#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 4.59 0.46 0.03 0.04 -1.26 -4.52 135.00 134.33 1kgl s PRO 1 Ca 0.00 1.61 -0.21 0.00 0.04 0.00 0.00 61.00 62.44 1kgl s PRO 1 Cb 0.00 -3.34 -0.09 0.00 0.04 0.00 0.00 34.50 31.11 1kgl s PRO 1 CO 0.00 0.03 1.05 0.14 0.04 0.00 0.00 177.00 178.26 1kgl s VAL 2 N 0.25 3.74 -0.54 -0.36 -7.23 -0.97 -5.01 120.40 110.28 1kgl s VAL 2 Ca 0.51 1.17 -0.24 0.00 -1.81 0.00 0.00 61.98 61.60 1kgl s VAL 2 Cb -0.27 -3.52 0.04 0.00 0.56 0.00 0.00 36.38 33.20 1kgl s VAL 2 CO 0.31 -0.16 0.94 -0.62 -0.31 0.00 0.00 175.10 175.27 1kgl s ASP 3 N -1.83 6.36 0.00 4.85 2.15 -1.26 -4.95 116.67 121.99 1kgl s ASP 3 Ca 0.64 -0.30 0.12 0.00 0.43 0.00 0.00 52.55 53.45 1kgl s ASP 3 Cb -0.18 -2.44 0.70 0.00 -0.30 0.00 0.00 42.92 40.69 1kgl s ASP 3 CO 0.23 -1.21 1.45 0.49 -0.17 0.00 0.00 175.17 175.96 1kgl n PHE 4 N 7.44 0.02 -1.60 -5.34 3.72 -1.26 -4.96 117.46 115.48 1kgl n PHE 4 Ca 0.02 -0.01 -0.43 0.00 -0.05 0.00 0.00 57.45 56.98 1kgl n PHE 4 Cb 0.48 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.98 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 -0.61 3.37 0.00 4.37 3.02 -1.26 -4.56 115.26 119.58 1kgl n ASN 5 Ca 0.09 0.35 0.00 0.00 -0.03 0.00 0.00 54.58 54.99 1kgl n ASN 5 Cb 0.06 -1.53 0.00 0.00 -0.61 0.00 0.00 39.78 37.70 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 5.57 -0.56 3.27 7.41 0.00 -0.82 -5.01 105.19 115.04 1kgl n GLY 6 Ca 0.29 -1.32 -0.38 0.00 0.00 0.00 0.00 46.02 44.61 1kgl n GLY 6 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1kgl s TYR 7 N -1.98 3.26 -0.32 1.61 6.14 -0.00 -0.83 117.35 125.23 1kgl s TYR 7 Ca 0.00 -1.45 -0.04 0.00 0.64 0.00 0.00 57.07 56.22 1kgl s TYR 7 Cb 0.00 -2.30 0.04 0.00 0.42 0.00 0.00 41.96 40.12 1kgl s TYR 7 CO 0.00 -0.74 0.04 -1.58 0.64 0.00 0.00 175.55 173.92 1kgl s TRP 8 N 1.40 3.26 0.08 4.97 0.52 0.69 -1.11 118.94 128.75 1kgl s TRP 8 Ca -0.02 -1.67 -0.23 0.00 0.02 0.00 0.00 56.10 54.21 1kgl s TRP 8 Cb -0.20 -2.18 -0.07 0.00 -1.15 0.00 0.00 33.47 29.88 1kgl s TRP 8 CO 0.03 -0.77 0.68 -1.59 0.02 0.00 0.00 176.95 175.32 1kgl s LYS 9 N 1.32 4.40 -0.10 4.98 -2.85 -0.38 -0.61 119.74 126.50 1kgl s LYS 9 Ca -0.04 0.94 -0.30 0.00 -1.00 0.00 0.00 55.97 55.58 1kgl s LYS 9 Cb -0.20 -3.30 -0.03 0.00 -2.06 0.00 0.00 37.83 32.25 1kgl s LYS 9 CO 0.01 0.48 1.29 1.41 0.10 0.00 0.00 175.35 178.64 1kgl s MET 10 N -0.69 4.27 -0.14 1.78 -2.45 -0.99 -0.34 119.30 120.74 1kgl s MET 10 Ca 0.34 1.74 -0.18 0.00 -1.25 0.00 0.00 55.69 56.34 1kgl s MET 10 Cb -0.21 -3.69 -0.16 0.00 1.25 0.00 0.00 34.83 32.03 1kgl s MET 10 CO 0.22 -0.62 0.39 -0.07 1.05 0.00 0.00 175.02 175.99 1kgl h LEU 11 N 9.08 0.00 -8.53 4.11 3.38 -0.81 -3.47 115.31 119.07 1kgl h LEU 11 Ca -0.31 -0.56 -0.38 0.00 0.09 0.00 0.00 57.88 56.72 1kgl h LEU 11 Cb 1.14 0.00 -0.18 0.00 0.09 0.00 0.00 40.66 41.71 1kgl h LEU 11 CO 0.93 0.90 -0.75 -0.94 0.09 0.00 0.00 178.44 178.67 1kgl s SER 12 N -6.07 1.76 -0.19 -0.43 1.04 -1.21 -4.98 113.70 103.62 1kgl s SER 12 Ca -0.14 -0.80 -0.04 0.00 0.48 0.00 0.00 55.95 55.45 1kgl s SER 12 Cb -0.00 -0.04 0.06 0.00 0.10 0.00 0.00 66.02 66.14 1kgl s SER 12 CO 0.43 -0.19 0.06 0.21 0.98 0.00 0.00 173.24 174.74 1kgl s ASN 13 N -2.42 2.72 -0.08 7.02 3.84 -1.26 -3.22 114.94 121.54 1kgl s ASN 13 Ca 0.07 -0.77 -0.06 0.00 0.21 0.00 0.00 52.86 52.31 1kgl s ASN 13 Cb -0.04 -0.45 -0.02 0.00 -0.55 0.00 0.00 41.25 40.19 1kgl s ASN 13 CO 0.02 -0.33 -0.12 1.21 -2.79 0.00 0.00 177.10 175.09 1kgl n GLU 14 N 5.15 0.25 -2.37 0.43 2.13 -0.74 -4.77 120.64 120.71 1kgl n GLU 14 Ca -0.08 0.31 -0.20 0.00 0.66 0.00 0.00 57.16 57.85 1kgl n GLU 14 Cb 0.48 -1.16 0.02 0.00 0.27 0.00 0.00 31.44 31.04 1kgl n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1kgl n ASN 15 N -3.49 4.01 -0.02 4.31 5.15 -1.26 -4.89 115.26 119.06 1kgl n ASN 15 Ca -0.05 -3.40 -0.14 0.00 -0.60 0.00 0.00 54.58 50.39 1kgl n ASN 15 Cb 0.18 -0.43 -0.03 0.00 -0.53 0.00 0.00 39.78 38.98 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 2.48 0.94 -0.79 1.20 3.57 -1.90 -2.25 116.94 120.19 1kgl h PHE 16 Ca 0.22 -0.38 -0.00 0.00 3.53 0.00 0.00 57.97 61.34 1kgl h PHE 16 Cb 1.23 -0.16 -0.04 0.00 2.79 0.00 0.00 35.95 39.77 1kgl h PHE 16 CO 0.75 1.19 0.48 0.93 -2.23 0.00 0.00 178.31 179.43 1kgl h GLU 17 N 0.52 1.07 -0.30 1.11 5.08 -1.90 -0.81 114.58 119.35 1kgl h GLU 17 Ca -0.02 -0.09 -0.19 0.00 -1.00 0.00 0.00 59.36 58.06 1kgl h GLU 17 Cb 1.27 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1kgl h GLU 17 CO 0.14 0.75 -0.54 1.49 -1.00 0.00 0.00 179.01 179.85 1kgl h GLU 18 N 1.08 0.89 -0.52 2.33 4.81 -1.96 -1.56 114.58 119.66 1kgl h GLU 18 Ca 0.28 -0.56 0.09 0.00 -0.13 0.00 0.00 59.36 59.05 1kgl h GLU 18 Cb -0.05 0.06 -0.07 0.00 0.63 0.00 0.00 28.75 29.32 1kgl h GLU 18 CO -0.05 1.20 0.11 -0.92 -0.73 0.00 0.00 179.01 178.61 1kgl h TYR 19 N 0.69 0.17 -0.23 0.92 3.20 -1.37 -0.43 116.97 119.92 1kgl h TYR 19 Ca 0.02 0.03 -0.17 0.00 3.14 0.00 0.00 58.73 61.75 1kgl h TYR 19 Cb 1.15 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.41 1kgl h TYR 19 CO 0.07 -0.01 -0.55 -0.07 -1.64 0.00 0.00 178.16 175.97 1kgl h LEU 20 N 0.25 0.77 -0.68 2.82 3.38 -1.19 -2.57 115.31 118.09 1kgl h LEU 20 Ca 0.26 -0.41 0.07 0.00 0.09 0.00 0.00 57.88 57.90 1kgl h LEU 20 Cb 0.36 -0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.83 1kgl h LEU 20 CO -0.34 1.16 0.35 -0.09 0.09 0.00 0.00 178.44 179.61 1kgl h ARG 21 N 0.53 0.62 0.00 1.13 2.43 -1.23 -1.72 114.38 116.14 1kgl h ARG 21 Ca 0.01 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1kgl h ARG 21 Cb 1.12 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 30.53 1kgl h ARG 21 CO 0.11 0.41 -0.00 0.00 -1.51 0.00 0.00 179.97 178.97 1kgl h ALA 22 N 1.38 1.14 -0.04 2.80 0.00 -1.02 -2.06 119.26 121.46 1kgl h ALA 22 Ca 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1kgl h ALA 22 Cb 0.26 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1kgl h ALA 22 CO -0.22 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.32 1kgl n LEU 23 N -3.29 1.08 -2.92 0.00 4.77 -0.93 -4.71 117.00 111.00 1kgl n LEU 23 Ca -0.03 -0.38 -0.14 0.00 -0.03 0.00 0.00 56.01 55.43 1kgl n LEU 23 Cb 0.09 -0.02 0.07 0.00 -2.33 0.00 0.00 43.42 41.23 1kgl n LEU 23 CO 0.22 0.19 0.09 -0.67 -1.33 0.00 0.00 177.39 175.89 1kgl n ASP 24 N -0.14 -2.09 -4.87 -1.43 -0.08 -0.78 -5.00 116.55 102.17 1kgl n ASP 24 Ca 0.19 -0.49 -0.34 0.00 -1.51 0.00 0.00 54.79 52.64 1kgl n ASP 24 Cb 0.27 -4.16 -0.05 0.00 2.34 0.00 0.00 41.12 39.52 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 -3.28 5.12 0.73 5.18 1.01 -0.69 -5.03 120.40 123.44 1kgl s VAL 25 Ca 0.01 0.37 -0.15 0.00 0.00 0.00 0.00 61.98 62.20 1kgl s VAL 25 Cb -0.00 -3.63 0.04 0.00 0.00 0.00 0.00 36.38 32.78 1kgl s VAL 25 CO 0.58 0.25 1.22 0.54 0.00 0.00 0.00 175.10 177.68 1kgl s ASN 26 N -1.87 4.15 0.14 3.32 2.20 -1.26 -4.63 114.94 116.99 1kgl s ASN 26 Ca 0.34 2.38 -0.18 0.00 -0.94 0.00 0.00 52.86 54.47 1kgl s ASN 26 Cb -0.14 -2.59 -0.01 0.00 -2.00 0.00 0.00 41.25 36.51 1kgl s ASN 26 CO 0.19 -2.29 1.78 0.58 -2.94 0.00 0.00 177.10 174.41 1kgl h VAL 27 N -0.30 1.01 -0.22 3.54 2.07 -2.00 -2.34 116.25 118.02 1kgl h VAL 27 Ca -0.48 -0.11 0.05 0.00 0.82 0.00 0.00 66.70 66.99 1kgl h VAL 27 Cb 1.30 0.66 -0.06 0.00 -1.52 0.00 0.00 31.29 31.67 1kgl h VAL 27 CO 0.50 0.06 -0.15 0.00 0.02 0.00 0.00 177.57 178.00 1kgl h ALA 28 N 1.14 0.02 0.00 1.67 0.00 -2.00 -2.09 119.26 118.00 1kgl h ALA 28 Ca 0.12 0.08 -0.04 0.00 0.00 0.00 0.00 54.91 55.07 1kgl h ALA 28 Cb 0.02 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1kgl h ALA 28 CO -0.07 -0.57 -0.18 1.25 0.00 0.00 0.00 179.25 179.69 1kgl h LEU 29 N -0.14 0.00 -0.19 0.00 5.85 -1.95 -0.25 115.31 118.63 1kgl h LEU 29 Ca 0.13 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 1kgl h LEU 29 Cb 0.33 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.35 1kgl h LEU 29 CO -0.31 0.18 0.04 0.03 -0.34 0.00 0.00 178.44 178.04 1kgl h ARG 30 N 0.00 0.31 0.08 1.25 3.08 -1.17 -1.84 114.38 116.10 1kgl h ARG 30 Ca -0.00 -0.08 -0.00 0.00 0.07 0.00 0.00 59.98 59.96 1kgl h ARG 30 Cb 0.45 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.47 1kgl h ARG 30 CO 0.02 0.46 -0.04 0.87 -1.07 0.00 0.00 179.97 180.22 1kgl h LYS 31 N 0.12 -0.11 0.33 0.04 6.56 -1.21 -2.05 116.57 120.24 1kgl h LYS 31 Ca 0.06 0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.64 1kgl h LYS 31 Cb 0.30 0.02 -0.00 0.00 -0.57 0.00 0.00 32.23 31.98 1kgl h LYS 31 CO 0.00 0.09 -0.19 0.82 -2.06 0.00 0.00 179.45 178.11 1kgl h ILE 32 N -0.29 0.60 -0.55 1.86 2.04 -1.16 -2.03 117.51 117.98 1kgl h ILE 32 Ca -0.01 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.84 1kgl h ILE 32 Cb 0.25 0.60 -0.03 0.00 -0.74 0.00 0.00 36.82 36.90 1kgl h ILE 32 CO 0.02 0.00 0.29 0.00 0.00 0.00 0.00 178.15 178.46 1kgl h ALA 33 N 0.17 1.48 -0.11 1.87 0.00 -1.42 -1.67 119.26 119.58 1kgl h ALA 33 Ca -0.04 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 1kgl h ALA 33 Cb 0.40 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1kgl h ALA 33 CO 0.04 0.43 -0.42 -0.97 0.00 0.00 0.00 179.25 178.33 1kgl h ASN 34 N 0.76 0.27 0.72 0.00 -1.24 -1.38 -3.24 115.58 111.47 1kgl h ASN 34 Ca 0.20 -0.11 -0.11 0.00 0.71 0.00 0.00 56.30 56.98 1kgl h ASN 34 Cb 0.03 -0.07 -0.02 0.00 0.73 0.00 0.00 38.32 38.99 1kgl h ASN 34 CO -0.03 0.66 -0.55 -0.07 -1.29 0.00 0.00 177.43 176.15 1kgl h LEU 35 N 0.21 0.00 -9.69 0.34 3.38 -1.07 -3.46 115.31 105.01 1kgl h LEU 35 Ca 0.02 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.47 1kgl h LEU 35 Cb 0.83 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.61 1kgl h LEU 35 CO 0.07 0.55 0.63 -0.76 0.09 0.00 0.00 178.44 179.01 1kgl s LEU 36 N -7.39 4.43 -0.79 1.67 1.43 -0.65 -5.03 118.68 112.35 1kgl s LEU 36 Ca -0.01 2.38 -0.11 0.00 -1.03 0.00 0.00 54.13 55.37 1kgl s LEU 36 Cb 0.12 -3.61 0.21 0.00 0.03 0.00 0.00 46.19 42.93 1kgl s LEU 36 CO 0.74 -0.48 0.69 -0.54 0.23 0.00 0.00 176.35 176.99 1kgl s LYS 37 N -0.29 3.34 0.57 1.70 -0.14 -1.26 -4.99 119.74 118.68 1kgl s LYS 37 Ca 0.55 -2.53 -0.18 0.00 -1.36 0.00 0.00 55.97 52.45 1kgl s LYS 37 Cb -0.36 -4.24 -0.05 0.00 -1.68 0.00 0.00 37.83 31.51 1kgl s LYS 37 CO 0.39 -1.26 1.10 -1.25 -0.76 0.00 0.00 175.35 173.57 1kgl s PRO 38 N 0.01 3.29 -0.30 -1.68 0.04 -1.26 -4.71 135.00 130.38 1kgl s PRO 38 Ca 0.18 1.45 -0.09 0.00 0.04 0.00 0.00 61.00 62.59 1kgl s PRO 38 Cb -0.13 -2.01 -0.00 0.00 0.04 0.00 0.00 34.50 32.40 1kgl s PRO 38 CO -0.07 -0.87 0.13 -0.51 0.04 0.00 0.00 177.00 175.71 1kgl s ASP 39 N -2.16 5.40 -0.52 6.66 -0.00 -0.22 -2.35 116.67 123.48 1kgl s ASP 39 Ca 0.69 -0.57 -0.26 0.00 -0.00 0.00 0.00 52.55 52.41 1kgl s ASP 39 Cb -0.21 -1.96 0.03 0.00 -0.00 0.00 0.00 42.92 40.79 1kgl s ASP 39 CO 0.31 -0.19 1.00 -0.54 -0.00 0.00 0.00 175.17 175.75 1kgl s LYS 40 N 1.58 3.46 -0.43 8.23 1.02 0.22 -0.75 119.74 133.07 1kgl s LYS 40 Ca 0.04 0.03 -0.19 0.00 0.02 0.00 0.00 55.97 55.88 1kgl s LYS 40 Cb -0.17 -3.99 0.02 0.00 -0.52 0.00 0.00 37.83 33.17 1kgl s LYS 40 CO 0.05 -1.43 0.53 -2.00 -0.92 0.00 0.00 175.35 171.58 1kgl s GLU 41 N 4.12 3.20 -0.20 1.68 2.12 -0.39 -0.22 118.70 129.00 1kgl s GLU 41 Ca 0.36 -0.57 -0.07 0.00 0.36 0.00 0.00 54.97 55.06 1kgl s GLU 41 Cb -0.10 -3.95 -0.03 0.00 0.26 0.00 0.00 34.13 30.30 1kgl s GLU 41 CO 0.24 -0.91 0.04 0.42 -0.54 0.00 0.00 175.26 174.51 1kgl s ILE 42 N 2.43 4.43 -0.33 -3.70 1.01 -0.01 -1.02 121.20 124.01 1kgl s ILE 42 Ca 0.17 -0.15 -0.04 0.00 0.00 0.00 0.00 60.65 60.62 1kgl s ILE 42 Cb -0.16 -3.01 0.05 0.00 0.01 0.00 0.00 42.46 39.35 1kgl s ILE 42 CO 0.16 0.42 0.07 -0.69 0.00 0.00 0.00 174.94 174.90 1kgl s VAL 43 N 0.83 3.41 -0.35 2.92 1.01 -0.57 -1.95 120.40 125.70 1kgl s VAL 43 Ca 0.03 -1.33 -0.09 0.00 0.00 0.00 0.00 61.98 60.59 1kgl s VAL 43 Cb -0.14 -2.98 0.02 0.00 0.00 0.00 0.00 36.38 33.28 1kgl s VAL 43 CO 0.02 -0.20 0.16 -1.58 0.00 0.00 0.00 175.10 173.50 1kgl s GLN 44 N 1.32 2.87 -1.11 2.72 0.74 -1.26 -1.09 119.66 123.85 1kgl s GLN 44 Ca -0.02 -1.03 -0.07 0.00 0.05 0.00 0.00 55.36 54.28 1kgl s GLN 44 Cb -0.20 -3.60 0.29 0.00 1.10 0.00 0.00 33.01 30.60 1kgl s GLN 44 CO 0.01 -0.63 1.27 -3.47 -0.55 0.00 0.00 175.29 171.91 1kgl n ASP 45 N 4.93 5.86 0.00 6.67 2.03 0.11 -4.88 116.55 131.27 1kgl n ASP 45 Ca -0.12 -3.18 0.00 0.00 0.52 0.00 0.00 54.79 52.01 1kgl n ASP 45 Cb 0.46 -1.34 0.00 0.00 -0.72 0.00 0.00 41.12 39.52 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 2.18 1.47 0.12 0.27 0.00 -1.26 -1.82 105.19 106.17 1kgl n GLY 46 Ca 0.25 0.07 0.07 0.00 0.00 0.00 0.00 46.02 46.41 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 -2.75 1.61 2.03 -1.94 -3.48 116.42 111.89 1kgl h ASP 47 Ca 0.00 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.75 1kgl h ASP 47 Cb 0.00 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 38.48 1kgl h ASP 47 CO 0.00 0.21 0.99 -2.28 -1.03 0.00 0.00 179.24 177.13 1kgl s HIS 48 N -3.18 2.40 -0.06 4.15 2.46 -0.75 -0.78 115.29 119.53 1kgl s HIS 48 Ca 0.00 0.55 -0.01 0.00 0.47 0.00 0.00 55.06 56.07 1kgl s HIS 48 Cb 0.09 -3.75 0.03 0.00 -0.13 0.00 0.00 32.58 28.81 1kgl s HIS 48 CO 0.78 -2.95 0.01 1.41 -2.47 0.00 0.00 174.74 171.51 1kgl s MET 49 N 3.56 0.46 -0.38 2.88 1.75 0.68 0.09 119.30 128.35 1kgl s MET 49 Ca 0.66 0.13 0.00 0.00 -1.25 0.00 0.00 55.69 55.23 1kgl s MET 49 Cb -0.30 -0.79 0.11 0.00 2.84 0.00 0.00 34.83 36.69 1kgl s MET 49 CO 0.24 -0.25 0.14 0.42 -0.65 0.00 0.00 175.02 174.92 1kgl s ILE 50 N 1.73 2.84 -0.47 10.11 1.01 -0.25 -1.56 121.20 134.60 1kgl s ILE 50 Ca 0.01 -2.19 -0.18 0.00 0.00 0.00 0.00 60.65 58.28 1kgl s ILE 50 Cb -0.13 -3.00 0.05 0.00 0.01 0.00 0.00 42.46 39.39 1kgl s ILE 50 CO -0.04 -0.65 0.54 -0.63 0.00 0.00 0.00 174.94 174.16 1kgl s ILE 51 N 1.03 4.99 -0.58 2.92 1.01 -0.02 -1.50 121.20 129.05 1kgl s ILE 51 Ca 0.10 -0.50 -0.16 0.00 0.00 0.00 0.00 60.65 60.09 1kgl s ILE 51 Cb -0.21 -4.19 0.14 0.00 0.01 0.00 0.00 42.46 38.20 1kgl s ILE 51 CO -0.06 -0.65 0.54 -0.13 0.00 0.00 0.00 174.94 174.65 1kgl s ARG 52 N 2.35 3.06 -0.82 2.79 0.52 -0.19 -0.95 118.95 125.71 1kgl s ARG 52 Ca 0.13 -1.77 -0.23 0.00 -0.52 0.00 0.00 55.73 53.34 1kgl s ARG 52 Cb -0.19 -4.31 0.07 0.00 0.52 0.00 0.00 34.95 31.03 1kgl s ARG 52 CO 0.12 -1.34 1.20 0.99 0.02 0.00 0.00 175.30 176.29 1kgl s THR 53 N 1.50 4.13 -0.20 0.02 2.01 0.04 -1.27 115.64 121.87 1kgl s THR 53 Ca 0.05 -0.47 -0.17 0.00 0.31 0.00 0.00 61.69 61.41 1kgl s THR 53 Cb -0.27 -4.86 -0.04 0.00 0.01 0.00 0.00 72.50 67.34 1kgl s THR 53 CO 0.02 -1.70 0.45 -0.76 -0.69 0.00 0.00 174.62 171.94 1kgl s LEU 54 N 4.50 4.15 0.03 4.42 1.43 0.07 -0.93 118.68 132.35 1kgl s LEU 54 Ca 0.34 0.57 -0.09 0.00 -1.03 0.00 0.00 54.13 53.92 1kgl s LEU 54 Cb -0.08 -2.59 0.00 0.00 0.03 0.00 0.00 46.19 43.55 1kgl s LEU 54 CO 0.03 -0.13 0.18 -0.55 0.23 0.00 0.00 176.35 176.12 1kgl s SER 55 N 1.12 0.04 0.46 2.29 0.15 -1.23 -1.06 113.70 115.48 1kgl s SER 55 Ca 0.21 -0.35 0.13 0.00 0.70 0.00 0.00 55.95 56.64 1kgl s SER 55 Cb -0.15 0.28 1.06 0.00 -1.71 0.00 0.00 66.02 65.49 1kgl s SER 55 CO 0.09 -0.53 2.05 0.71 1.20 0.00 0.00 173.24 176.76 1kgl h THR 56 N 3.57 1.08 0.03 6.45 1.35 -1.97 -3.23 112.91 120.19 1kgl h THR 56 Ca -0.32 -0.35 -0.00 0.00 -0.55 0.00 0.00 66.41 65.19 1kgl h THR 56 Cb 1.19 1.08 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 1kgl h THR 56 CO 0.47 0.11 -0.01 0.15 -0.25 0.00 0.00 175.52 175.99 1kgl h PHE 57 N 0.10 -0.03 -2.54 4.73 3.04 -2.01 -3.48 116.94 116.75 1kgl h PHE 57 Ca 0.02 -0.00 -0.10 0.00 3.98 0.00 0.00 57.97 61.88 1kgl h PHE 57 Cb 0.16 0.01 -0.24 0.00 2.56 0.00 0.00 35.95 38.44 1kgl h PHE 57 CO 0.00 0.66 -0.15 0.50 -2.02 0.00 0.00 178.31 177.30 1kgl s ARG 58 N -2.51 0.56 -0.30 1.11 3.52 -1.22 -5.14 118.95 114.97 1kgl s ARG 58 Ca -0.15 0.72 -0.18 0.00 -0.13 0.00 0.00 55.73 55.99 1kgl s ARG 58 Cb -0.01 0.24 -0.02 0.00 -1.56 0.00 0.00 34.95 33.60 1kgl s ARG 58 CO 0.54 -0.08 0.51 -0.80 -0.81 0.00 0.00 175.30 174.65 1kgl s ASN 59 N 0.45 6.37 -0.43 -2.12 0.01 -1.26 -3.50 114.94 114.46 1kgl s ASN 59 Ca -0.02 0.27 -0.10 0.00 -0.71 0.00 0.00 52.86 52.31 1kgl s ASN 59 Cb -0.04 -2.27 0.08 0.00 0.41 0.00 0.00 41.25 39.43 1kgl s ASN 59 CO -0.02 -0.37 0.28 -0.47 -1.51 0.00 0.00 177.10 175.02 1kgl s TYR 60 N 2.34 3.34 -0.21 2.20 5.04 -0.11 -4.95 117.35 125.01 1kgl s TYR 60 Ca 0.20 -1.53 -0.15 0.00 -2.44 0.00 0.00 57.07 53.15 1kgl s TYR 60 Cb -0.15 -3.05 -0.04 0.00 0.35 0.00 0.00 41.96 39.07 1kgl s TYR 60 CO 0.11 -0.86 0.36 0.42 -1.34 0.00 0.00 175.55 174.23 1kgl s ILE 61 N 1.43 5.23 -0.38 3.14 1.09 -1.26 -0.78 121.20 129.67 1kgl s ILE 61 Ca 0.03 0.62 -0.11 0.00 -1.10 0.00 0.00 60.65 60.09 1kgl s ILE 61 Cb -0.24 -3.69 0.03 0.00 -1.06 0.00 0.00 42.46 37.50 1kgl s ILE 61 CO 0.02 0.27 0.22 -0.04 -0.10 0.00 0.00 174.94 175.31 1kgl s MET 62 N 1.23 2.84 -0.29 2.79 -1.94 -0.13 -4.99 119.30 118.81 1kgl s MET 62 Ca 0.17 -1.08 -0.02 0.00 -1.71 0.00 0.00 55.69 53.06 1kgl s MET 62 Cb -0.14 -3.76 0.04 0.00 2.01 0.00 0.00 34.83 32.98 1kgl s MET 62 CO 0.07 -0.71 -0.01 0.16 -0.01 0.00 0.00 175.02 174.53 1kgl s ASP 63 N 1.57 4.79 0.25 3.03 1.47 -1.26 -0.84 116.67 125.68 1kgl s ASP 63 Ca 0.02 -1.18 -0.19 0.00 1.18 0.00 0.00 52.55 52.39 1kgl s ASP 63 Cb -0.19 -1.71 0.02 0.00 -0.34 0.00 0.00 42.92 40.70 1kgl s ASP 63 CO 0.07 -0.23 0.63 0.72 0.68 0.00 0.00 175.17 177.03 1kgl s PHE 64 N 1.28 -0.06 -0.12 2.11 -0.71 -0.60 -5.03 117.98 114.84 1kgl s PHE 64 Ca -0.04 -0.35 -0.04 0.00 -1.04 0.00 0.00 56.93 55.46 1kgl s PHE 64 Cb -0.19 0.53 -0.03 0.00 -1.21 0.00 0.00 43.02 42.11 1kgl s PHE 64 CO -0.02 -1.12 0.00 -0.65 -1.34 0.00 0.00 175.22 172.10 1kgl s GLN 65 N -3.93 3.38 0.02 1.99 -0.21 -1.26 -0.23 119.66 119.41 1kgl s GLN 65 Ca 0.13 -0.42 -0.30 0.00 0.02 0.00 0.00 55.36 54.79 1kgl s GLN 65 Cb -0.04 -2.91 -0.06 0.00 1.00 0.00 0.00 33.01 31.00 1kgl s GLN 65 CO 0.05 0.49 1.42 0.08 -2.12 0.00 0.00 175.29 175.22 1kgl s VAL 66 N -0.29 3.62 0.00 1.09 1.01 0.04 -1.76 120.40 124.10 1kgl s VAL 66 Ca 0.06 1.02 0.00 0.00 0.00 0.00 0.00 61.98 63.07 1kgl s VAL 66 Cb -0.12 -3.66 0.00 0.00 0.00 0.00 0.00 36.38 32.60 1kgl s VAL 66 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 175.10 175.73 1kgl n GLY 67 N 3.66 2.11 3.84 4.51 0.00 0.18 -4.90 105.19 114.59 1kgl n GLY 67 Ca 0.13 -0.55 -0.37 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 3.77 -0.36 1.61 2.47 -0.72 -4.89 119.74 121.62 1kgl s LYS 68 Ca 0.00 0.13 -0.23 0.00 -1.56 0.00 0.00 55.97 54.31 1kgl s LYS 68 Cb 0.00 -3.24 0.01 0.00 -1.46 0.00 0.00 37.83 33.14 1kgl s LYS 68 CO 0.00 0.66 0.77 -2.00 0.16 0.00 0.00 175.35 174.94 1kgl s GLU 69 N -0.82 3.77 0.07 4.03 2.12 -1.26 -4.00 118.70 122.61 1kgl s GLU 69 Ca 0.19 0.32 0.06 0.00 0.36 0.00 0.00 54.97 55.90 1kgl s GLU 69 Cb -0.14 -3.80 -0.03 0.00 0.26 0.00 0.00 34.13 30.42 1kgl s GLU 69 CO 0.08 -0.82 -0.17 -0.59 -0.54 0.00 0.00 175.26 173.22 1kgl s PHE 70 N 3.05 1.48 -0.70 5.30 -0.71 -0.15 -4.92 117.98 121.33 1kgl s PHE 70 Ca 0.31 -0.42 -0.27 0.00 -1.04 0.00 0.00 56.93 55.52 1kgl s PHE 70 Cb -0.13 -0.84 0.01 0.00 -1.21 0.00 0.00 43.02 40.85 1kgl s PHE 70 CO 0.16 0.11 1.52 -1.83 -1.34 0.00 0.00 175.22 173.84 1kgl s GLU 71 N -1.62 2.96 -0.46 1.99 -1.05 -1.26 -0.69 118.70 118.58 1kgl s GLU 71 Ca 0.03 0.08 -0.21 0.00 -0.15 0.00 0.00 54.97 54.72 1kgl s GLU 71 Cb -0.09 -4.30 0.03 0.00 -0.44 0.00 0.00 34.13 29.33 1kgl s GLU 71 CO 0.03 -2.40 0.67 -2.00 0.95 0.00 0.00 175.26 172.51 1kgl s GLU 72 N 6.27 3.27 -0.57 -4.83 2.12 0.42 -4.89 118.70 120.48 1kgl s GLU 72 Ca 0.49 -0.43 -0.28 0.00 0.36 0.00 0.00 54.97 55.11 1kgl s GLU 72 Cb -0.10 -3.98 0.03 0.00 0.26 0.00 0.00 34.13 30.34 1kgl s GLU 72 CO 0.17 -1.09 1.23 0.34 -0.54 0.00 0.00 175.26 175.37 1kgl s ASP 73 N 2.18 6.40 -0.21 -1.70 2.15 -1.26 -1.57 116.67 122.66 1kgl s ASP 73 Ca 0.23 0.15 -0.05 0.00 0.43 0.00 0.00 52.55 53.31 1kgl s ASP 73 Cb -0.15 -2.55 -0.11 0.00 -0.30 0.00 0.00 42.92 39.81 1kgl s ASP 73 CO 0.18 -1.51 3.18 0.18 -0.17 0.00 0.00 175.17 177.03 1kgl n LEU 74 N 8.61 5.81 -4.71 -1.34 4.77 -0.12 -4.93 117.00 125.10 1kgl n LEU 74 Ca 0.09 -3.56 -0.42 0.00 -0.03 0.00 0.00 56.01 52.09 1kgl n LEU 74 Cb 0.49 -1.32 -0.03 0.00 -2.33 0.00 0.00 43.42 40.23 1kgl n LEU 74 CO 0.71 1.69 0.68 0.28 -1.33 0.00 0.00 177.39 179.43 1kgl s THR 75 N -0.53 4.83 0.00 -5.08 -1.32 -1.26 -1.00 115.64 111.29 1kgl s THR 75 Ca 0.61 2.06 0.00 0.00 -1.21 0.00 0.00 61.69 63.15 1kgl s THR 75 Cb 0.34 -4.32 0.00 0.00 -1.51 0.00 0.00 72.50 67.01 1kgl s THR 75 CO -0.10 0.17 0.00 0.61 -2.21 0.00 0.00 174.62 173.09 1kgl n GLY 76 N 2.85 2.94 0.04 6.08 0.00 -1.26 -4.88 105.19 110.95 1kgl n GLY 76 Ca 0.06 -0.77 -0.01 0.00 0.00 0.00 0.00 46.02 45.30 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 -1.84 -3.46 117.51 113.64 1kgl h ILE 77 Ca 0.00 -0.38 0.00 0.00 1.00 0.00 0.00 64.86 65.48 1kgl h ILE 77 Cb 0.00 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.08 1kgl h ILE 77 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 178.15 177.25 1kgl n ASP 78 N -3.17 0.00 -2.49 1.72 3.85 -0.61 -4.92 116.55 110.93 1kgl n ASP 78 Ca -0.01 -1.00 -0.19 0.00 -0.71 0.00 0.00 54.79 52.89 1kgl n ASP 78 Cb 0.02 0.00 -0.00 0.00 -1.35 0.00 0.00 41.12 39.78 1kgl n ASP 78 CO 0.00 0.00 0.00 0.47 -1.01 0.00 0.00 177.20 176.66 1kgl n ASP 79 N 0.00 -5.36 -4.76 -1.12 9.92 -0.17 -4.96 116.55 110.11 1kgl n ASP 79 Ca 0.00 0.01 -0.35 0.00 -0.53 0.00 0.00 54.79 53.92 1kgl n ASP 79 Cb 0.44 -4.47 -0.08 0.00 -0.64 0.00 0.00 41.12 36.38 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1kgl s ARG 80 N -5.12 3.12 -0.66 -1.24 0.52 -1.26 -4.80 118.95 109.51 1kgl s ARG 80 Ca 0.03 -0.35 -0.19 0.00 -0.52 0.00 0.00 55.73 54.70 1kgl s ARG 80 Cb -0.02 -2.91 0.11 0.00 0.52 0.00 0.00 34.95 32.65 1kgl s ARG 80 CO 0.04 0.71 0.82 0.15 0.02 0.00 0.00 175.30 177.04 1kgl s LYS 81 N -1.10 3.15 -0.00 3.54 1.02 -1.26 -0.94 119.74 124.15 1kgl s LYS 81 Ca 0.16 -1.32 -0.01 0.00 0.02 0.00 0.00 55.97 54.81 1kgl s LYS 81 Cb -0.12 -4.34 -0.04 0.00 -0.52 0.00 0.00 37.83 32.81 1kgl s LYS 81 CO 0.05 -1.62 0.13 0.00 -0.92 0.00 0.00 175.35 172.99 1kgl s MET 83 N -1.87 3.31 -0.18 0.00 -1.94 0.12 -0.44 119.30 118.30 1kgl s MET 83 Ca 0.25 -0.56 -0.16 0.00 -1.71 0.00 0.00 55.69 53.51 1kgl s MET 83 Cb -0.12 -4.69 -0.04 0.00 2.01 0.00 0.00 34.83 31.99 1kgl s MET 83 CO 0.17 -2.24 0.41 0.99 -0.01 0.00 0.00 175.02 174.34 1kgl s THR 84 N 5.71 5.21 -0.11 2.05 2.01 0.14 -1.60 115.64 129.04 1kgl s THR 84 Ca 0.42 0.74 0.02 0.00 0.31 0.00 0.00 61.69 63.18 1kgl s THR 84 Cb -0.05 -3.74 -0.01 0.00 0.01 0.00 0.00 72.50 68.71 1kgl s THR 84 CO 0.05 0.28 -0.18 -0.89 -0.69 0.00 0.00 174.62 173.19 1kgl s THR 85 N 1.09 2.63 -0.11 -0.82 2.01 -0.57 -0.98 115.64 118.89 1kgl s THR 85 Ca 0.20 -0.82 0.02 0.00 0.31 0.00 0.00 61.69 61.40 1kgl s THR 85 Cb -0.15 -2.06 -0.01 0.00 0.01 0.00 0.00 72.50 70.29 1kgl s THR 85 CO 0.08 0.54 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.68 1kgl s VAL 86 N 0.30 2.61 -0.02 3.82 1.01 -1.26 -1.45 120.40 125.42 1kgl s VAL 86 Ca -0.13 -0.82 0.06 0.00 0.00 0.00 0.00 61.98 61.08 1kgl s VAL 86 Cb -0.17 -2.06 -0.01 0.00 0.00 0.00 0.00 36.38 34.14 1kgl s VAL 86 CO 0.07 0.54 -0.19 -0.44 0.00 0.00 0.00 175.10 175.08 1kgl s SER 87 N 0.31 2.20 -0.22 3.32 0.01 0.46 -0.65 113.70 119.14 1kgl s SER 87 Ca -0.14 -0.34 -0.25 0.00 1.31 0.00 0.00 55.95 56.53 1kgl s SER 87 Cb -0.17 -0.26 -0.01 0.00 0.21 0.00 0.00 66.02 65.80 1kgl s SER 87 CO 0.07 0.23 0.84 0.26 0.41 0.00 0.00 173.24 175.05 1kgl s TRP 88 N -0.42 3.34 -0.78 2.43 0.23 -1.26 -0.97 118.94 121.51 1kgl s TRP 88 Ca 0.07 1.19 0.02 0.00 -2.03 0.00 0.00 56.10 55.35 1kgl s TRP 88 Cb -0.07 -3.05 0.33 0.00 0.03 0.00 0.00 33.47 30.70 1kgl s TRP 88 CO -0.01 -0.36 1.29 -0.25 0.96 0.00 0.00 176.95 178.58 1kgl n ASP 89 N 5.82 5.61 0.00 2.95 9.92 0.30 -5.00 116.55 136.16 1kgl n ASP 89 Ca 0.06 -3.66 0.00 0.00 -0.53 0.00 0.00 54.79 50.66 1kgl n ASP 89 Cb 0.48 -0.83 0.00 0.00 -0.64 0.00 0.00 41.12 40.13 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1kgl n GLY 90 N -0.03 0.83 0.11 0.44 0.00 -1.26 -2.23 105.19 103.04 1kgl n GLY 90 Ca 0.37 0.46 -0.16 0.00 0.00 0.00 0.00 46.02 46.69 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 0.40 -3.37 1.61 5.19 -1.97 -2.58 116.42 115.71 1kgl h ASP 91 Ca 0.00 -0.46 -0.58 0.00 -0.62 0.00 0.00 57.03 55.37 1kgl h ASP 91 Cb 0.00 -0.13 -0.09 0.00 0.18 0.00 0.00 39.33 39.29 1kgl h ASP 91 CO 0.00 1.36 -0.11 -0.54 -3.12 0.00 0.00 179.24 176.84 1kgl s LYS 92 N -2.65 4.30 -0.35 3.56 1.02 -0.95 -4.26 119.74 120.41 1kgl s LYS 92 Ca -0.05 0.45 -0.14 0.00 0.02 0.00 0.00 55.97 56.24 1kgl s LYS 92 Cb 0.07 -3.47 -0.01 0.00 -0.52 0.00 0.00 37.83 33.90 1kgl s LYS 92 CO 0.87 0.07 0.31 -1.17 -0.92 0.00 0.00 175.35 174.51 1kgl s LEU 93 N 0.92 4.54 -0.12 3.17 2.96 0.19 -0.54 118.68 129.80 1kgl s LEU 93 Ca 0.26 -0.38 0.02 0.00 -0.22 0.00 0.00 54.13 53.81 1kgl s LEU 93 Cb -0.15 -2.25 -0.01 0.00 0.50 0.00 0.00 46.19 44.29 1kgl s LEU 93 CO 0.10 -0.32 -0.18 -1.10 -1.32 0.00 0.00 176.35 173.53 1kgl s GLN 94 N 1.88 3.21 0.04 1.98 -0.21 -0.14 -1.17 119.66 125.23 1kgl s GLN 94 Ca 0.09 -0.78 0.05 0.00 0.02 0.00 0.00 55.36 54.73 1kgl s GLN 94 Cb -0.17 -2.48 -0.02 0.00 1.00 0.00 0.00 33.01 31.34 1kgl s GLN 94 CO 0.11 0.17 -0.14 0.00 -2.12 0.00 0.00 175.29 173.31 1kgl s VAL 96 N -0.83 1.87 -0.46 0.00 0.11 -0.53 -1.71 120.40 118.85 1kgl s VAL 96 Ca 0.01 -0.97 0.01 0.00 -2.93 0.00 0.00 61.98 58.11 1kgl s VAL 96 Cb -0.08 -1.59 0.12 0.00 -1.53 0.00 0.00 36.38 33.31 1kgl s VAL 96 CO 0.01 0.52 0.21 -1.10 -3.33 0.00 0.00 175.10 171.42 1kgl s GLN 97 N -0.11 1.94 -0.17 1.54 -0.21 -0.17 -1.51 119.66 120.97 1kgl s GLN 97 Ca -0.04 -2.19 -0.23 0.00 0.02 0.00 0.00 55.36 52.93 1kgl s GLN 97 Cb -0.13 -3.42 -0.02 0.00 1.00 0.00 0.00 33.01 30.43 1kgl s GLN 97 CO 0.03 -1.06 0.71 0.15 -2.12 0.00 0.00 175.29 173.00 1kgl s LYS 98 N 0.45 4.27 0.00 2.91 3.01 -0.63 -4.56 119.74 125.19 1kgl s LYS 98 Ca 0.13 0.78 0.00 0.00 -1.01 0.00 0.00 55.97 55.87 1kgl s LYS 98 Cb -0.22 -3.56 0.00 0.00 -1.01 0.00 0.00 37.83 33.04 1kgl s LYS 98 CO -0.04 -0.23 0.00 0.41 0.51 0.00 0.00 175.35 176.00 1kgl n GLY 99 N 3.59 -0.04 0.00 -3.33 0.00 -1.26 -0.70 105.19 103.45 1kgl n GLY 99 Ca 0.01 0.54 0.13 0.00 0.00 0.00 0.00 46.02 46.70 1kgl n GLY 99 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1kgl n GLU 100 N 0.00 0.00 -4.59 1.61 1.02 -1.26 -4.96 120.64 112.47 1kgl n GLU 100 Ca 0.00 0.00 -0.32 0.00 -0.02 0.00 0.00 57.16 56.82 1kgl n GLU 100 Cb 0.00 -1.50 -0.12 0.00 -0.02 0.00 0.00 31.44 29.80 1kgl n GLU 100 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1kgl s LYS 101 N -3.00 2.38 -0.14 3.49 -0.14 -1.26 -5.11 119.74 115.96 1kgl s LYS 101 Ca 0.13 -0.81 -0.29 0.00 -1.36 0.00 0.00 55.97 53.64 1kgl s LYS 101 Cb 0.18 -2.38 -0.01 0.00 -1.68 0.00 0.00 37.83 33.95 1kgl s LYS 101 CO 0.58 0.58 0.99 -2.00 -0.76 0.00 0.00 175.35 174.75 1kgl s GLU 102 N -1.33 4.38 -1.17 1.68 2.12 -1.26 -4.18 118.70 118.93 1kgl s GLU 102 Ca 0.15 1.34 -0.06 0.00 0.36 0.00 0.00 54.97 56.76 1kgl s GLU 102 Cb -0.11 -3.57 0.01 0.00 0.26 0.00 0.00 34.13 30.72 1kgl s GLU 102 CO 0.06 -0.38 1.01 0.41 -0.54 0.00 0.00 175.26 175.82 1kgl n GLY 103 N 3.18 -0.35 3.76 -1.50 0.00 -1.26 -2.39 105.19 106.63 1kgl n GLY 103 Ca 0.09 0.12 -0.38 0.00 0.00 0.00 0.00 46.02 45.85 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 -5.94 4.23 0.00 1.61 3.52 -1.26 -4.20 118.95 116.91 1kgl s ARG 104 Ca 0.40 0.52 0.00 0.00 -0.13 0.00 0.00 55.73 56.52 1kgl s ARG 104 Cb -0.18 -3.35 0.00 0.00 -1.56 0.00 0.00 34.95 29.86 1kgl s ARG 104 CO 0.65 0.36 0.00 0.41 -0.81 0.00 0.00 175.30 175.91 1kgl n GLY 105 N 2.65 -0.82 3.41 8.12 0.00 -1.05 -1.00 105.19 116.51 1kgl n GLY 105 Ca -0.09 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.06 1kgl n GLY 105 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1kgl s TRP 106 N -3.00 -0.47 -0.08 1.61 1.48 -0.69 -0.55 118.94 117.24 1kgl s TRP 106 Ca 0.00 0.60 0.01 0.00 -1.06 0.00 0.00 56.10 55.65 1kgl s TRP 106 Cb 0.00 0.35 0.02 0.00 -1.16 0.00 0.00 33.47 32.68 1kgl s TRP 106 CO 0.00 -0.63 -0.10 0.99 -4.06 0.00 0.00 176.95 173.16 1kgl s THR 107 N -2.13 1.04 -0.03 0.66 2.01 -0.23 -0.20 115.64 116.76 1kgl s THR 107 Ca -0.07 -0.37 0.05 0.00 0.31 0.00 0.00 61.69 61.61 1kgl s THR 107 Cb -0.01 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.49 1kgl s THR 107 CO 0.01 0.35 -0.18 0.00 -0.69 0.00 0.00 174.62 174.10 1kgl s GLN 108 N 1.09 1.67 0.14 4.92 -2.07 -0.32 -0.70 119.66 124.40 1kgl s GLN 108 Ca -0.07 -0.66 -0.10 0.00 -1.82 0.00 0.00 55.36 52.71 1kgl s GLN 108 Cb -0.14 -1.54 0.00 0.00 -1.09 0.00 0.00 33.01 30.24 1kgl s GLN 108 CO -0.01 0.34 0.29 1.67 -1.32 0.00 0.00 175.29 176.25 1kgl s TRP 109 N -0.24 0.23 -0.24 9.60 -2.14 -0.69 -0.64 118.94 124.82 1kgl s TRP 109 Ca 0.02 -0.61 -0.10 0.00 2.66 0.00 0.00 56.10 58.07 1kgl s TRP 109 Cb -0.09 0.01 -0.05 0.00 -3.10 0.00 0.00 33.47 30.24 1kgl s TRP 109 CO 0.01 -0.68 0.15 0.42 -2.66 0.00 0.00 176.95 174.19 1kgl s ILE 110 N -3.91 5.31 -0.48 0.66 1.01 -1.26 -0.71 121.20 121.82 1kgl s ILE 110 Ca 0.12 0.16 -0.03 0.00 0.00 0.00 0.00 60.65 60.90 1kgl s ILE 110 Cb 0.03 -3.48 0.13 0.00 0.01 0.00 0.00 42.46 39.16 1kgl s ILE 110 CO -0.05 0.35 0.29 -1.61 0.00 0.00 0.00 174.94 173.92 1kgl s GLU 111 N 1.05 2.20 5.80 2.79 2.02 0.31 -4.97 118.70 127.89 1kgl s GLU 111 Ca 0.07 -2.08 0.00 0.00 0.02 0.00 0.00 54.97 52.99 1kgl s GLU 111 Cb -0.14 -3.63 0.00 0.00 0.10 0.00 0.00 34.13 30.46 1kgl s GLU 111 CO 0.04 -1.11 0.00 0.41 0.02 0.00 0.00 175.26 174.62 1kgl n GLY 112 N 4.19 1.60 1.25 -1.39 0.00 -1.26 -1.44 105.19 108.15 1kgl n GLY 112 Ca 0.01 -0.10 -0.02 0.00 0.00 0.00 0.00 46.02 45.91 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 10.14 3.34 -4.43 1.61 5.75 -1.26 -5.02 116.55 126.68 1kgl n ASP 113 Ca 0.00 -3.44 -0.35 0.00 -0.01 0.00 0.00 54.79 50.99 1kgl n ASP 113 Cb 0.00 -0.64 -0.13 0.00 -1.03 0.00 0.00 41.12 39.33 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 -3.08 3.59 -0.34 0.11 2.02 -0.52 -0.68 118.70 119.79 1kgl s GLU 114 Ca 0.46 -0.53 -0.27 0.00 0.02 0.00 0.00 54.97 54.65 1kgl s GLU 114 Cb 0.39 -3.09 0.01 0.00 0.10 0.00 0.00 34.13 31.55 1kgl s GLU 114 CO 0.05 -0.03 0.99 -1.17 0.02 0.00 0.00 175.26 175.12 1kgl s LEU 115 N 1.12 3.96 -0.33 1.80 2.96 0.79 -0.53 118.68 128.45 1kgl s LEU 115 Ca 0.02 0.82 -0.11 0.00 -0.22 0.00 0.00 54.13 54.64 1kgl s LEU 115 Cb -0.14 -3.39 -0.01 0.00 0.50 0.00 0.00 46.19 43.14 1kgl s LEU 115 CO 0.01 -0.86 0.20 -1.00 -1.32 0.00 0.00 176.35 173.38 1kgl s HIS 116 N 3.54 3.20 -0.19 5.38 3.76 0.12 -0.91 115.29 130.20 1kgl s HIS 116 Ca 0.41 -0.39 -0.02 0.00 -0.15 0.00 0.00 55.06 54.91 1kgl s HIS 116 Cb -0.12 -2.42 -0.01 0.00 1.11 0.00 0.00 32.58 31.15 1kgl s HIS 116 CO 0.17 -0.41 -0.09 -1.17 -0.85 0.00 0.00 174.74 172.39 1kgl s LEU 117 N 1.67 2.77 -0.24 0.89 2.96 -0.01 -1.70 118.68 125.01 1kgl s LEU 117 Ca 0.05 -0.39 -0.09 0.00 -0.22 0.00 0.00 54.13 53.48 1kgl s LEU 117 Cb -0.17 -1.67 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 1kgl s LEU 117 CO 0.08 0.04 0.12 -1.61 -1.32 0.00 0.00 176.35 173.67 1kgl s GLU 118 N 1.10 3.94 -0.13 1.98 2.02 0.13 -0.96 118.70 126.78 1kgl s GLU 118 Ca 0.01 -0.34 0.01 0.00 0.02 0.00 0.00 54.97 54.67 1kgl s GLU 118 Cb -0.15 -3.44 -0.01 0.00 0.10 0.00 0.00 34.13 30.64 1kgl s GLU 118 CO -0.02 0.02 -0.17 -1.64 0.02 0.00 0.00 175.26 173.47 1kgl s MET 119 N 1.14 3.25 -0.06 1.61 -1.94 -0.15 -1.07 119.30 122.07 1kgl s MET 119 Ca 0.06 -0.76 0.04 0.00 -1.71 0.00 0.00 55.69 53.32 1kgl s MET 119 Cb -0.14 -2.53 -0.02 0.00 2.01 0.00 0.00 34.83 34.15 1kgl s MET 119 CO 0.05 0.16 -0.18 1.03 -0.01 0.00 0.00 175.02 176.07 1kgl s ARG 120 N 0.45 2.65 -0.14 2.03 0.52 0.28 -0.61 118.95 124.14 1kgl s ARG 120 Ca -0.12 -0.77 -0.05 0.00 -0.52 0.00 0.00 55.73 54.27 1kgl s ARG 120 Cb -0.16 -2.34 0.07 0.00 0.52 0.00 0.00 34.95 33.03 1kgl s ARG 120 CO 0.05 0.47 0.28 0.00 0.02 0.00 0.00 175.30 176.13 1kgl s ALA 121 N -0.36 -0.63 -1.39 2.13 0.00 -0.70 -2.51 121.76 118.30 1kgl s ALA 121 Ca 0.03 1.01 -0.10 0.00 0.00 0.00 0.00 51.96 52.90 1kgl s ALA 121 Cb -0.12 -1.04 0.02 0.00 0.00 0.00 0.00 23.12 21.97 1kgl s ALA 121 CO 0.02 -0.64 1.15 0.39 0.00 0.00 0.00 175.76 176.69 1kgl n GLU 122 N 5.31 -7.62 0.00 0.00 -0.58 -1.01 -1.78 120.64 114.97 1kgl n GLU 122 Ca -0.07 0.80 0.00 0.00 -0.42 0.00 0.00 57.16 57.47 1kgl n GLU 122 Cb 0.50 -5.83 0.00 0.00 -0.57 0.00 0.00 31.44 25.53 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 -1.97 1.41 3.65 0.62 0.00 -1.24 -5.00 105.19 102.66 1kgl n GLY 123 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 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 3.41 -0.25 1.61 1.01 -0.73 -4.96 120.40 120.49 1kgl s VAL 124 Ca 0.00 0.48 -0.07 0.00 0.00 0.00 0.00 61.98 62.40 1kgl s VAL 124 Cb 0.00 -3.34 -0.02 0.00 0.00 0.00 0.00 36.38 33.01 1kgl s VAL 124 CO 0.00 -0.08 0.05 -0.89 0.00 0.00 0.00 175.10 174.18 1kgl s THR 125 N 4.69 4.11 -0.19 3.92 2.01 -1.26 -1.72 115.64 127.19 1kgl s THR 125 Ca 0.79 -0.26 -0.16 0.00 0.31 0.00 0.00 61.69 62.37 1kgl s THR 125 Cb -0.34 -2.92 -0.04 0.00 0.01 0.00 0.00 72.50 69.20 1kgl s THR 125 CO 0.33 0.34 0.39 0.00 -0.69 0.00 0.00 174.62 174.99 1kgl s LYS 127 N 1.17 4.13 -0.03 0.00 1.02 -1.26 -0.98 119.74 123.79 1kgl s LYS 127 Ca 0.19 -0.25 0.04 0.00 0.02 0.00 0.00 55.97 55.98 1kgl s LYS 127 Cb -0.15 -3.46 -0.01 0.00 -0.52 0.00 0.00 37.83 33.70 1kgl s LYS 127 CO 0.08 0.20 -0.15 -0.65 -0.92 0.00 0.00 175.35 173.90 1kgl s GLN 128 N 0.65 1.47 -0.13 1.68 -0.21 -0.13 -1.79 119.66 121.20 1kgl s GLN 128 Ca 0.08 -0.55 -0.00 0.00 0.02 0.00 0.00 55.36 54.91 1kgl s GLN 128 Cb -0.12 -1.33 -0.02 0.00 1.00 0.00 0.00 33.01 32.54 1kgl s GLN 128 CO 0.01 0.26 -0.12 0.08 -2.12 0.00 0.00 175.29 173.40 1kgl s VAL 129 N -0.09 3.20 -0.09 1.09 1.01 -1.20 -0.83 120.40 123.49 1kgl s VAL 129 Ca 0.00 -0.62 0.02 0.00 0.00 0.00 0.00 61.98 61.38 1kgl s VAL 129 Cb -0.09 -2.34 0.01 0.00 0.00 0.00 0.00 36.38 33.96 1kgl s VAL 129 CO 0.01 0.53 -0.13 -0.36 0.00 0.00 0.00 175.10 175.15 1kgl s PHE 130 N 0.23 1.65 -0.24 5.22 0.40 -0.09 -0.02 117.98 125.13 1kgl s PHE 130 Ca -0.08 -0.70 -0.13 0.00 -0.60 0.00 0.00 56.93 55.43 1kgl s PHE 130 Cb -0.15 -1.22 -0.04 0.00 0.51 0.00 0.00 43.02 42.12 1kgl s PHE 130 CO 0.05 -0.37 0.26 0.21 0.70 0.00 0.00 175.22 176.07 1kgl s LYS 131 N 0.89 4.07 -0.18 0.44 2.47 0.54 -0.15 119.74 127.82 1kgl s LYS 131 Ca -0.10 -0.10 -0.29 0.00 -1.56 0.00 0.00 55.97 53.92 1kgl s LYS 131 Cb -0.15 -3.58 -0.03 0.00 -1.46 0.00 0.00 37.83 32.61 1kgl s LYS 131 CO 0.01 -0.06 1.66 0.21 0.16 0.00 0.00 175.35 177.32 1kgl s LYS 132 N 1.42 3.85 -0.17 4.03 2.20 0.14 -1.25 119.74 129.96 1kgl s LYS 132 Ca 0.12 1.80 0.05 0.00 -0.36 0.00 0.00 55.97 57.58 1kgl s LYS 132 Cb -0.15 -4.04 -0.14 0.00 -1.51 0.00 0.00 37.83 31.99 1kgl s LYS 132 CO 0.07 -1.23 -0.10 1.33 -0.36 0.00 0.00 175.35 175.06 1kgl n VAL 133 N 6.26 1.04 -1.50 4.02 0.24 -0.27 -5.00 118.33 123.13 1kgl n VAL 133 Ca 0.19 -0.47 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 1kgl n VAL 133 Cb 0.45 -0.99 0.00 0.00 -1.47 0.00 0.00 33.84 31.82 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26