#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 4.69 0.13 1.61 0.04 -1.26 -5.07 135.00 135.14 2kxg s PRO 2 Ca 0.00 1.50 0.10 0.00 0.04 0.00 0.00 61.00 62.65 2kxg s PRO 2 Cb 0.00 -3.35 -0.04 0.00 0.04 0.00 0.00 34.50 31.15 2kxg s PRO 2 CO 0.00 0.20 -0.25 0.20 0.04 0.00 0.00 177.00 177.19 2kxg s GLY 3 N -0.08 1.49 0.51 0.56 0.00 -1.26 -5.15 107.32 103.39 2kxg s GLY 3 Ca 0.47 -1.42 -0.02 0.00 0.00 0.00 0.00 44.72 43.75 2kxg s GLY 3 CO 0.31 -1.41 0.77 2.56 0.00 0.00 0.00 173.10 175.33 2kxg s PRO 4 N -2.06 2.99 -0.19 2.90 0.04 -1.26 -5.05 135.00 132.37 2kxg s PRO 4 Ca 0.12 -0.30 -0.06 0.00 0.04 0.00 0.00 61.00 60.80 2kxg s PRO 4 Cb -0.10 -2.44 -0.09 0.00 0.04 0.00 0.00 34.50 31.91 2kxg s PRO 4 CO 0.06 -0.46 -0.22 0.00 0.04 0.00 0.00 177.00 176.42 2kxg n ALA 5 N -2.29 1.72 -1.96 8.56 0.00 -1.26 -4.73 120.51 120.54 2kxg n ALA 5 Ca 0.03 -0.76 -0.00 0.00 0.00 0.00 0.00 53.44 52.70 2kxg n ALA 5 Cb 0.58 0.20 0.12 0.00 0.00 0.00 0.00 19.45 20.35 2kxg n ALA 5 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 2kxg n ILE 6 N -3.60 1.73 0.00 0.00 -5.35 -1.26 -5.02 119.36 105.87 2kxg n ILE 6 Ca -0.36 -2.92 0.00 0.00 -0.27 0.00 0.00 62.75 59.20 2kxg n ILE 6 Cb 0.79 -0.02 0.00 0.00 -1.74 0.00 0.00 39.64 38.67 2kxg n ILE 6 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2kxg n GLY 7 N -0.66 0.60 3.04 3.28 0.00 -1.26 -5.12 105.19 105.07 2kxg n GLY 7 Ca 0.20 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.05 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 2.28 0.62 -0.06 1.61 2.02 -1.26 -5.14 118.70 118.77 2kxg s GLU 8 Ca 0.00 -0.49 -0.04 0.00 0.02 0.00 0.00 54.97 54.46 2kxg s GLU 8 Cb 0.00 -0.54 -0.04 0.00 0.10 0.00 0.00 34.13 33.65 2kxg s GLU 8 CO 0.00 0.14 0.14 0.08 0.02 0.00 0.00 175.26 175.64 2kxg s VAL 9 N -0.64 5.32 0.07 2.63 1.01 -1.26 -4.96 120.40 122.56 2kxg s VAL 9 Ca -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 61.98 61.96 2kxg s VAL 9 Cb -0.06 -3.40 -0.03 0.00 0.00 0.00 0.00 36.38 32.89 2kxg s VAL 9 CO 0.00 0.46 -0.12 0.27 0.00 0.00 0.00 175.10 175.71 2kxg s ILE 10 N -1.17 0.95 0.00 2.22 -0.00 -1.26 -5.15 121.20 116.79 2kxg s ILE 10 Ca 0.21 -1.31 0.00 0.00 -0.00 0.00 0.00 60.65 59.56 2kxg s ILE 10 Cb -0.12 -1.01 0.00 0.00 -0.00 0.00 0.00 42.46 41.33 2kxg s ILE 10 CO 0.12 -0.32 0.00 0.61 -0.00 0.00 0.00 174.94 175.35 2kxg n GLY 11 N 1.20 4.29 3.99 6.27 0.00 -1.26 -4.92 105.19 114.77 2kxg n GLY 11 Ca -0.21 -1.20 -0.19 0.00 0.00 0.00 0.00 46.02 44.41 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 -1.79 3.63 0.33 -0.61 -0.00 -0.74 -4.90 121.20 117.13 2kxg s ILE 12 Ca 0.00 -0.87 -0.07 0.00 -0.00 0.00 0.00 60.65 59.71 2kxg s ILE 12 Cb 0.00 -3.27 -0.06 0.00 -0.00 0.00 0.00 42.46 39.13 2kxg s ILE 12 CO 0.00 -0.13 0.63 -0.55 -0.00 0.00 0.00 174.94 174.89 2kxg s SER 13 N -4.26 6.49 0.55 4.36 0.15 -1.26 -4.40 113.70 115.34 2kxg s SER 13 Ca 0.50 0.89 0.31 0.00 0.70 0.00 0.00 55.95 58.34 2kxg s SER 13 Cb -0.10 -2.22 1.61 0.00 -1.71 0.00 0.00 66.02 63.60 2kxg s SER 13 CO 0.34 -0.26 2.11 1.62 1.20 0.00 0.00 173.24 178.25 2kxg h VAL 14 N 1.32 0.39 -0.95 4.45 3.04 -1.95 -2.45 116.25 120.09 2kxg h VAL 14 Ca -0.47 -0.43 0.20 0.00 -1.01 0.00 0.00 66.70 64.99 2kxg h VAL 14 Cb 1.19 1.30 -0.08 0.00 -2.01 0.00 0.00 31.29 31.69 2kxg h VAL 14 CO 0.65 0.08 0.61 -1.13 -1.01 0.00 0.00 177.57 176.77 2kxg h ASN 15 N 0.00 0.55 -2.00 3.17 -0.73 -2.01 -3.40 115.58 111.16 2kxg h ASN 15 Ca -0.00 0.06 -0.58 0.00 1.87 0.00 0.00 56.30 57.65 2kxg h ASN 15 Cb 0.30 -0.04 0.00 0.00 0.27 0.00 0.00 38.32 38.85 2kxg h ASN 15 CO 0.01 0.21 1.40 -0.67 -0.37 0.00 0.00 177.43 178.00 2kxg n ASP 16 N -4.60 3.40 0.21 1.15 -0.08 -0.93 -4.86 116.55 110.85 2kxg n ASP 16 Ca 0.21 0.45 0.14 0.00 -1.51 0.00 0.00 54.79 54.07 2kxg n ASP 16 Cb 0.66 -1.51 0.74 0.00 2.34 0.00 0.00 41.12 43.36 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 13.34 0.00 0.02 -0.67 0.13 -1.91 -1.71 132.00 141.20 2kxg h PRO 17 Ca -0.43 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.60 2kxg h PRO 17 Cb 1.25 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.39 2kxg h PRO 17 CO 0.96 0.00 -0.43 0.00 -0.23 0.00 0.00 178.00 178.30 2kxg h ARG 18 N 0.00 0.25 -0.77 0.86 2.47 -1.93 -2.39 114.38 112.88 2kxg h ARG 18 Ca 0.07 -0.30 0.02 0.00 -1.26 0.00 0.00 59.98 58.50 2kxg h ARG 18 Cb 0.29 0.09 -0.04 0.00 -1.65 0.00 0.00 29.97 28.67 2kxg h ARG 18 CO -0.00 1.04 0.50 0.28 0.56 0.00 0.00 179.97 182.35 2kxg h VAL 19 N -0.40 1.17 -0.21 2.04 2.07 -1.80 0.35 116.25 119.46 2kxg h VAL 19 Ca -0.06 -0.35 -0.18 0.00 0.82 0.00 0.00 66.70 66.94 2kxg h VAL 19 Cb 1.21 0.07 -0.00 0.00 -1.52 0.00 0.00 31.29 31.04 2kxg h VAL 19 CO 0.08 0.18 -0.58 0.07 0.02 0.00 0.00 177.57 177.35 2kxg h LYS 20 N 1.01 0.68 0.06 1.57 5.09 -1.41 -0.68 116.57 122.89 2kxg h LYS 20 Ca 0.29 -0.45 -0.26 0.00 0.09 0.00 0.00 60.65 60.32 2kxg h LYS 20 Cb -0.07 0.06 0.01 0.00 0.10 0.00 0.00 32.23 32.33 2kxg h LYS 20 CO -0.08 1.07 -1.10 1.05 -2.09 0.00 0.00 179.45 178.30 2kxg h GLU 21 N 0.52 0.48 -0.01 0.07 4.11 -1.16 -2.44 114.58 116.15 2kxg h GLU 21 Ca 0.00 -0.59 -0.17 0.00 0.07 0.00 0.00 59.36 58.67 2kxg h GLU 21 Cb 1.16 0.19 -0.02 0.00 0.50 0.00 0.00 28.75 30.58 2kxg h GLU 21 CO 0.12 1.23 -0.79 0.82 0.07 0.00 0.00 179.01 180.46 2kxg h ILE 22 N 0.23 1.50 0.13 -1.06 2.04 -0.36 -1.93 117.51 118.07 2kxg h ILE 22 Ca -0.13 -2.53 -0.01 0.00 1.00 0.00 0.00 64.86 63.20 2kxg h ILE 22 Cb 1.76 2.38 0.00 0.00 -0.74 0.00 0.00 36.82 40.22 2kxg h ILE 22 CO 0.20 0.73 -0.06 0.00 0.00 0.00 0.00 178.15 179.02 2kxg h ALA 23 N 1.12 -0.17 -0.87 1.87 0.00 -1.17 -1.89 119.26 118.16 2kxg h ALA 23 Ca -0.02 -0.23 0.10 0.00 0.00 0.00 0.00 54.91 54.75 2kxg h ALA 23 Cb 1.38 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 19.16 2kxg h ALA 23 CO 0.11 -0.33 0.51 1.05 0.00 0.00 0.00 179.25 180.60 2kxg h GLU 24 N -0.70 0.83 -0.82 0.00 4.11 -1.50 0.12 114.58 116.62 2kxg h GLU 24 Ca -0.02 -0.05 0.02 0.00 0.07 0.00 0.00 59.36 59.38 2kxg h GLU 24 Cb 0.52 -0.19 -0.04 0.00 0.50 0.00 0.00 28.75 29.54 2kxg h GLU 24 CO 0.03 0.55 0.54 0.35 0.07 0.00 0.00 179.01 180.55 2kxg h PHE 25 N 0.86 1.01 -0.68 2.06 3.04 -1.32 -1.52 116.94 120.39 2kxg h PHE 25 Ca 0.42 0.02 0.04 0.00 3.98 0.00 0.00 57.97 62.43 2kxg h PHE 25 Cb 0.37 -0.34 -0.05 0.00 2.56 0.00 0.00 35.95 38.49 2kxg h PHE 25 CO -0.05 0.62 0.42 0.00 -2.02 0.00 0.00 178.31 177.29 2kxg h ALA 26 N 1.50 0.90 -0.08 2.41 0.00 0.08 0.22 119.26 124.29 2kxg h ALA 26 Ca 0.31 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.17 2kxg h ALA 26 Cb -0.08 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.51 2kxg h ALA 26 CO -0.07 0.17 -0.07 1.25 0.00 0.00 0.00 179.25 180.53 2kxg h LEU 27 N 0.81 0.20 -1.51 0.00 5.85 -0.94 -3.02 115.31 116.69 2kxg h LEU 27 Ca 0.28 -0.46 -0.04 0.00 0.84 0.00 0.00 57.88 58.50 2kxg h LEU 27 Cb 0.05 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 2kxg h LEU 27 CO -0.12 0.62 -0.21 0.07 -0.34 0.00 0.00 178.44 178.46 2kxg h LYS 28 N -0.22 0.00 0.00 1.25 2.10 -1.11 -2.80 116.57 115.79 2kxg h LYS 28 Ca 0.01 0.00 -0.12 0.00 -2.00 0.00 0.00 60.65 58.54 2kxg h LYS 28 Cb 0.56 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.87 2kxg h LYS 28 CO 0.02 0.21 -0.59 0.37 -2.00 0.00 0.00 179.45 177.45 2kxg h GLN 29 N 0.00 0.00 0.00 0.07 5.75 -0.56 -3.39 115.11 116.98 2kxg h GLN 29 Ca -0.00 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 2kxg h GLN 29 Cb 0.55 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.10 2kxg h GLN 29 CO 0.03 0.59 0.00 1.58 -2.65 0.00 0.00 178.83 178.38 2kxg n HIS 30 N -3.53 0.00 -2.75 3.99 -0.00 -1.05 -4.84 115.22 107.03 2kxg n HIS 30 Ca -0.00 0.00 -0.17 0.00 0.46 0.00 0.00 57.72 58.01 2kxg n HIS 30 Cb 0.66 0.00 -0.00 0.00 -0.12 0.00 0.00 29.99 30.53 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 -0.86 -0.04 1.57 0.00 -1.25 -4.85 120.51 112.07 2kxg n ALA 31 Ca 0.00 0.13 -0.18 0.00 0.00 0.00 0.00 53.44 53.39 2kxg n ALA 31 Cb 0.00 -2.21 -0.14 0.00 0.00 0.00 0.00 19.45 17.10 2kxg n ALA 31 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 2kxg n GLU 32 N -3.22 0.71 0.00 0.00 2.13 -1.26 -4.43 120.64 114.56 2kxg n GLU 32 Ca -0.12 0.22 0.03 0.00 0.66 0.00 0.00 57.16 57.96 2kxg n GLU 32 Cb 0.60 -1.66 -0.00 0.00 0.27 0.00 0.00 31.44 30.65 2kxg n GLU 32 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kxg n GLN 33 N -3.32 2.51 -2.25 5.31 10.64 -1.26 -5.08 117.38 123.94 2kxg n GLN 33 Ca -0.34 -0.46 -0.01 0.00 -1.83 0.00 0.00 57.00 54.37 2kxg n GLN 33 Cb 1.04 -0.97 -0.01 0.00 -0.86 0.00 0.00 30.24 29.44 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 -0.39 -4.83 -4.21 2.61 5.15 -1.26 -5.09 115.26 107.22 2kxg n ASN 34 Ca 0.03 0.89 -0.13 0.00 -0.60 0.00 0.00 54.58 54.78 2kxg n ASN 34 Cb 0.14 -3.72 -0.10 0.00 -0.53 0.00 0.00 39.78 35.57 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 -0.91 2.51 -0.14 1.20 2.34 -1.26 -4.98 118.68 117.44 2kxg s LEU 35 Ca -0.04 -1.01 0.02 0.00 0.06 0.00 0.00 54.13 53.16 2kxg s LEU 35 Cb 0.00 -0.21 0.01 0.00 -0.56 0.00 0.00 46.19 45.43 2kxg s LEU 35 CO 0.50 -0.40 -0.20 -0.63 -1.06 0.00 0.00 176.35 174.56 2kxg s ILE 36 N -3.47 1.92 -0.37 1.48 1.01 -0.87 -4.95 121.20 115.95 2kxg s ILE 36 Ca 0.15 -0.89 -0.20 0.00 0.00 0.00 0.00 60.65 59.71 2kxg s ILE 36 Cb 0.04 -1.71 0.00 0.00 0.01 0.00 0.00 42.46 40.80 2kxg s ILE 36 CO -0.02 0.52 0.59 -0.22 0.00 0.00 0.00 174.94 175.81 2kxg s LEU 37 N 0.91 4.34 0.39 2.97 2.96 -1.26 0.11 118.68 129.10 2kxg s LEU 37 Ca -0.06 -0.01 0.11 0.00 -0.22 0.00 0.00 54.13 53.95 2kxg s LEU 37 Cb -0.15 -2.69 0.79 0.00 0.50 0.00 0.00 46.19 44.64 2kxg s LEU 37 CO -0.03 -0.58 1.89 0.00 -1.32 0.00 0.00 176.35 176.31 2kxg h ALA 38 N 8.53 1.49 0.00 5.97 0.00 0.04 -3.47 119.26 131.82 2kxg h ALA 38 Ca -0.27 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.40 2kxg h ALA 38 Cb 1.11 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.84 2kxg h ALA 38 CO 0.82 0.37 0.00 0.41 0.00 0.00 0.00 179.25 180.85 2kxg n GLY 39 N -0.76 1.67 3.69 0.00 0.00 -1.00 -5.01 105.19 103.78 2kxg n GLY 39 Ca -0.01 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.75 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 4.26 -0.11 1.61 1.01 -1.26 -1.08 120.40 122.82 2kxg s VAL 40 Ca 0.00 1.58 -0.07 0.00 0.00 0.00 0.00 61.98 63.49 2kxg s VAL 40 Cb 0.00 -4.02 -0.02 0.00 0.00 0.00 0.00 36.38 32.34 2kxg s VAL 40 CO 0.00 0.01 -0.14 -0.67 0.00 0.00 0.00 175.10 174.30 2kxg n ASP 41 N 5.10 1.34 -3.68 3.32 -0.08 -1.04 -4.90 116.55 116.61 2kxg n ASP 41 Ca 0.11 0.51 -0.06 0.00 -1.51 0.00 0.00 54.79 53.84 2kxg n ASP 41 Cb 0.46 -0.77 -0.01 0.00 2.34 0.00 0.00 41.12 43.15 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 -2.81 -1.33 0.05 -1.67 0.00 -0.64 -5.03 121.76 110.34 2kxg s ALA 42 Ca -0.12 -0.22 -0.11 0.00 0.00 0.00 0.00 51.96 51.51 2kxg s ALA 42 Cb 0.02 0.75 0.04 0.00 0.00 0.00 0.00 23.12 23.92 2kxg s ALA 42 CO 0.17 -1.04 0.49 0.41 0.00 0.00 0.00 175.76 175.80 2kxg n GLY 43 N -0.49 0.82 3.40 0.00 0.00 -1.26 -0.31 105.19 107.35 2kxg n GLY 43 Ca -0.05 -0.99 -0.10 0.00 0.00 0.00 0.00 46.02 44.87 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 -2.02 1.33 -0.05 1.61 -0.21 0.58 -1.79 119.66 119.12 2kxg s GLN 44 Ca 0.11 -1.36 -0.03 0.00 0.02 0.00 0.00 55.36 54.11 2kxg s GLN 44 Cb -0.01 0.38 0.03 0.00 1.00 0.00 0.00 33.01 34.41 2kxg s GLN 44 CO 0.02 -0.50 0.12 0.42 -2.12 0.00 0.00 175.29 173.22 2kxg s ILE 45 N -4.05 -0.04 -0.28 1.08 1.09 -1.26 -1.13 121.20 116.61 2kxg s ILE 45 Ca 0.26 0.14 -0.07 0.00 -1.10 0.00 0.00 60.65 59.89 2kxg s ILE 45 Cb 0.03 -0.20 -0.01 0.00 -1.06 0.00 0.00 42.46 41.23 2kxg s ILE 45 CO 0.08 0.06 0.08 -0.63 -0.10 0.00 0.00 174.94 174.42 2kxg s ILE 46 N 0.88 4.10 0.14 2.92 -1.09 -0.05 -5.00 121.20 123.11 2kxg s ILE 46 Ca -0.07 -0.49 0.01 0.00 -2.23 0.00 0.00 60.65 57.88 2kxg s ILE 46 Cb -0.09 -3.04 -0.04 0.00 -1.58 0.00 0.00 42.46 37.71 2kxg s ILE 46 CO -0.04 0.18 -0.02 -1.59 -1.23 0.00 0.00 174.94 172.24 2kxg s LYS 47 N 1.55 0.97 0.00 2.79 0.00 -1.26 -2.44 119.74 121.34 2kxg s LYS 47 Ca 0.04 -1.44 0.00 0.00 0.00 0.00 0.00 55.97 54.58 2kxg s LYS 47 Cb -0.16 -0.16 0.00 0.00 0.00 0.00 0.00 37.83 37.51 2kxg s LYS 47 CO 0.03 -0.11 0.00 0.41 0.00 0.00 0.00 175.35 175.68 2kxg n GLY 48 N -0.14 -0.97 3.05 0.59 0.00 -1.26 -5.06 105.19 101.41 2kxg n GLY 48 Ca -0.09 0.22 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.92 2.11 -0.30 -0.61 2.07 -1.26 -5.10 121.20 117.19 2kxg s ILE 49 Ca 0.00 -1.68 -0.23 0.00 -1.41 0.00 0.00 60.65 57.34 2kxg s ILE 49 Cb 0.00 -2.28 -0.00 0.00 0.13 0.00 0.00 42.46 40.31 2kxg s ILE 49 CO 0.00 -0.11 0.74 -2.16 -1.91 0.00 0.00 174.94 171.51 2kxg s PRO 50 N 1.11 3.96 -0.14 3.50 0.04 -1.26 -4.85 135.00 137.36 2kxg s PRO 50 Ca -0.06 0.52 0.16 0.00 0.04 0.00 0.00 61.00 61.66 2kxg s PRO 50 Cb -0.20 -3.72 0.32 0.00 0.04 0.00 0.00 34.50 30.94 2kxg s PRO 50 CO -0.06 -0.63 1.16 -2.39 0.04 0.00 0.00 177.00 175.13 2kxg n HIS 51 N 6.09 0.00 -2.37 0.56 1.44 -1.26 -4.93 115.22 114.75 2kxg n HIS 51 Ca 0.02 -1.09 -0.07 0.00 -2.01 0.00 0.00 57.72 54.58 2kxg n HIS 51 Cb 0.48 -0.18 0.01 0.00 0.12 0.00 0.00 29.99 30.42 2kxg n HIS 51 CO 0.00 0.00 0.00 1.87 -2.81 0.00 0.00 176.34 175.40 2kxg n TRP 52 N -1.20 -0.52 -1.60 -1.40 -0.00 -1.26 -4.78 117.44 106.68 2kxg n TRP 52 Ca 0.16 0.11 0.06 0.00 -0.00 0.00 0.00 57.50 57.83 2kxg n TRP 52 Cb 0.67 -2.06 0.18 0.00 -0.00 0.00 0.00 31.31 30.10 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 0.51 1.72 -4.72 5.87 -0.08 -1.25 -2.98 116.55 115.63 2kxg n ASP 53 Ca -0.05 -3.56 -0.40 0.00 -1.51 0.00 0.00 54.79 49.27 2kxg n ASP 53 Cb 0.55 -0.49 0.02 0.00 2.34 0.00 0.00 41.12 43.54 2kxg n ASP 53 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 2kxg n ASN 54 N -1.00 2.62 -4.83 1.67 5.15 -1.25 -4.62 115.26 113.00 2kxg n ASN 54 Ca 0.17 1.07 -0.38 0.00 -0.60 0.00 0.00 54.58 54.84 2kxg n ASN 54 Cb 0.72 -1.53 -0.06 0.00 -0.53 0.00 0.00 39.78 38.38 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 -1.23 3.67 -0.06 1.20 2.02 -1.02 -1.89 117.35 120.03 2kxg s TYR 55 Ca 0.64 0.84 0.06 0.00 -0.37 0.00 0.00 57.07 58.24 2kxg s TYR 55 Cb -0.47 -2.22 -0.01 0.00 -0.40 0.00 0.00 41.96 38.85 2kxg s TYR 55 CO 0.56 0.61 -0.24 0.71 -1.57 0.00 0.00 175.55 175.61 2kxg s TYR 56 N -0.85 2.45 -0.15 2.71 1.51 0.15 -0.87 117.35 122.31 2kxg s TYR 56 Ca 0.21 -0.68 -0.02 0.00 -1.01 0.00 0.00 57.07 55.57 2kxg s TYR 56 Cb -0.15 -1.60 0.05 0.00 -0.11 0.00 0.00 41.96 40.14 2kxg s TYR 56 CO 0.10 -0.19 0.00 1.21 -1.11 0.00 0.00 175.55 175.57 2kxg s ASN 57 N -0.20 2.50 0.20 2.29 3.84 -0.29 -0.12 114.94 123.17 2kxg s ASN 57 Ca -0.02 -0.56 -0.05 0.00 0.21 0.00 0.00 52.86 52.43 2kxg s ASN 57 Cb -0.13 -0.63 -0.03 0.00 -0.55 0.00 0.00 41.25 39.91 2kxg s ASN 57 CO 0.03 -0.24 0.24 -0.76 -2.79 0.00 0.00 177.10 173.58 2kxg s LEU 58 N 1.84 0.97 -0.06 3.21 1.02 -1.01 0.22 118.68 124.86 2kxg s LEU 58 Ca 0.01 -1.16 0.03 0.00 0.02 0.00 0.00 54.13 53.03 2kxg s LEU 58 Cb -0.15 0.87 0.00 0.00 0.02 0.00 0.00 46.19 46.93 2kxg s LEU 58 CO -0.07 -0.92 -0.17 -0.63 0.02 0.00 0.00 176.35 174.59 2kxg s ILE 59 N -4.08 1.44 0.24 -0.59 -1.09 0.57 -1.84 121.20 115.86 2kxg s ILE 59 Ca 0.29 -0.68 0.01 0.00 -2.23 0.00 0.00 60.65 58.05 2kxg s ILE 59 Cb 0.04 -1.27 -0.05 0.00 -1.58 0.00 0.00 42.46 39.61 2kxg s ILE 59 CO 0.08 0.42 0.08 -0.76 -1.23 0.00 0.00 174.94 173.53 2kxg s LEU 60 N 0.37 1.73 -0.20 2.97 1.02 -0.45 -1.62 118.68 122.50 2kxg s LEU 60 Ca -0.12 -1.34 -0.10 0.00 0.02 0.00 0.00 54.13 52.59 2kxg s LEU 60 Cb -0.15 -0.00 -0.05 0.00 0.02 0.00 0.00 46.19 46.01 2kxg s LEU 60 CO 0.04 -0.70 0.15 -0.94 0.02 0.00 0.00 176.35 174.93 2kxg s SER 61 N -3.29 6.23 -0.05 2.29 1.04 -0.24 -0.80 113.70 118.87 2kxg s SER 61 Ca 0.35 0.25 -0.06 0.00 0.48 0.00 0.00 55.95 56.97 2kxg s SER 61 Cb 0.07 -2.10 0.01 0.00 0.10 0.00 0.00 66.02 64.11 2kxg s SER 61 CO 0.12 0.16 0.16 0.00 0.98 0.00 0.00 173.24 174.66 2kxg s ALA 62 N 0.41 -0.39 0.14 5.32 0.00 -0.79 0.79 121.76 127.25 2kxg s ALA 62 Ca 0.09 0.36 -0.03 0.00 0.00 0.00 0.00 51.96 52.38 2kxg s ALA 62 Cb -0.11 -0.20 -0.03 0.00 0.00 0.00 0.00 23.12 22.77 2kxg s ALA 62 CO -0.01 -0.10 0.12 -1.59 0.00 0.00 0.00 175.76 174.18 2kxg s LYS 63 N -0.17 0.99 0.04 0.00 0.00 0.30 -2.21 119.74 118.68 2kxg s LYS 63 Ca -0.03 -1.37 0.23 0.00 0.00 0.00 0.00 55.97 54.80 2kxg s LYS 63 Cb -0.02 0.28 0.04 0.00 0.00 0.00 0.00 37.83 38.12 2kxg s LYS 63 CO 0.00 -0.31 1.02 0.72 0.00 0.00 0.00 175.35 176.79 2kxg n HIS 64 N -0.13 0.20 -3.66 1.78 8.25 -1.26 -2.05 115.22 118.35 2kxg n HIS 64 Ca -0.06 0.06 -0.15 0.00 -0.26 0.00 0.00 57.72 57.31 2kxg n HIS 64 Cb 0.64 -0.36 -0.07 0.00 1.12 0.00 0.00 29.99 31.31 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 -3.75 -0.37 0.26 0.41 1.04 -1.26 -4.93 113.70 105.11 2kxg s SER 65 Ca 0.04 0.28 -0.03 0.00 0.48 0.00 0.00 55.95 56.73 2kxg s SER 65 Cb 0.15 0.41 0.34 0.00 0.10 0.00 0.00 66.02 67.02 2kxg s SER 65 CO 0.81 -0.55 1.81 -0.65 0.98 0.00 0.00 173.24 175.64 2kxg h PRO 66 N 3.40 0.91 -0.03 4.02 0.11 -1.97 -2.49 132.00 135.96 2kxg h PRO 66 Ca -0.29 -0.18 0.00 0.00 0.11 0.00 0.00 66.00 65.64 2kxg h PRO 66 Cb 1.17 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.14 2kxg h PRO 66 CO 0.40 0.80 0.00 0.72 -0.21 0.00 0.00 178.00 179.71 2kxg n HIS 67 N -4.27 0.04 -4.50 0.65 8.25 -1.26 -4.85 115.22 109.28 2kxg n HIS 67 Ca 0.05 -0.02 -0.24 0.00 -0.26 0.00 0.00 57.72 57.25 2kxg n HIS 67 Cb 0.22 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.22 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 -1.96 1.72 0.94 -0.41 2.02 -0.94 -5.15 118.70 114.92 2kxg s GLU 68 Ca 0.06 -1.92 -0.12 0.00 0.02 0.00 0.00 54.97 53.02 2kxg s GLU 68 Cb 0.03 -1.28 0.15 0.00 0.10 0.00 0.00 34.13 33.14 2kxg s GLU 68 CO 0.05 -0.03 1.09 -0.06 0.02 0.00 0.00 175.26 176.33 2kxg s PHE 69 N -2.95 2.17 -0.09 1.61 0.40 -1.26 -4.84 117.98 113.02 2kxg s PHE 69 Ca 0.33 1.21 0.05 0.00 -0.60 0.00 0.00 56.93 57.92 2kxg s PHE 69 Cb 0.06 -3.19 -0.00 0.00 0.51 0.00 0.00 43.02 40.40 2kxg s PHE 69 CO 0.15 -2.63 -0.24 -1.12 0.70 0.00 0.00 175.22 172.07 2kxg s SER 70 N -3.34 3.11 0.18 1.36 0.01 -1.26 -4.55 113.70 109.21 2kxg s SER 70 Ca 0.64 -0.54 0.07 0.00 1.31 0.00 0.00 55.95 57.44 2kxg s SER 70 Cb -0.19 -1.22 -0.04 0.00 0.21 0.00 0.00 66.02 64.78 2kxg s SER 70 CO 0.58 0.19 0.01 -0.54 0.41 0.00 0.00 173.24 173.89 2kxg s LYS 71 N 0.16 2.44 0.11 12.44 -0.14 -0.94 -4.82 119.74 129.00 2kxg s LYS 71 Ca -0.13 -1.10 -0.24 0.00 -1.36 0.00 0.00 55.97 53.13 2kxg s LYS 71 Cb -0.16 -2.37 -0.07 0.00 -1.68 0.00 0.00 37.83 33.55 2kxg s LYS 71 CO 0.07 0.45 0.74 -0.06 -0.76 0.00 0.00 175.35 175.79 2kxg s PHE 72 N -1.77 3.83 -0.01 3.18 0.08 -1.26 -1.88 117.98 120.16 2kxg s PHE 72 Ca 0.28 1.51 0.06 0.00 0.12 0.00 0.00 56.93 58.90 2kxg s PHE 72 Cb -0.09 -2.74 -0.02 0.00 -0.57 0.00 0.00 43.02 39.60 2kxg s PHE 72 CO 0.19 0.44 -0.19 0.71 -0.10 0.00 0.00 175.22 176.28 2kxg s TYR 73 N -0.75 1.67 -0.23 0.36 2.02 0.02 -0.25 117.35 120.18 2kxg s TYR 73 Ca 0.35 -0.32 -0.04 0.00 -0.37 0.00 0.00 57.07 56.70 2kxg s TYR 73 Cb -0.22 -1.07 -0.00 0.00 -0.40 0.00 0.00 41.96 40.27 2kxg s TYR 73 CO 0.24 -0.02 -0.04 1.21 -1.57 0.00 0.00 175.55 175.37 2kxg s ASN 74 N -0.49 4.36 0.17 2.29 3.04 0.14 -1.34 114.94 123.10 2kxg s ASN 74 Ca 0.07 -0.46 0.06 0.00 0.04 0.00 0.00 52.86 52.58 2kxg s ASN 74 Cb -0.07 -1.74 -0.04 0.00 -1.54 0.00 0.00 41.25 37.85 2kxg s ASN 74 CO -0.01 -0.04 -0.13 0.68 -3.04 0.00 0.00 177.10 174.56 2kxg s VAL 75 N 1.47 1.47 -0.14 -5.21 -7.23 -0.77 -1.27 120.40 108.72 2kxg s VAL 75 Ca 0.05 -2.06 0.01 0.00 -1.81 0.00 0.00 61.98 58.16 2kxg s VAL 75 Cb -0.15 -1.88 -0.01 0.00 0.56 0.00 0.00 36.38 34.91 2kxg s VAL 75 CO -0.03 -0.61 -0.16 -0.69 -0.31 0.00 0.00 175.10 173.30 2kxg s VAL 76 N -2.92 2.71 0.05 1.32 1.01 -0.68 -2.41 120.40 119.48 2kxg s VAL 76 Ca 0.18 -0.77 0.07 0.00 0.00 0.00 0.00 61.98 61.47 2kxg s VAL 76 Cb -0.00 -2.13 -0.03 0.00 0.00 0.00 0.00 36.38 34.22 2kxg s VAL 76 CO 0.04 0.52 -0.21 0.68 0.00 0.00 0.00 175.10 176.13 2kxg s VAL 77 N 0.62 1.69 -0.15 2.92 -7.23 0.83 -0.60 120.40 118.48 2kxg s VAL 77 Ca -0.09 -1.24 -0.01 0.00 -1.81 0.00 0.00 61.98 58.83 2kxg s VAL 77 Cb -0.16 -1.47 -0.01 0.00 0.56 0.00 0.00 36.38 35.30 2kxg s VAL 77 CO 0.03 0.18 -0.12 -0.22 -0.31 0.00 0.00 175.10 174.66 2kxg s LEU 78 N -1.26 2.68 -0.15 1.32 2.96 0.17 0.34 118.68 124.75 2kxg s LEU 78 Ca 0.07 -0.38 -0.18 0.00 -0.22 0.00 0.00 54.13 53.43 2kxg s LEU 78 Cb -0.09 -1.62 -0.04 0.00 0.50 0.00 0.00 46.19 44.94 2kxg s LEU 78 CO 0.02 0.11 0.49 -0.70 -1.32 0.00 0.00 176.35 174.95 2kxg s GLU 79 N 0.67 4.29 -0.01 1.98 2.12 -0.79 -0.81 118.70 126.14 2kxg s GLU 79 Ca -0.06 0.43 0.06 0.00 0.36 0.00 0.00 54.97 55.75 2kxg s GLU 79 Cb -0.15 -3.48 -0.01 0.00 0.26 0.00 0.00 34.13 30.74 2kxg s GLU 79 CO 0.02 0.05 -0.18 0.15 -0.54 0.00 0.00 175.26 174.76 2kxg s LYS 80 N 0.97 1.48 -0.10 4.30 1.02 -0.93 -3.76 119.74 122.72 2kxg s LYS 80 Ca 0.25 -0.65 0.14 0.00 0.02 0.00 0.00 55.97 55.73 2kxg s LYS 80 Cb -0.15 -1.43 -0.24 0.00 -0.52 0.00 0.00 37.83 35.49 2kxg s LYS 80 CO 0.10 0.39 0.44 0.00 -0.92 0.00 0.00 175.35 175.36 2kxg n ALA 81 N 2.63 1.48 -0.34 5.17 0.00 -1.16 -2.25 120.51 126.05 2kxg n ALA 81 Ca -0.15 -0.97 0.09 0.00 0.00 0.00 0.00 53.44 52.41 2kxg n ALA 81 Cb 0.54 -0.61 0.28 0.00 0.00 0.00 0.00 19.45 19.66 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 0.00 0.85 -0.02 0.00 0.02 -1.94 -1.23 113.55 111.24 2kxg h SER 82 Ca -0.38 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 2kxg h SER 82 Cb 2.10 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 64.52 2kxg h SER 82 CO 0.06 0.44 -0.35 -0.67 -1.14 0.00 0.00 176.83 175.17 2kxg n ASP 83 N -4.61 2.07 -3.60 3.07 -0.08 -1.26 -5.00 116.55 107.13 2kxg n ASP 83 Ca 0.19 -1.53 -0.22 0.00 -1.51 0.00 0.00 54.79 51.72 2kxg n ASP 83 Cb 0.40 0.39 0.05 0.00 2.34 0.00 0.00 41.12 44.29 2kxg n ASP 83 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 2kxg n ASN 84 N 0.19 -3.01 -2.00 1.67 3.02 -0.47 -4.96 115.26 109.71 2kxg n ASN 84 Ca 0.09 -0.83 -0.00 0.00 -0.03 0.00 0.00 54.58 53.81 2kxg n ASN 84 Cb 0.45 -4.19 0.01 0.00 -0.61 0.00 0.00 39.78 35.43 2kxg n ASN 84 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 2kxg n SER 85 N -3.01 -0.62 -4.96 6.41 2.88 -0.95 -5.04 113.62 108.32 2kxg n SER 85 Ca -0.22 -1.27 -0.19 0.00 -1.33 0.00 0.00 58.87 55.86 2kxg n SER 85 Cb 0.65 0.99 -0.01 0.00 -0.75 0.00 0.00 64.21 65.09 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 3.84 -0.13 2.46 2.01 -1.26 -2.19 118.68 123.42 2kxg s LEU 86 Ca 0.10 -0.30 -0.06 0.00 0.01 0.00 0.00 54.13 53.88 2kxg s LEU 86 Cb -0.01 -2.61 0.05 0.00 0.01 0.00 0.00 46.19 43.63 2kxg s LEU 86 CO 0.01 -0.47 0.29 -0.75 1.01 0.00 0.00 176.35 176.45 2kxg s LYS 87 N -4.16 0.25 -0.20 1.70 2.36 0.01 -4.90 119.74 114.81 2kxg s LYS 87 Ca 0.46 0.63 -0.27 0.00 -2.55 0.00 0.00 55.97 54.24 2kxg s LYS 87 Cb -0.09 -0.08 -0.00 0.00 -1.05 0.00 0.00 37.83 36.61 2kxg s LYS 87 CO 0.30 -0.18 0.92 -1.17 1.55 0.00 0.00 175.35 176.77 2kxg s LEU 88 N 1.45 4.14 -0.14 5.43 0.20 -1.26 0.45 118.68 128.95 2kxg s LEU 88 Ca -0.08 1.25 -0.15 0.00 0.69 0.00 0.00 54.13 55.84 2kxg s LEU 88 Cb -0.10 -3.36 -0.12 0.00 -0.43 0.00 0.00 46.19 42.18 2kxg s LEU 88 CO -0.10 -0.51 0.25 0.58 -0.29 0.00 0.00 176.35 176.28 2kxg h VAL 89 N 5.31 0.74 -2.96 1.68 2.07 -1.19 -3.47 116.25 118.43 2kxg h VAL 89 Ca -0.25 -1.64 -0.06 0.00 0.82 0.00 0.00 66.70 65.57 2kxg h VAL 89 Cb 1.10 1.48 -0.15 0.00 -1.52 0.00 0.00 31.29 32.20 2kxg h VAL 89 CO 0.89 0.25 -0.00 0.00 0.02 0.00 0.00 177.57 178.73 2kxg s ALA 90 N -2.44 -1.20 -0.13 1.67 0.00 -0.91 -5.00 121.76 113.74 2kxg s ALA 90 Ca -0.14 0.40 0.01 0.00 0.00 0.00 0.00 51.96 52.23 2kxg s ALA 90 Cb 0.00 0.48 0.02 0.00 0.00 0.00 0.00 23.12 23.62 2kxg s ALA 90 CO 0.36 -0.54 -0.15 0.12 0.00 0.00 0.00 175.76 175.55 2kxg s PHE 91 N -2.82 2.08 0.01 0.00 2.19 -1.26 -1.69 117.98 116.50 2kxg s PHE 91 Ca -0.03 -1.07 0.04 0.00 0.33 0.00 0.00 56.93 56.20 2kxg s PHE 91 Cb -0.00 -1.51 -0.01 0.00 -1.31 0.00 0.00 43.02 40.18 2kxg s PHE 91 CO -0.05 -0.57 -0.11 0.08 1.83 0.00 0.00 175.22 176.40 2kxg s VAL 92 N 1.20 0.89 0.09 3.12 1.01 -0.39 -5.00 120.40 121.31 2kxg s VAL 92 Ca -0.02 -0.69 -0.22 0.00 0.00 0.00 0.00 61.98 61.05 2kxg s VAL 92 Cb -0.14 -0.79 -0.07 0.00 0.00 0.00 0.00 36.38 35.39 2kxg s VAL 92 CO -0.06 0.09 0.66 -2.16 0.00 0.00 0.00 175.10 173.64 2kxg s PRO 93 N -0.68 4.37 -0.22 2.72 0.04 -1.26 0.27 135.00 140.24 2kxg s PRO 93 Ca 0.02 0.91 0.15 0.00 0.04 0.00 0.00 61.00 62.12 2kxg s PRO 93 Cb -0.06 -3.28 0.67 0.00 0.04 0.00 0.00 34.50 31.88 2kxg s PRO 93 CO 0.00 0.54 1.60 1.28 0.04 0.00 0.00 177.00 180.45 2kxg n LEU 94 N 1.96 4.86 -0.46 -3.56 4.77 0.65 -4.69 117.00 120.53 2kxg n LEU 94 Ca -0.07 -3.02 0.06 0.00 -0.03 0.00 0.00 56.01 52.95 2kxg n LEU 94 Cb 0.50 -0.62 0.05 0.00 -2.33 0.00 0.00 43.42 41.01 2kxg n LEU 94 CO 0.44 0.68 0.43 2.22 -1.33 0.00 0.00 177.39 179.83