#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kgl n PRO 1 N 0.00 -0.73 0.24 3.17 -0.04 -1.26 -4.98 135.00 131.40 1kgl n PRO 1 Ca 0.00 -0.82 0.16 0.00 -0.04 0.00 0.00 63.50 62.81 1kgl n PRO 1 Cb 0.00 -0.57 0.87 0.00 -0.04 0.00 0.00 33.50 33.76 1kgl n PRO 1 CO 0.00 0.00 0.00 -0.39 -0.04 0.00 0.00 175.50 175.07 1kgl h VAL 2 N -1.42 0.00 -4.32 0.52 -1.51 -1.86 -3.48 116.25 104.18 1kgl h VAL 2 Ca -0.17 -0.01 0.00 0.00 -1.23 0.00 0.00 66.70 65.28 1kgl h VAL 2 Cb 0.49 0.74 0.00 0.00 -2.13 0.00 0.00 31.29 30.38 1kgl h VAL 2 CO 0.12 0.00 -0.49 -0.67 -1.23 0.00 0.00 177.57 175.30 1kgl n ASP 3 N -2.64 -5.62 0.00 4.19 2.03 -1.26 -4.97 116.55 108.28 1kgl n ASP 3 Ca -0.02 0.67 0.07 0.00 0.52 0.00 0.00 54.79 56.03 1kgl n ASP 3 Cb 0.06 -3.63 0.42 0.00 -0.72 0.00 0.00 41.12 37.24 1kgl n ASP 3 CO 0.00 0.00 0.00 0.49 -1.92 0.00 0.00 177.20 175.77 1kgl n PHE 4 N 0.13 0.00 -1.66 -0.67 3.72 -1.26 -4.94 117.46 112.78 1kgl n PHE 4 Ca 0.03 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.01 1kgl n PHE 4 Cb 0.10 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.61 1kgl n PHE 4 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 176.76 175.91 1kgl s ASN 5 N -1.51 5.29 0.00 4.37 0.01 -1.26 -4.43 114.94 117.40 1kgl s ASN 5 Ca 0.21 1.60 0.00 0.00 -0.71 0.00 0.00 52.86 53.96 1kgl s ASN 5 Cb 0.10 -2.51 0.00 0.00 0.41 0.00 0.00 41.25 39.25 1kgl s ASN 5 CO 0.16 -2.14 0.00 0.61 -1.51 0.00 0.00 177.10 174.22 1kgl n GLY 6 N 5.77 -0.42 3.40 0.66 0.00 -0.93 -5.02 105.19 108.65 1kgl n GLY 6 Ca 0.30 -1.36 -0.36 0.00 0.00 0.00 0.00 46.02 44.60 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 -1.92 3.07 -0.25 1.61 6.14 0.11 -1.50 117.35 124.62 1kgl s TYR 7 Ca 0.00 -0.65 0.02 0.00 0.64 0.00 0.00 57.07 57.07 1kgl s TYR 7 Cb 0.00 -2.22 0.05 0.00 0.42 0.00 0.00 41.96 40.21 1kgl s TYR 7 CO 0.00 -0.45 -0.11 -1.58 0.64 0.00 0.00 175.55 174.05 1kgl s TRP 8 N 1.56 3.15 0.06 4.97 0.52 0.81 -0.80 118.94 129.22 1kgl s TRP 8 Ca 0.05 -2.06 -0.19 0.00 0.02 0.00 0.00 56.10 53.93 1kgl s TRP 8 Cb -0.15 -1.96 -0.06 0.00 -1.15 0.00 0.00 33.47 30.14 1kgl s TRP 8 CO 0.02 -0.84 0.56 -1.59 0.02 0.00 0.00 176.95 175.12 1kgl s LYS 9 N 1.18 4.19 -0.06 4.98 -2.85 -0.27 -0.73 119.74 126.19 1kgl s LYS 9 Ca -0.05 0.71 -0.30 0.00 -1.00 0.00 0.00 55.97 55.34 1kgl s LYS 9 Cb -0.18 -3.25 -0.05 0.00 -2.06 0.00 0.00 37.83 32.29 1kgl s LYS 9 CO -0.06 0.62 1.52 1.41 0.10 0.00 0.00 175.35 178.94 1kgl s MET 10 N -1.03 4.22 -0.06 1.78 -2.45 -1.16 -0.35 119.30 120.25 1kgl s MET 10 Ca 0.29 2.04 -0.21 0.00 -1.25 0.00 0.00 55.69 56.56 1kgl s MET 10 Cb -0.19 -3.82 -0.31 0.00 1.25 0.00 0.00 34.83 31.76 1kgl s MET 10 CO 0.18 -0.75 0.84 -0.07 1.05 0.00 0.00 175.02 176.28 1kgl h LEU 11 N 9.59 0.46 -7.43 4.11 3.38 -0.89 -3.48 115.31 121.04 1kgl h LEU 11 Ca -0.37 -0.94 -0.06 0.00 0.09 0.00 0.00 57.88 56.61 1kgl h LEU 11 Cb 1.16 -0.15 -0.14 0.00 0.09 0.00 0.00 40.66 41.63 1kgl h LEU 11 CO 0.94 1.43 -0.11 -0.44 0.09 0.00 0.00 178.44 180.36 1kgl s SER 12 N -6.99 -0.21 -0.06 -0.43 0.01 -1.19 -5.01 113.70 99.83 1kgl s SER 12 Ca -0.14 -0.30 -0.02 0.00 1.31 0.00 0.00 55.95 56.79 1kgl s SER 12 Cb 0.01 0.45 0.04 0.00 0.21 0.00 0.00 66.02 66.73 1kgl s SER 12 CO 0.82 -0.81 0.08 0.21 0.41 0.00 0.00 173.24 173.95 1kgl s ASN 13 N -2.68 1.24 -0.11 2.44 2.47 -1.26 -2.02 114.94 115.02 1kgl s ASN 13 Ca 0.02 0.02 -0.01 0.00 0.42 0.00 0.00 52.86 53.31 1kgl s ASN 13 Cb 0.02 -0.10 0.03 0.00 -1.45 0.00 0.00 41.25 39.74 1kgl s ASN 13 CO -0.10 -0.26 -0.04 -0.70 -3.72 0.00 0.00 177.10 172.28 1kgl s GLU 14 N 2.18 1.12 -1.10 0.43 2.12 -0.32 -4.82 118.70 118.32 1kgl s GLU 14 Ca 0.04 -0.19 -0.02 0.00 0.36 0.00 0.00 54.97 55.16 1kgl s GLU 14 Cb -0.12 -1.49 0.00 0.00 0.26 0.00 0.00 34.13 32.77 1kgl s GLU 14 CO -0.04 -0.34 0.30 -1.71 -0.54 0.00 0.00 175.26 172.93 1kgl n ASN 15 N 5.01 -4.56 0.10 -1.70 5.15 -1.26 -1.65 115.26 116.34 1kgl n ASN 15 Ca -0.10 -0.14 -0.22 0.00 -0.60 0.00 0.00 54.58 53.51 1kgl n ASN 15 Cb 0.49 -3.51 -0.15 0.00 -0.53 0.00 0.00 39.78 36.08 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 -0.69 0.76 -0.77 1.20 3.57 -1.91 -2.75 116.94 116.35 1kgl h PHE 16 Ca -0.35 -0.55 0.06 0.00 3.53 0.00 0.00 57.97 60.66 1kgl h PHE 16 Cb 1.25 -0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.90 1kgl h PHE 16 CO 0.36 1.44 0.45 0.93 -2.23 0.00 0.00 178.31 179.27 1kgl h GLU 17 N -0.12 0.80 -0.60 1.11 5.08 -1.95 -1.63 114.58 117.27 1kgl h GLU 17 Ca -0.20 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.01 1kgl h GLU 17 Cb 1.90 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 30.95 1kgl h GLU 17 CO 0.21 0.53 -0.01 1.49 -1.00 0.00 0.00 179.01 180.23 1kgl h GLU 18 N 0.82 1.07 -0.44 2.33 4.81 -1.99 -0.66 114.58 120.52 1kgl h GLU 18 Ca 0.34 -0.35 0.07 0.00 -0.13 0.00 0.00 59.36 59.29 1kgl h GLU 18 Cb 0.20 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 29.42 1kgl h GLU 18 CO -0.18 1.05 0.10 -0.92 -0.73 0.00 0.00 179.01 178.33 1kgl h TYR 19 N 0.97 0.18 -0.32 0.92 3.20 -1.37 -0.63 116.97 119.91 1kgl h TYR 19 Ca 0.17 0.03 -0.17 0.00 3.14 0.00 0.00 58.73 61.90 1kgl h TYR 19 Cb 0.57 -0.01 -0.00 0.00 1.54 0.00 0.00 36.73 38.83 1kgl h TYR 19 CO 0.04 0.03 -0.46 -0.07 -1.64 0.00 0.00 178.16 176.06 1kgl h LEU 20 N 0.25 0.96 -0.84 2.82 3.38 -1.26 -2.64 115.31 117.97 1kgl h LEU 20 Ca 0.21 -0.50 0.05 0.00 0.09 0.00 0.00 57.88 57.73 1kgl h LEU 20 Cb 0.26 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 40.68 1kgl h LEU 20 CO -0.27 1.27 0.53 -0.09 0.09 0.00 0.00 178.44 179.97 1kgl h ARG 21 N 0.67 0.96 -0.05 1.13 2.43 -1.14 -0.29 114.38 118.09 1kgl h ARG 21 Ca 0.03 -0.06 0.01 0.00 -0.81 0.00 0.00 59.98 59.16 1kgl h ARG 21 Cb 1.06 -0.22 -0.00 0.00 -0.42 0.00 0.00 29.97 30.39 1kgl h ARG 21 CO 0.11 0.64 0.09 0.00 -1.51 0.00 0.00 179.97 179.29 1kgl h ALA 22 N 1.37 1.44 0.01 2.80 0.00 -1.09 -3.27 119.26 120.52 1kgl h ALA 22 Ca 0.35 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.09 1kgl h ALA 22 Cb 0.09 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1kgl h ALA 22 CO -0.14 -0.11 -0.90 -0.07 0.00 0.00 0.00 179.25 178.03 1kgl h LEU 23 N 0.00 0.02 0.00 0.00 3.38 -1.02 -3.44 115.31 114.25 1kgl h LEU 23 Ca 0.02 -0.67 0.00 0.00 0.09 0.00 0.00 57.88 57.32 1kgl h LEU 23 Cb 0.19 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1kgl h LEU 23 CO -0.00 1.35 0.00 -0.67 0.09 0.00 0.00 178.44 179.21 1kgl n ASP 24 N -4.46 0.00 -4.82 -0.43 4.64 -0.39 -5.05 116.55 106.04 1kgl n ASP 24 Ca -0.25 0.00 -0.34 0.00 -1.38 0.00 0.00 54.79 52.82 1kgl n ASP 24 Cb 0.63 0.00 -0.07 0.00 -1.04 0.00 0.00 41.12 40.65 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 -0.82 0.00 0.00 177.20 175.69 1kgl s VAL 25 N 0.00 4.46 0.68 5.18 1.01 -0.26 -4.91 120.40 126.56 1kgl s VAL 25 Ca 0.00 1.37 -0.16 0.00 0.00 0.00 0.00 61.98 63.19 1kgl s VAL 25 Cb 0.00 -3.68 0.01 0.00 0.00 0.00 0.00 36.38 32.71 1kgl s VAL 25 CO 0.00 -0.18 1.19 0.54 0.00 0.00 0.00 175.10 176.65 1kgl s ASN 26 N -2.09 4.64 0.22 3.32 2.20 -1.26 -4.58 114.94 117.40 1kgl s ASN 26 Ca 0.57 2.29 -0.09 0.00 -0.94 0.00 0.00 52.86 54.69 1kgl s ASN 26 Cb -0.11 -2.58 0.19 0.00 -2.00 0.00 0.00 41.25 36.74 1kgl s ASN 26 CO 0.16 -1.96 1.90 0.58 -2.94 0.00 0.00 177.10 174.84 1kgl h VAL 27 N 0.08 1.21 0.22 3.54 2.07 -1.99 -2.01 116.25 119.38 1kgl h VAL 27 Ca -0.48 -0.38 0.01 0.00 0.82 0.00 0.00 66.70 66.66 1kgl h VAL 27 Cb 1.29 -0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1kgl h VAL 27 CO 0.52 0.20 -0.26 0.00 0.02 0.00 0.00 177.57 178.05 1kgl h ALA 28 N 1.30 -0.52 -0.77 1.67 0.00 -1.99 -0.20 119.26 118.76 1kgl h ALA 28 Ca 0.30 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1kgl h ALA 28 Cb -0.13 0.39 -0.04 0.00 0.00 0.00 0.00 17.79 18.01 1kgl h ALA 28 CO -0.07 -0.83 0.43 1.25 0.00 0.00 0.00 179.25 180.04 1kgl h LEU 29 N -0.53 0.93 -0.03 0.00 5.85 -1.95 -0.22 115.31 119.35 1kgl h LEU 29 Ca 0.00 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.68 1kgl h LEU 29 Cb 0.51 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 1kgl h LEU 29 CO -0.08 0.74 -0.09 0.03 -0.34 0.00 0.00 178.44 178.69 1kgl h ARG 30 N 1.06 -0.14 -0.55 1.25 3.08 -1.32 -0.54 114.38 117.22 1kgl h ARG 30 Ca 0.27 0.01 -0.07 0.00 0.07 0.00 0.00 59.98 60.26 1kgl h ARG 30 Cb -0.00 0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.06 1kgl h ARG 30 CO -0.05 -0.09 0.07 0.87 -1.07 0.00 0.00 179.97 179.70 1kgl h LYS 31 N -0.14 0.93 0.76 0.04 1.79 -0.91 -0.69 116.57 118.35 1kgl h LYS 31 Ca 0.05 -0.26 -0.03 0.00 -2.18 0.00 0.00 60.65 58.22 1kgl h LYS 31 Cb 0.21 -0.10 0.00 0.00 -1.58 0.00 0.00 32.23 30.76 1kgl h LYS 31 CO -0.12 0.90 -0.41 0.82 -1.08 0.00 0.00 179.45 179.57 1kgl h ILE 32 N 0.82 0.17 -0.25 1.86 2.04 -1.10 -2.29 117.51 118.77 1kgl h ILE 32 Ca 0.17 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.96 1kgl h ILE 32 Cb 0.44 0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.67 1kgl h ILE 32 CO 0.01 0.00 -0.13 0.00 0.00 0.00 0.00 178.15 178.04 1kgl h ALA 33 N -0.87 1.33 -0.29 1.87 0.00 -1.12 -1.45 119.26 118.72 1kgl h ALA 33 Ca -0.10 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.44 1kgl h ALA 33 Cb 0.85 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1kgl h ALA 33 CO 0.14 0.45 -0.31 -0.97 0.00 0.00 0.00 179.25 178.56 1kgl h ASN 34 N 0.38 0.64 0.67 0.00 -1.24 -1.22 -3.26 115.58 111.56 1kgl h ASN 34 Ca 0.07 -0.25 -0.11 0.00 0.71 0.00 0.00 56.30 56.72 1kgl h ASN 34 Cb 0.46 -0.18 -0.02 0.00 0.73 0.00 0.00 38.32 39.31 1kgl h ASN 34 CO 0.03 0.91 -0.52 -0.07 -1.29 0.00 0.00 177.43 176.49 1kgl h LEU 35 N 0.53 0.00 -9.67 0.34 3.38 -1.20 -3.45 115.31 105.24 1kgl h LEU 35 Ca 0.06 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.51 1kgl h LEU 35 Cb 0.80 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.57 1kgl h LEU 35 CO 0.07 0.52 0.56 -0.76 0.09 0.00 0.00 178.44 178.92 1kgl s LEU 36 N -7.49 4.45 -0.56 1.67 1.43 -0.56 -5.04 118.68 112.57 1kgl s LEU 36 Ca -0.01 2.25 -0.19 0.00 -1.03 0.00 0.00 54.13 55.15 1kgl s LEU 36 Cb 0.12 -3.61 0.09 0.00 0.03 0.00 0.00 46.19 42.82 1kgl s LEU 36 CO 0.73 -0.38 0.67 -1.59 0.23 0.00 0.00 176.35 176.02 1kgl s LYS 37 N -0.29 3.07 0.41 1.70 0.00 -1.26 -4.95 119.74 118.42 1kgl s LYS 37 Ca 0.53 -1.17 -0.26 0.00 0.00 0.00 0.00 55.97 55.07 1kgl s LYS 37 Cb -0.33 -4.21 -0.08 0.00 0.00 0.00 0.00 37.83 33.21 1kgl s LYS 37 CO 0.37 -1.42 1.30 -1.25 0.00 0.00 0.00 175.35 174.34 1kgl s PRO 38 N 2.65 3.93 -0.29 1.78 0.04 -1.26 -4.80 135.00 137.05 1kgl s PRO 38 Ca 0.13 2.14 -0.04 0.00 0.04 0.00 0.00 61.00 63.26 1kgl s PRO 38 Cb -0.22 -2.72 0.03 0.00 0.04 0.00 0.00 34.50 31.62 1kgl s PRO 38 CO 0.08 -0.52 0.03 -0.51 0.04 0.00 0.00 177.00 176.12 1kgl s ASP 39 N -0.78 4.88 -0.43 6.66 1.01 -0.21 -2.99 116.67 124.81 1kgl s ASP 39 Ca 0.58 -0.91 -0.23 0.00 0.71 0.00 0.00 52.55 52.69 1kgl s ASP 39 Cb -0.38 -1.79 0.02 0.00 1.01 0.00 0.00 42.92 41.79 1kgl s ASP 39 CO 0.48 -0.21 0.77 -0.54 0.21 0.00 0.00 175.17 175.89 1kgl s LYS 40 N 1.39 3.46 -0.46 8.23 1.02 0.09 -0.85 119.74 132.62 1kgl s LYS 40 Ca -0.00 -0.06 -0.17 0.00 0.02 0.00 0.00 55.97 55.76 1kgl s LYS 40 Cb -0.18 -3.92 0.05 0.00 -0.52 0.00 0.00 37.83 33.27 1kgl s LYS 40 CO -0.00 -1.06 0.45 -2.00 -0.92 0.00 0.00 175.35 171.82 1kgl s GLU 41 N 3.22 3.04 -0.20 1.68 2.12 -0.48 -0.13 118.70 127.95 1kgl s GLU 41 Ca 0.29 -1.07 -0.10 0.00 0.36 0.00 0.00 54.97 54.45 1kgl s GLU 41 Cb -0.12 -4.07 -0.05 0.00 0.26 0.00 0.00 34.13 30.15 1kgl s GLU 41 CO 0.21 -1.00 0.15 0.42 -0.54 0.00 0.00 175.26 174.50 1kgl s ILE 42 N 2.00 5.40 -0.35 -3.70 1.09 -0.56 -1.31 121.20 123.77 1kgl s ILE 42 Ca 0.09 0.23 -0.08 0.00 -1.10 0.00 0.00 60.65 59.79 1kgl s ILE 42 Cb -0.21 -3.49 0.04 0.00 -1.06 0.00 0.00 42.46 37.74 1kgl s ILE 42 CO 0.10 0.43 0.13 -0.69 -0.10 0.00 0.00 174.94 174.81 1kgl s VAL 43 N 0.42 4.00 -0.39 2.92 1.01 -0.46 -2.18 120.40 125.72 1kgl s VAL 43 Ca 0.09 -1.06 -0.13 0.00 0.00 0.00 0.00 61.98 60.88 1kgl s VAL 43 Cb -0.11 -3.26 0.03 0.00 0.00 0.00 0.00 36.38 33.04 1kgl s VAL 43 CO -0.01 -0.20 0.26 -1.58 0.00 0.00 0.00 175.10 173.57 1kgl s GLN 44 N 1.44 2.89 -1.10 2.72 0.74 -1.26 -1.23 119.66 123.86 1kgl s GLN 44 Ca -0.01 -1.06 -0.06 0.00 0.05 0.00 0.00 55.36 54.27 1kgl s GLN 44 Cb -0.19 -3.86 0.29 0.00 1.10 0.00 0.00 33.01 30.35 1kgl s GLN 44 CO 0.04 -0.74 1.30 -3.47 -0.55 0.00 0.00 175.29 171.87 1kgl n ASP 45 N 5.08 5.97 0.00 6.67 2.03 0.62 -4.88 116.55 132.04 1kgl n ASP 45 Ca -0.11 -3.23 0.00 0.00 0.52 0.00 0.00 54.79 51.96 1kgl n ASP 45 Cb 0.46 -1.32 0.00 0.00 -0.72 0.00 0.00 41.12 39.54 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 1.98 1.01 0.07 0.27 0.00 -1.26 -1.80 105.19 105.46 1kgl n GLY 46 Ca 0.25 0.37 -0.09 0.00 0.00 0.00 0.00 46.02 46.55 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 0.11 -3.15 1.61 3.04 -1.94 -3.47 116.42 112.62 1kgl h ASP 47 Ca 0.00 -0.12 -0.54 0.00 -3.24 0.00 0.00 57.03 53.13 1kgl h ASP 47 Cb 0.00 -0.04 -0.01 0.00 -1.04 0.00 0.00 39.33 38.24 1kgl h ASP 47 CO 0.00 1.09 0.62 -2.28 -2.04 0.00 0.00 179.24 176.64 1kgl s HIS 48 N -2.69 3.32 -0.06 4.15 2.46 -0.74 -0.42 115.29 121.30 1kgl s HIS 48 Ca -0.00 1.27 -0.01 0.00 0.47 0.00 0.00 55.06 56.79 1kgl s HIS 48 Cb 0.09 -3.41 0.03 0.00 -0.13 0.00 0.00 32.58 29.16 1kgl s HIS 48 CO 0.84 -1.25 -0.00 1.41 -2.47 0.00 0.00 174.74 173.27 1kgl s MET 49 N 1.65 0.53 -0.38 2.88 1.75 0.51 -0.28 119.30 125.96 1kgl s MET 49 Ca 0.57 0.08 -0.06 0.00 -1.25 0.00 0.00 55.69 55.03 1kgl s MET 49 Cb -0.27 -0.81 0.07 0.00 2.84 0.00 0.00 34.83 36.66 1kgl s MET 49 CO 0.26 -0.23 0.18 0.42 -0.65 0.00 0.00 175.02 174.99 1kgl s ILE 50 N 1.61 3.79 -0.34 10.11 1.01 -0.37 -1.64 121.20 135.37 1kgl s ILE 50 Ca -0.01 -1.46 -0.15 0.00 0.00 0.00 0.00 60.65 59.03 1kgl s ILE 50 Cb -0.13 -3.31 -0.01 0.00 0.01 0.00 0.00 42.46 39.02 1kgl s ILE 50 CO -0.03 -0.41 0.36 -0.63 0.00 0.00 0.00 174.94 174.22 1kgl s ILE 51 N 1.34 5.17 -0.56 2.92 1.01 -0.34 -1.35 121.20 129.39 1kgl s ILE 51 Ca 0.02 0.08 -0.08 0.00 0.00 0.00 0.00 60.65 60.67 1kgl s ILE 51 Cb -0.22 -3.81 0.14 0.00 0.01 0.00 0.00 42.46 38.59 1kgl s ILE 51 CO 0.01 -0.07 0.43 -0.13 0.00 0.00 0.00 174.94 175.18 1kgl s ARG 52 N 2.01 2.65 -0.80 2.79 0.52 -0.42 -0.73 118.95 124.97 1kgl s ARG 52 Ca 0.12 -2.06 -0.22 0.00 -0.52 0.00 0.00 55.73 53.05 1kgl s ARG 52 Cb -0.16 -3.94 0.08 0.00 0.52 0.00 0.00 34.95 31.44 1kgl s ARG 52 CO 0.12 -1.20 1.11 0.99 0.02 0.00 0.00 175.30 176.33 1kgl s THR 53 N 0.82 4.34 -0.14 0.02 2.01 -0.19 -1.38 115.64 121.13 1kgl s THR 53 Ca 0.10 -0.73 -0.15 0.00 0.31 0.00 0.00 61.69 61.23 1kgl s THR 53 Cb -0.22 -4.79 -0.05 0.00 0.01 0.00 0.00 72.50 67.46 1kgl s THR 53 CO -0.03 -1.57 0.34 -0.76 -0.69 0.00 0.00 174.62 171.90 1kgl s LEU 54 N 3.90 4.26 0.02 4.42 1.43 -0.03 -0.99 118.68 131.69 1kgl s LEU 54 Ca 0.30 0.60 -0.14 0.00 -1.03 0.00 0.00 54.13 53.85 1kgl s LEU 54 Cb -0.10 -2.45 0.02 0.00 0.03 0.00 0.00 46.19 43.69 1kgl s LEU 54 CO 0.02 0.09 0.30 -0.55 0.23 0.00 0.00 176.35 176.44 1kgl s SER 55 N 0.40 -0.14 0.43 2.29 0.15 -1.23 -1.04 113.70 114.56 1kgl s SER 55 Ca 0.19 -0.08 0.11 0.00 0.70 0.00 0.00 55.95 56.87 1kgl s SER 55 Cb -0.14 0.33 0.95 0.00 -1.71 0.00 0.00 66.02 65.45 1kgl s SER 55 CO 0.06 -0.54 2.01 0.71 1.20 0.00 0.00 173.24 176.68 1kgl h THR 56 N 3.52 1.11 0.06 6.45 1.35 -1.98 -3.21 112.91 120.21 1kgl h THR 56 Ca -0.31 -0.45 -0.00 0.00 -0.55 0.00 0.00 66.41 65.09 1kgl h THR 56 Cb 1.19 1.04 0.00 0.00 -1.73 0.00 0.00 68.15 68.65 1kgl h THR 56 CO 0.43 0.15 -0.03 0.15 -0.25 0.00 0.00 175.52 175.97 1kgl h PHE 57 N 0.20 -0.07 -2.68 4.73 3.57 -2.02 -3.47 116.94 117.21 1kgl h PHE 57 Ca 0.05 -0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.42 1kgl h PHE 57 Cb 0.19 0.02 -0.27 0.00 2.79 0.00 0.00 35.95 38.69 1kgl h PHE 57 CO 0.00 0.53 -0.32 0.50 -2.23 0.00 0.00 178.31 176.79 1kgl s ARG 58 N -3.02 0.37 -0.21 1.11 3.52 -1.21 -5.14 118.95 114.36 1kgl s ARG 58 Ca -0.14 0.78 -0.20 0.00 -0.13 0.00 0.00 55.73 56.04 1kgl s ARG 58 Cb -0.01 -0.01 -0.03 0.00 -1.56 0.00 0.00 34.95 33.34 1kgl s ARG 58 CO 0.55 -0.17 0.58 -0.80 -0.81 0.00 0.00 175.30 174.66 1kgl s ASN 59 N 1.47 6.62 -0.37 -2.12 0.01 -1.24 -3.55 114.94 115.76 1kgl s ASN 59 Ca -0.09 0.75 -0.12 0.00 -0.71 0.00 0.00 52.86 52.69 1kgl s ASN 59 Cb -0.09 -2.32 0.02 0.00 0.41 0.00 0.00 41.25 39.27 1kgl s ASN 59 CO -0.12 -0.25 0.22 -0.47 -1.51 0.00 0.00 177.10 174.96 1kgl s TYR 60 N 1.89 3.24 -0.30 2.20 5.04 -0.16 -4.97 117.35 124.29 1kgl s TYR 60 Ca 0.26 -0.84 -0.09 0.00 -2.44 0.00 0.00 57.07 53.96 1kgl s TYR 60 Cb -0.16 -2.46 -0.02 0.00 0.35 0.00 0.00 41.96 39.68 1kgl s TYR 60 CO 0.10 -0.61 0.14 0.42 -1.34 0.00 0.00 175.55 174.26 1kgl s ILE 61 N 1.59 4.64 -0.15 3.14 -1.09 -1.26 -1.02 121.20 127.04 1kgl s ILE 61 Ca 0.03 -0.31 -0.06 0.00 -2.23 0.00 0.00 60.65 58.08 1kgl s ILE 61 Cb -0.19 -3.31 -0.04 0.00 -1.58 0.00 0.00 42.46 37.34 1kgl s ILE 61 CO 0.07 0.14 0.06 -0.04 -1.23 0.00 0.00 174.94 173.94 1kgl s MET 62 N 1.63 3.67 -0.19 2.79 -1.94 0.09 -5.00 119.30 120.34 1kgl s MET 62 Ca 0.05 -0.32 -0.03 0.00 -1.71 0.00 0.00 55.69 53.68 1kgl s MET 62 Cb -0.17 -3.11 0.06 0.00 2.01 0.00 0.00 34.83 33.62 1kgl s MET 62 CO 0.06 0.46 0.06 0.34 -0.01 0.00 0.00 175.02 175.93 1kgl s ASP 63 N -0.15 2.78 0.14 3.03 2.15 -1.26 -1.20 116.67 122.15 1kgl s ASP 63 Ca 0.07 -0.79 -0.17 0.00 0.43 0.00 0.00 52.55 52.09 1kgl s ASP 63 Cb -0.12 -0.48 0.04 0.00 -0.30 0.00 0.00 42.92 42.06 1kgl s ASP 63 CO 0.01 -0.33 0.45 0.72 -0.17 0.00 0.00 175.17 175.85 1kgl s PHE 64 N 1.95 -0.25 -0.17 -5.34 -0.71 -0.65 -5.03 117.98 107.76 1kgl s PHE 64 Ca 0.01 -0.05 -0.07 0.00 -1.04 0.00 0.00 56.93 55.78 1kgl s PHE 64 Cb -0.17 0.32 -0.04 0.00 -1.21 0.00 0.00 43.02 41.93 1kgl s PHE 64 CO -0.10 -0.75 0.07 -0.65 -1.34 0.00 0.00 175.22 172.45 1kgl s GLN 65 N -3.80 3.91 0.11 1.99 -0.21 -1.26 -0.36 119.66 120.04 1kgl s GLN 65 Ca 0.03 -0.32 -0.30 0.00 0.02 0.00 0.00 55.36 54.78 1kgl s GLN 65 Cb 0.01 -3.21 -0.07 0.00 1.00 0.00 0.00 33.01 30.75 1kgl s GLN 65 CO -0.11 0.33 1.23 0.08 -2.12 0.00 0.00 175.29 174.70 1kgl s VAL 66 N 0.21 3.77 0.00 1.09 1.01 0.44 -2.51 120.40 124.41 1kgl s VAL 66 Ca 0.05 1.33 0.00 0.00 0.00 0.00 0.00 61.98 63.36 1kgl s VAL 66 Cb -0.12 -3.85 0.00 0.00 0.00 0.00 0.00 36.38 32.41 1kgl s VAL 66 CO 0.00 0.14 0.00 0.61 0.00 0.00 0.00 175.10 175.85 1kgl n GLY 67 N 2.93 2.61 3.86 4.51 0.00 0.11 -4.92 105.19 114.29 1kgl n GLY 67 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.29 3.34 -0.46 1.61 3.01 -1.04 -4.89 119.74 121.00 1kgl s LYS 68 Ca 0.00 -0.29 -0.21 0.00 -1.01 0.00 0.00 55.97 54.46 1kgl s LYS 68 Cb 0.00 -3.07 0.03 0.00 -1.01 0.00 0.00 37.83 33.79 1kgl s LYS 68 CO 0.00 0.71 0.68 -2.00 0.51 0.00 0.00 175.35 175.25 1kgl s GLU 69 N -1.48 3.27 0.08 1.68 2.12 -1.26 -3.87 118.70 119.24 1kgl s GLU 69 Ca 0.21 -0.43 0.10 0.00 0.36 0.00 0.00 54.97 55.20 1kgl s GLU 69 Cb -0.12 -3.99 -0.03 0.00 0.26 0.00 0.00 34.13 30.25 1kgl s GLU 69 CO 0.11 -1.10 -0.25 -0.59 -0.54 0.00 0.00 175.26 172.89 1kgl s PHE 70 N 2.94 2.37 -0.42 5.30 -0.71 -0.40 -4.82 117.98 122.24 1kgl s PHE 70 Ca 0.23 -0.37 -0.28 0.00 -1.04 0.00 0.00 56.93 55.47 1kgl s PHE 70 Cb -0.15 -1.35 -0.01 0.00 -1.21 0.00 0.00 43.02 40.31 1kgl s PHE 70 CO 0.18 0.24 1.63 -1.83 -1.34 0.00 0.00 175.22 174.11 1kgl s GLU 71 N -1.64 3.32 -0.35 1.99 -1.05 -1.26 -0.75 118.70 118.96 1kgl s GLU 71 Ca 0.13 1.04 -0.04 0.00 -0.15 0.00 0.00 54.97 55.96 1kgl s GLU 71 Cb -0.10 -4.16 0.07 0.00 -0.44 0.00 0.00 34.13 29.50 1kgl s GLU 71 CO 0.05 -1.89 0.10 -2.00 0.95 0.00 0.00 175.26 172.47 1kgl s GLU 72 N 5.59 2.37 -0.25 -4.83 2.12 0.55 -4.94 118.70 119.31 1kgl s GLU 72 Ca 0.69 -1.42 -0.26 0.00 0.36 0.00 0.00 54.97 54.34 1kgl s GLU 72 Cb -0.17 -3.41 0.00 0.00 0.26 0.00 0.00 34.13 30.82 1kgl s GLU 72 CO 0.31 -0.78 0.90 0.34 -0.54 0.00 0.00 175.26 175.48 1kgl s ASP 73 N 1.51 6.89 -0.85 -1.70 2.15 -1.26 -1.59 116.67 121.82 1kgl s ASP 73 Ca 0.00 1.08 -0.02 0.00 0.43 0.00 0.00 52.55 54.04 1kgl s ASP 73 Cb -0.21 -2.47 0.29 0.00 -0.30 0.00 0.00 42.92 40.23 1kgl s ASP 73 CO -0.01 -0.59 2.13 0.18 -0.17 0.00 0.00 175.17 176.71 1kgl n LEU 74 N 6.17 7.36 -4.70 -1.34 4.77 -0.34 -4.92 117.00 124.00 1kgl n LEU 74 Ca 0.07 -4.83 -0.42 0.00 -0.03 0.00 0.00 56.01 50.80 1kgl n LEU 74 Cb 0.47 -1.13 -0.03 0.00 -2.33 0.00 0.00 43.42 40.40 1kgl n LEU 74 CO 0.50 1.83 0.94 -0.89 -1.33 0.00 0.00 177.39 178.44 1kgl s THR 75 N -4.29 3.99 0.00 -5.08 2.01 -1.26 -0.89 115.64 110.13 1kgl s THR 75 Ca 0.51 1.40 0.00 0.00 0.31 0.00 0.00 61.69 63.91 1kgl s THR 75 Cb 0.37 -3.90 0.00 0.00 0.01 0.00 0.00 72.50 68.98 1kgl s THR 75 CO -0.32 0.07 0.00 0.61 -0.69 0.00 0.00 174.62 174.29 1kgl n GLY 76 N 3.33 2.65 0.23 4.40 0.00 -1.26 -4.86 105.19 109.69 1kgl n GLY 76 Ca 0.10 -0.67 -0.08 0.00 0.00 0.00 0.00 46.02 45.37 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 -1.86 -3.44 117.51 113.64 1kgl h ILE 77 Ca 0.00 -0.44 0.00 0.00 1.00 0.00 0.00 64.86 65.42 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 -0.67 0.00 0.00 0.00 178.15 177.48 1kgl n ASP 78 N -4.65 0.00 -4.00 1.72 2.03 -0.76 -4.91 116.55 105.98 1kgl n ASP 78 Ca -0.07 -1.00 -0.34 0.00 0.52 0.00 0.00 54.79 53.90 1kgl n ASP 78 Cb 0.21 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.60 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1kgl n ASP 79 N 0.00 -2.35 -4.55 1.67 2.03 -0.07 -4.96 116.55 108.33 1kgl n ASP 79 Ca 0.00 -1.15 -0.34 0.00 0.52 0.00 0.00 54.79 53.82 1kgl n ASP 79 Cb 0.34 -2.41 -0.12 0.00 -0.72 0.00 0.00 41.12 38.21 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 -6.86 2.87 -0.50 -0.67 1.81 -1.26 -4.82 118.95 109.53 1kgl s ARG 80 Ca 0.26 -0.57 -0.17 0.00 -1.72 0.00 0.00 55.73 53.53 1kgl s ARG 80 Cb -0.12 -2.61 0.08 0.00 -0.45 0.00 0.00 34.95 31.85 1kgl s ARG 80 CO 0.93 0.58 0.50 0.15 -0.68 0.00 0.00 175.30 176.78 1kgl s LYS 81 N -0.59 3.03 0.02 3.54 1.02 -1.26 -1.19 119.74 124.30 1kgl s LYS 81 Ca 0.09 -1.24 0.03 0.00 0.02 0.00 0.00 55.97 54.86 1kgl s LYS 81 Cb -0.12 -4.15 -0.04 0.00 -0.52 0.00 0.00 37.83 33.01 1kgl s LYS 81 CO 0.02 -1.15 -0.03 0.00 -0.92 0.00 0.00 175.35 173.27 1kgl s MET 83 N -1.66 3.52 -0.24 0.00 -1.94 0.37 -0.33 119.30 119.02 1kgl s MET 83 Ca 0.20 -1.32 -0.14 0.00 -1.71 0.00 0.00 55.69 52.72 1kgl s MET 83 Cb -0.11 -4.96 -0.04 0.00 2.01 0.00 0.00 34.83 31.72 1kgl s MET 83 CO 0.11 -1.97 0.32 0.99 -0.01 0.00 0.00 175.02 174.46 1kgl s THR 84 N 3.89 5.23 -0.32 2.05 2.01 0.07 -2.34 115.64 126.24 1kgl s THR 84 Ca 0.37 0.49 -0.12 0.00 0.31 0.00 0.00 61.69 62.74 1kgl s THR 84 Cb -0.04 -3.65 -0.03 0.00 0.01 0.00 0.00 72.50 68.79 1kgl s THR 84 CO -0.06 0.23 0.22 -0.89 -0.69 0.00 0.00 174.62 173.43 1kgl s THR 85 N 1.60 5.26 -0.18 -0.82 2.01 -0.79 -1.27 115.64 121.44 1kgl s THR 85 Ca 0.14 -0.08 -0.06 0.00 0.31 0.00 0.00 61.69 62.00 1kgl s THR 85 Cb -0.15 -3.63 -0.03 0.00 0.01 0.00 0.00 72.50 68.70 1kgl s THR 85 CO 0.08 0.09 0.03 -0.69 -0.69 0.00 0.00 174.62 173.45 1kgl s VAL 86 N 1.73 4.44 0.03 3.82 1.01 -1.25 -1.73 120.40 128.45 1kgl s VAL 86 Ca 0.06 -0.16 -0.03 0.00 0.00 0.00 0.00 61.98 61.86 1kgl s VAL 86 Cb -0.17 -2.99 -0.02 0.00 0.00 0.00 0.00 36.38 33.20 1kgl s VAL 86 CO 0.10 0.46 0.02 -0.44 0.00 0.00 0.00 175.10 175.25 1kgl s SER 87 N 0.49 0.26 -0.37 3.32 0.01 0.35 0.07 113.70 117.83 1kgl s SER 87 Ca 0.01 -0.60 -0.28 0.00 1.31 0.00 0.00 55.95 56.38 1kgl s SER 87 Cb -0.13 0.17 0.02 0.00 0.21 0.00 0.00 66.02 66.29 1kgl s SER 87 CO 0.01 -0.44 1.04 0.26 0.41 0.00 0.00 173.24 174.52 1kgl s TRP 88 N -2.40 3.05 -1.35 2.43 0.52 -1.26 -0.88 118.94 119.05 1kgl s TRP 88 Ca -0.07 0.96 -0.11 0.00 0.02 0.00 0.00 56.10 56.89 1kgl s TRP 88 Cb -0.03 -3.85 0.11 0.00 -1.15 0.00 0.00 33.47 28.56 1kgl s TRP 88 CO -0.04 -0.90 2.02 -3.47 0.02 0.00 0.00 176.95 174.58 1kgl n ASP 89 N 7.06 4.58 0.00 2.95 4.64 0.33 -4.93 116.55 131.19 1kgl n ASP 89 Ca 0.10 -3.00 0.00 0.00 -1.38 0.00 0.00 54.79 50.52 1kgl n ASP 89 Cb 0.48 -1.56 0.00 0.00 -1.04 0.00 0.00 41.12 39.00 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1kgl n GLY 90 N 3.37 0.49 0.11 0.27 0.00 -1.26 -2.36 105.19 105.81 1kgl n GLY 90 Ca 0.45 0.57 -0.00 0.00 0.00 0.00 0.00 46.02 47.04 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 -3.00 1.61 5.19 -1.94 -3.43 116.42 114.85 1kgl h ASP 91 Ca 0.00 0.00 -0.61 0.00 -0.62 0.00 0.00 57.03 55.80 1kgl h ASP 91 Cb 0.00 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 39.45 1kgl h ASP 91 CO 0.00 0.60 -0.24 -0.54 -3.12 0.00 0.00 179.24 175.95 1kgl s LYS 92 N -2.91 3.90 -0.51 3.56 1.02 -0.99 -4.38 119.74 119.43 1kgl s LYS 92 Ca -0.00 0.34 -0.21 0.00 0.02 0.00 0.00 55.97 56.11 1kgl s LYS 92 Cb 0.08 -3.24 0.04 0.00 -0.52 0.00 0.00 37.83 34.20 1kgl s LYS 92 CO 0.79 0.65 0.75 -1.17 -0.92 0.00 0.00 175.35 175.45 1kgl s LEU 93 N -0.91 4.54 0.15 3.17 2.96 0.08 -0.51 118.68 128.17 1kgl s LEU 93 Ca 0.22 -0.57 -0.05 0.00 -0.22 0.00 0.00 54.13 53.52 1kgl s LEU 93 Cb -0.16 -2.66 -0.06 0.00 0.50 0.00 0.00 46.19 43.81 1kgl s LEU 93 CO 0.12 -0.99 0.39 -1.10 -1.32 0.00 0.00 176.35 173.45 1kgl s GLN 94 N 3.15 3.62 -0.10 1.98 -1.52 -0.06 -0.91 119.66 125.83 1kgl s GLN 94 Ca 0.23 -0.09 -0.07 0.00 -1.95 0.00 0.00 55.36 53.48 1kgl s GLN 94 Cb -0.16 -2.84 0.03 0.00 -0.22 0.00 0.00 33.01 29.83 1kgl s GLN 94 CO 0.16 0.45 0.24 0.00 -0.25 0.00 0.00 175.29 175.89 1kgl s VAL 96 N 0.67 1.96 -0.72 0.00 0.11 -0.71 -1.54 120.40 120.17 1kgl s VAL 96 Ca -0.05 -0.93 -0.11 0.00 -2.93 0.00 0.00 61.98 57.96 1kgl s VAL 96 Cb -0.06 -1.73 0.19 0.00 -1.53 0.00 0.00 36.38 33.25 1kgl s VAL 96 CO -0.04 0.53 0.63 -1.10 -3.33 0.00 0.00 175.10 171.79 1kgl s GLN 97 N 0.70 3.20 0.02 1.54 -0.21 0.23 -1.89 119.66 123.25 1kgl s GLN 97 Ca -0.11 -2.32 -0.23 0.00 0.02 0.00 0.00 55.36 52.72 1kgl s GLN 97 Cb -0.16 -4.22 -0.05 0.00 1.00 0.00 0.00 33.01 29.58 1kgl s GLN 97 CO 0.01 -1.26 0.71 0.15 -2.12 0.00 0.00 175.29 172.78 1kgl s LYS 98 N 0.40 4.44 0.00 2.91 1.02 -0.99 -4.46 119.74 123.05 1kgl s LYS 98 Ca 0.15 0.95 0.00 0.00 0.02 0.00 0.00 55.97 57.08 1kgl s LYS 98 Cb -0.16 -3.36 0.00 0.00 -0.52 0.00 0.00 37.83 33.78 1kgl s LYS 98 CO -0.06 0.29 0.00 0.41 -0.92 0.00 0.00 175.35 175.07 1kgl n GLY 99 N 2.48 0.90 0.05 -3.33 0.00 -1.26 -0.48 105.19 103.55 1kgl n GLY 99 Ca -0.04 -0.25 0.13 0.00 0.00 0.00 0.00 46.02 45.86 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 0.13 -4.25 1.61 1.02 -1.26 -4.88 120.64 113.01 1kgl n GLU 100 Ca 0.00 0.10 -0.20 0.00 -0.02 0.00 0.00 57.16 57.04 1kgl n GLU 100 Cb 0.00 -1.64 -0.12 0.00 -0.02 0.00 0.00 31.44 29.65 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 -3.06 0.92 -0.37 3.49 -0.14 -1.26 -5.13 119.74 114.19 1kgl s LYS 101 Ca 0.12 -0.96 -0.27 0.00 -1.36 0.00 0.00 55.97 53.50 1kgl s LYS 101 Cb 0.16 -0.99 0.02 0.00 -1.68 0.00 0.00 37.83 35.34 1kgl s LYS 101 CO 0.58 0.23 1.01 -1.21 -0.76 0.00 0.00 175.35 175.20 1kgl s GLU 102 N -1.64 3.89 -1.14 1.68 0.41 -1.26 -3.97 118.70 116.66 1kgl s GLU 102 Ca 0.01 0.72 -0.05 0.00 -0.41 0.00 0.00 54.97 55.24 1kgl s GLU 102 Cb -0.10 -3.80 0.01 0.00 -1.78 0.00 0.00 34.13 28.46 1kgl s GLU 102 CO 0.02 -1.01 0.99 0.41 -0.49 0.00 0.00 175.26 175.18 1kgl n GLY 103 N 4.31 -0.33 3.76 -1.39 0.00 -1.26 -2.60 105.19 107.68 1kgl n GLY 103 Ca 0.09 0.11 -0.39 0.00 0.00 0.00 0.00 46.02 45.83 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 -5.86 4.43 0.00 1.61 3.52 -1.25 -4.37 118.95 117.03 1kgl s ARG 104 Ca 0.36 0.96 -0.02 0.00 -0.13 0.00 0.00 55.73 56.90 1kgl s ARG 104 Cb -0.16 -3.33 0.01 0.00 -1.56 0.00 0.00 34.95 29.91 1kgl s ARG 104 CO 0.64 0.38 0.10 0.41 -0.81 0.00 0.00 175.30 176.02 1kgl n GLY 105 N 2.23 0.73 3.48 8.12 0.00 -0.69 -0.60 105.19 118.47 1kgl n GLY 105 Ca -0.05 -0.87 -0.09 0.00 0.00 0.00 0.00 46.02 45.01 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 -3.55 0.03 -0.04 1.61 1.48 -0.59 -0.62 118.94 117.27 1kgl s TRP 106 Ca 0.02 -0.38 -0.01 0.00 -1.06 0.00 0.00 56.10 54.68 1kgl s TRP 106 Cb -0.00 0.28 0.03 0.00 -1.16 0.00 0.00 33.47 32.62 1kgl s TRP 106 CO 0.00 -0.87 0.02 0.99 -4.06 0.00 0.00 176.95 173.03 1kgl s THR 107 N -3.90 0.08 -0.06 0.66 2.01 0.31 -1.21 115.64 113.53 1kgl s THR 107 Ca 0.12 0.21 0.02 0.00 0.31 0.00 0.00 61.69 62.34 1kgl s THR 107 Cb 0.00 -0.24 0.02 0.00 0.01 0.00 0.00 72.50 72.29 1kgl s THR 107 CO -0.02 0.16 -0.10 -1.58 -0.69 0.00 0.00 174.62 172.40 1kgl s GLN 108 N 1.48 1.43 0.19 4.92 0.74 -0.09 -0.71 119.66 127.62 1kgl s GLN 108 Ca -0.04 -0.31 -0.13 0.00 0.05 0.00 0.00 55.36 54.93 1kgl s GLN 108 Cb -0.13 -1.26 0.01 0.00 1.10 0.00 0.00 33.01 32.73 1kgl s GLN 108 CO -0.03 -0.03 0.41 1.67 -0.55 0.00 0.00 175.29 176.76 1kgl s TRP 109 N 0.83 0.16 -0.15 1.67 -2.14 -0.52 -0.74 118.94 118.05 1kgl s TRP 109 Ca -0.12 -0.52 -0.04 0.00 2.66 0.00 0.00 56.10 58.08 1kgl s TRP 109 Cb -0.15 0.17 -0.03 0.00 -3.10 0.00 0.00 33.47 30.36 1kgl s TRP 109 CO 0.02 -0.84 -0.01 0.42 -2.66 0.00 0.00 176.95 173.88 1kgl s ILE 110 N -3.93 4.18 -0.43 0.66 1.01 -1.26 -0.42 121.20 121.00 1kgl s ILE 110 Ca 0.14 -0.26 0.03 0.00 0.00 0.00 0.00 60.65 60.56 1kgl s ILE 110 Cb 0.01 -2.84 0.12 0.00 0.01 0.00 0.00 42.46 39.76 1kgl s ILE 110 CO -0.00 0.50 0.16 -1.61 0.00 0.00 0.00 174.94 173.99 1kgl s GLU 111 N 0.23 1.77 7.48 2.79 2.02 0.36 -4.99 118.70 128.36 1kgl s GLU 111 Ca -0.00 -2.21 0.00 0.00 0.02 0.00 0.00 54.97 52.77 1kgl s GLU 111 Cb -0.13 -3.30 0.00 0.00 0.10 0.00 0.00 34.13 30.79 1kgl s GLU 111 CO 0.02 -1.03 0.00 0.41 0.02 0.00 0.00 175.26 174.68 1kgl n GLY 112 N 3.76 2.26 1.31 -1.39 0.00 -1.26 -2.33 105.19 107.54 1kgl n GLY 112 Ca 0.04 -0.35 0.07 0.00 0.00 0.00 0.00 46.02 45.78 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 9.32 3.85 -4.33 1.61 5.68 -1.26 -4.97 116.55 126.45 1kgl n ASP 113 Ca 0.00 -2.40 -0.34 0.00 -0.50 0.00 0.00 54.79 51.55 1kgl n ASP 113 Cb 0.00 -0.53 -0.14 0.00 -1.14 0.00 0.00 41.12 39.31 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 -1.88 3.35 -0.23 0.11 2.02 -0.98 -1.14 118.70 119.95 1kgl s GLU 114 Ca 0.39 -0.67 -0.26 0.00 0.02 0.00 0.00 54.97 54.44 1kgl s GLU 114 Cb 0.26 -2.78 -0.00 0.00 0.10 0.00 0.00 34.13 31.71 1kgl s GLU 114 CO 0.17 0.02 0.90 -1.17 0.02 0.00 0.00 175.26 175.19 1kgl s LEU 115 N 0.87 4.10 -0.25 1.80 2.96 0.13 -0.49 118.68 127.80 1kgl s LEU 115 Ca -0.03 1.17 -0.07 0.00 -0.22 0.00 0.00 54.13 54.98 1kgl s LEU 115 Cb -0.15 -3.31 -0.02 0.00 0.50 0.00 0.00 46.19 43.21 1kgl s LEU 115 CO 0.00 -0.54 0.06 -1.00 -1.32 0.00 0.00 176.35 173.55 1kgl s HIS 116 N 2.83 3.08 -0.13 5.38 3.76 0.44 -0.72 115.29 129.93 1kgl s HIS 116 Ca 0.38 -0.57 0.01 0.00 -0.15 0.00 0.00 55.06 54.73 1kgl s HIS 116 Cb -0.15 -2.23 -0.01 0.00 1.11 0.00 0.00 32.58 31.30 1kgl s HIS 116 CO 0.08 -0.42 -0.15 -1.17 -0.85 0.00 0.00 174.74 172.23 1kgl s LEU 117 N 1.58 2.55 -0.18 0.89 2.96 -0.15 -1.44 118.68 124.90 1kgl s LEU 117 Ca 0.06 -0.41 -0.02 0.00 -0.22 0.00 0.00 54.13 53.54 1kgl s LEU 117 Cb -0.15 -1.57 -0.01 0.00 0.50 0.00 0.00 46.19 44.96 1kgl s LEU 117 CO 0.03 0.14 -0.10 -1.61 -1.32 0.00 0.00 176.35 173.49 1kgl s GLU 118 N 0.50 3.33 -0.07 1.98 0.41 0.11 -0.69 118.70 124.27 1kgl s GLU 118 Ca -0.10 -0.68 0.03 0.00 -0.41 0.00 0.00 54.97 53.81 1kgl s GLU 118 Cb -0.16 -2.80 -0.02 0.00 -1.78 0.00 0.00 34.13 29.36 1kgl s GLU 118 CO 0.05 -0.04 -0.16 -1.64 -0.49 0.00 0.00 175.26 172.97 1kgl s MET 119 N 1.02 2.67 -0.04 1.61 -1.94 0.21 -0.53 119.30 122.30 1kgl s MET 119 Ca -0.01 -0.74 0.04 0.00 -1.71 0.00 0.00 55.69 53.27 1kgl s MET 119 Cb -0.15 -2.38 -0.00 0.00 2.01 0.00 0.00 34.83 34.32 1kgl s MET 119 CO -0.01 0.50 -0.16 1.03 -0.01 0.00 0.00 175.02 176.37 1kgl s ARG 120 N -0.41 1.65 -0.23 2.03 0.52 0.21 -0.57 118.95 122.15 1kgl s ARG 120 Ca 0.04 -0.55 -0.11 0.00 -0.52 0.00 0.00 55.73 54.60 1kgl s ARG 120 Cb -0.12 -1.44 0.09 0.00 0.52 0.00 0.00 34.95 33.99 1kgl s ARG 120 CO 0.02 0.21 0.54 0.00 0.02 0.00 0.00 175.30 176.09 1kgl s ALA 121 N 0.10 -1.51 -1.45 2.13 0.00 -0.82 -1.71 121.76 118.50 1kgl s ALA 121 Ca -0.04 1.94 -0.10 0.00 0.00 0.00 0.00 51.96 53.76 1kgl s ALA 121 Cb -0.11 -1.34 0.05 0.00 0.00 0.00 0.00 23.12 21.72 1kgl s ALA 121 CO 0.02 -0.56 0.95 0.39 0.00 0.00 0.00 175.76 176.56 1kgl n GLU 122 N 4.81 -5.78 -0.24 0.00 -0.58 -1.07 -1.58 120.64 116.20 1kgl n GLU 122 Ca -0.16 0.64 0.00 0.00 -0.42 0.00 0.00 57.16 57.22 1kgl n GLU 122 Cb 0.53 -5.49 0.00 0.00 -0.57 0.00 0.00 31.44 25.92 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 -1.70 1.36 3.68 0.62 0.00 -1.25 -5.03 105.19 102.88 1kgl n GLY 123 Ca -0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.31 5.18 -0.17 1.61 1.01 -0.61 -5.07 120.40 120.04 1kgl s VAL 124 Ca 0.00 0.82 -0.04 0.00 0.00 0.00 0.00 61.98 62.75 1kgl s VAL 124 Cb 0.00 -3.77 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 1kgl s VAL 124 CO 0.00 0.25 -0.02 -0.89 0.00 0.00 0.00 175.10 174.44 1kgl s THR 125 N 1.22 3.99 -0.10 3.92 2.01 -1.26 -1.94 115.64 123.48 1kgl s THR 125 Ca 0.22 -0.32 0.02 0.00 0.31 0.00 0.00 61.69 61.92 1kgl s THR 125 Cb -0.15 -2.76 0.01 0.00 0.01 0.00 0.00 72.50 69.61 1kgl s THR 125 CO 0.09 0.48 -0.16 0.00 -0.69 0.00 0.00 174.62 174.34 1kgl s LYS 127 N 0.87 4.06 -0.04 0.00 -0.14 -0.66 -0.62 119.74 123.22 1kgl s LYS 127 Ca -0.09 0.32 0.03 0.00 -1.36 0.00 0.00 55.97 54.88 1kgl s LYS 127 Cb -0.15 -3.31 0.00 0.00 -1.68 0.00 0.00 37.83 32.69 1kgl s LYS 127 CO 0.00 0.48 -0.13 -0.65 -0.76 0.00 0.00 175.35 174.29 1kgl s GLN 128 N -0.35 1.43 -0.11 1.68 -0.21 0.13 -1.17 119.66 121.06 1kgl s GLN 128 Ca 0.22 -0.45 0.02 0.00 0.02 0.00 0.00 55.36 55.17 1kgl s GLN 128 Cb -0.15 -1.26 -0.01 0.00 1.00 0.00 0.00 33.01 32.59 1kgl s GLN 128 CO 0.10 0.15 -0.18 0.08 -2.12 0.00 0.00 175.29 173.32 1kgl s VAL 129 N 0.22 2.62 -0.04 1.09 1.01 -0.86 -0.98 120.40 123.46 1kgl s VAL 129 Ca -0.06 -0.82 0.02 0.00 0.00 0.00 0.00 61.98 61.12 1kgl s VAL 129 Cb -0.11 -2.06 0.01 0.00 0.00 0.00 0.00 36.38 34.22 1kgl s VAL 129 CO 0.02 0.54 -0.09 -0.36 0.00 0.00 0.00 175.10 175.21 1kgl s PHE 130 N 0.31 1.03 -0.15 5.22 0.40 0.10 -0.14 117.98 124.75 1kgl s PHE 130 Ca -0.14 -0.30 -0.06 0.00 -0.60 0.00 0.00 56.93 55.83 1kgl s PHE 130 Cb -0.17 -0.78 -0.04 0.00 0.51 0.00 0.00 43.02 42.55 1kgl s PHE 130 CO 0.07 -0.17 0.06 0.21 0.70 0.00 0.00 175.22 176.10 1kgl s LYS 131 N 0.50 3.69 -0.08 0.44 2.20 0.52 0.20 119.74 127.21 1kgl s LYS 131 Ca -0.08 -0.31 -0.30 0.00 -0.36 0.00 0.00 55.97 54.91 1kgl s LYS 131 Cb -0.12 -3.13 -0.04 0.00 -1.51 0.00 0.00 37.83 33.03 1kgl s LYS 131 CO 0.01 0.45 1.50 0.21 -0.36 0.00 0.00 175.35 177.16 1kgl s LYS 132 N -0.14 4.21 -0.04 4.03 2.20 -0.29 -1.11 119.74 128.60 1kgl s LYS 132 Ca 0.07 2.00 0.01 0.00 -0.36 0.00 0.00 55.97 57.69 1kgl s LYS 132 Cb -0.12 -3.85 -0.03 0.00 -1.51 0.00 0.00 37.83 32.32 1kgl s LYS 132 CO 0.01 -0.76 -0.03 1.33 -0.36 0.00 0.00 175.35 175.54 1kgl n VAL 133 N 5.31 0.22 -1.24 4.02 0.24 0.02 -4.98 118.33 121.93 1kgl n VAL 133 Ca 0.16 -0.09 0.00 0.00 -2.04 0.00 0.00 64.34 62.36 1kgl n VAL 133 Cb 0.43 -0.68 0.00 0.00 -1.47 0.00 0.00 33.84 32.13 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26