#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 4.45 0.44 0.03 0.04 -1.25 -3.88 135.00 134.82 1kgl s PRO 1 Ca 0.00 1.76 -0.21 0.00 0.04 0.00 0.00 61.00 62.59 1kgl s PRO 1 Cb 0.00 -3.34 -0.10 0.00 0.04 0.00 0.00 34.50 31.10 1kgl s PRO 1 CO 0.00 -0.23 0.97 0.14 0.04 0.00 0.00 177.00 177.93 1kgl s VAL 2 N 0.94 4.22 -0.53 -0.36 -7.23 -1.26 -5.03 120.40 111.14 1kgl s VAL 2 Ca 0.58 1.41 -0.23 0.00 -1.81 0.00 0.00 61.98 61.92 1kgl s VAL 2 Cb -0.29 -3.58 0.04 0.00 0.56 0.00 0.00 36.38 33.10 1kgl s VAL 2 CO 0.30 -0.27 0.89 -0.62 -0.31 0.00 0.00 175.10 175.08 1kgl s ASP 3 N -2.09 6.33 0.00 4.85 2.15 -1.26 -4.95 116.67 121.71 1kgl s ASP 3 Ca 0.63 -0.39 0.28 0.00 0.43 0.00 0.00 52.55 53.50 1kgl s ASP 3 Cb -0.12 -2.41 1.49 0.00 -0.30 0.00 0.00 42.92 41.58 1kgl s ASP 3 CO 0.16 -1.15 1.98 0.49 -0.17 0.00 0.00 175.17 176.48 1kgl n PHE 4 N 7.22 0.01 -1.57 -5.34 3.72 -1.26 -4.96 117.46 115.29 1kgl n PHE 4 Ca 0.01 -0.01 -0.41 0.00 -0.05 0.00 0.00 57.45 56.99 1kgl n PHE 4 Cb 0.47 0.00 -0.04 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 -0.56 2.78 0.00 4.37 3.02 -1.26 -4.51 115.26 119.09 1kgl n ASN 5 Ca 0.21 -0.04 0.00 0.00 -0.03 0.00 0.00 54.58 54.72 1kgl n ASN 5 Cb 0.19 -1.53 0.00 0.00 -0.61 0.00 0.00 39.78 37.82 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 5.94 -0.00 3.47 7.41 0.00 -0.70 -5.01 105.19 116.30 1kgl n GLY 6 Ca 0.34 -1.26 -0.37 0.00 0.00 0.00 0.00 46.02 44.73 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 3.10 -0.24 1.61 6.14 -0.00 -0.89 117.35 125.08 1kgl s TYR 7 Ca 0.00 -0.35 0.02 0.00 0.64 0.00 0.00 57.07 57.38 1kgl s TYR 7 Cb 0.00 -2.24 0.05 0.00 0.42 0.00 0.00 41.96 40.18 1kgl s TYR 7 CO 0.00 -0.31 -0.13 -1.58 0.64 0.00 0.00 175.55 174.17 1kgl s TRP 8 N 1.56 3.11 0.03 4.97 0.52 0.74 -0.83 118.94 129.04 1kgl s TRP 8 Ca 0.06 -2.07 -0.16 0.00 0.02 0.00 0.00 56.10 53.95 1kgl s TRP 8 Cb -0.15 -1.94 -0.06 0.00 -1.15 0.00 0.00 33.47 30.17 1kgl s TRP 8 CO 0.04 -0.85 0.46 -1.59 0.02 0.00 0.00 176.95 175.03 1kgl s LYS 9 N 1.17 4.00 -0.07 4.98 -2.85 0.01 -0.61 119.74 126.37 1kgl s LYS 9 Ca -0.04 0.50 -0.30 0.00 -1.00 0.00 0.00 55.97 55.13 1kgl s LYS 9 Cb -0.18 -3.21 -0.04 0.00 -2.06 0.00 0.00 37.83 32.35 1kgl s LYS 9 CO -0.07 0.67 1.30 1.41 0.10 0.00 0.00 175.35 178.76 1kgl s MET 10 N -1.14 4.29 -0.15 1.78 -2.45 -1.11 -0.19 119.30 120.32 1kgl s MET 10 Ca 0.26 1.78 -0.20 0.00 -1.25 0.00 0.00 55.69 56.29 1kgl s MET 10 Cb -0.17 -3.64 -0.17 0.00 1.25 0.00 0.00 34.83 32.09 1kgl s MET 10 CO 0.15 -0.57 0.38 -0.07 1.05 0.00 0.00 175.02 175.96 1kgl h LEU 11 N 8.75 0.00 -8.24 4.11 3.38 -0.93 -3.48 115.31 118.90 1kgl h LEU 11 Ca -0.34 -0.58 -0.22 0.00 0.09 0.00 0.00 57.88 56.83 1kgl h LEU 11 Cb 1.15 0.00 -0.18 0.00 0.09 0.00 0.00 40.66 41.72 1kgl h LEU 11 CO 0.91 1.04 -0.71 -0.94 0.09 0.00 0.00 178.44 178.83 1kgl s SER 12 N -6.25 0.82 -0.21 -0.43 1.04 -1.18 -5.00 113.70 102.49 1kgl s SER 12 Ca -0.18 -0.75 -0.04 0.00 0.48 0.00 0.00 55.95 55.46 1kgl s SER 12 Cb 0.01 0.08 0.07 0.00 0.10 0.00 0.00 66.02 66.28 1kgl s SER 12 CO 0.50 -0.35 0.09 0.21 0.98 0.00 0.00 173.24 174.67 1kgl s ASN 13 N -2.20 2.83 -0.17 7.02 2.47 -1.26 -2.69 114.94 120.93 1kgl s ASN 13 Ca -0.02 -0.87 0.00 0.00 0.42 0.00 0.00 52.86 52.39 1kgl s ASN 13 Cb -0.03 -0.36 0.01 0.00 -1.45 0.00 0.00 41.25 39.42 1kgl s ASN 13 CO -0.03 -0.37 -0.17 -0.70 -3.72 0.00 0.00 177.10 172.11 1kgl s GLU 14 N 2.06 3.10 -1.38 0.43 2.12 -0.32 -4.73 118.70 119.98 1kgl s GLU 14 Ca 0.04 -0.79 -0.02 0.00 0.36 0.00 0.00 54.97 54.56 1kgl s GLU 14 Cb -0.16 -2.63 0.00 0.00 0.26 0.00 0.00 34.13 31.60 1kgl s GLU 14 CO -0.17 -0.13 0.29 -1.71 -0.54 0.00 0.00 175.26 173.00 1kgl n ASN 15 N 4.45 -5.27 0.00 -1.70 5.15 -1.26 -1.03 115.26 115.60 1kgl n ASN 15 Ca -0.20 -0.14 -0.17 0.00 -0.60 0.00 0.00 54.58 53.46 1kgl n ASN 15 Cb 0.51 -4.21 -0.14 0.00 -0.53 0.00 0.00 39.78 35.41 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 -0.67 0.34 -0.93 1.20 3.57 -1.91 -2.38 116.94 116.15 1kgl h PHE 16 Ca -0.43 -0.24 0.04 0.00 3.53 0.00 0.00 57.97 60.87 1kgl h PHE 16 Cb 1.31 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 39.97 1kgl h PHE 16 CO 0.45 1.16 0.61 0.93 -2.23 0.00 0.00 178.31 179.24 1kgl h GLU 17 N -0.58 1.12 -0.48 1.11 5.08 -1.94 -0.03 114.58 118.87 1kgl h GLU 17 Ca -0.08 -0.07 -0.12 0.00 -1.00 0.00 0.00 59.36 58.10 1kgl h GLU 17 Cb 1.36 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 1kgl h GLU 17 CO 0.09 0.74 -0.15 1.49 -1.00 0.00 0.00 179.01 180.18 1kgl h GLU 18 N 1.15 0.94 -0.24 2.33 4.81 -2.00 -1.26 114.58 120.32 1kgl h GLU 18 Ca 0.38 -0.38 0.04 0.00 -0.13 0.00 0.00 59.36 59.27 1kgl h GLU 18 Cb 0.05 -0.04 -0.04 0.00 0.63 0.00 0.00 28.75 29.35 1kgl h GLU 18 CO -0.12 1.04 0.02 -0.92 -0.73 0.00 0.00 179.01 178.30 1kgl h TYR 19 N 0.79 0.02 -0.55 0.92 3.20 -1.21 -2.19 116.97 117.96 1kgl h TYR 19 Ca 0.12 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.93 1kgl h TYR 19 Cb 0.72 0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.99 1kgl h TYR 19 CO 0.05 -0.02 0.06 -0.07 -1.64 0.00 0.00 178.16 176.54 1kgl h LEU 20 N 0.10 0.85 -0.55 2.82 3.38 -1.04 -2.45 115.31 118.42 1kgl h LEU 20 Ca 0.11 -0.19 0.10 0.00 0.09 0.00 0.00 57.88 57.99 1kgl h LEU 20 Cb 0.13 -0.22 -0.08 0.00 0.09 0.00 0.00 40.66 40.58 1kgl h LEU 20 CO -0.17 0.88 0.09 -0.09 0.09 0.00 0.00 178.44 179.24 1kgl h ARG 21 N 0.84 0.22 0.00 1.13 2.43 -1.23 -1.86 114.38 115.90 1kgl h ARG 21 Ca 0.17 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1kgl h ARG 21 Cb 0.42 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.92 1kgl h ARG 21 CO 0.01 0.14 0.00 0.00 -1.51 0.00 0.00 179.97 178.62 1kgl h ALA 22 N 1.45 1.00 -0.18 2.80 0.00 -1.11 -2.56 119.26 120.65 1kgl h ALA 22 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1kgl h ALA 22 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1kgl h ALA 22 CO -0.38 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.15 1kgl n LEU 23 N -2.85 1.91 -2.66 0.00 4.77 -0.89 -4.72 117.00 112.56 1kgl n LEU 23 Ca -0.02 -0.79 -0.13 0.00 -0.03 0.00 0.00 56.01 55.04 1kgl n LEU 23 Cb 0.11 -0.12 0.06 0.00 -2.33 0.00 0.00 43.42 41.14 1kgl n LEU 23 CO 0.19 0.40 0.11 -0.67 -1.33 0.00 0.00 177.39 176.08 1kgl n ASP 24 N 0.49 -3.04 -4.85 -1.43 2.03 -0.96 -4.81 116.55 103.97 1kgl n ASP 24 Ca 0.17 -0.41 -0.36 0.00 0.52 0.00 0.00 54.79 54.70 1kgl n ASP 24 Cb 0.37 -3.66 -0.06 0.00 -0.72 0.00 0.00 41.12 37.05 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 -3.24 5.09 0.72 5.18 1.01 -0.75 -4.96 120.40 123.44 1kgl s VAL 25 Ca 0.14 0.61 -0.15 0.00 0.00 0.00 0.00 61.98 62.58 1kgl s VAL 25 Cb -0.06 -3.66 0.03 0.00 0.00 0.00 0.00 36.38 32.69 1kgl s VAL 25 CO 0.50 0.44 1.18 0.54 0.00 0.00 0.00 175.10 177.75 1kgl s ASN 26 N -1.42 4.40 0.15 3.32 2.20 -1.26 -4.62 114.94 117.71 1kgl s ASN 26 Ca 0.28 2.25 -0.16 0.00 -0.94 0.00 0.00 52.86 54.28 1kgl s ASN 26 Cb -0.15 -2.58 0.00 0.00 -2.00 0.00 0.00 41.25 36.53 1kgl s ASN 26 CO 0.15 -2.12 1.79 0.58 -2.94 0.00 0.00 177.10 174.57 1kgl h VAL 27 N -0.27 1.11 -0.24 3.54 2.07 -1.99 -2.16 116.25 118.32 1kgl h VAL 27 Ca -0.47 -0.24 0.05 0.00 0.82 0.00 0.00 66.70 66.86 1kgl h VAL 27 Cb 1.28 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 31.58 1kgl h VAL 27 CO 0.51 0.11 -0.07 0.00 0.02 0.00 0.00 177.57 178.13 1kgl h ALA 28 N 1.12 0.14 -0.41 1.67 0.00 -2.00 -1.44 119.26 118.35 1kgl h ALA 28 Ca 0.14 0.09 -0.05 0.00 0.00 0.00 0.00 54.91 55.09 1kgl h ALA 28 Cb -0.03 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1kgl h ALA 28 CO -0.03 -0.49 0.02 1.25 0.00 0.00 0.00 179.25 180.01 1kgl h LEU 29 N -0.02 0.60 -0.83 0.00 5.85 -1.95 -0.70 115.31 118.26 1kgl h LEU 29 Ca 0.12 -0.12 0.06 0.00 0.84 0.00 0.00 57.88 58.78 1kgl h LEU 29 Cb 0.20 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 1kgl h LEU 29 CO -0.26 0.66 0.51 0.03 -0.34 0.00 0.00 178.44 179.03 1kgl h ARG 30 N 0.61 0.90 -0.29 1.25 3.08 -1.23 0.31 114.38 119.02 1kgl h ARG 30 Ca 0.13 -0.05 -0.09 0.00 0.07 0.00 0.00 59.98 60.04 1kgl h ARG 30 Cb 0.35 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.19 1kgl h ARG 30 CO 0.01 0.60 -0.16 0.87 -1.07 0.00 0.00 179.97 180.22 1kgl h LYS 31 N 0.93 0.61 0.53 0.04 1.79 -1.02 -2.96 116.57 116.49 1kgl h LYS 31 Ca 0.36 -0.28 -0.03 0.00 -2.18 0.00 0.00 60.65 58.53 1kgl h LYS 31 Cb 0.17 -0.01 0.01 0.00 -1.58 0.00 0.00 32.23 30.81 1kgl h LYS 31 CO -0.17 0.86 -0.26 0.82 -1.08 0.00 0.00 179.45 179.62 1kgl h ILE 32 N 0.36 0.40 -0.44 1.86 2.04 -1.13 -3.01 117.51 117.59 1kgl h ILE 32 Ca 0.06 -0.30 -0.02 0.00 1.00 0.00 0.00 64.86 65.60 1kgl h ILE 32 Cb 0.68 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 37.25 1kgl h ILE 32 CO 0.05 0.04 0.17 0.00 0.00 0.00 0.00 178.15 178.41 1kgl h ALA 33 N -0.57 1.49 -0.00 1.87 0.00 -1.07 -2.02 119.26 118.95 1kgl h ALA 33 Ca -0.07 -0.12 -0.12 0.00 0.00 0.00 0.00 54.91 54.60 1kgl h ALA 33 Cb 0.62 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 1kgl h ALA 33 CO 0.12 0.40 -0.56 -0.97 0.00 0.00 0.00 179.25 178.23 1kgl h ASN 34 N 0.62 0.02 0.58 0.00 -1.24 -1.64 -3.24 115.58 110.67 1kgl h ASN 34 Ca 0.15 -0.01 -0.14 0.00 0.71 0.00 0.00 56.30 57.01 1kgl h ASN 34 Cb 0.13 -0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.15 1kgl h ASN 34 CO -0.02 0.58 -0.64 -0.07 -1.29 0.00 0.00 177.43 175.99 1kgl h LEU 35 N 0.01 0.07 -9.85 0.34 3.38 -1.34 -3.47 115.31 104.46 1kgl h LEU 35 Ca -0.01 -0.04 -0.51 0.00 0.09 0.00 0.00 57.88 57.41 1kgl h LEU 35 Cb 1.00 -0.02 0.04 0.00 0.09 0.00 0.00 40.66 41.77 1kgl h LEU 35 CO 0.07 0.69 0.55 -0.76 0.09 0.00 0.00 178.44 179.08 1kgl s LEU 36 N -7.63 4.48 -0.59 1.67 1.43 -0.79 -5.04 118.68 112.20 1kgl s LEU 36 Ca -0.02 2.45 -0.19 0.00 -1.03 0.00 0.00 54.13 55.34 1kgl s LEU 36 Cb 0.12 -3.66 0.10 0.00 0.03 0.00 0.00 46.19 42.78 1kgl s LEU 36 CO 0.78 -0.34 0.72 -0.54 0.23 0.00 0.00 176.35 177.20 1kgl s LYS 37 N -1.65 3.06 0.71 1.70 -0.14 -1.26 -4.98 119.74 117.17 1kgl s LYS 37 Ca 0.47 -1.24 -0.13 0.00 -1.36 0.00 0.00 55.97 53.71 1kgl s LYS 37 Cb -0.35 -4.25 0.03 0.00 -1.68 0.00 0.00 37.83 31.57 1kgl s LYS 37 CO 0.46 -1.55 1.10 -1.25 -0.76 0.00 0.00 175.35 173.36 1kgl s PRO 38 N 2.82 2.55 -0.14 -1.68 0.04 -1.26 -4.82 135.00 132.50 1kgl s PRO 38 Ca 0.13 1.29 -0.00 0.00 0.04 0.00 0.00 61.00 62.46 1kgl s PRO 38 Cb -0.23 -1.93 0.03 0.00 0.04 0.00 0.00 34.50 32.41 1kgl s PRO 38 CO 0.07 -1.43 -0.08 -0.51 0.04 0.00 0.00 177.00 175.09 1kgl s ASP 39 N -2.95 2.56 -0.48 6.66 -0.00 0.03 -2.74 116.67 119.75 1kgl s ASP 39 Ca 0.64 -0.49 -0.25 0.00 -0.00 0.00 0.00 52.55 52.46 1kgl s ASP 39 Cb -0.19 -0.95 0.03 0.00 -0.00 0.00 0.00 42.92 41.81 1kgl s ASP 39 CO 0.48 -0.13 0.90 -0.54 -0.00 0.00 0.00 175.17 175.88 1kgl s LYS 40 N 1.62 3.47 -0.46 8.23 1.02 0.22 -0.43 119.74 133.41 1kgl s LYS 40 Ca 0.03 0.02 -0.17 0.00 0.02 0.00 0.00 55.97 55.87 1kgl s LYS 40 Cb -0.14 -3.95 0.05 0.00 -0.52 0.00 0.00 37.83 33.27 1kgl s LYS 40 CO -0.09 -1.25 0.49 -2.00 -0.92 0.00 0.00 175.35 171.58 1kgl s GLU 41 N 3.69 3.08 -0.20 1.68 2.12 -0.19 -0.18 118.70 128.68 1kgl s GLU 41 Ca 0.34 -0.94 -0.08 0.00 0.36 0.00 0.00 54.97 54.66 1kgl s GLU 41 Cb -0.11 -4.05 -0.04 0.00 0.26 0.00 0.00 34.13 30.19 1kgl s GLU 41 CO 0.24 -1.01 0.07 0.42 -0.54 0.00 0.00 175.26 174.44 1kgl s ILE 42 N 2.18 4.71 -0.34 -3.70 1.01 -0.07 -1.13 121.20 123.85 1kgl s ILE 42 Ca 0.11 -0.06 -0.04 0.00 0.00 0.00 0.00 60.65 60.67 1kgl s ILE 42 Cb -0.19 -3.14 0.06 0.00 0.01 0.00 0.00 42.46 39.19 1kgl s ILE 42 CO 0.11 0.42 0.08 -0.69 0.00 0.00 0.00 174.94 174.87 1kgl s VAL 43 N 0.70 3.36 -0.59 2.92 1.01 -0.58 -1.71 120.40 125.51 1kgl s VAL 43 Ca 0.04 -1.43 -0.13 0.00 0.00 0.00 0.00 61.98 60.45 1kgl s VAL 43 Cb -0.13 -3.00 0.15 0.00 0.00 0.00 0.00 36.38 33.40 1kgl s VAL 43 CO 0.02 -0.26 0.51 -1.58 0.00 0.00 0.00 175.10 173.79 1kgl s GLN 44 N 1.29 2.97 -1.19 2.72 0.74 -1.26 -0.81 119.66 124.11 1kgl s GLN 44 Ca -0.01 -1.93 -0.12 0.00 0.05 0.00 0.00 55.36 53.36 1kgl s GLN 44 Cb -0.20 -4.20 0.20 0.00 1.10 0.00 0.00 33.01 29.91 1kgl s GLN 44 CO -0.00 -1.28 1.42 -3.47 -0.55 0.00 0.00 175.29 171.41 1kgl n ASP 45 N 4.80 5.33 0.00 6.67 2.03 0.42 -4.87 116.55 130.94 1kgl n ASP 45 Ca -0.05 -3.03 0.00 0.00 0.52 0.00 0.00 54.79 52.23 1kgl n ASP 45 Cb 0.42 -1.50 0.00 0.00 -0.72 0.00 0.00 41.12 39.31 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 3.49 1.23 0.11 0.27 0.00 -1.26 -1.90 105.19 107.13 1kgl n GLY 46 Ca 0.34 0.24 -0.00 0.00 0.00 0.00 0.00 46.02 46.60 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 -3.16 1.61 2.03 -1.95 -3.46 116.42 111.49 1kgl h ASP 47 Ca 0.00 0.00 -0.56 0.00 -0.73 0.00 0.00 57.03 55.74 1kgl h ASP 47 Cb 0.00 0.00 -0.08 0.00 -0.83 0.00 0.00 39.33 38.42 1kgl h ASP 47 CO 0.00 0.62 0.90 -2.28 -1.03 0.00 0.00 179.24 177.45 1kgl s HIS 48 N -2.90 2.63 -0.21 4.15 2.46 -0.80 -1.21 115.29 119.41 1kgl s HIS 48 Ca 0.02 0.31 -0.05 0.00 0.47 0.00 0.00 55.06 55.81 1kgl s HIS 48 Cb 0.08 -4.44 -0.02 0.00 -0.13 0.00 0.00 32.58 28.08 1kgl s HIS 48 CO 0.78 -1.57 -0.01 1.41 -2.47 0.00 0.00 174.74 172.88 1kgl s MET 49 N 4.80 3.51 -0.45 2.88 1.75 0.70 -0.44 119.30 132.05 1kgl s MET 49 Ca 0.40 -0.57 -0.01 0.00 -1.25 0.00 0.00 55.69 54.26 1kgl s MET 49 Cb -0.08 -3.07 0.12 0.00 2.84 0.00 0.00 34.83 34.64 1kgl s MET 49 CO 0.24 -0.10 0.24 0.42 -0.65 0.00 0.00 175.02 175.16 1kgl s ILE 50 N 1.28 3.18 -0.45 10.11 1.01 0.01 -1.82 121.20 134.51 1kgl s ILE 50 Ca 0.04 -2.38 -0.21 0.00 0.00 0.00 0.00 60.65 58.10 1kgl s ILE 50 Cb -0.15 -3.18 0.03 0.00 0.01 0.00 0.00 42.46 39.18 1kgl s ILE 50 CO 0.00 -0.73 0.66 -0.63 0.00 0.00 0.00 174.94 174.25 1kgl s ILE 51 N 0.75 4.80 -0.54 2.92 1.01 -0.16 -1.52 121.20 128.46 1kgl s ILE 51 Ca 0.11 0.09 -0.13 0.00 0.00 0.00 0.00 60.65 60.72 1kgl s ILE 51 Cb -0.22 -4.24 0.13 0.00 0.01 0.00 0.00 42.46 38.15 1kgl s ILE 51 CO -0.04 -0.65 0.46 -0.13 0.00 0.00 0.00 174.94 174.58 1kgl s ARG 52 N 2.89 2.84 -0.73 2.79 0.52 -0.29 -0.72 118.95 126.25 1kgl s ARG 52 Ca 0.23 -1.81 -0.23 0.00 -0.52 0.00 0.00 55.73 53.40 1kgl s ARG 52 Cb -0.14 -4.16 0.07 0.00 0.52 0.00 0.00 34.95 31.23 1kgl s ARG 52 CO 0.19 -1.28 1.08 0.99 0.02 0.00 0.00 175.30 176.30 1kgl s THR 53 N 1.36 4.22 -0.34 0.02 2.01 0.02 -1.03 115.64 121.91 1kgl s THR 53 Ca 0.05 -0.39 -0.16 0.00 0.31 0.00 0.00 61.69 61.51 1kgl s THR 53 Cb -0.27 -4.77 -0.01 0.00 0.01 0.00 0.00 72.50 67.46 1kgl s THR 53 CO 0.01 -1.58 0.41 -0.76 -0.69 0.00 0.00 174.62 172.01 1kgl s LEU 54 N 4.30 4.39 0.07 4.42 1.43 0.43 -0.64 118.68 133.08 1kgl s LEU 54 Ca 0.28 -0.14 0.04 0.00 -1.03 0.00 0.00 54.13 53.28 1kgl s LEU 54 Cb -0.12 -2.42 -0.03 0.00 0.03 0.00 0.00 46.19 43.64 1kgl s LEU 54 CO 0.07 -0.38 -0.10 -0.55 0.23 0.00 0.00 176.35 175.62 1kgl s SER 55 N 1.73 1.32 0.47 2.29 0.15 -1.21 -0.79 113.70 117.66 1kgl s SER 55 Ca 0.14 -0.69 0.16 0.00 0.70 0.00 0.00 55.95 56.26 1kgl s SER 55 Cb -0.16 0.01 1.11 0.00 -1.71 0.00 0.00 66.02 65.26 1kgl s SER 55 CO 0.12 -0.21 2.03 0.71 1.20 0.00 0.00 173.24 177.09 1kgl h THR 56 N 3.99 1.04 0.00 6.45 1.35 -1.97 -3.09 112.91 120.68 1kgl h THR 56 Ca -0.38 -0.51 -0.01 0.00 -0.55 0.00 0.00 66.41 64.96 1kgl h THR 56 Cb 1.19 1.28 0.00 0.00 -1.73 0.00 0.00 68.15 68.89 1kgl h THR 56 CO 0.47 0.14 -0.05 0.15 -0.25 0.00 0.00 175.52 175.98 1kgl h PHE 57 N 0.00 0.05 -2.44 4.73 3.04 -2.00 -3.48 116.94 116.84 1kgl h PHE 57 Ca -0.00 -0.03 -0.08 0.00 3.98 0.00 0.00 57.97 61.84 1kgl h PHE 57 Cb 0.27 -0.01 -0.24 0.00 2.56 0.00 0.00 35.95 38.53 1kgl h PHE 57 CO 0.00 0.83 -0.14 0.50 -2.02 0.00 0.00 178.31 177.48 1kgl s ARG 58 N -3.04 0.56 -0.30 1.11 3.52 -1.17 -5.14 118.95 114.49 1kgl s ARG 58 Ca -0.17 0.84 -0.24 0.00 -0.13 0.00 0.00 55.73 56.03 1kgl s ARG 58 Cb -0.01 0.17 0.00 0.00 -1.56 0.00 0.00 34.95 33.55 1kgl s ARG 58 CO 0.70 -0.11 0.81 -0.80 -0.81 0.00 0.00 175.30 175.08 1kgl s ASN 59 N 0.88 6.70 -0.43 -2.12 -0.87 -1.25 -3.32 114.94 114.52 1kgl s ASN 59 Ca -0.05 0.72 -0.10 0.00 -1.57 0.00 0.00 52.86 51.86 1kgl s ASN 59 Cb -0.05 -2.42 0.09 0.00 -0.02 0.00 0.00 41.25 38.84 1kgl s ASN 59 CO -0.07 -0.63 0.29 -0.47 -2.57 0.00 0.00 177.10 173.65 1kgl s TYR 60 N 3.00 3.35 -0.23 2.20 5.04 0.19 -4.95 117.35 125.94 1kgl s TYR 60 Ca 0.34 -1.54 -0.13 0.00 -2.44 0.00 0.00 57.07 53.29 1kgl s TYR 60 Cb -0.14 -3.08 -0.05 0.00 0.35 0.00 0.00 41.96 39.04 1kgl s TYR 60 CO 0.12 -0.87 0.26 0.42 -1.34 0.00 0.00 175.55 174.14 1kgl s ILE 61 N 1.43 5.28 -0.42 3.14 1.09 -1.26 -0.80 121.20 129.67 1kgl s ILE 61 Ca 0.04 0.39 -0.13 0.00 -1.10 0.00 0.00 60.65 59.85 1kgl s ILE 61 Cb -0.24 -3.60 0.05 0.00 -1.06 0.00 0.00 42.46 37.62 1kgl s ILE 61 CO 0.02 0.29 0.29 -0.04 -0.10 0.00 0.00 174.94 175.40 1kgl s MET 62 N 1.30 2.84 -0.35 2.79 -1.94 0.10 -4.99 119.30 119.06 1kgl s MET 62 Ca 0.12 -1.24 -0.08 0.00 -1.71 0.00 0.00 55.69 52.78 1kgl s MET 62 Cb -0.14 -3.90 0.03 0.00 2.01 0.00 0.00 34.83 32.83 1kgl s MET 62 CO 0.07 -0.87 0.13 0.34 -0.01 0.00 0.00 175.02 174.68 1kgl s ASP 63 N 2.01 5.42 0.13 3.03 -1.08 -1.26 -0.99 116.67 123.94 1kgl s ASP 63 Ca 0.03 -1.08 -0.17 0.00 -0.52 0.00 0.00 52.55 50.82 1kgl s ASP 63 Cb -0.22 -1.91 0.04 0.00 -1.46 0.00 0.00 42.92 39.37 1kgl s ASP 63 CO 0.06 -0.34 0.43 0.72 0.52 0.00 0.00 175.17 176.56 1kgl s PHE 64 N 1.45 -0.23 -0.12 -5.34 -0.12 -0.76 -5.03 117.98 107.83 1kgl s PHE 64 Ca -0.00 -0.08 -0.06 0.00 -0.05 0.00 0.00 56.93 56.74 1kgl s PHE 64 Cb -0.19 0.29 -0.04 0.00 -0.63 0.00 0.00 43.02 42.45 1kgl s PHE 64 CO 0.04 -0.73 0.10 -0.65 -0.05 0.00 0.00 175.22 173.93 1kgl s GLN 65 N -3.80 3.45 0.19 1.99 -0.21 -1.26 -0.21 119.66 119.80 1kgl s GLN 65 Ca 0.03 -0.22 -0.30 0.00 0.02 0.00 0.00 55.36 54.89 1kgl s GLN 65 Cb 0.01 -3.12 -0.09 0.00 1.00 0.00 0.00 33.01 30.81 1kgl s GLN 65 CO -0.12 0.68 1.36 0.08 -2.12 0.00 0.00 175.29 175.17 1kgl s VAL 66 N -0.75 3.08 0.00 1.09 1.01 -0.35 -2.65 120.40 121.83 1kgl s VAL 66 Ca 0.13 0.86 0.00 0.00 0.00 0.00 0.00 61.98 62.97 1kgl s VAL 66 Cb -0.12 -3.55 0.00 0.00 0.00 0.00 0.00 36.38 32.71 1kgl s VAL 66 CO 0.03 0.12 0.00 0.61 0.00 0.00 0.00 175.10 175.85 1kgl n GLY 67 N 2.59 2.91 3.74 4.51 0.00 0.90 -4.99 105.19 114.85 1kgl n GLY 67 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.39 3.75 -0.63 1.61 3.01 -1.08 -4.85 119.74 121.15 1kgl s LYS 68 Ca 0.00 -0.25 -0.26 0.00 -1.01 0.00 0.00 55.97 54.45 1kgl s LYS 68 Cb 0.00 -3.21 0.04 0.00 -1.01 0.00 0.00 37.83 33.65 1kgl s LYS 68 CO 0.00 0.49 1.11 -2.00 0.51 0.00 0.00 175.35 175.46 1kgl s GLU 69 N -0.22 3.30 -0.06 1.68 2.12 -1.26 -4.19 118.70 120.08 1kgl s GLU 69 Ca 0.09 -0.22 0.03 0.00 0.36 0.00 0.00 54.97 55.23 1kgl s GLU 69 Cb -0.12 -4.11 -0.02 0.00 0.26 0.00 0.00 34.13 30.14 1kgl s GLU 69 CO 0.01 -1.79 -0.14 -0.59 -0.54 0.00 0.00 175.26 172.21 1kgl s PHE 70 N 4.77 2.73 -0.72 5.30 -0.71 -0.34 -4.82 117.98 124.19 1kgl s PHE 70 Ca 0.34 -0.21 -0.26 0.00 -1.04 0.00 0.00 56.93 55.76 1kgl s PHE 70 Cb -0.11 -1.66 -0.03 0.00 -1.21 0.00 0.00 43.02 40.02 1kgl s PHE 70 CO 0.18 0.14 1.88 -1.83 -1.34 0.00 0.00 175.22 174.26 1kgl s GLU 71 N -0.60 2.61 -0.39 1.99 -1.05 -1.26 -0.29 118.70 119.72 1kgl s GLU 71 Ca 0.09 0.28 -0.21 0.00 -0.15 0.00 0.00 54.97 54.97 1kgl s GLU 71 Cb -0.11 -4.63 0.01 0.00 -0.44 0.00 0.00 34.13 28.96 1kgl s GLU 71 CO 0.01 -2.95 0.69 -2.00 0.95 0.00 0.00 175.26 171.97 1kgl s GLU 72 N 7.00 3.59 -0.50 -4.83 2.12 0.04 -4.89 118.70 121.23 1kgl s GLU 72 Ca 0.68 0.01 -0.27 0.00 0.36 0.00 0.00 54.97 55.75 1kgl s GLU 72 Cb -0.10 -3.85 0.03 0.00 0.26 0.00 0.00 34.13 30.46 1kgl s GLU 72 CO 0.13 -0.87 1.06 0.34 -0.54 0.00 0.00 175.26 175.39 1kgl s ASP 73 N 1.89 6.52 -1.00 -1.70 -1.08 -1.26 -1.02 116.67 119.02 1kgl s ASP 73 Ca 0.26 0.19 -0.07 0.00 -0.52 0.00 0.00 52.55 52.42 1kgl s ASP 73 Cb -0.14 -2.51 -0.03 0.00 -1.46 0.00 0.00 42.92 38.78 1kgl s ASP 73 CO 0.17 -1.24 2.88 0.18 0.52 0.00 0.00 175.17 177.68 1kgl n LEU 74 N 7.73 7.45 -4.71 -1.34 4.32 -0.88 -4.91 117.00 124.67 1kgl n LEU 74 Ca 0.08 -4.25 -0.42 0.00 -0.02 0.00 0.00 56.01 51.40 1kgl n LEU 74 Cb 0.49 -1.41 -0.03 0.00 -1.62 0.00 0.00 43.42 40.85 1kgl n LEU 74 CO 0.69 1.94 0.76 0.28 -1.22 0.00 0.00 177.39 179.83 1kgl s THR 75 N 0.08 4.62 0.00 -5.08 -1.32 -1.26 -1.34 115.64 111.34 1kgl s THR 75 Ca 0.62 1.89 0.00 0.00 -1.21 0.00 0.00 61.69 62.99 1kgl s THR 75 Cb 0.25 -4.21 0.00 0.00 -1.51 0.00 0.00 72.50 67.03 1kgl s THR 75 CO -0.09 0.12 0.00 0.61 -2.21 0.00 0.00 174.62 173.05 1kgl n GLY 76 N 3.03 3.10 0.00 6.08 0.00 -1.26 -4.92 105.19 111.22 1kgl n GLY 76 Ca 0.07 -0.96 0.00 0.00 0.00 0.00 0.00 46.02 45.13 1kgl n GLY 76 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1kgl n ILE 77 N 0.00 0.00 -0.02 -0.61 5.41 -0.95 -4.88 119.36 118.31 1kgl n ILE 77 Ca 0.00 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.79 1kgl n ILE 77 Cb 0.00 -0.34 0.09 0.00 -0.71 0.00 0.00 39.64 38.67 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 -0.13 2.41 -3.65 4.38 5.75 -1.19 -4.86 116.55 119.26 1kgl n ASP 78 Ca 0.00 -1.84 -0.23 0.00 -0.01 0.00 0.00 54.79 52.71 1kgl n ASP 78 Cb 0.00 -0.12 0.06 0.00 -1.03 0.00 0.00 41.12 40.03 1kgl n ASP 78 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1kgl n ASP 79 N 0.27 -3.83 -3.96 -1.12 8.00 -0.45 -4.99 116.55 110.46 1kgl n ASP 79 Ca 0.07 -0.68 -0.14 0.00 0.71 0.00 0.00 54.79 54.76 1kgl n ASP 79 Cb 0.33 -4.58 -0.13 0.00 -0.02 0.00 0.00 41.12 36.72 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1kgl s ARG 80 N -6.08 0.35 -0.06 -1.24 0.52 -1.26 -4.88 118.95 106.30 1kgl s ARG 80 Ca 0.34 -0.31 -0.21 0.00 -0.52 0.00 0.00 55.73 55.03 1kgl s ARG 80 Cb -0.16 -0.25 -0.04 0.00 0.52 0.00 0.00 34.95 35.02 1kgl s ARG 80 CO 0.77 0.06 0.62 0.15 0.02 0.00 0.00 175.30 176.92 1kgl s LYS 81 N -0.52 4.38 -0.05 3.54 3.01 -1.26 -2.07 119.74 126.77 1kgl s LYS 81 Ca -0.03 0.73 0.00 0.00 -1.01 0.00 0.00 55.97 55.67 1kgl s LYS 81 Cb -0.04 -3.42 0.02 0.00 -1.01 0.00 0.00 37.83 33.39 1kgl s LYS 81 CO -0.00 0.17 -0.02 0.00 0.51 0.00 0.00 175.35 176.00 1kgl s MET 83 N 1.33 2.62 -0.26 0.00 -1.94 0.10 -0.78 119.30 120.38 1kgl s MET 83 Ca -0.05 0.79 -0.10 0.00 -1.71 0.00 0.00 55.69 54.62 1kgl s MET 83 Cb -0.13 -4.40 -0.05 0.00 2.01 0.00 0.00 34.83 32.26 1kgl s MET 83 CO -0.02 -2.72 0.17 0.99 -0.01 0.00 0.00 175.02 173.42 1kgl s THR 84 N 9.28 5.26 -0.24 2.05 2.01 0.61 -1.04 115.64 133.56 1kgl s THR 84 Ca 0.72 0.15 -0.05 0.00 0.31 0.00 0.00 61.69 62.83 1kgl s THR 84 Cb -0.14 -3.48 -0.00 0.00 0.01 0.00 0.00 72.50 68.89 1kgl s THR 84 CO 0.23 0.30 -0.01 -0.89 -0.69 0.00 0.00 174.62 173.55 1kgl s THR 85 N 1.44 3.54 -0.22 -0.82 2.01 -0.75 -1.20 115.64 119.63 1kgl s THR 85 Ca 0.07 -0.54 -0.05 0.00 0.31 0.00 0.00 61.69 61.48 1kgl s THR 85 Cb -0.15 -2.68 -0.02 0.00 0.01 0.00 0.00 72.50 69.67 1kgl s THR 85 CO 0.08 0.33 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.64 1kgl s VAL 86 N 1.48 3.71 0.06 3.82 1.01 -1.26 -1.86 120.40 127.36 1kgl s VAL 86 Ca 0.05 -0.38 0.06 0.00 0.00 0.00 0.00 61.98 61.70 1kgl s VAL 86 Cb -0.15 -2.69 -0.03 0.00 0.00 0.00 0.00 36.38 33.51 1kgl s VAL 86 CO -0.02 0.41 -0.17 -0.44 0.00 0.00 0.00 175.10 174.88 1kgl s SER 87 N 1.35 2.05 -0.35 3.32 0.01 0.66 -0.07 113.70 120.67 1kgl s SER 87 Ca 0.04 -0.56 -0.27 0.00 1.31 0.00 0.00 55.95 56.48 1kgl s SER 87 Cb -0.15 -0.12 0.02 0.00 0.21 0.00 0.00 66.02 65.98 1kgl s SER 87 CO -0.00 0.04 0.99 0.26 0.41 0.00 0.00 173.24 174.94 1kgl s TRP 88 N -1.00 3.10 -1.01 2.43 0.23 -1.26 -0.87 118.94 120.56 1kgl s TRP 88 Ca 0.03 0.93 -0.03 0.00 -2.03 0.00 0.00 56.10 55.01 1kgl s TRP 88 Cb -0.09 -3.68 0.29 0.00 0.03 0.00 0.00 33.47 30.02 1kgl s TRP 88 CO 0.02 -0.81 1.28 -0.25 0.96 0.00 0.00 176.95 178.15 1kgl n ASP 89 N 6.84 5.77 0.00 2.95 9.92 -0.41 -4.98 116.55 136.64 1kgl n ASP 89 Ca 0.09 -3.35 0.00 0.00 -0.53 0.00 0.00 54.79 51.00 1kgl n ASP 89 Cb 0.48 -1.18 0.00 0.00 -0.64 0.00 0.00 41.12 39.78 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 1.48 1.55 0.17 0.44 0.00 -1.26 -2.55 105.19 105.02 1kgl n GLY 90 Ca 0.26 0.28 0.04 0.00 0.00 0.00 0.00 46.02 46.60 1kgl n GLY 90 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1kgl h ASP 91 N 0.00 0.00 -3.47 1.61 5.19 -1.96 -3.34 116.42 114.45 1kgl h ASP 91 Ca 0.00 0.00 -0.62 0.00 -0.62 0.00 0.00 57.03 55.79 1kgl h ASP 91 Cb 0.00 0.00 -0.15 0.00 0.18 0.00 0.00 39.33 39.36 1kgl h ASP 91 CO 0.00 0.45 -0.52 -0.54 -3.12 0.00 0.00 179.24 175.51 1kgl s LYS 92 N -3.37 4.04 -0.39 3.56 1.02 -1.06 -4.55 119.74 119.00 1kgl s LYS 92 Ca 0.01 -0.29 -0.23 0.00 0.02 0.00 0.00 55.97 55.48 1kgl s LYS 92 Cb 0.10 -3.43 0.01 0.00 -0.52 0.00 0.00 37.83 33.99 1kgl s LYS 92 CO 0.71 0.13 0.78 -1.17 -0.92 0.00 0.00 175.35 174.88 1kgl s LEU 93 N 0.83 4.16 -0.14 3.17 2.96 -0.33 -1.29 118.68 128.04 1kgl s LEU 93 Ca 0.06 0.24 -0.07 0.00 -0.22 0.00 0.00 54.13 54.14 1kgl s LEU 93 Cb -0.13 -3.01 -0.04 0.00 0.50 0.00 0.00 46.19 43.51 1kgl s LEU 93 CO 0.02 -0.78 0.13 -1.10 -1.32 0.00 0.00 176.35 173.31 1kgl s GLN 94 N 3.15 3.59 -0.02 1.98 -1.52 -0.05 -1.62 119.66 125.16 1kgl s GLN 94 Ca 0.31 -0.17 0.03 0.00 -1.95 0.00 0.00 55.36 53.58 1kgl s GLN 94 Cb -0.13 -3.22 -0.00 0.00 -0.22 0.00 0.00 33.01 29.44 1kgl s GLN 94 CO 0.18 0.66 -0.10 0.00 -0.25 0.00 0.00 175.29 175.78 1kgl s VAL 96 N 0.07 1.70 -0.59 0.00 0.11 -0.78 -1.85 120.40 119.07 1kgl s VAL 96 Ca -0.01 -0.75 -0.16 0.00 -2.93 0.00 0.00 61.98 58.13 1kgl s VAL 96 Cb -0.08 -1.55 0.14 0.00 -1.53 0.00 0.00 36.38 33.37 1kgl s VAL 96 CO 0.00 0.48 0.55 -1.10 -3.33 0.00 0.00 175.10 171.71 1kgl s GLN 97 N 1.08 3.09 -0.35 1.54 -0.21 0.50 -1.82 119.66 123.50 1kgl s GLN 97 Ca -0.03 -1.82 -0.21 0.00 0.02 0.00 0.00 55.36 53.32 1kgl s GLN 97 Cb -0.14 -4.32 0.00 0.00 1.00 0.00 0.00 33.01 29.55 1kgl s GLN 97 CO -0.05 -1.33 0.68 0.15 -2.12 0.00 0.00 175.29 172.62 1kgl s LYS 98 N 1.41 3.75 0.00 2.91 1.02 -0.21 -4.44 119.74 124.17 1kgl s LYS 98 Ca 0.06 0.18 0.00 0.00 0.02 0.00 0.00 55.97 56.23 1kgl s LYS 98 Cb -0.27 -3.79 0.00 0.00 -0.52 0.00 0.00 37.83 33.25 1kgl s LYS 98 CO 0.01 -0.73 0.00 0.41 -0.92 0.00 0.00 175.35 174.12 1kgl n GLY 99 N 4.57 0.74 0.08 -3.33 0.00 -1.26 -0.72 105.19 105.26 1kgl n GLY 99 Ca 0.00 0.43 -0.10 0.00 0.00 0.00 0.00 46.02 46.35 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 0.05 -5.88 1.61 3.07 -1.90 -3.49 114.58 108.05 1kgl h GLU 100 Ca 0.00 -0.08 -0.63 0.00 -0.50 0.00 0.00 59.36 58.15 1kgl h GLU 100 Cb 0.00 0.03 -0.06 0.00 -0.84 0.00 0.00 28.75 27.89 1kgl h GLU 100 CO 0.00 0.81 -0.36 0.15 -1.40 0.00 0.00 179.01 178.21 1kgl s LYS 101 N -2.64 3.63 -0.56 2.33 -0.14 -1.26 -5.05 119.74 116.04 1kgl s LYS 101 Ca -0.04 0.03 -0.28 0.00 -1.36 0.00 0.00 55.97 54.32 1kgl s LYS 101 Cb 0.09 -3.13 0.03 0.00 -1.68 0.00 0.00 37.83 33.13 1kgl s LYS 101 CO 0.83 0.68 1.21 -1.83 -0.76 0.00 0.00 175.35 175.48 1kgl s GLU 102 N -1.45 3.53 -0.81 1.68 -1.05 -1.26 -3.70 118.70 115.64 1kgl s GLU 102 Ca 0.24 0.34 -0.02 0.00 -0.15 0.00 0.00 54.97 55.38 1kgl s GLU 102 Cb -0.14 -4.01 0.00 0.00 -0.44 0.00 0.00 34.13 29.55 1kgl s GLU 102 CO 0.13 -1.66 0.69 0.41 0.95 0.00 0.00 175.26 175.78 1kgl n GLY 103 N 5.05 -0.07 3.73 -3.83 0.00 -1.26 -2.90 105.19 105.91 1kgl n GLY 103 Ca 0.10 -0.09 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 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 -5.15 4.58 0.00 1.61 3.52 -1.24 -4.23 118.95 118.04 1kgl s ARG 104 Ca 0.10 1.27 0.00 0.00 -0.13 0.00 0.00 55.73 56.97 1kgl s ARG 104 Cb -0.05 -3.39 0.00 0.00 -1.56 0.00 0.00 34.95 29.95 1kgl s ARG 104 CO 0.48 0.17 0.00 0.41 -0.81 0.00 0.00 175.30 175.55 1kgl n GLY 105 N 2.50 -0.54 3.43 8.12 0.00 -0.66 -0.37 105.19 117.67 1kgl n GLY 105 Ca 0.01 -0.80 -0.12 0.00 0.00 0.00 0.00 46.02 45.11 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 -3.05 -0.53 -0.05 1.61 1.48 -0.77 -0.44 118.94 117.19 1kgl s TRP 106 Ca 0.00 0.32 0.01 0.00 -1.06 0.00 0.00 56.10 55.37 1kgl s TRP 106 Cb 0.00 0.56 0.02 0.00 -1.16 0.00 0.00 33.47 32.89 1kgl s TRP 106 CO 0.00 -0.84 -0.06 0.99 -4.06 0.00 0.00 176.95 172.98 1kgl s THR 107 N -3.72 0.67 -0.02 0.66 2.01 0.09 -0.68 115.64 114.64 1kgl s THR 107 Ca 0.01 -0.19 0.05 0.00 0.31 0.00 0.00 61.69 61.88 1kgl s THR 107 Cb -0.01 -0.68 -0.01 0.00 0.01 0.00 0.00 72.50 71.81 1kgl s THR 107 CO -0.13 0.26 -0.17 0.00 -0.69 0.00 0.00 174.62 173.90 1kgl s GLN 108 N 0.98 1.49 0.16 4.92 -2.07 -0.64 -0.62 119.66 123.88 1kgl s GLN 108 Ca -0.10 -0.60 -0.12 0.00 -1.82 0.00 0.00 55.36 52.72 1kgl s GLN 108 Cb -0.14 -1.39 0.01 0.00 -1.09 0.00 0.00 33.01 30.40 1kgl s GLN 108 CO -0.00 0.32 0.36 1.67 -1.32 0.00 0.00 175.29 176.32 1kgl s TRP 109 N -0.25 0.14 -0.21 9.60 -2.14 -0.65 -1.18 118.94 124.24 1kgl s TRP 109 Ca 0.03 -0.50 -0.09 0.00 2.66 0.00 0.00 56.10 58.21 1kgl s TRP 109 Cb -0.08 0.12 -0.04 0.00 -3.10 0.00 0.00 33.47 30.37 1kgl s TRP 109 CO 0.00 -0.76 0.10 0.42 -2.66 0.00 0.00 176.95 174.05 1kgl s ILE 110 N -3.91 4.94 -0.54 0.66 1.01 -1.26 -0.78 121.20 121.33 1kgl s ILE 110 Ca 0.12 0.03 0.03 0.00 0.00 0.00 0.00 60.65 60.82 1kgl s ILE 110 Cb 0.02 -3.27 0.14 0.00 0.01 0.00 0.00 42.46 39.36 1kgl s ILE 110 CO -0.04 0.40 0.29 -1.61 0.00 0.00 0.00 174.94 173.98 1kgl s GLU 111 N 0.80 2.07 7.15 2.79 2.02 0.29 -4.96 118.70 128.86 1kgl s GLU 111 Ca 0.05 -2.60 0.00 0.00 0.02 0.00 0.00 54.97 52.44 1kgl s GLU 111 Cb -0.13 -3.39 0.00 0.00 0.10 0.00 0.00 34.13 30.71 1kgl s GLU 111 CO 0.02 -1.12 0.00 0.41 0.02 0.00 0.00 175.26 174.59 1kgl n GLY 112 N 3.18 2.00 1.21 -1.39 0.00 -1.26 -2.53 105.19 106.40 1kgl n GLY 112 Ca 0.06 -0.40 0.04 0.00 0.00 0.00 0.00 46.02 45.72 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 9.33 3.44 -4.18 1.61 5.75 -1.26 -4.99 116.55 126.25 1kgl n ASP 113 Ca 0.00 -2.45 -0.33 0.00 -0.01 0.00 0.00 54.79 52.00 1kgl n ASP 113 Cb 0.00 -0.57 -0.16 0.00 -1.03 0.00 0.00 41.12 39.37 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 -1.91 3.08 -0.43 0.11 2.02 -1.05 -0.33 118.70 120.20 1kgl s GLU 114 Ca 0.30 -0.80 -0.27 0.00 0.02 0.00 0.00 54.97 54.22 1kgl s GLU 114 Cb 0.22 -2.59 0.02 0.00 0.10 0.00 0.00 34.13 31.88 1kgl s GLU 114 CO 0.10 -0.12 1.00 -1.17 0.02 0.00 0.00 175.26 175.09 1kgl s LEU 115 N 1.10 3.89 -0.28 1.80 2.96 0.92 -0.55 118.68 128.51 1kgl s LEU 115 Ca 0.00 0.44 -0.13 0.00 -0.22 0.00 0.00 54.13 54.22 1kgl s LEU 115 Cb -0.14 -3.35 -0.04 0.00 0.50 0.00 0.00 46.19 43.16 1kgl s LEU 115 CO -0.07 -1.04 0.28 -1.00 -1.32 0.00 0.00 176.35 173.21 1kgl s HIS 116 N 3.87 3.23 -0.18 5.38 3.76 0.04 -1.01 115.29 130.38 1kgl s HIS 116 Ca 0.41 0.21 0.01 0.00 -0.15 0.00 0.00 55.06 55.54 1kgl s HIS 116 Cb -0.10 -2.49 0.03 0.00 1.11 0.00 0.00 32.58 31.13 1kgl s HIS 116 CO 0.25 -0.22 -0.15 -1.17 -0.85 0.00 0.00 174.74 172.60 1kgl s LEU 117 N 1.90 2.13 -0.12 0.89 2.96 -0.19 -1.64 118.68 124.61 1kgl s LEU 117 Ca 0.11 -0.72 -0.16 0.00 -0.22 0.00 0.00 54.13 53.14 1kgl s LEU 117 Cb -0.16 -1.32 -0.05 0.00 0.50 0.00 0.00 46.19 45.16 1kgl s LEU 117 CO 0.11 -0.07 0.39 -1.61 -1.32 0.00 0.00 176.35 173.84 1kgl s GLU 118 N 1.37 4.23 -0.12 1.98 2.02 0.20 -0.93 118.70 127.45 1kgl s GLU 118 Ca 0.02 0.29 0.00 0.00 0.02 0.00 0.00 54.97 55.31 1kgl s GLU 118 Cb -0.14 -3.40 0.02 0.00 0.10 0.00 0.00 34.13 30.71 1kgl s GLU 118 CO -0.10 0.28 -0.11 -1.64 0.02 0.00 0.00 175.26 173.70 1kgl s MET 119 N 0.29 1.91 -0.05 1.61 -1.94 0.48 -0.74 119.30 120.86 1kgl s MET 119 Ca 0.22 -0.42 0.05 0.00 -1.71 0.00 0.00 55.69 53.83 1kgl s MET 119 Cb -0.14 -1.80 -0.02 0.00 2.01 0.00 0.00 34.83 34.87 1kgl s MET 119 CO 0.08 -0.21 -0.20 1.03 -0.01 0.00 0.00 175.02 175.71 1kgl s ARG 120 N 1.46 2.50 -0.20 2.03 0.52 0.41 -0.24 118.95 125.43 1kgl s ARG 120 Ca 0.02 -0.81 -0.05 0.00 -0.52 0.00 0.00 55.73 54.37 1kgl s ARG 120 Cb -0.13 -2.26 0.10 0.00 0.52 0.00 0.00 34.95 33.19 1kgl s ARG 120 CO -0.07 0.50 0.36 0.00 0.02 0.00 0.00 175.30 176.11 1kgl s ALA 121 N -0.44 -0.95 -1.33 2.13 0.00 -0.50 -1.65 121.76 119.02 1kgl s ALA 121 Ca 0.05 1.06 -0.06 0.00 0.00 0.00 0.00 51.96 53.02 1kgl s ALA 121 Cb -0.12 -1.41 0.02 0.00 0.00 0.00 0.00 23.12 21.61 1kgl s ALA 121 CO 0.01 -0.98 1.03 0.39 0.00 0.00 0.00 175.76 176.22 1kgl n GLU 122 N 5.37 -6.76 0.00 0.00 1.02 -1.14 -1.67 120.64 117.46 1kgl n GLU 122 Ca -0.06 0.77 0.00 0.00 -0.02 0.00 0.00 57.16 57.85 1kgl n GLU 122 Cb 0.50 -5.72 0.00 0.00 -0.02 0.00 0.00 31.44 26.19 1kgl n GLU 122 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1kgl n GLY 123 N -1.62 1.82 3.63 0.62 0.00 -1.24 -5.00 105.19 103.40 1kgl n GLY 123 Ca -0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.07 3.85 -0.28 1.61 1.01 -0.67 -4.99 120.40 120.86 1kgl s VAL 124 Ca 0.00 0.96 -0.08 0.00 0.00 0.00 0.00 61.98 62.86 1kgl s VAL 124 Cb 0.00 -3.85 -0.01 0.00 0.00 0.00 0.00 36.38 32.52 1kgl s VAL 124 CO 0.00 -0.34 0.10 -0.89 0.00 0.00 0.00 175.10 173.97 1kgl s THR 125 N 4.85 4.32 -0.02 3.92 2.01 -1.26 -1.41 115.64 128.05 1kgl s THR 125 Ca 0.66 -0.36 -0.19 0.00 0.31 0.00 0.00 61.69 62.10 1kgl s THR 125 Cb -0.22 -3.12 -0.05 0.00 0.01 0.00 0.00 72.50 69.11 1kgl s THR 125 CO 0.27 0.20 0.55 0.00 -0.69 0.00 0.00 174.62 174.95 1kgl s LYS 127 N -0.18 3.36 -0.06 0.00 1.02 -0.20 -0.39 119.74 123.30 1kgl s LYS 127 Ca 0.29 -0.65 0.04 0.00 0.02 0.00 0.00 55.97 55.67 1kgl s LYS 127 Cb -0.17 -3.18 -0.02 0.00 -0.52 0.00 0.00 37.83 33.94 1kgl s LYS 127 CO 0.16 -0.26 -0.19 -0.65 -0.92 0.00 0.00 175.35 173.49 1kgl s GLN 128 N 1.51 2.60 -0.11 1.68 -0.21 -0.11 -1.17 119.66 123.86 1kgl s GLN 128 Ca 0.05 -0.79 0.03 0.00 0.02 0.00 0.00 55.36 54.67 1kgl s GLN 128 Cb -0.15 -2.31 -0.00 0.00 1.00 0.00 0.00 33.01 31.55 1kgl s GLN 128 CO -0.00 0.48 -0.20 0.08 -2.12 0.00 0.00 175.29 173.52 1kgl s VAL 129 N -0.38 2.39 -0.07 1.09 1.01 -1.10 -1.03 120.40 122.32 1kgl s VAL 129 Ca 0.03 -0.90 0.03 0.00 0.00 0.00 0.00 61.98 61.14 1kgl s VAL 129 Cb -0.12 -1.95 0.01 0.00 0.00 0.00 0.00 36.38 34.32 1kgl s VAL 129 CO 0.02 0.55 -0.15 -0.36 0.00 0.00 0.00 175.10 175.15 1kgl s PHE 130 N 0.34 1.71 -0.14 5.22 0.40 -0.18 -0.18 117.98 125.14 1kgl s PHE 130 Ca -0.16 -0.62 -0.15 0.00 -0.60 0.00 0.00 56.93 55.40 1kgl s PHE 130 Cb -0.17 -1.20 -0.05 0.00 0.51 0.00 0.00 43.02 42.11 1kgl s PHE 130 CO 0.08 -0.28 0.35 0.21 0.70 0.00 0.00 175.22 176.29 1kgl s LYS 131 N 0.47 4.27 0.05 0.44 2.20 0.73 -0.06 119.74 127.84 1kgl s LYS 131 Ca -0.13 0.22 -0.30 0.00 -0.36 0.00 0.00 55.97 55.39 1kgl s LYS 131 Cb -0.15 -3.42 -0.08 0.00 -1.51 0.00 0.00 37.83 32.67 1kgl s LYS 131 CO 0.04 0.22 1.67 0.21 -0.36 0.00 0.00 175.35 177.14 1kgl s LYS 132 N 0.48 4.19 0.00 4.03 2.20 0.55 -0.81 119.74 130.38 1kgl s LYS 132 Ca 0.20 2.32 0.00 0.00 -0.36 0.00 0.00 55.97 58.13 1kgl s LYS 132 Cb -0.14 -3.70 0.00 0.00 -1.51 0.00 0.00 37.83 32.48 1kgl s LYS 132 CO 0.06 -0.77 0.00 1.33 -0.36 0.00 0.00 175.35 175.62 1kgl n VAL 133 N 4.91 0.00 -1.39 4.02 0.24 -0.01 -4.97 118.33 121.12 1kgl n VAL 133 Ca 0.16 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.46 1kgl n VAL 133 Cb 0.41 -0.44 0.00 0.00 -1.47 0.00 0.00 33.84 32.34 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26