#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 2.80 0.48 0.03 0.04 -1.25 -3.43 135.00 133.66 1kgl s PRO 1 Ca 0.00 -0.25 -0.22 0.00 0.04 0.00 0.00 61.00 60.58 1kgl s PRO 1 Cb 0.00 -4.92 -0.07 0.00 0.04 0.00 0.00 34.50 29.55 1kgl s PRO 1 CO 0.00 -2.96 1.13 0.14 0.04 0.00 0.00 177.00 175.35 1kgl s VAL 2 N 8.68 3.28 -0.58 -0.36 -7.23 -1.26 -4.99 120.40 117.93 1kgl s VAL 2 Ca 0.63 0.89 -0.28 0.00 -1.81 0.00 0.00 61.98 61.41 1kgl s VAL 2 Cb -0.07 -3.41 0.03 0.00 0.56 0.00 0.00 36.38 33.49 1kgl s VAL 2 CO 0.03 -0.08 1.16 -0.62 -0.31 0.00 0.00 175.10 175.28 1kgl s ASP 3 N -1.59 6.42 0.00 4.85 2.15 -1.26 -4.93 116.67 122.31 1kgl s ASP 3 Ca 0.66 0.01 0.24 0.00 0.43 0.00 0.00 52.55 53.89 1kgl s ASP 3 Cb -0.25 -2.54 1.42 0.00 -0.30 0.00 0.00 42.92 41.25 1kgl s ASP 3 CO 0.30 -1.47 1.88 0.49 -0.17 0.00 0.00 175.17 176.20 1kgl n PHE 4 N 8.36 0.00 -1.55 -5.34 3.72 -1.26 -4.94 117.46 116.44 1kgl n PHE 4 Ca 0.07 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.06 1kgl n PHE 4 Cb 0.49 0.00 -0.04 0.00 -0.94 0.00 0.00 39.48 38.99 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 -0.89 2.60 0.00 4.37 3.02 -1.26 -4.52 115.26 118.58 1kgl n ASN 5 Ca 0.18 -0.05 0.00 0.00 -0.03 0.00 0.00 54.58 54.68 1kgl n ASN 5 Cb 0.08 -1.50 0.00 0.00 -0.61 0.00 0.00 39.78 37.75 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 6.01 -0.91 3.30 7.41 0.00 -0.58 -5.01 105.19 115.41 1kgl n GLY 6 Ca 0.36 -1.32 -0.37 0.00 0.00 0.00 0.00 46.02 44.69 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 -2.00 3.18 -0.28 1.61 6.14 -0.64 -0.76 117.35 124.60 1kgl s TYR 7 Ca 0.00 -1.22 -0.01 0.00 0.64 0.00 0.00 57.07 56.48 1kgl s TYR 7 Cb 0.00 -2.24 0.04 0.00 0.42 0.00 0.00 41.96 40.19 1kgl s TYR 7 CO 0.00 -0.65 -0.03 -1.58 0.64 0.00 0.00 175.55 173.93 1kgl s TRP 8 N 1.44 3.20 0.06 4.97 0.52 0.53 -1.04 118.94 128.63 1kgl s TRP 8 Ca 0.01 -1.80 -0.16 0.00 0.02 0.00 0.00 56.10 54.17 1kgl s TRP 8 Cb -0.18 -2.08 -0.06 0.00 -1.15 0.00 0.00 33.47 30.00 1kgl s TRP 8 CO 0.02 -0.78 0.49 -1.59 0.02 0.00 0.00 176.95 175.11 1kgl s LYS 9 N 1.27 4.02 -0.08 4.98 -2.85 -0.10 -0.54 119.74 126.44 1kgl s LYS 9 Ca -0.04 0.53 -0.30 0.00 -1.00 0.00 0.00 55.97 55.16 1kgl s LYS 9 Cb -0.19 -3.15 -0.04 0.00 -2.06 0.00 0.00 37.83 32.39 1kgl s LYS 9 CO -0.02 0.62 1.40 1.41 0.10 0.00 0.00 175.35 178.86 1kgl s MET 10 N -1.33 4.24 -0.09 1.78 -2.45 -1.06 -0.26 119.30 120.14 1kgl s MET 10 Ca 0.29 1.89 -0.20 0.00 -1.25 0.00 0.00 55.69 56.42 1kgl s MET 10 Cb -0.17 -3.76 -0.28 0.00 1.25 0.00 0.00 34.83 31.86 1kgl s MET 10 CO 0.17 -0.69 0.70 -0.07 1.05 0.00 0.00 175.02 176.17 1kgl h LEU 11 N 9.41 0.36 -7.44 4.11 3.38 -0.94 -3.48 115.31 120.71 1kgl h LEU 11 Ca -0.33 -0.89 -0.05 0.00 0.09 0.00 0.00 57.88 56.70 1kgl h LEU 11 Cb 1.15 -0.12 -0.13 0.00 0.09 0.00 0.00 40.66 41.65 1kgl h LEU 11 CO 0.94 1.45 -0.08 -0.44 0.09 0.00 0.00 178.44 180.41 1kgl s SER 12 N -6.92 -0.22 -0.09 -0.43 0.01 -1.14 -5.00 113.70 99.91 1kgl s SER 12 Ca -0.18 -0.35 -0.03 0.00 1.31 0.00 0.00 55.95 56.70 1kgl s SER 12 Cb 0.02 0.48 0.05 0.00 0.21 0.00 0.00 66.02 66.78 1kgl s SER 12 CO 0.77 -0.87 0.13 0.21 0.41 0.00 0.00 173.24 173.90 1kgl s ASN 13 N -2.81 1.08 -0.15 2.44 2.47 -1.26 -1.70 114.94 115.00 1kgl s ASN 13 Ca 0.04 0.12 0.01 0.00 0.42 0.00 0.00 52.86 53.44 1kgl s ASN 13 Cb 0.02 0.13 0.02 0.00 -1.45 0.00 0.00 41.25 39.96 1kgl s ASN 13 CO -0.11 -0.27 -0.17 -0.70 -3.72 0.00 0.00 177.10 172.14 1kgl s GLU 14 N 2.25 2.57 -0.94 0.43 -6.30 -0.03 -4.82 118.70 111.86 1kgl s GLU 14 Ca 0.04 -0.67 -0.02 0.00 -2.50 0.00 0.00 54.97 51.82 1kgl s GLU 14 Cb -0.13 -2.26 0.00 0.00 0.00 0.00 0.00 34.13 31.75 1kgl s GLU 14 CO -0.06 -0.19 0.29 -1.71 0.02 0.00 0.00 175.26 173.61 1kgl n ASN 15 N 4.60 -4.17 0.11 -1.70 5.15 -1.26 -0.89 115.26 117.10 1kgl n ASN 15 Ca -0.19 -0.14 -0.23 0.00 -0.60 0.00 0.00 54.58 53.42 1kgl n ASN 15 Cb 0.50 -3.11 -0.14 0.00 -0.53 0.00 0.00 39.78 36.50 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 -0.66 0.96 -0.74 1.20 3.57 -1.89 -2.97 116.94 116.41 1kgl h PHE 16 Ca -0.31 -0.64 0.09 0.00 3.53 0.00 0.00 57.97 60.64 1kgl h PHE 16 Cb 1.22 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 39.84 1kgl h PHE 16 CO 0.31 1.49 0.49 0.93 -2.23 0.00 0.00 178.31 179.30 1kgl h GLU 17 N 0.17 0.64 -0.21 1.11 5.08 -1.94 0.70 114.58 120.12 1kgl h GLU 17 Ca -0.21 -0.04 -0.16 0.00 -1.00 0.00 0.00 59.36 57.96 1kgl h GLU 17 Cb 1.97 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 31.08 1kgl h GLU 17 CO 0.24 0.42 -0.48 1.49 -1.00 0.00 0.00 179.01 179.68 1kgl h GLU 18 N 0.66 0.70 -0.21 2.33 4.81 -1.99 -2.03 114.58 118.85 1kgl h GLU 18 Ca 0.34 -0.47 0.05 0.00 -0.13 0.00 0.00 59.36 59.15 1kgl h GLU 18 Cb 0.45 0.07 -0.05 0.00 0.63 0.00 0.00 28.75 29.84 1kgl h GLU 18 CO -0.12 1.09 -0.12 -0.92 -0.73 0.00 0.00 179.01 178.21 1kgl h TYR 19 N 0.41 -0.30 -0.41 0.92 3.20 -1.33 -2.10 116.97 117.37 1kgl h TYR 19 Ca -0.00 0.02 -0.12 0.00 3.14 0.00 0.00 58.73 61.77 1kgl h TYR 19 Cb 1.10 0.16 -0.01 0.00 1.54 0.00 0.00 36.73 39.52 1kgl h TYR 19 CO 0.09 -0.18 -0.24 -0.07 -1.64 0.00 0.00 178.16 176.12 1kgl h LEU 20 N -0.11 0.85 -1.09 2.82 3.38 -0.97 -3.04 115.31 117.15 1kgl h LEU 20 Ca 0.12 -0.32 0.01 0.00 0.09 0.00 0.00 57.88 57.78 1kgl h LEU 20 Cb 0.28 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.75 1kgl h LEU 20 CO -0.28 1.05 0.62 -0.09 0.09 0.00 0.00 178.44 179.83 1kgl h ARG 21 N 0.72 1.22 -0.73 1.13 2.43 -1.37 -2.04 114.38 115.75 1kgl h ARG 21 Ca 0.09 -0.07 0.13 0.00 -0.81 0.00 0.00 59.98 59.33 1kgl h ARG 21 Cb 0.77 -0.28 -0.05 0.00 -0.42 0.00 0.00 29.97 29.99 1kgl h ARG 21 CO 0.06 0.81 0.48 0.00 -1.51 0.00 0.00 179.97 179.81 1kgl h ALA 22 N 1.42 2.07 0.00 2.80 0.00 -1.31 -2.34 119.26 121.91 1kgl h ALA 22 Ca 0.34 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1kgl h ALA 22 Cb -0.14 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1kgl h ALA 22 CO -0.08 -0.25 0.00 1.28 0.00 0.00 0.00 179.25 180.20 1kgl n LEU 23 N -4.48 0.00 -2.46 0.00 4.77 -0.94 -4.94 117.00 108.95 1kgl n LEU 23 Ca 0.13 0.49 -0.10 0.00 -0.03 0.00 0.00 56.01 56.50 1kgl n LEU 23 Cb 0.48 -0.49 0.05 0.00 -2.33 0.00 0.00 43.42 41.14 1kgl n LEU 23 CO 0.33 -0.20 0.07 -0.67 -1.33 0.00 0.00 177.39 175.59 1kgl n ASP 24 N -1.49 -2.08 -4.80 -1.43 2.03 -0.88 -4.99 116.55 102.91 1kgl n ASP 24 Ca 0.04 -0.37 -0.38 0.00 0.52 0.00 0.00 54.79 54.60 1kgl n ASP 24 Cb 0.20 -3.29 -0.06 0.00 -0.72 0.00 0.00 41.12 37.25 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 -3.22 5.10 0.64 5.18 1.01 -0.81 -5.03 120.40 123.28 1kgl s VAL 25 Ca 0.01 0.81 -0.18 0.00 0.00 0.00 0.00 61.98 62.62 1kgl s VAL 25 Cb -0.00 -3.71 -0.01 0.00 0.00 0.00 0.00 36.38 32.65 1kgl s VAL 25 CO 0.44 0.51 1.26 0.54 0.00 0.00 0.00 175.10 177.85 1kgl s ASN 26 N -0.59 4.70 0.23 3.32 2.20 -1.26 -4.55 114.94 118.99 1kgl s ASN 26 Ca 0.23 2.53 -0.07 0.00 -0.94 0.00 0.00 52.86 54.62 1kgl s ASN 26 Cb -0.16 -2.61 0.38 0.00 -2.00 0.00 0.00 41.25 36.86 1kgl s ASN 26 CO 0.11 -1.93 1.74 0.58 -2.94 0.00 0.00 177.10 174.66 1kgl h VAL 27 N 0.53 0.71 -0.02 3.54 2.07 -1.99 -1.68 116.25 119.40 1kgl h VAL 27 Ca -0.50 -0.15 0.02 0.00 0.82 0.00 0.00 66.70 66.89 1kgl h VAL 27 Cb 1.32 0.24 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 1kgl h VAL 27 CO 0.53 0.08 -0.11 0.00 0.02 0.00 0.00 177.57 178.09 1kgl h ALA 28 N 1.49 -0.11 -0.56 1.67 0.00 -1.99 -0.99 119.26 118.77 1kgl h ALA 28 Ca 0.37 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.27 1kgl h ALA 28 Cb 0.51 0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.47 1kgl h ALA 28 CO -0.36 -0.59 0.26 1.25 0.00 0.00 0.00 179.25 179.80 1kgl h LEU 29 N -0.18 0.71 0.11 0.00 5.85 -1.88 -1.15 115.31 118.77 1kgl h LEU 29 Ca 0.05 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 1kgl h LEU 29 Cb 0.24 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.09 1kgl h LEU 29 CO -0.12 0.61 -0.05 0.03 -0.34 0.00 0.00 178.44 178.57 1kgl h ARG 30 N 0.79 -0.14 -0.54 1.25 3.08 -1.22 -1.46 114.38 116.13 1kgl h ARG 30 Ca 0.20 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.26 1kgl h ARG 30 Cb 0.10 0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.15 1kgl h ARG 30 CO -0.02 -0.01 0.35 0.87 -1.07 0.00 0.00 179.97 180.09 1kgl h LYS 31 N -0.25 0.72 0.57 0.04 1.79 -1.13 -1.39 116.57 116.92 1kgl h LYS 31 Ca -0.02 -0.05 -0.03 0.00 -2.18 0.00 0.00 60.65 58.38 1kgl h LYS 31 Cb 0.20 -0.16 0.01 0.00 -1.58 0.00 0.00 32.23 30.70 1kgl h LYS 31 CO 0.03 0.49 -0.28 0.82 -1.08 0.00 0.00 179.45 179.42 1kgl h ILE 32 N 0.73 0.42 -0.51 1.86 2.04 -1.30 -2.79 117.51 117.96 1kgl h ILE 32 Ca 0.20 -0.08 -0.01 0.00 1.00 0.00 0.00 64.86 65.96 1kgl h ILE 32 Cb -0.07 0.46 -0.02 0.00 -0.74 0.00 0.00 36.82 36.44 1kgl h ILE 32 CO -0.04 0.01 0.27 0.00 0.00 0.00 0.00 178.15 178.39 1kgl h ALA 33 N -0.42 1.52 -0.07 1.87 0.00 -1.22 -2.16 119.26 118.78 1kgl h ALA 33 Ca -0.08 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.62 1kgl h ALA 33 Cb 0.61 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1kgl h ALA 33 CO 0.13 0.40 -0.52 -0.97 0.00 0.00 0.00 179.25 178.28 1kgl h ASN 34 N 0.70 0.20 1.32 0.00 -1.24 -1.35 -3.30 115.58 111.91 1kgl h ASN 34 Ca 0.18 -0.10 -0.07 0.00 0.71 0.00 0.00 56.30 57.01 1kgl h ASN 34 Cb 0.04 -0.06 -0.01 0.00 0.73 0.00 0.00 38.32 39.02 1kgl h ASN 34 CO -0.03 0.69 -0.34 -0.07 -1.29 0.00 0.00 177.43 176.39 1kgl h LEU 35 N 0.15 0.00-10.18 0.34 3.38 -1.18 -3.48 115.31 104.33 1kgl h LEU 35 Ca 0.00 0.00 -0.50 0.00 0.09 0.00 0.00 57.88 57.47 1kgl h LEU 35 Cb 0.97 0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.80 1kgl h LEU 35 CO 0.08 0.34 0.38 -0.76 0.09 0.00 0.00 178.44 178.57 1kgl s LEU 36 N -6.57 3.49 -0.67 1.67 1.43 -0.85 -5.05 118.68 112.13 1kgl s LEU 36 Ca 0.03 1.92 -0.16 0.00 -1.03 0.00 0.00 54.13 54.89 1kgl s LEU 36 Cb 0.08 -4.54 0.16 0.00 0.03 0.00 0.00 46.19 41.92 1kgl s LEU 36 CO 0.70 -1.33 0.65 -0.54 0.23 0.00 0.00 176.35 176.05 1kgl s LYS 37 N -3.99 3.25 0.35 1.70 -0.14 -1.26 -5.05 119.74 114.60 1kgl s LYS 37 Ca 0.66 -1.95 -0.26 0.00 -1.36 0.00 0.00 55.97 53.06 1kgl s LYS 37 Cb -0.18 -4.37 -0.09 0.00 -1.68 0.00 0.00 37.83 31.51 1kgl s LYS 37 CO 0.37 -1.36 1.07 -1.25 -0.76 0.00 0.00 175.35 173.43 1kgl s PRO 38 N 1.24 4.34 -0.25 -1.68 0.04 -1.26 -4.75 135.00 132.67 1kgl s PRO 38 Ca 0.11 1.63 -0.05 0.00 0.04 0.00 0.00 61.00 62.73 1kgl s PRO 38 Cb -0.21 -2.79 0.00 0.00 0.04 0.00 0.00 34.50 31.54 1kgl s PRO 38 CO -0.02 -0.01 0.00 -0.51 0.04 0.00 0.00 177.00 176.50 1kgl s ASP 39 N -1.29 4.63 -0.52 6.66 -0.00 0.40 -2.56 116.67 123.98 1kgl s ASP 39 Ca 0.53 -0.59 -0.25 0.00 -0.00 0.00 0.00 52.55 52.24 1kgl s ASP 39 Cb -0.26 -1.78 0.04 0.00 -0.00 0.00 0.00 42.92 40.92 1kgl s ASP 39 CO 0.33 -0.10 0.94 -0.54 -0.00 0.00 0.00 175.17 175.80 1kgl s LYS 40 N 1.46 3.39 -0.45 8.23 1.02 0.30 -0.79 119.74 132.91 1kgl s LYS 40 Ca 0.03 -0.12 -0.19 0.00 0.02 0.00 0.00 55.97 55.71 1kgl s LYS 40 Cb -0.16 -4.01 0.03 0.00 -0.52 0.00 0.00 37.83 33.17 1kgl s LYS 40 CO -0.01 -1.40 0.57 -2.00 -0.92 0.00 0.00 175.35 171.58 1kgl s GLU 41 N 3.89 3.17 -0.18 1.68 2.12 -0.35 -0.34 118.70 128.68 1kgl s GLU 41 Ca 0.33 -0.66 -0.06 0.00 0.36 0.00 0.00 54.97 54.94 1kgl s GLU 41 Cb -0.12 -4.00 -0.03 0.00 0.26 0.00 0.00 34.13 30.24 1kgl s GLU 41 CO 0.22 -1.02 0.02 0.42 -0.54 0.00 0.00 175.26 174.36 1kgl s ILE 42 N 2.53 4.29 -0.30 -3.70 1.01 0.06 -1.03 121.20 124.06 1kgl s ILE 42 Ca 0.17 -0.21 -0.00 0.00 0.00 0.00 0.00 60.65 60.61 1kgl s ILE 42 Cb -0.17 -2.93 0.06 0.00 0.01 0.00 0.00 42.46 39.43 1kgl s ILE 42 CO 0.15 0.45 -0.02 -0.69 0.00 0.00 0.00 174.94 174.83 1kgl s VAL 43 N 0.62 2.77 -0.41 2.92 1.01 -0.60 -1.52 120.40 125.19 1kgl s VAL 43 Ca 0.01 -1.51 -0.09 0.00 0.00 0.00 0.00 61.98 60.38 1kgl s VAL 43 Cb -0.14 -2.63 0.07 0.00 0.00 0.00 0.00 36.38 33.68 1kgl s VAL 43 CO 0.02 -0.13 0.25 -1.58 0.00 0.00 0.00 175.10 173.65 1kgl s GLN 44 N 1.20 2.61 -1.23 2.72 0.74 -1.26 -0.90 119.66 123.55 1kgl s GLN 44 Ca -0.05 -1.42 -0.11 0.00 0.05 0.00 0.00 55.36 53.83 1kgl s GLN 44 Cb -0.20 -3.75 0.18 0.00 1.10 0.00 0.00 33.01 30.34 1kgl s GLN 44 CO -0.02 -0.92 1.59 -3.47 -0.55 0.00 0.00 175.29 171.92 1kgl n ASP 45 N 4.91 5.26 0.00 6.67 2.03 0.66 -4.87 116.55 131.21 1kgl n ASP 45 Ca -0.10 -3.06 0.00 0.00 0.52 0.00 0.00 54.79 52.15 1kgl n ASP 45 Cb 0.43 -1.51 0.00 0.00 -0.72 0.00 0.00 41.12 39.33 1kgl n ASP 45 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kgl n GLY 46 N 3.35 0.80 0.08 0.27 0.00 -1.26 -1.81 105.19 106.62 1kgl n GLY 46 Ca 0.37 0.44 -0.06 0.00 0.00 0.00 0.00 46.02 46.77 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 -3.67 1.61 3.04 -1.93 -3.46 116.42 112.01 1kgl h ASP 47 Ca 0.00 0.00 -0.58 0.00 -3.24 0.00 0.00 57.03 53.21 1kgl h ASP 47 Cb 0.00 0.00 -0.08 0.00 -1.04 0.00 0.00 39.33 38.21 1kgl h ASP 47 CO 0.00 0.90 0.78 -2.28 -2.04 0.00 0.00 179.24 176.60 1kgl s HIS 48 N -2.73 2.88 -0.07 4.15 2.46 -0.75 -0.96 115.29 120.27 1kgl s HIS 48 Ca -0.00 0.61 0.03 0.00 0.47 0.00 0.00 55.06 56.16 1kgl s HIS 48 Cb 0.09 -4.20 0.01 0.00 -0.13 0.00 0.00 32.58 28.35 1kgl s HIS 48 CO 0.81 -1.17 -0.15 1.41 -2.47 0.00 0.00 174.74 173.18 1kgl s MET 49 N 4.11 1.93 -0.35 2.88 0.00 0.47 -0.25 119.30 128.09 1kgl s MET 49 Ca 0.43 -0.51 0.02 0.00 0.00 0.00 0.00 55.69 55.63 1kgl s MET 49 Cb -0.09 -1.57 0.10 0.00 0.00 0.00 0.00 34.83 33.27 1kgl s MET 49 CO 0.28 0.08 0.08 0.42 0.00 0.00 0.00 175.02 175.88 1kgl s ILE 50 N 0.53 2.58 -0.42 10.11 1.09 -0.07 -1.67 121.20 133.34 1kgl s ILE 50 Ca -0.14 -2.17 -0.20 0.00 -1.10 0.00 0.00 60.65 57.04 1kgl s ILE 50 Cb -0.16 -2.82 0.02 0.00 -1.06 0.00 0.00 42.46 38.45 1kgl s ILE 50 CO 0.04 -0.56 0.58 -0.63 -0.10 0.00 0.00 174.94 174.28 1kgl s ILE 51 N 1.00 4.91 -0.51 2.92 1.01 -0.14 -1.56 121.20 128.82 1kgl s ILE 51 Ca 0.08 0.04 -0.13 0.00 0.00 0.00 0.00 60.65 60.64 1kgl s ILE 51 Cb -0.20 -4.14 0.12 0.00 0.01 0.00 0.00 42.46 38.25 1kgl s ILE 51 CO -0.06 -0.52 0.43 -0.13 0.00 0.00 0.00 174.94 174.66 1kgl s ARG 52 N 2.62 2.76 -0.77 2.79 0.52 -0.20 -0.69 118.95 125.97 1kgl s ARG 52 Ca 0.20 -1.73 -0.24 0.00 -0.52 0.00 0.00 55.73 53.44 1kgl s ARG 52 Cb -0.15 -4.13 0.05 0.00 0.52 0.00 0.00 34.95 31.25 1kgl s ARG 52 CO 0.17 -1.26 1.19 0.99 0.02 0.00 0.00 175.30 176.41 1kgl s THR 53 N 1.49 4.01 -0.35 0.02 2.01 0.19 -1.21 115.64 121.81 1kgl s THR 53 Ca 0.04 -0.14 -0.10 0.00 0.31 0.00 0.00 61.69 61.80 1kgl s THR 53 Cb -0.28 -4.85 0.01 0.00 0.01 0.00 0.00 72.50 67.39 1kgl s THR 53 CO 0.01 -1.72 0.18 -0.76 -0.69 0.00 0.00 174.62 171.64 1kgl s LEU 54 N 4.89 4.44 0.08 4.42 1.43 0.03 -1.06 118.68 132.91 1kgl s LEU 54 Ca 0.32 -0.82 0.07 0.00 -1.03 0.00 0.00 54.13 52.67 1kgl s LEU 54 Cb -0.09 -2.00 -0.03 0.00 0.03 0.00 0.00 46.19 44.09 1kgl s LEU 54 CO 0.08 -0.30 -0.17 -0.55 0.23 0.00 0.00 176.35 175.63 1kgl s SER 55 N 1.56 2.09 0.52 2.29 0.15 -1.13 -0.46 113.70 118.73 1kgl s SER 55 Ca 0.03 -0.65 0.20 0.00 0.70 0.00 0.00 55.95 56.24 1kgl s SER 55 Cb -0.18 -0.09 1.37 0.00 -1.71 0.00 0.00 66.02 65.40 1kgl s SER 55 CO 0.06 -0.01 2.13 0.71 1.20 0.00 0.00 173.24 177.34 1kgl h THR 56 N 4.19 0.87 0.01 6.45 1.35 -1.98 -2.72 112.91 121.08 1kgl h THR 56 Ca -0.43 -0.20 -0.20 0.00 -0.55 0.00 0.00 66.41 65.02 1kgl h THR 56 Cb 1.19 1.11 0.02 0.00 -1.73 0.00 0.00 68.15 68.74 1kgl h THR 56 CO 0.40 0.05 -0.81 0.15 -0.25 0.00 0.00 175.52 175.07 1kgl h PHE 57 N 0.00 0.79 -2.27 4.73 3.57 -1.99 -3.48 116.94 118.29 1kgl h PHE 57 Ca -0.00 -0.44 -0.04 0.00 3.53 0.00 0.00 57.97 61.02 1kgl h PHE 57 Cb 0.11 -0.09 -0.23 0.00 2.79 0.00 0.00 35.95 38.53 1kgl h PHE 57 CO 0.00 1.27 -0.10 0.50 -2.23 0.00 0.00 178.31 177.75 1kgl s ARG 58 N -3.21 0.59 -0.22 1.11 3.52 -1.02 -5.16 118.95 114.56 1kgl s ARG 58 Ca -0.12 1.02 -0.05 0.00 -0.13 0.00 0.00 55.73 56.45 1kgl s ARG 58 Cb 0.05 0.11 -0.02 0.00 -1.56 0.00 0.00 34.95 33.53 1kgl s ARG 58 CO 0.87 -0.14 -0.00 -0.80 -0.81 0.00 0.00 175.30 174.41 1kgl s ASN 59 N 1.37 4.70 -0.27 -2.12 -0.87 -1.26 -2.82 114.94 113.66 1kgl s ASN 59 Ca -0.08 -0.27 0.03 0.00 -1.57 0.00 0.00 52.86 50.96 1kgl s ASN 59 Cb -0.06 -1.81 0.06 0.00 -0.02 0.00 0.00 41.25 39.42 1kgl s ASN 59 CO -0.15 0.02 -0.08 -0.47 -2.57 0.00 0.00 177.10 173.85 1kgl s TYR 60 N 1.28 3.32 -0.21 2.20 5.04 -0.22 -4.99 117.35 123.77 1kgl s TYR 60 Ca 0.04 -2.36 -0.11 0.00 -2.44 0.00 0.00 57.07 52.20 1kgl s TYR 60 Cb -0.15 -2.06 -0.05 0.00 0.35 0.00 0.00 41.96 40.05 1kgl s TYR 60 CO 0.01 -0.88 0.18 0.42 -1.34 0.00 0.00 175.55 173.94 1kgl s ILE 61 N 1.09 5.36 -0.39 3.14 1.09 -1.26 -0.64 121.20 129.60 1kgl s ILE 61 Ca -0.06 0.27 -0.07 0.00 -1.10 0.00 0.00 60.65 59.68 1kgl s ILE 61 Cb -0.20 -3.52 0.07 0.00 -1.06 0.00 0.00 42.46 37.75 1kgl s ILE 61 CO -0.05 0.38 0.20 -0.04 -0.10 0.00 0.00 174.94 175.33 1kgl s MET 62 N 0.73 2.52 -0.29 2.79 -1.94 0.13 -4.99 119.30 118.25 1kgl s MET 62 Ca 0.10 -1.42 -0.09 0.00 -1.71 0.00 0.00 55.69 52.57 1kgl s MET 62 Cb -0.13 -3.64 -0.01 0.00 2.01 0.00 0.00 34.83 33.06 1kgl s MET 62 CO 0.02 -0.88 0.13 0.34 -0.01 0.00 0.00 175.02 174.62 1kgl s ASP 63 N 1.85 5.43 0.06 3.03 -1.08 -1.26 -0.97 116.67 123.73 1kgl s ASP 63 Ca 0.02 -0.46 -0.18 0.00 -0.52 0.00 0.00 52.55 51.41 1kgl s ASP 63 Cb -0.22 -1.98 0.04 0.00 -1.46 0.00 0.00 42.92 39.30 1kgl s ASP 63 CO 0.01 -0.15 0.42 0.72 0.52 0.00 0.00 175.17 176.69 1kgl s PHE 64 N 1.61 -0.27 -0.21 -5.34 -0.12 -0.67 -5.03 117.98 107.95 1kgl s PHE 64 Ca 0.05 0.19 -0.10 0.00 -0.05 0.00 0.00 56.93 57.02 1kgl s PHE 64 Cb -0.17 0.24 -0.05 0.00 -0.63 0.00 0.00 43.02 42.42 1kgl s PHE 64 CO 0.05 -0.61 0.13 -0.65 -0.05 0.00 0.00 175.22 174.10 1kgl s GLN 65 N -2.74 4.14 -0.03 1.99 -0.21 -1.26 -0.39 119.66 121.15 1kgl s GLN 65 Ca -0.04 -0.24 -0.30 0.00 0.02 0.00 0.00 55.36 54.80 1kgl s GLN 65 Cb -0.00 -3.44 -0.06 0.00 1.00 0.00 0.00 33.01 30.51 1kgl s GLN 65 CO -0.04 0.22 1.56 0.08 -2.12 0.00 0.00 175.29 174.99 1kgl s VAL 66 N 0.58 3.60 0.00 1.09 1.01 -0.13 -1.97 120.40 124.57 1kgl s VAL 66 Ca 0.08 0.84 0.00 0.00 0.00 0.00 0.00 61.98 62.90 1kgl s VAL 66 Cb -0.12 -3.54 0.00 0.00 0.00 0.00 0.00 36.38 32.72 1kgl s VAL 66 CO 0.00 -0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.66 1kgl n GLY 67 N 3.95 2.20 3.81 4.51 0.00 0.29 -4.96 105.19 114.99 1kgl n GLY 67 Ca 0.16 -0.55 -0.38 0.00 0.00 0.00 0.00 46.02 45.25 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 4.20 -0.50 1.61 3.01 -0.83 -4.89 119.74 122.35 1kgl s LYS 68 Ca 0.00 0.74 -0.21 0.00 -1.01 0.00 0.00 55.97 55.49 1kgl s LYS 68 Cb 0.00 -3.22 0.04 0.00 -1.01 0.00 0.00 37.83 33.64 1kgl s LYS 68 CO 0.00 0.63 0.72 -2.00 0.51 0.00 0.00 175.35 175.21 1kgl s GLU 69 N -1.17 3.24 -0.11 1.68 2.12 -1.26 -4.06 118.70 119.15 1kgl s GLU 69 Ca 0.30 -0.53 0.00 0.00 0.36 0.00 0.00 54.97 55.10 1kgl s GLU 69 Cb -0.19 -4.03 -0.02 0.00 0.26 0.00 0.00 34.13 30.14 1kgl s GLU 69 CO 0.19 -1.22 -0.10 -0.59 -0.54 0.00 0.00 175.26 173.00 1kgl s PHE 70 N 3.07 2.85 -0.83 5.30 -0.71 -0.42 -4.81 117.98 122.43 1kgl s PHE 70 Ca 0.22 -0.36 -0.25 0.00 -1.04 0.00 0.00 56.93 55.50 1kgl s PHE 70 Cb -0.16 -1.80 -0.00 0.00 -1.21 0.00 0.00 43.02 39.85 1kgl s PHE 70 CO 0.16 0.00 1.69 -1.83 -1.34 0.00 0.00 175.22 173.91 1kgl s GLU 71 N -0.07 2.93 -0.16 1.99 1.03 -1.26 -0.57 118.70 122.59 1kgl s GLU 71 Ca -0.01 -0.26 -0.13 0.00 0.03 0.00 0.00 54.97 54.60 1kgl s GLU 71 Cb -0.14 -4.82 -0.05 0.00 -0.80 0.00 0.00 34.13 28.33 1kgl s GLU 71 CO 0.03 -2.73 0.27 -1.83 -1.33 0.00 0.00 175.26 169.68 1kgl s GLU 72 N 6.32 4.24 -0.13 -4.83 -1.05 0.08 -4.85 118.70 118.47 1kgl s GLU 72 Ca 0.58 0.06 -0.29 0.00 -0.15 0.00 0.00 54.97 55.17 1kgl s GLU 72 Cb -0.07 -3.42 -0.01 0.00 -0.44 0.00 0.00 34.13 30.19 1kgl s GLU 72 CO 0.05 0.26 0.99 0.34 0.95 0.00 0.00 175.26 177.85 1kgl s ASP 73 N 0.43 7.19 -1.36 0.83 -1.08 -1.26 -1.03 116.67 120.38 1kgl s ASP 73 Ca 0.16 1.46 -0.14 0.00 -0.52 0.00 0.00 52.55 53.51 1kgl s ASP 73 Cb -0.13 -2.54 -0.02 0.00 -1.46 0.00 0.00 42.92 38.77 1kgl s ASP 73 CO 0.03 -0.48 2.31 0.18 0.52 0.00 0.00 175.17 177.73 1kgl n LEU 74 N 5.26 6.72 -4.69 -1.34 4.77 -0.22 -4.95 117.00 122.55 1kgl n LEU 74 Ca 0.09 -3.94 -0.42 0.00 -0.03 0.00 0.00 56.01 51.71 1kgl n LEU 74 Cb 0.48 -1.53 -0.03 0.00 -2.33 0.00 0.00 43.42 40.01 1kgl n LEU 74 CO 0.52 1.04 0.93 -0.89 -1.33 0.00 0.00 177.39 177.66 1kgl s THR 75 N 3.29 4.26 0.00 -5.08 2.01 -1.26 -1.49 115.64 117.37 1kgl s THR 75 Ca 0.52 1.59 0.00 0.00 0.31 0.00 0.00 61.69 64.11 1kgl s THR 75 Cb 0.15 -4.02 0.00 0.00 0.01 0.00 0.00 72.50 68.63 1kgl s THR 75 CO -0.05 0.02 0.00 0.61 -0.69 0.00 0.00 174.62 174.51 1kgl n GLY 76 N 3.32 2.18 0.02 4.40 0.00 -1.26 -4.91 105.19 108.94 1kgl n GLY 76 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.00 0.00 -0.62 -0.61 5.41 -1.06 -4.95 119.36 115.54 1kgl n ILE 77 Ca 0.00 0.23 0.00 0.00 1.00 0.00 0.00 62.75 63.98 1kgl n ILE 77 Cb 0.00 -1.22 0.00 0.00 -0.71 0.00 0.00 39.64 37.71 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 -1.96 0.67 -3.94 4.38 5.75 -1.16 -4.93 116.55 115.36 1kgl n ASP 78 Ca 0.00 -1.29 -0.42 0.00 -0.01 0.00 0.00 54.79 53.08 1kgl n ASP 78 Cb 0.00 0.00 0.03 0.00 -1.03 0.00 0.00 41.12 40.12 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1kgl n ASP 79 N -0.14 -4.57 -4.46 -1.12 2.03 -0.56 -5.03 116.55 102.70 1kgl n ASP 79 Ca 0.00 -1.20 -0.32 0.00 0.52 0.00 0.00 54.79 53.79 1kgl n ASP 79 Cb 0.34 -2.28 -0.13 0.00 -0.72 0.00 0.00 41.12 38.33 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 -6.93 2.35 -0.34 -0.67 0.52 -1.26 -4.90 118.95 107.72 1kgl s ARG 80 Ca 0.49 -0.80 -0.20 0.00 -0.52 0.00 0.00 55.73 54.71 1kgl s ARG 80 Cb -0.24 -2.29 -0.00 0.00 0.52 0.00 0.00 34.95 32.94 1kgl s ARG 80 CO 0.93 0.59 0.60 0.15 0.02 0.00 0.00 175.30 177.60 1kgl s LYS 81 N -0.93 3.73 -0.06 3.54 1.02 -1.26 -1.06 119.74 124.72 1kgl s LYS 81 Ca 0.12 0.06 0.06 0.00 0.02 0.00 0.00 55.97 56.24 1kgl s LYS 81 Cb -0.11 -3.79 -0.01 0.00 -0.52 0.00 0.00 37.83 33.41 1kgl s LYS 81 CO 0.02 -0.66 -0.24 0.00 -0.92 0.00 0.00 175.35 173.54 1kgl s MET 83 N -0.14 3.01 -0.29 0.00 -1.94 0.21 -0.74 119.30 119.40 1kgl s MET 83 Ca -0.04 0.02 -0.11 0.00 -1.71 0.00 0.00 55.69 53.86 1kgl s MET 83 Cb -0.14 -4.27 -0.04 0.00 2.01 0.00 0.00 34.83 32.39 1kgl s MET 83 CO 0.04 -2.35 0.17 0.99 -0.01 0.00 0.00 175.02 173.86 1kgl s THR 84 N 6.84 5.06 -0.23 2.05 2.01 0.27 -1.59 115.64 130.05 1kgl s THR 84 Ca 0.46 -0.02 -0.13 0.00 0.31 0.00 0.00 61.69 62.31 1kgl s THR 84 Cb -0.09 -3.46 -0.04 0.00 0.01 0.00 0.00 72.50 68.92 1kgl s THR 84 CO 0.16 0.20 0.27 -0.89 -0.69 0.00 0.00 174.62 173.67 1kgl s THR 85 N 1.71 5.28 -0.15 -0.82 2.01 -1.00 -1.30 115.64 121.37 1kgl s THR 85 Ca 0.06 0.40 -0.05 0.00 0.31 0.00 0.00 61.69 62.41 1kgl s THR 85 Cb -0.16 -3.60 -0.04 0.00 0.01 0.00 0.00 72.50 68.71 1kgl s THR 85 CO 0.09 0.29 0.03 -0.69 -0.69 0.00 0.00 174.62 173.65 1kgl s VAL 86 N 1.31 4.51 0.03 3.82 1.01 -1.26 -1.79 120.40 128.04 1kgl s VAL 86 Ca 0.12 -0.14 -0.16 0.00 0.00 0.00 0.00 61.98 61.80 1kgl s VAL 86 Cb -0.14 -2.99 0.03 0.00 0.00 0.00 0.00 36.38 33.27 1kgl s VAL 86 CO 0.07 0.51 0.35 -0.44 0.00 0.00 0.00 175.10 175.58 1kgl s SER 87 N 0.01 -0.20 -0.30 3.32 0.01 0.34 -0.54 113.70 116.34 1kgl s SER 87 Ca 0.04 -0.05 -0.25 0.00 1.31 0.00 0.00 55.95 57.01 1kgl s SER 87 Cb -0.13 0.37 0.00 0.00 0.21 0.00 0.00 66.02 66.48 1kgl s SER 87 CO 0.01 -0.59 0.85 0.26 0.41 0.00 0.00 173.24 174.19 1kgl s TRP 88 N -2.21 3.22 -1.12 2.43 0.52 -1.26 -0.55 118.94 119.96 1kgl s TRP 88 Ca -0.07 0.95 -0.09 0.00 0.02 0.00 0.00 56.10 56.91 1kgl s TRP 88 Cb -0.02 -3.28 0.27 0.00 -1.15 0.00 0.00 33.47 29.30 1kgl s TRP 88 CO -0.01 -0.57 1.19 -3.47 0.02 0.00 0.00 176.95 174.11 1kgl n ASP 89 N 6.29 5.59 0.00 2.95 2.03 0.43 -4.97 116.55 128.88 1kgl n ASP 89 Ca 0.06 -3.07 0.00 0.00 0.52 0.00 0.00 54.79 52.30 1kgl n ASP 89 Cb 0.48 -1.38 0.00 0.00 -0.72 0.00 0.00 41.12 39.49 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 2.65 3.66 0.00 0.27 0.00 -1.26 -2.22 105.19 108.29 1kgl n GLY 90 Ca 0.25 -0.05 0.12 0.00 0.00 0.00 0.00 46.02 46.34 1kgl n GLY 90 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1kgl n ASP 91 N 8.41 0.00 -4.71 1.61 8.00 -1.22 -3.96 116.55 124.67 1kgl n ASP 91 Ca 0.00 0.28 -0.36 0.00 0.71 0.00 0.00 54.79 55.42 1kgl n ASP 91 Cb 0.00 -0.42 -0.08 0.00 -0.02 0.00 0.00 41.12 40.60 1kgl n ASP 91 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1kgl s LYS 92 N -2.83 4.19 -0.50 -1.24 1.02 -0.94 -4.53 119.74 114.91 1kgl s LYS 92 Ca 0.16 -0.09 -0.22 0.00 0.02 0.00 0.00 55.97 55.84 1kgl s LYS 92 Cb 0.16 -3.45 0.04 0.00 -0.52 0.00 0.00 37.83 34.06 1kgl s LYS 92 CO 0.41 0.21 0.79 -1.17 -0.92 0.00 0.00 175.35 174.67 1kgl s LEU 93 N 0.60 4.39 0.08 3.17 2.96 -0.05 -0.43 118.68 129.41 1kgl s LEU 93 Ca 0.12 -0.42 -0.17 0.00 -0.22 0.00 0.00 54.13 53.44 1kgl s LEU 93 Cb -0.12 -2.76 -0.07 0.00 0.50 0.00 0.00 46.19 43.74 1kgl s LEU 93 CO 0.02 -1.01 0.54 -1.10 -1.32 0.00 0.00 176.35 173.48 1kgl s GLN 94 N 3.33 4.10 -0.07 1.98 -1.52 0.29 -1.80 119.66 125.98 1kgl s GLN 94 Ca 0.26 0.63 0.00 0.00 -1.95 0.00 0.00 55.36 54.30 1kgl s GLN 94 Cb -0.14 -3.15 0.02 0.00 -0.22 0.00 0.00 33.01 29.52 1kgl s GLN 94 CO 0.18 0.60 -0.05 0.00 -0.25 0.00 0.00 175.29 175.78 1kgl s VAL 96 N 1.29 3.17 -0.48 0.00 0.11 -0.74 -1.59 120.40 122.17 1kgl s VAL 96 Ca -0.05 -0.57 -0.12 0.00 -2.93 0.00 0.00 61.98 58.31 1kgl s VAL 96 Cb -0.14 -2.42 0.10 0.00 -1.53 0.00 0.00 36.38 32.40 1kgl s VAL 96 CO -0.02 0.45 0.38 -1.10 -3.33 0.00 0.00 175.10 171.48 1kgl s GLN 97 N 1.27 2.74 -0.21 1.54 -0.21 0.18 -2.37 119.66 122.60 1kgl s GLN 97 Ca 0.03 -1.60 -0.15 0.00 0.02 0.00 0.00 55.36 53.66 1kgl s GLN 97 Cb -0.14 -4.03 -0.04 0.00 1.00 0.00 0.00 33.01 29.79 1kgl s GLN 97 CO -0.03 -1.14 0.36 0.15 -2.12 0.00 0.00 175.29 172.50 1kgl s LYS 98 N 1.49 4.15 0.00 2.91 1.02 -0.62 -4.36 119.74 124.33 1kgl s LYS 98 Ca 0.04 0.12 0.00 0.00 0.02 0.00 0.00 55.97 56.15 1kgl s LYS 98 Cb -0.26 -3.54 0.00 0.00 -0.52 0.00 0.00 37.83 33.51 1kgl s LYS 98 CO 0.02 -0.03 0.00 0.41 -0.92 0.00 0.00 175.35 174.83 1kgl n GLY 99 N 4.02 -0.27 0.26 -3.33 0.00 -1.26 -0.62 105.19 103.99 1kgl n GLY 99 Ca -0.09 0.55 -0.05 0.00 0.00 0.00 0.00 46.02 46.43 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 0.66 -5.90 1.61 5.08 -1.93 -3.47 114.58 110.63 1kgl h GLU 100 Ca 0.00 -0.22 -0.57 0.00 -1.00 0.00 0.00 59.36 57.57 1kgl h GLU 100 Cb 0.00 -0.05 -0.07 0.00 0.50 0.00 0.00 28.75 29.13 1kgl h GLU 100 CO 0.00 0.78 -0.04 0.15 -1.00 0.00 0.00 179.01 178.90 1kgl s LYS 101 N -4.71 4.37 -0.29 2.33 -0.14 -1.26 -5.04 119.74 115.00 1kgl s LYS 101 Ca -0.08 0.64 -0.28 0.00 -1.36 0.00 0.00 55.97 54.89 1kgl s LYS 101 Cb 0.14 -3.42 0.01 0.00 -1.68 0.00 0.00 37.83 32.88 1kgl s LYS 101 CO 0.81 0.16 1.00 -1.21 -0.76 0.00 0.00 175.35 175.35 1kgl s GLU 102 N 0.54 4.11 -1.27 1.68 0.41 -1.26 -3.97 118.70 118.95 1kgl s GLU 102 Ca 0.31 1.07 -0.03 0.00 -0.41 0.00 0.00 54.97 55.91 1kgl s GLU 102 Cb -0.16 -3.70 0.01 0.00 -1.78 0.00 0.00 34.13 28.49 1kgl s GLU 102 CO 0.14 -0.76 1.02 0.41 -0.49 0.00 0.00 175.26 175.58 1kgl n GLY 103 N 3.76 -0.41 3.80 -1.39 0.00 -1.26 -1.66 105.19 108.03 1kgl n GLY 103 Ca 0.10 0.15 -0.38 0.00 0.00 0.00 0.00 46.02 45.89 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 -5.73 4.05 0.00 1.61 3.52 -1.25 -4.05 118.95 117.10 1kgl s ARG 104 Ca 0.18 0.41 0.00 0.00 -0.13 0.00 0.00 55.73 56.19 1kgl s ARG 104 Cb -0.08 -3.29 0.00 0.00 -1.56 0.00 0.00 34.95 30.02 1kgl s ARG 104 CO 0.74 0.53 0.00 0.41 -0.81 0.00 0.00 175.30 176.17 1kgl n GLY 105 N 2.27 -1.24 3.35 8.12 0.00 -0.62 -0.64 105.19 116.43 1kgl n GLY 105 Ca -0.12 -0.84 -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 -2.89 -0.34 -0.11 1.61 1.48 -0.62 -0.80 118.94 117.28 1kgl s TRP 106 Ca 0.00 0.44 0.02 0.00 -1.06 0.00 0.00 56.10 55.49 1kgl s TRP 106 Cb 0.00 0.25 0.02 0.00 -1.16 0.00 0.00 33.47 32.57 1kgl s TRP 106 CO 0.00 -0.55 -0.15 0.99 -4.06 0.00 0.00 176.95 173.19 1kgl s THR 107 N -1.97 1.46 -0.02 0.66 2.01 -0.27 -0.62 115.64 116.89 1kgl s THR 107 Ca -0.08 -0.62 0.05 0.00 0.31 0.00 0.00 61.69 61.35 1kgl s THR 107 Cb -0.02 -1.34 -0.01 0.00 0.01 0.00 0.00 72.50 71.14 1kgl s THR 107 CO 0.02 0.43 -0.17 0.00 -0.69 0.00 0.00 174.62 174.21 1kgl s GLN 108 N 1.03 1.46 0.17 4.92 -2.07 -0.74 -0.88 119.66 123.54 1kgl s GLN 108 Ca -0.06 -0.61 -0.13 0.00 -1.82 0.00 0.00 55.36 52.73 1kgl s GLN 108 Cb -0.15 -1.38 0.01 0.00 -1.09 0.00 0.00 33.01 30.40 1kgl s GLN 108 CO -0.02 0.35 0.40 1.67 -1.32 0.00 0.00 175.29 176.37 1kgl s TRP 109 N -0.33 0.09 -0.09 9.60 -2.14 -0.60 -0.87 118.94 124.61 1kgl s TRP 109 Ca 0.05 -0.44 -0.03 0.00 2.66 0.00 0.00 56.10 58.33 1kgl s TRP 109 Cb -0.07 0.18 -0.04 0.00 -3.10 0.00 0.00 33.47 30.44 1kgl s TRP 109 CO -0.00 -0.80 0.05 0.42 -2.66 0.00 0.00 176.95 173.96 1kgl s ILE 110 N -3.90 4.73 -0.42 0.66 1.01 -1.26 -0.68 121.20 121.33 1kgl s ILE 110 Ca 0.11 -0.11 0.03 0.00 0.00 0.00 0.00 60.65 60.68 1kgl s ILE 110 Cb 0.01 -3.03 0.16 0.00 0.01 0.00 0.00 42.46 39.61 1kgl s ILE 110 CO -0.03 0.59 0.30 -1.61 0.00 0.00 0.00 174.94 174.19 1kgl s GLU 111 N -1.00 0.97 6.23 2.79 0.41 0.66 -4.98 118.70 123.79 1kgl s GLU 111 Ca 0.15 -1.97 0.00 0.00 -0.41 0.00 0.00 54.97 52.73 1kgl s GLU 111 Cb -0.12 -1.65 0.00 0.00 -1.78 0.00 0.00 34.13 30.59 1kgl s GLU 111 CO 0.04 -1.30 0.00 0.41 -0.49 0.00 0.00 175.26 173.91 1kgl n GLY 112 N 3.20 1.72 0.82 -1.39 0.00 -1.26 -1.84 105.19 106.44 1kgl n GLY 112 Ca 0.21 -0.07 0.10 0.00 0.00 0.00 0.00 46.02 46.26 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 10.50 2.41 -4.53 1.61 5.68 -1.26 -4.99 116.55 125.96 1kgl n ASP 113 Ca 0.00 -1.89 -0.35 0.00 -0.50 0.00 0.00 54.79 52.05 1kgl n ASP 113 Cb 0.00 -0.23 -0.11 0.00 -1.14 0.00 0.00 41.12 39.64 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 -1.55 3.77 -0.26 0.11 2.02 -0.76 -0.53 118.70 121.50 1kgl s GLU 114 Ca 0.33 -0.45 -0.24 0.00 0.02 0.00 0.00 54.97 54.63 1kgl s GLU 114 Cb 0.18 -3.11 -0.00 0.00 0.10 0.00 0.00 34.13 31.30 1kgl s GLU 114 CO 0.25 0.15 0.81 -1.17 0.02 0.00 0.00 175.26 175.32 1kgl s LEU 115 N 0.65 4.07 -0.23 1.80 2.96 0.11 -0.24 118.68 127.80 1kgl s LEU 115 Ca 0.01 0.91 -0.07 0.00 -0.22 0.00 0.00 54.13 54.76 1kgl s LEU 115 Cb -0.14 -3.14 -0.03 0.00 0.50 0.00 0.00 46.19 43.38 1kgl s LEU 115 CO 0.02 -0.54 0.07 -1.00 -1.32 0.00 0.00 176.35 173.58 1kgl s HIS 116 N 2.87 3.12 -0.12 5.38 3.76 0.15 -0.89 115.29 129.56 1kgl s HIS 116 Ca 0.34 -0.29 0.03 0.00 -0.15 0.00 0.00 55.06 54.99 1kgl s HIS 116 Cb -0.15 -2.20 0.01 0.00 1.11 0.00 0.00 32.58 31.35 1kgl s HIS 116 CO 0.09 -0.23 -0.20 -1.17 -0.85 0.00 0.00 174.74 172.38 1kgl s LEU 117 N 1.30 1.97 -0.23 0.89 2.96 -0.22 -1.55 118.68 123.81 1kgl s LEU 117 Ca 0.05 -0.53 -0.07 0.00 -0.22 0.00 0.00 54.13 53.36 1kgl s LEU 117 Cb -0.15 -1.31 -0.03 0.00 0.50 0.00 0.00 46.19 45.20 1kgl s LEU 117 CO 0.04 0.07 0.06 -1.61 -1.32 0.00 0.00 176.35 173.59 1kgl s GLU 118 N 0.77 3.72 -0.15 1.98 2.02 -0.06 -0.86 118.70 126.11 1kgl s GLU 118 Ca -0.10 -0.46 -0.03 0.00 0.02 0.00 0.00 54.97 54.41 1kgl s GLU 118 Cb -0.16 -3.26 -0.02 0.00 0.10 0.00 0.00 34.13 30.79 1kgl s GLU 118 CO 0.01 -0.05 -0.06 -1.64 0.02 0.00 0.00 175.26 173.54 1kgl s MET 119 N 1.23 3.61 0.04 1.61 -1.94 0.19 -1.12 119.30 122.92 1kgl s MET 119 Ca 0.04 -0.55 0.07 0.00 -1.71 0.00 0.00 55.69 53.54 1kgl s MET 119 Cb -0.14 -2.86 -0.02 0.00 2.01 0.00 0.00 34.83 33.81 1kgl s MET 119 CO 0.03 0.23 -0.19 1.03 -0.01 0.00 0.00 175.02 176.11 1kgl s ARG 120 N 0.38 1.32 -0.29 2.03 0.52 0.02 -0.62 118.95 122.31 1kgl s ARG 120 Ca -0.05 -0.88 -0.15 0.00 -0.52 0.00 0.00 55.73 54.12 1kgl s ARG 120 Cb -0.15 -1.40 0.12 0.00 0.52 0.00 0.00 34.95 34.04 1kgl s ARG 120 CO 0.03 0.36 0.82 0.00 0.02 0.00 0.00 175.30 176.53 1kgl s ALA 121 N -0.77 -2.13 -1.36 2.13 0.00 -1.20 -1.58 121.76 116.84 1kgl s ALA 121 Ca 0.06 2.30 -0.00 0.00 0.00 0.00 0.00 51.96 54.32 1kgl s ALA 121 Cb -0.08 -1.64 0.00 0.00 0.00 0.00 0.00 23.12 21.40 1kgl s ALA 121 CO 0.01 -0.50 0.57 0.39 0.00 0.00 0.00 175.76 176.23 1kgl n GLU 122 N 4.31 -4.12 0.00 0.00 -0.58 -0.67 -2.68 120.64 116.91 1kgl n GLU 122 Ca -0.17 0.51 0.00 0.00 -0.42 0.00 0.00 57.16 57.08 1kgl n GLU 122 Cb 0.57 -4.87 0.00 0.00 -0.57 0.00 0.00 31.44 26.57 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 -1.77 1.77 3.69 0.62 0.00 -1.25 -5.02 105.19 103.22 1kgl n GLY 123 Ca -0.30 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.40 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 2.09 -0.10 1.61 1.01 -1.09 -5.05 120.40 118.87 1kgl s VAL 124 Ca 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 61.98 62.01 1kgl s VAL 124 Cb 0.00 -2.29 0.02 0.00 0.00 0.00 0.00 36.38 34.11 1kgl s VAL 124 CO 0.00 -0.03 -0.08 -0.89 0.00 0.00 0.00 175.10 174.10 1kgl s THR 125 N -2.36 0.99 -0.15 3.92 2.01 -1.26 -3.22 115.64 115.56 1kgl s THR 125 Ca 0.70 -0.29 -0.12 0.00 0.31 0.00 0.00 61.69 62.29 1kgl s THR 125 Cb -0.26 -1.00 -0.05 0.00 0.01 0.00 0.00 72.50 71.21 1kgl s THR 125 CO 0.53 0.35 0.25 0.00 -0.69 0.00 0.00 174.62 175.07 1kgl s LYS 127 N 0.20 3.29 -0.03 0.00 1.02 -0.06 -0.63 119.74 123.52 1kgl s LYS 127 Ca 0.15 -0.67 0.08 0.00 0.02 0.00 0.00 55.97 55.54 1kgl s LYS 127 Cb -0.13 -2.91 -0.02 0.00 -0.52 0.00 0.00 37.83 34.26 1kgl s LYS 127 CO 0.03 -0.20 -0.26 -0.65 -0.92 0.00 0.00 175.35 173.36 1kgl s GLN 128 N 1.44 2.16 -0.11 1.68 -0.21 -0.04 -0.85 119.66 123.72 1kgl s GLN 128 Ca 0.06 -0.92 0.03 0.00 0.02 0.00 0.00 55.36 54.54 1kgl s GLN 128 Cb -0.14 -2.04 -0.00 0.00 1.00 0.00 0.00 33.01 31.82 1kgl s GLN 128 CO -0.06 0.53 -0.20 0.08 -2.12 0.00 0.00 175.29 173.52 1kgl s VAL 129 N -0.53 2.39 0.01 1.09 1.01 -0.69 -1.06 120.40 122.62 1kgl s VAL 129 Ca 0.08 -0.90 0.05 0.00 0.00 0.00 0.00 61.98 61.21 1kgl s VAL 129 Cb -0.11 -1.95 -0.02 0.00 0.00 0.00 0.00 36.38 34.31 1kgl s VAL 129 CO -0.00 0.55 -0.16 -0.36 0.00 0.00 0.00 175.10 175.13 1kgl s PHE 130 N 0.36 1.40 -0.11 5.22 0.40 -0.07 -0.22 117.98 124.97 1kgl s PHE 130 Ca -0.16 -0.30 0.00 0.00 -0.60 0.00 0.00 56.93 55.87 1kgl s PHE 130 Cb -0.17 -0.87 -0.02 0.00 0.51 0.00 0.00 43.02 42.46 1kgl s PHE 130 CO 0.08 0.01 -0.11 0.21 0.70 0.00 0.00 175.22 176.11 1kgl s LYS 131 N -0.70 3.18 -0.02 0.44 2.20 0.65 0.04 119.74 125.53 1kgl s LYS 131 Ca 0.05 -0.63 -0.30 0.00 -0.36 0.00 0.00 55.97 54.72 1kgl s LYS 131 Cb -0.07 -2.63 -0.06 0.00 -1.51 0.00 0.00 37.83 33.56 1kgl s LYS 131 CO 0.00 0.37 1.56 0.21 -0.36 0.00 0.00 175.35 177.13 1kgl s LYS 132 N -0.03 4.22 -0.03 4.03 2.20 0.31 -0.92 119.74 129.52 1kgl s LYS 132 Ca -0.02 2.13 0.01 0.00 -0.36 0.00 0.00 55.97 57.74 1kgl s LYS 132 Cb -0.14 -3.77 -0.03 0.00 -1.51 0.00 0.00 37.83 32.39 1kgl s LYS 132 CO 0.04 -0.74 -0.01 1.33 -0.36 0.00 0.00 175.35 175.61 1kgl n VAL 133 N 5.07 0.20 -1.46 4.02 0.24 -0.21 -4.98 118.33 121.21 1kgl n VAL 133 Ca 0.16 -0.10 0.00 0.00 -2.04 0.00 0.00 64.34 62.36 1kgl n VAL 133 Cb 0.43 -0.79 0.00 0.00 -1.47 0.00 0.00 33.84 32.00 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26