#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 -1.25 -3.82 135.00 134.53 1kgl s PRO 1 Ca 0.00 1.74 -0.27 0.00 0.04 0.00 0.00 61.00 62.51 1kgl s PRO 1 Cb 0.00 -3.82 -0.09 0.00 0.04 0.00 0.00 34.50 30.63 1kgl s PRO 1 CO 0.00 -0.77 1.13 0.14 0.04 0.00 0.00 177.00 177.53 1kgl s VAL 2 N 3.70 3.37 -0.72 -0.36 -7.23 -1.23 -4.98 120.40 112.95 1kgl s VAL 2 Ca 0.59 1.24 -0.27 0.00 -1.81 0.00 0.00 61.98 61.73 1kgl s VAL 2 Cb -0.24 -3.73 0.03 0.00 0.56 0.00 0.00 36.38 33.01 1kgl s VAL 2 CO 0.18 0.18 1.24 -0.62 -0.31 0.00 0.00 175.10 175.77 1kgl s ASP 3 N -1.08 6.18 0.00 4.85 2.15 -1.26 -4.91 116.67 122.60 1kgl s ASP 3 Ca 0.52 -0.47 0.27 0.00 0.43 0.00 0.00 52.55 53.30 1kgl s ASP 3 Cb -0.30 -2.54 1.46 0.00 -0.30 0.00 0.00 42.92 41.24 1kgl s ASP 3 CO 0.38 -1.77 1.96 0.49 -0.17 0.00 0.00 175.17 176.06 1kgl n PHE 4 N 9.12 0.00 -1.51 -5.34 3.72 -1.26 -4.93 117.46 117.25 1kgl n PHE 4 Ca 0.03 0.00 -0.46 0.00 -0.05 0.00 0.00 57.45 56.96 1kgl n PHE 4 Cb 0.49 -0.20 -0.05 0.00 -0.94 0.00 0.00 39.48 38.77 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 -1.20 2.52 0.00 4.37 3.02 -1.26 -4.54 115.26 118.17 1kgl n ASN 5 Ca 0.15 0.24 0.00 0.00 -0.03 0.00 0.00 54.58 54.94 1kgl n ASN 5 Cb 0.18 -1.39 0.00 0.00 -0.61 0.00 0.00 39.78 37.96 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 6.21 -2.09 3.17 7.41 0.00 -0.59 -5.02 105.19 114.29 1kgl n GLY 6 Ca 0.37 -1.34 -0.34 0.00 0.00 0.00 0.00 46.02 44.72 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 -2.33 2.92 -0.19 1.61 6.14 -0.88 -1.05 117.35 123.56 1kgl s TYR 7 Ca 0.00 -1.56 0.01 0.00 0.64 0.00 0.00 57.07 56.16 1kgl s TYR 7 Cb 0.00 -1.98 0.03 0.00 0.42 0.00 0.00 41.96 40.43 1kgl s TYR 7 CO 0.00 -0.75 -0.16 -1.58 0.64 0.00 0.00 175.55 173.70 1kgl s TRP 8 N 1.31 2.70 0.28 4.97 0.52 0.74 -0.90 118.94 128.57 1kgl s TRP 8 Ca 0.03 -1.70 -0.18 0.00 0.02 0.00 0.00 56.10 54.27 1kgl s TRP 8 Cb -0.15 -1.82 -0.09 0.00 -1.15 0.00 0.00 33.47 30.27 1kgl s TRP 8 CO -0.09 -0.79 0.76 -1.59 0.02 0.00 0.00 176.95 175.26 1kgl s LYS 9 N 1.31 4.17 0.08 4.98 -2.85 -0.14 -0.50 119.74 126.79 1kgl s LYS 9 Ca 0.01 0.84 -0.31 0.00 -1.00 0.00 0.00 55.97 55.51 1kgl s LYS 9 Cb -0.15 -2.65 -0.07 0.00 -2.06 0.00 0.00 37.83 32.91 1kgl s LYS 9 CO -0.10 0.26 1.35 1.41 0.10 0.00 0.00 175.35 178.37 1kgl s MET 10 N -2.46 4.34 -0.15 1.78 -2.45 -0.99 -0.30 119.30 119.06 1kgl s MET 10 Ca 0.49 1.98 -0.17 0.00 -1.25 0.00 0.00 55.69 56.75 1kgl s MET 10 Cb -0.14 -3.34 -0.24 0.00 1.25 0.00 0.00 34.83 32.37 1kgl s MET 10 CO 0.19 -0.43 0.38 -0.07 1.05 0.00 0.00 175.02 176.14 1kgl h LEU 11 N 7.14 0.21 -7.15 4.11 3.38 -0.79 -3.47 115.31 118.75 1kgl h LEU 11 Ca -0.41 -0.74 -0.05 0.00 0.09 0.00 0.00 57.88 56.77 1kgl h LEU 11 Cb 1.20 -0.07 -0.15 0.00 0.09 0.00 0.00 40.66 41.73 1kgl h LEU 11 CO 0.86 1.60 0.08 -0.44 0.09 0.00 0.00 178.44 180.63 1kgl s SER 12 N -6.93 -0.47 -0.23 -0.43 0.01 -1.09 -5.00 113.70 99.57 1kgl s SER 12 Ca -0.24 0.13 -0.08 0.00 1.31 0.00 0.00 55.95 57.07 1kgl s SER 12 Cb 0.05 0.52 -0.03 0.00 0.21 0.00 0.00 66.02 66.77 1kgl s SER 12 CO 0.69 -0.78 0.08 0.20 0.41 0.00 0.00 173.24 173.84 1kgl s ASN 13 N -2.17 5.38 -0.04 2.44 -0.87 -1.26 -1.63 114.94 116.78 1kgl s ASN 13 Ca -0.03 -0.09 -0.03 0.00 -1.57 0.00 0.00 52.86 51.13 1kgl s ASN 13 Cb -0.00 -1.95 -0.01 0.00 -0.02 0.00 0.00 41.25 39.26 1kgl s ASN 13 CO -0.04 0.03 -0.05 -0.08 -2.57 0.00 0.00 177.10 174.39 1kgl h GLU 14 N 7.75 0.00 -0.59 -0.60 4.81 -1.55 -3.45 114.58 120.95 1kgl h GLU 14 Ca -0.37 0.00 -0.42 0.00 -0.13 0.00 0.00 59.36 58.44 1kgl h GLU 14 Cb 1.18 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 30.16 1kgl h GLU 14 CO 0.61 0.00 -0.90 -1.71 -0.73 0.00 0.00 179.01 176.28 1kgl n ASN 15 N -3.01 3.65 -0.02 1.04 5.15 -1.26 -4.89 115.26 115.91 1kgl n ASN 15 Ca -0.02 -3.20 -0.10 0.00 -0.60 0.00 0.00 54.58 50.66 1kgl n ASN 15 Cb 0.08 -0.39 0.05 0.00 -0.53 0.00 0.00 39.78 38.99 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 2.21 0.77 -0.50 1.20 3.57 -1.90 -1.74 116.94 120.56 1kgl h PHE 16 Ca 0.18 -0.25 0.08 0.00 3.53 0.00 0.00 57.97 61.51 1kgl h PHE 16 Cb 1.44 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 39.96 1kgl h PHE 16 CO 0.72 0.99 0.11 1.49 -2.23 0.00 0.00 178.31 179.40 1kgl h GLU 17 N 0.50 0.25 -0.31 1.11 4.22 -1.90 -1.08 114.58 117.35 1kgl h GLU 17 Ca 0.02 -0.01 -0.14 0.00 0.08 0.00 0.00 59.36 59.30 1kgl h GLU 17 Cb 1.03 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.22 1kgl h GLU 17 CO 0.10 0.16 -0.39 1.49 -2.18 0.00 0.00 179.01 178.19 1kgl h GLU 18 N 0.25 0.74 -0.48 1.92 4.81 -1.94 -0.86 114.58 119.02 1kgl h GLU 18 Ca 0.25 -0.38 0.09 0.00 -0.13 0.00 0.00 59.36 59.19 1kgl h GLU 18 Cb 0.32 0.01 -0.07 0.00 0.63 0.00 0.00 28.75 29.64 1kgl h GLU 18 CO -0.31 1.00 0.05 -0.92 -0.73 0.00 0.00 179.01 178.09 1kgl h TYR 19 N 0.61 0.06 -0.14 0.92 5.03 -1.21 -0.67 116.97 121.56 1kgl h TYR 19 Ca 0.05 0.03 -0.17 0.00 2.58 0.00 0.00 58.73 61.23 1kgl h TYR 19 Cb 0.93 0.05 -0.01 0.00 1.55 0.00 0.00 36.73 39.25 1kgl h TYR 19 CO 0.05 -0.06 -0.61 -0.07 -1.32 0.00 0.00 178.16 176.15 1kgl h LEU 20 N 0.17 0.57 -0.58 2.82 3.38 -1.18 -2.83 115.31 117.66 1kgl h LEU 20 Ca 0.24 -0.33 0.09 0.00 0.09 0.00 0.00 57.88 57.97 1kgl h LEU 20 Cb 0.34 -0.17 -0.07 0.00 0.09 0.00 0.00 40.66 40.85 1kgl h LEU 20 CO -0.36 1.05 0.21 -0.09 0.09 0.00 0.00 178.44 179.34 1kgl h ARG 21 N 0.37 0.37 -0.05 1.13 2.43 -1.10 -1.72 114.38 115.82 1kgl h ARG 21 Ca -0.01 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.15 1kgl h ARG 21 Cb 1.17 -0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.63 1kgl h ARG 21 CO 0.11 0.24 0.08 0.00 -1.51 0.00 0.00 179.97 178.90 1kgl h ALA 22 N 1.40 1.43 -0.00 2.80 0.00 -1.04 -1.68 119.26 122.18 1kgl h ALA 22 Ca 0.29 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1kgl h ALA 22 Cb 0.36 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1kgl h ALA 22 CO -0.30 -0.10 -0.13 1.28 0.00 0.00 0.00 179.25 180.00 1kgl n LEU 23 N -3.54 0.15 -1.95 0.00 4.77 -0.99 -4.82 117.00 110.62 1kgl n LEU 23 Ca -0.02 0.34 -0.07 0.00 -0.03 0.00 0.00 56.01 56.23 1kgl n LEU 23 Cb 0.16 -0.41 0.04 0.00 -2.33 0.00 0.00 43.42 40.88 1kgl n LEU 23 CO 0.24 0.04 0.05 -0.67 -1.33 0.00 0.00 177.39 175.72 1kgl n ASP 24 N -1.46 -2.24 -4.87 -1.43 2.03 -0.63 -5.04 116.55 102.90 1kgl n ASP 24 Ca 0.07 -0.25 -0.32 0.00 0.52 0.00 0.00 54.79 54.82 1kgl n ASP 24 Cb 0.33 -2.36 -0.06 0.00 -0.72 0.00 0.00 41.12 38.31 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1kgl s VAL 25 N -3.14 4.88 0.59 5.18 1.01 -0.68 -5.02 120.40 123.22 1kgl s VAL 25 Ca 0.03 0.57 -0.19 0.00 0.00 0.00 0.00 61.98 62.39 1kgl s VAL 25 Cb -0.01 -3.62 -0.03 0.00 0.00 0.00 0.00 36.38 32.71 1kgl s VAL 25 CO 0.29 -0.08 1.26 0.54 0.00 0.00 0.00 175.10 177.12 1kgl s ASN 26 N -2.32 5.06 0.23 3.32 2.20 -1.26 -4.67 114.94 117.50 1kgl s ASN 26 Ca 0.48 2.54 -0.08 0.00 -0.94 0.00 0.00 52.86 54.86 1kgl s ASN 26 Cb -0.11 -2.61 0.21 0.00 -2.00 0.00 0.00 41.25 36.73 1kgl s ASN 26 CO 0.20 -1.69 1.88 0.58 -2.94 0.00 0.00 177.10 175.14 1kgl h VAL 27 N 0.94 1.24 0.25 3.54 2.07 -1.99 -2.40 116.25 119.90 1kgl h VAL 27 Ca -0.51 -0.50 0.01 0.00 0.82 0.00 0.00 66.70 66.51 1kgl h VAL 27 Cb 1.31 -0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1kgl h VAL 27 CO 0.55 0.25 -0.29 0.00 0.02 0.00 0.00 177.57 178.10 1kgl h ALA 28 N 1.30 -0.59 -0.81 1.67 0.00 -1.99 -0.87 119.26 117.97 1kgl h ALA 28 Ca 0.32 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.16 1kgl h ALA 28 Cb -0.08 0.44 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1kgl h ALA 28 CO -0.06 -0.87 0.53 1.25 0.00 0.00 0.00 179.25 180.10 1kgl h LEU 29 N -0.59 0.91 -0.21 0.00 6.46 -1.96 -1.40 115.31 118.52 1kgl h LEU 29 Ca -0.00 -0.02 0.05 0.00 -0.12 0.00 0.00 57.88 57.79 1kgl h LEU 29 Cb 0.56 -0.22 -0.06 0.00 -0.73 0.00 0.00 40.66 40.21 1kgl h LEU 29 CO -0.09 0.65 -0.17 0.03 -0.62 0.00 0.00 178.44 178.24 1kgl h ARG 30 N 1.08 -0.17 -0.54 1.25 3.08 -1.38 0.34 114.38 118.04 1kgl h ARG 30 Ca 0.30 0.01 -0.07 0.00 0.07 0.00 0.00 59.98 60.29 1kgl h ARG 30 Cb -0.09 0.04 -0.02 0.00 0.08 0.00 0.00 29.97 29.98 1kgl h ARG 30 CO -0.08 -0.11 0.05 0.87 -1.07 0.00 0.00 179.97 179.63 1kgl h LYS 31 N -0.18 0.92 0.81 0.04 1.79 -1.09 -1.96 116.57 116.90 1kgl h LYS 31 Ca 0.12 -0.26 -0.04 0.00 -2.18 0.00 0.00 60.65 58.29 1kgl h LYS 31 Cb 0.36 -0.10 0.01 0.00 -1.58 0.00 0.00 32.23 30.92 1kgl h LYS 31 CO -0.31 0.91 -0.40 0.82 -1.08 0.00 0.00 179.45 179.38 1kgl h ILE 32 N 0.80 0.18 -0.26 1.86 2.04 -1.25 -2.43 117.51 118.46 1kgl h ILE 32 Ca 0.16 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.99 1kgl h ILE 32 Cb 0.46 0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 36.71 1kgl h ILE 32 CO 0.02 0.00 0.03 0.00 0.00 0.00 0.00 178.15 178.20 1kgl h ALA 33 N -0.91 1.58 0.00 1.87 0.00 -0.98 -1.37 119.26 119.44 1kgl h ALA 33 Ca -0.11 -0.13 -0.11 0.00 0.00 0.00 0.00 54.91 54.56 1kgl h ALA 33 Cb 0.85 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.51 1kgl h ALA 33 CO 0.17 0.32 -0.53 -0.97 0.00 0.00 0.00 179.25 178.24 1kgl h ASN 34 N 0.37 0.00 1.57 0.00 -1.24 -1.44 -3.31 115.58 111.54 1kgl h ASN 34 Ca 0.09 0.00 -0.08 0.00 0.71 0.00 0.00 56.30 57.02 1kgl h ASN 34 Cb 0.20 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.24 1kgl h ASN 34 CO 0.00 0.53 -0.44 -0.07 -1.29 0.00 0.00 177.43 176.17 1kgl h LEU 35 N 0.00 0.00-10.07 0.34 3.38 -0.97 -3.43 115.31 104.55 1kgl h LEU 35 Ca -0.01 0.00 -0.50 0.00 0.09 0.00 0.00 57.88 57.46 1kgl h LEU 35 Cb 1.01 0.00 0.07 0.00 0.09 0.00 0.00 40.66 41.83 1kgl h LEU 35 CO 0.07 0.36 0.44 -0.76 0.09 0.00 0.00 178.44 178.64 1kgl s LEU 36 N -6.33 3.79 -0.77 1.67 1.43 -0.56 -5.04 118.68 112.87 1kgl s LEU 36 Ca 0.04 2.19 -0.13 0.00 -1.03 0.00 0.00 54.13 55.20 1kgl s LEU 36 Cb 0.07 -4.53 0.20 0.00 0.03 0.00 0.00 46.19 41.96 1kgl s LEU 36 CO 0.73 -1.16 0.70 -0.54 0.23 0.00 0.00 176.35 176.31 1kgl s LYS 37 N -3.20 3.40 0.53 1.70 -0.14 -1.26 -4.97 119.74 115.79 1kgl s LYS 37 Ca 0.71 -2.41 -0.18 0.00 -1.36 0.00 0.00 55.97 52.74 1kgl s LYS 37 Cb -0.24 -4.31 -0.06 0.00 -1.68 0.00 0.00 37.83 31.53 1kgl s LYS 37 CO 0.28 -1.28 1.04 -1.25 -0.76 0.00 0.00 175.35 173.38 1kgl s PRO 38 N 0.26 3.62 -0.26 -1.68 0.04 -1.26 -4.86 135.00 130.86 1kgl s PRO 38 Ca 0.16 1.26 -0.06 0.00 0.04 0.00 0.00 61.00 62.40 1kgl s PRO 38 Cb -0.13 -2.07 -0.00 0.00 0.04 0.00 0.00 34.50 32.33 1kgl s PRO 38 CO -0.07 -0.57 0.03 -0.51 0.04 0.00 0.00 177.00 175.92 1kgl s ASP 39 N -2.41 4.81 -0.42 6.66 1.01 -0.29 -2.34 116.67 123.69 1kgl s ASP 39 Ca 0.65 -0.50 -0.25 0.00 0.71 0.00 0.00 52.55 53.16 1kgl s ASP 39 Cb -0.16 -1.83 0.02 0.00 1.01 0.00 0.00 42.92 41.96 1kgl s ASP 39 CO 0.28 -0.09 0.92 -0.54 0.21 0.00 0.00 175.17 175.94 1kgl s LYS 40 N 1.51 3.66 -0.47 8.23 1.02 0.35 -0.46 119.74 133.58 1kgl s LYS 40 Ca 0.04 0.33 -0.19 0.00 0.02 0.00 0.00 55.97 56.17 1kgl s LYS 40 Cb -0.16 -3.87 0.04 0.00 -0.52 0.00 0.00 37.83 33.32 1kgl s LYS 40 CO 0.00 -1.10 0.60 -2.00 -0.92 0.00 0.00 175.35 171.94 1kgl s GLU 41 N 3.61 3.18 -0.21 1.68 -6.30 -0.12 -0.19 118.70 120.35 1kgl s GLU 41 Ca 0.37 -0.67 -0.08 0.00 -2.50 0.00 0.00 54.97 52.09 1kgl s GLU 41 Cb -0.11 -4.02 -0.04 0.00 0.00 0.00 0.00 34.13 29.96 1kgl s GLU 41 CO 0.23 -1.08 0.09 0.42 0.02 0.00 0.00 175.26 174.94 1kgl s ILE 42 N 2.63 4.90 -0.31 -3.70 1.01 -0.22 -0.96 121.20 124.55 1kgl s ILE 42 Ca 0.17 0.01 0.01 0.00 0.00 0.00 0.00 60.65 60.85 1kgl s ILE 42 Cb -0.17 -3.24 0.07 0.00 0.01 0.00 0.00 42.46 39.13 1kgl s ILE 42 CO 0.15 0.41 0.00 -0.69 0.00 0.00 0.00 174.94 174.82 1kgl s VAL 43 N 0.71 2.60 -0.50 2.92 1.01 -0.40 -1.54 120.40 125.20 1kgl s VAL 43 Ca 0.05 -1.78 -0.18 0.00 0.00 0.00 0.00 61.98 60.06 1kgl s VAL 43 Cb -0.13 -2.64 0.06 0.00 0.00 0.00 0.00 36.38 33.67 1kgl s VAL 43 CO 0.02 -0.27 0.57 -1.58 0.00 0.00 0.00 175.10 173.83 1kgl s GLN 44 N 1.11 3.09 -1.16 2.72 0.74 -1.26 -0.89 119.66 124.00 1kgl s GLN 44 Ca -0.01 -0.98 -0.11 0.00 0.05 0.00 0.00 55.36 54.31 1kgl s GLN 44 Cb -0.20 -4.10 0.23 0.00 1.10 0.00 0.00 33.01 30.04 1kgl s GLN 44 CO -0.04 -1.17 1.27 -3.47 -0.55 0.00 0.00 175.29 171.33 1kgl n ASP 45 N 5.95 5.40 0.00 6.67 -0.08 0.35 -4.89 116.55 129.95 1kgl n ASP 45 Ca -0.08 -3.01 0.00 0.00 -1.51 0.00 0.00 54.79 50.19 1kgl n ASP 45 Cb 0.45 -1.47 0.00 0.00 2.34 0.00 0.00 41.12 42.44 1kgl n ASP 45 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kgl n GLY 46 N 3.30 1.18 0.11 0.27 0.00 -1.26 -1.87 105.19 106.92 1kgl n GLY 46 Ca 0.30 0.28 -0.01 0.00 0.00 0.00 0.00 46.02 46.59 1kgl n GLY 46 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1kgl h ASP 47 N 0.00 0.00 -3.33 1.61 3.04 -1.93 -3.46 116.42 112.35 1kgl h ASP 47 Ca 0.00 0.00 -0.57 0.00 -3.24 0.00 0.00 57.03 53.22 1kgl h ASP 47 Cb 0.00 0.00 -0.09 0.00 -1.04 0.00 0.00 39.33 38.20 1kgl h ASP 47 CO 0.00 0.67 0.83 -2.28 -2.04 0.00 0.00 179.24 176.41 1kgl s HIS 48 N -2.87 2.72 -0.20 4.15 2.46 -0.78 -1.05 115.29 119.71 1kgl s HIS 48 Ca 0.02 0.35 -0.05 0.00 0.47 0.00 0.00 55.06 55.85 1kgl s HIS 48 Cb 0.08 -4.34 -0.02 0.00 -0.13 0.00 0.00 32.58 28.17 1kgl s HIS 48 CO 0.78 -1.43 0.00 1.41 -2.47 0.00 0.00 174.74 173.03 1kgl s MET 49 N 4.51 3.62 -0.36 2.88 1.75 0.87 -0.49 119.30 132.07 1kgl s MET 49 Ca 0.40 -0.52 -0.01 0.00 -1.25 0.00 0.00 55.69 54.32 1kgl s MET 49 Cb -0.09 -3.08 0.09 0.00 2.84 0.00 0.00 34.83 34.59 1kgl s MET 49 CO 0.25 0.01 0.11 0.42 -0.65 0.00 0.00 175.02 175.17 1kgl s ILE 50 N 1.00 2.93 -0.45 10.11 1.09 -0.07 -1.50 121.20 134.31 1kgl s ILE 50 Ca 0.02 -1.99 -0.16 0.00 -1.10 0.00 0.00 60.65 57.42 1kgl s ILE 50 Cb -0.14 -2.97 0.05 0.00 -1.06 0.00 0.00 42.46 38.34 1kgl s ILE 50 CO 0.02 -0.53 0.37 -0.63 -0.10 0.00 0.00 174.94 174.06 1kgl s ILE 51 N 1.10 5.23 -0.52 2.92 1.01 0.19 -1.28 121.20 129.85 1kgl s ILE 51 Ca 0.06 -0.88 -0.16 0.00 0.00 0.00 0.00 60.65 59.68 1kgl s ILE 51 Cb -0.21 -4.06 0.11 0.00 0.01 0.00 0.00 42.46 38.31 1kgl s ILE 51 CO -0.05 -0.49 0.47 -0.13 0.00 0.00 0.00 174.94 174.74 1kgl s ARG 52 N 1.71 2.98 -0.66 2.79 0.52 -0.14 -0.97 118.95 125.17 1kgl s ARG 52 Ca 0.05 -1.61 -0.24 0.00 -0.52 0.00 0.00 55.73 53.41 1kgl s ARG 52 Cb -0.22 -4.25 0.05 0.00 0.52 0.00 0.00 34.95 31.06 1kgl s ARG 52 CO 0.08 -1.24 1.06 0.99 0.02 0.00 0.00 175.30 176.21 1kgl s THR 53 N 1.61 4.14 -0.27 0.02 2.01 0.44 -0.95 115.64 122.65 1kgl s THR 53 Ca 0.03 0.02 -0.12 0.00 0.31 0.00 0.00 61.69 61.94 1kgl s THR 53 Cb -0.28 -4.73 -0.05 0.00 0.01 0.00 0.00 72.50 67.45 1kgl s THR 53 CO 0.04 -1.52 0.22 -0.76 -0.69 0.00 0.00 174.62 171.92 1kgl s LEU 54 N 4.57 4.05 0.01 4.42 1.43 0.39 -0.93 118.68 132.63 1kgl s LEU 54 Ca 0.28 0.09 -0.07 0.00 -1.03 0.00 0.00 54.13 53.40 1kgl s LEU 54 Cb -0.13 -2.19 -0.00 0.00 0.03 0.00 0.00 46.19 43.90 1kgl s LEU 54 CO 0.14 -0.05 0.13 -0.55 0.23 0.00 0.00 176.35 176.24 1kgl s SER 55 N 1.55 0.05 0.43 2.29 0.15 -1.23 -1.14 113.70 115.80 1kgl s SER 55 Ca 0.09 -0.26 0.12 0.00 0.70 0.00 0.00 55.95 56.59 1kgl s SER 55 Cb -0.15 0.20 0.93 0.00 -1.71 0.00 0.00 66.02 65.29 1kgl s SER 55 CO 0.09 -0.39 1.98 0.71 1.20 0.00 0.00 173.24 176.84 1kgl h THR 56 N 4.20 1.13 0.11 6.45 1.35 -1.98 -3.16 112.91 121.02 1kgl h THR 56 Ca -0.31 -0.58 -0.01 0.00 -0.55 0.00 0.00 66.41 64.96 1kgl h THR 56 Cb 1.19 1.18 0.00 0.00 -1.73 0.00 0.00 68.15 68.79 1kgl h THR 56 CO 0.42 0.18 -0.05 0.15 -0.25 0.00 0.00 175.52 175.96 1kgl h PHE 57 N 0.14 -0.14 -2.38 4.73 3.57 -2.01 -3.47 116.94 117.38 1kgl h PHE 57 Ca 0.03 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.46 1kgl h PHE 57 Cb 0.28 0.05 -0.23 0.00 2.79 0.00 0.00 35.95 38.83 1kgl h PHE 57 CO 0.00 0.33 -0.10 0.50 -2.23 0.00 0.00 178.31 176.81 1kgl s ARG 58 N -3.88 0.60 -0.12 1.11 3.52 -1.19 -5.15 118.95 113.83 1kgl s ARG 58 Ca -0.14 0.86 -0.21 0.00 -0.13 0.00 0.00 55.73 56.10 1kgl s ARG 58 Cb 0.01 0.21 -0.03 0.00 -1.56 0.00 0.00 34.95 33.57 1kgl s ARG 58 CO 0.58 -0.11 0.63 -0.80 -0.81 0.00 0.00 175.30 174.79 1kgl s ASN 59 N 0.79 6.82 -0.20 -2.12 0.01 -1.24 -3.55 114.94 115.44 1kgl s ASN 59 Ca -0.04 0.99 -0.04 0.00 -0.71 0.00 0.00 52.86 53.06 1kgl s ASN 59 Cb -0.05 -2.36 -0.02 0.00 0.41 0.00 0.00 41.25 39.23 1kgl s ASN 59 CO -0.06 -0.15 -0.02 -0.47 -1.51 0.00 0.00 177.10 174.89 1kgl s TYR 60 N 1.15 2.99 -0.20 2.20 5.04 -0.10 -4.98 117.35 123.44 1kgl s TYR 60 Ca 0.32 -0.64 -0.02 0.00 -2.44 0.00 0.00 57.07 54.29 1kgl s TYR 60 Cb -0.16 -2.07 -0.00 0.00 0.35 0.00 0.00 41.96 40.07 1kgl s TYR 60 CO 0.14 -0.35 -0.10 0.42 -1.34 0.00 0.00 175.55 174.32 1kgl s ILE 61 N 1.12 2.93 -0.37 3.14 -1.09 -1.26 -0.42 121.20 125.25 1kgl s ILE 61 Ca 0.02 -0.65 -0.04 0.00 -2.23 0.00 0.00 60.65 57.75 1kgl s ILE 61 Cb -0.15 -2.30 0.08 0.00 -1.58 0.00 0.00 42.46 38.52 1kgl s ILE 61 CO 0.00 0.47 0.14 -0.04 -1.23 0.00 0.00 174.94 174.29 1kgl s MET 62 N 1.30 2.26 -0.34 2.79 -1.94 -0.15 -5.00 119.30 118.22 1kgl s MET 62 Ca 0.04 -1.55 -0.07 0.00 -1.71 0.00 0.00 55.69 52.40 1kgl s MET 62 Cb -0.14 -3.48 0.04 0.00 2.01 0.00 0.00 34.83 33.26 1kgl s MET 62 CO -0.05 -0.88 0.12 0.34 -0.01 0.00 0.00 175.02 174.53 1kgl s ASP 63 N 1.65 5.35 0.05 3.03 -1.08 -1.26 -0.63 116.67 123.77 1kgl s ASP 63 Ca 0.03 -1.08 -0.19 0.00 -0.52 0.00 0.00 52.55 50.79 1kgl s ASP 63 Cb -0.22 -1.89 0.04 0.00 -1.46 0.00 0.00 42.92 39.39 1kgl s ASP 63 CO -0.02 -0.32 0.43 0.72 0.52 0.00 0.00 175.17 176.50 1kgl s PHE 64 N 1.43 -0.29 -0.23 -5.34 -0.71 -0.56 -5.02 117.98 107.26 1kgl s PHE 64 Ca -0.01 0.26 -0.10 0.00 -1.04 0.00 0.00 56.93 56.04 1kgl s PHE 64 Cb -0.19 0.24 -0.05 0.00 -1.21 0.00 0.00 43.02 41.81 1kgl s PHE 64 CO 0.03 -0.59 0.15 -0.65 -1.34 0.00 0.00 175.22 172.83 1kgl s GLN 65 N -2.50 4.08 0.08 1.99 -0.21 -1.26 -0.09 119.66 121.75 1kgl s GLN 65 Ca -0.05 -0.27 -0.31 0.00 0.02 0.00 0.00 55.36 54.76 1kgl s GLN 65 Cb -0.01 -3.51 -0.08 0.00 1.00 0.00 0.00 33.01 30.41 1kgl s GLN 65 CO -0.02 0.10 1.61 0.08 -2.12 0.00 0.00 175.29 174.93 1kgl s VAL 66 N 0.94 3.07 0.00 1.09 1.01 -0.22 -1.89 120.40 124.40 1kgl s VAL 66 Ca 0.07 0.56 0.00 0.00 0.00 0.00 0.00 61.98 62.62 1kgl s VAL 66 Cb -0.13 -3.36 0.00 0.00 0.00 0.00 0.00 36.38 32.89 1kgl s VAL 66 CO 0.03 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.75 1kgl n GLY 67 N 3.91 2.92 3.83 4.51 0.00 0.54 -4.97 105.19 115.93 1kgl n GLY 67 Ca 0.15 -0.91 -0.34 0.00 0.00 0.00 0.00 46.02 44.92 1kgl n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kgl s LYS 68 N 0.00 4.15 -0.38 1.61 -0.14 -0.79 -4.86 119.74 119.33 1kgl s LYS 68 Ca 0.00 0.80 -0.19 0.00 -1.36 0.00 0.00 55.97 55.22 1kgl s LYS 68 Cb 0.00 -2.67 0.01 0.00 -1.68 0.00 0.00 37.83 33.49 1kgl s LYS 68 CO 0.00 0.28 0.54 -2.00 -0.76 0.00 0.00 175.35 173.41 1kgl s GLU 69 N -2.43 3.46 0.10 1.68 2.12 -1.26 -4.03 118.70 118.34 1kgl s GLU 69 Ca 0.48 -0.30 0.10 0.00 0.36 0.00 0.00 54.97 55.62 1kgl s GLU 69 Cb -0.14 -3.87 -0.04 0.00 0.26 0.00 0.00 34.13 30.35 1kgl s GLU 69 CO 0.19 -0.77 -0.26 -0.59 -0.54 0.00 0.00 175.26 173.30 1kgl s PHE 70 N 2.47 2.23 -0.54 5.30 -0.71 -0.18 -4.88 117.98 121.67 1kgl s PHE 70 Ca 0.19 -0.39 -0.27 0.00 -1.04 0.00 0.00 56.93 55.42 1kgl s PHE 70 Cb -0.15 -1.24 -0.01 0.00 -1.21 0.00 0.00 43.02 40.40 1kgl s PHE 70 CO 0.15 0.27 1.77 -1.21 -1.34 0.00 0.00 175.22 174.86 1kgl s GLU 71 N -1.82 2.89 -0.37 1.99 2.02 -1.26 -0.61 118.70 121.55 1kgl s GLU 71 Ca 0.12 0.77 -0.21 0.00 0.02 0.00 0.00 54.97 55.67 1kgl s GLU 71 Cb -0.10 -4.30 0.01 0.00 0.10 0.00 0.00 34.13 29.84 1kgl s GLU 71 CO 0.05 -2.41 0.68 -2.00 0.02 0.00 0.00 175.26 171.60 1kgl s GLU 72 N 6.48 3.65 -0.12 1.61 2.12 0.63 -4.93 118.70 128.15 1kgl s GLU 72 Ca 0.68 0.07 -0.30 0.00 0.36 0.00 0.00 54.97 55.78 1kgl s GLU 72 Cb -0.14 -3.83 -0.02 0.00 0.26 0.00 0.00 34.13 30.40 1kgl s GLU 72 CO 0.24 -0.80 1.21 0.34 -0.54 0.00 0.00 175.26 175.70 1kgl s ASP 73 N 1.84 7.02 -0.64 -1.70 -1.08 -1.26 -1.52 116.67 119.32 1kgl s ASP 73 Ca 0.26 1.71 0.00 0.00 -0.52 0.00 0.00 52.55 54.00 1kgl s ASP 73 Cb -0.14 -2.55 0.42 0.00 -1.46 0.00 0.00 42.92 39.19 1kgl s ASP 73 CO 0.16 -0.66 1.81 0.18 0.52 0.00 0.00 175.17 177.18 1kgl n LEU 74 N 5.91 6.92 -4.72 -1.34 4.77 0.10 -4.98 117.00 123.66 1kgl n LEU 74 Ca 0.12 -4.63 -0.41 0.00 -0.03 0.00 0.00 56.01 51.06 1kgl n LEU 74 Cb 0.46 -0.86 -0.04 0.00 -2.33 0.00 0.00 43.42 40.65 1kgl n LEU 74 CO 0.55 1.74 0.63 -0.89 -1.33 0.00 0.00 177.39 178.09 1kgl s THR 75 N -4.95 4.70 0.00 -5.08 2.01 -1.26 -0.96 115.64 110.10 1kgl s THR 75 Ca 0.57 1.97 0.00 0.00 0.31 0.00 0.00 61.69 64.54 1kgl s THR 75 Cb 0.46 -4.28 0.00 0.00 0.01 0.00 0.00 72.50 68.69 1kgl s THR 75 CO -0.15 0.26 0.00 0.61 -0.69 0.00 0.00 174.62 174.65 1kgl n GLY 76 N 2.55 2.69 0.12 4.40 0.00 -1.26 -4.87 105.19 108.83 1kgl n GLY 76 Ca 0.03 -0.63 -0.04 0.00 0.00 0.00 0.00 46.02 45.38 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 -1.79 -3.45 117.51 113.70 1kgl h ILE 77 Ca 0.00 -0.48 0.00 0.00 1.00 0.00 0.00 64.86 65.38 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 -0.25 -0.67 0.00 0.00 0.00 178.15 177.23 1kgl n ASP 78 N -4.00 0.00 -3.79 1.72 2.03 -0.59 -4.90 116.55 107.01 1kgl n ASP 78 Ca -0.03 -1.50 -0.27 0.00 0.52 0.00 0.00 54.79 53.51 1kgl n ASP 78 Cb 0.10 -0.10 0.04 0.00 -0.72 0.00 0.00 41.12 40.44 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1kgl n ASP 79 N 0.00 -4.40 -4.59 1.67 2.03 -0.13 -4.96 116.55 106.17 1kgl n ASP 79 Ca 0.00 -0.73 -0.32 0.00 0.52 0.00 0.00 54.79 54.26 1kgl n ASP 79 Cb 0.60 -4.20 -0.10 0.00 -0.72 0.00 0.00 41.12 36.69 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 2.49 -0.30 -0.67 0.52 -1.26 -4.88 118.95 108.45 1kgl s ARG 80 Ca 0.51 -0.77 -0.20 0.00 -0.52 0.00 0.00 55.73 54.75 1kgl s ARG 80 Cb -0.25 -2.47 -0.01 0.00 0.52 0.00 0.00 34.95 32.74 1kgl s ARG 80 CO 0.80 0.59 0.62 0.15 0.02 0.00 0.00 175.30 177.48 1kgl s LYS 81 N -1.54 3.91 0.00 3.54 1.02 -1.26 -0.72 119.74 124.69 1kgl s LYS 81 Ca 0.18 0.31 0.03 0.00 0.02 0.00 0.00 55.97 56.51 1kgl s LYS 81 Cb -0.11 -3.72 -0.03 0.00 -0.52 0.00 0.00 37.83 33.44 1kgl s LYS 81 CO 0.09 -0.55 -0.07 0.00 -0.92 0.00 0.00 175.35 173.89 1kgl s MET 83 N -1.40 3.58 -0.11 0.00 -1.94 0.23 -0.27 119.30 119.39 1kgl s MET 83 Ca 0.17 -1.17 -0.19 0.00 -1.71 0.00 0.00 55.69 52.79 1kgl s MET 83 Cb -0.11 -5.27 -0.04 0.00 2.01 0.00 0.00 34.83 31.41 1kgl s MET 83 CO 0.07 -2.16 0.53 0.99 -0.01 0.00 0.00 175.02 174.44 1kgl s THR 84 N 4.74 5.16 -0.15 2.05 2.01 0.22 -2.27 115.64 127.40 1kgl s THR 84 Ca 0.44 1.06 0.00 0.00 0.31 0.00 0.00 61.69 63.51 1kgl s THR 84 Cb -0.01 -3.87 -0.00 0.00 0.01 0.00 0.00 72.50 68.64 1kgl s THR 84 CO -0.09 0.31 -0.16 -0.89 -0.69 0.00 0.00 174.62 173.10 1kgl s THR 85 N 0.67 2.62 -0.13 -0.82 2.01 -0.67 -1.01 115.64 118.31 1kgl s THR 85 Ca 0.28 -0.79 0.00 0.00 0.31 0.00 0.00 61.69 61.50 1kgl s THR 85 Cb -0.16 -2.10 -0.01 0.00 0.01 0.00 0.00 72.50 70.24 1kgl s THR 85 CO 0.12 0.52 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.73 1kgl s VAL 86 N 0.82 2.83 0.05 3.82 1.01 -1.26 -1.68 120.40 125.99 1kgl s VAL 86 Ca -0.05 -0.73 0.04 0.00 0.00 0.00 0.00 61.98 61.23 1kgl s VAL 86 Cb -0.15 -2.18 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 1kgl s VAL 86 CO -0.00 0.53 -0.12 -0.44 0.00 0.00 0.00 175.10 175.07 1kgl s SER 87 N 0.48 1.35 -0.18 3.32 0.01 0.18 -0.34 113.70 118.52 1kgl s SER 87 Ca -0.11 -0.55 -0.25 0.00 1.31 0.00 0.00 55.95 56.36 1kgl s SER 87 Cb -0.16 -0.03 -0.01 0.00 0.21 0.00 0.00 66.02 66.03 1kgl s SER 87 CO 0.05 -0.10 0.84 0.26 0.41 0.00 0.00 173.24 174.70 1kgl s TRP 88 N -1.20 3.40 -0.84 2.43 0.23 -1.26 -0.60 118.94 121.11 1kgl s TRP 88 Ca -0.04 1.25 0.01 0.00 -2.03 0.00 0.00 56.10 55.29 1kgl s TRP 88 Cb -0.09 -3.03 0.25 0.00 0.03 0.00 0.00 33.47 30.64 1kgl s TRP 88 CO 0.01 -0.27 0.95 -3.47 0.96 0.00 0.00 176.95 175.14 1kgl n ASP 89 N 5.35 4.60 0.00 2.95 2.03 0.47 -4.98 116.55 126.96 1kgl n ASP 89 Ca 0.05 -3.34 0.00 0.00 0.52 0.00 0.00 54.79 52.02 1kgl n ASP 89 Cb 0.49 -0.95 0.00 0.00 -0.72 0.00 0.00 41.12 39.94 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 1.44 1.36 0.23 0.27 0.00 -1.26 -1.80 105.19 105.43 1kgl n GLY 90 Ca 0.26 0.31 0.11 0.00 0.00 0.00 0.00 46.02 46.69 1kgl n GLY 90 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1kgl h ASP 91 N 0.00 0.00 -3.83 1.61 3.04 -1.97 -3.28 116.42 112.00 1kgl h ASP 91 Ca 0.00 0.00 -0.63 0.00 -3.24 0.00 0.00 57.03 53.16 1kgl h ASP 91 Cb 0.00 0.00 -0.16 0.00 -1.04 0.00 0.00 39.33 38.13 1kgl h ASP 91 CO 0.00 0.20 -0.46 -0.54 -2.04 0.00 0.00 179.24 176.40 1kgl s LYS 92 N -3.79 3.98 -0.41 4.15 1.02 -0.75 -4.34 119.74 119.60 1kgl s LYS 92 Ca -0.00 -0.24 -0.21 0.00 0.02 0.00 0.00 55.97 55.53 1kgl s LYS 92 Cb 0.11 -3.64 0.02 0.00 -0.52 0.00 0.00 37.83 33.79 1kgl s LYS 92 CO 0.62 -0.17 0.68 -1.17 -0.92 0.00 0.00 175.35 174.39 1kgl s LEU 93 N 1.73 4.36 -0.14 3.17 2.96 0.53 -0.40 118.68 130.89 1kgl s LEU 93 Ca 0.09 -0.11 -0.00 0.00 -0.22 0.00 0.00 54.13 53.89 1kgl s LEU 93 Cb -0.16 -2.81 -0.01 0.00 0.50 0.00 0.00 46.19 43.71 1kgl s LEU 93 CO 0.10 -0.75 -0.14 -1.10 -1.32 0.00 0.00 176.35 173.14 1kgl s GLN 94 N 2.90 3.33 0.01 1.98 -0.21 0.23 -0.99 119.66 126.91 1kgl s GLN 94 Ca 0.25 -0.71 0.04 0.00 0.02 0.00 0.00 55.36 54.96 1kgl s GLN 94 Cb -0.14 -2.63 -0.02 0.00 1.00 0.00 0.00 33.01 31.23 1kgl s GLN 94 CO 0.18 0.15 -0.13 0.00 -2.12 0.00 0.00 175.29 173.37 1kgl s VAL 96 N -0.57 2.70 -0.61 0.00 0.11 -0.68 -1.50 120.40 119.84 1kgl s VAL 96 Ca 0.03 -0.79 -0.11 0.00 -2.93 0.00 0.00 61.98 58.18 1kgl s VAL 96 Cb -0.06 -2.11 0.16 0.00 -1.53 0.00 0.00 36.38 32.84 1kgl s VAL 96 CO 0.00 0.53 0.52 -1.10 -3.33 0.00 0.00 175.10 171.72 1kgl s GLN 97 N 0.41 2.94 -0.33 1.54 -0.21 0.00 -1.67 119.66 122.34 1kgl s GLN 97 Ca -0.13 -2.05 -0.22 0.00 0.02 0.00 0.00 55.36 52.98 1kgl s GLN 97 Cb -0.16 -4.14 0.00 0.00 1.00 0.00 0.00 33.01 29.71 1kgl s GLN 97 CO 0.06 -1.25 0.71 0.15 -2.12 0.00 0.00 175.29 172.84 1kgl s LYS 98 N 0.89 3.83 0.00 2.91 1.02 -0.96 -4.56 119.74 122.86 1kgl s LYS 98 Ca 0.10 0.32 0.00 0.00 0.02 0.00 0.00 55.97 56.41 1kgl s LYS 98 Cb -0.22 -3.77 0.00 0.00 -0.52 0.00 0.00 37.83 33.32 1kgl s LYS 98 CO -0.02 -0.71 0.00 0.41 -0.92 0.00 0.00 175.35 174.10 1kgl n GLY 99 N 4.45 1.16 0.15 -3.33 0.00 -1.26 -0.60 105.19 105.76 1kgl n GLY 99 Ca 0.01 0.31 -0.05 0.00 0.00 0.00 0.00 46.02 46.29 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 0.18 -5.76 1.61 5.08 -1.91 -3.45 114.58 110.32 1kgl h GLU 100 Ca 0.00 -0.13 -0.67 0.00 -1.00 0.00 0.00 59.36 57.56 1kgl h GLU 100 Cb 0.00 0.02 -0.12 0.00 0.50 0.00 0.00 28.75 29.15 1kgl h GLU 100 CO 0.00 0.76 -0.56 0.15 -1.00 0.00 0.00 179.01 178.36 1kgl s LYS 101 N -3.65 3.28 0.23 2.33 -0.14 -1.26 -5.11 119.74 115.43 1kgl s LYS 101 Ca -0.03 -0.30 -0.24 0.00 -1.36 0.00 0.00 55.97 54.04 1kgl s LYS 101 Cb 0.12 -2.99 -0.09 0.00 -1.68 0.00 0.00 37.83 33.19 1kgl s LYS 101 CO 0.79 0.67 0.81 -1.83 -0.76 0.00 0.00 175.35 175.04 1kgl s GLU 102 N -0.77 4.48 -1.27 1.68 -1.05 -1.26 -4.09 118.70 116.41 1kgl s GLU 102 Ca 0.12 1.12 -0.04 0.00 -0.15 0.00 0.00 54.97 56.03 1kgl s GLU 102 Cb -0.12 -3.02 0.01 0.00 -0.44 0.00 0.00 34.13 30.56 1kgl s GLU 102 CO 0.03 0.44 1.06 0.41 0.95 0.00 0.00 175.26 178.14 1kgl n GLY 103 N 1.04 -0.43 3.74 -3.83 0.00 -1.26 -1.46 105.19 102.99 1kgl n GLY 103 Ca -0.02 0.16 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 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 -5.79 4.12 0.00 1.61 3.52 -1.26 -3.71 118.95 117.45 1kgl s ARG 104 Ca 0.24 -0.21 0.00 0.00 -0.13 0.00 0.00 55.73 55.64 1kgl s ARG 104 Cb -0.11 -3.40 0.00 0.00 -1.56 0.00 0.00 34.95 29.88 1kgl s ARG 104 CO 0.74 0.34 0.00 0.41 -0.81 0.00 0.00 175.30 175.98 1kgl n GLY 105 N 3.38 0.62 3.41 8.12 0.00 -0.70 -0.82 105.19 119.22 1kgl n GLY 105 Ca -0.16 -0.74 -0.13 0.00 0.00 0.00 0.00 46.02 44.98 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 -2.32 -0.48 -0.07 1.61 1.48 -0.57 -0.42 118.94 118.17 1kgl s TRP 106 Ca 0.00 0.46 0.00 0.00 -1.06 0.00 0.00 56.10 55.50 1kgl s TRP 106 Cb 0.00 0.42 0.02 0.00 -1.16 0.00 0.00 33.47 32.76 1kgl s TRP 106 CO 0.00 -0.72 -0.04 0.99 -4.06 0.00 0.00 176.95 173.12 1kgl s THR 107 N -2.86 0.63 -0.09 0.66 2.01 0.13 -0.26 115.64 115.87 1kgl s THR 107 Ca -0.03 -0.10 0.03 0.00 0.31 0.00 0.00 61.69 61.89 1kgl s THR 107 Cb -0.00 -0.68 0.01 0.00 0.01 0.00 0.00 72.50 71.83 1kgl s THR 107 CO -0.05 0.27 -0.16 -1.58 -0.69 0.00 0.00 174.62 172.41 1kgl s GLN 108 N 1.39 2.19 0.21 4.92 0.74 -0.16 -0.81 119.66 128.14 1kgl s GLN 108 Ca -0.03 -0.57 -0.07 0.00 0.05 0.00 0.00 55.36 54.73 1kgl s GLN 108 Cb -0.13 -1.77 -0.02 0.00 1.10 0.00 0.00 33.01 32.19 1kgl s GLN 108 CO -0.03 0.04 0.31 1.67 -0.55 0.00 0.00 175.29 176.73 1kgl s TRP 109 N 0.67 0.69 -0.20 1.67 -2.14 -0.33 -0.35 118.94 118.95 1kgl s TRP 109 Ca -0.14 -1.00 -0.05 0.00 2.66 0.00 0.00 56.10 57.58 1kgl s TRP 109 Cb -0.16 -0.15 -0.02 0.00 -3.10 0.00 0.00 33.47 30.03 1kgl s TRP 109 CO 0.04 -0.81 -0.01 0.42 -2.66 0.00 0.00 176.95 173.93 1kgl s ILE 110 N -4.07 3.86 -0.81 0.66 1.01 -1.26 -0.76 121.20 119.82 1kgl s ILE 110 Ca 0.28 -0.35 -0.07 0.00 0.00 0.00 0.00 60.65 60.52 1kgl s ILE 110 Cb 0.03 -2.74 0.21 0.00 0.01 0.00 0.00 42.46 39.97 1kgl s ILE 110 CO 0.09 0.43 0.71 -1.61 0.00 0.00 0.00 174.94 174.56 1kgl s GLU 111 N 1.01 3.28 6.11 2.79 2.02 0.57 -4.97 118.70 129.51 1kgl s GLU 111 Ca 0.01 -2.77 0.00 0.00 0.02 0.00 0.00 54.97 52.24 1kgl s GLU 111 Cb -0.14 -4.12 0.00 0.00 0.10 0.00 0.00 34.13 29.97 1kgl s GLU 111 CO 0.01 -1.24 0.00 0.41 0.02 0.00 0.00 175.26 174.46 1kgl n GLY 112 N 3.29 1.61 0.07 -1.39 0.00 -1.26 -1.45 105.19 106.05 1kgl n GLY 112 Ca 0.15 -0.01 0.14 0.00 0.00 0.00 0.00 46.02 46.30 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 10.72 0.33 -4.81 1.61 5.68 -1.26 -4.98 116.55 123.84 1kgl n ASP 113 Ca 0.00 -0.33 -0.36 0.00 -0.50 0.00 0.00 54.79 53.59 1kgl n ASP 113 Cb 0.00 -0.14 -0.07 0.00 -1.14 0.00 0.00 41.12 39.77 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 -2.60 3.58 -0.27 0.11 2.02 -0.53 -0.68 118.70 120.32 1kgl s GLU 114 Ca 0.25 -0.19 -0.14 0.00 0.02 0.00 0.00 54.97 54.91 1kgl s GLU 114 Cb 0.20 -3.20 -0.04 0.00 0.10 0.00 0.00 34.13 31.19 1kgl s GLU 114 CO 0.50 0.64 0.31 -1.17 0.02 0.00 0.00 175.26 175.56 1kgl s LEU 115 N -0.63 4.04 -0.25 1.80 2.96 -0.08 -0.32 118.68 126.19 1kgl s LEU 115 Ca 0.13 0.20 -0.05 0.00 -0.22 0.00 0.00 54.13 54.18 1kgl s LEU 115 Cb -0.12 -2.33 -0.00 0.00 0.50 0.00 0.00 46.19 44.24 1kgl s LEU 115 CO 0.02 -0.14 0.02 -1.00 -1.32 0.00 0.00 176.35 173.93 1kgl s HIS 116 N 1.95 3.06 -0.20 5.38 3.76 0.06 -0.74 115.29 128.55 1kgl s HIS 116 Ca 0.12 -0.94 0.01 0.00 -0.15 0.00 0.00 55.06 54.11 1kgl s HIS 116 Cb -0.16 -2.17 0.03 0.00 1.11 0.00 0.00 32.58 31.39 1kgl s HIS 116 CO 0.10 -0.55 -0.16 -1.17 -0.85 0.00 0.00 174.74 172.11 1kgl s LEU 117 N 1.49 2.40 -0.14 0.89 2.96 -0.71 -1.19 118.68 124.38 1kgl s LEU 117 Ca 0.04 -0.83 -0.16 0.00 -0.22 0.00 0.00 54.13 52.96 1kgl s LEU 117 Cb -0.16 -1.43 -0.04 0.00 0.50 0.00 0.00 46.19 45.06 1kgl s LEU 117 CO -0.00 -0.07 0.39 -1.61 -1.32 0.00 0.00 176.35 173.74 1kgl s GLU 118 N 1.28 4.29 -0.13 1.98 2.02 0.01 -0.60 118.70 127.56 1kgl s GLU 118 Ca 0.01 0.27 0.01 0.00 0.02 0.00 0.00 54.97 55.28 1kgl s GLU 118 Cb -0.15 -3.44 0.02 0.00 0.10 0.00 0.00 34.13 30.66 1kgl s GLU 118 CO -0.10 0.18 -0.16 -1.64 0.02 0.00 0.00 175.26 173.56 1kgl s MET 119 N 0.60 2.33 -0.04 1.61 -1.94 0.56 -0.69 119.30 121.73 1kgl s MET 119 Ca 0.21 -0.59 0.04 0.00 -1.71 0.00 0.00 55.69 53.64 1kgl s MET 119 Cb -0.14 -2.02 -0.03 0.00 2.01 0.00 0.00 34.83 34.65 1kgl s MET 119 CO 0.07 -0.12 -0.15 1.03 -0.01 0.00 0.00 175.02 175.85 1kgl s ARG 120 N 1.15 2.48 -0.22 2.03 0.52 0.43 -0.37 118.95 124.96 1kgl s ARG 120 Ca -0.02 -0.71 -0.08 0.00 -0.52 0.00 0.00 55.73 54.40 1kgl s ARG 120 Cb -0.14 -2.37 0.10 0.00 0.52 0.00 0.00 34.95 33.06 1kgl s ARG 120 CO -0.05 0.62 0.48 0.00 0.02 0.00 0.00 175.30 176.37 1kgl s ALA 121 N -0.74 -1.38 -1.38 2.13 0.00 -0.87 -1.71 121.76 117.81 1kgl s ALA 121 Ca 0.12 1.71 -0.09 0.00 0.00 0.00 0.00 51.96 53.70 1kgl s ALA 121 Cb -0.11 -1.43 0.02 0.00 0.00 0.00 0.00 23.12 21.60 1kgl s ALA 121 CO 0.01 -0.79 1.12 0.39 0.00 0.00 0.00 175.76 176.48 1kgl n GLU 122 N 5.39 -7.31 0.00 0.00 -0.58 -0.54 -2.00 120.64 115.60 1kgl n GLU 122 Ca -0.10 0.78 0.00 0.00 -0.42 0.00 0.00 57.16 57.43 1kgl n GLU 122 Cb 0.49 -5.79 0.00 0.00 -0.57 0.00 0.00 31.44 25.57 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 -1.85 1.75 3.64 0.62 0.00 -1.26 -5.00 105.19 103.08 1kgl n GLY 123 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 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 0.00 3.62 -0.30 1.61 1.01 -0.85 -4.97 120.40 120.52 1kgl s VAL 124 Ca 0.00 0.71 -0.08 0.00 0.00 0.00 0.00 61.98 62.61 1kgl s VAL 124 Cb 0.00 -3.59 0.00 0.00 0.00 0.00 0.00 36.38 32.79 1kgl s VAL 124 CO 0.00 -0.21 0.11 -0.89 0.00 0.00 0.00 175.10 174.12 1kgl s THR 125 N 5.02 4.28 -0.20 3.92 2.01 -1.26 -2.05 115.64 127.35 1kgl s THR 125 Ca 0.74 -0.55 -0.13 0.00 0.31 0.00 0.00 61.69 62.06 1kgl s THR 125 Cb -0.28 -3.19 -0.05 0.00 0.01 0.00 0.00 72.50 69.00 1kgl s THR 125 CO 0.30 0.08 0.25 0.00 -0.69 0.00 0.00 174.62 174.56 1kgl s LYS 127 N 0.86 3.75 -0.27 0.00 3.01 -1.26 -0.32 119.74 125.50 1kgl s LYS 127 Ca 0.13 -0.04 -0.09 0.00 -1.01 0.00 0.00 55.97 54.96 1kgl s LYS 127 Cb -0.13 -3.76 -0.03 0.00 -1.01 0.00 0.00 37.83 32.89 1kgl s LYS 127 CO 0.04 -0.55 0.13 -0.65 0.51 0.00 0.00 175.35 174.83 1kgl s GLN 128 N 2.36 3.71 -0.14 1.68 -0.21 0.23 -1.23 119.66 126.05 1kgl s GLN 128 Ca 0.19 -0.46 -0.04 0.00 0.02 0.00 0.00 55.36 55.07 1kgl s GLN 128 Cb -0.15 -3.50 -0.03 0.00 1.00 0.00 0.00 33.01 30.32 1kgl s GLN 128 CO 0.12 -0.23 -0.01 0.08 -2.12 0.00 0.00 175.29 173.13 1kgl s VAL 129 N 1.67 4.19 0.16 1.09 1.01 -0.64 -1.73 120.40 126.15 1kgl s VAL 129 Ca 0.06 -0.26 0.05 0.00 0.00 0.00 0.00 61.98 61.83 1kgl s VAL 129 Cb -0.16 -2.83 -0.05 0.00 0.00 0.00 0.00 36.38 33.35 1kgl s VAL 129 CO 0.07 0.52 -0.10 -0.36 0.00 0.00 0.00 175.10 175.23 1kgl s PHE 130 N 0.00 1.33 -0.05 5.22 0.40 0.08 -0.06 117.98 124.90 1kgl s PHE 130 Ca 0.02 -0.76 0.02 0.00 -0.60 0.00 0.00 56.93 55.61 1kgl s PHE 130 Cb -0.13 -0.68 0.02 0.00 0.51 0.00 0.00 43.02 42.74 1kgl s PHE 130 CO 0.02 0.10 -0.08 0.21 0.70 0.00 0.00 175.22 176.17 1kgl s LYS 131 N -3.75 1.18 0.02 0.44 2.36 0.59 -0.91 119.74 119.67 1kgl s LYS 131 Ca 0.18 -0.23 -0.30 0.00 -2.55 0.00 0.00 55.97 53.07 1kgl s LYS 131 Cb 0.03 -1.07 -0.06 0.00 -1.05 0.00 0.00 37.83 35.68 1kgl s LYS 131 CO 0.02 -0.04 1.50 0.21 1.55 0.00 0.00 175.35 178.59 1kgl s LYS 132 N 0.82 4.25 -0.03 4.03 2.20 0.14 -0.96 119.74 130.18 1kgl s LYS 132 Ca -0.12 2.10 0.00 0.00 -0.36 0.00 0.00 55.97 57.59 1kgl s LYS 132 Cb -0.15 -3.60 -0.02 0.00 -1.51 0.00 0.00 37.83 32.55 1kgl s LYS 132 CO 0.01 -0.64 -0.03 1.33 -0.36 0.00 0.00 175.35 175.66 1kgl n VAL 133 N 4.72 0.18 -1.30 4.02 0.24 -0.07 -4.96 118.33 121.16 1kgl n VAL 133 Ca 0.14 -0.07 0.00 0.00 -2.04 0.00 0.00 64.34 62.37 1kgl n VAL 133 Cb 0.42 -0.63 0.00 0.00 -1.47 0.00 0.00 33.84 32.17 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26