#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 4.30 0.00 1.61 0.04 -1.26 -4.98 135.00 134.71 2kxg s PRO 2 Ca 0.00 2.19 0.00 0.00 0.04 0.00 0.00 61.00 63.23 2kxg s PRO 2 Cb 0.00 -3.17 0.00 0.00 0.04 0.00 0.00 34.50 31.37 2kxg s PRO 2 CO 0.00 -0.41 0.00 0.41 0.04 0.00 0.00 177.00 177.04 2kxg n GLY 3 N 2.81 2.51 3.95 0.56 0.00 -1.26 -5.18 105.19 108.58 2kxg n GLY 3 Ca 0.09 0.12 -0.27 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.07 1.27 0.00 1.61 0.04 -1.26 -5.05 135.00 131.53 2kxg s PRO 4 Ca 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 61.00 60.47 2kxg s PRO 4 Cb 0.00 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.49 2kxg s PRO 4 CO 0.00 -1.90 0.00 0.00 0.04 0.00 0.00 177.00 175.14 2kxg n ALA 5 N -3.33 2.53 0.01 8.56 0.00 -1.26 -4.90 120.51 122.12 2kxg n ALA 5 Ca 0.14 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.38 2kxg n ALA 5 Cb 0.60 0.18 -0.14 0.00 0.00 0.00 0.00 19.45 20.09 2kxg n ALA 5 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 177.50 178.47 2kxg h ILE 6 N 0.00 0.69 0.00 0.00 2.10 -2.09 -3.51 117.51 114.70 2kxg h ILE 6 Ca 0.00 -2.41 0.00 0.00 1.08 0.00 0.00 64.86 63.53 2kxg h ILE 6 Cb 0.35 2.52 0.00 0.00 -1.09 0.00 0.00 36.82 38.61 2kxg h ILE 6 CO 0.00 0.85 0.00 0.61 -1.08 0.00 0.00 178.15 178.53 2kxg n GLY 7 N 1.92 -0.49 3.09 8.18 0.00 -1.26 -5.13 105.19 111.50 2kxg n GLY 7 Ca -0.29 -0.26 -0.23 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.67 1.35 0.03 1.61 8.01 -1.26 -4.81 118.70 122.95 2kxg s GLU 8 Ca 0.00 -0.49 0.07 0.00 0.01 0.00 0.00 54.97 54.56 2kxg s GLU 8 Cb 0.00 -1.23 -0.02 0.00 -4.31 0.00 0.00 34.13 28.57 2kxg s GLU 8 CO 0.00 0.23 -0.20 0.08 0.01 0.00 0.00 175.26 175.37 2kxg s VAL 9 N -0.04 1.64 0.28 2.63 1.01 -1.26 -5.15 120.40 119.50 2kxg s VAL 9 Ca -0.01 -1.10 0.10 0.00 0.00 0.00 0.00 61.98 60.97 2kxg s VAL 9 Cb -0.09 -1.41 -0.05 0.00 0.00 0.00 0.00 36.38 34.84 2kxg s VAL 9 CO 0.01 0.27 -0.03 0.27 0.00 0.00 0.00 175.10 175.61 2kxg s ILE 10 N -0.71 3.19 0.00 2.22 -0.00 -1.26 -5.15 121.20 119.49 2kxg s ILE 10 Ca 0.07 -2.00 0.00 0.00 -0.00 0.00 0.00 60.65 58.73 2kxg s ILE 10 Cb -0.08 -2.75 0.00 0.00 -0.00 0.00 0.00 42.46 39.63 2kxg s ILE 10 CO 0.01 -0.36 0.00 0.61 -0.00 0.00 0.00 174.94 175.20 2kxg n GLY 11 N -0.86 4.62 3.98 6.27 0.00 -1.26 -4.98 105.19 112.97 2kxg n GLY 11 Ca -0.06 -1.99 -0.20 0.00 0.00 0.00 0.00 46.02 43.78 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 1.75 3.45 0.22 -0.61 -0.00 -0.67 -4.86 121.20 120.48 2kxg s ILE 12 Ca 0.00 -0.78 -0.09 0.00 -0.00 0.00 0.00 60.65 59.78 2kxg s ILE 12 Cb 0.00 -3.23 -0.07 0.00 -0.00 0.00 0.00 42.46 39.16 2kxg s ILE 12 CO 0.00 -0.13 0.53 -0.44 -0.00 0.00 0.00 174.94 174.90 2kxg s SER 13 N -4.29 6.62 0.55 4.36 0.01 -1.26 -4.31 113.70 115.39 2kxg s SER 13 Ca 0.51 0.90 0.36 0.00 1.31 0.00 0.00 55.95 59.03 2kxg s SER 13 Cb -0.10 -2.22 1.75 0.00 0.21 0.00 0.00 66.02 65.67 2kxg s SER 13 CO 0.35 -0.05 2.09 1.62 0.41 0.00 0.00 173.24 177.66 2kxg h VAL 14 N 2.04 0.00 -0.85 3.43 3.04 -1.96 -2.54 116.25 119.41 2kxg h VAL 14 Ca -0.47 -0.23 0.07 0.00 -1.01 0.00 0.00 66.70 65.05 2kxg h VAL 14 Cb 1.17 1.16 -0.06 0.00 -2.01 0.00 0.00 31.29 31.56 2kxg h VAL 14 CO 0.69 0.00 0.56 -1.13 -1.01 0.00 0.00 177.57 176.68 2kxg h ASN 15 N 0.00 0.83 -1.94 3.17 -0.73 -2.01 -3.40 115.58 111.51 2kxg h ASN 15 Ca 0.00 0.01 -0.59 0.00 1.87 0.00 0.00 56.30 57.58 2kxg h ASN 15 Cb 0.25 -0.17 0.00 0.00 0.27 0.00 0.00 38.32 38.67 2kxg h ASN 15 CO 0.00 0.54 1.37 -0.67 -0.37 0.00 0.00 177.43 178.30 2kxg n ASP 16 N -4.49 3.33 0.14 1.15 -0.08 -0.96 -4.85 116.55 110.79 2kxg n ASP 16 Ca 0.13 0.49 0.17 0.00 -1.51 0.00 0.00 54.79 54.07 2kxg n ASP 16 Cb 0.21 -1.48 0.76 0.00 2.34 0.00 0.00 41.12 42.94 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 12.92 0.00 0.22 -0.67 0.13 -1.90 -1.61 132.00 141.09 2kxg h PRO 17 Ca -0.42 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.39 2kxg h PRO 17 Cb 1.26 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.42 2kxg h PRO 17 CO 0.96 0.00 -1.41 0.00 -0.23 0.00 0.00 178.00 177.32 2kxg h ARG 18 N 0.00 0.50 -0.48 0.86 -0.00 -1.94 -2.43 114.38 110.89 2kxg h ARG 18 Ca 0.14 -0.83 -0.10 0.00 -0.50 0.00 0.00 59.98 58.68 2kxg h ARG 18 Cb 0.64 0.31 -0.02 0.00 0.00 0.00 0.00 29.97 30.90 2kxg h ARG 18 CO -0.00 1.40 -0.11 0.28 0.00 0.00 0.00 179.97 181.54 2kxg h VAL 19 N 0.15 1.27 -0.05 2.04 2.07 -1.72 0.01 116.25 120.02 2kxg h VAL 19 Ca -0.23 -1.24 -0.18 0.00 0.82 0.00 0.00 66.70 65.88 2kxg h VAL 19 Cb 2.11 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 32.95 2kxg h VAL 19 CO 0.26 0.43 -0.75 0.07 0.02 0.00 0.00 177.57 177.60 2kxg h LYS 20 N 0.77 0.33 0.08 1.57 2.10 -1.42 -0.76 116.57 119.24 2kxg h LYS 20 Ca 0.12 -0.28 -0.27 0.00 -2.00 0.00 0.00 60.65 58.22 2kxg h LYS 20 Cb 0.66 0.06 0.02 0.00 -0.90 0.00 0.00 32.23 32.07 2kxg h LYS 20 CO 0.05 0.93 -1.14 1.05 -2.00 0.00 0.00 179.45 178.34 2kxg h GLU 21 N 0.22 0.50 0.00 0.07 4.11 -1.39 -2.39 114.58 115.71 2kxg h GLU 21 Ca -0.03 -0.65 -0.18 0.00 0.07 0.00 0.00 59.36 58.57 2kxg h GLU 21 Cb 1.32 0.21 -0.02 0.00 0.50 0.00 0.00 28.75 30.76 2kxg h GLU 21 CO 0.12 1.27 -0.83 0.82 0.07 0.00 0.00 179.01 180.47 2kxg h ILE 22 N 0.23 1.54 0.10 -1.06 2.04 -1.04 -2.37 117.51 116.96 2kxg h ILE 22 Ca -0.14 -2.67 -0.00 0.00 1.00 0.00 0.00 64.86 63.04 2kxg h ILE 22 Cb 1.81 2.46 0.00 0.00 -0.74 0.00 0.00 36.82 40.36 2kxg h ILE 22 CO 0.21 0.77 -0.05 0.00 0.00 0.00 0.00 178.15 179.08 2kxg h ALA 23 N 1.11 -0.14 -0.43 1.87 0.00 -1.18 -2.16 119.26 118.34 2kxg h ALA 23 Ca -0.02 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.73 2kxg h ALA 23 Cb 1.44 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 19.23 2kxg h ALA 23 CO 0.12 -0.35 0.13 1.05 0.00 0.00 0.00 179.25 180.20 2kxg h GLU 24 N -0.59 0.28 -0.89 0.00 4.11 -1.49 -0.07 114.58 115.93 2kxg h GLU 24 Ca -0.01 -0.02 0.11 0.00 0.07 0.00 0.00 59.36 59.51 2kxg h GLU 24 Cb 0.48 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.60 2kxg h GLU 24 CO 0.02 0.18 0.58 0.35 0.07 0.00 0.00 179.01 180.21 2kxg h PHE 25 N 0.29 0.93 -0.10 2.06 3.04 -1.43 -1.81 116.94 119.91 2kxg h PHE 25 Ca 0.20 0.03 0.03 0.00 3.98 0.00 0.00 57.97 62.21 2kxg h PHE 25 Cb 0.21 -0.30 -0.03 0.00 2.56 0.00 0.00 35.95 38.39 2kxg h PHE 25 CO -0.17 0.41 -0.10 0.00 -2.02 0.00 0.00 178.31 176.43 2kxg h ALA 26 N 1.56 -0.03 -0.44 2.41 0.00 -0.32 0.81 119.26 123.25 2kxg h ALA 26 Ca 0.42 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.36 2kxg h ALA 26 Cb 0.47 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 2kxg h ALA 26 CO -0.19 -0.56 0.22 1.25 0.00 0.00 0.00 179.25 179.97 2kxg h LEU 27 N -0.13 0.57 -0.82 0.00 5.85 -0.97 -2.74 115.31 117.06 2kxg h LEU 27 Ca 0.07 -0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.67 2kxg h LEU 27 Cb 0.23 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.12 2kxg h LEU 27 CO -0.17 0.53 0.00 0.07 -0.34 0.00 0.00 178.44 178.52 2kxg h LYS 28 N 0.57 0.00 0.20 1.25 2.10 -1.15 -3.21 116.57 116.32 2kxg h LYS 28 Ca 0.15 0.00 -0.33 0.00 -2.00 0.00 0.00 60.65 58.47 2kxg h LYS 28 Cb 0.10 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 31.45 2kxg h LYS 28 CO -0.02 0.00 -1.53 0.37 -2.00 0.00 0.00 179.45 176.27 2kxg h GLN 29 N 0.00 0.42 -5.27 0.07 5.75 -0.55 -3.45 115.11 112.08 2kxg h GLN 29 Ca 0.00 -0.72 -0.63 0.00 -0.15 0.00 0.00 58.65 57.15 2kxg h GLN 29 Cb 0.55 0.27 -0.21 0.00 1.07 0.00 0.00 27.48 29.16 2kxg h GLN 29 CO 0.00 1.33 -0.65 -1.58 -2.65 0.00 0.00 178.83 175.28 2kxg s HIS 30 N -2.61 3.06 -0.19 3.99 2.46 -1.09 -4.94 115.29 115.97 2kxg s HIS 30 Ca -0.10 -0.27 0.06 0.00 0.47 0.00 0.00 55.06 55.22 2kxg s HIS 30 Cb 0.05 -1.99 0.20 0.00 -0.13 0.00 0.00 32.58 30.71 2kxg s HIS 30 CO 0.90 -0.04 1.03 0.00 -2.47 0.00 0.00 174.74 174.16 2kxg n ALA 31 N 3.63 0.23 -0.12 1.58 0.00 -1.26 -4.80 120.51 119.77 2kxg n ALA 31 Ca -0.17 -0.52 -0.04 0.00 0.00 0.00 0.00 53.44 52.71 2kxg n ALA 31 Cb 0.52 -0.70 0.17 0.00 0.00 0.00 0.00 19.45 19.44 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 0.60 0.82 -0.66 0.00 4.57 -1.98 -2.61 114.58 115.32 2kxg h GLU 32 Ca -0.25 -0.20 0.00 0.00 -1.18 0.00 0.00 59.36 57.73 2kxg h GLU 32 Cb 1.16 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.64 2kxg h GLU 32 CO -0.10 0.79 0.00 0.00 -1.18 0.00 0.00 179.01 178.52 2kxg n GLN 33 N -4.24 2.70 -2.93 1.92 10.64 -1.26 -5.03 117.38 119.19 2kxg n GLN 33 Ca 0.03 -2.58 -0.04 0.00 -1.83 0.00 0.00 57.00 52.59 2kxg n GLN 33 Cb 0.27 -1.55 0.00 0.00 -0.86 0.00 0.00 30.24 28.11 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 1.57 -7.44 -4.30 2.61 5.15 -0.99 -5.05 115.26 106.82 2kxg n ASN 34 Ca 0.23 0.92 -0.18 0.00 -0.60 0.00 0.00 54.58 54.95 2kxg n ASN 34 Cb 0.61 -4.00 -0.11 0.00 -0.53 0.00 0.00 39.78 35.75 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 -1.62 2.49 -0.16 1.20 0.05 -1.26 -4.99 118.68 114.39 2kxg s LEU 35 Ca 0.06 -0.93 0.01 0.00 0.05 0.00 0.00 54.13 53.31 2kxg s LEU 35 Cb -0.01 -0.61 0.00 0.00 -2.05 0.00 0.00 46.19 43.53 2kxg s LEU 35 CO 0.56 -0.17 -0.17 -0.63 -0.55 0.00 0.00 176.35 175.39 2kxg s ILE 36 N -2.63 2.46 -0.37 1.48 1.01 -0.92 -5.01 121.20 117.21 2kxg s ILE 36 Ca 0.16 -0.83 -0.20 0.00 0.00 0.00 0.00 60.65 59.78 2kxg s ILE 36 Cb -0.02 -2.03 0.01 0.00 0.01 0.00 0.00 42.46 40.42 2kxg s ILE 36 CO 0.05 0.52 0.64 -0.22 0.00 0.00 0.00 174.94 175.92 2kxg s LEU 37 N 0.93 4.29 0.46 2.97 0.20 -1.26 0.92 118.68 127.18 2kxg s LEU 37 Ca -0.03 0.07 0.19 0.00 0.69 0.00 0.00 54.13 55.05 2kxg s LEU 37 Cb -0.15 -2.78 1.09 0.00 -0.43 0.00 0.00 46.19 43.92 2kxg s LEU 37 CO -0.03 -0.62 1.98 0.00 -0.29 0.00 0.00 176.35 177.39 2kxg h ALA 38 N 8.53 1.46 0.00 5.97 0.00 0.42 -3.47 119.26 132.17 2kxg h ALA 38 Ca -0.26 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.46 2kxg h ALA 38 Cb 1.11 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.87 2kxg h ALA 38 CO 0.84 0.26 0.00 0.41 0.00 0.00 0.00 179.25 180.76 2kxg n GLY 39 N -0.74 1.93 3.74 0.00 0.00 -1.01 -5.00 105.19 104.11 2kxg n GLY 39 Ca -0.02 -1.03 -0.41 0.00 0.00 0.00 0.00 46.02 44.56 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 3.90 -0.06 1.61 1.01 -1.26 -1.41 120.40 122.19 2kxg s VAL 40 Ca 0.00 1.68 -0.07 0.00 0.00 0.00 0.00 61.98 63.59 2kxg s VAL 40 Cb 0.00 -4.07 -0.02 0.00 0.00 0.00 0.00 36.38 32.29 2kxg s VAL 40 CO 0.00 0.31 -0.13 -0.67 0.00 0.00 0.00 175.10 174.60 2kxg n ASP 41 N 2.23 0.84 -3.78 3.32 2.03 -0.95 -4.87 116.55 115.36 2kxg n ASP 41 Ca 0.02 0.14 -0.08 0.00 0.52 0.00 0.00 54.79 55.39 2kxg n ASP 41 Cb 0.46 -0.53 -0.03 0.00 -0.72 0.00 0.00 41.12 40.30 2kxg n ASP 41 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kxg s ALA 42 N -2.78 -0.74 0.11 -1.67 0.00 -0.76 -4.96 121.76 110.95 2kxg s ALA 42 Ca -0.11 -0.61 -0.09 0.00 0.00 0.00 0.00 51.96 51.15 2kxg s ALA 42 Cb 0.02 0.92 0.03 0.00 0.00 0.00 0.00 23.12 24.09 2kxg s ALA 42 CO 0.16 -0.96 0.43 0.41 0.00 0.00 0.00 175.76 175.81 2kxg n GLY 43 N -0.44 1.13 3.29 0.00 0.00 -1.26 -0.41 105.19 107.50 2kxg n GLY 43 Ca -0.03 -1.05 -0.13 0.00 0.00 0.00 0.00 46.02 44.80 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 0.55 -0.12 1.61 -0.21 0.53 -1.68 119.66 118.32 2kxg s GLN 44 Ca 0.09 0.35 0.02 0.00 0.02 0.00 0.00 55.36 55.84 2kxg s GLN 44 Cb -0.01 0.26 0.01 0.00 1.00 0.00 0.00 33.01 34.27 2kxg s GLN 44 CO 0.03 -0.10 -0.19 0.42 -2.12 0.00 0.00 175.29 173.32 2kxg s ILE 45 N -0.27 1.83 -0.26 1.08 1.09 -1.26 -0.01 121.20 123.40 2kxg s ILE 45 Ca -0.04 -0.84 -0.07 0.00 -1.10 0.00 0.00 60.65 58.60 2kxg s ILE 45 Cb -0.03 -1.63 -0.02 0.00 -1.06 0.00 0.00 42.46 39.72 2kxg s ILE 45 CO 0.02 0.51 0.06 -0.63 -0.10 0.00 0.00 174.94 174.79 2kxg s ILE 46 N 0.85 4.11 0.14 2.92 1.01 -0.43 -5.00 121.20 124.79 2kxg s ILE 46 Ca -0.08 -0.33 0.01 0.00 0.00 0.00 0.00 60.65 60.26 2kxg s ILE 46 Cb -0.15 -2.96 -0.04 0.00 0.01 0.00 0.00 42.46 39.32 2kxg s ILE 46 CO -0.01 0.29 -0.01 -1.59 0.00 0.00 0.00 174.94 173.63 2kxg s LYS 47 N 1.57 0.97 0.13 2.79 0.00 -1.26 -2.66 119.74 121.27 2kxg s LYS 47 Ca 0.06 -1.44 0.00 0.00 0.00 0.00 0.00 55.97 54.58 2kxg s LYS 47 Cb -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 37.83 37.56 2kxg s LYS 47 CO 0.02 -0.13 0.00 0.41 0.00 0.00 0.00 175.35 175.66 2kxg n GLY 48 N -0.14 -0.89 3.05 0.59 0.00 -1.26 -5.05 105.19 101.49 2kxg n GLY 48 Ca -0.08 0.17 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 2kxg n GLY 48 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 2kxg s ILE 49 N -1.33 2.14 -0.30 -0.61 1.10 -1.26 -5.10 121.20 115.84 2kxg s ILE 49 Ca 0.00 -1.73 -0.20 0.00 -0.51 0.00 0.00 60.65 58.21 2kxg s ILE 49 Cb 0.00 -2.31 -0.01 0.00 0.15 0.00 0.00 42.46 40.29 2kxg s ILE 49 CO 0.00 -0.13 0.62 -2.16 -2.11 0.00 0.00 174.94 171.15 2kxg s PRO 50 N 1.09 3.90 -0.14 3.50 0.04 -1.26 -4.86 135.00 137.27 2kxg s PRO 50 Ca -0.05 0.29 0.16 0.00 0.04 0.00 0.00 61.00 61.43 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 -0.56 1.16 0.72 0.04 0.00 0.00 177.00 178.31 2kxg n HIS 51 N 5.85 0.00 -2.28 0.56 8.25 -1.26 -4.93 115.22 121.42 2kxg n HIS 51 Ca -0.01 -1.09 -0.08 0.00 -0.26 0.00 0.00 57.72 56.28 2kxg n HIS 51 Cb 0.49 -0.18 0.00 0.00 1.12 0.00 0.00 29.99 31.42 2kxg n HIS 51 CO 0.00 0.00 0.00 1.87 0.64 0.00 0.00 176.34 178.85 2kxg n TRP 52 N -1.22 -0.47 -1.54 4.41 -0.00 -1.26 -4.85 117.44 112.51 2kxg n TRP 52 Ca 0.16 0.07 0.07 0.00 -0.00 0.00 0.00 57.50 57.79 2kxg n TRP 52 Cb 0.67 -2.12 0.17 0.00 -0.00 0.00 0.00 31.31 30.03 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 0.46 1.78 -4.60 5.87 8.00 -1.25 -4.01 116.55 122.81 2kxg n ASP 53 Ca -0.07 -3.52 -0.35 0.00 0.71 0.00 0.00 54.79 51.56 2kxg n ASP 53 Cb 0.56 -0.48 0.09 0.00 -0.02 0.00 0.00 41.12 41.27 2kxg n ASP 53 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 2kxg n ASN 54 N -1.06 0.27 -4.52 -2.24 5.15 -1.26 -4.68 115.26 106.92 2kxg n ASN 54 Ca 0.17 0.64 -0.36 0.00 -0.60 0.00 0.00 54.58 54.43 2kxg n ASN 54 Cb 0.71 -1.39 -0.12 0.00 -0.53 0.00 0.00 39.78 38.45 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 -1.87 3.15 -0.16 1.20 1.51 -1.09 -2.99 117.35 117.11 2kxg s TYR 55 Ca 0.72 -0.18 -0.07 0.00 -1.01 0.00 0.00 57.07 56.53 2kxg s TYR 55 Cb -0.34 -2.23 -0.04 0.00 -0.11 0.00 0.00 41.96 39.24 2kxg s TYR 55 CO 0.52 -0.19 0.09 0.71 -1.11 0.00 0.00 175.55 175.57 2kxg s TYR 56 N 1.34 3.37 -0.18 2.71 1.51 0.72 -1.32 117.35 125.50 2kxg s TYR 56 Ca 0.06 0.26 -0.02 0.00 -1.01 0.00 0.00 57.07 56.36 2kxg s TYR 56 Cb -0.15 -2.04 0.05 0.00 -0.11 0.00 0.00 41.96 39.72 2kxg s TYR 56 CO 0.05 0.36 0.01 1.21 -1.11 0.00 0.00 175.55 176.07 2kxg s ASN 57 N -0.09 2.88 0.15 2.29 2.47 0.98 -0.40 114.94 123.21 2kxg s ASN 57 Ca 0.08 -0.77 -0.01 0.00 0.42 0.00 0.00 52.86 52.58 2kxg s ASN 57 Cb -0.12 -0.69 -0.04 0.00 -1.45 0.00 0.00 41.25 38.95 2kxg s ASN 57 CO 0.01 -0.27 0.08 -0.76 -3.72 0.00 0.00 177.10 172.44 2kxg s LEU 58 N 1.79 1.62 -0.09 3.21 1.02 -0.99 0.20 118.68 125.43 2kxg s LEU 58 Ca -0.01 -1.23 0.03 0.00 0.02 0.00 0.00 54.13 52.94 2kxg s LEU 58 Cb -0.17 0.35 0.01 0.00 0.02 0.00 0.00 46.19 46.40 2kxg s LEU 58 CO -0.07 -0.76 -0.18 -0.63 0.02 0.00 0.00 176.35 174.73 2kxg s ILE 59 N -4.07 1.62 0.27 -0.59 -1.09 0.46 -1.44 121.20 116.36 2kxg s ILE 59 Ca 0.27 -0.76 0.03 0.00 -2.23 0.00 0.00 60.65 57.95 2kxg s ILE 59 Cb 0.07 -1.43 -0.06 0.00 -1.58 0.00 0.00 42.46 39.46 2kxg s ILE 59 CO 0.04 0.46 0.06 -0.76 -1.23 0.00 0.00 174.94 173.51 2kxg s LEU 60 N 0.55 1.95 -0.17 2.97 1.02 -0.64 -1.83 118.68 122.53 2kxg s LEU 60 Ca -0.16 -1.34 -0.08 0.00 0.02 0.00 0.00 54.13 52.57 2kxg s LEU 60 Cb -0.17 -0.18 -0.04 0.00 0.02 0.00 0.00 46.19 45.82 2kxg s LEU 60 CO 0.06 -0.64 0.12 -0.44 0.02 0.00 0.00 176.35 175.47 2kxg s SER 61 N -3.36 6.18 -0.06 2.29 0.01 -0.50 -0.95 113.70 117.30 2kxg s SER 61 Ca 0.35 0.30 -0.07 0.00 1.31 0.00 0.00 55.95 57.84 2kxg s SER 61 Cb 0.08 -2.05 0.02 0.00 0.21 0.00 0.00 66.02 64.28 2kxg s SER 61 CO 0.13 0.27 0.18 0.00 0.41 0.00 0.00 173.24 174.23 2kxg s ALA 62 N -0.18 -0.44 0.15 1.44 0.00 -0.29 0.11 121.76 122.54 2kxg s ALA 62 Ca 0.10 0.45 -0.01 0.00 0.00 0.00 0.00 51.96 52.51 2kxg s ALA 62 Cb -0.12 -0.26 -0.04 0.00 0.00 0.00 0.00 23.12 22.71 2kxg s ALA 62 CO 0.01 -0.10 0.07 -1.59 0.00 0.00 0.00 175.76 174.15 2kxg s LYS 63 N -0.06 1.01 0.08 0.00 0.00 0.26 -1.43 119.74 119.61 2kxg s LYS 63 Ca -0.02 -1.50 0.23 0.00 0.00 0.00 0.00 55.97 54.69 2kxg s LYS 63 Cb -0.02 0.22 0.02 0.00 0.00 0.00 0.00 37.83 38.06 2kxg s LYS 63 CO 0.00 -0.29 1.00 0.72 0.00 0.00 0.00 175.35 176.79 2kxg n HIS 64 N -0.15 0.43 -3.76 1.78 8.25 -1.26 -2.18 115.22 118.34 2kxg n HIS 64 Ca -0.04 0.13 -0.12 0.00 -0.26 0.00 0.00 57.72 57.43 2kxg n HIS 64 Cb 0.64 -0.59 -0.08 0.00 1.12 0.00 0.00 29.99 31.09 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 -4.36 -0.15 0.42 0.41 1.04 -1.26 -4.92 113.70 104.88 2kxg s SER 65 Ca 0.02 -0.09 0.11 0.00 0.48 0.00 0.00 55.95 56.47 2kxg s SER 65 Cb 0.13 0.34 0.89 0.00 0.10 0.00 0.00 66.02 67.48 2kxg s SER 65 CO 0.80 -0.55 1.97 1.55 0.98 0.00 0.00 173.24 177.99 2kxg h PRO 66 N 3.46 0.20 -0.63 4.02 0.13 -1.98 -1.83 132.00 135.37 2kxg h PRO 66 Ca -0.31 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 2kxg h PRO 66 Cb 1.19 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.29 2kxg h PRO 66 CO 0.44 0.29 0.00 0.72 -0.23 0.00 0.00 178.00 179.22 2kxg n HIS 67 N -4.34 1.20 -4.28 1.56 8.25 -1.26 -4.94 115.22 111.42 2kxg n HIS 67 Ca -0.01 -0.49 -0.25 0.00 -0.26 0.00 0.00 57.72 56.72 2kxg n HIS 67 Cb 0.22 -0.19 -0.08 0.00 1.12 0.00 0.00 29.99 31.06 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 -1.74 2.14 0.57 -0.41 2.02 -0.69 -5.12 118.70 115.47 2kxg s GLU 68 Ca 0.42 -1.81 -0.18 0.00 0.02 0.00 0.00 54.97 53.43 2kxg s GLU 68 Cb 0.27 -1.93 -0.05 0.00 0.10 0.00 0.00 34.13 32.52 2kxg s GLU 68 CO 0.21 0.02 1.09 -0.06 0.02 0.00 0.00 175.26 176.54 2kxg s PHE 69 N -2.56 2.79 -0.09 1.61 0.40 -1.26 -4.81 117.98 114.06 2kxg s PHE 69 Ca 0.37 1.55 0.02 0.00 -0.60 0.00 0.00 56.93 58.27 2kxg s PHE 69 Cb 0.02 -3.16 -0.02 0.00 0.51 0.00 0.00 43.02 40.38 2kxg s PHE 69 CO 0.21 -1.36 -0.15 -1.12 0.70 0.00 0.00 175.22 173.49 2kxg s SER 70 N -2.21 3.86 0.34 1.36 0.01 -1.26 -4.44 113.70 111.36 2kxg s SER 70 Ca 0.68 -0.32 0.09 0.00 1.31 0.00 0.00 55.95 57.71 2kxg s SER 70 Cb -0.20 -1.27 -0.05 0.00 0.21 0.00 0.00 66.02 64.71 2kxg s SER 70 CO 0.31 0.23 0.08 -0.54 0.41 0.00 0.00 173.24 173.73 2kxg s LYS 71 N -0.06 2.22 0.26 12.44 -0.14 -0.51 -4.79 119.74 129.15 2kxg s LYS 71 Ca -0.03 -1.66 -0.14 0.00 -1.36 0.00 0.00 55.97 52.77 2kxg s LYS 71 Cb -0.14 -2.04 -0.08 0.00 -1.68 0.00 0.00 37.83 33.89 2kxg s LYS 71 CO 0.04 0.12 0.66 -0.06 -0.76 0.00 0.00 175.35 175.35 2kxg s PHE 72 N -2.48 3.46 0.00 3.18 0.08 -1.26 -1.13 117.98 119.83 2kxg s PHE 72 Ca 0.36 1.13 0.01 0.00 0.12 0.00 0.00 56.93 58.55 2kxg s PHE 72 Cb -0.01 -2.45 -0.00 0.00 -0.57 0.00 0.00 43.02 39.98 2kxg s PHE 72 CO 0.21 0.22 -0.02 0.71 -0.10 0.00 0.00 175.22 176.24 2kxg s TYR 73 N -1.80 0.18 -0.27 0.36 1.51 -0.13 -0.23 117.35 116.97 2kxg s TYR 73 Ca 0.48 -0.07 -0.06 0.00 -1.01 0.00 0.00 57.07 56.42 2kxg s TYR 73 Cb -0.12 -0.12 0.00 0.00 -0.11 0.00 0.00 41.96 41.61 2kxg s TYR 73 CO 0.19 -0.01 0.05 1.21 -1.11 0.00 0.00 175.55 175.88 2kxg s ASN 74 N -0.15 4.97 0.02 2.29 2.47 0.62 -1.63 114.94 123.53 2kxg s ASN 74 Ca -0.00 -0.58 0.08 0.00 0.42 0.00 0.00 52.86 52.78 2kxg s ASN 74 Cb -0.01 -1.86 -0.03 0.00 -1.45 0.00 0.00 41.25 37.90 2kxg s ASN 74 CO -0.00 -0.14 -0.25 -0.69 -3.72 0.00 0.00 177.10 172.30 2kxg s VAL 75 N 1.51 2.22 -0.24 -5.21 1.01 -0.52 -1.14 120.40 118.02 2kxg s VAL 75 Ca 0.04 -1.24 -0.06 0.00 0.00 0.00 0.00 61.98 60.71 2kxg s VAL 75 Cb -0.16 -1.84 -0.02 0.00 0.00 0.00 0.00 36.38 34.36 2kxg s VAL 75 CO 0.01 0.45 0.04 -0.69 0.00 0.00 0.00 175.10 174.92 2kxg s VAL 76 N -0.74 4.09 0.06 2.92 1.01 0.09 -2.35 120.40 125.47 2kxg s VAL 76 Ca 0.11 -0.25 0.08 0.00 0.00 0.00 0.00 61.98 61.93 2kxg s VAL 76 Cb -0.10 -2.90 -0.03 0.00 0.00 0.00 0.00 36.38 33.35 2kxg s VAL 76 CO 0.01 0.36 -0.22 0.68 0.00 0.00 0.00 175.10 175.93 2kxg s VAL 77 N 1.56 1.83 -0.14 2.92 -7.23 0.47 0.17 120.40 119.98 2kxg s VAL 77 Ca 0.06 -1.36 0.02 0.00 -1.81 0.00 0.00 61.98 58.89 2kxg s VAL 77 Cb -0.15 -1.60 0.01 0.00 0.56 0.00 0.00 36.38 35.20 2kxg s VAL 77 CO 0.02 0.17 -0.22 -0.22 -0.31 0.00 0.00 175.10 174.54 2kxg s LEU 78 N -1.43 2.13 -0.18 1.32 2.96 0.23 -0.20 118.68 123.51 2kxg s LEU 78 Ca 0.09 -0.59 -0.22 0.00 -0.22 0.00 0.00 54.13 53.18 2kxg s LEU 78 Cb -0.09 -1.45 -0.02 0.00 0.50 0.00 0.00 46.19 45.12 2kxg s LEU 78 CO 0.03 0.09 0.69 -0.70 -1.32 0.00 0.00 176.35 175.13 2kxg s GLU 79 N 0.78 4.26 -0.03 1.98 2.12 -1.16 -0.59 118.70 126.05 2kxg s GLU 79 Ca -0.08 0.74 0.06 0.00 0.36 0.00 0.00 54.97 56.06 2kxg s GLU 79 Cb -0.16 -3.56 -0.01 0.00 0.26 0.00 0.00 34.13 30.66 2kxg s GLU 79 CO -0.01 -0.23 -0.22 0.21 -0.54 0.00 0.00 175.26 174.47 2kxg s LYS 80 N 1.85 2.00 -0.09 4.30 2.20 -0.90 -3.75 119.74 125.35 2kxg s LYS 80 Ca 0.32 -0.79 0.18 0.00 -0.36 0.00 0.00 55.97 55.32 2kxg s LYS 80 Cb -0.16 -1.82 -0.24 0.00 -1.51 0.00 0.00 37.83 34.10 2kxg s LYS 80 CO 0.11 0.41 0.40 0.00 -0.36 0.00 0.00 175.35 175.91 2kxg n ALA 81 N 2.76 1.84 -0.32 3.13 0.00 -1.26 -2.25 120.51 124.42 2kxg n ALA 81 Ca -0.16 -0.93 -0.03 0.00 0.00 0.00 0.00 53.44 52.32 2kxg n ALA 81 Cb 0.52 -0.55 0.10 0.00 0.00 0.00 0.00 19.45 19.51 2kxg n ALA 81 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2kxg h SER 82 N 0.00 0.99 -0.66 0.00 0.87 -1.93 -2.10 113.55 110.72 2kxg h SER 82 Ca -0.32 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.22 2kxg h SER 82 Cb 1.83 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 63.55 2kxg h SER 82 CO 0.03 0.70 0.00 -0.67 -0.53 0.00 0.00 176.83 176.37 2kxg n ASP 83 N -4.49 3.78 -3.82 6.23 -0.08 -1.26 -4.98 116.55 111.93 2kxg n ASP 83 Ca 0.10 -2.00 -0.33 0.00 -1.51 0.00 0.00 54.79 51.06 2kxg n ASP 83 Cb 0.04 -0.44 0.02 0.00 2.34 0.00 0.00 41.12 43.08 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 1.59 -3.88 0.00 1.67 5.03 -0.79 -4.92 115.26 113.96 2kxg n ASN 84 Ca 0.23 -1.07 0.00 0.00 0.87 0.00 0.00 54.58 54.62 2kxg n ASN 84 Cb 0.61 -2.99 0.00 0.00 -1.02 0.00 0.00 39.78 36.37 2kxg n ASN 84 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 2kxg n SER 85 N -2.66 0.00 -4.96 6.41 7.64 -0.95 -5.05 113.62 114.04 2kxg n SER 85 Ca -0.15 0.00 -0.22 0.00 1.01 0.00 0.00 58.87 59.51 2kxg n SER 85 Cb 0.61 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.83 2kxg n SER 85 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2kxg s LEU 86 N 0.00 3.49 -0.12 -3.43 2.01 -1.26 -2.13 118.68 117.24 2kxg s LEU 86 Ca 0.00 0.15 -0.05 0.00 0.01 0.00 0.00 54.13 54.24 2kxg s LEU 86 Cb 0.00 -3.03 0.05 0.00 0.01 0.00 0.00 46.19 43.22 2kxg s LEU 86 CO 0.00 -0.89 0.26 -0.75 1.01 0.00 0.00 176.35 175.98 2kxg s LYS 87 N -4.64 0.20 -0.36 1.70 2.20 0.24 -4.85 119.74 114.24 2kxg s LYS 87 Ca 0.52 0.61 -0.24 0.00 -0.36 0.00 0.00 55.97 56.51 2kxg s LYS 87 Cb -0.10 -0.09 0.01 0.00 -1.51 0.00 0.00 37.83 36.14 2kxg s LYS 87 CO 0.38 -0.20 0.81 -1.17 -0.36 0.00 0.00 175.35 174.81 2kxg s LEU 88 N 1.63 4.10 -0.07 5.43 0.20 -1.26 0.78 118.68 129.48 2kxg s LEU 88 Ca -0.06 0.44 -0.20 0.00 0.69 0.00 0.00 54.13 54.99 2kxg s LEU 88 Cb -0.11 -3.08 -0.16 0.00 -0.43 0.00 0.00 46.19 42.42 2kxg s LEU 88 CO -0.09 -0.74 0.77 0.58 -0.29 0.00 0.00 176.35 176.59 2kxg h VAL 89 N 5.74 0.94 -2.06 1.68 2.07 -0.61 -3.48 116.25 120.54 2kxg h VAL 89 Ca -0.24 -1.32 -0.05 0.00 0.82 0.00 0.00 66.70 65.90 2kxg h VAL 89 Cb 1.09 1.63 -0.20 0.00 -1.52 0.00 0.00 31.29 32.29 2kxg h VAL 89 CO 0.92 0.26 0.13 0.00 0.02 0.00 0.00 177.57 178.90 2kxg s ALA 90 N -3.34 -1.71 -0.16 1.67 0.00 -0.87 -4.99 121.76 112.35 2kxg s ALA 90 Ca -0.12 1.66 -0.02 0.00 0.00 0.00 0.00 51.96 53.48 2kxg s ALA 90 Cb -0.00 -0.65 -0.01 0.00 0.00 0.00 0.00 23.12 22.45 2kxg s ALA 90 CO 0.47 -0.34 -0.09 0.12 0.00 0.00 0.00 175.76 175.91 2kxg s PHE 91 N -0.30 2.89 -0.01 0.00 2.19 -1.26 -0.74 117.98 120.75 2kxg s PHE 91 Ca -0.05 -0.67 0.03 0.00 0.33 0.00 0.00 56.93 56.57 2kxg s PHE 91 Cb -0.03 -1.93 -0.01 0.00 -1.31 0.00 0.00 43.02 39.74 2kxg s PHE 91 CO 0.05 -0.27 -0.10 0.08 1.83 0.00 0.00 175.22 176.81 2kxg s VAL 92 N 0.64 0.77 0.17 3.12 1.01 -0.29 -5.01 120.40 120.81 2kxg s VAL 92 Ca -0.05 -0.41 -0.28 0.00 0.00 0.00 0.00 61.98 61.24 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 0.22 0.87 -2.16 0.00 0.00 0.00 175.10 174.05 2kxg s PRO 93 N -0.21 4.69 -0.29 2.72 0.04 -1.26 -0.27 135.00 140.42 2kxg s PRO 93 Ca 0.03 1.32 0.11 0.00 0.04 0.00 0.00 61.00 62.50 2kxg s PRO 93 Cb -0.04 -3.30 0.60 0.00 0.04 0.00 0.00 34.50 31.80 2kxg s PRO 93 CO -0.00 0.47 1.60 -0.11 0.04 0.00 0.00 177.00 178.99 2kxg n LEU 94 N 1.87 4.88 0.00 -3.56 -0.00 0.67 -4.75 117.00 116.11 2kxg n LEU 94 Ca -0.03 -3.39 0.00 0.00 -0.00 0.00 0.00 56.01 52.59 2kxg n LEU 94 Cb 0.48 -0.66 0.00 0.00 -0.00 0.00 0.00 43.42 43.24 2kxg n LEU 94 CO 0.48 0.95 0.20 2.22 -0.00 0.00 0.00 177.39 181.24