#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 1.08 0.00 1.61 0.04 -1.26 -4.74 135.00 131.74 2kxg s PRO 2 Ca 0.00 0.83 0.00 0.00 0.04 0.00 0.00 61.00 61.87 2kxg s PRO 2 Cb 0.00 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 32.75 2kxg s PRO 2 CO 0.00 -2.36 0.00 0.41 0.04 0.00 0.00 177.00 175.09 2kxg n GLY 3 N -0.97 1.39 3.94 0.56 0.00 -1.26 -5.07 105.19 103.77 2kxg n GLY 3 Ca 0.07 -0.77 -0.27 0.00 0.00 0.00 0.00 46.02 45.05 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 1.57 -0.03 1.61 0.04 -1.26 -5.05 135.00 131.88 2kxg s PRO 4 Ca 0.00 -0.47 0.03 0.00 0.04 0.00 0.00 61.00 60.60 2kxg s PRO 4 Cb 0.00 -2.09 -0.04 0.00 0.04 0.00 0.00 34.50 32.41 2kxg s PRO 4 CO 0.00 -1.69 0.02 0.00 0.04 0.00 0.00 177.00 175.37 2kxg n ALA 5 N -3.20 1.95 -0.03 8.56 0.00 -1.26 -4.89 120.51 121.63 2kxg n ALA 5 Ca 0.12 -0.20 -0.08 0.00 0.00 0.00 0.00 53.44 53.28 2kxg n ALA 5 Cb 0.60 0.14 -0.03 0.00 0.00 0.00 0.00 19.45 20.17 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 -2.06 1.04 -3.83 0.00 2.08 -1.26 -5.12 119.36 110.20 2kxg n ILE 6 Ca -0.05 0.09 -0.08 0.00 0.56 0.00 0.00 62.75 63.27 2kxg n ILE 6 Cb 0.54 -1.80 -0.02 0.00 -0.75 0.00 0.00 39.64 37.61 2kxg n ILE 6 CO 0.00 0.00 0.00 -0.83 0.56 0.00 0.00 176.55 176.28 2kxg s GLY 7 N -4.77 -0.11 0.20 7.39 0.00 -1.26 -5.19 107.32 103.59 2kxg s GLY 7 Ca -0.14 -0.27 -0.08 0.00 0.00 0.00 0.00 44.72 44.23 2kxg s GLY 7 CO 0.20 -0.09 0.30 -1.83 0.00 0.00 0.00 173.10 171.68 2kxg s GLU 8 N -3.91 1.29 -0.38 2.90 -1.05 -1.26 -4.79 118.70 111.49 2kxg s GLU 8 Ca 0.11 -1.31 -0.13 0.00 -0.15 0.00 0.00 54.97 53.49 2kxg s GLU 8 Cb -0.05 0.38 0.02 0.00 -0.44 0.00 0.00 34.13 34.04 2kxg s GLU 8 CO 0.05 -0.48 0.24 0.08 0.95 0.00 0.00 175.26 176.10 2kxg s VAL 9 N -4.03 4.89 -0.01 1.83 1.01 -1.26 -5.06 120.40 117.77 2kxg s VAL 9 Ca 0.24 -0.72 -0.06 0.00 0.00 0.00 0.00 61.98 61.44 2kxg s VAL 9 Cb 0.03 -3.70 0.00 0.00 0.00 0.00 0.00 36.38 32.71 2kxg s VAL 9 CO 0.06 -0.23 0.13 0.27 0.00 0.00 0.00 175.10 175.32 2kxg s ILE 10 N 1.62 0.07 0.00 2.22 -4.36 -1.26 -5.13 121.20 114.35 2kxg s ILE 10 Ca 0.04 -0.56 0.00 0.00 -0.26 0.00 0.00 60.65 59.86 2kxg s ILE 10 Cb -0.19 -0.37 0.00 0.00 1.25 0.00 0.00 42.46 43.15 2kxg s ILE 10 CO 0.08 -0.31 0.00 0.61 0.24 0.00 0.00 174.94 175.56 2kxg n GLY 11 N 1.79 -1.01 3.96 6.27 0.00 -1.25 -4.55 105.19 110.39 2kxg n GLY 11 Ca -0.21 -2.18 -0.22 0.00 0.00 0.00 0.00 46.02 43.41 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 -0.15 4.93 0.32 -0.61 -0.00 -0.67 -4.87 121.20 120.16 2kxg s ILE 12 Ca 0.00 -0.69 -0.08 0.00 -0.00 0.00 0.00 60.65 59.88 2kxg s ILE 12 Cb 0.00 -3.78 -0.06 0.00 -0.00 0.00 0.00 42.46 38.62 2kxg s ILE 12 CO 0.00 -0.42 0.63 -0.44 -0.00 0.00 0.00 174.94 174.71 2kxg s SER 13 N -4.05 6.51 0.58 4.36 0.01 -1.26 -4.24 113.70 115.60 2kxg s SER 13 Ca 0.39 0.91 0.35 0.00 1.31 0.00 0.00 55.95 58.91 2kxg s SER 13 Cb -0.09 -2.22 1.71 0.00 0.21 0.00 0.00 66.02 65.62 2kxg s SER 13 CO 0.33 -0.25 2.13 1.62 0.41 0.00 0.00 173.24 177.49 2kxg h VAL 14 N 1.38 0.20 -0.87 3.43 3.04 -1.95 -2.34 116.25 119.14 2kxg h VAL 14 Ca -0.47 -0.38 0.16 0.00 -1.01 0.00 0.00 66.70 65.00 2kxg h VAL 14 Cb 1.19 1.31 -0.07 0.00 -2.01 0.00 0.00 31.29 31.71 2kxg h VAL 14 CO 0.66 0.04 0.57 -1.13 -1.01 0.00 0.00 177.57 176.70 2kxg h ASN 15 N 0.00 0.56 -2.14 3.17 -1.24 -2.01 -3.40 115.58 110.52 2kxg h ASN 15 Ca -0.00 0.04 -0.56 0.00 0.71 0.00 0.00 56.30 56.49 2kxg h ASN 15 Cb 0.30 -0.07 0.01 0.00 0.73 0.00 0.00 38.32 39.29 2kxg h ASN 15 CO 0.01 0.27 1.37 -0.67 -1.29 0.00 0.00 177.43 177.12 2kxg n ASP 16 N -4.55 3.67 0.23 1.15 -0.08 -0.88 -4.87 116.55 111.22 2kxg n ASP 16 Ca 0.17 0.54 0.09 0.00 -1.51 0.00 0.00 54.79 54.09 2kxg n ASP 16 Cb 0.53 -1.54 0.64 0.00 2.34 0.00 0.00 41.12 43.10 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 12.90 0.01 0.02 -0.67 0.13 -1.90 -1.73 132.00 140.76 2kxg h PRO 17 Ca -0.45 -0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.50 2kxg h PRO 17 Cb 1.24 -0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.39 2kxg h PRO 17 CO 0.95 0.01 -0.70 0.00 -0.23 0.00 0.00 178.00 178.02 2kxg h ARG 18 N 0.01 0.43 -0.67 0.86 -0.00 -1.93 -2.49 114.38 110.59 2kxg h ARG 18 Ca 0.03 -0.50 -0.02 0.00 -0.50 0.00 0.00 59.98 58.99 2kxg h ARG 18 Cb 0.11 0.15 -0.03 0.00 0.00 0.00 0.00 29.97 30.20 2kxg h ARG 18 CO -0.00 1.16 0.33 0.28 0.00 0.00 0.00 179.97 181.74 2kxg h VAL 19 N -0.07 1.22 -0.18 2.04 2.07 -1.83 0.12 116.25 119.62 2kxg h VAL 19 Ca -0.09 -0.61 -0.16 0.00 0.82 0.00 0.00 66.70 66.66 2kxg h VAL 19 Cb 1.42 0.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.58 2kxg h VAL 19 CO 0.14 0.25 -0.56 0.07 0.02 0.00 0.00 177.57 177.50 2kxg h LYS 20 N 0.92 0.54 0.02 1.57 5.09 -1.41 0.35 116.57 123.66 2kxg h LYS 20 Ca 0.23 -0.34 -0.26 0.00 0.09 0.00 0.00 60.65 60.37 2kxg h LYS 20 Cb 0.10 0.04 0.01 0.00 0.10 0.00 0.00 32.23 32.48 2kxg h LYS 20 CO -0.03 0.95 -1.04 1.05 -2.09 0.00 0.00 179.45 178.29 2kxg h GLU 21 N 0.41 0.57 -0.01 0.07 4.11 -1.28 -2.41 114.58 116.05 2kxg h GLU 21 Ca 0.01 -0.64 -0.19 0.00 0.07 0.00 0.00 59.36 58.60 2kxg h GLU 21 Cb 1.10 0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.52 2kxg h GLU 21 CO 0.10 1.25 -0.83 0.82 0.07 0.00 0.00 179.01 180.42 2kxg h ILE 22 N 0.31 1.48 0.06 -1.06 2.04 -0.78 -2.37 117.51 117.19 2kxg h ILE 22 Ca -0.12 -2.53 -0.00 0.00 1.00 0.00 0.00 64.86 63.21 2kxg h ILE 22 Cb 1.69 2.40 0.00 0.00 -0.74 0.00 0.00 36.82 40.17 2kxg h ILE 22 CO 0.19 0.74 -0.03 0.00 0.00 0.00 0.00 178.15 179.05 2kxg h ALA 23 N 1.02 -0.08 -0.73 1.87 0.00 -0.97 -2.11 119.26 118.26 2kxg h ALA 23 Ca -0.04 -0.23 0.07 0.00 0.00 0.00 0.00 54.91 54.71 2kxg h ALA 23 Cb 1.44 0.03 -0.06 0.00 0.00 0.00 0.00 17.79 19.20 2kxg h ALA 23 CO 0.13 -0.30 0.41 1.05 0.00 0.00 0.00 179.25 180.54 2kxg h GLU 24 N -0.57 0.71 -0.88 0.00 4.11 -1.51 0.76 114.58 117.20 2kxg h GLU 24 Ca -0.01 -0.04 0.07 0.00 0.07 0.00 0.00 59.36 59.45 2kxg h GLU 24 Cb 0.49 -0.16 -0.06 0.00 0.50 0.00 0.00 28.75 29.53 2kxg h GLU 24 CO 0.01 0.47 0.57 0.35 0.07 0.00 0.00 179.01 180.49 2kxg h PHE 25 N 0.73 1.00 -0.48 2.06 3.04 -1.39 -0.76 116.94 121.14 2kxg h PHE 25 Ca 0.34 0.03 0.05 0.00 3.98 0.00 0.00 57.97 62.36 2kxg h PHE 25 Cb 0.25 -0.33 -0.04 0.00 2.56 0.00 0.00 35.95 38.39 2kxg h PHE 25 CO -0.07 0.52 0.23 0.00 -2.02 0.00 0.00 178.31 176.96 2kxg h ALA 26 N 1.53 0.60 -0.21 2.41 0.00 -0.14 0.15 119.26 123.60 2kxg h ALA 26 Ca 0.38 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.24 2kxg h ALA 26 Cb 0.22 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 2kxg h ALA 26 CO -0.14 -0.13 -0.16 1.25 0.00 0.00 0.00 179.25 180.06 2kxg h LEU 27 N 0.45 0.51 -1.04 0.00 5.85 -0.89 -2.98 115.31 117.21 2kxg h LEU 27 Ca 0.21 -0.45 0.00 0.00 0.84 0.00 0.00 57.88 58.48 2kxg h LEU 27 Cb 0.14 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.03 2kxg h LEU 27 CO -0.16 0.85 0.00 0.07 -0.34 0.00 0.00 178.44 178.86 2kxg h LYS 28 N 0.17 0.00 0.17 1.25 2.10 -0.94 -3.19 116.57 116.13 2kxg h LYS 28 Ca 0.04 0.00 -0.34 0.00 -2.00 0.00 0.00 60.65 58.35 2kxg h LYS 28 Cb 0.69 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.02 2kxg h LYS 28 CO 0.04 0.00 -1.65 0.37 -2.00 0.00 0.00 179.45 176.21 2kxg h GLN 29 N 0.00 0.37 -5.22 0.07 5.75 -0.65 -3.44 115.11 111.98 2kxg h GLN 29 Ca 0.00 -0.63 -0.61 0.00 -0.15 0.00 0.00 58.65 57.26 2kxg h GLN 29 Cb 0.49 0.23 -0.13 0.00 1.07 0.00 0.00 27.48 29.15 2kxg h GLN 29 CO 0.00 1.27 -0.38 -1.58 -2.65 0.00 0.00 178.83 175.49 2kxg s HIS 30 N -2.59 3.34 -0.30 3.99 2.46 -1.13 -4.92 115.29 116.13 2kxg s HIS 30 Ca -0.13 0.38 0.11 0.00 0.47 0.00 0.00 55.06 55.89 2kxg s HIS 30 Cb 0.06 -2.38 0.35 0.00 -0.13 0.00 0.00 32.58 30.48 2kxg s HIS 30 CO 0.87 0.03 1.40 0.00 -2.47 0.00 0.00 174.74 174.56 2kxg n ALA 31 N 4.39 2.12 0.13 1.58 0.00 -1.26 -4.85 120.51 122.61 2kxg n ALA 31 Ca -0.12 -0.89 -0.21 0.00 0.00 0.00 0.00 53.44 52.22 2kxg n ALA 31 Cb 0.52 -0.80 -0.15 0.00 0.00 0.00 0.00 19.45 19.02 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 0.95 0.44 0.00 0.00 4.81 -1.98 -3.33 114.58 115.46 2kxg h GLU 32 Ca -0.38 -0.73 0.00 0.00 -0.13 0.00 0.00 59.36 58.11 2kxg h GLU 32 Cb 1.26 0.27 0.00 0.00 0.63 0.00 0.00 28.75 30.91 2kxg h GLU 32 CO -0.16 1.35 -1.28 1.04 -0.73 0.00 0.00 179.01 179.23 2kxg n GLN 33 N -3.65 0.43 -1.94 1.92 6.02 -1.26 -5.05 117.38 113.84 2kxg n GLN 33 Ca -0.13 -0.03 -0.00 0.00 -0.01 0.00 0.00 57.00 56.82 2kxg n GLN 33 Cb 1.06 -1.61 -0.00 0.00 1.02 0.00 0.00 30.24 30.71 2kxg n GLN 33 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 2kxg n ASN 34 N -2.14 -3.78 -4.10 1.08 5.15 -1.25 -5.11 115.26 105.11 2kxg n ASN 34 Ca 0.00 0.53 -0.08 0.00 -0.60 0.00 0.00 54.58 54.43 2kxg n ASN 34 Cb 0.49 -2.61 -0.10 0.00 -0.53 0.00 0.00 39.78 37.03 2kxg n ASN 34 CO 0.00 0.00 0.00 -1.48 1.40 0.00 0.00 177.26 177.18 2kxg s LEU 35 N -0.55 2.04 -0.14 1.20 2.34 -1.26 -4.97 118.68 117.34 2kxg s LEU 35 Ca -0.02 -1.07 0.02 0.00 0.06 0.00 0.00 54.13 53.13 2kxg s LEU 35 Cb 0.00 0.34 0.01 0.00 -0.56 0.00 0.00 46.19 45.98 2kxg s LEU 35 CO 0.29 -0.68 -0.21 -0.63 -1.06 0.00 0.00 176.35 174.06 2kxg s ILE 36 N -3.98 2.10 -0.26 1.48 1.01 -0.80 -4.99 121.20 115.76 2kxg s ILE 36 Ca 0.15 -0.96 -0.26 0.00 0.00 0.00 0.00 60.65 59.58 2kxg s ILE 36 Cb 0.07 -1.84 0.00 0.00 0.01 0.00 0.00 42.46 40.70 2kxg s ILE 36 CO -0.04 0.55 0.90 -0.22 0.00 0.00 0.00 174.94 176.12 2kxg s LEU 37 N 0.84 4.06 0.40 2.97 2.96 -1.26 1.00 118.68 129.65 2kxg s LEU 37 Ca -0.06 1.03 0.12 0.00 -0.22 0.00 0.00 54.13 55.00 2kxg s LEU 37 Cb -0.15 -3.29 0.82 0.00 0.50 0.00 0.00 46.19 44.07 2kxg s LEU 37 CO -0.02 -0.62 1.90 0.00 -1.32 0.00 0.00 176.35 176.29 2kxg h ALA 38 N 7.78 1.52 0.00 5.97 0.00 0.81 -3.47 119.26 131.86 2kxg h ALA 38 Ca -0.22 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.44 2kxg h ALA 38 Cb 1.08 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.81 2kxg h ALA 38 CO 0.92 0.36 0.00 0.41 0.00 0.00 0.00 179.25 180.94 2kxg n GLY 39 N -0.76 2.78 3.72 0.00 0.00 -1.03 -5.00 105.19 104.90 2kxg n GLY 39 Ca -0.02 -1.18 -0.42 0.00 0.00 0.00 0.00 46.02 44.40 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 3.21 -0.07 1.61 1.01 -1.26 -1.87 120.40 121.03 2kxg s VAL 40 Ca 0.00 0.88 -0.08 0.00 0.00 0.00 0.00 61.98 62.77 2kxg s VAL 40 Cb 0.00 -3.56 -0.04 0.00 0.00 0.00 0.00 36.38 32.78 2kxg s VAL 40 CO 0.00 0.07 -0.18 0.47 0.00 0.00 0.00 175.10 175.46 2kxg n ASP 41 N 3.91 1.36 -3.79 3.32 9.92 -1.17 -4.90 116.55 125.21 2kxg n ASP 41 Ca 0.12 0.22 -0.11 0.00 -0.53 0.00 0.00 54.79 54.48 2kxg n ASP 41 Cb 0.42 -0.50 -0.08 0.00 -0.64 0.00 0.00 41.12 40.32 2kxg n ASP 41 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2kxg s ALA 42 N -2.40 -0.58 0.29 2.24 0.00 -0.15 -5.01 121.76 116.16 2kxg s ALA 42 Ca -0.16 -0.08 -0.11 0.00 0.00 0.00 0.00 51.96 51.61 2kxg s ALA 42 Cb 0.04 0.29 0.01 0.00 0.00 0.00 0.00 23.12 23.46 2kxg s ALA 42 CO 0.23 -0.39 0.54 0.20 0.00 0.00 0.00 175.76 176.34 2kxg s GLY 43 N -2.03 0.69 0.08 0.00 0.00 -1.26 0.54 107.32 105.34 2kxg s GLY 43 Ca -0.05 -0.97 -0.09 0.00 0.00 0.00 0.00 44.72 43.61 2kxg s GLY 43 CO -0.03 -0.63 0.19 1.20 0.00 0.00 0.00 173.10 173.83 2kxg s GLN 44 N -3.53 0.83 -0.07 2.90 -0.21 0.50 -1.66 119.66 118.41 2kxg s GLN 44 Ca 0.22 -0.93 -0.03 0.00 0.02 0.00 0.00 55.36 54.64 2kxg s GLN 44 Cb -0.02 0.34 0.04 0.00 1.00 0.00 0.00 33.01 34.37 2kxg s GLN 44 CO 0.12 -0.26 0.16 0.42 -2.12 0.00 0.00 175.29 173.61 2kxg s ILE 45 N -3.75 -0.04 -0.29 1.08 1.01 -1.26 -0.84 121.20 117.10 2kxg s ILE 45 Ca 0.04 0.16 -0.07 0.00 0.00 0.00 0.00 60.65 60.77 2kxg s ILE 45 Cb 0.04 -0.26 0.00 0.00 0.01 0.00 0.00 42.46 42.26 2kxg s ILE 45 CO -0.10 0.06 0.09 -0.63 0.00 0.00 0.00 174.94 174.36 2kxg s ILE 46 N 1.06 4.07 0.13 2.92 1.01 0.21 -5.01 121.20 125.59 2kxg s ILE 46 Ca -0.08 -0.60 0.01 0.00 0.00 0.00 0.00 60.65 59.98 2kxg s ILE 46 Cb -0.10 -3.07 -0.04 0.00 0.01 0.00 0.00 42.46 39.25 2kxg s ILE 46 CO -0.06 0.11 -0.01 -1.59 0.00 0.00 0.00 174.94 173.39 2kxg s LYS 47 N 1.53 0.93 0.00 2.79 -2.85 -1.26 -2.57 119.74 118.31 2kxg s LYS 47 Ca 0.03 -1.42 0.00 0.00 -1.00 0.00 0.00 55.97 53.58 2kxg s LYS 47 Cb -0.17 -0.10 0.00 0.00 -2.06 0.00 0.00 37.83 35.50 2kxg s LYS 47 CO 0.03 -0.11 0.00 0.41 0.10 0.00 0.00 175.35 175.77 2kxg n GLY 48 N -0.11 -0.13 3.36 0.59 0.00 -1.26 -5.06 105.19 102.57 2kxg n GLY 48 Ca -0.09 0.14 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 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 0.00 4.59 -0.33 -0.61 1.01 -1.26 -5.05 121.20 119.55 2kxg s ILE 49 Ca 0.00 -0.99 -0.29 0.00 0.00 0.00 0.00 60.65 59.37 2kxg s ILE 49 Cb 0.00 -3.64 0.02 0.00 0.01 0.00 0.00 42.46 38.85 2kxg s ILE 49 CO 0.00 -0.33 1.08 -2.16 0.00 0.00 0.00 174.94 173.53 2kxg s PRO 50 N 1.54 4.04 -0.12 2.79 0.04 -1.26 -4.83 135.00 137.20 2kxg s PRO 50 Ca 0.02 1.04 0.18 0.00 0.04 0.00 0.00 61.00 62.28 2kxg s PRO 50 Cb -0.20 -3.75 0.27 0.00 0.04 0.00 0.00 34.50 30.85 2kxg s PRO 50 CO 0.06 -0.94 1.14 1.58 0.04 0.00 0.00 177.00 178.88 2kxg n HIS 51 N 6.95 0.00 -2.80 0.56 -0.00 -1.26 -4.94 115.22 113.73 2kxg n HIS 51 Ca 0.12 -0.93 -0.09 0.00 0.46 0.00 0.00 57.72 57.28 2kxg n HIS 51 Cb 0.47 -0.14 0.03 0.00 -0.12 0.00 0.00 29.99 30.23 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 -1.33 -1.02 -1.51 1.57 -0.00 -1.26 -4.87 117.44 109.01 2kxg n TRP 52 Ca 0.15 0.33 0.07 0.00 -0.00 0.00 0.00 57.50 58.05 2kxg n TRP 52 Cb 0.64 -2.53 0.16 0.00 -0.00 0.00 0.00 31.31 29.58 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 -0.17 1.79 -4.58 5.87 9.92 -1.26 -3.40 116.55 124.72 2kxg n ASP 53 Ca -0.01 -3.42 -0.47 0.00 -0.53 0.00 0.00 54.79 50.36 2kxg n ASP 53 Cb 0.53 -0.47 -0.03 0.00 -0.64 0.00 0.00 41.12 40.52 2kxg n ASP 53 CO 0.00 0.00 0.00 0.59 0.13 0.00 0.00 177.20 177.92 2kxg n ASN 54 N -1.05 1.33 -4.68 -2.24 3.02 -1.26 -4.63 115.26 105.75 2kxg n ASN 54 Ca 0.16 1.15 -0.36 0.00 -0.03 0.00 0.00 54.58 55.51 2kxg n ASN 54 Cb 0.71 -1.25 -0.09 0.00 -0.61 0.00 0.00 39.78 38.54 2kxg n ASN 54 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 2kxg s TYR 55 N -0.51 3.34 0.01 3.10 2.02 -1.06 -1.99 117.35 122.26 2kxg s TYR 55 Ca 0.68 0.26 0.03 0.00 -0.37 0.00 0.00 57.07 57.66 2kxg s TYR 55 Cb -0.79 -2.25 -0.04 0.00 -0.40 0.00 0.00 41.96 38.49 2kxg s TYR 55 CO 0.55 0.12 -0.03 0.71 -1.57 0.00 0.00 175.55 175.33 2kxg s TYR 56 N 0.88 2.98 -0.17 2.71 1.51 0.11 -0.62 117.35 124.75 2kxg s TYR 56 Ca 0.08 0.02 -0.04 0.00 -1.01 0.00 0.00 57.07 56.12 2kxg s TYR 56 Cb -0.13 -1.63 0.08 0.00 -0.11 0.00 0.00 41.96 40.17 2kxg s TYR 56 CO 0.03 0.42 0.19 1.21 -1.11 0.00 0.00 175.55 176.29 2kxg s ASN 57 N -1.54 1.36 0.20 2.29 3.04 -0.02 -0.44 114.94 119.83 2kxg s ASN 57 Ca 0.19 -0.14 -0.00 0.00 0.04 0.00 0.00 52.86 52.94 2kxg s ASN 57 Cb -0.11 0.28 -0.04 0.00 -1.54 0.00 0.00 41.25 39.84 2kxg s ASN 57 CO 0.09 -0.31 0.10 -0.76 -3.04 0.00 0.00 177.10 173.18 2kxg s LEU 58 N 2.30 1.45 -0.13 3.21 1.02 -0.97 0.19 118.68 125.75 2kxg s LEU 58 Ca 0.05 -1.34 0.00 0.00 0.02 0.00 0.00 54.13 52.86 2kxg s LEU 58 Cb -0.15 0.24 0.02 0.00 0.02 0.00 0.00 46.19 46.32 2kxg s LEU 58 CO -0.10 -0.77 -0.11 -0.63 0.02 0.00 0.00 176.35 174.75 2kxg s ILE 59 N -4.00 1.32 0.26 -0.59 -1.09 0.19 -1.86 121.20 115.42 2kxg s ILE 59 Ca 0.35 -0.48 0.06 0.00 -2.23 0.00 0.00 60.65 58.35 2kxg s ILE 59 Cb 0.07 -1.27 -0.05 0.00 -1.58 0.00 0.00 42.46 39.63 2kxg s ILE 59 CO 0.10 0.42 -0.06 -0.76 -1.23 0.00 0.00 174.94 173.41 2kxg s LEU 60 N 1.53 2.44 0.01 2.97 1.02 -0.76 -0.97 118.68 124.92 2kxg s LEU 60 Ca 0.04 -1.17 -0.12 0.00 0.02 0.00 0.00 54.13 52.90 2kxg s LEU 60 Cb -0.13 -0.56 -0.05 0.00 0.02 0.00 0.00 46.19 45.46 2kxg s LEU 60 CO -0.09 -0.35 0.37 -0.44 0.02 0.00 0.00 176.35 175.87 2kxg s SER 61 N -3.39 6.71 -0.05 2.29 0.01 -0.78 -1.26 113.70 117.22 2kxg s SER 61 Ca 0.28 0.85 -0.18 0.00 1.31 0.00 0.00 55.95 58.21 2kxg s SER 61 Cb 0.03 -2.21 0.04 0.00 0.21 0.00 0.00 66.02 64.09 2kxg s SER 61 CO 0.10 0.29 0.40 0.00 0.41 0.00 0.00 173.24 174.44 2kxg s ALA 62 N -1.18 -1.03 0.17 1.44 0.00 -0.28 0.13 121.76 121.02 2kxg s ALA 62 Ca 0.26 0.69 -0.12 0.00 0.00 0.00 0.00 51.96 52.78 2kxg s ALA 62 Cb -0.15 -0.09 0.01 0.00 0.00 0.00 0.00 23.12 22.89 2kxg s ALA 62 CO 0.14 -0.27 0.37 -1.59 0.00 0.00 0.00 175.76 174.40 2kxg s LYS 63 N -1.01 1.21 0.02 0.00 0.00 0.28 -1.34 119.74 118.91 2kxg s LYS 63 Ca -0.11 -1.04 0.23 0.00 0.00 0.00 0.00 55.97 55.06 2kxg s LYS 63 Cb -0.04 0.43 0.16 0.00 0.00 0.00 0.00 37.83 38.38 2kxg s LYS 63 CO 0.05 -0.47 1.15 0.72 0.00 0.00 0.00 175.35 176.79 2kxg n HIS 64 N -0.25 0.10 -3.75 1.78 8.25 -1.26 -1.90 115.22 118.18 2kxg n HIS 64 Ca -0.09 0.03 -0.13 0.00 -0.26 0.00 0.00 57.72 57.27 2kxg n HIS 64 Cb 0.63 -0.25 -0.10 0.00 1.12 0.00 0.00 29.99 31.38 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 -3.33 -0.31 0.53 0.41 1.04 -1.26 -4.92 113.70 105.85 2kxg s SER 65 Ca 0.08 0.51 0.31 0.00 0.48 0.00 0.00 55.95 57.33 2kxg s SER 65 Cb 0.16 0.59 1.45 0.00 0.10 0.00 0.00 66.02 68.32 2kxg s SER 65 CO 0.78 -0.22 2.04 1.55 0.98 0.00 0.00 173.24 178.37 2kxg h PRO 66 N 5.05 0.00 -0.13 4.02 0.13 -1.96 -2.62 132.00 136.49 2kxg h PRO 66 Ca -0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 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 0.32 0.10 0.00 0.72 -0.23 0.00 0.00 178.00 178.91 2kxg n HIS 67 N -3.38 0.16 -4.41 1.56 8.25 -1.26 -4.92 115.22 111.22 2kxg n HIS 67 Ca -0.01 -0.08 -0.20 0.00 -0.26 0.00 0.00 57.72 57.17 2kxg n HIS 67 Cb 0.27 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.28 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 -1.84 1.53 1.09 -0.41 8.01 -0.99 -5.15 118.70 120.95 2kxg s GLU 68 Ca 0.34 -1.80 -0.16 0.00 0.01 0.00 0.00 54.97 53.35 2kxg s GLU 68 Cb 0.18 -0.90 0.12 0.00 -4.31 0.00 0.00 34.13 29.22 2kxg s GLU 68 CO 0.28 -0.08 0.25 1.19 0.01 0.00 0.00 175.26 176.91 2kxg n PHE 69 N -0.58 -1.35 -4.85 1.61 3.01 -1.26 -4.83 117.46 109.21 2kxg n PHE 69 Ca -0.04 0.12 -0.27 0.00 1.01 0.00 0.00 57.45 58.27 2kxg n PHE 69 Cb 0.65 -1.64 -0.16 0.00 -0.01 0.00 0.00 39.48 38.32 2kxg n PHE 69 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 2kxg s SER 70 N -1.97 2.21 0.38 4.37 0.01 -1.26 -4.61 113.70 112.83 2kxg s SER 70 Ca 0.58 -0.37 0.08 0.00 1.31 0.00 0.00 55.95 57.55 2kxg s SER 70 Cb -0.16 -0.71 -0.03 0.00 0.21 0.00 0.00 66.02 65.34 2kxg s SER 70 CO 0.66 0.14 0.31 -0.54 0.41 0.00 0.00 173.24 174.22 2kxg s LYS 71 N 0.15 2.55 0.30 12.44 -0.14 -0.45 -4.78 119.74 129.80 2kxg s LYS 71 Ca -0.07 -1.49 -0.11 0.00 -1.36 0.00 0.00 55.97 52.94 2kxg s LYS 71 Cb -0.13 -2.35 -0.07 0.00 -1.68 0.00 0.00 37.83 33.60 2kxg s LYS 71 CO 0.03 -0.07 0.65 -0.06 -0.76 0.00 0.00 175.35 175.15 2kxg s PHE 72 N -2.43 3.42 -0.04 3.18 0.40 -1.26 -1.12 117.98 120.13 2kxg s PHE 72 Ca 0.44 1.00 -0.03 0.00 -0.60 0.00 0.00 56.93 57.75 2kxg s PHE 72 Cb -0.03 -2.37 0.01 0.00 0.51 0.00 0.00 43.02 41.14 2kxg s PHE 72 CO 0.26 0.13 0.09 0.71 0.70 0.00 0.00 175.22 177.12 2kxg s TYR 73 N -2.00 -0.10 -0.23 0.36 1.51 -0.39 0.25 117.35 116.76 2kxg s TYR 73 Ca 0.50 0.26 -0.05 0.00 -1.01 0.00 0.00 57.07 56.77 2kxg s TYR 73 Cb -0.11 0.00 -0.01 0.00 -0.11 0.00 0.00 41.96 41.74 2kxg s TYR 73 CO 0.22 -0.06 -0.02 1.21 -1.11 0.00 0.00 175.55 175.79 2kxg s ASN 74 N 0.25 4.48 0.07 2.29 3.84 0.12 -1.83 114.94 124.16 2kxg s ASN 74 Ca -0.02 -0.38 0.05 0.00 0.21 0.00 0.00 52.86 52.72 2kxg s ASN 74 Cb -0.03 -1.78 -0.03 0.00 -0.55 0.00 0.00 41.25 38.87 2kxg s ASN 74 CO -0.01 -0.03 -0.14 -0.69 -2.79 0.00 0.00 177.10 173.44 2kxg s VAL 75 N 1.50 1.08 -0.16 -5.21 1.01 -0.78 -0.51 120.40 117.34 2kxg s VAL 75 Ca 0.06 -1.26 -0.04 0.00 0.00 0.00 0.00 61.98 60.74 2kxg s VAL 75 Cb -0.15 -1.04 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 2kxg s VAL 75 CO -0.02 -0.21 -0.04 -0.69 0.00 0.00 0.00 175.10 174.14 2kxg s VAL 76 N -1.24 3.86 0.05 2.92 1.01 0.17 -2.29 120.40 124.89 2kxg s VAL 76 Ca -0.02 -0.37 0.06 0.00 0.00 0.00 0.00 61.98 61.65 2kxg s VAL 76 Cb -0.10 -2.69 -0.02 0.00 0.00 0.00 0.00 36.38 33.57 2kxg s VAL 76 CO 0.02 0.49 -0.16 0.68 0.00 0.00 0.00 175.10 176.14 2kxg s VAL 77 N 0.38 1.26 -0.14 2.92 -7.23 0.42 -0.12 120.40 117.88 2kxg s VAL 77 Ca -0.04 -1.15 0.02 0.00 -1.81 0.00 0.00 61.98 59.00 2kxg s VAL 77 Cb -0.14 -1.14 0.00 0.00 0.56 0.00 0.00 36.38 35.66 2kxg s VAL 77 CO 0.03 -0.02 -0.20 -0.22 -0.31 0.00 0.00 175.10 174.38 2kxg s LEU 78 N -1.34 2.25 -0.12 1.32 2.96 0.14 0.10 118.68 123.98 2kxg s LEU 78 Ca 0.02 -0.54 -0.21 0.00 -0.22 0.00 0.00 54.13 53.18 2kxg s LEU 78 Cb -0.09 -1.48 -0.03 0.00 0.50 0.00 0.00 46.19 45.09 2kxg s LEU 78 CO 0.02 0.10 0.62 -0.70 -1.32 0.00 0.00 176.35 175.07 2kxg s GLU 79 N 0.71 4.34 -0.08 1.98 2.12 -0.84 -0.83 118.70 126.10 2kxg s GLU 79 Ca -0.09 0.69 0.03 0.00 0.36 0.00 0.00 54.97 55.96 2kxg s GLU 79 Cb -0.16 -3.48 0.01 0.00 0.26 0.00 0.00 34.13 30.76 2kxg s GLU 79 CO 0.01 -0.00 -0.17 0.21 -0.54 0.00 0.00 175.26 174.77 2kxg s LYS 80 N 1.09 2.26 -0.08 4.30 2.20 -0.91 -4.05 119.74 124.55 2kxg s LYS 80 Ca 0.32 -0.61 0.01 0.00 -0.36 0.00 0.00 55.97 55.32 2kxg s LYS 80 Cb -0.16 -1.78 -0.25 0.00 -1.51 0.00 0.00 37.83 34.12 2kxg s LYS 80 CO 0.14 0.10 0.54 0.00 -0.36 0.00 0.00 175.35 175.76 2kxg h ALA 81 N 6.84 0.54 -0.49 3.13 0.00 -1.80 -2.43 119.26 125.05 2kxg h ALA 81 Ca -0.26 -1.38 -0.02 0.00 0.00 0.00 0.00 54.91 53.24 2kxg h ALA 81 Cb 1.21 0.57 -0.02 0.00 0.00 0.00 0.00 17.79 19.55 2kxg h ALA 81 CO 0.47 1.39 0.21 0.77 0.00 0.00 0.00 179.25 182.10 2kxg h SER 82 N 0.05 0.62 0.34 0.00 0.02 -1.94 -1.45 113.55 111.18 2kxg h SER 82 Ca -0.35 -0.06 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 2kxg h SER 82 Cb 2.03 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 64.41 2kxg h SER 82 CO 0.10 0.55 -0.39 0.47 -1.14 0.00 0.00 176.83 176.42 2kxg n ASP 83 N -4.37 0.81 -3.67 3.07 8.00 -1.26 -4.97 116.55 114.17 2kxg n ASP 83 Ca 0.04 -0.62 -0.22 0.00 0.71 0.00 0.00 54.79 54.69 2kxg n ASP 83 Cb 0.14 0.21 0.05 0.00 -0.02 0.00 0.00 41.12 41.50 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 -1.03 -2.43 -0.90 -2.24 4.13 -0.55 -4.93 115.26 107.31 2kxg n ASN 84 Ca 0.09 -0.74 0.00 0.00 1.68 0.00 0.00 54.58 55.61 2kxg n ASN 84 Cb 0.34 -4.35 0.00 0.00 -1.54 0.00 0.00 39.78 34.23 2kxg n ASN 84 CO 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 177.26 177.30 2kxg n SER 85 N -3.03 0.00 -4.90 6.41 2.88 -0.93 -5.05 113.62 109.01 2kxg n SER 85 Ca -0.21 -0.90 -0.20 0.00 -1.33 0.00 0.00 58.87 56.22 2kxg n SER 85 Cb 0.64 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 64.08 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 3.54 -0.11 2.46 2.01 -1.26 -2.15 118.68 123.17 2kxg s LEU 86 Ca 0.00 -0.58 -0.06 0.00 0.01 0.00 0.00 54.13 53.49 2kxg s LEU 86 Cb 0.00 -2.24 0.04 0.00 0.01 0.00 0.00 46.19 44.00 2kxg s LEU 86 CO 0.00 -0.56 0.26 -0.75 1.01 0.00 0.00 176.35 176.31 2kxg s LYS 87 N -4.13 0.24 -0.22 1.70 2.20 -0.01 -4.88 119.74 114.65 2kxg s LYS 87 Ca 0.47 0.50 -0.24 0.00 -0.36 0.00 0.00 55.97 56.34 2kxg s LYS 87 Cb -0.05 -0.04 -0.01 0.00 -1.51 0.00 0.00 37.83 36.21 2kxg s LYS 87 CO 0.28 -0.13 0.78 -1.17 -0.36 0.00 0.00 175.35 174.75 2kxg s LEU 88 N 0.97 4.11 -0.15 5.43 0.20 -1.26 0.25 118.68 128.24 2kxg s LEU 88 Ca -0.07 1.01 -0.15 0.00 0.69 0.00 0.00 54.13 55.61 2kxg s LEU 88 Cb -0.08 -3.12 -0.12 0.00 -0.43 0.00 0.00 46.19 42.44 2kxg s LEU 88 CO -0.06 -0.43 0.20 0.58 -0.29 0.00 0.00 176.35 176.35 2kxg h VAL 89 N 5.32 0.68 -1.96 1.68 2.07 -0.86 -3.47 116.25 119.71 2kxg h VAL 89 Ca -0.26 -1.64 0.00 0.00 0.82 0.00 0.00 66.70 65.62 2kxg h VAL 89 Cb 1.11 1.41 -0.22 0.00 -1.52 0.00 0.00 31.29 32.08 2kxg h VAL 89 CO 0.84 0.23 0.10 0.00 0.02 0.00 0.00 177.57 178.76 2kxg s ALA 90 N -2.46 -1.87 -0.19 1.67 0.00 -0.94 -4.98 121.76 112.98 2kxg s ALA 90 Ca -0.16 2.25 -0.06 0.00 0.00 0.00 0.00 51.96 53.99 2kxg s ALA 90 Cb 0.01 -1.35 -0.03 0.00 0.00 0.00 0.00 23.12 21.75 2kxg s ALA 90 CO 0.38 -0.36 0.03 0.12 0.00 0.00 0.00 175.76 175.93 2kxg s PHE 91 N 1.10 3.12 0.04 0.00 2.19 -1.26 -0.65 117.98 122.51 2kxg s PHE 91 Ca -0.06 -0.22 0.04 0.00 0.33 0.00 0.00 56.93 57.02 2kxg s PHE 91 Cb -0.05 -2.08 -0.02 0.00 -1.31 0.00 0.00 43.02 39.56 2kxg s PHE 91 CO -0.11 -0.08 -0.11 0.08 1.83 0.00 0.00 175.22 176.82 2kxg s VAL 92 N 0.75 0.88 -0.01 3.12 1.01 0.34 -5.00 120.40 121.49 2kxg s VAL 92 Ca 0.02 -1.02 -0.16 0.00 0.00 0.00 0.00 61.98 60.82 2kxg s VAL 92 Cb -0.14 -0.85 -0.06 0.00 0.00 0.00 0.00 36.38 35.34 2kxg s VAL 92 CO 0.02 -0.15 0.44 -2.16 0.00 0.00 0.00 175.10 173.26 2kxg s PRO 93 N -1.31 4.03 -0.39 2.72 0.04 -1.26 0.13 135.00 138.97 2kxg s PRO 93 Ca -0.03 0.47 0.06 0.00 0.04 0.00 0.00 61.00 61.55 2kxg s PRO 93 Cb -0.08 -3.26 0.70 0.00 0.04 0.00 0.00 34.50 31.89 2kxg s PRO 93 CO 0.01 0.60 1.86 1.28 0.04 0.00 0.00 177.00 180.79 2kxg n LEU 94 N 2.10 6.43 0.00 -3.56 7.99 0.14 -4.70 117.00 125.39 2kxg n LEU 94 Ca -0.12 -3.40 0.00 0.00 -0.01 0.00 0.00 56.01 52.48 2kxg n LEU 94 Cb 0.52 -0.80 0.00 0.00 -0.11 0.00 0.00 43.42 43.03 2kxg n LEU 94 CO 0.39 0.93 0.00 2.22 -1.51 0.00 0.00 177.39 179.42