#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 0.00 -0.07 0.03 -0.04 -1.26 -4.76 135.00 128.89 1kgl n PRO 1 Ca 0.00 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.41 1kgl n PRO 1 Cb 0.00 -0.56 -0.15 0.00 -0.04 0.00 0.00 33.50 32.74 1kgl n PRO 1 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1kgl n VAL 2 N -0.35 1.01 -2.20 0.52 0.31 -1.26 -4.97 118.33 111.38 1kgl n VAL 2 Ca 0.00 -0.73 -0.00 0.00 -0.01 0.00 0.00 64.34 63.60 1kgl n VAL 2 Cb 0.00 -0.37 -0.00 0.00 -0.91 0.00 0.00 33.84 32.56 1kgl n VAL 2 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1kgl n ASP 3 N -2.59 -5.48 -0.28 4.52 -0.08 -1.26 -4.95 116.55 106.43 1kgl n ASP 3 Ca -0.25 0.84 0.00 0.00 -1.51 0.00 0.00 54.79 53.87 1kgl n ASP 3 Cb 0.99 -3.52 0.00 0.00 2.34 0.00 0.00 41.12 40.92 1kgl n ASP 3 CO 0.00 0.00 0.00 0.49 0.12 0.00 0.00 177.20 177.81 1kgl n PHE 4 N 0.41 0.00 -1.64 -0.67 3.01 -1.26 -4.93 117.46 112.38 1kgl n PHE 4 Ca -0.00 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 58.03 1kgl n PHE 4 Cb 0.00 -0.05 -0.03 0.00 -0.01 0.00 0.00 39.48 39.38 1kgl n PHE 4 CO 0.00 0.00 0.00 0.09 1.01 0.00 0.00 176.76 177.86 1kgl n ASN 5 N -0.21 3.82 0.00 4.37 3.02 -1.26 -4.60 115.26 120.40 1kgl n ASN 5 Ca 0.00 0.72 0.00 0.00 -0.03 0.00 0.00 54.58 55.27 1kgl n ASN 5 Cb 0.14 -1.51 0.00 0.00 -0.61 0.00 0.00 39.78 37.79 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 4.89 0.36 3.36 7.41 0.00 -0.78 -5.00 105.19 115.43 1kgl n GLY 6 Ca 0.23 -1.29 -0.38 0.00 0.00 0.00 0.00 46.02 44.59 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 -1.95 3.18 -0.25 1.61 6.14 0.27 -0.84 117.35 125.51 1kgl s TYR 7 Ca 0.00 -0.92 0.00 0.00 0.64 0.00 0.00 57.07 56.79 1kgl s TYR 7 Cb 0.00 -2.31 0.04 0.00 0.42 0.00 0.00 41.96 40.12 1kgl s TYR 7 CO 0.00 -0.57 -0.09 -1.58 0.64 0.00 0.00 175.55 173.95 1kgl s TRP 8 N 1.52 3.14 0.02 4.97 0.52 0.64 -0.97 118.94 128.78 1kgl s TRP 8 Ca 0.03 -1.91 -0.15 0.00 0.02 0.00 0.00 56.10 54.08 1kgl s TRP 8 Cb -0.18 -2.00 -0.06 0.00 -1.15 0.00 0.00 33.47 30.08 1kgl s TRP 8 CO 0.04 -0.81 0.44 -1.59 0.02 0.00 0.00 176.95 175.05 1kgl s LYS 9 N 1.22 3.95 -0.17 4.98 -2.85 -0.14 -0.55 119.74 126.17 1kgl s LYS 9 Ca -0.04 0.44 -0.29 0.00 -1.00 0.00 0.00 55.97 55.08 1kgl s LYS 9 Cb -0.18 -3.19 -0.03 0.00 -2.06 0.00 0.00 37.83 32.37 1kgl s LYS 9 CO -0.05 0.66 1.54 1.41 0.10 0.00 0.00 175.35 179.01 1kgl s MET 10 N -1.19 4.00 -0.05 1.78 -2.45 -0.90 -0.41 119.30 120.07 1kgl s MET 10 Ca 0.26 1.78 -0.24 0.00 -1.25 0.00 0.00 55.69 56.24 1kgl s MET 10 Cb -0.17 -3.96 -0.25 0.00 1.25 0.00 0.00 34.83 31.70 1kgl s MET 10 CO 0.15 -1.04 0.98 -0.07 1.05 0.00 0.00 175.02 176.09 1kgl h LEU 11 N 10.84 0.28 -7.43 4.11 3.38 -0.86 -3.48 115.31 122.15 1kgl h LEU 11 Ca -0.33 -0.84 -0.05 0.00 0.09 0.00 0.00 57.88 56.75 1kgl h LEU 11 Cb 1.15 -0.09 -0.13 0.00 0.09 0.00 0.00 40.66 41.68 1kgl h LEU 11 CO 0.98 1.09 -0.07 -0.44 0.09 0.00 0.00 178.44 180.09 1kgl s SER 12 N -6.48 -0.23 -0.22 -0.43 0.01 -1.20 -5.00 113.70 100.14 1kgl s SER 12 Ca -0.15 -0.34 -0.04 0.00 1.31 0.00 0.00 55.95 56.73 1kgl s SER 12 Cb 0.01 0.48 0.11 0.00 0.21 0.00 0.00 66.02 66.83 1kgl s SER 12 CO 0.76 -0.87 0.36 0.21 0.41 0.00 0.00 173.24 174.11 1kgl s ASN 13 N -2.81 0.29 -0.00 2.44 2.47 -1.26 -1.67 114.94 114.39 1kgl s ASN 13 Ca 0.04 0.35 -0.00 0.00 0.42 0.00 0.00 52.86 53.66 1kgl s ASN 13 Cb 0.02 1.04 -0.00 0.00 -1.45 0.00 0.00 41.25 40.85 1kgl s ASN 13 CO -0.11 -0.28 -0.01 1.21 -3.72 0.00 0.00 177.10 174.19 1kgl n GLU 14 N 5.36 0.01 -2.03 0.43 2.13 -0.54 -4.79 120.64 121.21 1kgl n GLU 14 Ca -0.05 0.15 -0.26 0.00 0.66 0.00 0.00 57.16 57.66 1kgl n GLU 14 Cb 0.50 -0.67 0.02 0.00 0.27 0.00 0.00 31.44 31.57 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 -2.41 5.28 0.04 4.31 5.15 -1.26 -4.81 115.26 121.54 1kgl n ASN 15 Ca -0.00 -3.75 -0.11 0.00 -0.60 0.00 0.00 54.58 50.11 1kgl n ASN 15 Cb 0.01 -0.46 0.01 0.00 -0.53 0.00 0.00 39.78 38.81 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 2.26 0.65 -0.97 1.20 3.57 -1.89 -2.57 116.94 119.20 1kgl h PHE 16 Ca 0.39 -0.29 0.01 0.00 3.53 0.00 0.00 57.97 61.61 1kgl h PHE 16 Cb 1.29 -0.10 -0.05 0.00 2.79 0.00 0.00 35.95 39.88 1kgl h PHE 16 CO 0.92 1.06 0.64 0.93 -2.23 0.00 0.00 178.31 179.63 1kgl h GLU 17 N 0.33 1.26 -0.50 1.11 5.08 -1.87 -0.32 114.58 119.67 1kgl h GLU 17 Ca -0.03 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.13 1kgl h GLU 17 Cb 1.32 -0.28 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 1kgl h GLU 17 CO 0.13 0.84 -0.17 1.49 -1.00 0.00 0.00 179.01 180.30 1kgl h GLU 18 N 1.30 1.00 -0.29 2.33 4.81 -1.94 -1.54 114.58 120.25 1kgl h GLU 18 Ca 0.36 -0.40 0.02 0.00 -0.13 0.00 0.00 59.36 59.21 1kgl h GLU 18 Cb -0.13 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.17 1kgl h GLU 18 CO -0.08 1.08 0.13 -0.92 -0.73 0.00 0.00 179.01 178.49 1kgl h TYR 19 N 0.86 0.24 -0.34 0.92 3.20 -1.31 -0.64 116.97 119.90 1kgl h TYR 19 Ca 0.12 0.01 -0.17 0.00 3.14 0.00 0.00 58.73 61.84 1kgl h TYR 19 Cb 0.74 -0.06 -0.00 0.00 1.54 0.00 0.00 36.73 38.94 1kgl h TYR 19 CO 0.05 0.12 -0.44 -0.07 -1.64 0.00 0.00 178.16 176.18 1kgl h LEU 20 N 0.27 0.94 -0.76 2.82 3.38 -1.12 -2.68 115.31 118.17 1kgl h LEU 20 Ca 0.12 -0.46 0.10 0.00 0.09 0.00 0.00 57.88 57.74 1kgl h LEU 20 Cb 0.06 -0.27 -0.07 0.00 0.09 0.00 0.00 40.66 40.46 1kgl h LEU 20 CO -0.10 1.24 0.39 -0.09 0.09 0.00 0.00 178.44 179.98 1kgl h ARG 21 N 0.70 0.63 -0.10 1.13 2.43 -1.32 -1.87 114.38 115.97 1kgl h ARG 21 Ca 0.04 -0.04 0.03 0.00 -0.81 0.00 0.00 59.98 59.21 1kgl h ARG 21 Cb 1.03 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 30.44 1kgl h ARG 21 CO 0.10 0.42 0.15 0.00 -1.51 0.00 0.00 179.97 179.13 1kgl h ALA 22 N 1.45 1.56 -0.06 2.80 0.00 -1.00 -1.91 119.26 122.11 1kgl h ALA 22 Ca 0.38 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.28 1kgl h ALA 22 Cb 0.41 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1kgl h ALA 22 CO -0.28 -0.21 0.00 1.28 0.00 0.00 0.00 179.25 180.05 1kgl n LEU 23 N -3.57 0.99 -2.99 0.00 4.77 -0.77 -4.74 117.00 110.69 1kgl n LEU 23 Ca -0.00 -0.38 -0.14 0.00 -0.03 0.00 0.00 56.01 55.46 1kgl n LEU 23 Cb 0.25 -0.03 0.07 0.00 -2.33 0.00 0.00 43.42 41.38 1kgl n LEU 23 CO 0.24 0.19 0.10 -0.67 -1.33 0.00 0.00 177.39 175.92 1kgl n ASP 24 N -0.18 -2.27 -4.88 -1.43 2.03 -0.72 -5.01 116.55 104.10 1kgl n ASP 24 Ca 0.18 -0.50 -0.34 0.00 0.52 0.00 0.00 54.79 54.65 1kgl n ASP 24 Cb 0.25 -4.28 -0.05 0.00 -0.72 0.00 0.00 41.12 36.31 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1kgl s VAL 25 N -3.29 5.19 0.67 5.18 1.01 -0.79 -5.02 120.40 123.36 1kgl s VAL 25 Ca 0.03 0.22 -0.16 0.00 0.00 0.00 0.00 61.98 62.07 1kgl s VAL 25 Cb -0.01 -3.61 0.01 0.00 0.00 0.00 0.00 36.38 32.76 1kgl s VAL 25 CO 0.60 0.24 1.17 0.54 0.00 0.00 0.00 175.10 177.65 1kgl s ASN 26 N -1.95 4.75 0.18 3.32 2.20 -1.26 -4.58 114.94 117.60 1kgl s ASN 26 Ca 0.33 2.22 -0.14 0.00 -0.94 0.00 0.00 52.86 54.34 1kgl s ASN 26 Cb -0.13 -2.58 0.08 0.00 -2.00 0.00 0.00 41.25 36.62 1kgl s ASN 26 CO 0.19 -1.88 1.84 0.58 -2.94 0.00 0.00 177.10 174.89 1kgl h VAL 27 N 0.07 1.12 -0.21 3.54 2.07 -1.99 -1.99 116.25 118.86 1kgl h VAL 27 Ca -0.48 -0.24 0.04 0.00 0.82 0.00 0.00 66.70 66.84 1kgl h VAL 27 Cb 1.28 0.35 -0.04 0.00 -1.52 0.00 0.00 31.29 31.36 1kgl h VAL 27 CO 0.52 0.13 -0.01 0.00 0.02 0.00 0.00 177.57 178.23 1kgl h ALA 28 N 1.21 0.18 -0.65 1.67 0.00 -1.99 -0.76 119.26 118.91 1kgl h ALA 28 Ca 0.20 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1kgl h ALA 28 Cb -0.06 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1kgl h ALA 28 CO -0.05 -0.44 0.40 1.25 0.00 0.00 0.00 179.25 180.40 1kgl h LEU 29 N 0.05 0.78 -0.32 0.00 6.46 -1.94 -0.90 115.31 119.42 1kgl h LEU 29 Ca 0.10 -0.06 0.07 0.00 -0.12 0.00 0.00 57.88 57.88 1kgl h LEU 29 Cb 0.14 -0.20 -0.07 0.00 -0.73 0.00 0.00 40.66 39.80 1kgl h LEU 29 CO -0.18 0.60 -0.13 0.03 -0.62 0.00 0.00 178.44 178.14 1kgl h ARG 30 N 0.88 -0.07 -0.40 1.25 3.08 -1.26 0.32 114.38 118.19 1kgl h ARG 30 Ca 0.23 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.27 1kgl h ARG 30 Cb -0.04 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.01 1kgl h ARG 30 CO -0.04 -0.05 0.17 0.87 -1.07 0.00 0.00 179.97 179.85 1kgl h LYS 31 N -0.07 0.59 0.42 0.04 1.79 -1.03 -1.89 116.57 116.42 1kgl h LYS 31 Ca 0.16 -0.10 -0.02 0.00 -2.18 0.00 0.00 60.65 58.51 1kgl h LYS 31 Cb 0.32 -0.10 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 1kgl h LYS 31 CO -0.37 0.55 -0.20 0.82 -1.08 0.00 0.00 179.45 179.16 1kgl h ILE 32 N 0.50 0.59 -0.83 1.86 2.04 -1.15 -2.38 117.51 118.14 1kgl h ILE 32 Ca 0.13 -0.11 0.02 0.00 1.00 0.00 0.00 64.86 65.90 1kgl h ILE 32 Cb 0.17 0.64 -0.04 0.00 -0.74 0.00 0.00 36.82 36.85 1kgl h ILE 32 CO -0.01 0.02 0.55 0.00 0.00 0.00 0.00 178.15 178.71 1kgl h ALA 33 N -0.07 1.44 0.00 1.87 0.00 -0.97 -1.36 119.26 120.17 1kgl h ALA 33 Ca -0.06 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.68 1kgl h ALA 33 Cb 0.47 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1kgl h ALA 33 CO 0.10 0.50 -0.57 -0.97 0.00 0.00 0.00 179.25 178.30 1kgl h ASN 34 N 1.08 0.00 1.07 0.00 -1.24 -1.42 -3.28 115.58 111.80 1kgl h ASN 34 Ca 0.31 0.00 -0.12 0.00 0.71 0.00 0.00 56.30 57.21 1kgl h ASN 34 Cb -0.06 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 38.97 1kgl h ASN 34 CO -0.08 0.57 -0.55 -0.07 -1.29 0.00 0.00 177.43 176.01 1kgl h LEU 35 N 0.00 0.00 -9.98 0.34 3.38 -1.07 -3.47 115.31 104.50 1kgl h LEU 35 Ca -0.01 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.44 1kgl h LEU 35 Cb 1.02 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.85 1kgl h LEU 35 CO 0.07 0.55 0.58 -0.76 0.09 0.00 0.00 178.44 178.98 1kgl s LEU 36 N -6.84 4.09 -0.85 1.67 1.43 -0.54 -5.03 118.68 112.60 1kgl s LEU 36 Ca 0.01 2.59 -0.05 0.00 -1.03 0.00 0.00 54.13 55.66 1kgl s LEU 36 Cb 0.10 -4.07 0.21 0.00 0.03 0.00 0.00 46.19 42.46 1kgl s LEU 36 CO 0.74 -1.02 0.74 -0.54 0.23 0.00 0.00 176.35 176.49 1kgl s LYS 37 N -2.50 3.29 0.63 1.70 -0.14 -1.26 -5.02 119.74 116.44 1kgl s LYS 37 Ca 0.62 -2.94 -0.14 0.00 -1.36 0.00 0.00 55.97 52.15 1kgl s LYS 37 Cb -0.36 -4.07 -0.02 0.00 -1.68 0.00 0.00 37.83 31.70 1kgl s LYS 37 CO 0.45 -1.24 1.06 -1.25 -0.76 0.00 0.00 175.35 173.61 1kgl s PRO 38 N -0.75 3.13 -0.21 -1.68 0.04 -1.26 -4.78 135.00 129.49 1kgl s PRO 38 Ca 0.24 1.14 -0.01 0.00 0.04 0.00 0.00 61.00 62.40 1kgl s PRO 38 Cb -0.12 -2.01 0.01 0.00 0.04 0.00 0.00 34.50 32.43 1kgl s PRO 38 CO -0.09 -0.96 -0.12 -0.51 0.04 0.00 0.00 177.00 175.37 1kgl s ASP 39 N -3.10 3.78 -0.51 6.66 -0.00 -0.03 -2.12 116.67 121.35 1kgl s ASP 39 Ca 0.62 -0.63 -0.25 0.00 -0.00 0.00 0.00 52.55 52.29 1kgl s ASP 39 Cb -0.16 -1.60 0.03 0.00 -0.00 0.00 0.00 42.92 41.19 1kgl s ASP 39 CO 0.43 -0.04 0.97 -0.54 -0.00 0.00 0.00 175.17 175.99 1kgl s LYS 40 N 1.35 3.47 -0.46 8.23 1.02 0.28 -0.64 119.74 133.00 1kgl s LYS 40 Ca 0.04 0.04 -0.18 0.00 0.02 0.00 0.00 55.97 55.89 1kgl s LYS 40 Cb -0.14 -3.98 0.04 0.00 -0.52 0.00 0.00 37.83 33.23 1kgl s LYS 40 CO -0.08 -1.37 0.50 -2.00 -0.92 0.00 0.00 175.35 171.48 1kgl s GLU 41 N 3.97 3.09 -0.19 1.68 2.12 -0.24 -0.26 118.70 128.88 1kgl s GLU 41 Ca 0.36 -0.89 -0.07 0.00 0.36 0.00 0.00 54.97 54.73 1kgl s GLU 41 Cb -0.11 -4.04 -0.04 0.00 0.26 0.00 0.00 34.13 30.21 1kgl s GLU 41 CO 0.24 -1.01 0.06 0.42 -0.54 0.00 0.00 175.26 174.43 1kgl s ILE 42 N 2.25 4.71 -0.33 -3.70 1.01 -0.02 -1.31 121.20 123.82 1kgl s ILE 42 Ca 0.12 -0.06 -0.02 0.00 0.00 0.00 0.00 60.65 60.70 1kgl s ILE 42 Cb -0.19 -3.14 0.06 0.00 0.01 0.00 0.00 42.46 39.21 1kgl s ILE 42 CO 0.12 0.44 0.05 -0.69 0.00 0.00 0.00 174.94 174.85 1kgl s VAL 43 N 0.60 3.04 -0.30 2.92 1.01 -0.67 -1.87 120.40 125.13 1kgl s VAL 43 Ca 0.03 -1.57 -0.11 0.00 0.00 0.00 0.00 61.98 60.33 1kgl s VAL 43 Cb -0.13 -2.84 -0.04 0.00 0.00 0.00 0.00 36.38 33.37 1kgl s VAL 43 CO 0.01 -0.26 0.20 -1.58 0.00 0.00 0.00 175.10 173.48 1kgl s GLN 44 N 1.21 3.82 -0.92 2.72 0.74 -1.26 -1.02 119.66 124.95 1kgl s GLN 44 Ca -0.01 -0.41 -0.04 0.00 0.05 0.00 0.00 55.36 54.94 1kgl s GLN 44 Cb -0.20 -3.70 0.23 0.00 1.10 0.00 0.00 33.01 30.44 1kgl s GLN 44 CO -0.02 -0.25 0.83 0.34 -0.55 0.00 0.00 175.29 175.64 1kgl s ASP 45 N 1.75 6.32 1.00 6.67 -1.08 0.77 -4.88 116.67 127.22 1kgl s ASP 45 Ca 0.07 -3.55 0.00 0.00 -0.52 0.00 0.00 52.55 48.55 1kgl s ASP 45 Cb -0.16 -2.00 0.00 0.00 -1.46 0.00 0.00 42.92 39.30 1kgl s ASP 45 CO 0.11 -0.25 0.00 0.61 0.52 0.00 0.00 175.17 176.16 1kgl n GLY 46 N 2.63 1.23 0.10 2.66 0.00 -1.26 -1.80 105.19 108.75 1kgl n GLY 46 Ca 0.20 0.24 -0.02 0.00 0.00 0.00 0.00 46.02 46.44 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 -3.28 1.61 2.03 -1.95 -3.46 116.42 111.37 1kgl h ASP 47 Ca 0.00 0.00 -0.57 0.00 -0.73 0.00 0.00 57.03 55.73 1kgl h ASP 47 Cb 0.00 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.44 1kgl h ASP 47 CO 0.00 0.74 0.87 -2.28 -1.03 0.00 0.00 179.24 177.54 1kgl s HIS 48 N -2.83 3.05 -0.10 4.15 2.46 -0.74 -1.08 115.29 120.19 1kgl s HIS 48 Ca 0.01 1.12 0.02 0.00 0.47 0.00 0.00 55.06 56.69 1kgl s HIS 48 Cb 0.09 -3.74 0.01 0.00 -0.13 0.00 0.00 32.58 28.80 1kgl s HIS 48 CO 0.79 -0.98 -0.17 1.41 -2.47 0.00 0.00 174.74 173.32 1kgl s MET 49 N 3.76 2.37 -0.44 2.88 1.75 0.81 -0.16 119.30 130.27 1kgl s MET 49 Ca 0.48 -0.63 -0.04 0.00 -1.25 0.00 0.00 55.69 54.25 1kgl s MET 49 Cb -0.13 -1.94 0.12 0.00 2.84 0.00 0.00 34.83 35.72 1kgl s MET 49 CO 0.17 0.01 0.25 0.42 -0.65 0.00 0.00 175.02 175.21 1kgl s ILE 50 N 0.78 3.47 -0.50 10.11 1.09 -0.19 -1.53 121.20 134.44 1kgl s ILE 50 Ca -0.11 -2.08 -0.21 0.00 -1.10 0.00 0.00 60.65 57.15 1kgl s ILE 50 Cb -0.16 -3.35 0.04 0.00 -1.06 0.00 0.00 42.46 37.93 1kgl s ILE 50 CO 0.01 -0.72 0.72 -0.63 -0.10 0.00 0.00 174.94 174.22 1kgl s ILE 51 N 1.08 4.73 -0.53 2.92 1.01 -0.04 -1.66 121.20 128.70 1kgl s ILE 51 Ca 0.09 -0.08 -0.15 0.00 0.00 0.00 0.00 60.65 60.50 1kgl s ILE 51 Cb -0.23 -4.34 0.13 0.00 0.01 0.00 0.00 42.46 38.03 1kgl s ILE 51 CO -0.04 -0.82 0.48 -0.13 0.00 0.00 0.00 174.94 174.43 1kgl s ARG 52 N 3.05 2.92 -0.68 2.79 0.52 -0.42 -1.00 118.95 126.14 1kgl s ARG 52 Ca 0.22 -1.73 -0.22 0.00 -0.52 0.00 0.00 55.73 53.48 1kgl s ARG 52 Cb -0.16 -4.25 0.07 0.00 0.52 0.00 0.00 34.95 31.14 1kgl s ARG 52 CO 0.16 -1.31 0.98 0.99 0.02 0.00 0.00 175.30 176.14 1kgl s THR 53 N 1.55 4.33 -0.20 0.02 2.01 0.25 -1.07 115.64 122.54 1kgl s THR 53 Ca 0.04 -0.42 -0.09 0.00 0.31 0.00 0.00 61.69 61.53 1kgl s THR 53 Cb -0.29 -4.70 -0.04 0.00 0.01 0.00 0.00 72.50 67.48 1kgl s THR 53 CO 0.02 -1.47 0.10 -0.76 -0.69 0.00 0.00 174.62 171.82 1kgl s LEU 54 N 4.02 3.97 -0.05 4.42 1.43 0.19 -1.12 118.68 131.55 1kgl s LEU 54 Ca 0.23 0.13 -0.12 0.00 -1.03 0.00 0.00 54.13 53.34 1kgl s LEU 54 Cb -0.16 -2.02 0.02 0.00 0.03 0.00 0.00 46.19 44.06 1kgl s LEU 54 CO 0.09 0.16 0.27 -0.55 0.23 0.00 0.00 176.35 176.55 1kgl s SER 55 N 0.48 -0.20 0.57 2.29 0.15 -1.23 -0.85 113.70 114.91 1kgl s SER 55 Ca 0.05 0.24 0.27 0.00 0.70 0.00 0.00 55.95 57.21 1kgl s SER 55 Cb -0.12 0.41 1.67 0.00 -1.71 0.00 0.00 66.02 66.27 1kgl s SER 55 CO 0.00 -0.29 2.21 0.71 1.20 0.00 0.00 173.24 177.06 1kgl h THR 56 N 4.26 0.62 0.02 6.45 1.35 -1.98 -2.78 112.91 120.85 1kgl h THR 56 Ca -0.28 -0.10 -0.00 0.00 -0.55 0.00 0.00 66.41 65.48 1kgl h THR 56 Cb 1.18 1.06 0.00 0.00 -1.73 0.00 0.00 68.15 68.66 1kgl h THR 56 CO 0.37 0.02 -0.01 0.15 -0.25 0.00 0.00 175.52 175.80 1kgl h PHE 57 N 0.00 -0.03 -2.02 4.73 3.57 -2.02 -3.48 116.94 117.69 1kgl h PHE 57 Ca -0.00 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 1kgl h PHE 57 Cb 0.06 0.01 -0.21 0.00 2.79 0.00 0.00 35.95 38.59 1kgl h PHE 57 CO 0.00 0.61 0.05 0.50 -2.23 0.00 0.00 178.31 177.24 1kgl s ARG 58 N -3.51 0.74 -0.08 1.11 3.52 -1.05 -5.17 118.95 114.51 1kgl s ARG 58 Ca -0.16 1.14 -0.09 0.00 -0.13 0.00 0.00 55.73 56.48 1kgl s ARG 58 Cb 0.00 0.23 -0.05 0.00 -1.56 0.00 0.00 34.95 33.57 1kgl s ARG 58 CO 0.65 -0.13 0.22 -0.80 -0.81 0.00 0.00 175.30 174.43 1kgl s ASN 59 N 1.20 6.52 -0.15 -2.12 0.01 -1.25 -3.47 114.94 115.66 1kgl s ASN 59 Ca -0.07 0.62 0.00 0.00 -0.71 0.00 0.00 52.86 52.71 1kgl s ASN 59 Cb -0.05 -2.13 0.02 0.00 0.41 0.00 0.00 41.25 39.50 1kgl s ASN 59 CO -0.13 0.38 -0.15 -0.47 -1.51 0.00 0.00 177.10 175.22 1kgl s TYR 60 N -1.01 2.27 -0.20 2.20 5.04 -0.27 -5.01 117.35 120.37 1kgl s TYR 60 Ca 0.18 -1.29 -0.02 0.00 -2.44 0.00 0.00 57.07 53.49 1kgl s TYR 60 Cb -0.13 -1.65 -0.01 0.00 0.35 0.00 0.00 41.96 40.52 1kgl s TYR 60 CO 0.07 -0.69 -0.08 0.42 -1.34 0.00 0.00 175.55 173.92 1kgl s ILE 61 N 1.46 3.15 -0.38 3.14 -1.09 -1.26 -0.58 121.20 125.63 1kgl s ILE 61 Ca 0.05 -0.58 -0.06 0.00 -2.23 0.00 0.00 60.65 57.82 1kgl s ILE 61 Cb -0.13 -2.40 0.07 0.00 -1.58 0.00 0.00 42.46 38.42 1kgl s ILE 61 CO -0.11 0.46 0.18 -0.04 -1.23 0.00 0.00 174.94 174.19 1kgl s MET 62 N 1.20 2.49 -0.33 2.79 -1.94 -0.17 -4.99 119.30 118.36 1kgl s MET 62 Ca 0.02 -1.41 -0.08 0.00 -1.71 0.00 0.00 55.69 52.51 1kgl s MET 62 Cb -0.14 -3.59 0.02 0.00 2.01 0.00 0.00 34.83 33.13 1kgl s MET 62 CO -0.03 -0.85 0.12 0.34 -0.01 0.00 0.00 175.02 174.59 1kgl s ASP 63 N 1.76 5.34 0.07 3.03 -1.08 -1.26 -0.86 116.67 123.66 1kgl s ASP 63 Ca 0.02 -0.90 -0.23 0.00 -0.52 0.00 0.00 52.55 50.91 1kgl s ASP 63 Cb -0.22 -1.91 0.06 0.00 -1.46 0.00 0.00 42.92 39.39 1kgl s ASP 63 CO 0.01 -0.28 0.54 0.72 0.52 0.00 0.00 175.17 176.68 1kgl s PHE 64 N 1.48 -0.45 -0.15 -5.34 -0.71 -0.58 -5.02 117.98 107.21 1kgl s PHE 64 Ca 0.01 0.45 -0.14 0.00 -1.04 0.00 0.00 56.93 56.21 1kgl s PHE 64 Cb -0.18 0.39 -0.05 0.00 -1.21 0.00 0.00 43.02 41.97 1kgl s PHE 64 CO 0.04 -0.69 0.31 -0.65 -1.34 0.00 0.00 175.22 172.89 1kgl s GLN 65 N -2.71 4.23 -0.01 1.99 -0.21 -1.26 -0.14 119.66 121.54 1kgl s GLN 65 Ca -0.04 0.14 -0.30 0.00 0.02 0.00 0.00 55.36 55.18 1kgl s GLN 65 Cb -0.00 -3.41 -0.06 0.00 1.00 0.00 0.00 33.01 30.54 1kgl s GLN 65 CO -0.04 0.27 1.49 0.08 -2.12 0.00 0.00 175.29 174.97 1kgl s VAL 66 N 0.37 3.61 0.00 1.09 1.01 -0.24 -2.25 120.40 123.98 1kgl s VAL 66 Ca 0.18 0.93 0.00 0.00 0.00 0.00 0.00 61.98 63.09 1kgl s VAL 66 Cb -0.13 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.65 1kgl s VAL 66 CO 0.05 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.73 1kgl n GLY 67 N 3.82 1.93 3.88 4.51 0.00 0.80 -4.94 105.19 115.19 1kgl n GLY 67 Ca 0.15 -0.48 -0.33 0.00 0.00 0.00 0.00 46.02 45.36 1kgl n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kgl s LYS 68 N 0.00 3.70 -0.19 1.61 -0.14 -0.96 -4.89 119.74 118.87 1kgl s LYS 68 Ca 0.00 0.06 -0.18 0.00 -1.36 0.00 0.00 55.97 54.49 1kgl s LYS 68 Cb 0.00 -2.91 -0.03 0.00 -1.68 0.00 0.00 37.83 33.21 1kgl s LYS 68 CO 0.00 0.50 0.52 -2.00 -0.76 0.00 0.00 175.35 173.61 1kgl s GLU 69 N -2.30 4.20 0.07 1.68 2.12 -1.26 -3.99 118.70 119.23 1kgl s GLU 69 Ca 0.37 0.43 0.03 0.00 0.36 0.00 0.00 54.97 56.16 1kgl s GLU 69 Cb -0.13 -3.55 -0.03 0.00 0.26 0.00 0.00 34.13 30.68 1kgl s GLU 69 CO 0.21 -0.12 -0.10 -0.59 -0.54 0.00 0.00 175.26 174.11 1kgl s PHE 70 N 1.55 0.96 -0.38 5.30 -0.71 -0.34 -4.93 117.98 119.42 1kgl s PHE 70 Ca 0.24 -0.55 -0.29 0.00 -1.04 0.00 0.00 56.93 55.30 1kgl s PHE 70 Cb -0.15 -0.54 0.00 0.00 -1.21 0.00 0.00 43.02 41.12 1kgl s PHE 70 CO 0.10 -0.02 1.49 -1.83 -1.34 0.00 0.00 175.22 173.62 1kgl s GLU 71 N -2.07 3.55 -0.60 1.99 -1.05 -1.26 -0.85 118.70 118.41 1kgl s GLU 71 Ca -0.02 1.07 -0.19 0.00 -0.15 0.00 0.00 54.97 55.68 1kgl s GLU 71 Cb -0.07 -4.06 0.10 0.00 -0.44 0.00 0.00 34.13 29.66 1kgl s GLU 71 CO 0.01 -1.60 0.73 -2.00 0.95 0.00 0.00 175.26 173.35 1kgl s GLU 72 N 5.05 3.05 -0.60 -4.83 2.56 0.80 -4.94 118.70 119.79 1kgl s GLU 72 Ca 0.65 -1.26 -0.28 0.00 0.00 0.00 0.00 54.97 54.08 1kgl s GLU 72 Cb -0.16 -4.26 0.02 0.00 2.00 0.00 0.00 34.13 31.73 1kgl s GLU 72 CO 0.32 -1.57 1.31 0.34 -0.56 0.00 0.00 175.26 175.11 1kgl s ASP 73 N 3.62 6.25 -0.40 -1.70 -1.08 -1.26 -2.21 116.67 119.88 1kgl s ASP 73 Ca 0.13 0.10 -0.03 0.00 -0.52 0.00 0.00 52.55 52.23 1kgl s ASP 73 Cb -0.23 -2.55 0.13 0.00 -1.46 0.00 0.00 42.92 38.80 1kgl s ASP 73 CO 0.07 -1.65 2.47 0.18 0.52 0.00 0.00 175.17 176.76 1kgl n LEU 74 N 9.15 6.50 -4.72 -1.34 4.77 -0.23 -4.96 117.00 126.17 1kgl n LEU 74 Ca 0.09 -3.77 -0.41 0.00 -0.03 0.00 0.00 56.01 51.89 1kgl n LEU 74 Cb 0.49 -1.16 -0.04 0.00 -2.33 0.00 0.00 43.42 40.38 1kgl n LEU 74 CO 0.71 1.53 0.60 -0.89 -1.33 0.00 0.00 177.39 178.01 1kgl s THR 75 N -2.32 4.81 0.00 -5.08 2.01 -1.26 -0.92 115.64 112.88 1kgl s THR 75 Ca 0.49 1.89 0.00 0.00 0.31 0.00 0.00 61.69 64.38 1kgl s THR 75 Cb 0.33 -4.24 0.00 0.00 0.01 0.00 0.00 72.50 68.60 1kgl s THR 75 CO -0.13 0.23 0.00 0.61 -0.69 0.00 0.00 174.62 174.64 1kgl n GLY 76 N 2.74 2.75 0.02 4.40 0.00 -1.26 -4.88 105.19 108.96 1kgl n GLY 76 Ca 0.03 -0.33 -0.01 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.88 -3.47 117.51 113.60 1kgl h ILE 77 Ca 0.00 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.57 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 -2.88 0.05 -3.27 1.72 3.85 -0.74 -4.97 116.55 110.30 1kgl n ASP 78 Ca -0.01 -0.33 -0.12 0.00 -0.71 0.00 0.00 54.79 53.62 1kgl n ASP 78 Cb 0.05 0.13 0.03 0.00 -1.35 0.00 0.00 41.12 39.98 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -1.01 0.00 0.00 177.20 175.52 1kgl n ASP 79 N -0.13 -6.84 -3.98 -1.12 2.03 -0.09 -4.98 116.55 101.43 1kgl n ASP 79 Ca 0.00 -0.51 -0.14 0.00 0.52 0.00 0.00 54.79 54.66 1kgl n ASP 79 Cb 0.05 -4.79 -0.13 0.00 -0.72 0.00 0.00 41.12 35.54 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 -4.08 0.40 -0.39 -0.67 0.52 -1.26 -4.95 118.95 108.52 1kgl s ARG 80 Ca 0.25 -0.39 -0.16 0.00 -0.52 0.00 0.00 55.73 54.91 1kgl s ARG 80 Cb -0.05 -0.28 0.01 0.00 0.52 0.00 0.00 34.95 35.15 1kgl s ARG 80 CO 0.77 0.06 0.38 0.15 0.02 0.00 0.00 175.30 176.68 1kgl s LYS 81 N -0.70 3.25 0.04 3.54 1.02 -1.26 -1.07 119.74 124.56 1kgl s LYS 81 Ca -0.04 -0.69 0.04 0.00 0.02 0.00 0.00 55.97 55.31 1kgl s LYS 81 Cb -0.05 -3.91 -0.04 0.00 -0.52 0.00 0.00 37.83 33.31 1kgl s LYS 81 CO -0.00 -0.71 -0.05 0.00 -0.92 0.00 0.00 175.35 173.68 1kgl s MET 83 N -1.77 3.27 -0.17 0.00 -1.94 0.35 -0.14 119.30 118.90 1kgl s MET 83 Ca 0.20 -0.60 -0.18 0.00 -1.71 0.00 0.00 55.69 53.40 1kgl s MET 83 Cb -0.11 -4.45 -0.04 0.00 2.01 0.00 0.00 34.83 32.24 1kgl s MET 83 CO 0.11 -2.08 0.50 0.99 -0.01 0.00 0.00 175.02 174.53 1kgl s THR 84 N 5.11 5.14 -0.20 2.05 2.01 -0.03 -1.13 115.64 128.60 1kgl s THR 84 Ca 0.34 0.94 -0.06 0.00 0.31 0.00 0.00 61.69 63.23 1kgl s THR 84 Cb -0.08 -3.83 -0.03 0.00 0.01 0.00 0.00 72.50 68.58 1kgl s THR 84 CO 0.08 0.23 0.01 -0.89 -0.69 0.00 0.00 174.62 173.37 1kgl s THR 85 N 1.26 4.15 -0.16 -0.82 2.01 -0.86 -1.20 115.64 120.02 1kgl s THR 85 Ca 0.24 -0.25 -0.02 0.00 0.31 0.00 0.00 61.69 61.97 1kgl s THR 85 Cb -0.15 -2.87 -0.02 0.00 0.01 0.00 0.00 72.50 69.47 1kgl s THR 85 CO 0.10 0.43 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.69 1kgl s VAL 86 N 0.85 3.42 0.16 3.82 1.01 -1.26 -1.68 120.40 126.73 1kgl s VAL 86 Ca 0.01 -0.52 0.06 0.00 0.00 0.00 0.00 61.98 61.54 1kgl s VAL 86 Cb -0.14 -2.49 -0.04 0.00 0.00 0.00 0.00 36.38 33.71 1kgl s VAL 86 CO 0.02 0.49 -0.12 -0.44 0.00 0.00 0.00 175.10 175.04 1kgl s SER 87 N 0.64 2.13 -0.15 3.32 0.01 0.49 -0.14 113.70 119.99 1kgl s SER 87 Ca -0.04 -0.98 -0.21 0.00 1.31 0.00 0.00 55.95 56.02 1kgl s SER 87 Cb -0.15 -0.07 -0.03 0.00 0.21 0.00 0.00 66.02 65.98 1kgl s SER 87 CO 0.03 -0.24 0.63 0.26 0.41 0.00 0.00 173.24 174.33 1kgl s TRP 88 N -2.99 3.45 -1.05 2.43 0.52 -1.26 -0.78 118.94 119.25 1kgl s TRP 88 Ca 0.18 1.02 -0.05 0.00 0.02 0.00 0.00 56.10 57.26 1kgl s TRP 88 Cb 0.00 -2.77 0.29 0.00 -1.15 0.00 0.00 33.47 29.84 1kgl s TRP 88 CO 0.03 -0.06 1.26 -3.47 0.02 0.00 0.00 176.95 174.74 1kgl n ASP 89 N 4.52 5.80 0.00 2.95 -0.08 0.01 -4.98 116.55 124.77 1kgl n ASP 89 Ca -0.02 -3.27 0.00 0.00 -1.51 0.00 0.00 54.79 49.99 1kgl n ASP 89 Cb 0.50 -1.25 0.00 0.00 2.34 0.00 0.00 41.12 42.71 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kgl n GLY 90 N 1.82 0.31 0.16 0.27 0.00 -1.26 -1.94 105.19 104.55 1kgl n GLY 90 Ca 0.25 0.64 -0.12 0.00 0.00 0.00 0.00 46.02 46.79 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 0.50 -3.36 1.61 3.32 -1.94 -3.43 116.42 113.12 1kgl h ASP 91 Ca 0.00 -0.38 -0.56 0.00 0.02 0.00 0.00 57.03 56.11 1kgl h ASP 91 Cb 0.00 -0.15 -0.06 0.00 0.22 0.00 0.00 39.33 39.34 1kgl h ASP 91 CO 0.00 1.16 0.04 -0.54 -1.72 0.00 0.00 179.24 178.19 1kgl s LYS 92 N -3.35 4.42 -0.50 3.56 1.02 -0.82 -4.64 119.74 119.43 1kgl s LYS 92 Ca -0.05 0.79 -0.23 0.00 0.02 0.00 0.00 55.97 56.50 1kgl s LYS 92 Cb 0.09 -3.45 0.04 0.00 -0.52 0.00 0.00 37.83 33.99 1kgl s LYS 92 CO 0.86 0.08 0.82 -1.17 -0.92 0.00 0.00 175.35 175.01 1kgl s LEU 93 N 0.78 4.31 -0.11 3.17 2.96 0.15 -0.81 118.68 129.14 1kgl s LEU 93 Ca 0.35 -0.34 0.01 0.00 -0.22 0.00 0.00 54.13 53.93 1kgl s LEU 93 Cb -0.17 -2.82 -0.02 0.00 0.50 0.00 0.00 46.19 43.68 1kgl s LEU 93 CO 0.16 -1.04 -0.13 -1.10 -1.32 0.00 0.00 176.35 172.93 1kgl s GLN 94 N 3.44 3.17 -0.02 1.98 -0.21 0.04 -0.88 119.66 127.19 1kgl s GLN 94 Ca 0.28 -0.69 0.03 0.00 0.02 0.00 0.00 55.36 55.00 1kgl s GLN 94 Cb -0.13 -2.57 -0.00 0.00 1.00 0.00 0.00 33.01 31.30 1kgl s GLN 94 CO 0.19 0.31 -0.10 0.00 -2.12 0.00 0.00 175.29 173.57 1kgl s VAL 96 N -0.09 2.49 -0.61 0.00 0.11 -0.68 -1.67 120.40 119.96 1kgl s VAL 96 Ca 0.01 -0.83 -0.14 0.00 -2.93 0.00 0.00 61.98 58.09 1kgl s VAL 96 Cb -0.06 -2.04 0.15 0.00 -1.53 0.00 0.00 36.38 32.90 1kgl s VAL 96 CO -0.00 0.52 0.55 -1.10 -3.33 0.00 0.00 175.10 171.74 1kgl s GLN 97 N 0.87 3.08 -0.33 1.54 -0.21 -0.12 -2.02 119.66 122.46 1kgl s GLN 97 Ca -0.05 -1.93 -0.25 0.00 0.02 0.00 0.00 55.36 53.16 1kgl s GLN 97 Cb -0.15 -4.28 0.01 0.00 1.00 0.00 0.00 33.01 29.59 1kgl s GLN 97 CO -0.02 -1.30 0.86 0.15 -2.12 0.00 0.00 175.29 172.86 1kgl s LYS 98 N 1.17 3.91 0.00 2.91 1.02 -0.28 -4.59 119.74 123.88 1kgl s LYS 98 Ca 0.07 0.60 0.00 0.00 0.02 0.00 0.00 55.97 56.66 1kgl s LYS 98 Cb -0.24 -3.76 0.00 0.00 -0.52 0.00 0.00 37.83 33.30 1kgl s LYS 98 CO -0.01 -0.81 0.00 0.41 -0.92 0.00 0.00 175.35 174.02 1kgl n GLY 99 N 4.26 -0.81 0.08 -3.33 0.00 -1.26 -0.49 105.19 103.64 1kgl n GLY 99 Ca 0.06 0.65 0.13 0.00 0.00 0.00 0.00 46.02 46.86 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 0.32 -4.63 1.61 4.71 -1.26 -4.92 120.64 116.46 1kgl n GLU 100 Ca 0.00 -0.16 -0.24 0.00 -0.01 0.00 0.00 57.16 56.75 1kgl n GLU 100 Cb 0.00 -1.50 -0.14 0.00 -1.01 0.00 0.00 31.44 28.79 1kgl n GLU 100 CO 0.00 0.00 0.00 0.15 0.09 0.00 0.00 177.13 177.37 1kgl s LYS 101 N -2.79 1.29 -0.38 3.49 -0.14 -1.26 -5.11 119.74 114.85 1kgl s LYS 101 Ca 0.18 -0.81 -0.25 0.00 -1.36 0.00 0.00 55.97 53.73 1kgl s LYS 101 Cb 0.19 -1.34 0.01 0.00 -1.68 0.00 0.00 37.83 35.01 1kgl s LYS 101 CO 0.59 0.35 0.86 -1.83 -0.76 0.00 0.00 175.35 174.57 1kgl s GLU 102 N -0.95 3.75 -0.44 1.68 -1.05 -1.26 -3.87 118.70 116.55 1kgl s GLU 102 Ca 0.06 0.39 -0.02 0.00 -0.15 0.00 0.00 54.97 55.25 1kgl s GLU 102 Cb -0.08 -3.83 -0.02 0.00 -0.44 0.00 0.00 34.13 29.76 1kgl s GLU 102 CO 0.01 -0.95 0.38 0.41 0.95 0.00 0.00 175.26 176.06 1kgl n GLY 103 N 4.53 0.09 3.70 -3.83 0.00 -1.26 -2.51 105.19 105.92 1kgl n GLY 103 Ca 0.05 -0.03 -0.35 0.00 0.00 0.00 0.00 46.02 45.69 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 -3.89 4.05 -0.00 1.61 3.52 -1.25 -3.74 118.95 119.25 1kgl s ARG 104 Ca 0.12 -0.27 -0.01 0.00 -0.13 0.00 0.00 55.73 55.45 1kgl s ARG 104 Cb -0.02 -3.32 0.00 0.00 -1.56 0.00 0.00 34.95 30.06 1kgl s ARG 104 CO 0.30 0.32 0.03 0.41 -0.81 0.00 0.00 175.30 175.55 1kgl n GLY 105 N 3.42 0.53 3.38 8.12 0.00 -0.84 -0.95 105.19 118.85 1kgl n GLY 105 Ca -0.16 -0.82 -0.14 0.00 0.00 0.00 0.00 46.02 44.89 1kgl n GLY 105 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1kgl s TRP 106 N -2.63 -0.41 -0.12 1.61 1.48 -0.67 -0.47 118.94 117.73 1kgl s TRP 106 Ca 0.01 0.51 0.00 0.00 -1.06 0.00 0.00 56.10 55.56 1kgl s TRP 106 Cb -0.00 0.30 0.02 0.00 -1.16 0.00 0.00 33.47 32.64 1kgl s TRP 106 CO -0.00 -0.60 -0.10 0.99 -4.06 0.00 0.00 176.95 173.18 1kgl s THR 107 N -2.12 1.21 -0.15 0.66 2.01 0.25 -0.40 115.64 117.10 1kgl s THR 107 Ca -0.07 -0.42 0.02 0.00 0.31 0.00 0.00 61.69 61.53 1kgl s THR 107 Cb -0.01 -1.18 0.01 0.00 0.01 0.00 0.00 72.50 71.33 1kgl s THR 107 CO 0.01 0.40 -0.21 -1.58 -0.69 0.00 0.00 174.62 172.55 1kgl s GLN 108 N 1.53 3.03 0.03 4.92 0.74 -0.06 -0.77 119.66 129.07 1kgl s GLN 108 Ca 0.03 -0.84 -0.04 0.00 0.05 0.00 0.00 55.36 54.56 1kgl s GLN 108 Cb -0.13 -2.50 -0.01 0.00 1.10 0.00 0.00 33.01 31.47 1kgl s GLN 108 CO -0.08 -0.08 0.07 1.67 -0.55 0.00 0.00 175.29 176.33 1kgl s TRP 109 N 0.97 0.21 -0.23 1.67 -2.14 -0.27 -0.67 118.94 118.48 1kgl s TRP 109 Ca -0.03 -0.48 -0.10 0.00 2.66 0.00 0.00 56.10 58.15 1kgl s TRP 109 Cb -0.15 -0.15 -0.05 0.00 -3.10 0.00 0.00 33.47 30.02 1kgl s TRP 109 CO -0.05 -0.31 0.14 0.42 -2.66 0.00 0.00 176.95 174.48 1kgl s ILE 110 N -2.24 5.27 -0.52 0.66 1.01 -1.26 -0.14 121.20 123.98 1kgl s ILE 110 Ca -0.08 0.14 0.01 0.00 0.00 0.00 0.00 60.65 60.72 1kgl s ILE 110 Cb -0.04 -3.44 0.13 0.00 0.01 0.00 0.00 42.46 39.13 1kgl s ILE 110 CO -0.03 0.37 0.29 -1.61 0.00 0.00 0.00 174.94 173.96 1kgl s GLU 111 N 0.90 2.11 7.03 2.79 2.02 0.41 -5.00 118.70 128.96 1kgl s GLU 111 Ca 0.07 -2.39 0.00 0.00 0.02 0.00 0.00 54.97 52.67 1kgl s GLU 111 Cb -0.13 -3.48 0.00 0.00 0.10 0.00 0.00 34.13 30.62 1kgl s GLU 111 CO 0.03 -1.10 0.00 0.41 0.02 0.00 0.00 175.26 174.62 1kgl n GLY 112 N 3.58 2.24 0.95 -1.39 0.00 -1.26 -2.15 105.19 107.16 1kgl n GLY 112 Ca 0.05 -0.18 0.10 0.00 0.00 0.00 0.00 46.02 45.99 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 9.78 2.77 -4.46 1.61 5.68 -1.26 -4.96 116.55 125.71 1kgl n ASP 113 Ca 0.00 -1.95 -0.34 0.00 -0.50 0.00 0.00 54.79 52.00 1kgl n ASP 113 Cb 0.00 -0.29 -0.13 0.00 -1.14 0.00 0.00 41.12 39.56 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 -1.41 3.62 -0.38 0.11 2.02 -0.91 -0.69 118.70 121.05 1kgl s GLU 114 Ca 0.36 -0.53 -0.21 0.00 0.02 0.00 0.00 54.97 54.61 1kgl s GLU 114 Cb 0.19 -2.99 0.01 0.00 0.10 0.00 0.00 34.13 31.44 1kgl s GLU 114 CO 0.26 0.10 0.67 -1.17 0.02 0.00 0.00 175.26 175.14 1kgl s LEU 115 N 0.74 4.28 -0.23 1.80 2.96 0.11 -0.44 118.68 127.89 1kgl s LEU 115 Ca -0.01 0.07 -0.11 0.00 -0.22 0.00 0.00 54.13 53.87 1kgl s LEU 115 Cb -0.14 -2.82 -0.05 0.00 0.50 0.00 0.00 46.19 43.68 1kgl s LEU 115 CO 0.02 -0.66 0.18 -1.00 -1.32 0.00 0.00 176.35 173.57 1kgl s HIS 116 N 2.82 3.33 -0.16 5.38 3.76 0.80 -0.90 115.29 130.31 1kgl s HIS 116 Ca 0.25 0.27 0.01 0.00 -0.15 0.00 0.00 55.06 55.44 1kgl s HIS 116 Cb -0.14 -2.28 0.02 0.00 1.11 0.00 0.00 32.58 31.29 1kgl s HIS 116 CO 0.16 0.08 -0.17 -1.17 -0.85 0.00 0.00 174.74 172.79 1kgl s LEU 117 N 1.02 1.89 -0.19 0.89 2.96 0.15 -1.11 118.68 124.29 1kgl s LEU 117 Ca 0.09 -0.56 -0.09 0.00 -0.22 0.00 0.00 54.13 53.35 1kgl s LEU 117 Cb -0.13 -1.31 -0.05 0.00 0.50 0.00 0.00 46.19 45.20 1kgl s LEU 117 CO 0.04 -0.02 0.11 -1.61 -1.32 0.00 0.00 176.35 173.55 1kgl s GLU 118 N 1.35 4.10 -0.08 1.98 2.02 0.05 -0.52 118.70 127.60 1kgl s GLU 118 Ca 0.04 -0.25 0.03 0.00 0.02 0.00 0.00 54.97 54.80 1kgl s GLU 118 Cb -0.13 -3.35 0.01 0.00 0.10 0.00 0.00 34.13 30.75 1kgl s GLU 118 CO -0.11 0.31 -0.17 -1.64 0.02 0.00 0.00 175.26 173.67 1kgl s MET 119 N 0.31 2.27 0.04 1.61 -1.94 0.04 -0.58 119.30 121.05 1kgl s MET 119 Ca 0.07 -0.61 0.08 0.00 -1.71 0.00 0.00 55.69 53.52 1kgl s MET 119 Cb -0.11 -1.81 -0.03 0.00 2.01 0.00 0.00 34.83 34.89 1kgl s MET 119 CO -0.01 0.07 -0.23 1.03 -0.01 0.00 0.00 175.02 175.87 1kgl s ARG 120 N 0.60 1.95 -0.28 2.03 0.52 0.38 -0.54 118.95 123.59 1kgl s ARG 120 Ca -0.15 -1.04 -0.15 0.00 -0.52 0.00 0.00 55.73 53.88 1kgl s ARG 120 Cb -0.16 -2.08 0.10 0.00 0.52 0.00 0.00 34.95 33.32 1kgl s ARG 120 CO 0.05 0.53 0.70 0.00 0.02 0.00 0.00 175.30 176.60 1kgl s ALA 121 N -0.85 -1.95 -1.32 2.13 0.00 -1.25 -1.99 121.76 116.53 1kgl s ALA 121 Ca 0.13 2.39 -0.00 0.00 0.00 0.00 0.00 51.96 54.48 1kgl s ALA 121 Cb -0.10 -1.53 -0.00 0.00 0.00 0.00 0.00 23.12 21.49 1kgl s ALA 121 CO 0.03 -0.49 0.63 0.39 0.00 0.00 0.00 175.76 176.32 1kgl n GLU 122 N 4.51 -4.43 0.00 0.00 -0.58 -1.13 -2.33 120.64 116.69 1kgl n GLU 122 Ca -0.18 0.57 0.00 0.00 -0.42 0.00 0.00 57.16 57.13 1kgl n GLU 122 Cb 0.57 -5.01 0.00 0.00 -0.57 0.00 0.00 31.44 26.43 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 -1.67 2.22 3.60 0.62 0.00 -1.04 -5.01 105.19 103.91 1kgl n GLY 123 Ca -0.30 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.72 1.88 -0.14 1.61 1.01 -0.98 -5.06 120.40 117.99 1kgl s VAL 124 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 61.98 61.94 1kgl s VAL 124 Cb 0.00 -2.39 0.07 0.00 0.00 0.00 0.00 36.38 34.06 1kgl s VAL 124 CO 0.00 0.00 0.19 -0.89 0.00 0.00 0.00 175.10 174.40 1kgl s THR 125 N -2.85 -0.29 -0.24 3.92 2.01 -1.26 -3.90 115.64 113.03 1kgl s THR 125 Ca 0.67 0.12 -0.16 0.00 0.31 0.00 0.00 61.69 62.63 1kgl s THR 125 Cb -0.18 -0.49 -0.03 0.00 0.01 0.00 0.00 72.50 71.81 1kgl s THR 125 CO 0.59 -0.03 0.44 0.00 -0.69 0.00 0.00 174.62 174.93 1kgl s LYS 127 N 1.89 4.08 -0.02 0.00 1.02 -1.26 -0.78 119.74 124.67 1kgl s LYS 127 Ca 0.19 -0.12 0.07 0.00 0.02 0.00 0.00 55.97 56.13 1kgl s LYS 127 Cb -0.15 -3.56 -0.02 0.00 -0.52 0.00 0.00 37.83 33.58 1kgl s LYS 127 CO 0.09 -0.03 -0.23 -0.65 -0.92 0.00 0.00 175.35 173.61 1kgl s GLN 128 N 1.31 1.97 -0.12 1.68 -0.21 0.32 -1.47 119.66 123.12 1kgl s GLN 128 Ca 0.11 -0.83 0.03 0.00 0.02 0.00 0.00 55.36 54.69 1kgl s GLN 128 Cb -0.14 -1.86 0.01 0.00 1.00 0.00 0.00 33.01 32.02 1kgl s GLN 128 CO 0.07 0.48 -0.22 0.08 -2.12 0.00 0.00 175.29 173.57 1kgl s VAL 129 N -0.47 2.03 -0.11 1.09 1.01 -0.67 -0.67 120.40 122.61 1kgl s VAL 129 Ca 0.07 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.08 1kgl s VAL 129 Cb -0.10 -1.78 0.02 0.00 0.00 0.00 0.00 36.38 34.52 1kgl s VAL 129 CO -0.00 0.55 -0.11 -0.36 0.00 0.00 0.00 175.10 175.18 1kgl s PHE 130 N 0.66 1.72 -0.13 5.22 0.40 -0.08 -0.09 117.98 125.67 1kgl s PHE 130 Ca -0.11 -0.85 -0.10 0.00 -0.60 0.00 0.00 56.93 55.26 1kgl s PHE 130 Cb -0.16 -1.32 -0.05 0.00 0.51 0.00 0.00 43.02 42.00 1kgl s PHE 130 CO 0.02 -0.51 0.21 0.21 0.70 0.00 0.00 175.22 175.85 1kgl s LYS 131 N 1.39 3.88 -0.05 0.44 2.20 0.46 0.04 119.74 128.10 1kgl s LYS 131 Ca 0.00 -0.03 -0.30 0.00 -0.36 0.00 0.00 55.97 55.29 1kgl s LYS 131 Cb -0.13 -3.31 -0.05 0.00 -1.51 0.00 0.00 37.83 32.83 1kgl s LYS 131 CO -0.06 0.52 1.52 0.21 -0.36 0.00 0.00 175.35 177.19 1kgl s LYS 132 N -0.35 4.22 0.00 4.03 2.20 0.13 -0.97 119.74 129.00 1kgl s LYS 132 Ca 0.15 2.06 0.00 0.00 -0.36 0.00 0.00 55.97 57.81 1kgl s LYS 132 Cb -0.13 -3.81 0.00 0.00 -1.51 0.00 0.00 37.83 32.39 1kgl s LYS 132 CO 0.04 -0.74 0.00 1.33 -0.36 0.00 0.00 175.35 175.61 1kgl n VAL 133 N 5.18 0.00 -1.39 4.02 0.24 -0.15 -4.98 118.33 121.26 1kgl n VAL 133 Ca 0.15 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.45 1kgl n VAL 133 Cb 0.43 -0.63 0.00 0.00 -1.47 0.00 0.00 33.84 32.17 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26