#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 2.40 -0.35 1.61 0.02 -1.26 -5.02 135.00 132.40 2kxg s PRO 2 Ca 0.00 1.56 -0.10 0.00 0.02 0.00 0.00 61.00 62.48 2kxg s PRO 2 Cb 0.00 -1.88 0.01 0.00 0.02 0.00 0.00 34.50 32.65 2kxg s PRO 2 CO 0.00 -1.59 0.18 0.20 -0.33 0.00 0.00 177.00 175.45 2kxg s GLY 3 N -2.35 1.90 0.37 0.52 0.00 -1.26 -5.09 107.32 101.40 2kxg s GLY 3 Ca 0.70 -1.58 -0.12 0.00 0.00 0.00 0.00 44.72 43.73 2kxg s GLY 3 CO 0.44 0.78 0.74 2.56 0.00 0.00 0.00 173.10 177.62 2kxg s PRO 4 N 1.57 3.84 -0.10 2.90 0.05 -1.26 -5.01 135.00 136.99 2kxg s PRO 4 Ca 0.03 0.50 0.15 0.00 0.05 0.00 0.00 61.00 61.73 2kxg s PRO 4 Cb -0.18 -2.42 0.23 0.00 0.05 0.00 0.00 34.50 32.17 2kxg s PRO 4 CO 0.06 0.05 1.11 0.00 0.05 0.00 0.00 177.00 178.27 2kxg n ALA 5 N -0.96 2.20 -0.02 8.56 0.00 -1.26 -4.77 120.51 124.26 2kxg n ALA 5 Ca 0.02 -2.29 -0.04 0.00 0.00 0.00 0.00 53.44 51.14 2kxg n ALA 5 Cb 0.54 -0.38 -0.01 0.00 0.00 0.00 0.00 19.45 19.59 2kxg n ALA 5 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.50 179.01 2kxg n ILE 6 N -1.16 0.21 0.00 0.00 3.06 -1.26 -5.13 119.36 115.08 2kxg n ILE 6 Ca 0.13 -0.06 0.00 0.00 -2.50 0.00 0.00 62.75 60.32 2kxg n ILE 6 Cb 0.63 -1.50 0.00 0.00 0.54 0.00 0.00 39.64 39.31 2kxg n ILE 6 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 2kxg n GLY 7 N 2.79 3.22 3.47 4.50 0.00 -1.26 -5.18 105.19 112.73 2kxg n GLY 7 Ca -0.08 -0.23 -0.22 0.00 0.00 0.00 0.00 46.02 45.49 2kxg n GLY 7 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kxg s GLU 8 N -2.11 1.65 -0.24 1.61 4.04 -1.26 -5.14 118.70 117.25 2kxg s GLU 8 Ca 0.00 -1.88 0.03 0.00 0.04 0.00 0.00 54.97 53.16 2kxg s GLU 8 Cb 0.00 -1.15 0.05 0.00 0.02 0.00 0.00 34.13 33.05 2kxg s GLU 8 CO 0.00 -0.04 -0.13 0.08 -1.84 0.00 0.00 175.26 173.33 2kxg s VAL 9 N -3.04 2.15 0.06 1.83 1.01 -1.26 -5.10 120.40 116.05 2kxg s VAL 9 Ca 0.33 -1.49 -0.05 0.00 0.00 0.00 0.00 61.98 60.77 2kxg s VAL 9 Cb 0.06 -2.19 -0.02 0.00 0.00 0.00 0.00 36.38 34.23 2kxg s VAL 9 CO 0.14 0.09 0.08 0.27 0.00 0.00 0.00 175.10 175.69 2kxg s ILE 10 N 1.14 0.17 0.00 2.22 -5.25 -1.26 -5.15 121.20 113.07 2kxg s ILE 10 Ca -0.06 -1.42 0.00 0.00 -0.99 0.00 0.00 60.65 58.18 2kxg s ILE 10 Cb -0.19 -1.33 0.00 0.00 2.95 0.00 0.00 42.46 43.90 2kxg s ILE 10 CO -0.07 -0.78 0.00 0.61 -1.79 0.00 0.00 174.94 172.91 2kxg n GLY 11 N 0.16 0.42 3.98 6.27 0.00 -1.25 -4.66 105.19 110.11 2kxg n GLY 11 Ca -0.15 -2.31 -0.20 0.00 0.00 0.00 0.00 46.02 43.36 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 -0.89 3.53 0.22 -0.61 -0.00 -0.68 -4.91 121.20 117.85 2kxg s ILE 12 Ca 0.00 -0.82 -0.08 0.00 -0.00 0.00 0.00 60.65 59.75 2kxg s ILE 12 Cb 0.00 -3.25 -0.07 0.00 -0.00 0.00 0.00 42.46 39.15 2kxg s ILE 12 CO 0.00 -0.13 0.51 -0.44 -0.00 0.00 0.00 174.94 174.89 2kxg s SER 13 N -4.27 6.58 0.59 4.36 0.01 -1.26 -4.38 113.70 115.33 2kxg s SER 13 Ca 0.51 0.84 0.37 0.00 1.31 0.00 0.00 55.95 58.97 2kxg s SER 13 Cb -0.10 -2.19 1.78 0.00 0.21 0.00 0.00 66.02 65.72 2kxg s SER 13 CO 0.34 -0.06 2.14 1.62 0.41 0.00 0.00 173.24 177.70 2kxg h VAL 14 N 1.96 0.05 -0.78 3.43 3.04 -1.94 -2.38 116.25 119.63 2kxg h VAL 14 Ca -0.47 -0.33 0.12 0.00 -1.01 0.00 0.00 66.70 65.01 2kxg h VAL 14 Cb 1.17 1.31 -0.05 0.00 -2.01 0.00 0.00 31.29 31.70 2kxg h VAL 14 CO 0.70 0.01 0.51 -1.13 -1.01 0.00 0.00 177.57 176.65 2kxg h ASN 15 N 0.00 0.57 -2.00 3.17 -0.73 -2.01 -3.40 115.58 111.17 2kxg h ASN 15 Ca -0.00 0.02 -0.59 0.00 1.87 0.00 0.00 56.30 57.60 2kxg h ASN 15 Cb 0.31 -0.10 0.01 0.00 0.27 0.00 0.00 38.32 38.81 2kxg h ASN 15 CO 0.00 0.32 1.29 -0.67 -0.37 0.00 0.00 177.43 178.01 2kxg n ASP 16 N -4.51 3.46 0.26 1.15 -0.08 -0.90 -4.86 116.55 111.07 2kxg n ASP 16 Ca 0.14 0.66 0.12 0.00 -1.51 0.00 0.00 54.79 54.19 2kxg n ASP 16 Cb 0.40 -1.46 0.75 0.00 2.34 0.00 0.00 41.12 43.15 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 11.74 0.00 0.15 -0.67 0.13 -1.90 -1.64 132.00 139.80 2kxg h PRO 17 Ca -0.44 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.47 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 0.96 0.00 -0.94 0.00 -0.23 0.00 0.00 178.00 177.79 2kxg h ARG 18 N 0.00 0.37 -0.75 0.86 -0.00 -1.94 -2.47 114.38 110.46 2kxg h ARG 18 Ca 0.02 -0.60 -0.02 0.00 -0.50 0.00 0.00 59.98 58.88 2kxg h ARG 18 Cb 0.08 0.22 -0.03 0.00 0.00 0.00 0.00 29.97 30.23 2kxg h ARG 18 CO -0.00 1.28 0.39 0.28 0.00 0.00 0.00 179.97 181.91 2kxg h VAL 19 N -0.22 1.24 -0.13 2.04 2.07 -1.83 0.16 116.25 119.57 2kxg h VAL 19 Ca -0.16 -0.63 -0.18 0.00 0.82 0.00 0.00 66.70 66.56 2kxg h VAL 19 Cb 1.73 0.27 -0.00 0.00 -1.52 0.00 0.00 31.29 31.76 2kxg h VAL 19 CO 0.18 0.27 -0.65 0.07 0.02 0.00 0.00 177.57 177.45 2kxg h LYS 20 N 1.05 0.52 0.04 1.57 5.09 -1.41 -0.16 116.57 123.28 2kxg h LYS 20 Ca 0.26 -0.38 -0.25 0.00 0.09 0.00 0.00 60.65 60.37 2kxg h LYS 20 Cb 0.08 0.06 0.01 0.00 0.10 0.00 0.00 32.23 32.48 2kxg h LYS 20 CO -0.04 1.00 -1.06 1.05 -2.09 0.00 0.00 179.45 178.31 2kxg h GLU 21 N 0.37 0.47 0.01 0.07 4.11 -1.24 -2.39 114.58 115.98 2kxg h GLU 21 Ca -0.02 -0.56 -0.19 0.00 0.07 0.00 0.00 59.36 58.66 2kxg h GLU 21 Cb 1.22 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 30.63 2kxg h GLU 21 CO 0.12 1.21 -0.88 0.82 0.07 0.00 0.00 179.01 180.35 2kxg h ILE 22 N 0.24 1.52 0.05 -1.06 2.04 -0.72 -2.20 117.51 117.38 2kxg h ILE 22 Ca -0.12 -2.68 -0.00 0.00 1.00 0.00 0.00 64.86 63.06 2kxg h ILE 22 Cb 1.72 2.49 0.00 0.00 -0.74 0.00 0.00 36.82 40.29 2kxg h ILE 22 CO 0.19 0.78 -0.03 0.00 0.00 0.00 0.00 178.15 179.09 2kxg h ALA 23 N 1.01 -0.07 -0.70 1.87 0.00 -1.06 -2.22 119.26 118.08 2kxg h ALA 23 Ca -0.04 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.70 2kxg h ALA 23 Cb 1.51 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 19.28 2kxg h ALA 23 CO 0.13 -0.33 0.43 1.05 0.00 0.00 0.00 179.25 180.53 2kxg h GLU 24 N -0.49 0.82 -0.83 0.00 4.11 -1.50 -0.66 114.58 116.04 2kxg h GLU 24 Ca -0.01 -0.05 0.08 0.00 0.07 0.00 0.00 59.36 59.45 2kxg h GLU 24 Cb 0.43 -0.19 -0.06 0.00 0.50 0.00 0.00 28.75 29.44 2kxg h GLU 24 CO 0.01 0.55 0.54 0.35 0.07 0.00 0.00 179.01 180.53 2kxg h PHE 25 N 0.85 0.90 -0.18 2.06 3.04 -1.36 -0.96 116.94 121.29 2kxg h PHE 25 Ca 0.28 0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.27 2kxg h PHE 25 Cb 0.03 -0.29 -0.02 0.00 2.56 0.00 0.00 35.95 38.23 2kxg h PHE 25 CO -0.04 0.45 0.07 0.00 -2.02 0.00 0.00 178.31 176.77 2kxg h ALA 26 N 1.56 0.20 -0.16 2.41 0.00 -0.48 0.10 119.26 122.90 2kxg h ALA 26 Ca 0.37 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.27 2kxg h ALA 26 Cb 0.31 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 2kxg h ALA 26 CO -0.14 -0.35 0.04 1.25 0.00 0.00 0.00 179.25 180.04 2kxg h LEU 27 N 0.17 0.24 -1.28 0.00 5.85 -0.97 -2.14 115.31 117.16 2kxg h LEU 27 Ca 0.07 -0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.56 2kxg h LEU 27 Cb 0.03 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.00 2kxg h LEU 27 CO -0.06 0.41 0.00 0.07 -0.34 0.00 0.00 178.44 178.51 2kxg h LYS 28 N 0.06 0.00 0.14 1.25 5.09 -1.07 -3.01 116.57 119.03 2kxg h LYS 28 Ca 0.05 0.00 -0.34 0.00 0.09 0.00 0.00 60.65 60.45 2kxg h LYS 28 Cb 0.26 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 32.59 2kxg h LYS 28 CO 0.00 0.00 -1.75 0.37 -2.09 0.00 0.00 179.45 175.98 2kxg h GLN 29 N 0.00 0.30 -5.18 0.07 5.75 -0.52 -3.45 115.11 112.08 2kxg h GLN 29 Ca 0.00 -0.51 -0.63 0.00 -0.15 0.00 0.00 58.65 57.36 2kxg h GLN 29 Cb 0.34 0.19 -0.18 0.00 1.07 0.00 0.00 27.48 28.90 2kxg h GLN 29 CO 0.00 1.18 -0.58 -1.58 -2.65 0.00 0.00 178.83 175.21 2kxg s HIS 30 N -2.59 3.20 -0.23 3.99 2.46 -0.83 -4.93 115.29 116.37 2kxg s HIS 30 Ca -0.15 -0.04 0.05 0.00 0.47 0.00 0.00 55.06 55.39 2kxg s HIS 30 Cb 0.06 -2.13 0.17 0.00 -0.13 0.00 0.00 32.58 30.55 2kxg s HIS 30 CO 0.83 0.02 1.03 0.00 -2.47 0.00 0.00 174.74 174.15 2kxg n ALA 31 N 3.94 -0.48 -0.01 1.58 0.00 -1.26 -4.77 120.51 119.50 2kxg n ALA 31 Ca -0.16 -0.54 -0.12 0.00 0.00 0.00 0.00 53.44 52.62 2kxg n ALA 31 Cb 0.52 -0.80 0.02 0.00 0.00 0.00 0.00 19.45 19.19 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 0.85 0.64 -0.45 0.00 4.81 -1.98 -3.23 114.58 115.23 2kxg h GLU 32 Ca -0.32 -0.43 0.00 0.00 -0.13 0.00 0.00 59.36 58.48 2kxg h GLU 32 Cb 1.18 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.62 2kxg h GLU 32 CO -0.12 1.05 0.00 0.00 -0.73 0.00 0.00 179.01 179.21 2kxg n GLN 33 N -3.96 2.51 -2.56 1.92 10.64 -1.26 -5.05 117.38 119.62 2kxg n GLN 33 Ca -0.04 -2.23 -0.04 0.00 -1.83 0.00 0.00 57.00 52.86 2kxg n GLN 33 Cb 0.63 -1.43 -0.03 0.00 -0.86 0.00 0.00 30.24 28.55 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 1.16 -2.58 -4.06 2.61 2.85 -1.22 -5.09 115.26 108.93 2kxg n ASN 34 Ca 0.17 1.30 -0.07 0.00 -0.11 0.00 0.00 54.58 55.87 2kxg n ASN 34 Cb 0.53 -5.06 -0.10 0.00 1.24 0.00 0.00 39.78 36.39 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 -0.91 2.32 -0.12 1.20 0.05 -1.26 -4.97 118.68 114.99 2kxg s LEU 35 Ca -0.19 -0.95 0.02 0.00 0.05 0.00 0.00 54.13 53.06 2kxg s LEU 35 Cb 0.01 0.33 0.01 0.00 -2.05 0.00 0.00 46.19 44.49 2kxg s LEU 35 CO 0.75 -0.62 -0.17 -0.63 -0.55 0.00 0.00 176.35 175.13 2kxg s ILE 36 N -3.91 1.68 -0.33 1.48 1.01 -0.89 -5.01 121.20 115.24 2kxg s ILE 36 Ca 0.07 -0.74 -0.23 0.00 0.00 0.00 0.00 60.65 59.75 2kxg s ILE 36 Cb 0.08 -1.52 0.00 0.00 0.01 0.00 0.00 42.46 41.03 2kxg s ILE 36 CO -0.10 0.48 0.74 -0.22 0.00 0.00 0.00 174.94 175.84 2kxg s LEU 37 N 1.02 4.12 0.38 2.97 2.96 -1.26 0.93 118.68 129.80 2kxg s LEU 37 Ca -0.05 0.49 0.12 0.00 -0.22 0.00 0.00 54.13 54.46 2kxg s LEU 37 Cb -0.15 -2.99 0.75 0.00 0.50 0.00 0.00 46.19 44.31 2kxg s LEU 37 CO -0.03 -0.62 1.86 0.00 -1.32 0.00 0.00 176.35 176.24 2kxg h ALA 38 N 8.26 1.43 0.00 5.97 0.00 -0.51 -3.47 119.26 130.94 2kxg h ALA 38 Ca -0.25 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.37 2kxg h ALA 38 Cb 1.10 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.83 2kxg h ALA 38 CO 0.87 0.41 0.00 0.41 0.00 0.00 0.00 179.25 180.94 2kxg n GLY 39 N -0.62 2.08 3.68 0.00 0.00 -1.04 -5.02 105.19 104.27 2kxg n GLY 39 Ca -0.02 -0.97 -0.42 0.00 0.00 0.00 0.00 46.02 44.61 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 3.95 -0.06 1.61 1.01 -1.26 -1.83 120.40 121.81 2kxg s VAL 40 Ca 0.00 1.26 -0.05 0.00 0.00 0.00 0.00 61.98 63.20 2kxg s VAL 40 Cb 0.00 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.55 2kxg s VAL 40 CO 0.00 -0.04 -0.09 -0.67 0.00 0.00 0.00 175.10 174.30 2kxg n ASP 41 N 5.77 0.78 -3.65 3.32 -0.08 -1.16 -4.90 116.55 116.63 2kxg n ASP 41 Ca 0.13 0.35 -0.09 0.00 -1.51 0.00 0.00 54.79 53.67 2kxg n ASP 41 Cb 0.44 -0.65 -0.02 0.00 2.34 0.00 0.00 41.12 43.24 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 -2.90 -1.44 0.10 -1.67 0.00 -0.31 -4.96 121.76 110.59 2kxg s ALA 42 Ca -0.08 0.12 -0.08 0.00 0.00 0.00 0.00 51.96 51.92 2kxg s ALA 42 Cb 0.01 0.83 0.03 0.00 0.00 0.00 0.00 23.12 23.99 2kxg s ALA 42 CO 0.11 -0.91 0.39 0.41 0.00 0.00 0.00 175.76 175.77 2kxg n GLY 43 N -0.42 1.20 3.18 0.00 0.00 -1.26 0.37 105.19 108.26 2kxg n GLY 43 Ca -0.10 -1.05 -0.11 0.00 0.00 0.00 0.00 46.02 44.77 2kxg n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kxg s GLN 44 N -2.03 1.08 -0.06 1.61 -0.21 0.71 -1.69 119.66 119.08 2kxg s GLN 44 Ca 0.08 -1.54 -0.06 0.00 0.02 0.00 0.00 55.36 53.87 2kxg s GLN 44 Cb -0.01 0.26 0.02 0.00 1.00 0.00 0.00 33.01 34.27 2kxg s GLN 44 CO 0.03 -0.33 0.17 0.42 -2.12 0.00 0.00 175.29 173.45 2kxg s ILE 45 N -4.11 0.00 -0.31 1.08 1.01 -1.26 -1.08 121.20 116.53 2kxg s ILE 45 Ca 0.32 -0.01 -0.08 0.00 0.00 0.00 0.00 60.65 60.88 2kxg s ILE 45 Cb 0.07 -0.24 0.01 0.00 0.01 0.00 0.00 42.46 42.31 2kxg s ILE 45 CO 0.07 -0.00 0.12 -0.63 0.00 0.00 0.00 174.94 174.50 2kxg s ILE 46 N 0.07 4.27 0.15 2.92 1.01 0.80 -4.99 121.20 125.42 2kxg s ILE 46 Ca -0.00 -0.61 0.01 0.00 0.00 0.00 0.00 60.65 60.05 2kxg s ILE 46 Cb -0.01 -3.21 -0.04 0.00 0.01 0.00 0.00 42.46 39.20 2kxg s ILE 46 CO 0.00 0.04 -0.01 -1.59 0.00 0.00 0.00 174.94 173.38 2kxg s LYS 47 N 1.55 1.01 0.00 2.79 0.00 -1.26 -2.58 119.74 121.25 2kxg s LYS 47 Ca 0.03 -1.47 0.00 0.00 0.00 0.00 0.00 55.97 54.53 2kxg s LYS 47 Cb -0.17 -0.19 0.00 0.00 0.00 0.00 0.00 37.83 37.47 2kxg s LYS 47 CO 0.04 -0.12 0.00 0.41 0.00 0.00 0.00 175.35 175.69 2kxg n GLY 48 N -0.17 -1.88 3.06 0.59 0.00 -1.26 -5.08 105.19 100.45 2kxg n GLY 48 Ca -0.08 0.50 -0.32 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.82 2.12 -0.35 -0.61 2.07 -1.26 -5.09 121.20 117.26 2kxg s ILE 49 Ca 0.00 -1.66 -0.28 0.00 -1.41 0.00 0.00 60.65 57.30 2kxg s ILE 49 Cb 0.00 -2.27 0.02 0.00 0.13 0.00 0.00 42.46 40.34 2kxg s ILE 49 CO 0.00 -0.08 1.04 -2.16 -1.91 0.00 0.00 174.94 171.83 2kxg s PRO 50 N 1.11 3.97 -0.02 3.50 0.04 -1.26 -4.81 135.00 137.54 2kxg s PRO 50 Ca -0.07 0.89 0.02 0.00 0.04 0.00 0.00 61.00 61.88 2kxg s PRO 50 Cb -0.20 -3.77 0.04 0.00 0.04 0.00 0.00 34.50 30.61 2kxg s PRO 50 CO -0.05 -0.96 0.97 1.58 0.04 0.00 0.00 177.00 178.57 2kxg n HIS 51 N 6.95 0.00 -2.19 0.56 -0.00 -1.26 -4.97 115.22 114.31 2kxg n HIS 51 Ca 0.11 -0.51 -0.04 0.00 0.46 0.00 0.00 57.72 57.74 2kxg n HIS 51 Cb 0.48 -0.06 0.00 0.00 -0.12 0.00 0.00 29.99 30.29 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 -0.56 -0.24 -1.49 1.57 -0.00 -1.26 -4.91 117.44 110.54 2kxg n TRP 52 Ca 0.02 0.04 0.07 0.00 -0.00 0.00 0.00 57.50 57.63 2kxg n TRP 52 Cb 0.33 -1.56 0.17 0.00 -0.00 0.00 0.00 31.31 30.25 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 1.18 1.83 -4.74 5.87 9.92 -1.26 -3.85 116.55 125.50 2kxg n ASP 53 Ca -0.03 -3.46 -0.36 0.00 -0.53 0.00 0.00 54.79 50.40 2kxg n ASP 53 Cb 0.53 -0.47 0.05 0.00 -0.64 0.00 0.00 41.12 40.58 2kxg n ASP 53 CO 0.00 0.00 0.00 0.21 0.13 0.00 0.00 177.20 177.54 2kxg s ASN 54 N -2.97 4.95 -0.24 -2.24 3.04 -1.26 -4.77 114.94 111.45 2kxg s ASN 54 Ca 0.34 2.50 -0.10 0.00 0.04 0.00 0.00 52.86 55.65 2kxg s ASN 54 Cb 0.33 -2.61 -0.05 0.00 -1.54 0.00 0.00 41.25 37.39 2kxg s ASN 54 CO -0.04 -1.76 0.13 -0.31 -3.04 0.00 0.00 177.10 172.08 2kxg s TYR 55 N -1.50 3.25 -0.22 0.43 2.02 -1.06 -2.77 117.35 117.50 2kxg s TYR 55 Ca 0.79 0.08 -0.07 0.00 -0.37 0.00 0.00 57.07 57.50 2kxg s TYR 55 Cb -0.34 -2.25 -0.04 0.00 -0.40 0.00 0.00 41.96 38.93 2kxg s TYR 55 CO 0.36 -0.03 0.07 0.71 -1.57 0.00 0.00 175.55 175.10 2kxg s TYR 56 N 1.16 3.17 -0.23 2.71 1.51 0.85 -0.14 117.35 126.37 2kxg s TYR 56 Ca 0.06 -0.13 0.01 0.00 -1.01 0.00 0.00 57.07 56.00 2kxg s TYR 56 Cb -0.14 -2.16 0.05 0.00 -0.11 0.00 0.00 41.96 39.60 2kxg s TYR 56 CO 0.05 -0.08 -0.08 1.21 -1.11 0.00 0.00 175.55 175.54 2kxg s ASN 57 N 0.98 3.80 0.18 2.29 3.84 -0.24 -0.14 114.94 125.65 2kxg s ASN 57 Ca 0.04 -1.12 -0.00 0.00 0.21 0.00 0.00 52.86 51.99 2kxg s ASN 57 Cb -0.14 -1.26 -0.04 0.00 -0.55 0.00 0.00 41.25 39.26 2kxg s ASN 57 CO 0.03 -0.20 0.08 -0.76 -2.79 0.00 0.00 177.10 173.46 2kxg s LEU 58 N 1.35 1.56 -0.07 3.21 1.02 -0.99 0.26 118.68 125.01 2kxg s LEU 58 Ca -0.05 -1.30 0.02 0.00 0.02 0.00 0.00 54.13 52.82 2kxg s LEU 58 Cb -0.18 0.25 0.02 0.00 0.02 0.00 0.00 46.19 46.29 2kxg s LEU 58 CO -0.07 -0.75 -0.11 -0.63 0.02 0.00 0.00 176.35 174.81 2kxg s ILE 59 N -4.00 1.10 0.26 -0.59 -1.09 0.16 -1.28 121.20 115.76 2kxg s ILE 59 Ca 0.32 -0.44 0.02 0.00 -2.23 0.00 0.00 60.65 58.32 2kxg s ILE 59 Cb 0.07 -1.02 -0.05 0.00 -1.58 0.00 0.00 42.46 39.88 2kxg s ILE 59 CO 0.08 0.35 0.08 -0.76 -1.23 0.00 0.00 174.94 173.45 2kxg s LEU 60 N 0.85 1.80 -0.13 2.97 1.02 -0.69 -1.16 118.68 123.34 2kxg s LEU 60 Ca -0.11 -1.36 -0.09 0.00 0.02 0.00 0.00 54.13 52.59 2kxg s LEU 60 Cb -0.15 -0.08 -0.05 0.00 0.02 0.00 0.00 46.19 45.94 2kxg s LEU 60 CO 0.02 -0.68 0.18 -0.44 0.02 0.00 0.00 176.35 175.45 2kxg s SER 61 N -3.34 6.39 -0.07 2.29 0.01 -0.76 -1.31 113.70 116.92 2kxg s SER 61 Ca 0.36 0.46 -0.12 0.00 1.31 0.00 0.00 55.95 57.97 2kxg s SER 61 Cb 0.08 -2.11 0.02 0.00 0.21 0.00 0.00 66.02 64.22 2kxg s SER 61 CO 0.13 0.30 0.29 0.00 0.41 0.00 0.00 173.24 174.37 2kxg s ALA 62 N -0.49 -0.72 0.16 1.44 0.00 -0.41 0.28 121.76 122.03 2kxg s ALA 62 Ca 0.14 0.58 -0.07 0.00 0.00 0.00 0.00 51.96 52.62 2kxg s ALA 62 Cb -0.12 -0.25 -0.02 0.00 0.00 0.00 0.00 23.12 22.73 2kxg s ALA 62 CO 0.03 -0.19 0.23 -1.59 0.00 0.00 0.00 175.76 174.25 2kxg s LYS 63 N -0.49 1.13 0.00 0.00 0.00 0.26 -2.06 119.74 118.59 2kxg s LYS 63 Ca -0.06 -1.27 0.22 0.00 0.00 0.00 0.00 55.97 54.86 2kxg s LYS 63 Cb -0.04 0.34 0.03 0.00 0.00 0.00 0.00 37.83 38.17 2kxg s LYS 63 CO 0.02 -0.40 1.09 0.72 0.00 0.00 0.00 175.35 176.78 2kxg n HIS 64 N -0.20 0.00 -3.70 1.78 8.25 -1.26 -2.08 115.22 118.01 2kxg n HIS 64 Ca -0.06 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.26 2kxg n HIS 64 Cb 0.63 -0.07 -0.09 0.00 1.12 0.00 0.00 29.99 31.59 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 -2.91 -0.44 0.42 0.41 1.04 -1.26 -4.95 113.70 106.01 2kxg s SER 65 Ca 0.11 0.70 0.14 0.00 0.48 0.00 0.00 55.95 57.37 2kxg s SER 65 Cb 0.17 0.74 0.91 0.00 0.10 0.00 0.00 66.02 67.93 2kxg s SER 65 CO 0.77 -0.30 1.94 1.55 0.98 0.00 0.00 173.24 178.18 2kxg h PRO 66 N 4.65 0.01 -0.44 4.02 0.13 -1.97 -2.31 132.00 136.09 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 1.17 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kxg h PRO 66 CO 0.28 0.25 0.00 0.72 -0.23 0.00 0.00 178.00 179.02 2kxg n HIS 67 N -4.25 0.51 -4.46 1.56 8.25 -1.26 -4.89 115.22 110.67 2kxg n HIS 67 Ca -0.02 -0.22 -0.22 0.00 -0.26 0.00 0.00 57.72 57.00 2kxg n HIS 67 Cb 0.30 -0.07 -0.11 0.00 1.12 0.00 0.00 29.99 31.23 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 -1.63 1.65 0.79 -0.41 2.02 -0.87 -5.14 118.70 115.10 2kxg s GLU 68 Ca 0.20 -1.88 -0.11 0.00 0.02 0.00 0.00 54.97 53.19 2kxg s GLU 68 Cb 0.12 -1.10 0.07 0.00 0.10 0.00 0.00 34.13 33.32 2kxg s GLU 68 CO 0.11 -0.07 1.12 -0.06 0.02 0.00 0.00 175.26 176.38 2kxg s PHE 69 N -3.09 2.30 -0.12 1.61 0.40 -1.26 -4.86 117.98 112.96 2kxg s PHE 69 Ca 0.33 1.62 0.01 0.00 -0.60 0.00 0.00 56.93 58.29 2kxg s PHE 69 Cb 0.07 -3.17 -0.01 0.00 0.51 0.00 0.00 43.02 40.42 2kxg s PHE 69 CO 0.14 -2.10 -0.15 -1.12 0.70 0.00 0.00 175.22 172.69 2kxg s SER 70 N -3.00 3.83 0.41 1.36 0.01 -1.26 -4.61 113.70 110.43 2kxg s SER 70 Ca 0.64 -0.37 0.08 0.00 1.31 0.00 0.00 55.95 57.61 2kxg s SER 70 Cb -0.20 -1.56 -0.03 0.00 0.21 0.00 0.00 66.02 64.45 2kxg s SER 70 CO 0.54 0.17 0.33 -0.54 0.41 0.00 0.00 173.24 174.15 2kxg s LYS 71 N 0.33 2.50 0.26 12.44 -0.14 -0.87 -4.80 119.74 129.46 2kxg s LYS 71 Ca -0.12 -1.56 -0.07 0.00 -1.36 0.00 0.00 55.97 52.86 2kxg s LYS 71 Cb -0.16 -2.32 -0.06 0.00 -1.68 0.00 0.00 37.83 33.60 2kxg s LYS 71 CO 0.06 -0.14 0.55 -0.06 -0.76 0.00 0.00 175.35 175.00 2kxg s PHE 72 N -2.47 3.45 -0.06 3.18 0.08 -1.26 -1.28 117.98 119.62 2kxg s PHE 72 Ca 0.46 0.76 -0.05 0.00 0.12 0.00 0.00 56.93 58.22 2kxg s PHE 72 Cb -0.02 -2.18 0.02 0.00 -0.57 0.00 0.00 43.02 40.26 2kxg s PHE 72 CO 0.27 0.21 0.15 0.71 -0.10 0.00 0.00 175.22 176.46 2kxg s TYR 73 N -1.96 -0.17 -0.17 0.36 1.51 -0.43 0.47 117.35 116.97 2kxg s TYR 73 Ca 0.46 0.41 -0.04 0.00 -1.01 0.00 0.00 57.07 56.89 2kxg s TYR 73 Cb -0.11 0.05 -0.02 0.00 -0.11 0.00 0.00 41.96 41.77 2kxg s TYR 73 CO 0.26 -0.08 -0.04 1.21 -1.11 0.00 0.00 175.55 175.79 2kxg s ASN 74 N 0.12 4.64 0.10 2.29 2.47 0.14 -1.71 114.94 122.98 2kxg s ASN 74 Ca -0.00 -0.21 0.07 0.00 0.42 0.00 0.00 52.86 53.14 2kxg s ASN 74 Cb -0.01 -1.77 -0.03 0.00 -1.45 0.00 0.00 41.25 37.99 2kxg s ASN 74 CO -0.00 0.11 -0.18 -0.69 -3.72 0.00 0.00 177.10 172.62 2kxg s VAL 75 N 0.69 1.53 -0.30 -5.21 1.01 -0.41 -0.44 120.40 117.28 2kxg s VAL 75 Ca -0.02 -1.54 -0.05 0.00 0.00 0.00 0.00 61.98 60.37 2kxg s VAL 75 Cb -0.14 -1.46 0.03 0.00 0.00 0.00 0.00 36.38 34.80 2kxg s VAL 75 CO 0.02 -0.17 0.05 -0.69 0.00 0.00 0.00 175.10 174.32 2kxg s VAL 76 N -1.39 3.55 0.01 2.92 1.01 -0.33 -2.35 120.40 123.83 2kxg s VAL 76 Ca 0.05 -1.02 0.08 0.00 0.00 0.00 0.00 61.98 61.10 2kxg s VAL 76 Cb -0.09 -2.92 -0.03 0.00 0.00 0.00 0.00 36.38 33.34 2kxg s VAL 76 CO 0.04 -0.02 -0.24 0.68 0.00 0.00 0.00 175.10 175.56 2kxg s VAL 77 N 1.39 2.29 -0.12 2.92 -7.23 0.80 0.62 120.40 121.07 2kxg s VAL 77 Ca -0.01 -1.20 0.03 0.00 -1.81 0.00 0.00 61.98 58.99 2kxg s VAL 77 Cb -0.18 -1.87 0.00 0.00 0.56 0.00 0.00 36.38 34.89 2kxg s VAL 77 CO 0.01 0.46 -0.21 -0.22 -0.31 0.00 0.00 175.10 174.82 2kxg s LEU 78 N -1.00 2.21 -0.24 1.32 2.96 0.18 -0.10 118.68 124.01 2kxg s LEU 78 Ca 0.12 -0.53 -0.22 0.00 -0.22 0.00 0.00 54.13 53.27 2kxg s LEU 78 Cb -0.10 -1.46 -0.02 0.00 0.50 0.00 0.00 46.19 45.12 2kxg s LEU 78 CO 0.01 0.13 0.70 -0.70 -1.32 0.00 0.00 176.35 175.18 2kxg s GLU 79 N 0.50 4.16 -0.13 1.98 2.12 -1.11 -0.17 118.70 126.05 2kxg s GLU 79 Ca -0.14 0.71 -0.00 0.00 0.36 0.00 0.00 54.97 55.90 2kxg s GLU 79 Cb -0.17 -3.63 -0.02 0.00 0.26 0.00 0.00 34.13 30.57 2kxg s GLU 79 CO 0.05 -0.41 -0.11 0.21 -0.54 0.00 0.00 175.26 174.46 2kxg s LYS 80 N 2.48 3.34 -0.13 4.30 2.47 -0.77 -4.05 119.74 127.39 2kxg s LYS 80 Ca 0.30 -0.65 0.05 0.00 -1.56 0.00 0.00 55.97 54.11 2kxg s LYS 80 Cb -0.16 -2.66 -0.24 0.00 -1.46 0.00 0.00 37.83 33.32 2kxg s LYS 80 CO 0.09 0.27 0.33 0.00 0.16 0.00 0.00 175.35 176.20 2kxg n ALA 81 N 3.37 1.26 -0.26 3.13 0.00 -1.25 -1.95 120.51 124.82 2kxg n ALA 81 Ca -0.18 -0.84 -0.05 0.00 0.00 0.00 0.00 53.44 52.37 2kxg n ALA 81 Cb 0.53 -0.58 0.06 0.00 0.00 0.00 0.00 19.45 19.45 2kxg n ALA 81 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 2kxg h SER 82 N 0.03 0.87 0.88 0.00 0.02 -1.93 -1.36 113.55 112.06 2kxg h SER 82 Ca -0.42 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 2kxg h SER 82 Cb 2.04 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 64.36 2kxg h SER 82 CO 0.05 0.69 -0.12 0.47 -1.14 0.00 0.00 176.83 176.78 2kxg n ASP 83 N -4.52 0.12 -3.38 3.07 8.00 -1.26 -4.94 116.55 113.65 2kxg n ASP 83 Ca 0.06 0.31 -0.21 0.00 0.71 0.00 0.00 54.79 55.67 2kxg n ASP 83 Cb 0.06 -0.32 0.08 0.00 -0.02 0.00 0.00 41.12 40.92 2kxg n ASP 83 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 2kxg n ASN 84 N -1.49 -5.25 -3.59 -2.24 3.02 -0.51 -4.96 115.26 100.22 2kxg n ASN 84 Ca 0.07 -0.52 -0.00 0.00 -0.03 0.00 0.00 54.58 54.09 2kxg n ASN 84 Cb 0.34 -4.78 0.01 0.00 -0.61 0.00 0.00 39.78 34.75 2kxg n ASN 84 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 2kxg s SER 85 N -3.51 0.00 0.65 6.41 0.15 -0.82 -5.03 113.70 111.54 2kxg s SER 85 Ca 0.43 -0.43 -0.06 0.00 0.70 0.00 0.00 55.95 56.60 2kxg s SER 85 Cb -0.19 0.32 0.04 0.00 -1.71 0.00 0.00 66.02 64.48 2kxg s SER 85 CO 0.68 -0.63 0.95 -0.76 1.20 0.00 0.00 173.24 174.68 2kxg s LEU 86 N -3.58 3.02 -0.07 3.45 2.01 -1.26 -1.84 118.68 120.40 2kxg s LEU 86 Ca 0.25 0.52 -0.08 0.00 0.01 0.00 0.00 54.13 54.83 2kxg s LEU 86 Cb -0.01 -3.26 0.02 0.00 0.01 0.00 0.00 46.19 42.95 2kxg s LEU 86 CO 0.02 -1.35 0.22 -0.75 1.01 0.00 0.00 176.35 175.51 2kxg s LYS 87 N -5.10 0.30 -0.26 1.70 2.20 0.76 -4.80 119.74 114.54 2kxg s LYS 87 Ca 0.57 0.23 -0.11 0.00 -0.36 0.00 0.00 55.97 56.31 2kxg s LYS 87 Cb -0.11 0.14 -0.05 0.00 -1.51 0.00 0.00 37.83 36.31 2kxg s LYS 87 CO 0.44 -0.04 0.18 -1.17 -0.36 0.00 0.00 175.35 174.40 2kxg s LEU 88 N -0.07 4.07 -0.17 5.43 0.20 -1.26 0.51 118.68 127.39 2kxg s LEU 88 Ca -0.02 0.06 -0.19 0.00 0.69 0.00 0.00 54.13 54.67 2kxg s LEU 88 Cb -0.02 -2.12 -0.16 0.00 -0.43 0.00 0.00 46.19 43.46 2kxg s LEU 88 CO 0.01 0.01 0.25 0.58 -0.29 0.00 0.00 176.35 176.90 2kxg h VAL 89 N 5.19 0.86 -2.75 1.68 2.07 -0.17 -3.47 116.25 119.67 2kxg h VAL 89 Ca -0.36 -1.89 -0.05 0.00 0.82 0.00 0.00 66.70 65.21 2kxg h VAL 89 Cb 1.18 1.88 -0.15 0.00 -1.52 0.00 0.00 31.29 32.67 2kxg h VAL 89 CO 0.60 0.29 0.10 0.00 0.02 0.00 0.00 177.57 178.58 2kxg s ALA 90 N -2.42 -1.44 -0.12 1.67 0.00 -0.91 -4.98 121.76 113.57 2kxg s ALA 90 Ca -0.21 0.64 0.02 0.00 0.00 0.00 0.00 51.96 52.40 2kxg s ALA 90 Cb 0.03 0.47 0.01 0.00 0.00 0.00 0.00 23.12 23.63 2kxg s ALA 90 CO 0.49 -0.56 -0.17 0.12 0.00 0.00 0.00 175.76 175.64 2kxg s PHE 91 N -2.67 2.15 0.02 0.00 2.19 -1.26 -1.18 117.98 117.23 2kxg s PHE 91 Ca -0.04 -1.04 0.03 0.00 0.33 0.00 0.00 56.93 56.21 2kxg s PHE 91 Cb -0.00 -1.53 -0.01 0.00 -1.31 0.00 0.00 43.02 40.16 2kxg s PHE 91 CO -0.03 -0.52 -0.10 0.08 1.83 0.00 0.00 175.22 176.47 2kxg s VAL 92 N 0.96 0.81 0.14 3.12 1.01 0.42 -5.02 120.40 121.84 2kxg s VAL 92 Ca -0.06 -0.71 -0.25 0.00 0.00 0.00 0.00 61.98 60.96 2kxg s VAL 92 Cb -0.15 -0.73 -0.07 0.00 0.00 0.00 0.00 36.38 35.42 2kxg s VAL 92 CO -0.02 0.03 0.75 -2.16 0.00 0.00 0.00 175.10 173.70 2kxg s PRO 93 N -0.77 4.52 -0.55 2.72 0.04 -1.26 0.26 135.00 139.95 2kxg s PRO 93 Ca 0.00 1.10 0.03 0.00 0.04 0.00 0.00 61.00 62.18 2kxg s PRO 93 Cb -0.06 -3.28 0.40 0.00 0.04 0.00 0.00 34.50 31.61 2kxg s PRO 93 CO 0.00 0.53 1.41 1.28 0.04 0.00 0.00 177.00 180.26 2kxg n LEU 94 N 1.83 5.64 0.00 -3.56 7.99 0.18 -4.71 117.00 124.36 2kxg n LEU 94 Ca -0.06 -5.04 0.00 0.00 -0.01 0.00 0.00 56.01 50.90 2kxg n LEU 94 Cb 0.49 -0.64 0.00 0.00 -0.11 0.00 0.00 43.42 43.16 2kxg n LEU 94 CO 0.46 2.07 0.00 2.22 -1.51 0.00 0.00 177.39 180.62