#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 4.28 -0.30 1.61 0.02 -1.26 -5.01 135.00 134.34 2kxg s PRO 2 Ca 0.00 2.25 -0.14 0.00 0.02 0.00 0.00 61.00 63.13 2kxg s PRO 2 Cb 0.00 -3.15 0.15 0.00 0.02 0.00 0.00 34.50 31.52 2kxg s PRO 2 CO 0.00 -0.45 0.89 0.20 -0.33 0.00 0.00 177.00 177.31 2kxg s GLY 3 N 0.67 -0.32 0.59 0.52 0.00 -1.26 -5.18 107.32 102.34 2kxg s GLY 3 Ca 0.62 2.86 -0.07 0.00 0.00 0.00 0.00 44.72 48.13 2kxg s GLY 3 CO 0.37 3.07 0.80 -1.55 0.00 0.00 0.00 173.10 175.80 2kxg n PRO 4 N 4.89 -0.49 0.10 2.90 -0.04 -1.26 -5.08 135.00 136.03 2kxg n PRO 4 Ca -0.12 -1.54 0.00 0.00 -0.04 0.00 0.00 63.50 61.80 2kxg n PRO 4 Cb 0.53 -0.73 0.00 0.00 -0.04 0.00 0.00 33.50 33.25 2kxg n PRO 4 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kxg n ALA 5 N -3.33 3.00 -0.09 0.55 0.00 -1.26 -4.93 120.51 114.46 2kxg n ALA 5 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.31 2kxg n ALA 5 Cb 0.39 0.11 0.00 0.00 0.00 0.00 0.00 19.45 19.95 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 -3.47 0.19 -4.09 0.00 5.41 -1.26 -5.05 119.36 111.09 2kxg n ILE 6 Ca 0.00 -0.55 -0.31 0.00 1.00 0.00 0.00 62.75 62.89 2kxg n ILE 6 Cb 0.00 0.97 -0.07 0.00 -0.71 0.00 0.00 39.64 39.83 2kxg n ILE 6 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 2kxg s GLY 7 N -0.19 1.99 -0.05 7.39 0.00 -1.26 -5.11 107.32 110.08 2kxg s GLY 7 Ca 0.00 -1.02 -0.00 0.00 0.00 0.00 0.00 44.72 43.70 2kxg s GLY 7 CO 0.00 -0.98 -0.01 -0.54 0.00 0.00 0.00 173.10 171.58 2kxg s GLU 8 N -2.23 0.54 0.02 2.90 8.01 -1.26 -4.83 118.70 121.86 2kxg s GLU 8 Ca 0.27 0.07 0.07 0.00 0.01 0.00 0.00 54.97 55.38 2kxg s GLU 8 Cb -0.12 -0.79 -0.02 0.00 -4.31 0.00 0.00 34.13 28.89 2kxg s GLU 8 CO 0.19 -0.21 -0.20 0.08 0.01 0.00 0.00 175.26 175.13 2kxg s VAL 9 N 1.51 1.58 0.06 2.63 1.01 -1.26 -5.15 120.40 120.78 2kxg s VAL 9 Ca -0.02 -1.06 0.02 0.00 0.00 0.00 0.00 61.98 60.91 2kxg s VAL 9 Cb -0.13 -1.36 -0.03 0.00 0.00 0.00 0.00 36.38 34.86 2kxg s VAL 9 CO -0.03 0.27 -0.07 0.27 0.00 0.00 0.00 175.10 175.54 2kxg s ILE 10 N -0.69 0.52 0.18 2.22 -0.00 -1.26 -5.17 121.20 117.01 2kxg s ILE 10 Ca 0.07 -1.37 0.00 0.00 -0.00 0.00 0.00 60.65 59.35 2kxg s ILE 10 Cb -0.08 -0.96 -0.00 0.00 -0.00 0.00 0.00 42.46 41.41 2kxg s ILE 10 CO 0.01 -0.59 0.00 0.61 -0.00 0.00 0.00 174.94 174.98 2kxg n GLY 11 N 0.93 3.96 3.94 6.27 0.00 -1.26 -4.88 105.19 114.15 2kxg n GLY 11 Ca -0.19 -2.26 -0.25 0.00 0.00 0.00 0.00 46.02 43.32 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 -1.68 5.20 0.36 -0.61 -0.00 -0.74 -4.90 121.20 118.82 2kxg s ILE 12 Ca 0.00 -0.51 -0.08 0.00 -0.00 0.00 0.00 60.65 60.06 2kxg s ILE 12 Cb 0.00 -3.79 -0.06 0.00 -0.00 0.00 0.00 42.46 38.61 2kxg s ILE 12 CO 0.00 -0.29 0.69 -0.44 -0.00 0.00 0.00 174.94 174.90 2kxg s SER 13 N -3.51 6.50 0.59 4.36 0.01 -1.26 -4.13 113.70 116.25 2kxg s SER 13 Ca 0.38 0.98 0.37 0.00 1.31 0.00 0.00 55.95 58.98 2kxg s SER 13 Cb -0.10 -2.26 1.76 0.00 0.21 0.00 0.00 66.02 65.63 2kxg s SER 13 CO 0.31 -0.32 2.14 1.62 0.41 0.00 0.00 173.24 177.39 2kxg h VAL 14 N 1.21 0.08 -0.79 3.43 3.04 -1.95 -2.33 116.25 118.94 2kxg h VAL 14 Ca -0.47 -0.34 0.13 0.00 -1.01 0.00 0.00 66.70 65.00 2kxg h VAL 14 Cb 1.19 1.31 -0.06 0.00 -2.01 0.00 0.00 31.29 31.72 2kxg h VAL 14 CO 0.65 0.02 0.52 -1.13 -1.01 0.00 0.00 177.57 176.61 2kxg h ASN 15 N 0.00 0.53 -2.09 3.17 -1.24 -2.01 -3.41 115.58 110.54 2kxg h ASN 15 Ca -0.00 0.02 -0.57 0.00 0.71 0.00 0.00 56.30 56.46 2kxg h ASN 15 Cb 0.31 -0.08 0.01 0.00 0.73 0.00 0.00 38.32 39.29 2kxg h ASN 15 CO 0.00 0.29 1.35 -0.67 -1.29 0.00 0.00 177.43 177.11 2kxg n ASP 16 N -4.51 3.59 0.25 1.15 -0.08 -0.88 -4.86 116.55 111.21 2kxg n ASP 16 Ca 0.14 0.56 0.13 0.00 -1.51 0.00 0.00 54.79 54.12 2kxg n ASP 16 Cb 0.44 -1.51 0.78 0.00 2.34 0.00 0.00 41.12 43.17 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 12.62 0.00 0.04 -0.67 0.13 -1.90 -1.78 132.00 140.44 2kxg h PRO 17 Ca -0.45 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.61 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 0.95 0.00 -0.30 0.00 -0.23 0.00 0.00 178.00 178.43 2kxg h ARG 18 N 0.00 0.14 -0.97 0.86 2.47 -1.93 -2.53 114.38 112.42 2kxg h ARG 18 Ca 0.03 -0.20 0.04 0.00 -1.26 0.00 0.00 59.98 58.59 2kxg h ARG 18 Cb 0.12 0.07 -0.06 0.00 -1.65 0.00 0.00 29.97 28.45 2kxg h ARG 18 CO -0.00 1.03 0.63 0.28 0.56 0.00 0.00 179.97 182.47 2kxg h VAL 19 N -0.66 1.14 -0.09 2.04 2.07 -1.83 0.35 116.25 119.28 2kxg h VAL 19 Ca -0.05 -0.41 -0.19 0.00 0.82 0.00 0.00 66.70 66.87 2kxg h VAL 19 Cb 1.16 -0.16 -0.00 0.00 -1.52 0.00 0.00 31.29 30.77 2kxg h VAL 19 CO 0.06 0.22 -0.75 0.07 0.02 0.00 0.00 177.57 177.19 2kxg h LYS 20 N 1.20 0.49 0.01 1.57 5.09 -1.43 -0.48 116.57 123.02 2kxg h LYS 20 Ca 0.39 -0.40 -0.23 0.00 0.09 0.00 0.00 60.65 60.50 2kxg h LYS 20 Cb 0.04 0.09 0.01 0.00 0.10 0.00 0.00 32.23 32.46 2kxg h LYS 20 CO -0.14 1.04 -0.98 1.05 -2.09 0.00 0.00 179.45 178.33 2kxg h GLU 21 N 0.33 0.43 -0.06 0.07 4.11 -1.01 -2.35 114.58 116.10 2kxg h GLU 21 Ca -0.04 -0.48 -0.22 0.00 0.07 0.00 0.00 59.36 58.69 2kxg h GLU 21 Cb 1.34 0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.73 2kxg h GLU 21 CO 0.13 1.14 -0.85 0.82 0.07 0.00 0.00 179.01 180.32 2kxg h ILE 22 N 0.24 1.35 0.19 -1.06 2.04 -0.36 -2.16 117.51 117.76 2kxg h ILE 22 Ca -0.09 -2.22 -0.01 0.00 1.00 0.00 0.00 64.86 63.54 2kxg h ILE 22 Cb 1.62 2.22 0.00 0.00 -0.74 0.00 0.00 36.82 39.92 2kxg h ILE 22 CO 0.17 0.68 -0.09 0.00 0.00 0.00 0.00 178.15 178.91 2kxg h ALA 23 N 0.72 -0.26 -0.71 1.87 0.00 -1.13 -1.89 119.26 117.88 2kxg h ALA 23 Ca -0.06 -0.17 0.09 0.00 0.00 0.00 0.00 54.91 54.76 2kxg h ALA 23 Cb 1.47 0.10 -0.07 0.00 0.00 0.00 0.00 17.79 19.29 2kxg h ALA 23 CO 0.16 -0.49 0.36 1.05 0.00 0.00 0.00 179.25 180.33 2kxg h GLU 24 N -0.57 0.61 -0.62 0.00 4.11 -1.50 0.11 114.58 116.72 2kxg h GLU 24 Ca -0.03 -0.04 0.05 0.00 0.07 0.00 0.00 59.36 59.41 2kxg h GLU 24 Cb 0.43 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.50 2kxg h GLU 24 CO 0.04 0.40 0.41 0.35 0.07 0.00 0.00 179.01 180.28 2kxg h PHE 25 N 0.63 0.66 -0.26 2.06 3.04 -1.30 -1.46 116.94 120.30 2kxg h PHE 25 Ca 0.34 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.31 2kxg h PHE 25 Cb 0.33 -0.22 -0.01 0.00 2.56 0.00 0.00 35.95 38.60 2kxg h PHE 25 CO -0.10 0.37 0.17 0.00 -2.02 0.00 0.00 178.31 176.73 2kxg h ALA 26 N 1.65 0.34 -0.39 2.41 0.00 0.06 0.19 119.26 123.51 2kxg h ALA 26 Ca 0.26 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 2kxg h ALA 26 Cb 0.17 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 2kxg h ALA 26 CO -0.07 -0.18 0.04 1.25 0.00 0.00 0.00 179.25 180.29 2kxg h LEU 27 N 0.35 0.64 -0.98 0.00 5.85 -0.96 -2.34 115.31 117.87 2kxg h LEU 27 Ca 0.10 -0.28 0.00 0.00 0.84 0.00 0.00 57.88 58.54 2kxg h LEU 27 Cb -0.02 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 40.84 2kxg h LEU 27 CO -0.02 0.76 0.00 0.07 -0.34 0.00 0.00 178.44 178.91 2kxg h LYS 28 N 0.50 0.00 0.16 1.25 2.10 -1.12 -3.16 116.57 116.31 2kxg h LYS 28 Ca 0.12 0.00 -0.32 0.00 -2.00 0.00 0.00 60.65 58.44 2kxg h LYS 28 Cb 0.40 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.74 2kxg h LYS 28 CO 0.01 0.00 -1.57 0.37 -2.00 0.00 0.00 179.45 176.26 2kxg h GLN 29 N 0.00 0.35 -5.17 0.07 5.75 -0.40 -3.45 115.11 112.27 2kxg h GLN 29 Ca 0.00 -0.59 -0.63 0.00 -0.15 0.00 0.00 58.65 57.28 2kxg h GLN 29 Cb 0.57 0.22 -0.19 0.00 1.07 0.00 0.00 27.48 29.15 2kxg h GLN 29 CO 0.00 1.24 -0.59 -1.58 -2.65 0.00 0.00 178.83 175.25 2kxg s HIS 30 N -2.61 3.17 -0.20 3.99 2.46 -0.90 -4.93 115.29 116.27 2kxg s HIS 30 Ca -0.11 -0.12 0.04 0.00 0.47 0.00 0.00 55.06 55.34 2kxg s HIS 30 Cb 0.06 -2.12 0.15 0.00 -0.13 0.00 0.00 32.58 30.53 2kxg s HIS 30 CO 0.87 -0.04 0.97 0.00 -2.47 0.00 0.00 174.74 174.07 2kxg n ALA 31 N 4.02 -0.63 -0.09 1.58 0.00 -1.26 -4.77 120.51 119.35 2kxg n ALA 31 Ca -0.16 -0.46 -0.07 0.00 0.00 0.00 0.00 53.44 52.74 2kxg n ALA 31 Cb 0.52 -0.76 0.10 0.00 0.00 0.00 0.00 19.45 19.31 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 0.71 0.78 -0.23 0.00 4.81 -1.98 -3.19 114.58 115.49 2kxg h GLU 32 Ca -0.28 -0.30 0.00 0.00 -0.13 0.00 0.00 59.36 58.64 2kxg h GLU 32 Cb 1.16 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.50 2kxg h GLU 32 CO -0.11 0.91 0.00 0.00 -0.73 0.00 0.00 179.01 179.09 2kxg n GLN 33 N -4.12 1.91 -2.31 1.92 10.64 -1.26 -5.06 117.38 119.09 2kxg n GLN 33 Ca 0.00 -1.79 -0.03 0.00 -1.83 0.00 0.00 57.00 53.35 2kxg n GLN 33 Cb 0.42 -1.32 -0.03 0.00 -0.86 0.00 0.00 30.24 28.45 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 0.84 -2.31 -4.13 2.61 2.85 -1.21 -5.09 115.26 108.82 2kxg n ASN 34 Ca 0.12 1.00 -0.13 0.00 -0.11 0.00 0.00 54.58 55.45 2kxg n ASN 34 Cb 0.43 -4.11 -0.11 0.00 1.24 0.00 0.00 39.78 37.22 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 -0.68 2.36 -0.16 1.20 0.05 -1.26 -4.99 118.68 115.20 2kxg s LEU 35 Ca -0.15 -0.74 0.00 0.00 0.05 0.00 0.00 54.13 53.29 2kxg s LEU 35 Cb 0.01 -0.22 0.00 0.00 -2.05 0.00 0.00 46.19 43.94 2kxg s LEU 35 CO 0.58 -0.27 -0.16 -0.63 -0.55 0.00 0.00 176.35 175.31 2kxg s ILE 36 N -2.21 2.53 -0.31 1.48 1.01 -0.91 -5.01 121.20 117.78 2kxg s ILE 36 Ca 0.00 -0.81 -0.21 0.00 0.00 0.00 0.00 60.65 59.64 2kxg s ILE 36 Cb -0.04 -2.06 -0.01 0.00 0.01 0.00 0.00 42.46 40.35 2kxg s ILE 36 CO -0.01 0.52 0.64 -0.22 0.00 0.00 0.00 174.94 175.87 2kxg s LEU 37 N 0.90 4.14 0.38 2.97 2.96 -1.26 0.84 118.68 129.62 2kxg s LEU 37 Ca -0.04 0.44 0.11 0.00 -0.22 0.00 0.00 54.13 54.42 2kxg s LEU 37 Cb -0.15 -2.84 0.75 0.00 0.50 0.00 0.00 46.19 44.45 2kxg s LEU 37 CO -0.02 -0.49 1.87 0.00 -1.32 0.00 0.00 176.35 176.39 2kxg h ALA 38 N 8.18 1.44 0.00 5.97 0.00 -0.06 -3.47 119.26 131.33 2kxg h ALA 38 Ca -0.26 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.38 2kxg h ALA 38 Cb 1.12 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.84 2kxg h ALA 38 CO 0.81 0.40 0.00 0.41 0.00 0.00 0.00 179.25 180.87 2kxg n GLY 39 N -0.68 1.46 3.70 0.00 0.00 -1.02 -5.00 105.19 103.67 2kxg n GLY 39 Ca -0.01 -1.14 -0.42 0.00 0.00 0.00 0.00 46.02 44.45 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 4.18 -0.12 1.61 1.01 -1.26 -1.24 120.40 122.58 2kxg s VAL 40 Ca 0.00 1.55 -0.12 0.00 0.00 0.00 0.00 61.98 63.41 2kxg s VAL 40 Cb 0.00 -4.00 -0.04 0.00 0.00 0.00 0.00 36.38 32.34 2kxg s VAL 40 CO 0.00 0.08 -0.24 -0.67 0.00 0.00 0.00 175.10 174.27 2kxg n ASP 41 N 4.31 1.38 -3.95 3.32 2.03 -1.07 -4.87 116.55 117.70 2kxg n ASP 41 Ca 0.09 0.23 -0.09 0.00 0.52 0.00 0.00 54.79 55.54 2kxg n ASP 41 Cb 0.47 -0.66 -0.06 0.00 -0.72 0.00 0.00 41.12 40.15 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 -2.90 -0.22 0.26 -1.67 0.00 0.16 -4.99 121.76 112.40 2kxg s ALA 42 Ca -0.20 -0.80 -0.18 0.00 0.00 0.00 0.00 51.96 50.78 2kxg s ALA 42 Cb 0.03 0.97 0.01 0.00 0.00 0.00 0.00 23.12 24.13 2kxg s ALA 42 CO 0.30 -0.76 0.61 0.20 0.00 0.00 0.00 175.76 176.11 2kxg s GLY 43 N -2.98 0.14 -0.03 0.00 0.00 -1.26 -0.46 107.32 102.73 2kxg s GLY 43 Ca 0.19 -0.51 -0.02 0.00 0.00 0.00 0.00 44.72 44.38 2kxg s GLY 43 CO 0.04 -0.31 0.07 1.20 0.00 0.00 0.00 173.10 174.11 2kxg s GLN 44 N -3.95 0.07 -0.13 2.90 -0.21 0.49 -1.80 119.66 117.04 2kxg s GLN 44 Ca 0.15 0.14 0.02 0.00 0.02 0.00 0.00 55.36 55.69 2kxg s GLN 44 Cb -0.03 -0.02 0.01 0.00 1.00 0.00 0.00 33.01 33.97 2kxg s GLN 44 CO 0.07 -0.05 -0.18 0.42 -2.12 0.00 0.00 175.29 173.43 2kxg s ILE 45 N 0.28 1.77 -0.30 1.08 1.01 -1.26 -0.07 121.20 123.72 2kxg s ILE 45 Ca -0.02 -0.80 -0.07 0.00 0.00 0.00 0.00 60.65 59.75 2kxg s ILE 45 Cb -0.03 -1.60 0.01 0.00 0.01 0.00 0.00 42.46 40.85 2kxg s ILE 45 CO -0.01 0.49 0.09 -0.63 0.00 0.00 0.00 174.94 174.89 2kxg s ILE 46 N 0.96 4.09 0.12 2.92 1.01 -0.06 -5.02 121.20 125.21 2kxg s ILE 46 Ca -0.06 -0.63 0.00 0.00 0.00 0.00 0.00 60.65 59.96 2kxg s ILE 46 Cb -0.15 -3.10 -0.04 0.00 0.01 0.00 0.00 42.46 39.18 2kxg s ILE 46 CO -0.03 0.08 0.00 -1.59 0.00 0.00 0.00 174.94 173.41 2kxg s LYS 47 N 1.52 0.88 0.04 2.79 0.00 -1.26 -2.52 119.74 121.18 2kxg s LYS 47 Ca 0.03 -1.39 0.00 0.00 0.00 0.00 0.00 55.97 54.61 2kxg s LYS 47 Cb -0.17 0.05 0.00 0.00 0.00 0.00 0.00 37.83 37.71 2kxg s LYS 47 CO 0.03 -0.16 0.00 0.41 0.00 0.00 0.00 175.35 175.64 2kxg n GLY 48 N -0.07 -0.64 3.05 0.59 0.00 -1.26 -5.06 105.19 101.80 2kxg n GLY 48 Ca -0.09 0.11 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.11 2.12 -0.32 -0.61 2.07 -1.26 -5.10 121.20 117.00 2kxg s ILE 49 Ca 0.00 -1.66 -0.22 0.00 -1.41 0.00 0.00 60.65 57.36 2kxg s ILE 49 Cb 0.00 -2.27 -0.00 0.00 0.13 0.00 0.00 42.46 40.32 2kxg s ILE 49 CO 0.00 -0.09 0.69 -2.16 -1.91 0.00 0.00 174.94 171.48 2kxg s PRO 50 N 1.11 3.89 -0.15 3.50 0.04 -1.26 -4.85 135.00 137.27 2kxg s PRO 50 Ca -0.07 0.37 0.16 0.00 0.04 0.00 0.00 61.00 61.49 2kxg s PRO 50 Cb -0.20 -3.74 0.33 0.00 0.04 0.00 0.00 34.50 30.93 2kxg s PRO 50 CO -0.05 -0.64 1.17 0.72 0.04 0.00 0.00 177.00 178.23 2kxg n HIS 51 N 6.04 0.00 -2.30 0.56 8.25 -1.26 -4.92 115.22 121.60 2kxg n HIS 51 Ca 0.01 -1.12 -0.05 0.00 -0.26 0.00 0.00 57.72 56.29 2kxg n HIS 51 Cb 0.48 -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 -0.38 -1.59 4.41 -0.00 -1.26 -4.80 117.44 112.60 2kxg n TRP 52 Ca 0.16 0.07 0.06 0.00 -0.00 0.00 0.00 57.50 57.80 2kxg n TRP 52 Cb 0.67 -1.81 0.17 0.00 -0.00 0.00 0.00 31.31 30.34 2kxg n TRP 52 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 177.69 177.29 2kxg n ASP 53 N 0.84 1.72 -4.69 5.87 5.75 -1.25 -3.46 116.55 121.32 2kxg n ASP 53 Ca -0.04 -3.44 -0.40 0.00 -0.01 0.00 0.00 54.79 50.89 2kxg n ASP 53 Cb 0.54 -0.47 0.02 0.00 -1.03 0.00 0.00 41.12 40.18 2kxg n ASP 53 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 2kxg n ASN 54 N -0.98 2.14 -4.62 -1.12 2.85 -1.26 -4.69 115.26 107.58 2kxg n ASN 54 Ca 0.16 1.02 -0.38 0.00 -0.11 0.00 0.00 54.58 55.28 2kxg n ASN 54 Cb 0.73 -1.48 -0.10 0.00 1.24 0.00 0.00 39.78 40.17 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 -1.28 3.26 -0.08 1.20 1.51 -1.05 -2.82 117.35 118.09 2kxg s TYR 55 Ca 0.66 0.29 -0.02 0.00 -1.01 0.00 0.00 57.07 56.99 2kxg s TYR 55 Cb -0.48 -2.44 -0.03 0.00 -0.11 0.00 0.00 41.96 38.90 2kxg s TYR 55 CO 0.54 -0.12 -0.01 0.71 -1.11 0.00 0.00 175.55 175.56 2kxg s TYR 56 N 1.68 3.13 -0.17 2.71 1.51 -0.08 -0.89 117.35 125.25 2kxg s TYR 56 Ca 0.11 0.17 -0.04 0.00 -1.01 0.00 0.00 57.07 56.30 2kxg s TYR 56 Cb -0.15 -1.78 0.06 0.00 -0.11 0.00 0.00 41.96 39.97 2kxg s TYR 56 CO 0.09 0.45 0.06 1.21 -1.11 0.00 0.00 175.55 176.25 2kxg s ASN 57 N -0.86 2.52 0.20 2.29 2.47 0.90 -1.06 114.94 121.40 2kxg s ASN 57 Ca 0.13 -0.65 0.02 0.00 0.42 0.00 0.00 52.86 52.78 2kxg s ASN 57 Cb -0.11 -0.42 -0.05 0.00 -1.45 0.00 0.00 41.25 39.22 2kxg s ASN 57 CO 0.02 -0.32 0.03 -0.76 -3.72 0.00 0.00 177.10 172.36 2kxg s LEU 58 N 2.00 1.95 -0.09 3.21 1.02 -0.99 0.19 118.68 125.96 2kxg s LEU 58 Ca 0.01 -1.24 0.02 0.00 0.02 0.00 0.00 54.13 52.93 2kxg s LEU 58 Cb -0.16 -0.03 0.02 0.00 0.02 0.00 0.00 46.19 46.04 2kxg s LEU 58 CO -0.08 -0.62 -0.12 -0.63 0.02 0.00 0.00 176.35 174.91 2kxg s ILE 59 N -3.69 1.23 0.29 -0.59 -1.09 0.39 -1.39 121.20 116.35 2kxg s ILE 59 Ca 0.29 -0.50 0.03 0.00 -2.23 0.00 0.00 60.65 58.23 2kxg s ILE 59 Cb 0.07 -1.15 -0.06 0.00 -1.58 0.00 0.00 42.46 39.74 2kxg s ILE 59 CO 0.07 0.39 0.06 -0.76 -1.23 0.00 0.00 174.94 173.47 2kxg s LEU 60 N 0.93 1.99 -0.04 2.97 1.02 -0.62 -0.66 118.68 124.28 2kxg s LEU 60 Ca -0.09 -1.36 -0.12 0.00 0.02 0.00 0.00 54.13 52.58 2kxg s LEU 60 Cb -0.15 -0.23 -0.05 0.00 0.02 0.00 0.00 46.19 45.78 2kxg s LEU 60 CO 0.00 -0.64 0.32 -0.44 0.02 0.00 0.00 176.35 175.61 2kxg s SER 61 N -3.40 6.66 -0.08 2.29 0.01 -0.38 -1.53 113.70 117.27 2kxg s SER 61 Ca 0.36 0.79 -0.22 0.00 1.31 0.00 0.00 55.95 58.19 2kxg s SER 61 Cb 0.08 -2.19 0.05 0.00 0.21 0.00 0.00 66.02 64.17 2kxg s SER 61 CO 0.14 0.35 0.51 0.00 0.41 0.00 0.00 173.24 174.65 2kxg s ALA 62 N -1.08 -1.29 0.20 1.44 0.00 -0.65 0.70 121.76 121.09 2kxg s ALA 62 Ca 0.21 1.02 -0.11 0.00 0.00 0.00 0.00 51.96 53.08 2kxg s ALA 62 Cb -0.15 -0.22 -0.00 0.00 0.00 0.00 0.00 23.12 22.74 2kxg s ALA 62 CO 0.10 -0.30 0.38 -1.59 0.00 0.00 0.00 175.76 174.35 2kxg s LYS 63 N -0.81 1.32 0.00 0.00 0.00 0.25 -2.25 119.74 118.24 2kxg s LYS 63 Ca -0.09 -1.17 0.20 0.00 0.00 0.00 0.00 55.97 54.91 2kxg s LYS 63 Cb -0.03 0.43 -0.03 0.00 0.00 0.00 0.00 37.83 38.20 2kxg s LYS 63 CO 0.05 -0.52 0.98 0.72 0.00 0.00 0.00 175.35 176.59 2kxg n HIS 64 N -0.29 0.00 -3.74 1.78 8.25 -1.26 -2.13 115.22 117.82 2kxg n HIS 64 Ca -0.05 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.27 2kxg n HIS 64 Cb 0.63 0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.65 2kxg n HIS 64 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 2kxg s SER 65 N -2.31 -0.26 0.33 0.41 1.04 -1.26 -4.97 113.70 106.69 2kxg s SER 65 Ca 0.16 0.24 0.05 0.00 0.48 0.00 0.00 55.95 56.87 2kxg s SER 65 Cb 0.16 0.41 0.59 0.00 0.10 0.00 0.00 66.02 67.28 2kxg s SER 65 CO 0.54 -0.40 1.86 1.55 0.98 0.00 0.00 173.24 177.76 2kxg h PRO 66 N 4.11 0.49 -0.56 4.02 0.13 -1.96 -2.39 132.00 135.84 2kxg h PRO 66 Ca -0.29 -0.11 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 2kxg h PRO 66 Cb 1.18 -0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.24 2kxg h PRO 66 CO 0.38 0.55 0.00 0.72 -0.23 0.00 0.00 178.00 179.42 2kxg n HIS 67 N -4.26 0.78 -4.13 1.56 8.25 -1.26 -4.91 115.22 111.25 2kxg n HIS 67 Ca 0.01 -0.32 -0.24 0.00 -0.26 0.00 0.00 57.72 56.91 2kxg n HIS 67 Cb 0.27 -0.14 -0.07 0.00 1.12 0.00 0.00 29.99 31.17 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 -1.67 2.27 1.36 -0.41 2.02 -0.90 -5.14 118.70 116.23 2kxg s GLU 68 Ca 0.28 -1.70 -0.22 0.00 0.02 0.00 0.00 54.97 53.34 2kxg s GLU 68 Cb 0.17 -2.06 0.35 0.00 0.10 0.00 0.00 34.13 32.69 2kxg s GLU 68 CO 0.14 0.01 0.99 -0.06 0.02 0.00 0.00 175.26 176.37 2kxg s PHE 69 N -2.51 -0.39 -0.12 1.61 0.40 -1.26 -4.90 117.98 110.80 2kxg s PHE 69 Ca 0.39 0.50 -0.00 0.00 -0.60 0.00 0.00 56.93 57.21 2kxg s PHE 69 Cb 0.00 -3.11 0.02 0.00 0.51 0.00 0.00 43.02 40.45 2kxg s PHE 69 CO 0.22 -4.68 -0.09 -1.12 0.70 0.00 0.00 175.22 170.25 2kxg s SER 70 N -3.48 2.30 0.35 1.36 0.01 -1.26 -4.54 113.70 108.44 2kxg s SER 70 Ca 0.70 -0.35 0.08 0.00 1.31 0.00 0.00 55.95 57.68 2kxg s SER 70 Cb -0.11 -0.91 -0.03 0.00 0.21 0.00 0.00 66.02 65.18 2kxg s SER 70 CO 0.57 -0.11 0.27 -0.54 0.41 0.00 0.00 173.24 173.84 2kxg s LYS 71 N 1.66 2.62 0.17 12.44 3.01 -0.96 -4.82 119.74 133.87 2kxg s LYS 71 Ca 0.05 -1.38 -0.12 0.00 -1.01 0.00 0.00 55.97 53.50 2kxg s LYS 71 Cb -0.13 -2.40 -0.07 0.00 -1.01 0.00 0.00 37.83 34.23 2kxg s LYS 71 CO -0.09 0.06 0.53 -0.06 0.51 0.00 0.00 175.35 176.30 2kxg s PHE 72 N -2.35 3.54 -0.02 3.18 0.40 -1.26 -1.64 117.98 119.83 2kxg s PHE 72 Ca 0.41 0.97 -0.02 0.00 -0.60 0.00 0.00 56.93 57.69 2kxg s PHE 72 Cb -0.05 -2.31 0.01 0.00 0.51 0.00 0.00 43.02 41.19 2kxg s PHE 72 CO 0.26 0.38 0.06 0.71 0.70 0.00 0.00 175.22 177.33 2kxg s TYR 73 N -1.58 -0.06 -0.15 0.36 1.51 -0.58 0.39 117.35 117.25 2kxg s TYR 73 Ca 0.41 0.17 -0.03 0.00 -1.01 0.00 0.00 57.07 56.61 2kxg s TYR 73 Cb -0.14 -0.03 -0.02 0.00 -0.11 0.00 0.00 41.96 41.66 2kxg s TYR 73 CO 0.20 -0.05 -0.06 1.21 -1.11 0.00 0.00 175.55 175.73 2kxg s ASN 74 N 0.30 4.59 0.05 2.29 3.84 0.13 -1.59 114.94 124.55 2kxg s ASN 74 Ca -0.02 -0.18 0.05 0.00 0.21 0.00 0.00 52.86 52.92 2kxg s ASN 74 Cb -0.03 -1.73 -0.02 0.00 -0.55 0.00 0.00 41.25 38.92 2kxg s ASN 74 CO -0.01 0.17 -0.15 0.68 -2.79 0.00 0.00 177.10 175.00 2kxg s VAL 75 N 0.33 1.22 -0.36 -5.21 -7.23 -0.49 -0.41 120.40 108.25 2kxg s VAL 75 Ca -0.06 -1.09 -0.10 0.00 -1.81 0.00 0.00 61.98 58.93 2kxg s VAL 75 Cb -0.15 -1.11 0.03 0.00 0.56 0.00 0.00 36.38 35.71 2kxg s VAL 75 CO 0.04 0.01 0.18 -0.69 -0.31 0.00 0.00 175.10 174.32 2kxg s VAL 76 N -0.90 4.40 -0.03 1.32 1.01 -0.52 -2.36 120.40 123.31 2kxg s VAL 76 Ca 0.02 -0.89 0.07 0.00 0.00 0.00 0.00 61.98 61.18 2kxg s VAL 76 Cb -0.08 -3.45 -0.02 0.00 0.00 0.00 0.00 36.38 32.83 2kxg s VAL 76 CO 0.02 -0.20 -0.23 -0.69 0.00 0.00 0.00 175.10 173.99 2kxg s VAL 77 N 1.52 2.27 -0.15 2.92 1.01 -0.22 0.21 120.40 127.97 2kxg s VAL 77 Ca 0.01 -1.02 -0.00 0.00 0.00 0.00 0.00 61.98 60.97 2kxg s VAL 77 Cb -0.19 -1.81 -0.01 0.00 0.00 0.00 0.00 36.38 34.37 2kxg s VAL 77 CO 0.06 0.58 -0.13 -0.22 0.00 0.00 0.00 175.10 175.38 2kxg s LEU 78 N -0.56 2.62 -0.16 3.92 2.96 0.14 -0.90 118.68 126.70 2kxg s LEU 78 Ca 0.08 -0.40 -0.19 0.00 -0.22 0.00 0.00 54.13 53.40 2kxg s LEU 78 Cb -0.11 -1.60 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 2kxg s LEU 78 CO -0.00 0.11 0.55 -0.70 -1.32 0.00 0.00 176.35 174.99 2kxg s GLU 79 N 0.65 4.27 -0.04 1.98 2.12 -1.13 -0.83 118.70 125.72 2kxg s GLU 79 Ca -0.07 0.52 0.04 0.00 0.36 0.00 0.00 54.97 55.82 2kxg s GLU 79 Cb -0.16 -3.51 -0.00 0.00 0.26 0.00 0.00 34.13 30.72 2kxg s GLU 79 CO 0.02 -0.04 -0.17 0.15 -0.54 0.00 0.00 175.26 174.68 2kxg s LYS 80 N 1.27 1.81 -0.05 4.30 3.01 -0.96 -3.83 119.74 125.28 2kxg s LYS 80 Ca 0.27 -0.61 0.10 0.00 -1.01 0.00 0.00 55.97 54.72 2kxg s LYS 80 Cb -0.16 -1.57 -0.23 0.00 -1.01 0.00 0.00 37.83 34.86 2kxg s LYS 80 CO 0.11 0.24 0.63 0.00 0.51 0.00 0.00 175.35 176.84 2kxg n ALA 81 N 3.16 1.42 -0.34 5.17 0.00 -1.22 -2.21 120.51 126.48 2kxg n ALA 81 Ca -0.18 -0.75 0.06 0.00 0.00 0.00 0.00 53.44 52.57 2kxg n ALA 81 Cb 0.53 -0.83 0.24 0.00 0.00 0.00 0.00 19.45 19.39 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 0.01 0.93 0.14 0.00 0.02 -1.94 -0.98 113.55 111.74 2kxg h SER 82 Ca -0.30 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.68 2kxg h SER 82 Cb 2.02 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 64.40 2kxg h SER 82 CO 0.08 0.54 -0.63 -0.90 -1.14 0.00 0.00 176.83 174.77 2kxg n ASP 83 N -4.56 1.16 -3.55 3.07 5.75 -1.26 -4.99 116.55 112.18 2kxg n ASP 83 Ca 0.17 -0.95 -0.19 0.00 -0.01 0.00 0.00 54.79 53.81 2kxg n ASP 83 Cb 0.29 0.56 0.06 0.00 -1.03 0.00 0.00 41.12 41.01 2kxg n ASP 83 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 2kxg n ASN 84 N -0.98 -1.85 -2.42 -1.12 4.13 -0.37 -4.96 115.26 107.69 2kxg n ASN 84 Ca 0.07 -0.72 -0.00 0.00 1.68 0.00 0.00 54.58 55.61 2kxg n ASN 84 Cb 0.37 -4.63 0.01 0.00 -1.54 0.00 0.00 39.78 33.99 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 -3.09 -0.84 -4.98 6.41 2.88 -0.94 -5.04 113.62 108.02 2kxg n SER 85 Ca -0.28 -1.34 -0.20 0.00 -1.33 0.00 0.00 58.87 55.71 2kxg n SER 85 Cb 0.67 1.34 0.01 0.00 -0.75 0.00 0.00 64.21 65.47 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 3.78 -0.12 2.46 2.01 -1.26 -2.27 118.68 123.28 2kxg s LEU 86 Ca 0.15 -0.05 -0.05 0.00 0.01 0.00 0.00 54.13 54.19 2kxg s LEU 86 Cb -0.01 -2.88 0.06 0.00 0.01 0.00 0.00 46.19 43.37 2kxg s LEU 86 CO 0.02 -0.61 0.26 -0.75 1.01 0.00 0.00 176.35 176.27 2kxg s LYS 87 N -4.36 0.17 -0.41 1.70 2.36 -0.01 -4.89 119.74 114.30 2kxg s LYS 87 Ca 0.48 0.69 -0.27 0.00 -2.55 0.00 0.00 55.97 54.32 2kxg s LYS 87 Cb -0.10 -0.06 0.02 0.00 -1.05 0.00 0.00 37.83 36.65 2kxg s LYS 87 CO 0.34 -0.25 1.00 -1.17 1.55 0.00 0.00 175.35 176.82 2kxg s LEU 88 N 2.09 3.90 -0.07 5.43 0.20 -1.26 0.27 118.68 129.23 2kxg s LEU 88 Ca -0.02 0.51 -0.27 0.00 0.69 0.00 0.00 54.13 55.05 2kxg s LEU 88 Cb -0.11 -3.36 -0.23 0.00 -0.43 0.00 0.00 46.19 42.06 2kxg s LEU 88 CO -0.09 -1.00 1.01 0.58 -0.29 0.00 0.00 176.35 176.56 2kxg h VAL 89 N 5.97 1.59 -2.41 1.68 2.07 -0.58 -3.48 116.25 121.08 2kxg h VAL 89 Ca -0.23 -1.83 -0.01 0.00 0.82 0.00 0.00 66.70 65.45 2kxg h VAL 89 Cb 1.07 2.80 -0.16 0.00 -1.52 0.00 0.00 31.29 33.48 2kxg h VAL 89 CO 1.04 0.48 0.27 0.00 0.02 0.00 0.00 177.57 179.38 2kxg s ALA 90 N -3.16 -1.72 -0.13 1.67 0.00 -0.81 -4.98 121.76 112.63 2kxg s ALA 90 Ca -0.17 0.96 0.02 0.00 0.00 0.00 0.00 51.96 52.76 2kxg s ALA 90 Cb -0.00 0.36 0.01 0.00 0.00 0.00 0.00 23.12 23.49 2kxg s ALA 90 CO 0.70 -0.57 -0.17 0.12 0.00 0.00 0.00 175.76 175.83 2kxg s PHE 91 N -2.51 2.27 0.01 0.00 2.19 -1.26 -1.44 117.98 117.24 2kxg s PHE 91 Ca -0.03 -1.15 0.03 0.00 0.33 0.00 0.00 56.93 56.12 2kxg s PHE 91 Cb -0.01 -1.60 -0.01 0.00 -1.31 0.00 0.00 43.02 40.09 2kxg s PHE 91 CO -0.03 -0.57 -0.11 0.08 1.83 0.00 0.00 175.22 176.42 2kxg s VAL 92 N 1.04 0.83 0.22 3.12 1.01 0.45 -5.02 120.40 122.05 2kxg s VAL 92 Ca -0.04 -0.64 -0.30 0.00 0.00 0.00 0.00 61.98 61.00 2kxg s VAL 92 Cb -0.15 -0.74 -0.08 0.00 0.00 0.00 0.00 36.38 35.41 2kxg s VAL 92 CO -0.04 0.10 1.00 -2.16 0.00 0.00 0.00 175.10 173.99 2kxg s PRO 93 N -0.62 4.75 -0.37 2.72 0.04 -1.26 0.21 135.00 140.47 2kxg s PRO 93 Ca 0.02 1.57 0.05 0.00 0.04 0.00 0.00 61.00 62.68 2kxg s PRO 93 Cb -0.05 -3.28 0.46 0.00 0.04 0.00 0.00 34.50 31.67 2kxg s PRO 93 CO 0.00 0.35 1.38 1.28 0.04 0.00 0.00 177.00 180.05 2kxg n LEU 94 N 1.77 5.44 0.00 -3.56 7.99 0.16 -4.68 117.00 124.12 2kxg n LEU 94 Ca -0.00 -4.61 0.00 0.00 -0.01 0.00 0.00 56.01 51.39 2kxg n LEU 94 Cb 0.47 -0.49 0.00 0.00 -0.11 0.00 0.00 43.42 43.29 2kxg n LEU 94 CO 0.51 1.94 0.11 2.22 -1.51 0.00 0.00 177.39 180.66