 178.31 176.77 2kxg h ALA 26 N 1.65 0.42 -0.35 2.41 0.00 0.25 -0.24 119.26 123.40 2kxg h ALA 26 Ca 0.20 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.04 2kxg h ALA 26 Cb -0.08 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2kxg h ALA 26 CO -0.04 -0.19 -0.05 1.25 0.00 0.00 0.00 179.25 180.22 2kxg h LEU 27 N 0.37 0.66 -1.11 0.00 5.85 -1.05 -2.67 115.31 117.36 2kxg h LEU 27 Ca 0.14 -0.34 0.00 0.00 0.84 0.00 0.00 57.88 58.52 2kxg h LEU 27 Cb 0.04 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 40.89 2kxg h LEU 27 CO -0.09 0.84 0.00 0.07 -0.34 0.00 0.00 178.44 178.92 2kxg h LYS 28 N 0.46 0.00 0.15 1.25 2.10 -1.14 -3.19 116.57 116.20 2kxg h LYS 28 Ca 0.09 0.00 -0.35 0.00 -2.00 0.00 0.00 60.65 58.40 2kxg h LYS 28 Cb 0.53 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.86 2kxg h LYS 28 CO 0.03 0.00 -1.80 0.37 -2.00 0.00 0.00 179.45 176.04 2kxg h GLN 29 N 0.00 0.32 -5.11 0.07 5.75 -0.93 -3.45 115.11 111.75 2kxg h GLN 29 Ca 0.00 -0.54 -0.63 0.00 -0.15 0.00 0.00 58.65 57.33 2kxg h GLN 29 Cb 0.50 0.20 -0.17 0.00 1.07 0.00 0.00 27.48 29.08 2kxg h GLN 29 CO 0.00 1.22 -0.55 -1.58 -2.65 0.00 0.00 178.83 175.27 2kxg s HIS 30 N -2.58 3.24 -0.29 3.99 2.46 -1.02 -4.93 115.29 116.17 2kxg s HIS 30 Ca -0.17 0.04 0.07 0.00 0.47 0.00 0.00 55.06 55.48 2kxg s HIS 30 Cb 0.06 -2.21 0.25 0.00 -0.13 0.00 0.00 32.58 30.55 2kxg s HIS 30 CO 0.83 0.00 1.19 0.00 -2.47 0.00 0.00 174.74 174.29 2kxg n ALA 31 N 4.20 0.30 -0.15 1.58 0.00 -1.26 -4.76 120.51 120.42 2kxg n ALA 31 Ca -0.16 -0.78 -0.04 0.00 0.00 0.00 0.00 53.44 52.46 2kxg n ALA 31 Cb 0.52 -0.87 0.16 0.00 0.00 0.00 0.00 19.45 19.26 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 1.17 0.87 -0.44 0.00 4.81 -1.98 -2.87 114.58 116.15 2kxg h GLU 32 Ca -0.35 -0.20 0.00 0.00 -0.13 0.00 0.00 59.36 58.67 2kxg h GLU 32 Cb 1.23 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.50 2kxg h GLU 32 CO -0.13 0.81 0.00 0.00 -0.73 0.00 0.00 179.01 178.96 2kxg n GLN 33 N -4.25 3.08 -3.09 1.92 10.64 -1.26 -5.03 117.38 119.40 2kxg n GLN 33 Ca 0.04 -2.49 -0.16 0.00 -1.83 0.00 0.00 57.00 52.56 2kxg n GLN 33 Cb 0.26 -1.57 0.02 0.00 -0.86 0.00 0.00 30.24 28.08 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 0.55 -7.00 -4.58 2.61 2.85 -1.09 -5.04 115.26 103.57 2kxg n ASN 34 Ca 0.18 0.45 -0.26 0.00 -0.11 0.00 0.00 54.58 54.85 2kxg n ASN 34 Cb 0.66 -3.67 -0.10 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 -2.17 2.82 -0.12 1.20 0.05 -1.26 -4.96 118.68 114.23 2kxg s LEU 35 Ca 0.22 -1.14 0.02 0.00 0.05 0.00 0.00 54.13 53.28 2kxg s LEU 35 Cb -0.04 -1.11 0.02 0.00 -2.05 0.00 0.00 46.19 43.00 2kxg s LEU 35 CO 0.70 -0.22 -0.17 -0.63 -0.55 0.00 0.00 176.35 175.48 2kxg s ILE 36 N -2.58 1.65 -0.34 1.48 1.01 -0.78 -5.02 121.20 116.62 2kxg s ILE 36 Ca 0.33 -0.72 -0.21 0.00 0.00 0.00 0.00 60.65 60.06 2kxg s ILE 36 Cb 0.02 -1.50 -0.00 0.00 0.01 0.00 0.00 42.46 40.99 2kxg s ILE 36 CO 0.17 0.47 0.65 -0.22 0.00 0.00 0.00 174.94 176.01 2kxg s LEU 37 N 1.04 4.20 0.42 2.97 2.96 -1.26 0.70 118.68 129.72 2kxg s LEU 37 Ca -0.04 0.28 0.16 0.00 -0.22 0.00 0.00 54.13 54.31 2kxg s LEU 37 Cb -0.15 -2.82 0.93 0.00 0.50 0.00 0.00 46.19 44.66 2kxg s LEU 37 CO -0.04 -0.56 1.92 0.00 -1.32 0.00 0.00 176.35 176.35 2kxg h ALA 38 N 8.35 1.46 0.00 5.97 0.00 -0.24 -3.47 119.26 131.32 2kxg h ALA 38 Ca -0.26 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.40 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 0.33 0.00 0.41 0.00 0.00 0.00 179.25 180.82 2kxg n GLY 39 N -0.66 0.60 3.72 0.00 0.00 -1.00 -5.01 105.19 102.84 2kxg n GLY 39 Ca -0.02 -1.15 -0.41 0.00 0.00 0.00 0.00 46.02 44.44 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 4.70 -0.06 1.61 1.01 -1.26 -1.49 120.40 122.91 2kxg s VAL 40 Ca 0.00 1.94 -0.08 0.00 0.00 0.00 0.00 61.98 63.84 2kxg s VAL 40 Cb 0.00 -4.26 -0.03 0.00 0.00 0.00 0.00 36.38 32.09 2kxg s VAL 40 CO 0.00 0.27 -0.16 -0.67 0.00 0.00 0.00 175.10 174.54 2kxg n ASP 41 N 3.23 1.13 -4.20 3.32 -0.08 -1.03 -4.86 116.55 114.06 2kxg n ASP 41 Ca 0.02 0.18 -0.12 0.00 -1.51 0.00 0.00 54.79 53.37 2kxg n ASP 41 Cb 0.50 -0.53 -0.10 0.00 2.34 0.00 0.00 41.12 43.33 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 -2.65 1.14 0.16 -1.67 0.00 0.70 -4.98 121.76 114.46 2kxg s ALA 42 Ca -0.13 -1.51 -0.14 0.00 0.00 0.00 0.00 51.96 50.18 2kxg s ALA 42 Cb 0.02 0.55 0.02 0.00 0.00 0.00 0.00 23.12 23.70 2kxg s ALA 42 CO 0.20 -0.35 0.40 0.20 0.00 0.00 0.00 175.76 176.21 2kxg s GLY 43 N -3.11 0.03 -0.03 0.00 0.00 -1.26 -0.97 107.32 101.98 2kxg s GLY 43 Ca 0.21 -0.39 -0.16 0.00 0.00 0.00 0.00 44.72 44.39 2kxg s GLY 43 CO 0.01 -0.47 0.34 1.20 0.00 0.00 0.00 173.10 174.18 2kxg s GLN 44 N -3.88 0.66 -0.05 2.90 -0.21 0.37 -1.78 119.66 117.67 2kxg s GLN 44 Ca 0.09 -0.07 0.01 0.00 0.02 0.00 0.00 55.36 55.41 2kxg s GLN 44 Cb 0.01 0.30 0.02 0.00 1.00 0.00 0.00 33.01 34.34 2kxg s GLN 44 CO -0.05 -0.18 -0.06 0.42 -2.12 0.00 0.00 175.29 173.31 2kxg s ILE 45 N -1.12 0.63 -0.30 1.08 1.09 -1.26 -0.25 121.20 121.07 2kxg s ILE 45 Ca -0.12 -0.17 -0.07 0.00 -1.10 0.00 0.00 60.65 59.19 2kxg s ILE 45 Cb -0.05 -0.64 0.01 0.00 -1.06 0.00 0.00 42.46 40.72 2kxg s ILE 45 CO 0.04 0.25 0.09 -0.63 -0.10 0.00 0.00 174.94 174.59 2kxg s ILE 46 N 0.92 4.09 0.06 2.92 1.01 0.23 -5.01 121.20 125.41 2kxg s ILE 46 Ca -0.11 -0.64 0.01 0.00 0.00 0.00 0.00 60.65 59.90 2kxg s ILE 46 Cb -0.14 -3.11 -0.03 0.00 0.01 0.00 0.00 42.46 39.19 2kxg s ILE 46 CO 0.00 0.07 -0.05 -1.59 0.00 0.00 0.00 174.94 173.37 2kxg s LYS 47 N 1.52 0.59 0.00 2.79 0.00 -1.26 -2.39 119.74 120.99 2kxg s LYS 47 Ca 0.03 -1.01 0.00 0.00 0.00 0.00 0.00 55.97 54.99 2kxg s LYS 47 Cb -0.17 -0.05 0.00 0.00 0.00 0.00 0.00 37.83 37.61 2kxg s LYS 47 CO 0.03 -0.03 0.00 0.41 0.00 0.00 0.00 175.35 175.76 2kxg n GLY 48 N 0.71 -0.10 3.05 0.59 0.00 -1.26 -5.04 105.19 103.13 2kxg n GLY 48 Ca -0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 2kxg n GLY 48 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kxg s ILE 49 N -0.96 2.09 -0.26 -0.61 -1.09 -1.26 -5.10 121.20 114.01 2kxg s ILE 49 Ca 0.00 -1.65 -0.24 0.00 -2.23 0.00 0.00 60.65 56.53 2kxg s ILE 49 Cb 0.00 -2.25 -0.00 0.00 -1.58 0.00 0.00 42.46 38.62 2kxg s ILE 49 CO 0.00 -0.10 0.80 -2.16 -1.23 0.00 0.00 174.94 172.25 2kxg s PRO 50 N 1.12 4.11 -0.15 2.79 0.04 -1.26 -4.86 135.00 136.80 2kxg s PRO 50 Ca -0.07 0.81 0.16 0.00 0.04 0.00 0.00 61.00 61.94 2kxg s PRO 50 Cb -0.20 -3.67 0.32 0.00 0.04 0.00 0.00 34.50 31.00 2kxg s PRO 50 CO -0.06 -0.56 1.17 1.58 0.04 0.00 0.00 177.00 179.18 2kxg n HIS 51 N 6.04 0.00 -2.06 0.56 -0.00 -1.26 -4.92 115.22 113.58 2kxg n HIS 51 Ca 0.04 -1.12 -0.06 0.00 0.46 0.00 0.00 57.72 57.05 2kxg n HIS 51 Cb 0.48 -0.18 -0.00 0.00 -0.12 0.00 0.00 29.99 30.17 2kxg n HIS 51 CO 0.00 0.00 0.00 1.87 0.46 0.00 0.00 176.34 178.67 2kxg n TRP 52 N -1.27 -0.26 -1.56 1.57 -0.00 -1.26 -4.80 117.44 109.86 2kxg n TRP 52 Ca 0.16 0.00 0.07 0.00 -0.00 0.00 0.00 57.50 57.73 2kxg n TRP 52 Cb 0.66 -1.81 0.17 0.00 -0.00 0.00 0.00 31.31 30.34 2kxg n TRP 52 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 177.69 174.22 2kxg n ASP 53 N 0.89 1.75 -4.52 5.87 2.03 -1.26 -3.29 116.55 118.03 2kxg n ASP 53 Ca -0.07 -3.49 -0.39 0.00 0.52 0.00 0.00 54.79 51.36 2kxg n ASP 53 Cb 0.53 -0.48 0.04 0.00 -0.72 0.00 0.00 41.12 40.49 2kxg n ASP 53 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 2kxg n ASN 54 N -1.02 -0.39 -4.77 1.67 2.85 -1.26 -4.47 115.26 107.88 2kxg n ASN 54 Ca 0.17 0.79 -0.36 0.00 -0.11 0.00 0.00 54.58 55.07 2kxg n ASN 54 Cb 0.72 -1.24 -0.07 0.00 1.24 0.00 0.00 39.78 40.43 2kxg n ASN 54 CO 0.00 0.00 0.00 -0.31 -2.11 0.00 0.00 177.26 174.84 2kxg s TYR 55 N -1.61 3.49 0.03 1.20 1.51 -1.01 -2.07 117.35 118.90 2kxg s TYR 55 Ca 0.70 0.50 0.08 0.00 -1.01 0.00 0.00 57.07 57.33 2kxg s TYR 55 Cb -0.46 -2.18 -0.03 0.00 -0.11 0.00 0.00 41.96 39.18 2kxg s TYR 55 CO 0.53 0.39 -0.21 0.71 -1.11 0.00 0.00 175.55 175.85 2kxg s TYR 56 N 0.02 2.47 -0.12 2.71 1.51 0.12 -0.60 117.35 123.45 2kxg s TYR 56 Ca 0.13 -0.32 -0.04 0.00 -1.01 0.00 0.00 57.07 55.84 2kxg s TYR 56 Cb -0.12 -1.45 0.06 0.00 -0.11 0.00 0.00 41.96 40.34 2kxg s TYR 56 CO 0.02 0.19 0.18 1.21 -1.11 0.00 0.00 175.55 176.04 2kxg s ASN 57 N -1.27 0.97 0.13 2.29 3.04 0.66 -0.05 114.94 120.70 2kxg s ASN 57 Ca 0.13 0.17 -0.04 0.00 0.04 0.00 0.00 52.86 53.15 2kxg s ASN 57 Cb -0.10 0.31 -0.03 0.00 -1.54 0.00 0.00 41.25 39.89 2kxg s ASN 57 CO 0.03 -0.27 0.13 -0.76 -3.04 0.00 0.00 177.10 173.20 2kxg s LEU 58 N 2.30 1.57 -0.09 3.21 1.02 -1.00 0.14 118.68 125.83 2kxg s LEU 58 Ca 0.04 -1.01 0.04 0.00 0.02 0.00 0.00 54.13 53.22 2kxg s LEU 58 Cb -0.13 0.65 -0.00 0.00 0.02 0.00 0.00 46.19 46.73 2kxg s LEU 58 CO -0.08 -0.77 -0.23 -0.63 0.02 0.00 0.00 176.35 174.67 2kxg s ILE 59 N -3.99 2.15 0.23 -0.59 -1.09 -0.14 -1.89 121.20 115.89 2kxg s ILE 59 Ca 0.18 -1.00 0.01 0.00 -2.23 0.00 0.00 60.65 57.61 2kxg s ILE 59 Cb 0.06 -1.82 -0.05 0.00 -1.58 0.00 0.00 42.46 39.07 2kxg s ILE 59 CO -0.02 0.56 0.09 -0.76 -1.23 0.00 0.00 174.94 173.58 2kxg s LEU 60 N 0.21 1.63 -0.14 2.97 1.02 -0.73 -0.22 118.68 123.42 2kxg s LEU 60 Ca -0.14 -1.35 -0.10 0.00 0.02 0.00 0.00 54.13 52.56 2kxg s LEU 60 Cb -0.17 0.07 -0.05 0.00 0.02 0.00 0.00 46.19 46.07 2kxg s LEU 60 CO 0.07 -0.72 0.18 -0.44 0.02 0.00 0.00 176.35 175.46 2kxg s SER 61 N -3.26 6.37 -0.13 2.29 0.01 -0.55 -1.53 113.70 116.90 2kxg s SER 61 Ca 0.36 0.44 -0.18 0.00 1.31 0.00 0.00 55.95 57.87 2kxg s SER 61 Cb 0.07 -2.11 0.05 0.00 0.21 0.00 0.00 66.02 64.24 2kxg s SER 61 CO 0.12 0.28 0.48 0.00 0.41 0.00 0.00 173.24 174.52 2kxg s ALA 62 N -0.33 -1.20 0.12 1.44 0.00 -0.70 0.54 121.76 121.63 2kxg s ALA 62 Ca 0.14 1.16 -0.02 0.00 0.00 0.00 0.00 51.96 53.24 2kxg s ALA 62 Cb -0.12 -0.53 -0.04 0.00 0.00 0.00 0.00 23.12 22.43 2kxg s ALA 62 CO 0.03 -0.25 0.06 -1.59 0.00 0.00 0.00 175.76 174.00 2kxg s LYS 63 N -0.24 0.90 0.00 0.00 0.00 0.22 -2.06 119.74 118.56 2kxg s LYS 63 Ca -0.04 -1.39 0.22 0.00 0.00 0.00 0.00 55.97 54.76 2kxg s LYS 63 Cb -0.03 0.25 -0.03 0.00 0.00 0.00 0.00 37.83 38.02 2kxg s LYS 63 CO 0.03 -0.25 1.06 0.72 0.00 0.00 0.00 175.35 176.90 2kxg n HIS 64 N -0.08 0.00 -3.64 1.78 8.25 -1.26 -1.86 115.22 118.40 2kxg n HIS 64 Ca -0.07 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.24 2kxg n HIS 64 Cb 0.63 -0.02 -0.07 0.00 1.12 0.00 0.00 29.99 31.65 2kxg n HIS 64 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 2kxg s SER 65 N -2.72 -0.46 0.44 0.41 1.04 -1.26 -4.92 113.70 106.23 2kxg s SER 65 Ca 0.14 0.53 0.18 0.00 0.48 0.00 0.00 55.95 57.28 2kxg s SER 65 Cb 0.17 0.54 1.02 0.00 0.10 0.00 0.00 66.02 67.85 2kxg s SER 65 CO 0.70 -0.47 1.94 1.55 0.98 0.00 0.00 173.24 177.93 2kxg h PRO 66 N 3.73 0.00 -0.54 4.02 0.13 -1.98 -2.31 132.00 135.04 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 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 2kxg h PRO 66 CO 0.36 0.24 0.00 0.72 -0.23 0.00 0.00 178.00 179.09 2kxg n HIS 67 N -3.95 0.69 -4.41 1.56 8.25 -1.26 -4.91 115.22 111.19 2kxg n HIS 67 Ca -0.02 -0.28 -0.20 0.00 -0.26 0.00 0.00 57.72 56.96 2kxg n HIS 67 Cb 0.32 -0.13 -0.10 0.00 1.12 0.00 0.00 29.99 31.20 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 -1.66 1.53 0.80 -0.41 2.02 -0.87 -5.15 118.70 114.96 2kxg s GLU 68 Ca 0.24 -1.81 -0.11 0.00 0.02 0.00 0.00 54.97 53.32 2kxg s GLU 68 Cb 0.15 -0.86 0.07 0.00 0.10 0.00 0.00 34.13 33.59 2kxg s GLU 68 CO 0.12 -0.10 1.09 -0.06 0.02 0.00 0.00 175.26 176.34 2kxg s PHE 69 N -3.26 2.50 -0.14 1.61 0.40 -1.26 -4.85 117.98 112.97 2kxg s PHE 69 Ca 0.32 1.51 -0.03 0.00 -0.60 0.00 0.00 56.93 58.13 2kxg s PHE 69 Cb 0.06 -3.08 -0.03 0.00 0.51 0.00 0.00 43.02 40.49 2kxg s PHE 69 CO 0.12 -1.94 -0.05 -1.12 0.70 0.00 0.00 175.22 172.94 2kxg s SER 70 N -3.38 4.72 0.41 1.36 0.01 -1.26 -4.54 113.70 111.03 2kxg s SER 70 Ca 0.62 -0.13 0.07 0.00 1.31 0.00 0.00 55.95 57.82 2kxg s SER 70 Cb -0.17 -1.71 -0.05 0.00 0.21 0.00 0.00 66.02 64.30 2kxg s SER 70 CO 0.56 0.19 0.21 -0.54 0.41 0.00 0.00 173.24 174.07 2kxg s LYS 71 N 0.23 2.27 0.17 12.44 -0.14 -0.88 -4.82 119.74 129.02 2kxg s LYS 71 Ca -0.03 -1.81 -0.14 0.00 -1.36 0.00 0.00 55.97 52.63 2kxg s LYS 71 Cb -0.14 -2.03 -0.07 0.00 -1.68 0.00 0.00 37.83 33.90 2kxg s LYS 71 CO 0.03 -0.13 0.57 -0.06 -0.76 0.00 0.00 175.35 175.00 2kxg s PHE 72 N -2.59 3.58 -0.02 3.18 0.40 -1.26 -1.73 117.98 119.55 2kxg s PHE 72 Ca 0.42 1.08 -0.01 0.00 -0.60 0.00 0.00 56.93 57.82 2kxg s PHE 72 Cb 0.03 -2.39 0.01 0.00 0.51 0.00 0.00 43.02 41.18 2kxg s PHE 72 CO 0.23 0.39 0.04 0.71 0.70 0.00 0.00 175.22 177.29 2kxg s TYR 73 N -1.53 -0.03 -0.28 0.36 1.51 -0.58 0.55 117.35 117.34 2kxg s TYR 73 Ca 0.40 0.13 -0.06 0.00 -1.01 0.00 0.00 57.07 56.53 2kxg s TYR 73 Cb -0.15 -0.05 0.01 0.00 -0.11 0.00 0.00 41.96 41.66 2kxg s TYR 73 CO 0.19 -0.05 0.06 1.21 -1.11 0.00 0.00 175.55 175.86 2kxg s ASN 74 N 0.36 5.00 0.04 2.29 3.04 0.12 -1.77 114.94 124.01 2kxg s ASN 74 Ca -0.03 -0.67 0.08 0.00 0.04 0.00 0.00 52.86 52.28 2kxg s ASN 74 Cb -0.04 -1.85 -0.03 0.00 -1.54 0.00 0.00 41.25 37.79 2kxg s ASN 74 CO -0.01 -0.16 -0.24 0.68 -3.04 0.00 0.00 177.10 174.32 2kxg s VAL 75 N 1.49 1.93 -0.20 -5.21 -7.23 -0.79 -1.37 120.40 109.02 2kxg s VAL 75 Ca 0.03 -1.30 -0.07 0.00 -1.81 0.00 0.00 61.98 58.83 2kxg s VAL 75 Cb -0.17 -1.66 -0.04 0.00 0.56 0.00 0.00 36.38 35.07 2kxg s VAL 75 CO 0.01 0.31 0.06 -0.69 -0.31 0.00 0.00 175.10 174.49 2kxg s VAL 76 N -0.79 4.66 0.06 1.32 1.01 -0.56 -2.37 120.40 123.73 2kxg s VAL 76 Ca 0.10 -0.07 0.07 0.00 0.00 0.00 0.00 61.98 62.08 2kxg s VAL 76 Cb -0.09 -3.12 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 2kxg s VAL 76 CO 0.02 0.42 -0.19 0.68 0.00 0.00 0.00 175.10 176.03 2kxg s VAL 77 N 0.71 1.53 -0.10 2.92 -7.23 0.92 0.20 120.40 119.35 2kxg s VAL 77 Ca 0.03 -1.26 0.04 0.00 -1.81 0.00 0.00 61.98 58.98 2kxg s VAL 77 Cb -0.13 -1.36 0.00 0.00 0.56 0.00 0.00 36.38 35.44 2kxg s VAL 77 CO 0.02 0.06 -0.23 -0.22 -0.31 0.00 0.00 175.10 174.42 2kxg s LEU 78 N -1.40 2.07 -0.08 1.32 2.96 0.82 0.12 118.68 124.48 2kxg s LEU 78 Ca 0.05 -0.55 -0.15 0.00 -0.22 0.00 0.00 54.13 53.26 2kxg s LEU 78 Cb -0.09 -1.39 -0.05 0.00 0.50 0.00 0.00 46.19 45.17 2kxg s LEU 78 CO 0.02 0.15 0.38 -0.70 -1.32 0.00 0.00 176.35 174.89 2kxg s GLU 79 N 0.40 4.09 -0.06 1.98 2.12 -0.88 -0.26 118.70 126.09 2kxg s GLU 79 Ca -0.18 0.32 0.03 0.00 0.36 0.00 0.00 54.97 55.50 2kxg s GLU 79 Cb -0.18 -3.33 0.01 0.00 0.26 0.00 0.00 34.13 30.89 2kxg s GLU 79 CO 0.08 0.44 -0.16 0.21 -0.54 0.00 0.00 175.26 175.30 2kxg s LYS 80 N -0.25 1.95 -0.08 4.30 2.47 -0.87 -4.02 119.74 123.24 2kxg s LYS 80 Ca 0.22 -0.55 -0.01 0.00 -1.56 0.00 0.00 55.97 54.07 2kxg s LYS 80 Cb -0.15 -1.60 -0.26 0.00 -1.46 0.00 0.00 37.83 34.37 2kxg s LYS 80 CO 0.10 0.12 0.54 0.00 0.16 0.00 0.00 175.35 176.26 2kxg h ALA 81 N 6.71 0.50 -0.85 3.13 0.00 -1.80 -2.39 119.26 124.55 2kxg h ALA 81 Ca -0.29 -1.37 0.05 0.00 0.00 0.00 0.00 54.91 53.30 2kxg h ALA 81 Cb 1.19 0.58 -0.06 0.00 0.00 0.00 0.00 17.79 19.50 2kxg h ALA 81 CO 0.47 1.36 0.54 0.77 0.00 0.00 0.00 179.25 182.39 2kxg h SER 82 N 0.05 0.85 0.72 0.00 0.02 -1.94 -1.06 113.55 112.20 2kxg h SER 82 Ca -0.35 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.61 2kxg h SER 82 Cb 2.03 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 64.40 2kxg h SER 82 CO 0.10 0.56 -0.40 -0.67 -1.14 0.00 0.00 176.83 175.28 2kxg n ASP 83 N -4.60 0.45 -3.43 3.07 2.03 -1.26 -4.96 116.55 107.84 2kxg n ASP 83 Ca 0.12 0.02 -0.20 0.00 0.52 0.00 0.00 54.79 55.26 2kxg n ASP 83 Cb 0.15 0.03 0.08 0.00 -0.72 0.00 0.00 41.12 40.66 2kxg n ASP 83 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2kxg n ASN 84 N -1.66 -3.95 -0.91 1.67 4.13 -0.40 -4.97 115.26 109.17 2kxg n ASN 84 Ca 0.05 -0.57 0.00 0.00 1.68 0.00 0.00 54.58 55.74 2kxg n ASN 84 Cb 0.36 -4.97 0.00 0.00 -1.54 0.00 0.00 39.78 33.63 2kxg n ASN 84 CO 0.00 0.00 0.00 -1.54 0.28 0.00 0.00 177.26 176.00 2kxg n SER 85 N -3.00 0.00 -4.90 6.41 3.41 -0.91 -5.04 113.62 109.59 2kxg n SER 85 Ca -0.15 -0.91 -0.21 0.00 -0.26 0.00 0.00 58.87 57.35 2kxg n SER 85 Cb 0.62 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.55 2kxg n SER 85 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2kxg s LEU 86 N 0.00 3.38 -0.08 1.04 2.01 -1.26 -2.06 118.68 121.71 2kxg s LEU 86 Ca 0.00 -0.74 -0.10 0.00 0.01 0.00 0.00 54.13 53.30 2kxg s LEU 86 Cb 0.00 -2.07 0.02 0.00 0.01 0.00 0.00 46.19 44.15 2kxg s LEU 86 CO 0.00 -0.72 0.27 -0.75 1.01 0.00 0.00 176.35 176.16 2kxg s LYS 87 N -4.19 0.40 -0.33 1.70 2.20 0.65 -4.85 119.74 115.32 2kxg s LYS 87 Ca 0.49 0.21 -0.12 0.00 -0.36 0.00 0.00 55.97 56.18 2kxg s LYS 87 Cb -0.04 0.19 -0.02 0.00 -1.51 0.00 0.00 37.83 36.45 2kxg s LYS 87 CO 0.29 -0.07 0.21 -1.17 -0.36 0.00 0.00 175.35 174.25 2kxg s LEU 88 N -0.26 4.38 -0.07 5.43 1.98 -1.26 -0.13 118.68 128.75 2kxg s LEU 88 Ca -0.04 -0.42 -0.23 0.00 -2.89 0.00 0.00 54.13 50.55 2kxg s LEU 88 Cb -0.03 -2.10 -0.19 0.00 0.66 0.00 0.00 46.19 44.53 2kxg s LEU 88 CO 0.01 -0.21 0.90 0.58 -1.89 0.00 0.00 176.35 175.74 2kxg h VAL 89 N 5.52 1.22 -2.28 1.68 2.07 -0.58 -3.47 116.25 120.41 2kxg h VAL 89 Ca -0.32 -1.48 0.04 0.00 0.82 0.00 0.00 66.70 65.76 2kxg h VAL 89 Cb 1.16 2.11 -0.16 0.00 -1.52 0.00 0.00 31.29 32.88 2kxg h VAL 89 CO 0.62 0.34 0.38 0.00 0.02 0.00 0.00 177.57 178.93 2kxg s ALA 90 N -3.35 -1.78 -0.14 1.67 0.00 -0.91 -4.98 121.76 112.28 2kxg s ALA 90 Ca -0.15 1.04 0.02 0.00 0.00 0.00 0.00 51.96 52.88 2kxg s ALA 90 Cb -0.00 0.26 0.01 0.00 0.00 0.00 0.00 23.12 23.39 2kxg s ALA 90 CO 0.56 -0.58 -0.21 0.12 0.00 0.00 0.00 175.76 175.65 2kxg s PHE 91 N -2.58 2.58 -0.02 0.00 2.19 -1.26 -1.50 117.98 117.39 2kxg s PHE 91 Ca -0.00 -1.31 0.03 0.00 0.33 0.00 0.00 56.93 55.98 2kxg s PHE 91 Cb -0.01 -1.77 -0.00 0.00 -1.31 0.00 0.00 43.02 39.94 2kxg s PHE 91 CO -0.05 -0.61 -0.09 0.08 1.83 0.00 0.00 175.22 176.39 2kxg s VAL 92 N 0.87 0.75 0.20 3.12 1.01 -0.47 -5.01 120.40 120.86 2kxg s VAL 92 Ca -0.06 -0.37 -0.30 0.00 0.00 0.00 0.00 61.98 61.25 2kxg s VAL 92 Cb -0.15 -0.65 -0.08 0.00 0.00 0.00 0.00 36.38 35.50 2kxg s VAL 92 CO -0.03 0.23 0.94 -2.16 0.00 0.00 0.00 175.10 174.08 2kxg s PRO 93 N 0.01 4.80 -0.50 2.72 0.04 -1.26 0.11 135.00 140.92 2kxg s PRO 93 Ca -0.00 1.47 0.02 0.00 0.04 0.00 0.00 61.00 62.53 2kxg s PRO 93 Cb -0.06 -3.31 0.45 0.00 0.04 0.00 0.00 34.50 31.62 2kxg s PRO 93 CO 0.00 0.43 1.66 -0.11 0.04 0.00 0.00 177.00 179.02 2kxg n LEU 94 N 1.90 6.48 0.00 -3.56 -0.00 0.19 -4.72 117.00 117.29 2kxg n LEU 94 Ca -0.01 -4.49 0.00 0.00 -0.00 0.00 0.00 56.01 51.51 2kxg n LEU 94 Cb 0.48 -0.70 0.00 0.00 -0.00 0.00 0.00 43.42 43.20 2kxg n LEU 94 CO 0.50 1.75 0.00 2.22 -0.00 0.00 0.00 177.39 181.86