#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 4.19 0.35 0.03 0.04 -1.19 -3.21 135.00 135.21 1kgl s PRO 1 Ca 0.00 2.18 -0.26 0.00 0.04 0.00 0.00 61.00 62.96 1kgl s PRO 1 Cb 0.00 -3.93 -0.09 0.00 0.04 0.00 0.00 34.50 30.52 1kgl s PRO 1 CO 0.00 -0.82 1.05 0.14 0.04 0.00 0.00 177.00 177.41 1kgl s VAL 2 N 3.82 3.73 -0.63 -0.36 -7.23 -1.26 -5.01 120.40 113.46 1kgl s VAL 2 Ca 0.73 1.46 -0.26 0.00 -1.81 0.00 0.00 61.98 62.10 1kgl s VAL 2 Cb -0.34 -3.82 0.04 0.00 0.56 0.00 0.00 36.38 32.83 1kgl s VAL 2 CO 0.29 0.14 1.11 -0.62 -0.31 0.00 0.00 175.10 175.71 1kgl s ASP 3 N -1.37 6.29 0.00 4.85 2.15 -1.26 -4.93 116.67 122.40 1kgl s ASP 3 Ca 0.53 -0.37 0.26 0.00 0.43 0.00 0.00 52.55 53.40 1kgl s ASP 3 Cb -0.24 -2.50 1.48 0.00 -0.30 0.00 0.00 42.92 41.36 1kgl s ASP 3 CO 0.31 -1.50 1.90 0.49 -0.17 0.00 0.00 175.17 176.20 1kgl n PHE 4 N 8.30 0.00 -1.58 -5.34 3.72 -1.26 -4.93 117.46 116.37 1kgl n PHE 4 Ca 0.03 0.00 -0.47 0.00 -0.05 0.00 0.00 57.45 56.96 1kgl n PHE 4 Cb 0.48 -0.09 -0.05 0.00 -0.94 0.00 0.00 39.48 38.88 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 -1.09 2.99 0.00 4.37 3.02 -1.26 -4.48 115.26 118.81 1kgl n ASN 5 Ca 0.17 0.55 0.00 0.00 -0.03 0.00 0.00 54.58 55.27 1kgl n ASN 5 Cb 0.13 -1.40 0.00 0.00 -0.61 0.00 0.00 39.78 37.90 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 5.53 -1.68 3.27 7.41 0.00 -0.86 -5.01 105.19 113.85 1kgl n GLY 6 Ca 0.31 -1.52 -0.35 0.00 0.00 0.00 0.00 46.02 44.46 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 -1.70 2.97 -0.21 1.61 6.14 -0.91 -1.28 117.35 123.96 1kgl s TYR 7 Ca 0.00 -1.12 0.02 0.00 0.64 0.00 0.00 57.07 56.60 1kgl s TYR 7 Cb 0.00 -2.08 0.04 0.00 0.42 0.00 0.00 41.96 40.34 1kgl s TYR 7 CO 0.00 -0.61 -0.14 -1.58 0.64 0.00 0.00 175.55 173.86 1kgl s TRP 8 N 1.43 2.84 0.10 4.97 0.52 0.77 -0.67 118.94 128.90 1kgl s TRP 8 Ca 0.05 -1.87 -0.19 0.00 0.02 0.00 0.00 56.10 54.10 1kgl s TRP 8 Cb -0.15 -1.83 -0.07 0.00 -1.15 0.00 0.00 33.47 30.27 1kgl s TRP 8 CO -0.04 -0.81 0.59 -1.59 0.02 0.00 0.00 176.95 175.12 1kgl s LYS 9 N 1.26 4.21 -0.09 4.98 -2.85 -0.32 -0.88 119.74 126.05 1kgl s LYS 9 Ca -0.02 0.75 -0.30 0.00 -1.00 0.00 0.00 55.97 55.41 1kgl s LYS 9 Cb -0.16 -3.18 -0.04 0.00 -2.06 0.00 0.00 37.83 32.38 1kgl s LYS 9 CO -0.09 0.60 1.49 1.41 0.10 0.00 0.00 175.35 178.86 1kgl s MET 10 N -1.27 4.21 -0.07 1.78 -2.45 -1.15 -0.33 119.30 120.01 1kgl s MET 10 Ca 0.31 1.97 -0.22 0.00 -1.25 0.00 0.00 55.69 56.51 1kgl s MET 10 Cb -0.19 -3.86 -0.30 0.00 1.25 0.00 0.00 34.83 31.73 1kgl s MET 10 CO 0.20 -0.77 0.79 -0.07 1.05 0.00 0.00 175.02 176.22 1kgl h LEU 11 N 9.85 0.38 -7.39 4.11 3.38 -1.02 -3.48 115.31 121.14 1kgl h LEU 11 Ca -0.34 -0.93 -0.06 0.00 0.09 0.00 0.00 57.88 56.64 1kgl h LEU 11 Cb 1.15 -0.12 -0.14 0.00 0.09 0.00 0.00 40.66 41.64 1kgl h LEU 11 CO 0.95 1.39 -0.08 -0.44 0.09 0.00 0.00 178.44 180.36 1kgl s SER 12 N -6.89 -0.24 -0.28 -0.43 0.01 -1.14 -5.00 113.70 99.72 1kgl s SER 12 Ca -0.16 -0.26 -0.02 0.00 1.31 0.00 0.00 55.95 56.82 1kgl s SER 12 Cb 0.01 0.46 0.09 0.00 0.21 0.00 0.00 66.02 66.80 1kgl s SER 12 CO 0.79 -0.82 0.09 0.21 0.41 0.00 0.00 173.24 173.93 1kgl s ASN 13 N -2.67 3.72 -0.20 2.44 2.47 -1.26 -1.75 114.94 117.69 1kgl s ASN 13 Ca 0.02 -1.41 -0.04 0.00 0.42 0.00 0.00 52.86 51.85 1kgl s ASN 13 Cb 0.01 -0.71 -0.02 0.00 -1.45 0.00 0.00 41.25 39.09 1kgl s ASN 13 CO -0.10 -0.40 -0.04 -0.70 -3.72 0.00 0.00 177.10 172.14 1kgl s GLU 14 N 1.76 3.47 -1.04 0.43 2.12 0.03 -4.67 118.70 120.80 1kgl s GLU 14 Ca 0.07 -0.59 -0.04 0.00 0.36 0.00 0.00 54.97 54.77 1kgl s GLU 14 Cb -0.17 -2.97 0.00 0.00 0.26 0.00 0.00 34.13 31.26 1kgl s GLU 14 CO -0.24 -0.04 0.51 -1.71 -0.54 0.00 0.00 175.26 173.23 1kgl n ASN 15 N 4.36 -4.79 0.12 -1.70 5.15 -1.26 -0.76 115.26 116.38 1kgl n ASN 15 Ca -0.18 -0.24 -0.23 0.00 -0.60 0.00 0.00 54.58 53.34 1kgl n ASN 15 Cb 0.51 -3.59 -0.14 0.00 -0.53 0.00 0.00 39.78 36.03 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 -1.17 0.93 -0.96 1.20 3.57 -1.89 -2.98 116.94 115.64 1kgl h PHE 16 Ca -0.37 -0.64 0.06 0.00 3.53 0.00 0.00 57.97 60.55 1kgl h PHE 16 Cb 1.25 -0.05 -0.06 0.00 2.79 0.00 0.00 35.95 39.88 1kgl h PHE 16 CO 0.36 1.49 0.61 0.93 -2.23 0.00 0.00 178.31 179.47 1kgl h GLU 17 N 0.19 1.10 -0.52 1.11 5.08 -1.95 -1.17 114.58 118.41 1kgl h GLU 17 Ca -0.21 -0.07 -0.08 0.00 -1.00 0.00 0.00 59.36 58.00 1kgl h GLU 17 Cb 2.05 -0.25 -0.02 0.00 0.50 0.00 0.00 28.75 31.03 1kgl h GLU 17 CO 0.25 0.73 0.00 1.49 -1.00 0.00 0.00 179.01 180.48 1kgl h GLU 18 N 1.13 0.92 -0.35 2.33 4.81 -1.98 -0.78 114.58 120.65 1kgl h GLU 18 Ca 0.41 -0.29 0.05 0.00 -0.13 0.00 0.00 59.36 59.39 1kgl h GLU 18 Cb 0.13 -0.08 -0.05 0.00 0.63 0.00 0.00 28.75 29.38 1kgl h GLU 18 CO -0.16 0.94 0.08 -0.92 -0.73 0.00 0.00 179.01 178.22 1kgl h TYR 19 N 0.79 0.14 -0.36 0.92 3.20 -1.35 -0.56 116.97 119.75 1kgl h TYR 19 Ca 0.15 0.02 -0.15 0.00 3.14 0.00 0.00 58.73 61.89 1kgl h TYR 19 Cb 0.52 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.78 1kgl h TYR 19 CO 0.04 0.03 -0.37 -0.07 -1.64 0.00 0.00 178.16 176.15 1kgl h LEU 20 N 0.21 0.95 -0.55 2.82 3.38 -1.24 -2.52 115.31 118.36 1kgl h LEU 20 Ca 0.17 -0.47 0.07 0.00 0.09 0.00 0.00 57.88 57.74 1kgl h LEU 20 Cb 0.18 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 40.60 1kgl h LEU 20 CO -0.21 1.23 0.23 -0.09 0.09 0.00 0.00 178.44 179.69 1kgl h ARG 21 N 0.69 0.42 -0.03 1.13 2.43 -1.17 -1.84 114.38 116.01 1kgl h ARG 21 Ca 0.06 -0.03 0.01 0.00 -0.81 0.00 0.00 59.98 59.21 1kgl h ARG 21 Cb 0.96 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.42 1kgl h ARG 21 CO 0.09 0.28 0.17 0.00 -1.51 0.00 0.00 179.97 179.00 1kgl h ALA 22 N 1.35 1.28 -0.56 2.80 0.00 -1.05 -2.40 119.26 120.69 1kgl h ALA 22 Ca 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.17 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 -0.24 -0.19 0.00 1.28 0.00 0.00 0.00 179.25 180.10 1kgl n LEU 23 N -3.13 3.76 -3.24 0.00 4.77 -0.74 -4.63 117.00 113.78 1kgl n LEU 23 Ca -0.02 -1.89 -0.15 0.00 -0.03 0.00 0.00 56.01 53.92 1kgl n LEU 23 Cb 0.24 -0.48 0.07 0.00 -2.33 0.00 0.00 43.42 40.92 1kgl n LEU 23 CO 0.19 0.73 0.06 -0.67 -1.33 0.00 0.00 177.39 176.36 1kgl n ASP 24 N 1.03 -4.92 -4.73 -1.43 -0.08 -0.90 -4.90 116.55 100.61 1kgl n ASP 24 Ca 0.21 -0.65 -0.32 0.00 -1.51 0.00 0.00 54.79 52.52 1kgl n ASP 24 Cb 0.67 -5.02 -0.08 0.00 2.34 0.00 0.00 41.12 39.04 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 -3.37 4.36 0.68 5.18 1.01 -0.90 -5.02 120.40 122.34 1kgl s VAL 25 Ca 0.29 -0.65 -0.16 0.00 0.00 0.00 0.00 61.98 61.46 1kgl s VAL 25 Cb -0.04 -3.01 0.01 0.00 0.00 0.00 0.00 36.38 33.35 1kgl s VAL 25 CO 0.71 0.28 1.20 0.54 0.00 0.00 0.00 175.10 177.82 1kgl s ASN 26 N -1.89 4.59 0.17 3.32 2.20 -1.26 -4.64 114.94 117.43 1kgl s ASN 26 Ca 0.23 2.33 -0.13 0.00 -0.94 0.00 0.00 52.86 54.35 1kgl s ASN 26 Cb -0.12 -2.59 0.07 0.00 -2.00 0.00 0.00 41.25 36.61 1kgl s ASN 26 CO 0.15 -2.00 1.79 0.58 -2.94 0.00 0.00 177.10 174.69 1kgl h VAL 27 N 0.09 1.18 -0.09 3.54 2.07 -2.00 -2.34 116.25 118.69 1kgl h VAL 27 Ca -0.48 -0.42 0.04 0.00 0.82 0.00 0.00 66.70 66.65 1kgl h VAL 27 Cb 1.29 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 31.47 1kgl h VAL 27 CO 0.52 0.19 -0.16 0.00 0.02 0.00 0.00 177.57 178.13 1kgl h ALA 28 N 1.15 -0.12 -0.73 1.67 0.00 -1.99 -0.95 119.26 118.30 1kgl h ALA 28 Ca 0.20 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 1kgl h ALA 28 Cb 0.02 0.31 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1kgl h ALA 28 CO -0.03 -0.62 0.30 1.25 0.00 0.00 0.00 179.25 180.14 1kgl h LEU 29 N -0.22 0.97 -0.14 0.00 6.46 -1.96 -0.63 115.31 119.81 1kgl h LEU 29 Ca 0.08 -0.14 0.05 0.00 -0.12 0.00 0.00 57.88 57.75 1kgl h LEU 29 Cb 0.33 -0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 39.96 1kgl h LEU 29 CO -0.22 0.86 -0.22 0.03 -0.62 0.00 0.00 178.44 178.27 1kgl h ARG 30 N 1.05 -0.26 -0.30 1.25 3.08 -1.30 -0.07 114.38 117.82 1kgl h ARG 30 Ca 0.25 0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.30 1kgl h ARG 30 Cb 0.18 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 1kgl h ARG 30 CO -0.02 -0.18 0.14 0.87 -1.07 0.00 0.00 179.97 179.71 1kgl h LYS 31 N -0.27 0.43 0.72 0.04 1.79 -1.06 -2.14 116.57 116.07 1kgl h LYS 31 Ca 0.10 -0.07 -0.04 0.00 -2.18 0.00 0.00 60.65 58.47 1kgl h LYS 31 Cb 0.42 -0.08 0.01 0.00 -1.58 0.00 0.00 32.23 31.00 1kgl h LYS 31 CO -0.30 0.41 -0.35 0.82 -1.08 0.00 0.00 179.45 178.96 1kgl h ILE 32 N 0.35 0.28 -0.08 1.86 2.04 -1.13 -2.46 117.51 118.37 1kgl h ILE 32 Ca 0.10 -0.04 -0.06 0.00 1.00 0.00 0.00 64.86 65.87 1kgl h ILE 32 Cb 0.12 0.29 -0.01 0.00 -0.74 0.00 0.00 36.82 36.49 1kgl h ILE 32 CO -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 178.15 177.93 1kgl h ALA 33 N -0.72 1.50 -0.26 1.87 0.00 -1.07 -1.66 119.26 118.92 1kgl h ALA 33 Ca -0.10 -0.24 -0.14 0.00 0.00 0.00 0.00 54.91 54.43 1kgl h ALA 33 Cb 0.75 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1kgl h ALA 33 CO 0.16 0.36 -0.43 -0.97 0.00 0.00 0.00 179.25 178.37 1kgl h ASN 34 N 0.12 0.69 1.01 0.00 -1.24 -1.47 -3.30 115.58 111.38 1kgl h ASN 34 Ca 0.02 -0.32 -0.06 0.00 0.71 0.00 0.00 56.30 56.65 1kgl h ASN 34 Cb 0.46 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 39.30 1kgl h ASN 34 CO 0.03 1.03 -0.29 -0.07 -1.29 0.00 0.00 177.43 176.84 1kgl h LEU 35 N 0.52 0.00 -9.91 0.34 3.38 -1.14 -3.47 115.31 105.03 1kgl h LEU 35 Ca 0.04 0.00 -0.50 0.00 0.09 0.00 0.00 57.88 57.50 1kgl h LEU 35 Cb 0.96 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.75 1kgl h LEU 35 CO 0.09 0.29 0.49 -0.76 0.09 0.00 0.00 178.44 178.64 1kgl s LEU 36 N -6.80 4.28 -0.78 1.67 1.43 -0.65 -5.04 118.68 112.79 1kgl s LEU 36 Ca 0.01 2.31 -0.12 0.00 -1.03 0.00 0.00 54.13 55.30 1kgl s LEU 36 Cb 0.10 -3.94 0.21 0.00 0.03 0.00 0.00 46.19 42.59 1kgl s LEU 36 CO 0.66 -0.52 0.69 -0.54 0.23 0.00 0.00 176.35 176.87 1kgl s LYS 37 N -2.11 3.36 0.68 1.70 -0.14 -1.26 -5.01 119.74 116.96 1kgl s LYS 37 Ca 0.54 -2.47 -0.14 0.00 -1.36 0.00 0.00 55.97 52.53 1kgl s LYS 37 Cb -0.30 -4.27 0.01 0.00 -1.68 0.00 0.00 37.83 31.59 1kgl s LYS 37 CO 0.38 -1.26 1.11 -1.25 -0.76 0.00 0.00 175.35 173.57 1kgl s PRO 38 N 0.12 2.67 -0.21 -1.68 0.04 -1.26 -4.85 135.00 129.83 1kgl s PRO 38 Ca 0.17 1.38 -0.02 0.00 0.04 0.00 0.00 61.00 62.57 1kgl s PRO 38 Cb -0.13 -1.93 0.01 0.00 0.04 0.00 0.00 34.50 32.49 1kgl s PRO 38 CO -0.07 -1.35 -0.10 -0.51 0.04 0.00 0.00 177.00 175.01 1kgl s ASP 39 N -2.67 3.93 -0.34 6.66 1.01 -0.25 -2.92 116.67 122.08 1kgl s ASP 39 Ca 0.66 -0.59 -0.24 0.00 0.71 0.00 0.00 52.55 53.09 1kgl s ASP 39 Cb -0.20 -1.64 0.01 0.00 1.01 0.00 0.00 42.92 42.10 1kgl s ASP 39 CO 0.44 -0.04 0.83 -0.54 0.21 0.00 0.00 175.17 176.07 1kgl s LYS 40 N 1.38 3.86 -0.44 8.23 1.02 -0.05 -0.73 119.74 133.01 1kgl s LYS 40 Ca 0.04 0.50 -0.13 0.00 0.02 0.00 0.00 55.97 56.40 1kgl s LYS 40 Cb -0.14 -3.78 0.06 0.00 -0.52 0.00 0.00 37.83 33.45 1kgl s LYS 40 CO -0.07 -0.82 0.32 -2.00 -0.92 0.00 0.00 175.35 171.87 1kgl s GLU 41 N 3.16 2.87 -0.19 1.68 2.12 -0.14 -0.16 118.70 128.05 1kgl s GLU 41 Ca 0.34 -1.30 -0.09 0.00 0.36 0.00 0.00 54.97 54.28 1kgl s GLU 41 Cb -0.13 -3.97 -0.05 0.00 0.26 0.00 0.00 34.13 30.24 1kgl s GLU 41 CO 0.16 -0.93 0.11 0.42 -0.54 0.00 0.00 175.26 174.48 1kgl s ILE 42 N 1.58 5.22 -0.32 -3.70 1.09 -0.41 -1.33 121.20 123.35 1kgl s ILE 42 Ca 0.04 0.12 -0.03 0.00 -1.10 0.00 0.00 60.65 59.68 1kgl s ILE 42 Cb -0.23 -3.36 0.05 0.00 -1.06 0.00 0.00 42.46 37.86 1kgl s ILE 42 CO 0.06 0.47 0.03 -0.69 -0.10 0.00 0.00 174.94 174.71 1kgl s VAL 43 N 0.21 3.16 -0.41 2.92 1.01 -0.67 -2.02 120.40 124.60 1kgl s VAL 43 Ca 0.07 -1.38 -0.10 0.00 0.00 0.00 0.00 61.98 60.57 1kgl s VAL 43 Cb -0.11 -2.84 0.06 0.00 0.00 0.00 0.00 36.38 33.49 1kgl s VAL 43 CO -0.01 -0.16 0.25 -1.58 0.00 0.00 0.00 175.10 173.60 1kgl s GLN 44 N 1.27 2.71 -1.11 2.72 0.74 -1.26 -0.93 119.66 123.79 1kgl s GLN 44 Ca -0.04 -1.33 -0.09 0.00 0.05 0.00 0.00 55.36 53.95 1kgl s GLN 44 Cb -0.20 -3.79 0.27 0.00 1.10 0.00 0.00 33.01 30.39 1kgl s GLN 44 CO -0.01 -0.88 1.13 0.34 -0.55 0.00 0.00 175.29 175.32 1kgl s ASP 45 N 1.97 7.30 0.92 6.67 2.15 0.38 -4.88 116.67 131.19 1kgl s ASP 45 Ca 0.03 -3.55 0.00 0.00 0.43 0.00 0.00 52.55 49.46 1kgl s ASP 45 Cb -0.22 -2.22 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 1kgl s ASP 45 CO 0.04 -0.32 0.00 0.61 -0.17 0.00 0.00 175.17 175.33 1kgl n GLY 46 N 2.81 1.27 0.08 2.66 0.00 -1.26 -1.66 105.19 109.10 1kgl n GLY 46 Ca 0.24 0.22 0.11 0.00 0.00 0.00 0.00 46.02 46.59 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 8.91 0.59 -4.58 1.61 5.75 -1.26 -4.90 116.55 122.67 1kgl n ASP 47 Ca 0.00 0.23 -0.42 0.00 -0.01 0.00 0.00 54.79 54.59 1kgl n ASP 47 Cb 0.00 0.91 -0.03 0.00 -1.03 0.00 0.00 41.12 40.97 1kgl n ASP 47 CO 0.00 0.00 0.00 -2.28 -0.11 0.00 0.00 177.20 174.81 1kgl s HIS 48 N -3.40 2.16 -0.16 2.11 2.46 -0.66 -0.52 115.29 117.28 1kgl s HIS 48 Ca -0.03 0.57 0.00 0.00 0.47 0.00 0.00 55.06 56.07 1kgl s HIS 48 Cb 0.11 -4.31 0.00 0.00 -0.13 0.00 0.00 32.58 28.25 1kgl s HIS 48 CO 0.83 -2.15 -0.16 1.41 -2.47 0.00 0.00 174.74 172.20 1kgl s MET 49 N 5.63 3.19 -0.44 2.88 1.75 0.58 -0.47 119.30 132.42 1kgl s MET 49 Ca 0.59 -0.76 -0.03 0.00 -1.25 0.00 0.00 55.69 54.25 1kgl s MET 49 Cb -0.13 -2.62 0.12 0.00 2.84 0.00 0.00 34.83 35.04 1kgl s MET 49 CO 0.27 -0.01 0.24 0.42 -0.65 0.00 0.00 175.02 175.29 1kgl s ILE 50 N 0.87 3.36 -0.42 10.11 1.09 -0.11 -1.71 121.20 134.40 1kgl s ILE 50 Ca -0.04 -2.21 -0.19 0.00 -1.10 0.00 0.00 60.65 57.11 1kgl s ILE 50 Cb -0.15 -3.28 0.02 0.00 -1.06 0.00 0.00 42.46 37.98 1kgl s ILE 50 CO -0.01 -0.72 0.53 -0.63 -0.10 0.00 0.00 174.94 174.00 1kgl s ILE 51 N 0.94 4.97 -0.55 2.92 1.01 -0.07 -1.66 121.20 128.76 1kgl s ILE 51 Ca 0.10 -0.06 -0.07 0.00 0.00 0.00 0.00 60.65 60.62 1kgl s ILE 51 Cb -0.22 -4.09 0.14 0.00 0.01 0.00 0.00 42.46 38.30 1kgl s ILE 51 CO -0.04 -0.46 0.41 -0.13 0.00 0.00 0.00 174.94 174.72 1kgl s ARG 52 N 2.45 2.59 -0.71 2.79 0.52 -0.44 -0.94 118.95 125.21 1kgl s ARG 52 Ca 0.17 -2.08 -0.24 0.00 -0.52 0.00 0.00 55.73 53.07 1kgl s ARG 52 Cb -0.16 -3.90 0.06 0.00 0.52 0.00 0.00 34.95 31.48 1kgl s ARG 52 CO 0.16 -1.19 1.07 0.99 0.02 0.00 0.00 175.30 176.35 1kgl s THR 53 N 0.78 4.17 -0.33 0.02 2.01 0.21 -0.96 115.64 121.54 1kgl s THR 53 Ca 0.11 -0.24 -0.15 0.00 0.31 0.00 0.00 61.69 61.72 1kgl s THR 53 Cb -0.22 -4.76 -0.02 0.00 0.01 0.00 0.00 72.50 67.51 1kgl s THR 53 CO -0.03 -1.58 0.35 -0.76 -0.69 0.00 0.00 174.62 171.91 1kgl s LEU 54 N 4.46 4.39 0.06 4.42 1.43 0.09 -1.15 118.68 132.38 1kgl s LEU 54 Ca 0.27 -0.18 0.03 0.00 -1.03 0.00 0.00 54.13 53.22 1kgl s LEU 54 Cb -0.13 -2.33 -0.03 0.00 0.03 0.00 0.00 46.19 43.72 1kgl s LEU 54 CO 0.10 -0.31 -0.09 -0.55 0.23 0.00 0.00 176.35 175.72 1kgl s SER 55 N 1.73 1.16 0.45 2.29 0.15 -1.21 -1.09 113.70 117.18 1kgl s SER 55 Ca 0.12 -0.65 0.16 0.00 0.70 0.00 0.00 55.95 56.28 1kgl s SER 55 Cb -0.16 0.02 1.04 0.00 -1.71 0.00 0.00 66.02 65.20 1kgl s SER 55 CO 0.11 -0.21 1.99 0.71 1.20 0.00 0.00 173.24 177.05 1kgl h THR 56 N 4.15 1.07 0.06 6.45 1.35 -1.97 -3.13 112.91 120.89 1kgl h THR 56 Ca -0.37 -0.66 -0.00 0.00 -0.55 0.00 0.00 66.41 64.82 1kgl h THR 56 Cb 1.19 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.98 1kgl h THR 56 CO 0.45 0.19 -0.03 0.15 -0.25 0.00 0.00 175.52 176.02 1kgl h PHE 57 N 0.00 -0.08 -2.50 4.73 3.57 -2.02 -3.47 116.94 117.17 1kgl h PHE 57 Ca -0.00 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.41 1kgl h PHE 57 Cb 0.35 0.03 -0.24 0.00 2.79 0.00 0.00 35.95 38.87 1kgl h PHE 57 CO 0.00 0.42 -0.17 0.50 -2.23 0.00 0.00 178.31 176.83 1kgl s ARG 58 N -4.00 0.53 -0.28 1.11 3.52 -1.18 -5.14 118.95 113.50 1kgl s ARG 58 Ca -0.15 0.80 -0.19 0.00 -0.13 0.00 0.00 55.73 56.06 1kgl s ARG 58 Cb 0.01 0.15 -0.02 0.00 -1.56 0.00 0.00 34.95 33.53 1kgl s ARG 58 CO 0.62 -0.11 0.57 -0.80 -0.81 0.00 0.00 175.30 174.77 1kgl s ASN 59 N 0.87 6.46 -0.30 -2.12 -0.87 -1.24 -3.33 114.94 114.41 1kgl s ASN 59 Ca -0.05 0.47 -0.10 0.00 -1.57 0.00 0.00 52.86 51.61 1kgl s ASN 59 Cb -0.05 -2.30 -0.02 0.00 -0.02 0.00 0.00 41.25 38.85 1kgl s ASN 59 CO -0.07 -0.38 0.17 -0.47 -2.57 0.00 0.00 177.10 173.78 1kgl s TYR 60 N 2.44 3.19 -0.24 2.20 5.04 -0.30 -4.96 117.35 124.71 1kgl s TYR 60 Ca 0.23 -0.35 -0.04 0.00 -2.44 0.00 0.00 57.07 54.47 1kgl s TYR 60 Cb -0.15 -2.37 0.00 0.00 0.35 0.00 0.00 41.96 39.79 1kgl s TYR 60 CO 0.10 -0.37 -0.03 0.42 -1.34 0.00 0.00 175.55 174.33 1kgl s ILE 61 N 1.66 3.33 -0.42 3.14 -1.09 -1.26 -0.62 121.20 125.93 1kgl s ILE 61 Ca 0.06 -0.66 -0.10 0.00 -2.23 0.00 0.00 60.65 57.71 1kgl s ILE 61 Cb -0.17 -2.59 0.07 0.00 -1.58 0.00 0.00 42.46 38.20 1kgl s ILE 61 CO 0.08 0.31 0.27 -0.04 -1.23 0.00 0.00 174.94 174.33 1kgl s MET 62 N 1.44 2.67 -0.36 2.79 -1.94 -0.11 -4.98 119.30 118.81 1kgl s MET 62 Ca 0.04 -1.42 -0.07 0.00 -1.71 0.00 0.00 55.69 52.53 1kgl s MET 62 Cb -0.15 -3.83 0.05 0.00 2.01 0.00 0.00 34.83 32.91 1kgl s MET 62 CO -0.03 -0.94 0.15 0.34 -0.01 0.00 0.00 175.02 174.53 1kgl s ASP 63 N 2.14 5.44 0.07 3.03 2.15 -1.26 -0.89 116.67 127.34 1kgl s ASP 63 Ca 0.03 -1.21 -0.21 0.00 0.43 0.00 0.00 52.55 51.59 1kgl s ASP 63 Cb -0.23 -1.91 0.05 0.00 -0.30 0.00 0.00 42.92 40.53 1kgl s ASP 63 CO 0.03 -0.38 0.49 0.72 -0.17 0.00 0.00 175.17 175.87 1kgl s PHE 64 N 1.42 -0.38 -0.15 -5.34 -0.71 -0.69 -5.02 117.98 107.10 1kgl s PHE 64 Ca -0.00 0.34 -0.20 0.00 -1.04 0.00 0.00 56.93 56.04 1kgl s PHE 64 Cb -0.20 0.33 -0.03 0.00 -1.21 0.00 0.00 43.02 41.91 1kgl s PHE 64 CO 0.03 -0.66 0.55 -0.65 -1.34 0.00 0.00 175.22 173.16 1kgl s GLN 65 N -2.75 4.28 -0.05 1.99 1.11 -1.26 -0.31 119.66 122.67 1kgl s GLN 65 Ca -0.04 0.53 -0.30 0.00 0.01 0.00 0.00 55.36 55.57 1kgl s GLN 65 Cb -0.00 -3.51 -0.05 0.00 -1.01 0.00 0.00 33.01 28.44 1kgl s GLN 65 CO -0.04 -0.04 1.53 0.08 0.01 0.00 0.00 175.29 176.83 1kgl s VAL 66 N 1.25 3.66 0.00 1.09 1.01 0.32 -1.90 120.40 125.83 1kgl s VAL 66 Ca 0.28 0.91 0.00 0.00 0.00 0.00 0.00 61.98 63.16 1kgl s VAL 66 Cb -0.16 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.64 1kgl s VAL 66 CO 0.11 -0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.77 1kgl n GLY 67 N 3.92 1.86 3.88 4.51 0.00 0.07 -4.87 105.19 114.56 1kgl n GLY 67 Ca 0.16 -0.58 -0.36 0.00 0.00 0.00 0.00 46.02 45.23 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 3.48 -0.49 1.61 2.47 -0.80 -4.89 119.74 121.12 1kgl s LYS 68 Ca 0.00 -0.12 -0.24 0.00 -1.56 0.00 0.00 55.97 54.05 1kgl s LYS 68 Cb 0.00 -3.18 0.03 0.00 -1.46 0.00 0.00 37.83 33.23 1kgl s LYS 68 CO 0.00 0.75 0.90 -2.00 0.16 0.00 0.00 175.35 175.17 1kgl s GLU 69 N -1.18 3.43 0.03 4.03 2.12 -1.26 -3.90 118.70 121.97 1kgl s GLU 69 Ca 0.18 -0.06 0.09 0.00 0.36 0.00 0.00 54.97 55.53 1kgl s GLU 69 Cb -0.12 -3.98 -0.03 0.00 0.26 0.00 0.00 34.13 30.26 1kgl s GLU 69 CO 0.07 -1.30 -0.26 -0.59 -0.54 0.00 0.00 175.26 172.64 1kgl s PHE 70 N 3.73 2.33 -0.72 5.30 -0.71 -0.11 -4.85 117.98 122.94 1kgl s PHE 70 Ca 0.33 -0.42 -0.26 0.00 -1.04 0.00 0.00 56.93 55.54 1kgl s PHE 70 Cb -0.11 -1.42 -0.01 0.00 -1.21 0.00 0.00 43.02 40.27 1kgl s PHE 70 CO 0.23 0.09 1.69 -1.83 -1.34 0.00 0.00 175.22 174.05 1kgl s GLU 71 N -1.10 2.84 -0.37 1.99 1.03 -1.26 -0.41 118.70 121.42 1kgl s GLU 71 Ca 0.11 0.11 -0.19 0.00 0.03 0.00 0.00 54.97 55.03 1kgl s GLU 71 Cb -0.10 -4.51 0.00 0.00 -0.80 0.00 0.00 34.13 28.72 1kgl s GLU 71 CO 0.01 -2.63 0.54 -2.00 -1.33 0.00 0.00 175.26 169.85 1kgl s GLU 72 N 6.52 3.50 -0.60 -4.83 2.12 0.54 -4.91 118.70 121.05 1kgl s GLU 72 Ca 0.57 -0.25 -0.27 0.00 0.36 0.00 0.00 54.97 55.38 1kgl s GLU 72 Cb -0.09 -3.85 0.03 0.00 0.26 0.00 0.00 34.13 30.48 1kgl s GLU 72 CO 0.13 -0.74 1.16 0.34 -0.54 0.00 0.00 175.26 175.61 1kgl s ASP 73 N 1.81 6.38 -0.62 -1.70 -1.08 -1.26 -1.60 116.67 118.60 1kgl s ASP 73 Ca 0.19 -0.08 -0.04 0.00 -0.52 0.00 0.00 52.55 52.10 1kgl s ASP 73 Cb -0.15 -2.53 0.04 0.00 -1.46 0.00 0.00 42.92 38.82 1kgl s ASP 73 CO 0.14 -1.49 2.76 0.18 0.52 0.00 0.00 175.17 177.29 1kgl n LEU 74 N 8.39 6.75 -4.73 -1.34 4.77 -0.39 -4.95 117.00 125.50 1kgl n LEU 74 Ca 0.06 -4.18 -0.40 0.00 -0.03 0.00 0.00 56.01 51.46 1kgl n LEU 74 Cb 0.49 -1.28 -0.04 0.00 -2.33 0.00 0.00 43.42 40.25 1kgl n LEU 74 CO 0.70 1.81 0.52 -0.89 -1.33 0.00 0.00 177.39 178.20 1kgl s THR 75 N -1.68 4.81 0.00 -5.08 2.01 -1.26 -1.30 115.64 113.14 1kgl s THR 75 Ca 0.59 1.73 0.00 0.00 0.31 0.00 0.00 61.69 64.32 1kgl s THR 75 Cb 0.33 -4.17 0.00 0.00 0.01 0.00 0.00 72.50 68.68 1kgl s THR 75 CO -0.18 0.29 0.00 0.61 -0.69 0.00 0.00 174.62 174.65 1kgl n GLY 76 N 2.66 2.56 0.00 4.40 0.00 -1.26 -4.90 105.19 108.66 1kgl n GLY 76 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.35 1kgl n GLY 76 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1kgl n ILE 77 N 0.00 0.00 -0.80 -0.61 5.41 -1.04 -4.76 119.36 117.56 1kgl n ILE 77 Ca 0.00 0.89 0.00 0.00 1.00 0.00 0.00 62.75 64.64 1kgl n ILE 77 Cb 0.00 -1.89 0.00 0.00 -0.71 0.00 0.00 39.64 37.04 1kgl n ILE 77 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 176.55 175.65 1kgl n ASP 78 N -2.00 0.39 -3.57 4.38 5.75 -0.99 -4.91 116.55 115.61 1kgl n ASP 78 Ca 0.00 -1.19 -0.21 0.00 -0.01 0.00 0.00 54.79 53.37 1kgl n ASP 78 Cb 0.00 0.00 0.08 0.00 -1.03 0.00 0.00 41.12 40.17 1kgl n ASP 78 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1kgl n ASP 79 N -0.10 -3.93 -4.02 -1.12 8.00 -0.42 -4.99 116.55 109.99 1kgl n ASP 79 Ca 0.00 -0.62 -0.16 0.00 0.71 0.00 0.00 54.79 54.72 1kgl n ASP 79 Cb 0.45 -4.88 -0.13 0.00 -0.02 0.00 0.00 41.12 36.53 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1kgl s ARG 80 N -5.91 0.53 -0.14 -1.24 0.52 -1.26 -4.91 118.95 106.54 1kgl s ARG 80 Ca 0.29 -0.44 -0.22 0.00 -0.52 0.00 0.00 55.73 54.84 1kgl s ARG 80 Cb -0.13 -0.45 -0.03 0.00 0.52 0.00 0.00 34.95 34.86 1kgl s ARG 80 CO 0.75 0.11 0.66 0.15 0.02 0.00 0.00 175.30 176.99 1kgl s LYS 81 N -0.70 4.31 -0.01 3.54 1.02 -1.26 -1.26 119.74 125.38 1kgl s LYS 81 Ca -0.02 0.74 0.07 0.00 0.02 0.00 0.00 55.97 56.78 1kgl s LYS 81 Cb -0.05 -3.52 -0.02 0.00 -0.52 0.00 0.00 37.83 33.72 1kgl s LYS 81 CO 0.00 -0.11 -0.23 0.00 -0.92 0.00 0.00 175.35 174.09 1kgl s MET 83 N -0.62 3.17 -0.23 0.00 -1.94 0.29 -0.34 119.30 119.63 1kgl s MET 83 Ca 0.09 -0.33 -0.15 0.00 -1.71 0.00 0.00 55.69 53.59 1kgl s MET 83 Cb -0.09 -4.53 -0.04 0.00 2.01 0.00 0.00 34.83 32.19 1kgl s MET 83 CO -0.00 -2.31 0.36 0.99 -0.01 0.00 0.00 175.02 174.05 1kgl s THR 84 N 6.24 5.21 -0.19 2.05 2.01 0.45 -1.56 115.64 129.85 1kgl s THR 84 Ca 0.44 0.59 -0.05 0.00 0.31 0.00 0.00 61.69 62.97 1kgl s THR 84 Cb -0.07 -3.69 -0.03 0.00 0.01 0.00 0.00 72.50 68.73 1kgl s THR 84 CO 0.09 0.23 0.01 -0.89 -0.69 0.00 0.00 174.62 173.37 1kgl s THR 85 N 1.57 4.14 -0.07 -0.82 2.01 -0.62 -0.94 115.64 120.91 1kgl s THR 85 Ca 0.16 -0.25 0.04 0.00 0.31 0.00 0.00 61.69 61.94 1kgl s THR 85 Cb -0.15 -2.86 -0.02 0.00 0.01 0.00 0.00 72.50 69.48 1kgl s THR 85 CO 0.08 0.44 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.59 1kgl s VAL 86 N 0.75 2.70 0.01 3.82 1.01 -1.25 -1.49 120.40 125.95 1kgl s VAL 86 Ca 0.01 -0.83 -0.15 0.00 0.00 0.00 0.00 61.98 61.01 1kgl s VAL 86 Cb -0.14 -2.06 0.02 0.00 0.00 0.00 0.00 36.38 34.21 1kgl s VAL 86 CO 0.02 0.57 0.31 -0.44 0.00 0.00 0.00 175.10 175.56 1kgl s SER 87 N -0.26 -0.17 -0.28 3.32 0.01 0.11 -0.75 113.70 115.69 1kgl s SER 87 Ca 0.01 -0.04 -0.28 0.00 1.31 0.00 0.00 55.95 56.94 1kgl s SER 87 Cb -0.13 0.34 0.01 0.00 0.21 0.00 0.00 66.02 66.45 1kgl s SER 87 CO 0.03 -0.53 1.03 0.26 0.41 0.00 0.00 173.24 174.43 1kgl s TRP 88 N -1.94 3.24 -1.24 2.43 0.52 -1.26 -0.83 118.94 119.86 1kgl s TRP 88 Ca -0.09 1.28 -0.09 0.00 0.02 0.00 0.00 56.10 57.22 1kgl s TRP 88 Cb -0.03 -3.45 0.19 0.00 -1.15 0.00 0.00 33.47 29.03 1kgl s TRP 88 CO 0.01 -0.61 1.77 -3.47 0.02 0.00 0.00 176.95 174.66 1kgl n ASP 89 N 6.55 5.30 0.00 2.95 2.03 0.13 -4.97 116.55 128.53 1kgl n ASP 89 Ca 0.11 -3.14 0.00 0.00 0.52 0.00 0.00 54.79 52.28 1kgl n ASP 89 Cb 0.47 -1.45 0.00 0.00 -0.72 0.00 0.00 41.12 39.41 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kgl n GLY 90 N 2.69 1.35 0.21 0.27 0.00 -1.26 -2.79 105.19 105.67 1kgl n GLY 90 Ca 0.37 0.28 0.09 0.00 0.00 0.00 0.00 46.02 46.77 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 -3.40 1.61 5.19 -1.92 -3.14 116.42 114.75 1kgl h ASP 91 Ca 0.00 0.00 -0.59 0.00 -0.62 0.00 0.00 57.03 55.82 1kgl h ASP 91 Cb 0.00 0.00 -0.10 0.00 0.18 0.00 0.00 39.33 39.41 1kgl h ASP 91 CO 0.00 0.23 -0.17 -0.54 -3.12 0.00 0.00 179.24 175.64 1kgl s LYS 92 N -3.42 4.24 -0.56 3.56 1.02 -1.12 -4.46 119.74 119.00 1kgl s LYS 92 Ca 0.03 0.30 -0.24 0.00 0.02 0.00 0.00 55.97 56.08 1kgl s LYS 92 Cb 0.09 -3.50 0.04 0.00 -0.52 0.00 0.00 37.83 33.94 1kgl s LYS 92 CO 0.66 0.04 0.94 -1.17 -0.92 0.00 0.00 175.35 174.89 1kgl s LEU 93 N 1.05 4.15 -0.10 3.17 2.96 0.17 -0.70 118.68 129.38 1kgl s LEU 93 Ca 0.22 -0.44 -0.01 0.00 -0.22 0.00 0.00 54.13 53.68 1kgl s LEU 93 Cb -0.15 -2.77 -0.03 0.00 0.50 0.00 0.00 46.19 43.75 1kgl s LEU 93 CO 0.08 -1.24 -0.05 -1.10 -1.32 0.00 0.00 176.35 172.72 1kgl s GLN 94 N 3.93 3.12 -0.01 1.98 -0.21 -0.01 -0.94 119.66 127.52 1kgl s GLN 94 Ca 0.29 -0.53 0.02 0.00 0.02 0.00 0.00 55.36 55.16 1kgl s GLN 94 Cb -0.13 -2.72 -0.00 0.00 1.00 0.00 0.00 33.01 31.15 1kgl s GLN 94 CO 0.18 0.50 -0.06 0.00 -2.12 0.00 0.00 175.29 173.79 1kgl s VAL 96 N 0.04 3.01 -0.45 0.00 0.11 -0.56 -1.55 120.40 121.01 1kgl s VAL 96 Ca -0.00 -0.70 -0.03 0.00 -2.93 0.00 0.00 61.98 58.32 1kgl s VAL 96 Cb -0.05 -2.23 0.12 0.00 -1.53 0.00 0.00 36.38 32.69 1kgl s VAL 96 CO -0.00 0.55 0.25 -1.10 -3.33 0.00 0.00 175.10 171.47 1kgl s GLN 97 N -0.04 2.12 -0.31 1.54 -0.21 -0.03 -1.59 119.66 121.14 1kgl s GLN 97 Ca -0.03 -1.93 -0.21 0.00 0.02 0.00 0.00 55.36 53.21 1kgl s GLN 97 Cb -0.14 -3.63 -0.01 0.00 1.00 0.00 0.00 33.01 30.23 1kgl s GLN 97 CO 0.04 -1.10 0.68 0.15 -2.12 0.00 0.00 175.29 172.94 1kgl s LYS 98 N 0.97 3.89 0.00 2.91 1.02 -0.60 -4.40 119.74 123.53 1kgl s LYS 98 Ca 0.09 0.35 0.00 0.00 0.02 0.00 0.00 55.97 56.44 1kgl s LYS 98 Cb -0.23 -3.74 0.00 0.00 -0.52 0.00 0.00 37.83 33.35 1kgl s LYS 98 CO -0.04 -0.62 0.00 0.41 -0.92 0.00 0.00 175.35 174.18 1kgl n GLY 99 N 4.39 1.18 0.19 -3.33 0.00 -1.26 -0.55 105.19 105.81 1kgl n GLY 99 Ca 0.00 0.23 -0.08 0.00 0.00 0.00 0.00 46.02 46.17 1kgl n GLY 99 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1kgl h GLU 100 N 0.00 0.41 -5.84 1.61 5.08 -1.92 -3.46 114.58 110.46 1kgl h GLU 100 Ca 0.00 -0.29 -0.64 0.00 -1.00 0.00 0.00 59.36 57.44 1kgl h GLU 100 Cb 0.00 0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.23 1kgl h GLU 100 CO 0.00 0.90 -0.33 0.15 -1.00 0.00 0.00 179.01 178.73 1kgl s LYS 101 N -3.82 3.70 -0.16 2.33 -0.14 -1.26 -5.06 119.74 115.33 1kgl s LYS 101 Ca -0.06 0.17 -0.29 0.00 -1.36 0.00 0.00 55.97 54.43 1kgl s LYS 101 Cb 0.11 -3.21 -0.00 0.00 -1.68 0.00 0.00 37.83 33.05 1kgl s LYS 101 CO 0.83 0.73 1.05 -1.83 -0.76 0.00 0.00 175.35 175.37 1kgl s GLU 102 N -1.06 4.33 -1.16 1.68 -1.05 -1.26 -3.99 118.70 116.19 1kgl s GLU 102 Ca 0.20 1.41 -0.01 0.00 -0.15 0.00 0.00 54.97 56.41 1kgl s GLU 102 Cb -0.15 -3.60 -0.02 0.00 -0.44 0.00 0.00 34.13 29.93 1kgl s GLU 102 CO 0.09 -0.49 0.98 0.41 0.95 0.00 0.00 175.26 177.20 1kgl n GLY 103 N 3.25 -0.54 3.82 -3.83 0.00 -1.26 -2.00 105.19 104.63 1kgl n GLY 103 Ca 0.11 0.21 -0.38 0.00 0.00 0.00 0.00 46.02 45.96 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 -5.14 3.95 0.00 1.61 3.52 -1.26 -4.15 118.95 117.50 1kgl s ARG 104 Ca 0.10 0.39 0.00 0.00 -0.13 0.00 0.00 55.73 56.10 1kgl s ARG 104 Cb -0.01 -3.24 0.00 0.00 -1.56 0.00 0.00 34.95 30.13 1kgl s ARG 104 CO 0.73 0.64 0.00 0.41 -0.81 0.00 0.00 175.30 176.27 1kgl n GLY 105 N 1.99 0.86 3.40 8.12 0.00 -0.86 -0.86 105.19 117.85 1kgl n GLY 105 Ca -0.13 -0.82 -0.14 0.00 0.00 0.00 0.00 46.02 44.92 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 -3.54 -0.45 -0.10 1.61 1.48 -0.59 -0.51 118.94 116.83 1kgl s TRP 106 Ca 0.00 0.56 0.01 0.00 -1.06 0.00 0.00 56.10 55.61 1kgl s TRP 106 Cb 0.00 0.34 0.02 0.00 -1.16 0.00 0.00 33.47 32.67 1kgl s TRP 106 CO 0.00 -0.62 -0.10 0.99 -4.06 0.00 0.00 176.95 173.16 1kgl s THR 107 N -2.16 1.14 -0.07 0.66 2.01 -0.08 -0.43 115.64 116.70 1kgl s THR 107 Ca -0.07 -0.40 0.04 0.00 0.31 0.00 0.00 61.69 61.57 1kgl s THR 107 Cb -0.01 -1.11 0.00 0.00 0.01 0.00 0.00 72.50 71.39 1kgl s THR 107 CO 0.01 0.38 -0.20 -1.58 -0.69 0.00 0.00 174.62 172.54 1kgl s GLN 108 N 1.35 2.36 0.31 4.92 0.74 -0.12 -0.77 119.66 128.45 1kgl s GLN 108 Ca -0.01 -0.70 -0.06 0.00 0.05 0.00 0.00 55.36 54.64 1kgl s GLN 108 Cb -0.14 -1.89 -0.00 0.00 1.10 0.00 0.00 33.01 32.08 1kgl s GLN 108 CO -0.05 0.18 0.46 1.67 -0.55 0.00 0.00 175.29 177.00 1kgl s TRP 109 N 0.30 0.84 -0.06 1.67 -2.14 -0.18 -0.66 118.94 118.72 1kgl s TRP 109 Ca -0.13 -1.12 0.05 0.00 2.66 0.00 0.00 56.10 57.56 1kgl s TRP 109 Cb -0.16 -0.01 -0.01 0.00 -3.10 0.00 0.00 33.47 30.19 1kgl s TRP 109 CO 0.06 -1.07 -0.23 0.42 -2.66 0.00 0.00 176.95 173.46 1kgl s ILE 110 N -3.38 2.26 -0.44 0.66 1.01 -1.26 -0.70 121.20 119.35 1kgl s ILE 110 Ca 0.28 -0.99 0.03 0.00 0.00 0.00 0.00 60.65 59.97 1kgl s ILE 110 Cb -0.00 -1.84 0.12 0.00 0.01 0.00 0.00 42.46 40.75 1kgl s ILE 110 CO 0.16 0.57 0.19 -1.61 0.00 0.00 0.00 174.94 174.25 1kgl s GLU 111 N -0.23 1.58 5.70 2.79 2.02 -0.11 -4.98 118.70 125.47 1kgl s GLU 111 Ca -0.01 -2.16 0.00 0.00 0.02 0.00 0.00 54.97 52.82 1kgl s GLU 111 Cb -0.13 -2.92 0.00 0.00 0.10 0.00 0.00 34.13 31.18 1kgl s GLU 111 CO 0.03 -1.07 0.00 0.41 0.02 0.00 0.00 175.26 174.65 1kgl n GLY 112 N 3.63 1.85 2.37 -1.39 0.00 -1.26 -3.11 105.19 107.27 1kgl n GLY 112 Ca 0.05 -0.66 -0.34 0.00 0.00 0.00 0.00 46.02 45.06 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 6.41 7.36 -3.86 1.61 5.75 -1.26 -4.99 116.55 127.57 1kgl n ASP 113 Ca 0.00 -3.79 -0.26 0.00 -0.01 0.00 0.00 54.79 50.73 1kgl n ASP 113 Cb 0.00 -0.91 -0.17 0.00 -1.03 0.00 0.00 41.12 39.01 1kgl n ASP 113 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 1kgl s GLU 114 N -3.83 1.25 -0.18 0.11 2.02 -1.18 -1.55 118.70 115.34 1kgl s GLU 114 Ca 0.62 -0.22 -0.29 0.00 0.02 0.00 0.00 54.97 55.10 1kgl s GLU 114 Cb 0.49 -1.54 -0.00 0.00 0.10 0.00 0.00 34.13 33.18 1kgl s GLU 114 CO -0.05 -0.32 1.01 -1.17 0.02 0.00 0.00 175.26 174.75 1kgl s LEU 115 N 1.76 4.16 -0.22 1.80 2.96 0.11 -0.94 118.68 128.32 1kgl s LEU 115 Ca 0.04 1.42 -0.03 0.00 -0.22 0.00 0.00 54.13 55.34 1kgl s LEU 115 Cb -0.13 -3.52 -0.00 0.00 0.50 0.00 0.00 46.19 43.03 1kgl s LEU 115 CO -0.07 -0.57 -0.06 -1.00 -1.32 0.00 0.00 176.35 173.33 1kgl s HIS 116 N 2.67 2.94 -0.12 5.38 3.76 0.12 -1.34 115.29 128.71 1kgl s HIS 116 Ca 0.45 -1.04 0.02 0.00 -0.15 0.00 0.00 55.06 54.34 1kgl s HIS 116 Cb -0.16 -2.08 0.01 0.00 1.11 0.00 0.00 32.58 31.46 1kgl s HIS 116 CO 0.11 -0.58 -0.16 -1.17 -0.85 0.00 0.00 174.74 172.09 1kgl s LEU 117 N 1.45 1.76 -0.25 0.89 2.96 -0.38 -1.01 118.68 124.10 1kgl s LEU 117 Ca 0.06 -0.45 -0.09 0.00 -0.22 0.00 0.00 54.13 53.42 1kgl s LEU 117 Cb -0.14 -1.14 -0.04 0.00 0.50 0.00 0.00 46.19 45.37 1kgl s LEU 117 CO -0.04 0.02 0.12 -1.61 -1.32 0.00 0.00 176.35 173.52 1kgl s GLU 118 N 1.02 3.84 -0.17 1.98 2.02 0.05 -0.67 118.70 126.77 1kgl s GLU 118 Ca -0.06 -0.39 -0.03 0.00 0.02 0.00 0.00 54.97 54.52 1kgl s GLU 118 Cb -0.15 -3.47 -0.02 0.00 0.10 0.00 0.00 34.13 30.59 1kgl s GLU 118 CO -0.02 -0.12 -0.05 -1.64 0.02 0.00 0.00 175.26 173.44 1kgl s MET 119 N 1.52 3.55 0.06 1.61 -1.94 0.12 -0.90 119.30 123.31 1kgl s MET 119 Ca 0.06 -0.58 0.09 0.00 -1.71 0.00 0.00 55.69 53.56 1kgl s MET 119 Cb -0.15 -2.89 -0.03 0.00 2.01 0.00 0.00 34.83 33.77 1kgl s MET 119 CO 0.06 0.13 -0.25 1.03 -0.01 0.00 0.00 175.02 175.98 1kgl s ARG 120 N 0.64 1.79 -0.30 2.03 0.52 0.33 -0.58 118.95 123.39 1kgl s ARG 120 Ca -0.03 -1.12 -0.12 0.00 -0.52 0.00 0.00 55.73 53.93 1kgl s ARG 120 Cb -0.15 -2.01 0.13 0.00 0.52 0.00 0.00 34.95 33.44 1kgl s ARG 120 CO 0.02 0.51 0.73 0.00 0.02 0.00 0.00 175.30 176.58 1kgl s ALA 121 N -0.87 -2.13 -1.34 2.13 0.00 -1.05 -2.02 121.76 116.48 1kgl s ALA 121 Ca 0.13 2.31 -0.02 0.00 0.00 0.00 0.00 51.96 54.38 1kgl s ALA 121 Cb -0.10 -1.75 -0.00 0.00 0.00 0.00 0.00 23.12 21.27 1kgl s ALA 121 CO 0.03 -0.79 0.57 0.39 0.00 0.00 0.00 175.76 175.96 1kgl n GLU 122 N 5.06 -3.81 0.00 0.00 1.02 -0.85 -2.07 120.64 120.00 1kgl n GLU 122 Ca -0.14 0.50 0.00 0.00 -0.02 0.00 0.00 57.16 57.51 1kgl n GLU 122 Cb 0.52 -4.78 0.00 0.00 -0.02 0.00 0.00 31.44 27.16 1kgl n GLU 122 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1kgl n GLY 123 N -1.78 2.58 3.82 0.62 0.00 -1.26 -5.04 105.19 104.13 1kgl n GLY 123 Ca -0.29 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.25 4.07 -0.10 1.61 1.01 -0.88 -5.09 120.40 120.77 1kgl s VAL 124 Ca 0.00 0.90 0.03 0.00 0.00 0.00 0.00 61.98 62.91 1kgl s VAL 124 Cb 0.00 -3.49 0.01 0.00 0.00 0.00 0.00 36.38 32.90 1kgl s VAL 124 CO 0.00 -0.66 -0.18 -0.89 0.00 0.00 0.00 175.10 173.37 1kgl s THR 125 N -2.65 1.68 -0.06 3.92 2.01 -1.26 -2.53 115.64 116.75 1kgl s THR 125 Ca 0.61 -0.77 -0.14 0.00 0.31 0.00 0.00 61.69 61.69 1kgl s THR 125 Cb -0.14 -1.50 -0.05 0.00 0.01 0.00 0.00 72.50 70.82 1kgl s THR 125 CO 0.40 0.48 0.37 0.00 -0.69 0.00 0.00 174.62 175.18 1kgl s LYS 127 N -0.56 3.29 -0.06 0.00 1.02 0.06 -0.71 119.74 122.78 1kgl s LYS 127 Ca 0.22 -0.70 0.06 0.00 0.02 0.00 0.00 55.97 55.57 1kgl s LYS 127 Cb -0.15 -2.76 -0.01 0.00 -0.52 0.00 0.00 37.83 34.39 1kgl s LYS 127 CO 0.10 -0.04 -0.24 -0.65 -0.92 0.00 0.00 175.35 173.61 1kgl s GLN 128 N 0.99 2.42 -0.10 1.68 -0.21 0.16 -0.79 119.66 123.82 1kgl s GLN 128 Ca -0.01 -0.85 0.04 0.00 0.02 0.00 0.00 55.36 54.55 1kgl s GLN 128 Cb -0.15 -2.05 0.00 0.00 1.00 0.00 0.00 33.01 31.81 1kgl s GLN 128 CO -0.02 0.35 -0.22 0.08 -2.12 0.00 0.00 175.29 173.36 1kgl s VAL 129 N -0.11 1.94 -0.02 1.09 1.01 -0.72 -1.24 120.40 122.35 1kgl s VAL 129 Ca -0.04 -0.94 0.02 0.00 0.00 0.00 0.00 61.98 61.02 1kgl s VAL 129 Cb -0.13 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1kgl s VAL 129 CO 0.04 0.53 -0.08 -0.36 0.00 0.00 0.00 175.10 175.23 1kgl s PHE 130 N 0.45 0.81 -0.16 5.22 0.40 -0.45 -0.32 117.98 123.93 1kgl s PHE 130 Ca -0.17 -0.19 -0.06 0.00 -0.60 0.00 0.00 56.93 55.91 1kgl s PHE 130 Cb -0.17 -0.58 -0.04 0.00 0.51 0.00 0.00 43.02 42.74 1kgl s PHE 130 CO 0.07 -0.07 0.06 0.21 0.70 0.00 0.00 175.22 176.19 1kgl s LYS 131 N 0.13 3.73 -0.03 0.44 2.20 0.55 0.08 119.74 126.84 1kgl s LYS 131 Ca -0.02 -0.32 -0.30 0.00 -0.36 0.00 0.00 55.97 54.97 1kgl s LYS 131 Cb -0.07 -3.14 -0.05 0.00 -1.51 0.00 0.00 37.83 33.05 1kgl s LYS 131 CO 0.00 0.43 1.50 0.21 -0.36 0.00 0.00 175.35 177.13 1kgl s LYS 132 N -0.07 4.23 -0.03 4.03 2.20 -0.60 -1.17 119.74 128.33 1kgl s LYS 132 Ca 0.07 2.06 0.01 0.00 -0.36 0.00 0.00 55.97 57.74 1kgl s LYS 132 Cb -0.12 -3.73 -0.02 0.00 -1.51 0.00 0.00 37.83 32.44 1kgl s LYS 132 CO 0.01 -0.70 -0.02 1.33 -0.36 0.00 0.00 175.35 175.61 1kgl n VAL 133 N 5.02 0.18 -1.27 4.02 0.24 0.16 -4.97 118.33 121.70 1kgl n VAL 133 Ca 0.15 -0.08 0.00 0.00 -2.04 0.00 0.00 64.34 62.37 1kgl n VAL 133 Cb 0.43 -0.70 0.00 0.00 -1.47 0.00 0.00 33.84 32.10 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26