#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kgl s PRO 1 N 0.00 3.58 0.39 0.03 0.04 -1.22 -3.70 135.00 134.11 1kgl s PRO 1 Ca 0.00 1.95 -0.25 0.00 0.04 0.00 0.00 61.00 62.74 1kgl s PRO 1 Cb 0.00 -4.20 -0.09 0.00 0.04 0.00 0.00 34.50 30.26 1kgl s PRO 1 CO 0.00 -1.58 1.12 0.08 0.04 0.00 0.00 177.00 176.66 1kgl s VAL 2 N 6.33 3.39 -0.52 -0.36 1.01 -1.26 -5.01 120.40 123.98 1kgl s VAL 2 Ca 0.86 1.15 -0.28 0.00 0.00 0.00 0.00 61.98 63.71 1kgl s VAL 2 Cb -0.31 -3.64 0.02 0.00 0.00 0.00 0.00 36.38 32.45 1kgl s VAL 2 CO 0.34 0.09 1.35 -0.62 0.00 0.00 0.00 175.10 176.27 1kgl s ASP 3 N -1.27 6.28 0.00 3.32 2.15 -1.26 -4.93 116.67 120.96 1kgl s ASP 3 Ca 0.56 0.41 0.22 0.00 0.43 0.00 0.00 52.55 54.17 1kgl s ASP 3 Cb -0.28 -2.55 1.01 0.00 -0.30 0.00 0.00 42.92 40.81 1kgl s ASP 3 CO 0.35 -1.56 1.69 0.49 -0.17 0.00 0.00 175.17 175.96 1kgl n PHE 4 N 9.05 0.10 -1.66 -5.34 3.72 -1.26 -4.98 117.46 117.08 1kgl n PHE 4 Ca 0.13 -0.05 -0.42 0.00 -0.05 0.00 0.00 57.45 57.06 1kgl n PHE 4 Cb 0.49 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 39.00 1kgl n PHE 4 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1kgl n ASN 5 N -0.16 4.14 0.00 4.37 3.02 -1.26 -4.62 115.26 120.75 1kgl n ASN 5 Ca 0.17 0.91 0.00 0.00 -0.03 0.00 0.00 54.58 55.63 1kgl n ASN 5 Cb 0.23 -1.52 0.00 0.00 -0.61 0.00 0.00 39.78 37.88 1kgl n ASN 5 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kgl n GLY 6 N 4.52 0.90 3.32 7.41 0.00 -0.90 -5.00 105.19 115.45 1kgl n GLY 6 Ca 0.20 -1.23 -0.38 0.00 0.00 0.00 0.00 46.02 44.61 1kgl n GLY 6 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1kgl s TYR 7 N -1.98 3.22 -0.29 1.61 6.14 -0.05 -0.92 117.35 125.09 1kgl s TYR 7 Ca 0.00 -1.15 -0.02 0.00 0.64 0.00 0.00 57.07 56.53 1kgl s TYR 7 Cb 0.00 -2.32 0.04 0.00 0.42 0.00 0.00 41.96 40.10 1kgl s TYR 7 CO 0.00 -0.66 -0.01 -1.58 0.64 0.00 0.00 175.55 173.94 1kgl s TRP 8 N 1.48 3.20 0.04 4.97 0.52 0.66 -0.92 118.94 128.88 1kgl s TRP 8 Ca 0.01 -1.70 -0.18 0.00 0.02 0.00 0.00 56.10 54.24 1kgl s TRP 8 Cb -0.19 -2.11 -0.06 0.00 -1.15 0.00 0.00 33.47 29.96 1kgl s TRP 8 CO 0.04 -0.77 0.51 -1.59 0.02 0.00 0.00 176.95 175.17 1kgl s LYS 9 N 1.30 4.11 -0.02 4.98 -2.85 -0.09 -0.52 119.74 126.64 1kgl s LYS 9 Ca -0.03 0.62 -0.30 0.00 -1.00 0.00 0.00 55.97 55.26 1kgl s LYS 9 Cb -0.19 -3.24 -0.05 0.00 -2.06 0.00 0.00 37.83 32.30 1kgl s LYS 9 CO -0.02 0.65 1.30 1.41 0.10 0.00 0.00 175.35 178.79 1kgl s MET 10 N -1.06 4.32 -0.18 1.78 -2.45 -0.78 -0.14 119.30 120.79 1kgl s MET 10 Ca 0.27 1.83 -0.24 0.00 -1.25 0.00 0.00 55.69 56.30 1kgl s MET 10 Cb -0.18 -3.54 -0.21 0.00 1.25 0.00 0.00 34.83 32.14 1kgl s MET 10 CO 0.17 -0.50 0.41 -0.07 1.05 0.00 0.00 175.02 176.08 1kgl h LEU 11 N 8.15 0.00 -8.11 4.11 3.38 -0.87 -3.47 115.31 118.49 1kgl h LEU 11 Ca -0.37 -0.68 -0.26 0.00 0.09 0.00 0.00 57.88 56.67 1kgl h LEU 11 Cb 1.17 0.00 -0.22 0.00 0.09 0.00 0.00 40.66 41.71 1kgl h LEU 11 CO 0.89 1.28 -0.73 -0.94 0.09 0.00 0.00 178.44 179.03 1kgl s SER 12 N -6.58 0.72 -0.28 -0.43 1.04 -1.18 -5.00 113.70 101.99 1kgl s SER 12 Ca -0.25 -0.51 0.00 0.00 0.48 0.00 0.00 55.95 55.68 1kgl s SER 12 Cb 0.02 0.04 0.09 0.00 0.10 0.00 0.00 66.02 66.27 1kgl s SER 12 CO 0.61 -0.20 0.04 0.21 0.98 0.00 0.00 173.24 174.88 1kgl s ASN 13 N -1.45 4.01 -0.12 7.02 2.47 -1.26 -2.56 114.94 123.05 1kgl s ASN 13 Ca -0.10 -1.53 -0.06 0.00 0.42 0.00 0.00 52.86 51.58 1kgl s ASN 13 Cb -0.09 -1.07 -0.02 0.00 -1.45 0.00 0.00 41.25 38.62 1kgl s ASN 13 CO 0.00 -0.35 -0.12 -0.08 -3.72 0.00 0.00 177.10 172.83 1kgl h GLU 14 N 7.98 0.00 -0.86 0.43 4.81 -1.63 -3.43 114.58 121.87 1kgl h GLU 14 Ca -0.13 0.00 -0.46 0.00 -0.13 0.00 0.00 59.36 58.64 1kgl h GLU 14 Cb 1.04 0.00 -0.42 0.00 0.63 0.00 0.00 28.75 30.00 1kgl h GLU 14 CO 0.45 0.00 -0.92 -1.71 -0.73 0.00 0.00 179.01 176.10 1kgl n ASN 15 N -4.46 3.65 -0.00 1.04 5.15 -1.26 -4.91 115.26 114.47 1kgl n ASN 15 Ca -0.05 -3.20 -0.17 0.00 -0.60 0.00 0.00 54.58 50.56 1kgl n ASN 15 Cb 0.18 -0.42 -0.12 0.00 -0.53 0.00 0.00 39.78 38.89 1kgl n ASN 15 CO 0.00 0.00 0.00 0.15 1.40 0.00 0.00 177.26 178.81 1kgl h PHE 16 N 2.47 0.45 -0.45 1.20 3.57 -1.89 -1.30 116.94 120.99 1kgl h PHE 16 Ca 0.18 -0.26 0.08 0.00 3.53 0.00 0.00 57.97 61.49 1kgl h PHE 16 Cb 1.30 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 39.93 1kgl h PHE 16 CO 0.72 1.10 0.07 1.49 -2.23 0.00 0.00 178.31 179.45 1kgl h GLU 17 N -0.32 0.19 -0.52 1.11 4.81 -1.91 -0.66 114.58 117.28 1kgl h GLU 17 Ca -0.07 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.09 1kgl h GLU 17 Cb 1.25 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.56 1kgl h GLU 17 CO 0.10 0.12 0.06 1.49 -0.73 0.00 0.00 179.01 180.05 1kgl h GLU 18 N 0.19 0.83 -0.68 1.92 4.81 -1.94 -0.56 114.58 119.15 1kgl h GLU 18 Ca 0.22 -0.20 0.05 0.00 -0.13 0.00 0.00 59.36 59.30 1kgl h GLU 18 Cb 0.30 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.52 1kgl h GLU 18 CO -0.31 0.79 0.40 -0.92 -0.73 0.00 0.00 179.01 178.24 1kgl h TYR 19 N 0.79 0.73 -0.47 0.92 3.20 -1.07 -1.25 116.97 119.82 1kgl h TYR 19 Ca 0.16 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.95 1kgl h TYR 19 Cb 0.39 -0.23 -0.02 0.00 1.54 0.00 0.00 36.73 38.41 1kgl h TYR 19 CO 0.02 0.37 -0.12 -0.07 -1.64 0.00 0.00 178.16 176.73 1kgl h LEU 20 N 0.74 0.86 -0.75 2.82 3.38 -0.98 -2.13 115.31 119.25 1kgl h LEU 20 Ca 0.29 -0.27 0.08 0.00 0.09 0.00 0.00 57.88 58.07 1kgl h LEU 20 Cb 0.13 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 40.59 1kgl h LEU 20 CO -0.16 0.99 0.42 -0.09 0.09 0.00 0.00 178.44 179.69 1kgl h ARG 21 N 0.78 0.72 0.00 1.13 2.43 -1.07 -1.92 114.38 116.45 1kgl h ARG 21 Ca 0.13 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.25 1kgl h ARG 21 Cb 0.63 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 1kgl h ARG 21 CO 0.04 0.47 0.00 0.00 -1.51 0.00 0.00 179.97 178.98 1kgl h ALA 22 N 1.40 1.00 -0.55 2.80 0.00 -1.03 -2.31 119.26 120.57 1kgl h ALA 22 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1kgl h ALA 22 Cb 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1kgl h ALA 22 CO -0.22 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.31 1kgl n LEU 23 N -2.64 3.51 -3.60 0.00 4.77 -0.82 -4.58 117.00 113.64 1kgl n LEU 23 Ca -0.01 -1.76 -0.21 0.00 -0.03 0.00 0.00 56.01 54.00 1kgl n LEU 23 Cb 0.12 -0.45 0.06 0.00 -2.33 0.00 0.00 43.42 40.82 1kgl n LEU 23 CO 0.17 0.72 0.05 -0.67 -1.33 0.00 0.00 177.39 176.34 1kgl n ASP 24 N 1.03 -2.45 -4.91 -1.43 -0.08 -0.87 -4.97 116.55 102.86 1kgl n ASP 24 Ca 0.20 -0.71 -0.28 0.00 -1.51 0.00 0.00 54.79 52.50 1kgl n ASP 24 Cb 0.62 -4.57 -0.03 0.00 2.34 0.00 0.00 41.12 39.48 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 1kgl s VAL 25 N -3.47 5.07 0.62 5.18 1.01 -0.77 -5.03 120.40 123.00 1kgl s VAL 25 Ca 0.13 -0.10 -0.18 0.00 0.00 0.00 0.00 61.98 61.83 1kgl s VAL 25 Cb -0.06 -3.76 -0.02 0.00 0.00 0.00 0.00 36.38 32.54 1kgl s VAL 25 CO 0.77 -0.34 1.20 0.54 0.00 0.00 0.00 175.10 177.27 1kgl s ASN 26 N -3.32 5.05 0.16 3.32 2.20 -1.26 -4.75 114.94 116.34 1kgl s ASN 26 Ca 0.42 2.34 -0.14 0.00 -0.94 0.00 0.00 52.86 54.55 1kgl s ASN 26 Cb -0.11 -2.59 0.05 0.00 -2.00 0.00 0.00 41.25 36.60 1kgl s ASN 26 CO 0.31 -1.69 1.74 0.58 -2.94 0.00 0.00 177.10 175.10 1kgl h VAL 27 N 0.63 1.20 -0.01 3.54 2.07 -1.99 -2.02 116.25 119.68 1kgl h VAL 27 Ca -0.50 -0.57 0.03 0.00 0.82 0.00 0.00 66.70 66.48 1kgl h VAL 27 Cb 1.29 0.61 -0.04 0.00 -1.52 0.00 0.00 31.29 31.63 1kgl h VAL 27 CO 0.54 0.22 -0.18 0.00 0.02 0.00 0.00 177.57 178.18 1kgl h ALA 28 N 1.09 -0.22 -0.86 1.67 0.00 -2.00 -1.90 119.26 117.04 1kgl h ALA 28 Ca 0.18 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1kgl h ALA 28 Cb 0.13 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1kgl h ALA 28 CO -0.02 -0.67 0.49 1.25 0.00 0.00 0.00 179.25 180.29 1kgl h LEU 29 N -0.29 1.06 -1.10 0.00 5.85 -1.97 -1.35 115.31 117.51 1kgl h LEU 29 Ca 0.06 -0.08 0.13 0.00 0.84 0.00 0.00 57.88 58.83 1kgl h LEU 29 Cb 0.37 -0.27 -0.08 0.00 0.37 0.00 0.00 40.66 41.04 1kgl h LEU 29 CO -0.17 0.84 0.61 0.03 -0.34 0.00 0.00 178.44 179.41 1kgl h ARG 30 N 1.20 0.85 0.02 1.25 3.08 -1.22 0.17 114.38 119.73 1kgl h ARG 30 Ca 0.31 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.30 1kgl h ARG 30 Cb 0.01 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 29.87 1kgl h ARG 30 CO -0.05 0.56 -0.01 0.87 -1.07 0.00 0.00 179.97 180.27 1kgl h LYS 31 N 0.87 -0.03 0.36 0.04 1.79 -1.20 -3.25 116.57 115.15 1kgl h LYS 31 Ca 0.49 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.94 1kgl h LYS 31 Cb 0.61 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.27 1kgl h LYS 31 CO -0.26 0.53 -0.17 0.82 -1.08 0.00 0.00 179.45 179.29 1kgl h ILE 32 N -0.61 0.65 -0.31 1.86 2.04 -1.13 -2.67 117.51 117.34 1kgl h ILE 32 Ca -0.00 -0.41 -0.03 0.00 1.00 0.00 0.00 64.86 65.42 1kgl h ILE 32 Cb 0.57 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.48 1kgl h ILE 32 CO 0.01 0.08 0.06 0.00 0.00 0.00 0.00 178.15 178.29 1kgl h ALA 33 N -0.17 1.52 -0.63 1.87 0.00 -0.87 -1.63 119.26 119.35 1kgl h ALA 33 Ca -0.05 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.63 1kgl h ALA 33 Cb 0.49 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1kgl h ALA 33 CO 0.08 0.35 0.03 -0.97 0.00 0.00 0.00 179.25 178.74 1kgl h ASN 34 N 0.45 1.06 0.86 0.00 -1.24 -1.63 -3.27 115.58 111.81 1kgl h ASN 34 Ca 0.11 -0.29 -0.05 0.00 0.71 0.00 0.00 56.30 56.78 1kgl h ASN 34 Cb 0.20 -0.28 -0.01 0.00 0.73 0.00 0.00 38.32 38.96 1kgl h ASN 34 CO -0.00 1.09 -0.22 -0.07 -1.29 0.00 0.00 177.43 176.94 1kgl h LEU 35 N 1.00 0.00-10.05 0.34 3.38 -1.11 -3.47 115.31 105.40 1kgl h LEU 35 Ca 0.18 0.00 -0.51 0.00 0.09 0.00 0.00 57.88 57.64 1kgl h LEU 35 Cb 0.53 0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.36 1kgl h LEU 35 CO 0.03 0.22 0.48 -0.76 0.09 0.00 0.00 178.44 178.49 1kgl s LEU 36 N -6.83 3.86 -0.80 1.67 1.43 -0.65 -5.03 118.68 112.33 1kgl s LEU 36 Ca 0.00 2.33 -0.06 0.00 -1.03 0.00 0.00 54.13 55.37 1kgl s LEU 36 Cb 0.11 -4.40 0.20 0.00 0.03 0.00 0.00 46.19 42.13 1kgl s LEU 36 CO 0.63 -1.19 0.68 -0.54 0.23 0.00 0.00 176.35 176.17 1kgl s LYS 37 N -2.99 3.18 0.62 1.70 -0.14 -1.26 -5.03 119.74 115.81 1kgl s LYS 37 Ca 0.69 -2.79 -0.15 0.00 -1.36 0.00 0.00 55.97 52.36 1kgl s LYS 37 Cb -0.29 -4.05 -0.02 0.00 -1.68 0.00 0.00 37.83 31.79 1kgl s LYS 37 CO 0.33 -1.23 1.08 -1.25 -0.76 0.00 0.00 175.35 173.52 1kgl s PRO 38 N -0.49 3.14 -0.26 -1.68 0.04 -1.26 -4.78 135.00 129.71 1kgl s PRO 38 Ca 0.21 1.27 0.02 0.00 0.04 0.00 0.00 61.00 62.54 1kgl s PRO 38 Cb -0.13 -2.00 0.05 0.00 0.04 0.00 0.00 34.50 32.46 1kgl s PRO 38 CO -0.08 -0.96 -0.10 -0.51 0.04 0.00 0.00 177.00 175.39 1kgl s ASP 39 N -2.72 4.37 -0.53 6.66 1.01 -0.18 -1.86 116.67 123.42 1kgl s ASP 39 Ca 0.65 -1.26 -0.26 0.00 0.71 0.00 0.00 52.55 52.38 1kgl s ASP 39 Cb -0.18 -1.58 0.03 0.00 1.01 0.00 0.00 42.92 42.21 1kgl s ASP 39 CO 0.39 -0.18 1.03 -0.54 0.21 0.00 0.00 175.17 176.08 1kgl s LYS 40 N 1.16 3.47 -0.46 8.23 1.02 0.32 -0.73 119.74 132.74 1kgl s LYS 40 Ca -0.06 0.06 -0.19 0.00 0.02 0.00 0.00 55.97 55.80 1kgl s LYS 40 Cb -0.19 -4.00 0.04 0.00 -0.52 0.00 0.00 37.83 33.16 1kgl s LYS 40 CO -0.05 -1.48 0.57 -2.00 -0.92 0.00 0.00 175.35 171.46 1kgl s GLU 41 N 4.27 3.15 -0.21 1.68 2.12 -0.44 -0.25 118.70 129.02 1kgl s GLU 41 Ca 0.37 -0.74 -0.07 0.00 0.36 0.00 0.00 54.97 54.90 1kgl s GLU 41 Cb -0.10 -4.02 -0.03 0.00 0.26 0.00 0.00 34.13 30.23 1kgl s GLU 41 CO 0.24 -1.05 0.05 0.42 -0.54 0.00 0.00 175.26 174.37 1kgl s ILE 42 N 2.50 4.40 -0.38 -3.70 1.01 -0.10 -1.41 121.20 123.53 1kgl s ILE 42 Ca 0.16 -0.16 -0.05 0.00 0.00 0.00 0.00 60.65 60.60 1kgl s ILE 42 Cb -0.17 -3.01 0.08 0.00 0.01 0.00 0.00 42.46 39.36 1kgl s ILE 42 CO 0.14 0.41 0.16 -0.69 0.00 0.00 0.00 174.94 174.96 1kgl s VAL 43 N 0.92 3.59 -0.46 2.92 1.01 -0.67 -2.11 120.40 125.60 1kgl s VAL 43 Ca 0.03 -1.55 -0.15 0.00 0.00 0.00 0.00 61.98 60.30 1kgl s VAL 43 Cb -0.14 -3.22 0.06 0.00 0.00 0.00 0.00 36.38 33.08 1kgl s VAL 43 CO 0.02 -0.42 0.38 -1.58 0.00 0.00 0.00 175.10 173.50 1kgl s GLN 44 N 1.30 2.98 -1.20 2.72 0.74 -1.26 -0.88 119.66 124.06 1kgl s GLN 44 Ca 0.02 -1.30 -0.12 0.00 0.05 0.00 0.00 55.36 54.02 1kgl s GLN 44 Cb -0.22 -4.11 0.20 0.00 1.10 0.00 0.00 33.01 29.98 1kgl s GLN 44 CO -0.00 -0.98 1.45 -0.25 -0.55 0.00 0.00 175.29 174.95 1kgl n ASP 45 N 5.20 5.33 0.00 6.67 9.92 0.74 -4.87 116.55 139.54 1kgl n ASP 45 Ca -0.12 -3.04 0.00 0.00 -0.53 0.00 0.00 54.79 51.10 1kgl n ASP 45 Cb 0.44 -1.50 0.00 0.00 -0.64 0.00 0.00 41.12 39.42 1kgl n ASP 45 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1kgl n GLY 46 N 3.45 1.33 0.04 0.44 0.00 -1.26 -1.97 105.19 107.21 1kgl n GLY 46 Ca 0.34 0.24 0.11 0.00 0.00 0.00 0.00 46.02 46.72 1kgl n GLY 46 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1kgl n ASP 47 N 6.64 0.43 -4.61 1.61 5.68 -1.26 -4.96 116.55 120.09 1kgl n ASP 47 Ca 0.00 -0.10 -0.43 0.00 -0.50 0.00 0.00 54.79 53.77 1kgl n ASP 47 Cb 0.00 1.27 -0.03 0.00 -1.14 0.00 0.00 41.12 41.22 1kgl n ASP 47 CO 0.00 0.00 0.00 -2.28 -1.33 0.00 0.00 177.20 173.59 1kgl s HIS 48 N -3.35 3.06 -0.14 2.11 2.46 -0.83 -1.20 115.29 117.40 1kgl s HIS 48 Ca -0.02 0.82 0.02 0.00 0.47 0.00 0.00 55.06 56.36 1kgl s HIS 48 Cb 0.13 -3.75 0.01 0.00 -0.13 0.00 0.00 32.58 28.85 1kgl s HIS 48 CO 0.85 -0.87 -0.20 1.41 -2.47 0.00 0.00 174.74 173.46 1kgl s MET 49 N 3.61 2.86 -0.47 2.88 1.75 0.11 -0.19 119.30 129.85 1kgl s MET 49 Ca 0.40 -0.79 -0.02 0.00 -1.25 0.00 0.00 55.69 54.03 1kgl s MET 49 Cb -0.11 -2.35 0.12 0.00 2.84 0.00 0.00 34.83 35.33 1kgl s MET 49 CO 0.20 -0.06 0.26 0.42 -0.65 0.00 0.00 175.02 175.18 1kgl s ILE 50 N 0.94 3.26 -0.40 10.11 1.01 -0.06 -1.55 121.20 134.51 1kgl s ILE 50 Ca -0.05 -2.41 -0.21 0.00 0.00 0.00 0.00 60.65 57.98 1kgl s ILE 50 Cb -0.15 -3.22 0.01 0.00 0.01 0.00 0.00 42.46 39.12 1kgl s ILE 50 CO -0.04 -0.74 0.69 -0.63 0.00 0.00 0.00 174.94 174.22 1kgl s ILE 51 N 0.70 4.80 -0.53 2.92 1.01 -0.19 -1.66 121.20 128.24 1kgl s ILE 51 Ca 0.11 0.45 -0.09 0.00 0.00 0.00 0.00 60.65 61.12 1kgl s ILE 51 Cb -0.22 -4.18 0.14 0.00 0.01 0.00 0.00 42.46 38.20 1kgl s ILE 51 CO -0.04 -0.50 0.41 -0.13 0.00 0.00 0.00 174.94 174.68 1kgl s ARG 52 N 2.92 2.63 -0.87 2.79 0.52 -0.50 -0.93 118.95 125.52 1kgl s ARG 52 Ca 0.26 -1.93 -0.23 0.00 -0.52 0.00 0.00 55.73 53.30 1kgl s ARG 52 Cb -0.14 -3.97 0.06 0.00 0.52 0.00 0.00 34.95 31.42 1kgl s ARG 52 CO 0.18 -1.21 1.27 0.99 0.02 0.00 0.00 175.30 176.55 1kgl s THR 53 N 1.07 4.05 -0.08 0.02 2.01 0.36 -1.33 115.64 121.75 1kgl s THR 53 Ca 0.08 -0.49 -0.19 0.00 0.31 0.00 0.00 61.69 61.40 1kgl s THR 53 Cb -0.24 -4.92 -0.04 0.00 0.01 0.00 0.00 72.50 67.31 1kgl s THR 53 CO -0.02 -1.77 0.52 -0.76 -0.69 0.00 0.00 174.62 171.90 1kgl s LEU 54 N 4.69 4.32 0.06 4.42 1.43 0.10 -1.11 118.68 132.59 1kgl s LEU 54 Ca 0.37 0.93 -0.15 0.00 -1.03 0.00 0.00 54.13 54.26 1kgl s LEU 54 Cb -0.06 -2.77 0.02 0.00 0.03 0.00 0.00 46.19 43.42 1kgl s LEU 54 CO 0.00 0.03 0.33 -0.55 0.23 0.00 0.00 176.35 176.40 1kgl s SER 55 N 0.35 -0.15 0.43 2.29 0.15 -1.25 -1.01 113.70 114.51 1kgl s SER 55 Ca 0.28 -0.20 0.10 0.00 0.70 0.00 0.00 55.95 56.83 1kgl s SER 55 Cb -0.16 0.39 0.94 0.00 -1.71 0.00 0.00 66.02 65.47 1kgl s SER 55 CO 0.13 -0.67 2.04 0.71 1.20 0.00 0.00 173.24 176.66 1kgl h THR 56 N 3.03 1.10 0.05 6.45 1.35 -1.98 -3.30 112.91 119.61 1kgl h THR 56 Ca -0.32 -0.30 -0.00 0.00 -0.55 0.00 0.00 66.41 65.24 1kgl h THR 56 Cb 1.21 0.81 0.00 0.00 -1.73 0.00 0.00 68.15 68.44 1kgl h THR 56 CO 0.46 0.11 -0.02 0.15 -0.25 0.00 0.00 175.52 175.97 1kgl h PHE 57 N 0.33 -0.06 -2.38 4.73 3.04 -2.02 -3.48 116.94 117.10 1kgl h PHE 57 Ca 0.09 -0.00 -0.08 0.00 3.98 0.00 0.00 57.97 61.95 1kgl h PHE 57 Cb 0.07 0.02 -0.23 0.00 2.56 0.00 0.00 35.95 38.37 1kgl h PHE 57 CO 0.00 0.40 -0.06 0.50 -2.02 0.00 0.00 178.31 177.14 1kgl s ARG 58 N -2.28 0.65 -0.17 1.11 3.52 -1.24 -5.15 118.95 115.39 1kgl s ARG 58 Ca -0.10 0.78 -0.21 0.00 -0.13 0.00 0.00 55.73 56.07 1kgl s ARG 58 Cb -0.01 0.32 -0.03 0.00 -1.56 0.00 0.00 34.95 33.67 1kgl s ARG 58 CO 0.37 -0.08 0.63 -0.80 -0.81 0.00 0.00 175.30 174.61 1kgl s ASN 59 N 0.30 6.74 -0.28 -2.12 0.01 -1.26 -3.86 114.94 114.48 1kgl s ASN 59 Ca -0.00 0.90 -0.09 0.00 -0.71 0.00 0.00 52.86 52.96 1kgl s ASN 59 Cb -0.04 -2.36 -0.02 0.00 0.41 0.00 0.00 41.25 39.24 1kgl s ASN 59 CO 0.01 -0.23 0.13 -0.47 -1.51 0.00 0.00 177.10 175.03 1kgl s TYR 60 N 1.62 3.15 -0.21 2.20 5.04 -0.27 -4.96 117.35 123.92 1kgl s TYR 60 Ca 0.30 -0.39 -0.04 0.00 -2.44 0.00 0.00 57.07 54.51 1kgl s TYR 60 Cb -0.16 -2.32 -0.01 0.00 0.35 0.00 0.00 41.96 39.82 1kgl s TYR 60 CO 0.12 -0.37 -0.05 0.42 -1.34 0.00 0.00 175.55 174.33 1kgl s ILE 61 N 1.64 3.34 -0.33 3.14 -1.09 -1.26 -0.48 121.20 126.16 1kgl s ILE 61 Ca 0.06 -0.51 -0.07 0.00 -2.23 0.00 0.00 60.65 57.90 1kgl s ILE 61 Cb -0.16 -2.51 0.03 0.00 -1.58 0.00 0.00 42.46 38.23 1kgl s ILE 61 CO 0.06 0.43 0.10 -0.04 -1.23 0.00 0.00 174.94 174.27 1kgl s MET 62 N 1.40 2.78 -0.34 2.79 -1.94 -0.10 -5.00 119.30 118.88 1kgl s MET 62 Ca 0.05 -1.07 -0.05 0.00 -1.71 0.00 0.00 55.69 52.91 1kgl s MET 62 Cb -0.14 -3.45 0.05 0.00 2.01 0.00 0.00 34.83 33.30 1kgl s MET 62 CO -0.03 -0.60 0.10 0.34 -0.01 0.00 0.00 175.02 174.82 1kgl s ASP 63 N 1.44 5.22 0.05 3.03 -1.08 -1.26 -1.02 116.67 123.05 1kgl s ASP 63 Ca -0.00 -1.31 -0.17 0.00 -0.52 0.00 0.00 52.55 50.55 1kgl s ASP 63 Cb -0.19 -1.83 0.03 0.00 -1.46 0.00 0.00 42.92 39.47 1kgl s ASP 63 CO 0.03 -0.35 0.39 0.72 0.52 0.00 0.00 175.17 176.48 1kgl s PHE 64 N 1.34 -0.23 -0.13 -5.34 -0.71 -0.59 -5.02 117.98 107.29 1kgl s PHE 64 Ca -0.01 0.15 -0.11 0.00 -1.04 0.00 0.00 56.93 55.92 1kgl s PHE 64 Cb -0.20 0.19 -0.05 0.00 -1.21 0.00 0.00 43.02 41.75 1kgl s PHE 64 CO 0.01 -0.56 0.24 -0.65 -1.34 0.00 0.00 175.22 172.92 1kgl s GLN 65 N -2.56 3.95 -0.06 1.99 -0.21 -1.26 0.04 119.66 121.55 1kgl s GLN 65 Ca -0.05 0.04 -0.30 0.00 0.02 0.00 0.00 55.36 55.07 1kgl s GLN 65 Cb -0.01 -3.32 -0.04 0.00 1.00 0.00 0.00 33.01 30.64 1kgl s GLN 65 CO -0.03 0.49 1.35 0.08 -2.12 0.00 0.00 175.29 175.06 1kgl s VAL 66 N -0.26 3.96 0.00 1.09 1.01 -0.34 -1.50 120.40 124.36 1kgl s VAL 66 Ca 0.16 1.27 0.00 0.00 0.00 0.00 0.00 61.98 63.41 1kgl s VAL 66 Cb -0.13 -3.82 0.00 0.00 0.00 0.00 0.00 36.38 32.43 1kgl s VAL 66 CO 0.05 -0.04 0.00 0.61 0.00 0.00 0.00 175.10 175.72 1kgl n GLY 67 N 3.63 1.96 3.79 4.51 0.00 0.59 -4.97 105.19 114.71 1kgl n GLY 67 Ca 0.13 -0.40 -0.37 0.00 0.00 0.00 0.00 46.02 45.38 1kgl n GLY 67 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kgl s LYS 68 N 0.00 4.01 -0.53 1.61 2.47 -0.56 -4.87 119.74 121.87 1kgl s LYS 68 Ca 0.00 0.22 -0.25 0.00 -1.56 0.00 0.00 55.97 54.38 1kgl s LYS 68 Cb 0.00 -3.31 0.04 0.00 -1.46 0.00 0.00 37.83 33.09 1kgl s LYS 68 CO 0.00 0.49 0.95 -2.00 0.16 0.00 0.00 175.35 174.94 1kgl s GLU 69 N -0.34 3.40 0.24 4.03 2.12 -1.26 -3.96 118.70 122.93 1kgl s GLU 69 Ca 0.20 -0.11 0.11 0.00 0.36 0.00 0.00 54.97 55.52 1kgl s GLU 69 Cb -0.14 -4.01 -0.05 0.00 0.26 0.00 0.00 34.13 30.19 1kgl s GLU 69 CO 0.08 -1.42 -0.13 -0.59 -0.54 0.00 0.00 175.26 172.67 1kgl s PHE 70 N 3.94 2.48 -0.57 5.30 -0.71 -0.48 -4.88 117.98 123.06 1kgl s PHE 70 Ca 0.33 -0.28 -0.28 0.00 -1.04 0.00 0.00 56.93 55.66 1kgl s PHE 70 Cb -0.12 -1.14 0.01 0.00 -1.21 0.00 0.00 43.02 40.57 1kgl s PHE 70 CO 0.22 0.61 1.46 -1.83 -1.34 0.00 0.00 175.22 174.34 1kgl s GLU 71 N -3.27 3.23 -0.50 1.99 -1.05 -1.26 -0.64 118.70 117.20 1kgl s GLU 71 Ca 0.28 0.46 -0.21 0.00 -0.15 0.00 0.00 54.97 55.34 1kgl s GLU 71 Cb -0.07 -4.16 0.04 0.00 -0.44 0.00 0.00 34.13 29.51 1kgl s GLU 71 CO 0.16 -2.02 0.74 -2.00 0.95 0.00 0.00 175.26 173.08 1kgl s GLU 72 N 5.67 3.25 -0.23 -4.83 2.12 0.38 -4.95 118.70 120.11 1kgl s GLU 72 Ca 0.54 -0.51 -0.27 0.00 0.36 0.00 0.00 54.97 55.09 1kgl s GLU 72 Cb -0.11 -4.03 0.00 0.00 0.26 0.00 0.00 34.13 30.25 1kgl s GLU 72 CO 0.24 -1.24 0.92 0.34 -0.54 0.00 0.00 175.26 174.99 1kgl s ASP 73 N 2.52 6.96 -0.46 -1.70 -1.08 -1.26 -0.63 116.67 121.02 1kgl s ASP 73 Ca 0.23 1.20 -0.04 0.00 -0.52 0.00 0.00 52.55 53.42 1kgl s ASP 73 Cb -0.15 -2.48 0.07 0.00 -1.46 0.00 0.00 42.92 38.89 1kgl s ASP 73 CO 0.17 -0.58 2.76 0.18 0.52 0.00 0.00 175.17 178.22 1kgl n LEU 74 N 6.08 6.49 -4.73 -1.34 4.32 -0.71 -4.93 117.00 122.19 1kgl n LEU 74 Ca 0.08 -4.08 -0.41 0.00 -0.02 0.00 0.00 56.01 51.58 1kgl n LEU 74 Cb 0.47 -1.23 -0.03 0.00 -1.62 0.00 0.00 43.42 41.01 1kgl n LEU 74 CO 0.49 1.73 0.86 0.28 -1.22 0.00 0.00 177.39 179.53 1kgl s THR 75 N -2.32 3.87 0.00 -5.08 -1.32 -1.26 -0.71 115.64 108.82 1kgl s THR 75 Ca 0.59 1.47 0.00 0.00 -1.21 0.00 0.00 61.69 62.53 1kgl s THR 75 Cb 0.39 -3.94 0.00 0.00 -1.51 0.00 0.00 72.50 67.44 1kgl s THR 75 CO -0.23 0.18 0.00 0.61 -2.21 0.00 0.00 174.62 172.98 1kgl n GLY 76 N 2.62 2.93 0.03 6.08 0.00 -1.26 -4.88 105.19 110.70 1kgl n GLY 76 Ca 0.06 -0.76 -0.00 0.00 0.00 0.00 0.00 46.02 45.32 1kgl n GLY 76 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1kgl h ILE 77 N 0.00 0.00 0.00 -0.61 2.04 -1.88 -3.46 117.51 113.60 1kgl h ILE 77 Ca 0.00 -0.39 0.00 0.00 1.00 0.00 0.00 64.86 65.47 1kgl h ILE 77 Cb 0.00 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.08 1kgl h ILE 77 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 178.15 177.25 1kgl n ASP 78 N -3.12 0.00 -3.87 1.72 5.68 -0.57 -4.91 116.55 111.48 1kgl n ASP 78 Ca -0.00 -0.35 -0.27 0.00 -0.50 0.00 0.00 54.79 53.68 1kgl n ASP 78 Cb 0.01 0.00 0.02 0.00 -1.14 0.00 0.00 41.12 40.00 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -1.33 0.00 0.00 177.20 175.20 1kgl n ASP 79 N 0.00 -2.51 -4.17 -1.12 2.03 0.11 -4.95 116.55 105.95 1kgl n ASP 79 Ca 0.00 -0.86 -0.24 0.00 0.52 0.00 0.00 54.79 54.21 1kgl n ASP 79 Cb 0.09 -3.70 -0.15 0.00 -0.72 0.00 0.00 41.12 36.64 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1kgl s ARG 80 N -6.40 1.33 -0.09 -0.67 0.52 -1.26 -4.86 118.95 107.52 1kgl s ARG 80 Ca 0.31 -0.66 -0.26 0.00 -0.52 0.00 0.00 55.73 54.60 1kgl s ARG 80 Cb -0.16 -1.31 -0.03 0.00 0.52 0.00 0.00 34.95 33.98 1kgl s ARG 80 CO 0.84 0.35 0.82 0.15 0.02 0.00 0.00 175.30 177.48 1kgl s LYS 81 N -0.55 4.41 -0.03 3.54 1.02 -1.26 -1.74 119.74 125.12 1kgl s LYS 81 Ca 0.06 1.05 0.04 0.00 0.02 0.00 0.00 55.97 57.14 1kgl s LYS 81 Cb -0.07 -3.50 -0.03 0.00 -0.52 0.00 0.00 37.83 33.71 1kgl s LYS 81 CO -0.00 -0.12 -0.13 0.00 -0.92 0.00 0.00 175.35 174.18 1kgl s MET 83 N -0.94 3.02 -0.27 0.00 -1.94 0.33 -0.47 119.30 119.04 1kgl s MET 83 Ca 0.13 -0.08 -0.11 0.00 -1.71 0.00 0.00 55.69 53.92 1kgl s MET 83 Cb -0.11 -4.42 -0.05 0.00 2.01 0.00 0.00 34.83 32.26 1kgl s MET 83 CO 0.02 -2.41 0.20 0.99 -0.01 0.00 0.00 175.02 173.81 1kgl s THR 84 N 6.94 5.31 -0.23 2.05 2.01 0.18 -1.17 115.64 130.74 1kgl s THR 84 Ca 0.48 0.20 -0.05 0.00 0.31 0.00 0.00 61.69 62.63 1kgl s THR 84 Cb -0.08 -3.53 -0.02 0.00 0.01 0.00 0.00 72.50 68.87 1kgl s THR 84 CO 0.13 0.27 0.01 -0.89 -0.69 0.00 0.00 174.62 173.45 1kgl s THR 85 N 1.57 3.80 -0.19 -0.82 2.01 -0.79 -1.38 115.64 119.83 1kgl s THR 85 Ca 0.08 -0.35 -0.04 0.00 0.31 0.00 0.00 61.69 61.69 1kgl s THR 85 Cb -0.15 -2.75 -0.02 0.00 0.01 0.00 0.00 72.50 69.59 1kgl s THR 85 CO 0.09 0.39 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.68 1kgl s VAL 86 N 1.49 3.60 0.10 3.82 1.01 -1.25 -1.80 120.40 127.37 1kgl s VAL 86 Ca 0.06 -0.44 0.03 0.00 0.00 0.00 0.00 61.98 61.62 1kgl s VAL 86 Cb -0.15 -2.61 -0.04 0.00 0.00 0.00 0.00 36.38 33.59 1kgl s VAL 86 CO -0.00 0.45 -0.08 -0.44 0.00 0.00 0.00 175.10 175.03 1kgl s SER 87 N 0.93 1.29 -0.38 3.32 0.01 0.21 -0.30 113.70 118.78 1kgl s SER 87 Ca -0.00 -0.94 -0.23 0.00 1.31 0.00 0.00 55.95 56.09 1kgl s SER 87 Cb -0.15 0.06 0.01 0.00 0.21 0.00 0.00 66.02 66.15 1kgl s SER 87 CO 0.01 -0.39 0.76 0.26 0.41 0.00 0.00 173.24 174.29 1kgl s TRP 88 N -3.22 3.10 -1.16 2.43 0.52 -1.26 -1.23 118.94 118.11 1kgl s TRP 88 Ca 0.10 0.46 -0.10 0.00 0.02 0.00 0.00 56.10 56.58 1kgl s TRP 88 Cb 0.02 -3.41 0.24 0.00 -1.15 0.00 0.00 33.47 29.17 1kgl s TRP 88 CO -0.03 -0.76 1.38 -0.25 0.02 0.00 0.00 176.95 177.31 1kgl n ASP 89 N 6.42 5.52 0.00 2.95 8.00 -0.42 -4.95 116.55 134.08 1kgl n ASP 89 Ca 0.02 -3.09 0.00 0.00 0.71 0.00 0.00 54.79 52.43 1kgl n ASP 89 Cb 0.48 -1.44 0.00 0.00 -0.02 0.00 0.00 41.12 40.15 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1kgl n GLY 90 N 2.92 1.12 0.10 0.44 0.00 -1.26 -2.57 105.19 105.93 1kgl n GLY 90 Ca 0.30 0.33 -0.01 0.00 0.00 0.00 0.00 46.02 46.65 1kgl n GLY 90 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1kgl h ASP 91 N 0.00 0.00 -3.47 1.61 3.32 -1.93 -3.24 116.42 112.72 1kgl h ASP 91 Ca 0.00 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.51 1kgl h ASP 91 Cb 0.00 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 1kgl h ASP 91 CO 0.00 0.64 0.23 -0.54 -1.72 0.00 0.00 179.24 177.84 1kgl s LYS 92 N -2.88 4.56 -0.62 3.56 1.02 -1.06 -4.43 119.74 119.88 1kgl s LYS 92 Ca -0.01 1.19 -0.21 0.00 0.02 0.00 0.00 55.97 56.96 1kgl s LYS 92 Cb 0.08 -3.37 0.08 0.00 -0.52 0.00 0.00 37.83 34.10 1kgl s LYS 92 CO 0.80 0.24 0.85 -1.17 -0.92 0.00 0.00 175.35 175.15 1kgl s LEU 93 N 0.03 4.75 -0.07 3.17 2.96 -0.74 -1.30 118.68 127.47 1kgl s LEU 93 Ca 0.42 -1.10 -0.01 0.00 -0.22 0.00 0.00 54.13 53.22 1kgl s LEU 93 Cb -0.21 -2.40 -0.03 0.00 0.50 0.00 0.00 46.19 44.04 1kgl s LEU 93 CO 0.25 -1.28 -0.02 -1.10 -1.32 0.00 0.00 176.35 172.87 1kgl s GLN 94 N 3.49 2.88 0.00 1.98 -0.21 -0.37 -1.45 119.66 125.99 1kgl s GLN 94 Ca 0.18 -0.47 0.02 0.00 0.02 0.00 0.00 55.36 55.12 1kgl s GLN 94 Cb -0.19 -2.71 -0.01 0.00 1.00 0.00 0.00 33.01 31.10 1kgl s GLN 94 CO 0.09 0.68 -0.08 0.00 -2.12 0.00 0.00 175.29 173.87 1kgl s VAL 96 N -0.34 3.03 -0.47 0.00 0.11 -0.74 -1.55 120.40 120.43 1kgl s VAL 96 Ca 0.01 -0.66 -0.14 0.00 -2.93 0.00 0.00 61.98 58.27 1kgl s VAL 96 Cb -0.04 -2.28 0.09 0.00 -1.53 0.00 0.00 36.38 32.61 1kgl s VAL 96 CO -0.00 0.52 0.38 -1.10 -3.33 0.00 0.00 175.10 171.57 1kgl s GLN 97 N 0.50 2.87 -0.66 1.54 -0.21 -0.36 -1.89 119.66 121.45 1kgl s GLN 97 Ca -0.09 -1.47 -0.22 0.00 0.02 0.00 0.00 55.36 53.61 1kgl s GLN 97 Cb -0.16 -4.07 0.08 0.00 1.00 0.00 0.00 33.01 29.86 1kgl s GLN 97 CO 0.04 -1.08 0.93 0.15 -2.12 0.00 0.00 175.29 173.21 1kgl s LYS 98 N 1.57 3.11 0.00 2.91 1.02 -0.32 -4.64 119.74 123.40 1kgl s LYS 98 Ca 0.04 -0.93 0.00 0.00 0.02 0.00 0.00 55.97 55.09 1kgl s LYS 98 Cb -0.25 -4.25 0.00 0.00 -0.52 0.00 0.00 37.83 32.81 1kgl s LYS 98 CO 0.05 -1.78 0.00 0.41 -0.92 0.00 0.00 175.35 173.11 1kgl n GLY 99 N 5.33 -1.37 5.00 -3.33 0.00 -1.26 -0.51 105.19 109.04 1kgl n GLY 99 Ca -0.04 0.97 0.00 0.00 0.00 0.00 0.00 46.02 46.95 1kgl n GLY 99 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1kgl n GLU 100 N 0.00 0.00 -3.86 1.61 1.02 -1.26 -4.85 120.64 113.30 1kgl n GLU 100 Ca 0.00 0.00 -0.34 0.00 -0.02 0.00 0.00 57.16 56.80 1kgl n GLU 100 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.37 1kgl n GLU 100 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1kgl s LYS 101 N 0.00 3.48 0.61 3.49 -0.14 -1.26 -5.12 119.74 120.80 1kgl s LYS 101 Ca 0.00 -0.22 -0.09 0.00 -1.36 0.00 0.00 55.97 54.30 1kgl s LYS 101 Cb 0.00 -3.11 -0.01 0.00 -1.68 0.00 0.00 37.83 33.03 1kgl s LYS 101 CO 0.00 0.68 0.98 -1.83 -0.76 0.00 0.00 175.35 174.42 1kgl s GLU 102 N -1.75 3.21 -1.25 1.68 -1.05 -1.26 -4.50 118.70 113.77 1kgl s GLU 102 Ca 0.26 0.39 -0.03 0.00 -0.15 0.00 0.00 54.97 55.44 1kgl s GLU 102 Cb -0.13 -2.16 -0.01 0.00 -0.44 0.00 0.00 34.13 31.40 1kgl s GLU 102 CO 0.16 -0.68 0.76 0.41 0.95 0.00 0.00 175.26 176.86 1kgl n GLY 103 N -2.70 -0.45 3.12 -3.83 0.00 -1.26 -0.60 105.19 99.46 1kgl n GLY 103 Ca 0.05 0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.95 1kgl n GLY 103 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1kgl s ARG 104 N -5.77 2.82 0.00 1.61 3.52 -1.26 -2.88 118.95 117.00 1kgl s ARG 104 Ca 0.09 -0.77 0.00 0.00 -0.13 0.00 0.00 55.73 54.92 1kgl s ARG 104 Cb -0.02 -2.39 0.00 0.00 -1.56 0.00 0.00 34.95 30.98 1kgl s ARG 104 CO 0.80 -0.13 0.00 0.41 -0.81 0.00 0.00 175.30 175.57 1kgl n GLY 105 N 4.41 -0.75 3.69 8.12 0.00 -0.65 -1.23 105.19 118.79 1kgl n GLY 105 Ca -0.20 -0.83 -0.08 0.00 0.00 0.00 0.00 46.02 44.91 1kgl n GLY 105 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1kgl s TRP 106 N -3.00 -0.04 -0.11 1.61 1.48 -0.59 -0.55 118.94 117.74 1kgl s TRP 106 Ca 0.00 -0.36 -0.06 0.00 -1.06 0.00 0.00 56.10 54.63 1kgl s TRP 106 Cb 0.00 0.49 0.05 0.00 -1.16 0.00 0.00 33.47 32.85 1kgl s TRP 106 CO 0.00 -1.08 0.26 0.99 -4.06 0.00 0.00 176.95 173.05 1kgl s THR 107 N -3.93 -0.04 0.01 0.66 2.01 -0.13 -0.78 115.64 113.45 1kgl s THR 107 Ca 0.13 0.14 0.05 0.00 0.31 0.00 0.00 61.69 62.32 1kgl s THR 107 Cb -0.03 -0.39 -0.02 0.00 0.01 0.00 0.00 72.50 72.07 1kgl s THR 107 CO 0.04 0.06 -0.17 0.00 -0.69 0.00 0.00 174.62 173.86 1kgl s GLN 108 N 1.21 1.23 0.19 4.92 -2.07 -0.53 -0.52 119.66 124.09 1kgl s GLN 108 Ca -0.09 -0.70 -0.08 0.00 -1.82 0.00 0.00 55.36 52.67 1kgl s GLN 108 Cb -0.10 -1.24 -0.02 0.00 -1.09 0.00 0.00 33.01 30.57 1kgl s GLN 108 CO -0.08 0.33 0.29 1.67 -1.32 0.00 0.00 175.29 176.17 1kgl s TRP 109 N -0.59 0.58 -0.15 9.60 -2.14 -0.47 -1.80 118.94 123.97 1kgl s TRP 109 Ca 0.05 -0.91 -0.01 0.00 2.66 0.00 0.00 56.10 57.90 1kgl s TRP 109 Cb -0.07 -0.13 -0.01 0.00 -3.10 0.00 0.00 33.47 30.16 1kgl s TRP 109 CO 0.00 -0.76 -0.13 0.42 -2.66 0.00 0.00 176.95 173.83 1kgl s ILE 110 N -4.03 2.95 -0.75 0.66 1.01 -1.26 -0.65 121.20 119.13 1kgl s ILE 110 Ca 0.24 -0.68 -0.09 0.00 0.00 0.00 0.00 60.65 60.12 1kgl s ILE 110 Cb 0.03 -2.26 0.20 0.00 0.01 0.00 0.00 42.46 40.44 1kgl s ILE 110 CO 0.05 0.51 0.64 -1.61 0.00 0.00 0.00 174.94 174.52 1kgl s GLU 111 N 0.70 3.18 6.09 2.79 2.02 0.12 -4.98 118.70 128.62 1kgl s GLU 111 Ca -0.06 -2.52 0.00 0.00 0.02 0.00 0.00 54.97 52.41 1kgl s GLU 111 Cb -0.15 -4.13 0.00 0.00 0.10 0.00 0.00 34.13 29.94 1kgl s GLU 111 CO 0.02 -1.24 0.00 0.41 0.02 0.00 0.00 175.26 174.47 1kgl n GLY 112 N 3.71 1.62 1.71 -1.39 0.00 -1.26 -1.88 105.19 107.71 1kgl n GLY 112 Ca 0.12 -0.07 0.08 0.00 0.00 0.00 0.00 46.02 46.15 1kgl n GLY 112 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1kgl n ASP 113 N 10.56 5.12 -4.42 1.61 5.68 -1.26 -4.96 116.55 128.88 1kgl n ASP 113 Ca 0.00 -2.65 -0.34 0.00 -0.50 0.00 0.00 54.79 51.30 1kgl n ASP 113 Cb 0.00 -0.63 -0.13 0.00 -1.14 0.00 0.00 41.12 39.22 1kgl n ASP 113 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 1kgl s GLU 114 N -2.23 3.53 -0.20 0.11 2.02 -0.79 -1.20 118.70 119.94 1kgl s GLU 114 Ca 0.52 -0.58 -0.23 0.00 0.02 0.00 0.00 54.97 54.70 1kgl s GLU 114 Cb 0.36 -2.93 -0.02 0.00 0.10 0.00 0.00 34.13 31.65 1kgl s GLU 114 CO 0.20 0.07 0.75 -1.17 0.02 0.00 0.00 175.26 175.14 1kgl s LEU 115 N 0.79 4.13 -0.23 1.80 2.96 0.38 -0.70 118.68 127.82 1kgl s LEU 115 Ca -0.02 1.00 -0.04 0.00 -0.22 0.00 0.00 54.13 54.85 1kgl s LEU 115 Cb -0.15 -3.09 -0.01 0.00 0.50 0.00 0.00 46.19 43.45 1kgl s LEU 115 CO 0.02 -0.39 -0.02 -1.00 -1.32 0.00 0.00 176.35 173.64 1kgl s HIS 116 N 2.27 2.99 -0.12 5.38 3.76 0.17 -0.76 115.29 128.99 1kgl s HIS 116 Ca 0.33 -0.90 0.02 0.00 -0.15 0.00 0.00 55.06 54.37 1kgl s HIS 116 Cb -0.16 -2.13 -0.00 0.00 1.11 0.00 0.00 32.58 31.40 1kgl s HIS 116 CO 0.10 -0.53 -0.20 -1.17 -0.85 0.00 0.00 174.74 172.09 1kgl s LEU 117 N 1.49 2.29 -0.24 0.89 2.96 -0.28 -1.37 118.68 124.41 1kgl s LEU 117 Ca 0.05 -0.50 -0.06 0.00 -0.22 0.00 0.00 54.13 53.40 1kgl s LEU 117 Cb -0.15 -1.48 -0.02 0.00 0.50 0.00 0.00 46.19 45.05 1kgl s LEU 117 CO -0.02 0.14 0.03 -1.61 -1.32 0.00 0.00 176.35 173.57 1kgl s GLU 118 N 0.48 3.48 -0.14 1.98 2.02 0.32 -1.04 118.70 125.80 1kgl s GLU 118 Ca -0.14 -0.58 -0.01 0.00 0.02 0.00 0.00 54.97 54.27 1kgl s GLU 118 Cb -0.17 -3.22 -0.02 0.00 0.10 0.00 0.00 34.13 30.83 1kgl s GLU 118 CO 0.05 -0.22 -0.11 -1.64 0.02 0.00 0.00 175.26 173.36 1kgl s MET 119 N 1.55 3.45 -0.07 1.61 -1.94 -0.16 -0.95 119.30 122.80 1kgl s MET 119 Ca 0.06 -0.65 0.04 0.00 -1.71 0.00 0.00 55.69 53.43 1kgl s MET 119 Cb -0.15 -2.70 -0.00 0.00 2.01 0.00 0.00 34.83 33.99 1kgl s MET 119 CO 0.01 0.22 -0.20 1.03 -0.01 0.00 0.00 175.02 176.07 1kgl s ARG 120 N 0.36 2.28 -0.13 2.03 0.52 0.29 -0.22 118.95 124.08 1kgl s ARG 120 Ca -0.09 -0.71 -0.07 0.00 -0.52 0.00 0.00 55.73 54.34 1kgl s ARG 120 Cb -0.16 -1.86 0.05 0.00 0.52 0.00 0.00 34.95 33.51 1kgl s ARG 120 CO 0.05 0.21 0.30 0.00 0.02 0.00 0.00 175.30 175.88 1kgl s ALA 121 N 0.20 -0.73 -1.45 2.13 0.00 -1.07 -1.63 121.76 119.22 1kgl s ALA 121 Ca -0.10 1.18 -0.07 0.00 0.00 0.00 0.00 51.96 52.97 1kgl s ALA 121 Cb -0.15 -0.75 0.04 0.00 0.00 0.00 0.00 23.12 22.27 1kgl s ALA 121 CO 0.05 -0.23 0.64 0.39 0.00 0.00 0.00 175.76 176.61 1kgl n GLU 122 N 4.27 -4.66 -0.51 0.00 -0.58 0.23 -1.41 120.64 117.98 1kgl n GLU 122 Ca -0.24 0.72 0.00 0.00 -0.42 0.00 0.00 57.16 57.22 1kgl n GLU 122 Cb 0.54 -5.55 0.00 0.00 -0.57 0.00 0.00 31.44 25.86 1kgl n GLU 122 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1kgl n GLY 123 N -1.45 1.15 3.54 0.62 0.00 -1.21 -4.96 105.19 102.88 1kgl n GLY 123 Ca -0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.55 1kgl n GLY 123 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kgl s VAL 124 N -2.71 5.05 -0.27 1.61 1.01 -0.50 -5.05 120.40 119.54 1kgl s VAL 124 Ca 0.00 0.12 -0.17 0.00 0.00 0.00 0.00 61.98 61.93 1kgl s VAL 124 Cb 0.00 -3.97 -0.03 0.00 0.00 0.00 0.00 36.38 32.39 1kgl s VAL 124 CO 0.00 -0.26 0.48 -0.89 0.00 0.00 0.00 175.10 174.43 1kgl s THR 125 N 2.29 5.09 -0.17 3.92 2.01 -1.26 -2.59 115.64 124.94 1kgl s THR 125 Ca 0.16 0.74 -0.19 0.00 0.31 0.00 0.00 61.69 62.70 1kgl s THR 125 Cb -0.16 -3.81 -0.03 0.00 0.01 0.00 0.00 72.50 68.51 1kgl s THR 125 CO 0.13 0.07 0.55 0.00 -0.69 0.00 0.00 174.62 174.68 1kgl s LYS 127 N 1.37 4.04 -0.03 0.00 -0.14 -1.26 -0.99 119.74 122.74 1kgl s LYS 127 Ca 0.27 -0.16 0.06 0.00 -1.36 0.00 0.00 55.97 54.78 1kgl s LYS 127 Cb -0.16 -3.59 -0.02 0.00 -1.68 0.00 0.00 37.83 32.38 1kgl s LYS 127 CO 0.11 -0.08 -0.22 -0.65 -0.76 0.00 0.00 175.35 173.75 1kgl s GLN 128 N 1.46 2.27 -0.09 1.68 -0.21 -0.21 -1.43 119.66 123.12 1kgl s GLN 128 Ca 0.10 -0.84 0.04 0.00 0.02 0.00 0.00 55.36 54.68 1kgl s GLN 128 Cb -0.15 -2.17 -0.00 0.00 1.00 0.00 0.00 33.01 31.69 1kgl s GLN 128 CO 0.08 0.58 -0.24 0.08 -2.12 0.00 0.00 175.29 173.66 1kgl s VAL 129 N -0.64 2.06 -0.03 1.09 1.01 -1.06 -1.13 120.40 121.70 1kgl s VAL 129 Ca 0.10 -1.03 0.04 0.00 0.00 0.00 0.00 61.98 61.09 1kgl s VAL 129 Cb -0.10 -1.77 -0.00 0.00 0.00 0.00 0.00 36.38 34.50 1kgl s VAL 129 CO -0.00 0.56 -0.14 -0.36 0.00 0.00 0.00 175.10 175.16 1kgl s PHE 130 N 0.28 1.35 -0.19 5.22 0.40 0.06 -0.11 117.98 124.99 1kgl s PHE 130 Ca -0.17 -0.35 -0.14 0.00 -0.60 0.00 0.00 56.93 55.67 1kgl s PHE 130 Cb -0.17 -0.92 -0.04 0.00 0.51 0.00 0.00 43.02 42.39 1kgl s PHE 130 CO 0.08 -0.11 0.31 0.21 0.70 0.00 0.00 175.22 176.41 1kgl s LYS 131 N 0.02 4.19 -0.08 0.44 2.47 0.80 -0.47 119.74 127.11 1kgl s LYS 131 Ca -0.02 0.08 -0.30 0.00 -1.56 0.00 0.00 55.97 54.17 1kgl s LYS 131 Cb -0.09 -3.49 -0.05 0.00 -1.46 0.00 0.00 37.83 32.74 1kgl s LYS 131 CO 0.01 0.10 1.58 0.21 0.16 0.00 0.00 175.35 177.41 1kgl s LYS 132 N 0.90 4.18 -0.05 4.03 2.20 -0.34 -0.91 119.74 129.75 1kgl s LYS 132 Ca 0.16 2.07 0.01 0.00 -0.36 0.00 0.00 55.97 57.85 1kgl s LYS 132 Cb -0.14 -3.95 -0.03 0.00 -1.51 0.00 0.00 37.83 32.20 1kgl s LYS 132 CO 0.06 -0.84 -0.03 1.33 -0.36 0.00 0.00 175.35 175.50 1kgl n VAL 133 N 5.49 0.28 -1.25 4.02 0.24 -0.10 -4.98 118.33 122.02 1kgl n VAL 133 Ca 0.17 -0.12 0.00 0.00 -2.04 0.00 0.00 64.34 62.35 1kgl n VAL 133 Cb 0.43 -0.71 0.00 0.00 -1.47 0.00 0.00 33.84 32.09 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26