#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 3.57 0.00 1.61 0.04 -1.26 -4.89 135.00 134.07 2kxg s PRO 2 Ca 0.00 1.86 0.00 0.00 0.04 0.00 0.00 61.00 62.90 2kxg s PRO 2 Cb 0.00 -2.33 0.00 0.00 0.04 0.00 0.00 34.50 32.21 2kxg s PRO 2 CO 0.00 -0.73 0.00 0.41 0.04 0.00 0.00 177.00 176.72 2kxg n GLY 3 N 0.49 -1.21 3.88 0.56 0.00 -1.26 -5.16 105.19 102.49 2kxg n GLY 3 Ca 0.08 0.74 -0.30 0.00 0.00 0.00 0.00 46.02 46.54 2kxg n GLY 3 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2kxg s PRO 4 N 0.00 2.93 -0.08 1.61 0.02 -1.26 -5.02 135.00 133.19 2kxg s PRO 4 Ca 0.00 0.51 0.20 0.00 0.02 0.00 0.00 61.00 61.72 2kxg s PRO 4 Cb 0.00 -2.03 0.42 0.00 0.02 0.00 0.00 34.50 32.92 2kxg s PRO 4 CO 0.00 -1.00 1.19 0.00 -0.33 0.00 0.00 177.00 176.86 2kxg n ALA 5 N -2.99 2.88 0.04 -1.55 0.00 -1.26 -4.86 120.51 112.77 2kxg n ALA 5 Ca 0.07 -2.72 0.00 0.00 0.00 0.00 0.00 53.44 50.79 2kxg n ALA 5 Cb 0.57 -0.58 0.00 0.00 0.00 0.00 0.00 19.45 19.44 2kxg n ALA 5 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 2kxg n ILE 6 N -0.15 0.41 -3.75 0.00 5.41 -1.26 -5.16 119.36 114.86 2kxg n ILE 6 Ca 0.11 0.14 -0.09 0.00 1.00 0.00 0.00 62.75 63.91 2kxg n ILE 6 Cb 0.96 -1.17 0.01 0.00 -0.71 0.00 0.00 39.64 38.73 2kxg n ILE 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2kxg n GLY 7 N 2.62 1.43 3.79 7.39 0.00 -1.26 -5.16 105.19 114.01 2kxg n GLY 7 Ca 0.00 -1.31 -0.38 0.00 0.00 0.00 0.00 46.02 44.32 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 -2.23 4.19 0.02 1.61 8.01 -1.26 -4.87 118.70 124.16 2kxg s GLU 8 Ca 0.16 0.63 0.07 0.00 0.01 0.00 0.00 54.97 55.84 2kxg s GLU 8 Cb -0.03 -3.29 -0.02 0.00 -4.31 0.00 0.00 34.13 26.48 2kxg s GLU 8 CO 0.12 0.52 -0.21 0.08 0.01 0.00 0.00 175.26 175.78 2kxg s VAL 9 N -0.63 1.68 0.14 2.63 1.01 -1.26 -5.15 120.40 118.82 2kxg s VAL 9 Ca 0.28 -1.07 -0.02 0.00 0.00 0.00 0.00 61.98 61.17 2kxg s VAL 9 Cb -0.18 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.73 2kxg s VAL 9 CO 0.16 0.33 0.10 0.27 0.00 0.00 0.00 175.10 175.96 2kxg s ILE 10 N -0.66 0.09 0.00 2.22 -4.36 -1.26 -5.18 121.20 112.05 2kxg s ILE 10 Ca 0.08 -1.85 0.00 0.00 -0.26 0.00 0.00 60.65 58.62 2kxg s ILE 10 Cb -0.08 -2.07 0.00 0.00 1.25 0.00 0.00 42.46 41.56 2kxg s ILE 10 CO 0.01 -0.39 0.00 0.61 0.24 0.00 0.00 174.94 175.41 2kxg n GLY 11 N -0.13 2.06 3.98 6.27 0.00 -1.25 -4.83 105.19 111.28 2kxg n GLY 11 Ca -0.05 -0.90 -0.20 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.85 4.42 0.21 -0.61 -0.00 -0.66 -4.91 121.20 116.81 2kxg s ILE 12 Ca 0.00 -1.01 -0.08 0.00 -0.00 0.00 0.00 60.65 59.56 2kxg s ILE 12 Cb 0.00 -3.54 -0.07 0.00 -0.00 0.00 0.00 42.46 38.86 2kxg s ILE 12 CO 0.00 -0.21 0.50 -0.44 -0.00 0.00 0.00 174.94 174.79 2kxg s SER 13 N -4.10 6.58 0.55 4.36 0.01 -1.26 -4.17 113.70 115.67 2kxg s SER 13 Ca 0.41 0.82 0.32 0.00 1.31 0.00 0.00 55.95 58.81 2kxg s SER 13 Cb -0.09 -2.18 1.61 0.00 0.21 0.00 0.00 66.02 65.56 2kxg s SER 13 CO 0.30 -0.05 2.11 1.62 0.41 0.00 0.00 173.24 177.63 2kxg h VAL 14 N 1.96 0.34 -0.84 3.43 3.04 -1.96 -2.18 116.25 120.04 2kxg h VAL 14 Ca -0.47 -0.44 0.18 0.00 -1.01 0.00 0.00 66.70 64.96 2kxg h VAL 14 Cb 1.17 1.32 -0.06 0.00 -2.01 0.00 0.00 31.29 31.71 2kxg h VAL 14 CO 0.70 0.07 0.56 -1.13 -1.01 0.00 0.00 177.57 176.76 2kxg h ASN 15 N 0.00 0.42 -1.99 3.17 -0.73 -2.01 -3.41 115.58 111.03 2kxg h ASN 15 Ca -0.00 0.03 -0.59 0.00 1.87 0.00 0.00 56.30 57.61 2kxg h ASN 15 Cb 0.32 -0.05 0.01 0.00 0.27 0.00 0.00 38.32 38.87 2kxg h ASN 15 CO 0.01 0.19 1.33 -0.67 -0.37 0.00 0.00 177.43 177.92 2kxg n ASP 16 N -4.50 3.43 0.25 1.15 -0.08 -0.82 -4.86 116.55 111.12 2kxg n ASP 16 Ca 0.17 0.60 0.08 0.00 -1.51 0.00 0.00 54.79 54.13 2kxg n ASP 16 Cb 0.61 -1.47 0.63 0.00 2.34 0.00 0.00 41.12 43.24 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 12.19 0.00 0.08 -0.67 0.13 -1.90 -1.72 132.00 140.11 2kxg h PRO 17 Ca -0.44 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.49 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 0.05 -0.84 0.00 -0.23 0.00 0.00 178.00 177.95 2kxg h ARG 18 N 0.00 0.43 -0.59 0.86 -0.00 -1.93 -2.37 114.38 110.77 2kxg h ARG 18 Ca -0.00 -0.57 -0.01 0.00 -0.50 0.00 0.00 59.98 58.90 2kxg h ARG 18 Cb 0.10 0.19 -0.03 0.00 0.00 0.00 0.00 29.97 30.23 2kxg h ARG 18 CO 0.01 1.22 0.33 0.28 0.00 0.00 0.00 179.97 181.81 2kxg h VAL 19 N -0.10 1.19 -0.21 2.04 2.07 -1.85 0.13 116.25 119.53 2kxg h VAL 19 Ca -0.13 -0.49 -0.15 0.00 0.82 0.00 0.00 66.70 66.75 2kxg h VAL 19 Cb 1.58 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 2kxg h VAL 19 CO 0.16 0.21 -0.50 0.07 0.02 0.00 0.00 177.57 177.53 2kxg h LYS 20 N 0.81 0.57 0.04 1.57 5.09 -1.40 0.04 116.57 123.29 2kxg h LYS 20 Ca 0.21 -0.34 -0.26 0.00 0.09 0.00 0.00 60.65 60.35 2kxg h LYS 20 Cb 0.04 0.03 0.01 0.00 0.10 0.00 0.00 32.23 32.42 2kxg h LYS 20 CO -0.03 0.94 -1.08 1.05 -2.09 0.00 0.00 179.45 178.24 2kxg h GLU 21 N 0.45 0.53 -0.04 0.07 4.11 -1.24 -1.94 114.58 116.52 2kxg h GLU 21 Ca 0.02 -0.63 -0.18 0.00 0.07 0.00 0.00 59.36 58.63 2kxg h GLU 21 Cb 1.04 0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.47 2kxg h GLU 21 CO 0.10 1.25 -0.76 0.82 0.07 0.00 0.00 179.01 180.48 2kxg h ILE 22 N 0.27 1.42 -0.09 -1.06 2.04 -0.76 -2.54 117.51 116.80 2kxg h ILE 22 Ca -0.13 -2.28 -0.04 0.00 1.00 0.00 0.00 64.86 63.41 2kxg h ILE 22 Cb 1.74 2.23 -0.00 0.00 -0.74 0.00 0.00 36.82 40.04 2kxg h ILE 22 CO 0.20 0.68 -0.09 0.00 0.00 0.00 0.00 178.15 178.94 2kxg h ALA 23 N 1.00 0.13 -0.58 1.87 0.00 -1.02 -2.29 119.26 118.37 2kxg h ALA 23 Ca -0.03 -0.29 0.04 0.00 0.00 0.00 0.00 54.91 54.63 2kxg h ALA 23 Cb 1.34 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 19.06 2kxg h ALA 23 CO 0.12 -0.04 0.33 1.05 0.00 0.00 0.00 179.25 180.71 2kxg h GLU 24 N -0.21 0.61 -0.80 0.00 4.11 -1.40 0.10 114.58 117.00 2kxg h GLU 24 Ca 0.01 -0.04 0.05 0.00 0.07 0.00 0.00 59.36 59.46 2kxg h GLU 24 Cb 0.60 -0.14 -0.05 0.00 0.50 0.00 0.00 28.75 29.67 2kxg h GLU 24 CO 0.02 0.40 0.52 0.35 0.07 0.00 0.00 179.01 180.38 2kxg h PHE 25 N 0.62 0.90 -0.45 2.06 3.04 -1.44 -1.34 116.94 120.33 2kxg h PHE 25 Ca 0.25 0.02 0.07 0.00 3.98 0.00 0.00 57.97 62.30 2kxg h PHE 25 Cb 0.12 -0.30 -0.06 0.00 2.56 0.00 0.00 35.95 38.27 2kxg h PHE 25 CO -0.08 0.49 0.11 0.00 -2.02 0.00 0.00 178.31 176.81 2kxg h ALA 26 N 1.56 0.51 -0.23 2.41 0.00 -0.38 0.22 119.26 123.34 2kxg h ALA 26 Ca 0.34 0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.28 2kxg h ALA 26 Cb 0.17 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 2kxg h ALA 26 CO -0.11 -0.29 -0.05 1.25 0.00 0.00 0.00 179.25 180.05 2kxg h LEU 27 N 0.25 0.45 -1.25 0.00 5.85 -0.86 -2.82 115.31 116.92 2kxg h LEU 27 Ca 0.22 -0.36 0.00 0.00 0.84 0.00 0.00 57.88 58.58 2kxg h LEU 27 Cb 0.27 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.18 2kxg h LEU 27 CO -0.27 0.70 0.00 0.07 -0.34 0.00 0.00 178.44 178.60 2kxg h LYS 28 N 0.19 0.00 0.17 1.25 5.09 -0.89 -3.07 116.57 119.31 2kxg h LYS 28 Ca 0.06 0.00 -0.33 0.00 0.09 0.00 0.00 60.65 60.47 2kxg h LYS 28 Cb 0.50 0.00 0.01 0.00 0.10 0.00 0.00 32.23 32.84 2kxg h LYS 28 CO 0.02 0.00 -1.57 0.37 -2.09 0.00 0.00 179.45 176.18 2kxg h GLN 29 N 0.00 0.36 -5.35 0.07 5.75 -0.45 -3.45 115.11 112.05 2kxg h GLN 29 Ca 0.00 -0.62 -0.60 0.00 -0.15 0.00 0.00 58.65 57.28 2kxg h GLN 29 Cb 0.42 0.23 -0.12 0.00 1.07 0.00 0.00 27.48 29.09 2kxg h GLN 29 CO 0.00 1.26 -0.39 -1.58 -2.65 0.00 0.00 178.83 175.47 2kxg s HIS 30 N -2.60 3.41 -0.06 3.99 2.46 -1.08 -4.90 115.29 116.50 2kxg s HIS 30 Ca -0.11 0.46 0.02 0.00 0.47 0.00 0.00 55.06 55.90 2kxg s HIS 30 Cb 0.06 -2.30 0.07 0.00 -0.13 0.00 0.00 32.58 30.28 2kxg s HIS 30 CO 0.88 0.19 0.60 0.00 -2.47 0.00 0.00 174.74 173.94 2kxg n ALA 31 N 3.79 -0.47 0.13 1.58 0.00 -1.26 -4.84 120.51 119.45 2kxg n ALA 31 Ca -0.13 -0.24 -0.22 0.00 0.00 0.00 0.00 53.44 52.85 2kxg n ALA 31 Cb 0.52 -0.48 -0.15 0.00 0.00 0.00 0.00 19.45 19.34 2kxg n ALA 31 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 2kxg h GLU 32 N 0.17 0.45 0.00 0.00 9.09 -1.99 -3.29 114.58 119.03 2kxg h GLU 32 Ca -0.13 -0.78 0.00 0.00 0.05 0.00 0.00 59.36 58.50 2kxg h GLU 32 Cb 0.96 0.29 0.00 0.00 -1.65 0.00 0.00 28.75 28.35 2kxg h GLU 32 CO -0.06 1.37 -0.45 1.96 0.05 0.00 0.00 179.01 181.88 2kxg h GLN 33 N 0.12 0.00 -3.55 1.06 4.20 -2.03 -3.49 115.11 111.42 2kxg h GLN 33 Ca -0.22 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.49 2kxg h GLN 33 Cb 2.11 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.89 2kxg h GLN 33 CO 0.25 0.00 -0.29 -1.71 -0.67 0.00 0.00 178.83 176.41 2kxg n ASN 34 N -2.89 -3.24 -4.14 1.46 2.85 -1.24 -5.12 115.26 102.93 2kxg n ASN 34 Ca 0.02 0.37 -0.10 0.00 -0.11 0.00 0.00 54.58 54.76 2kxg n ASN 34 Cb 0.54 -2.14 -0.10 0.00 1.24 0.00 0.00 39.78 39.32 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 -0.39 1.43 -0.12 1.20 2.34 -1.26 -4.99 118.68 116.90 2kxg s LEU 35 Ca -0.01 -1.23 0.02 0.00 0.06 0.00 0.00 54.13 52.97 2kxg s LEU 35 Cb 0.00 0.47 0.02 0.00 -0.56 0.00 0.00 46.19 46.11 2kxg s LEU 35 CO 0.21 -0.80 -0.16 -0.63 -1.06 0.00 0.00 176.35 173.91 2kxg s ILE 36 N -4.08 1.54 -0.38 1.48 1.01 -0.79 -5.01 121.20 114.97 2kxg s ILE 36 Ca 0.28 -0.66 -0.21 0.00 0.00 0.00 0.00 60.65 60.06 2kxg s ILE 36 Cb 0.07 -1.41 0.01 0.00 0.01 0.00 0.00 42.46 41.14 2kxg s ILE 36 CO 0.05 0.45 0.66 -0.22 0.00 0.00 0.00 174.94 175.88 2kxg s LEU 37 N 1.03 4.30 0.45 2.97 2.96 -1.26 0.84 118.68 129.97 2kxg s LEU 37 Ca -0.05 0.03 0.20 0.00 -0.22 0.00 0.00 54.13 54.09 2kxg s LEU 37 Cb -0.15 -2.81 1.08 0.00 0.50 0.00 0.00 46.19 44.82 2kxg s LEU 37 CO -0.03 -0.67 1.96 0.00 -1.32 0.00 0.00 176.35 176.29 2kxg h ALA 38 N 8.60 1.39 0.00 5.97 0.00 -0.07 -3.47 119.26 131.68 2kxg h ALA 38 Ca -0.26 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2kxg h ALA 38 Cb 1.10 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.86 2kxg h ALA 38 CO 0.86 0.28 0.00 0.41 0.00 0.00 0.00 179.25 180.80 2kxg n GLY 39 N -0.63 -0.21 3.77 0.00 0.00 -1.02 -5.01 105.19 102.10 2kxg n GLY 39 Ca -0.02 -1.23 -0.39 0.00 0.00 0.00 0.00 46.02 44.38 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 4.50 -0.02 1.61 1.01 -1.26 -1.24 120.40 123.00 2kxg s VAL 40 Ca 0.00 1.63 -0.03 0.00 0.00 0.00 0.00 61.98 63.58 2kxg s VAL 40 Cb 0.00 -4.11 -0.01 0.00 0.00 0.00 0.00 36.38 32.26 2kxg s VAL 40 CO 0.00 0.49 -0.06 -0.67 0.00 0.00 0.00 175.10 174.85 2kxg n ASP 41 N 1.92 0.54 -4.19 3.32 -0.08 -0.94 -4.86 116.55 112.25 2kxg n ASP 41 Ca -0.05 0.08 -0.12 0.00 -1.51 0.00 0.00 54.79 53.19 2kxg n ASP 41 Cb 0.49 -0.36 -0.10 0.00 2.34 0.00 0.00 41.12 43.49 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 -2.50 1.12 0.33 -1.67 0.00 -0.49 -4.91 121.76 113.64 2kxg s ALA 42 Ca -0.05 -1.67 -0.18 0.00 0.00 0.00 0.00 51.96 50.06 2kxg s ALA 42 Cb 0.01 1.35 0.03 0.00 0.00 0.00 0.00 23.12 24.51 2kxg s ALA 42 CO 0.08 -0.59 0.74 0.20 0.00 0.00 0.00 175.76 176.18 2kxg s GLY 43 N -3.15 0.19 -0.19 0.00 0.00 -1.26 -0.64 107.32 102.28 2kxg s GLY 43 Ca 0.38 -0.57 -0.17 0.00 0.00 0.00 0.00 44.72 44.36 2kxg s GLY 43 CO 0.11 -0.24 0.49 1.20 0.00 0.00 0.00 173.10 174.67 2kxg s GLN 44 N -3.17 0.57 -0.06 2.90 -1.52 0.47 -1.65 119.66 117.20 2kxg s GLN 44 Ca 0.14 0.70 0.04 0.00 -1.95 0.00 0.00 55.36 54.30 2kxg s GLN 44 Cb -0.05 0.26 -0.00 0.00 -0.22 0.00 0.00 33.01 33.00 2kxg s GLN 44 CO 0.09 -0.08 -0.19 0.42 -0.25 0.00 0.00 175.29 175.29 2kxg s ILE 45 N 0.35 1.60 -0.25 1.08 -1.09 -1.26 0.07 121.20 121.71 2kxg s ILE 45 Ca -0.01 -0.79 -0.02 0.00 -2.23 0.00 0.00 60.65 57.60 2kxg s ILE 45 Cb -0.04 -1.38 0.02 0.00 -1.58 0.00 0.00 42.46 39.48 2kxg s ILE 45 CO -0.01 0.46 -0.05 -0.63 -1.23 0.00 0.00 174.94 173.48 2kxg s ILE 46 N 0.14 2.99 0.08 2.92 1.01 -0.19 -5.02 121.20 123.13 2kxg s ILE 46 Ca -0.08 -0.93 0.00 0.00 0.00 0.00 0.00 60.65 59.64 2kxg s ILE 46 Cb -0.14 -2.49 -0.04 0.00 0.01 0.00 0.00 42.46 39.80 2kxg s ILE 46 CO 0.04 0.23 -0.04 -1.59 0.00 0.00 0.00 174.94 173.57 2kxg s LYS 47 N 1.36 0.75 0.00 2.79 0.00 -1.26 -2.48 119.74 120.90 2kxg s LYS 47 Ca 0.01 -1.30 0.00 0.00 0.00 0.00 0.00 55.97 54.68 2kxg s LYS 47 Cb -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 37.83 37.66 2kxg s LYS 47 CO -0.04 -0.07 0.00 0.41 0.00 0.00 0.00 175.35 175.65 2kxg n GLY 48 N 0.01 -0.08 3.19 0.59 0.00 -1.26 -5.04 105.19 102.60 2kxg n GLY 48 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.42 3.20 -0.30 -0.61 2.07 -1.26 -5.08 121.20 118.79 2kxg s ILE 49 Ca 0.00 -1.39 -0.23 0.00 -1.41 0.00 0.00 60.65 57.62 2kxg s ILE 49 Cb 0.00 -2.87 -0.00 0.00 0.13 0.00 0.00 42.46 39.72 2kxg s ILE 49 CO 0.00 -0.18 0.75 -2.16 -1.91 0.00 0.00 174.94 171.44 2kxg s PRO 50 N 1.28 3.98 -0.14 3.50 0.04 -1.26 -4.85 135.00 137.55 2kxg s PRO 50 Ca -0.03 0.56 0.16 0.00 0.04 0.00 0.00 61.00 61.73 2kxg s PRO 50 Cb -0.20 -3.72 0.30 0.00 0.04 0.00 0.00 34.50 30.93 2kxg s PRO 50 CO -0.00 -0.63 1.16 0.72 0.04 0.00 0.00 177.00 178.28 2kxg n HIS 51 N 6.10 0.00 -2.16 0.56 8.25 -1.26 -4.93 115.22 121.79 2kxg n HIS 51 Ca 0.03 -1.04 -0.04 0.00 -0.26 0.00 0.00 57.72 56.41 2kxg n HIS 51 Cb 0.48 -0.17 0.00 0.00 1.12 0.00 0.00 29.99 31.43 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 -1.25 -0.21 -1.53 4.41 -0.00 -1.26 -4.85 117.44 112.75 2kxg n TRP 52 Ca 0.15 0.03 0.07 0.00 -0.00 0.00 0.00 57.50 57.75 2kxg n TRP 52 Cb 0.66 -1.52 0.17 0.00 -0.00 0.00 0.00 31.31 30.62 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 1.25 1.78 -4.59 5.87 -0.08 -1.25 -4.07 116.55 115.46 2kxg n ASP 53 Ca -0.03 -3.49 -0.39 0.00 -1.51 0.00 0.00 54.79 49.36 2kxg n ASP 53 Cb 0.53 -0.48 0.03 0.00 2.34 0.00 0.00 41.12 43.55 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 -1.06 0.62 -4.58 1.67 2.85 -1.26 -4.59 115.26 108.92 2kxg n ASN 54 Ca 0.17 0.88 -0.40 0.00 -0.11 0.00 0.00 54.58 55.12 2kxg n ASN 54 Cb 0.71 -1.34 -0.09 0.00 1.24 0.00 0.00 39.78 40.30 2kxg n ASN 54 CO 0.00 0.00 0.00 -0.31 -2.11 0.00 0.00 177.26 174.84 2kxg s TYR 55 N -1.46 3.23 -0.14 1.20 1.51 -1.04 -2.94 117.35 117.71 2kxg s TYR 55 Ca 0.70 0.20 -0.04 0.00 -1.01 0.00 0.00 57.07 56.91 2kxg s TYR 55 Cb -0.47 -2.58 -0.03 0.00 -0.11 0.00 0.00 41.96 38.76 2kxg s TYR 55 CO 0.52 -0.30 0.02 0.71 -1.11 0.00 0.00 175.55 175.39 2kxg s TYR 56 N 2.01 3.18 -0.07 2.71 1.51 -0.29 -1.02 117.35 125.38 2kxg s TYR 56 Ca 0.13 0.04 0.01 0.00 -1.01 0.00 0.00 57.07 56.24 2kxg s TYR 56 Cb -0.16 -1.94 0.02 0.00 -0.11 0.00 0.00 41.96 39.77 2kxg s TYR 56 CO 0.11 0.25 -0.08 1.21 -1.11 0.00 0.00 175.55 175.93 2kxg s ASN 57 N -0.16 1.65 0.04 2.29 3.84 0.11 -0.19 114.94 122.52 2kxg s ASN 57 Ca 0.05 -0.24 -0.13 0.00 0.21 0.00 0.00 52.86 52.75 2kxg s ASN 57 Cb -0.12 -0.70 0.02 0.00 -0.55 0.00 0.00 41.25 39.89 2kxg s ASN 57 CO 0.02 -0.05 0.30 -0.76 -2.79 0.00 0.00 177.10 173.82 2kxg s LEU 58 N 1.10 0.92 -0.15 3.21 1.02 -0.90 0.18 118.68 124.05 2kxg s LEU 58 Ca -0.07 -0.19 -0.02 0.00 0.02 0.00 0.00 54.13 53.87 2kxg s LEU 58 Cb -0.14 1.31 -0.02 0.00 0.02 0.00 0.00 46.19 47.36 2kxg s LEU 58 CO -0.01 -0.60 -0.09 -0.63 0.02 0.00 0.00 176.35 175.04 2kxg s ILE 59 N -2.47 3.32 0.29 -0.59 -1.09 0.19 -1.66 121.20 119.19 2kxg s ILE 59 Ca -0.06 -0.55 0.03 0.00 -2.23 0.00 0.00 60.65 57.84 2kxg s ILE 59 Cb -0.01 -2.43 -0.06 0.00 -1.58 0.00 0.00 42.46 38.38 2kxg s ILE 59 CO -0.03 0.50 0.06 -0.76 -1.23 0.00 0.00 174.94 173.48 2kxg s LEU 60 N 0.58 2.02 -0.17 2.97 1.02 -0.48 -1.39 118.68 123.24 2kxg s LEU 60 Ca -0.06 -1.35 -0.09 0.00 0.02 0.00 0.00 54.13 52.65 2kxg s LEU 60 Cb -0.15 -0.25 -0.05 0.00 0.02 0.00 0.00 46.19 45.77 2kxg s LEU 60 CO 0.03 -0.63 0.13 -0.44 0.02 0.00 0.00 176.35 175.46 2kxg s SER 61 N -3.41 6.21 -0.10 2.29 0.01 -0.37 -1.23 113.70 117.09 2kxg s SER 61 Ca 0.36 0.30 -0.09 0.00 1.31 0.00 0.00 55.95 57.83 2kxg s SER 61 Cb 0.08 -2.06 0.03 0.00 0.21 0.00 0.00 66.02 64.28 2kxg s SER 61 CO 0.14 0.27 0.27 0.00 0.41 0.00 0.00 173.24 174.32 2kxg s ALA 62 N -0.16 -0.65 0.17 1.44 0.00 0.11 0.71 121.76 123.38 2kxg s ALA 62 Ca 0.10 0.81 0.02 0.00 0.00 0.00 0.00 51.96 52.89 2kxg s ALA 62 Cb -0.11 -0.48 -0.05 0.00 0.00 0.00 0.00 23.12 22.48 2kxg s ALA 62 CO 0.00 -0.14 0.00 -1.59 0.00 0.00 0.00 175.76 174.04 2kxg s LYS 63 N 0.36 1.09 0.19 0.00 0.00 0.25 -1.07 119.74 120.55 2kxg s LYS 63 Ca -0.02 -1.52 0.23 0.00 0.00 0.00 0.00 55.97 54.66 2kxg s LYS 63 Cb -0.03 -0.23 0.14 0.00 0.00 0.00 0.00 37.83 37.71 2kxg s LYS 63 CO -0.01 -0.14 1.18 0.45 0.00 0.00 0.00 175.35 176.83 2kxg h HIS 64 N 2.71 0.00 -2.89 1.78 3.86 -1.82 -2.11 115.15 116.69 2kxg h HIS 64 Ca -0.37 0.00 -0.12 0.00 -1.16 0.00 0.00 60.37 58.73 2kxg h HIS 64 Cb 1.20 0.00 -0.21 0.00 1.06 0.00 0.00 27.41 29.46 2kxg h HIS 64 CO 0.53 0.00 -0.25 -1.54 0.86 0.00 0.00 177.93 177.53 2kxg s SER 65 N -5.03 -0.29 0.48 2.45 1.04 -1.26 -4.88 113.70 106.21 2kxg s SER 65 Ca 0.02 0.36 0.23 0.00 0.48 0.00 0.00 55.95 57.05 2kxg s SER 65 Cb 0.11 0.49 1.20 0.00 0.10 0.00 0.00 66.02 67.92 2kxg s SER 65 CO 0.76 -0.35 1.98 1.55 0.98 0.00 0.00 173.24 178.17 2kxg h PRO 66 N 4.41 0.00 -0.08 4.02 0.13 -1.96 -2.50 132.00 136.02 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 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2kxg h PRO 66 CO 0.35 0.19 0.00 0.72 -0.23 0.00 0.00 178.00 179.03 2kxg n HIS 67 N -3.74 0.10 -4.39 1.56 8.25 -1.26 -4.91 115.22 110.84 2kxg n HIS 67 Ca -0.02 -0.05 -0.19 0.00 -0.26 0.00 0.00 57.72 57.20 2kxg n HIS 67 Cb 0.30 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.30 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 -1.90 1.49 0.92 -0.41 8.01 -0.94 -5.14 118.70 120.72 2kxg s GLU 68 Ca 0.34 -1.78 -0.12 0.00 0.01 0.00 0.00 54.97 53.41 2kxg s GLU 68 Cb 0.18 -0.79 0.06 0.00 -4.31 0.00 0.00 34.13 29.27 2kxg s GLU 68 CO 0.28 -0.11 0.66 1.19 0.01 0.00 0.00 175.26 177.28 2kxg n PHE 69 N -0.54 -0.64 -4.86 1.61 3.01 -1.26 -4.78 117.46 109.98 2kxg n PHE 69 Ca -0.04 0.30 -0.31 0.00 1.01 0.00 0.00 57.45 58.41 2kxg n PHE 69 Cb 0.65 -1.87 -0.14 0.00 -0.01 0.00 0.00 39.48 38.11 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 -2.14 3.53 0.36 4.37 0.01 -1.26 -4.57 113.70 114.00 2kxg s SER 70 Ca 0.61 -0.45 0.09 0.00 1.31 0.00 0.00 55.95 57.51 2kxg s SER 70 Cb -0.23 -0.51 -0.06 0.00 0.21 0.00 0.00 66.02 65.44 2kxg s SER 70 CO 0.63 0.28 0.04 -0.54 0.41 0.00 0.00 173.24 174.06 2kxg s LYS 71 N -1.16 2.09 0.16 12.44 -0.14 -0.24 -4.82 119.74 128.07 2kxg s LYS 71 Ca 0.13 -1.79 -0.11 0.00 -1.36 0.00 0.00 55.97 52.84 2kxg s LYS 71 Cb -0.10 -1.92 -0.07 0.00 -1.68 0.00 0.00 37.83 34.07 2kxg s LYS 71 CO 0.03 0.08 0.50 -0.06 -0.76 0.00 0.00 175.35 175.14 2kxg s PHE 72 N -2.54 3.53 -0.02 3.18 0.40 -1.26 -0.71 117.98 120.56 2kxg s PHE 72 Ca 0.36 0.89 -0.02 0.00 -0.60 0.00 0.00 56.93 57.56 2kxg s PHE 72 Cb 0.01 -2.25 0.00 0.00 0.51 0.00 0.00 43.02 41.30 2kxg s PHE 72 CO 0.20 0.40 0.04 0.71 0.70 0.00 0.00 175.22 177.27 2kxg s TYR 73 N -1.57 -0.05 -0.18 0.36 1.51 -0.37 0.61 117.35 117.66 2kxg s TYR 73 Ca 0.40 0.12 -0.04 0.00 -1.01 0.00 0.00 57.07 56.54 2kxg s TYR 73 Cb -0.13 0.01 -0.02 0.00 -0.11 0.00 0.00 41.96 41.71 2kxg s TYR 73 CO 0.20 -0.02 -0.04 1.21 -1.11 0.00 0.00 175.55 175.79 2kxg s ASN 74 N 0.03 4.58 0.12 2.29 3.04 0.18 -1.38 114.94 123.80 2kxg s ASN 74 Ca -0.00 -0.24 0.06 0.00 0.04 0.00 0.00 52.86 52.72 2kxg s ASN 74 Cb -0.00 -1.76 -0.04 0.00 -1.54 0.00 0.00 41.25 37.91 2kxg s ASN 74 CO 0.00 0.09 -0.15 0.68 -3.04 0.00 0.00 177.10 174.68 2kxg s VAL 75 N 0.85 1.39 -0.29 -5.21 -7.23 -0.66 -0.90 120.40 108.35 2kxg s VAL 75 Ca -0.01 -1.67 -0.00 0.00 -1.81 0.00 0.00 61.98 58.49 2kxg s VAL 75 Cb -0.15 -1.51 0.05 0.00 0.56 0.00 0.00 36.38 35.34 2kxg s VAL 75 CO 0.02 -0.35 -0.04 -0.69 -0.31 0.00 0.00 175.10 173.73 2kxg s VAL 76 N -1.93 2.75 -0.14 1.32 1.01 -0.25 -2.12 120.40 121.04 2kxg s VAL 76 Ca 0.08 -1.43 0.00 0.00 0.00 0.00 0.00 61.98 60.64 2kxg s VAL 76 Cb -0.06 -2.58 -0.01 0.00 0.00 0.00 0.00 36.38 33.73 2kxg s VAL 76 CO 0.03 -0.06 -0.15 -0.69 0.00 0.00 0.00 175.10 174.23 2kxg s VAL 77 N 1.22 2.81 -0.18 2.92 1.01 0.73 -0.11 120.40 128.79 2kxg s VAL 77 Ca -0.06 -0.74 -0.08 0.00 0.00 0.00 0.00 61.98 61.10 2kxg s VAL 77 Cb -0.20 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 2kxg s VAL 77 CO -0.02 0.52 0.09 -0.22 0.00 0.00 0.00 175.10 175.47 2kxg s LEU 78 N 0.54 4.00 -0.11 3.92 2.96 0.26 -1.14 118.68 129.12 2kxg s LEU 78 Ca -0.10 0.18 -0.19 0.00 -0.22 0.00 0.00 54.13 53.80 2kxg s LEU 78 Cb -0.16 -2.01 -0.04 0.00 0.50 0.00 0.00 46.19 44.48 2kxg s LEU 78 CO 0.04 0.21 0.52 -0.70 -1.32 0.00 0.00 176.35 175.10 2kxg s GLU 79 N 0.15 4.35 -0.05 1.98 2.12 -1.15 -0.18 118.70 125.92 2kxg s GLU 79 Ca 0.07 0.52 0.04 0.00 0.36 0.00 0.00 54.97 55.96 2kxg s GLU 79 Cb -0.12 -3.44 -0.00 0.00 0.26 0.00 0.00 34.13 30.83 2kxg s GLU 79 CO -0.00 0.13 -0.17 0.15 -0.54 0.00 0.00 175.26 174.83 2kxg s LYS 80 N 0.69 1.89 -0.08 4.30 1.02 -0.88 -3.96 119.74 122.72 2kxg s LYS 80 Ca 0.28 -0.61 0.13 0.00 0.02 0.00 0.00 55.97 55.78 2kxg s LYS 80 Cb -0.16 -1.61 -0.24 0.00 -0.52 0.00 0.00 37.83 35.31 2kxg s LYS 80 CO 0.12 0.21 0.52 0.00 -0.92 0.00 0.00 175.35 175.28 2kxg n ALA 81 N 3.26 1.46 -0.06 5.17 0.00 -1.26 -2.26 120.51 126.82 2kxg n ALA 81 Ca -0.19 -0.88 0.04 0.00 0.00 0.00 0.00 53.44 52.41 2kxg n ALA 81 Cb 0.53 -0.70 0.39 0.00 0.00 0.00 0.00 19.45 19.67 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 0.56 -0.29 0.00 0.02 -1.94 -1.93 113.55 109.97 2kxg h SER 82 Ca -0.35 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.59 2kxg h SER 82 Cb 2.06 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 64.47 2kxg h SER 82 CO 0.07 0.40 0.00 0.47 -1.14 0.00 0.00 176.83 176.62 2kxg n ASP 83 N -4.46 3.04 -3.86 3.07 8.00 -1.26 -5.00 116.55 116.07 2kxg n ASP 83 Ca 0.05 -1.89 -0.34 0.00 0.71 0.00 0.00 54.79 53.33 2kxg n ASP 83 Cb 0.09 -0.19 0.02 0.00 -0.02 0.00 0.00 41.12 41.01 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 1.12 -3.66 -3.73 -2.24 3.02 -0.73 -4.94 115.26 104.11 2kxg n ASN 84 Ca 0.15 -1.09 0.02 0.00 -0.03 0.00 0.00 54.58 53.63 2kxg n ASN 84 Cb 0.50 -2.83 0.01 0.00 -0.61 0.00 0.00 39.78 36.85 2kxg n ASN 84 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2kxg s SER 85 N -3.72 -0.02 0.58 6.41 1.04 -0.96 -5.05 113.70 111.98 2kxg s SER 85 Ca 0.36 -0.20 0.01 0.00 0.48 0.00 0.00 55.95 56.60 2kxg s SER 85 Cb -0.15 0.16 0.05 0.00 0.10 0.00 0.00 66.02 66.18 2kxg s SER 85 CO 0.90 -0.32 0.81 -0.76 0.98 0.00 0.00 173.24 174.86 2kxg s LEU 86 N -3.49 3.21 -0.14 2.42 2.01 -1.26 -2.06 118.68 119.36 2kxg s LEU 86 Ca 0.24 -0.04 -0.05 0.00 0.01 0.00 0.00 54.13 54.29 2kxg s LEU 86 Cb 0.01 -2.77 0.07 0.00 0.01 0.00 0.00 46.19 43.51 2kxg s LEU 86 CO -0.02 -1.26 0.28 -0.75 1.01 0.00 0.00 176.35 175.62 2kxg s LYS 87 N -4.83 0.17 -0.56 1.70 2.20 0.75 -4.85 119.74 114.31 2kxg s LYS 87 Ca 0.59 0.78 -0.26 0.00 -0.36 0.00 0.00 55.97 56.72 2kxg s LYS 87 Cb -0.10 0.01 0.04 0.00 -1.51 0.00 0.00 37.83 36.27 2kxg s LYS 87 CO 0.39 -0.28 1.07 -1.17 -0.36 0.00 0.00 175.35 175.00 2kxg s LEU 88 N 2.45 3.77 -0.06 5.43 0.20 -1.26 0.92 118.68 130.12 2kxg s LEU 88 Ca 0.01 -0.12 -0.25 0.00 0.69 0.00 0.00 54.13 54.46 2kxg s LEU 88 Cb -0.12 -3.00 -0.20 0.00 -0.43 0.00 0.00 46.19 42.44 2kxg s LEU 88 CO -0.09 -1.35 1.01 0.58 -0.29 0.00 0.00 176.35 176.21 2kxg h VAL 89 N 6.09 1.32 -2.90 1.68 2.07 -0.87 -3.48 116.25 120.17 2kxg h VAL 89 Ca -0.26 -1.45 -0.12 0.00 0.82 0.00 0.00 66.70 65.70 2kxg h VAL 89 Cb 1.06 2.24 -0.21 0.00 -1.52 0.00 0.00 31.29 32.87 2kxg h VAL 89 CO 1.14 0.35 -0.23 0.00 0.02 0.00 0.00 177.57 178.84 2kxg s ALA 90 N -3.55 -0.90 -0.14 1.67 0.00 -0.91 -4.99 121.76 112.93 2kxg s ALA 90 Ca -0.16 0.58 0.01 0.00 0.00 0.00 0.00 51.96 52.39 2kxg s ALA 90 Cb 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 23.12 23.05 2kxg s ALA 90 CO 0.61 -0.25 -0.14 0.12 0.00 0.00 0.00 175.76 176.10 2kxg s PHE 91 N -0.97 2.11 0.01 0.00 2.19 -1.26 -1.09 117.98 118.96 2kxg s PHE 91 Ca -0.10 -1.13 0.03 0.00 0.33 0.00 0.00 56.93 56.07 2kxg s PHE 91 Cb -0.04 -1.54 -0.01 0.00 -1.31 0.00 0.00 43.02 40.11 2kxg s PHE 91 CO 0.04 -0.61 -0.11 0.08 1.83 0.00 0.00 175.22 176.45 2kxg s VAL 92 N 1.33 0.86 0.14 3.12 1.01 -0.07 -5.02 120.40 121.77 2kxg s VAL 92 Ca 0.01 -0.60 -0.26 0.00 0.00 0.00 0.00 61.98 61.13 2kxg s VAL 92 Cb -0.13 -0.75 -0.07 0.00 0.00 0.00 0.00 36.38 35.42 2kxg s VAL 92 CO -0.08 0.14 0.80 -2.16 0.00 0.00 0.00 175.10 173.80 2kxg s PRO 93 N -0.52 4.58 -0.50 2.72 0.04 -1.26 0.47 135.00 140.52 2kxg s PRO 93 Ca 0.03 1.17 0.02 0.00 0.04 0.00 0.00 61.00 62.26 2kxg s PRO 93 Cb -0.05 -3.29 0.45 0.00 0.04 0.00 0.00 34.50 31.64 2kxg s PRO 93 CO 0.00 0.48 1.63 1.28 0.04 0.00 0.00 177.00 180.42 2kxg n LEU 94 N 1.96 6.36 0.00 -3.56 7.99 0.20 -4.72 117.00 125.23 2kxg n LEU 94 Ca -0.04 -4.56 0.00 0.00 -0.01 0.00 0.00 56.01 51.40 2kxg n LEU 94 Cb 0.49 -0.68 0.00 0.00 -0.11 0.00 0.00 43.42 43.12 2kxg n LEU 94 CO 0.47 1.80 0.00 2.22 -1.51 0.00 0.00 177.39 180.37