#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 -0.42 -2.07 3.17 -0.04 -1.26 -5.02 135.00 129.35 1kgl n PRO 1 Ca 0.00 -0.79 -0.42 0.00 -0.04 0.00 0.00 63.50 62.25 1kgl n PRO 1 Cb 0.00 -0.49 -0.03 0.00 -0.04 0.00 0.00 33.50 32.94 1kgl n PRO 1 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1kgl s VAL 2 N -2.00 3.25 -0.67 0.52 -7.23 -1.26 -4.95 120.40 108.06 1kgl s VAL 2 Ca 0.28 0.77 -0.27 0.00 -1.81 0.00 0.00 61.98 60.94 1kgl s VAL 2 Cb -0.01 -3.49 0.03 0.00 0.56 0.00 0.00 36.38 33.47 1kgl s VAL 2 CO 0.19 0.02 1.30 -0.62 -0.31 0.00 0.00 175.10 175.68 1kgl s ASP 3 N 1.82 6.19 0.00 4.85 2.15 -1.26 -4.91 116.67 125.51 1kgl s ASP 3 Ca 0.68 -0.19 0.21 0.00 0.43 0.00 0.00 52.55 53.69 1kgl s ASP 3 Cb -0.37 -2.56 1.28 0.00 -0.30 0.00 0.00 42.92 40.98 1kgl s ASP 3 CO 0.30 -1.76 1.68 0.49 -0.17 0.00 0.00 175.17 175.72 1kgl n PHE 4 N 9.31 0.00 -1.59 -5.34 3.72 -1.26 -4.92 117.46 117.37 1kgl n PHE 4 Ca 0.06 0.00 -0.45 0.00 -0.05 0.00 0.00 57.45 57.01 1kgl n PHE 4 Cb 0.49 0.00 -0.04 0.00 -0.94 0.00 0.00 39.48 38.99 1kgl n PHE 4 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1kgl n ASN 5 N -0.95 3.25 0.00 4.37 3.02 -1.26 -4.53 115.26 119.17 1kgl n ASN 5 Ca 0.16 0.44 0.00 0.00 -0.03 0.00 0.00 54.58 55.15 1kgl n ASN 5 Cb 0.07 -1.48 0.00 0.00 -0.61 0.00 0.00 39.78 37.76 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 5.54 -2.06 3.25 7.41 0.00 -0.76 -5.01 105.19 113.56 1kgl n GLY 6 Ca 0.29 -1.44 -0.36 0.00 0.00 0.00 0.00 46.02 44.51 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 -1.90 3.15 -0.24 1.61 6.14 -0.91 -0.92 117.35 124.27 1kgl s TYR 7 Ca 0.00 -1.42 -0.01 0.00 0.64 0.00 0.00 57.07 56.27 1kgl s TYR 7 Cb 0.00 -2.15 0.02 0.00 0.42 0.00 0.00 41.96 40.25 1kgl s TYR 7 CO 0.00 -0.70 -0.07 -1.58 0.64 0.00 0.00 175.55 173.85 1kgl s TRP 8 N 1.37 3.05 0.13 4.97 0.52 0.73 -0.92 118.94 128.78 1kgl s TRP 8 Ca -0.00 -1.55 -0.16 0.00 0.02 0.00 0.00 56.10 54.41 1kgl s TRP 8 Cb -0.18 -2.05 -0.07 0.00 -1.15 0.00 0.00 33.47 30.02 1kgl s TRP 8 CO -0.01 -0.73 0.56 -1.59 0.02 0.00 0.00 176.95 175.20 1kgl s LYS 9 N 1.32 4.05 -0.01 4.98 -2.85 -0.18 -0.45 119.74 126.60 1kgl s LYS 9 Ca 0.00 0.57 -0.30 0.00 -1.00 0.00 0.00 55.97 55.24 1kgl s LYS 9 Cb -0.16 -3.02 -0.04 0.00 -2.06 0.00 0.00 37.83 32.55 1kgl s LYS 9 CO -0.05 0.52 1.17 1.41 0.10 0.00 0.00 175.35 178.51 1kgl s MET 10 N -1.71 4.40 -0.20 1.78 -2.45 -1.05 -0.40 119.30 119.68 1kgl s MET 10 Ca 0.35 1.68 -0.13 0.00 -1.25 0.00 0.00 55.69 56.34 1kgl s MET 10 Cb -0.16 -3.48 -0.20 0.00 1.25 0.00 0.00 34.83 32.25 1kgl s MET 10 CO 0.19 -0.34 0.10 1.28 1.05 0.00 0.00 175.02 177.30 1kgl n LEU 11 N 4.63 2.24 -3.53 4.11 4.77 0.56 -4.95 117.00 124.84 1kgl n LEU 11 Ca 0.10 0.28 -0.12 0.00 -0.03 0.00 0.00 56.01 56.23 1kgl n LEU 11 Cb 0.47 -0.98 -0.04 0.00 -2.33 0.00 0.00 43.42 40.54 1kgl n LEU 11 CO 0.55 0.58 0.30 -0.44 -1.33 0.00 0.00 177.39 177.05 1kgl s SER 12 N -6.99 -0.44 -0.02 -1.43 0.01 -1.20 -5.01 113.70 98.61 1kgl s SER 12 Ca -0.30 -0.02 0.01 0.00 1.31 0.00 0.00 55.95 56.95 1kgl s SER 12 Cb 0.08 0.53 0.02 0.00 0.21 0.00 0.00 66.02 66.86 1kgl s SER 12 CO 0.63 -0.86 -0.01 0.21 0.41 0.00 0.00 173.24 173.62 1kgl s ASN 13 N -2.50 0.48 -0.08 2.44 3.84 -1.26 -1.78 114.94 116.09 1kgl s ASN 13 Ca -0.01 -0.05 -0.01 0.00 0.21 0.00 0.00 52.86 53.00 1kgl s ASN 13 Cb -0.00 -0.21 0.03 0.00 -0.55 0.00 0.00 41.25 40.52 1kgl s ASN 13 CO -0.09 -0.06 -0.02 -0.70 -2.79 0.00 0.00 177.10 173.45 1kgl s GLU 14 N 0.74 0.79 -1.25 0.43 2.12 0.06 -4.91 118.70 116.69 1kgl s GLU 14 Ca -0.08 0.03 -0.01 0.00 0.36 0.00 0.00 54.97 55.27 1kgl s GLU 14 Cb -0.11 -1.08 0.00 0.00 0.26 0.00 0.00 34.13 33.20 1kgl s GLU 14 CO -0.01 -0.29 0.19 -1.71 -0.54 0.00 0.00 175.26 172.90 1kgl n ASN 15 N 5.06 -4.76 0.09 -1.70 5.15 -1.26 -1.13 115.26 116.72 1kgl n ASN 15 Ca -0.09 -0.10 -0.18 0.00 -0.60 0.00 0.00 54.58 53.61 1kgl n ASN 15 Cb 0.50 -3.78 -0.11 0.00 -0.53 0.00 0.00 39.78 35.86 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 -0.43 0.74 -0.85 1.20 3.57 -1.90 -2.90 116.94 116.38 1kgl h PHE 16 Ca -0.38 -0.48 0.08 0.00 3.53 0.00 0.00 57.97 60.72 1kgl h PHE 16 Cb 1.27 -0.06 -0.07 0.00 2.79 0.00 0.00 35.95 39.89 1kgl h PHE 16 CO 0.40 1.34 0.51 0.93 -2.23 0.00 0.00 178.31 179.26 1kgl h GLU 17 N 0.19 0.87 -0.48 1.11 5.08 -1.94 -0.20 114.58 119.21 1kgl h GLU 17 Ca -0.15 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.04 1kgl h GLU 17 Cb 1.86 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.90 1kgl h GLU 17 CO 0.21 0.58 -0.18 1.49 -1.00 0.00 0.00 179.01 180.10 1kgl h GLU 18 N 0.90 0.96 -0.27 2.33 4.81 -1.99 -1.87 114.58 119.44 1kgl h GLU 18 Ca 0.39 -0.39 0.02 0.00 -0.13 0.00 0.00 59.36 59.25 1kgl h GLU 18 Cb 0.25 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.57 1kgl h GLU 18 CO -0.20 1.05 0.13 -0.92 -0.73 0.00 0.00 179.01 178.34 1kgl h TYR 19 N 0.84 0.23 -0.59 0.92 3.20 -1.30 -0.71 116.97 119.57 1kgl h TYR 19 Ca 0.12 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.90 1kgl h TYR 19 Cb 0.75 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 38.93 1kgl h TYR 19 CO 0.05 0.13 -0.01 -0.07 -1.64 0.00 0.00 178.16 176.62 1kgl h LEU 20 N 0.27 1.02 -0.56 2.82 3.38 -1.08 -1.95 115.31 119.21 1kgl h LEU 20 Ca 0.11 -0.31 0.08 0.00 0.09 0.00 0.00 57.88 57.85 1kgl h LEU 20 Cb 0.04 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.45 1kgl h LEU 20 CO -0.08 1.09 0.21 -0.09 0.09 0.00 0.00 178.44 179.66 1kgl h ARG 21 N 0.94 0.39 0.00 1.13 2.43 -1.38 -0.18 114.38 117.71 1kgl h ARG 21 Ca 0.17 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.31 1kgl h ARG 21 Cb 0.57 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.03 1kgl h ARG 21 CO 0.03 0.26 0.00 0.00 -1.51 0.00 0.00 179.97 178.75 1kgl n ALA 22 N -2.44 1.15 -0.12 2.80 0.00 -0.27 -3.55 120.51 118.08 1kgl n ALA 22 Ca 0.07 0.14 -0.25 0.00 0.00 0.00 0.00 53.44 53.40 1kgl n ALA 22 Cb 0.23 -1.27 -0.11 0.00 0.00 0.00 0.00 19.45 18.31 1kgl n ALA 22 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1kgl n LEU 23 N -2.09 1.90 0.00 0.00 4.77 -0.75 -4.60 117.00 116.22 1kgl n LEU 23 Ca -0.00 0.39 0.00 0.00 -0.03 0.00 0.00 56.01 56.37 1kgl n LEU 23 Cb 0.06 -0.91 0.00 0.00 -2.33 0.00 0.00 43.42 40.24 1kgl n LEU 23 CO 0.10 0.39 0.00 -0.67 -1.33 0.00 0.00 177.39 175.87 1kgl n ASP 24 N -4.36 0.00 -4.85 -1.43 4.64 -0.42 -4.86 116.55 105.28 1kgl n ASP 24 Ca -0.41 0.00 -0.34 0.00 -1.38 0.00 0.00 54.79 52.67 1kgl n ASP 24 Cb 0.76 0.00 -0.06 0.00 -1.04 0.00 0.00 41.12 40.78 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 4.74 0.68 5.18 1.01 -0.21 -4.93 120.40 126.87 1kgl s VAL 25 Ca 0.00 0.90 -0.15 0.00 0.00 0.00 0.00 61.98 62.73 1kgl s VAL 25 Cb 0.00 -3.69 0.01 0.00 0.00 0.00 0.00 36.38 32.70 1kgl s VAL 25 CO 0.00 0.01 1.15 0.54 0.00 0.00 0.00 175.10 176.79 1kgl s ASN 26 N -2.05 4.81 0.15 3.32 2.20 -1.26 -4.47 114.94 117.65 1kgl s ASN 26 Ca 0.47 2.14 -0.16 0.00 -0.94 0.00 0.00 52.86 54.37 1kgl s ASN 26 Cb -0.13 -2.57 0.05 0.00 -2.00 0.00 0.00 41.25 36.60 1kgl s ASN 26 CO 0.19 -1.84 1.77 0.58 -2.94 0.00 0.00 177.10 174.87 1kgl h VAL 27 N -0.03 0.97 -0.13 3.54 2.07 -1.99 -1.83 116.25 118.85 1kgl h VAL 27 Ca -0.47 -0.12 0.04 0.00 0.82 0.00 0.00 66.70 66.97 1kgl h VAL 27 Cb 1.26 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 31.57 1kgl h VAL 27 CO 0.53 0.06 -0.15 0.00 0.02 0.00 0.00 177.57 178.03 1kgl h ALA 28 N 1.20 -0.07 -0.46 1.67 0.00 -2.00 -1.07 119.26 118.53 1kgl h ALA 28 Ca 0.16 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.04 1kgl h ALA 28 Cb 0.08 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1kgl h ALA 28 CO -0.12 -0.60 -0.02 1.25 0.00 0.00 0.00 179.25 179.76 1kgl h LEU 29 N -0.18 0.74 -0.25 0.00 6.46 -1.95 -1.71 115.31 118.41 1kgl h LEU 29 Ca 0.10 -0.18 0.05 0.00 -0.12 0.00 0.00 57.88 57.72 1kgl h LEU 29 Cb 0.32 -0.20 -0.05 0.00 -0.73 0.00 0.00 40.66 40.00 1kgl h LEU 29 CO -0.24 0.82 -0.08 0.03 -0.62 0.00 0.00 178.44 178.35 1kgl h ARG 30 N 0.72 -0.02 -0.56 1.25 3.08 -1.21 0.50 114.38 118.13 1kgl h ARG 30 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.19 1kgl h ARG 30 Cb 0.47 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.49 1kgl h ARG 30 CO 0.02 -0.01 0.36 0.87 -1.07 0.00 0.00 179.97 180.13 1kgl h LYS 31 N -0.02 0.75 0.67 0.04 1.79 -1.10 -1.25 116.57 117.44 1kgl h LYS 31 Ca 0.13 -0.06 -0.03 0.00 -2.18 0.00 0.00 60.65 58.51 1kgl h LYS 31 Cb 0.21 -0.16 0.01 0.00 -1.58 0.00 0.00 32.23 30.71 1kgl h LYS 31 CO -0.27 0.52 -0.32 0.82 -1.08 0.00 0.00 179.45 179.11 1kgl h ILE 32 N 0.76 0.33 -0.43 1.86 2.04 -1.30 -2.77 117.51 118.00 1kgl h ILE 32 Ca 0.20 -0.04 -0.03 0.00 1.00 0.00 0.00 64.86 65.99 1kgl h ILE 32 Cb -0.05 0.35 -0.02 0.00 -0.74 0.00 0.00 36.82 36.35 1kgl h ILE 32 CO -0.04 0.01 0.16 0.00 0.00 0.00 0.00 178.15 178.27 1kgl h ALA 33 N -0.60 1.47 -0.10 1.87 0.00 -0.88 -1.77 119.26 119.24 1kgl h ALA 33 Ca -0.09 -0.13 -0.11 0.00 0.00 0.00 0.00 54.91 54.58 1kgl h ALA 33 Cb 0.70 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1kgl h ALA 33 CO 0.15 0.41 -0.42 -0.97 0.00 0.00 0.00 179.25 178.42 1kgl h ASN 34 N 0.61 0.23 0.94 0.00 -1.24 -1.33 -3.26 115.58 111.55 1kgl h ASN 34 Ca 0.15 -0.10 -0.12 0.00 0.71 0.00 0.00 56.30 56.94 1kgl h ASN 34 Cb 0.15 -0.07 -0.02 0.00 0.73 0.00 0.00 38.32 39.12 1kgl h ASN 34 CO -0.01 0.63 -0.56 -0.07 -1.29 0.00 0.00 177.43 176.13 1kgl h LEU 35 N 0.19 0.00 -9.87 0.34 3.38 -1.17 -3.47 115.31 104.70 1kgl h LEU 35 Ca 0.02 0.00 -0.51 0.00 0.09 0.00 0.00 57.88 57.48 1kgl h LEU 35 Cb 0.83 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.61 1kgl h LEU 35 CO 0.06 0.56 0.51 -0.76 0.09 0.00 0.00 178.44 178.91 1kgl s LEU 36 N -7.02 4.39 -0.74 1.67 1.43 -0.70 -5.04 118.68 112.68 1kgl s LEU 36 Ca 0.01 2.36 -0.14 0.00 -1.03 0.00 0.00 54.13 55.33 1kgl s LEU 36 Cb 0.11 -3.78 0.19 0.00 0.03 0.00 0.00 46.19 42.73 1kgl s LEU 36 CO 0.74 -0.40 0.67 -0.54 0.23 0.00 0.00 176.35 177.05 1kgl s LYS 37 N -1.84 3.37 0.64 1.70 -0.14 -1.26 -5.00 119.74 117.21 1kgl s LYS 37 Ca 0.50 -2.25 -0.15 0.00 -1.36 0.00 0.00 55.97 52.71 1kgl s LYS 37 Cb -0.32 -4.35 -0.01 0.00 -1.68 0.00 0.00 37.83 31.46 1kgl s LYS 37 CO 0.42 -1.29 1.09 -1.25 -0.76 0.00 0.00 175.35 173.55 1kgl s PRO 38 N 0.56 2.99 -0.26 -1.68 0.04 -1.26 -4.79 135.00 130.60 1kgl s PRO 38 Ca 0.14 1.29 -0.06 0.00 0.04 0.00 0.00 61.00 62.40 1kgl s PRO 38 Cb -0.16 -1.98 -0.01 0.00 0.04 0.00 0.00 34.50 32.39 1kgl s PRO 38 CO -0.05 -1.08 0.04 -0.51 0.04 0.00 0.00 177.00 175.43 1kgl s ASP 39 N -2.76 4.87 -0.50 6.66 1.01 -0.12 -2.53 116.67 123.30 1kgl s ASP 39 Ca 0.65 -0.48 -0.24 0.00 0.71 0.00 0.00 52.55 53.19 1kgl s ASP 39 Cb -0.18 -1.85 0.03 0.00 1.01 0.00 0.00 42.92 41.94 1kgl s ASP 39 CO 0.41 -0.10 0.88 -0.54 0.21 0.00 0.00 175.17 176.03 1kgl s LYS 40 N 1.52 3.39 -0.44 8.23 1.02 0.41 -0.62 119.74 133.25 1kgl s LYS 40 Ca 0.04 -0.15 -0.20 0.00 0.02 0.00 0.00 55.97 55.69 1kgl s LYS 40 Cb -0.16 -3.99 0.03 0.00 -0.52 0.00 0.00 37.83 33.19 1kgl s LYS 40 CO 0.01 -1.30 0.59 -2.00 -0.92 0.00 0.00 175.35 171.72 1kgl s GLU 41 N 3.64 3.21 -0.18 1.68 2.12 -0.39 -0.19 118.70 128.59 1kgl s GLU 41 Ca 0.31 -0.52 -0.05 0.00 0.36 0.00 0.00 54.97 55.07 1kgl s GLU 41 Cb -0.12 -3.97 -0.03 0.00 0.26 0.00 0.00 34.13 30.27 1kgl s GLU 41 CO 0.22 -0.99 0.00 0.42 -0.54 0.00 0.00 175.26 174.37 1kgl s ILE 42 N 2.62 4.19 -0.31 -3.70 1.01 -0.09 -1.02 121.20 123.89 1kgl s ILE 42 Ca 0.19 -0.25 -0.01 0.00 0.00 0.00 0.00 60.65 60.59 1kgl s ILE 42 Cb -0.15 -2.87 0.06 0.00 0.01 0.00 0.00 42.46 39.51 1kgl s ILE 42 CO 0.17 0.46 0.01 -0.69 0.00 0.00 0.00 174.94 174.89 1kgl s VAL 43 N 0.55 2.87 -0.36 2.92 1.01 -0.67 -1.82 120.40 124.90 1kgl s VAL 43 Ca -0.01 -1.55 -0.12 0.00 0.00 0.00 0.00 61.98 60.31 1kgl s VAL 43 Cb -0.14 -2.72 0.01 0.00 0.00 0.00 0.00 36.38 33.53 1kgl s VAL 43 CO 0.02 -0.19 0.22 -1.58 0.00 0.00 0.00 175.10 173.57 1kgl s GLN 44 N 1.20 3.13 -0.99 2.72 0.74 -1.26 -1.19 119.66 124.01 1kgl s GLN 44 Ca -0.03 -0.88 -0.04 0.00 0.05 0.00 0.00 55.36 54.46 1kgl s GLN 44 Cb -0.20 -3.76 0.27 0.00 1.10 0.00 0.00 33.01 30.42 1kgl s GLN 44 CO -0.02 -0.59 1.09 -3.47 -0.55 0.00 0.00 175.29 171.75 1kgl n ASP 45 N 5.05 5.20 0.00 6.67 -0.08 0.59 -4.87 116.55 129.12 1kgl n ASP 45 Ca -0.12 -3.23 0.00 0.00 -1.51 0.00 0.00 54.79 49.93 1kgl n ASP 45 Cb 0.48 -1.17 0.00 0.00 2.34 0.00 0.00 41.12 42.77 1kgl n ASP 45 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kgl n GLY 46 N 1.95 0.88 0.15 0.27 0.00 -1.26 -1.94 105.19 105.24 1kgl n GLY 46 Ca 0.25 0.41 -0.19 0.00 0.00 0.00 0.00 46.02 46.48 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 0.70 -3.16 1.61 2.03 -1.95 -3.47 116.42 112.18 1kgl h ASP 47 Ca 0.00 -0.67 -0.57 0.00 -0.73 0.00 0.00 57.03 55.06 1kgl h ASP 47 Cb 0.00 -0.22 -0.05 0.00 -0.83 0.00 0.00 39.33 38.22 1kgl h ASP 47 CO 0.00 1.49 0.92 -2.28 -1.03 0.00 0.00 179.24 178.35 1kgl s HIS 48 N -2.91 2.84 -0.10 4.15 2.46 -0.82 -0.66 115.29 120.25 1kgl s HIS 48 Ca -0.07 0.98 0.01 0.00 0.47 0.00 0.00 55.06 56.45 1kgl s HIS 48 Cb 0.06 -3.79 0.02 0.00 -0.13 0.00 0.00 32.58 28.74 1kgl s HIS 48 CO 0.91 -1.43 -0.13 1.41 -2.47 0.00 0.00 174.74 173.03 1kgl s MET 49 N 3.93 2.00 -0.39 2.88 1.75 0.75 -0.30 119.30 129.92 1kgl s MET 49 Ca 0.53 -0.48 -0.00 0.00 -1.25 0.00 0.00 55.69 54.49 1kgl s MET 49 Cb -0.16 -1.76 0.11 0.00 2.84 0.00 0.00 34.83 35.86 1kgl s MET 49 CO 0.20 -0.10 0.16 0.42 -0.65 0.00 0.00 175.02 175.05 1kgl s ILE 50 N 1.10 2.93 -0.42 10.11 1.09 -0.33 -1.52 121.20 134.16 1kgl s ILE 50 Ca -0.05 -2.22 -0.20 0.00 -1.10 0.00 0.00 60.65 57.08 1kgl s ILE 50 Cb -0.14 -3.05 0.02 0.00 -1.06 0.00 0.00 42.46 38.22 1kgl s ILE 50 CO -0.03 -0.67 0.58 -0.63 -0.10 0.00 0.00 174.94 174.09 1kgl s ILE 51 N 0.98 4.92 -0.54 2.92 1.01 -0.13 -1.67 121.20 128.69 1kgl s ILE 51 Ca 0.10 0.05 -0.09 0.00 0.00 0.00 0.00 60.65 60.71 1kgl s ILE 51 Cb -0.21 -4.13 0.14 0.00 0.01 0.00 0.00 42.46 38.27 1kgl s ILE 51 CO -0.05 -0.49 0.41 -0.13 0.00 0.00 0.00 174.94 174.68 1kgl s ARG 52 N 2.60 2.63 -0.64 2.79 0.52 -0.19 -0.75 118.95 125.90 1kgl s ARG 52 Ca 0.20 -1.98 -0.25 0.00 -0.52 0.00 0.00 55.73 53.18 1kgl s ARG 52 Cb -0.15 -3.96 0.04 0.00 0.52 0.00 0.00 34.95 31.41 1kgl s ARG 52 CO 0.17 -1.20 1.10 0.99 0.02 0.00 0.00 175.30 176.38 1kgl s THR 53 N 0.98 4.09 -0.29 0.02 2.01 0.36 -1.26 115.64 121.56 1kgl s THR 53 Ca 0.09 0.31 -0.08 0.00 0.31 0.00 0.00 61.69 62.32 1kgl s THR 53 Cb -0.23 -4.73 -0.01 0.00 0.01 0.00 0.00 72.50 67.54 1kgl s THR 53 CO -0.02 -1.46 0.10 -0.76 -0.69 0.00 0.00 174.62 171.79 1kgl s LEU 54 N 4.73 3.81 0.05 4.42 1.43 0.21 -0.90 118.68 132.42 1kgl s LEU 54 Ca 0.33 -0.47 0.02 0.00 -1.03 0.00 0.00 54.13 52.98 1kgl s LEU 54 Cb -0.11 -1.94 -0.03 0.00 0.03 0.00 0.00 46.19 44.14 1kgl s LEU 54 CO 0.17 -0.14 -0.08 -0.55 0.23 0.00 0.00 176.35 175.98 1kgl s SER 55 N 1.58 0.93 0.50 2.29 0.15 -1.06 -0.95 113.70 117.15 1kgl s SER 55 Ca 0.05 -0.59 0.22 0.00 0.70 0.00 0.00 55.95 56.33 1kgl s SER 55 Cb -0.16 0.04 1.33 0.00 -1.71 0.00 0.00 66.02 65.51 1kgl s SER 55 CO 0.04 -0.22 2.07 0.71 1.20 0.00 0.00 173.24 177.05 1kgl h THR 56 N 4.37 0.79 -0.16 6.45 1.35 -1.98 -2.63 112.91 121.11 1kgl h THR 56 Ca -0.36 -0.46 -0.19 0.00 -0.55 0.00 0.00 66.41 64.85 1kgl h THR 56 Cb 1.20 1.27 0.01 0.00 -1.73 0.00 0.00 68.15 68.90 1kgl h THR 56 CO 0.42 0.12 -0.63 0.15 -0.25 0.00 0.00 175.52 175.33 1kgl h PHE 57 N 0.00 0.93 -2.14 4.73 3.57 -2.03 -3.48 116.94 118.53 1kgl h PHE 57 Ca -0.00 -0.40 -0.01 0.00 3.53 0.00 0.00 57.97 61.09 1kgl h PHE 57 Cb 0.26 -0.15 -0.22 0.00 2.79 0.00 0.00 35.95 38.63 1kgl h PHE 57 CO 0.00 1.21 -0.05 0.50 -2.23 0.00 0.00 178.31 177.74 1kgl s ARG 58 N -3.79 0.64 -0.25 1.11 3.52 -0.99 -5.15 118.95 114.03 1kgl s ARG 58 Ca -0.11 1.14 -0.08 0.00 -0.13 0.00 0.00 55.73 56.55 1kgl s ARG 58 Cb 0.08 0.11 -0.03 0.00 -1.56 0.00 0.00 34.95 33.54 1kgl s ARG 58 CO 0.87 -0.15 0.09 -0.80 -0.81 0.00 0.00 175.30 174.50 1kgl s ASN 59 N 1.60 5.30 -0.25 -2.12 -0.87 -1.25 -2.55 114.94 114.80 1kgl s ASN 59 Ca -0.10 -0.16 0.02 0.00 -1.57 0.00 0.00 52.86 51.06 1kgl s ASN 59 Cb -0.06 -1.96 0.06 0.00 -0.02 0.00 0.00 41.25 39.28 1kgl s ASN 59 CO -0.18 -0.02 -0.09 -0.47 -2.57 0.00 0.00 177.10 173.76 1kgl s TYR 60 N 1.56 2.99 -0.21 2.20 5.04 -0.08 -5.00 117.35 123.84 1kgl s TYR 60 Ca 0.06 -2.14 -0.08 0.00 -2.44 0.00 0.00 57.07 52.47 1kgl s TYR 60 Cb -0.15 -1.82 -0.04 0.00 0.35 0.00 0.00 41.96 40.30 1kgl s TYR 60 CO 0.05 -0.85 0.08 0.42 -1.34 0.00 0.00 175.55 173.91 1kgl s ILE 61 N 1.20 4.73 -0.42 3.14 1.09 -1.26 -0.48 121.20 129.20 1kgl s ILE 61 Ca -0.08 -0.04 -0.12 0.00 -1.10 0.00 0.00 60.65 59.31 1kgl s ILE 61 Cb -0.20 -3.17 0.05 0.00 -1.06 0.00 0.00 42.46 38.08 1kgl s ILE 61 CO -0.05 0.40 0.28 -0.04 -0.10 0.00 0.00 174.94 175.42 1kgl s MET 62 N 0.91 2.81 -0.33 2.79 -1.94 0.07 -4.99 119.30 118.62 1kgl s MET 62 Ca 0.04 -1.26 -0.08 0.00 -1.71 0.00 0.00 55.69 52.69 1kgl s MET 62 Cb -0.14 -3.87 0.02 0.00 2.01 0.00 0.00 34.83 32.85 1kgl s MET 62 CO 0.03 -0.86 0.12 0.34 -0.01 0.00 0.00 175.02 174.64 1kgl s ASP 63 N 1.99 5.36 0.18 3.03 2.15 -1.26 -0.95 116.67 127.17 1kgl s ASP 63 Ca 0.03 -0.91 -0.16 0.00 0.43 0.00 0.00 52.55 51.93 1kgl s ASP 63 Cb -0.22 -1.92 0.02 0.00 -0.30 0.00 0.00 42.92 40.51 1kgl s ASP 63 CO 0.06 -0.28 0.48 0.72 -0.17 0.00 0.00 175.17 175.98 1kgl s PHE 64 N 1.48 -0.07 -0.14 -5.34 -0.71 -0.57 -5.03 117.98 107.61 1kgl s PHE 64 Ca 0.01 -0.28 -0.05 0.00 -1.04 0.00 0.00 56.93 55.58 1kgl s PHE 64 Cb -0.18 0.33 -0.04 0.00 -1.21 0.00 0.00 43.02 41.92 1kgl s PHE 64 CO 0.04 -0.87 0.03 -0.65 -1.34 0.00 0.00 175.22 172.43 1kgl s GLN 65 N -3.88 3.55 0.17 1.99 -0.21 -1.26 -0.17 119.66 119.84 1kgl s GLN 65 Ca 0.09 -0.37 -0.30 0.00 0.02 0.00 0.00 55.36 54.80 1kgl s GLN 65 Cb -0.00 -3.02 -0.08 0.00 1.00 0.00 0.00 33.01 30.91 1kgl s GLN 65 CO -0.03 0.46 1.15 0.08 -2.12 0.00 0.00 175.29 174.83 1kgl s VAL 66 N -0.18 3.76 0.00 1.09 1.01 0.16 -2.72 120.40 123.52 1kgl s VAL 66 Ca 0.06 1.48 0.00 0.00 0.00 0.00 0.00 61.98 63.52 1kgl s VAL 66 Cb -0.12 -3.94 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1kgl s VAL 66 CO 0.02 0.23 0.00 0.61 0.00 0.00 0.00 175.10 175.96 1kgl n GLY 67 N 2.21 3.43 3.67 4.51 0.00 0.11 -4.90 105.19 114.22 1kgl n GLY 67 Ca 0.04 0.00 -0.32 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 -0.86 2.74 -0.12 1.61 3.01 -1.10 -4.89 119.74 120.12 1kgl s LYS 68 Ca 0.00 -0.64 -0.19 0.00 -1.01 0.00 0.00 55.97 54.12 1kgl s LYS 68 Cb 0.00 -2.64 -0.04 0.00 -1.01 0.00 0.00 37.83 34.14 1kgl s LYS 68 CO 0.00 0.62 0.53 -2.00 0.51 0.00 0.00 175.35 175.01 1kgl s GLU 69 N -1.59 4.33 0.06 1.68 2.12 -1.26 -3.96 118.70 120.08 1kgl s GLU 69 Ca 0.20 0.53 -0.00 0.00 0.36 0.00 0.00 54.97 56.05 1kgl s GLU 69 Cb -0.11 -3.46 -0.04 0.00 0.26 0.00 0.00 34.13 30.78 1kgl s GLU 69 CO 0.10 0.08 -0.04 -0.59 -0.54 0.00 0.00 175.26 174.28 1kgl s PHE 70 N 0.86 0.56 -0.92 5.30 -0.71 -0.67 -4.94 117.98 117.46 1kgl s PHE 70 Ca 0.28 -0.99 -0.24 0.00 -1.04 0.00 0.00 56.93 54.94 1kgl s PHE 70 Cb -0.16 -0.40 0.01 0.00 -1.21 0.00 0.00 43.02 41.27 1kgl s PHE 70 CO 0.12 -0.32 1.60 -1.21 -1.34 0.00 0.00 175.22 174.06 1kgl s GLU 71 N -3.66 3.17 -0.65 1.99 2.02 -1.26 -1.71 118.70 118.59 1kgl s GLU 71 Ca 0.06 -0.63 -0.22 0.00 0.02 0.00 0.00 54.97 54.19 1kgl s GLU 71 Cb 0.06 -5.04 0.07 0.00 0.10 0.00 0.00 34.13 29.32 1kgl s GLU 71 CO -0.08 -2.57 0.95 -2.00 0.02 0.00 0.00 175.26 171.58 1kgl s GLU 72 N 5.81 3.11 -0.65 1.61 2.12 -0.26 -4.94 118.70 125.51 1kgl s GLU 72 Ca 0.53 -0.84 -0.23 0.00 0.36 0.00 0.00 54.97 54.78 1kgl s GLU 72 Cb -0.04 -4.22 0.06 0.00 0.26 0.00 0.00 34.13 30.19 1kgl s GLU 72 CO -0.02 -1.79 0.99 0.34 -0.54 0.00 0.00 175.26 174.24 1kgl s ASP 73 N 3.65 6.20 -0.44 -1.70 2.15 -1.26 -0.89 116.67 124.39 1kgl s ASP 73 Ca 0.22 -0.83 -0.06 0.00 0.43 0.00 0.00 52.55 52.31 1kgl s ASP 73 Cb -0.17 -2.43 -0.13 0.00 -0.30 0.00 0.00 42.92 39.88 1kgl s ASP 73 CO 0.10 -1.44 3.23 0.18 -0.17 0.00 0.00 175.17 177.08 1kgl n LEU 74 N 7.82 6.25 -4.68 -1.34 4.32 -0.29 -4.92 117.00 124.15 1kgl n LEU 74 Ca -0.02 -3.69 -0.42 0.00 -0.02 0.00 0.00 56.01 51.85 1kgl n LEU 74 Cb 0.46 -1.39 -0.03 0.00 -1.62 0.00 0.00 43.42 40.85 1kgl n LEU 74 CO 0.65 1.79 1.14 -0.89 -1.22 0.00 0.00 177.39 178.85 1kgl s THR 75 N 0.19 3.74 0.00 -5.08 2.01 -1.26 -1.32 115.64 113.92 1kgl s THR 75 Ca 0.65 1.09 0.00 0.00 0.31 0.00 0.00 61.69 63.74 1kgl s THR 75 Cb 0.31 -3.70 0.00 0.00 0.01 0.00 0.00 72.50 69.12 1kgl s THR 75 CO -0.07 -0.02 0.00 0.61 -0.69 0.00 0.00 174.62 174.45 1kgl n GLY 76 N 3.68 2.15 0.00 4.40 0.00 -1.26 -4.92 105.19 109.24 1kgl n GLY 76 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 -1.57 0.00 -0.92 -0.61 5.41 -0.93 -4.96 119.36 115.78 1kgl n ILE 77 Ca 0.00 0.00 0.07 0.00 1.00 0.00 0.00 62.75 63.82 1kgl n ILE 77 Cb 0.00 -0.49 0.09 0.00 -0.71 0.00 0.00 39.64 38.53 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 -0.87 2.00 -3.80 4.38 5.75 -1.18 -4.83 116.55 117.99 1kgl n ASP 78 Ca 0.00 -2.70 -0.25 0.00 -0.01 0.00 0.00 54.79 51.83 1kgl n ASP 78 Cb 0.00 -0.30 0.02 0.00 -1.03 0.00 0.00 41.12 39.81 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1kgl n ASP 79 N -1.07 -2.13 -4.11 -1.12 2.03 -0.44 -4.96 116.55 104.75 1kgl n ASP 79 Ca 0.11 -0.84 -0.22 0.00 0.52 0.00 0.00 54.79 54.36 1kgl n ASP 79 Cb 0.56 -3.85 -0.15 0.00 -0.72 0.00 0.00 41.12 36.95 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 -6.26 1.12 -0.47 -0.67 0.52 -1.26 -4.88 118.95 107.06 1kgl s ARG 80 Ca 0.21 -0.53 -0.24 0.00 -0.52 0.00 0.00 55.73 54.65 1kgl s ARG 80 Cb -0.10 -1.09 0.03 0.00 0.52 0.00 0.00 34.95 34.31 1kgl s ARG 80 CO 0.83 0.30 0.83 0.15 0.02 0.00 0.00 175.30 177.42 1kgl s LYS 81 N -0.41 3.41 -0.11 3.54 1.02 -1.26 -1.14 119.74 124.80 1kgl s LYS 81 Ca 0.05 -0.11 -0.06 0.00 0.02 0.00 0.00 55.97 55.88 1kgl s LYS 81 Cb -0.06 -3.96 -0.04 0.00 -0.52 0.00 0.00 37.83 33.26 1kgl s LYS 81 CO -0.00 -1.20 0.11 0.00 -0.92 0.00 0.00 175.35 173.35 1kgl s MET 83 N -1.05 3.98 -0.09 0.00 -1.94 -0.21 -1.10 119.30 118.89 1kgl s MET 83 Ca 0.15 -2.01 -0.24 0.00 -1.71 0.00 0.00 55.69 51.87 1kgl s MET 83 Cb -0.12 -5.49 -0.03 0.00 2.01 0.00 0.00 34.83 31.20 1kgl s MET 83 CO 0.04 -2.22 0.76 0.99 -0.01 0.00 0.00 175.02 174.58 1kgl s THR 84 N 4.04 4.99 -0.21 2.05 2.01 -0.70 -2.90 115.64 124.92 1kgl s THR 84 Ca 0.53 1.54 -0.01 0.00 0.31 0.00 0.00 61.69 64.06 1kgl s THR 84 Cb 0.03 -4.09 0.01 0.00 0.01 0.00 0.00 72.50 68.47 1kgl s THR 84 CO 0.07 0.18 -0.12 -0.89 -0.69 0.00 0.00 174.62 173.17 1kgl s THR 85 N 1.21 2.64 -0.18 -0.82 2.01 -0.59 -1.68 115.64 118.24 1kgl s THR 85 Ca 0.39 -0.85 -0.02 0.00 0.31 0.00 0.00 61.69 61.51 1kgl s THR 85 Cb -0.18 -2.21 -0.01 0.00 0.01 0.00 0.00 72.50 70.11 1kgl s THR 85 CO 0.17 0.40 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.74 1kgl s VAL 86 N 1.35 3.27 0.08 3.82 1.01 -1.25 -1.64 120.40 127.04 1kgl s VAL 86 Ca 0.04 -0.55 0.02 0.00 0.00 0.00 0.00 61.98 61.48 1kgl s VAL 86 Cb -0.14 -2.44 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 1kgl s VAL 86 CO -0.08 0.48 -0.07 -0.44 0.00 0.00 0.00 175.10 174.99 1kgl s SER 87 N 0.90 1.06 -0.20 3.32 0.01 0.42 0.04 113.70 119.26 1kgl s SER 87 Ca -0.02 -0.86 -0.22 0.00 1.31 0.00 0.00 55.95 56.16 1kgl s SER 87 Cb -0.15 0.07 -0.02 0.00 0.21 0.00 0.00 66.02 66.14 1kgl s SER 87 CO 0.00 -0.38 0.68 0.26 0.41 0.00 0.00 173.24 174.21 1kgl s TRP 88 N -2.90 3.37 -0.89 2.43 0.52 -1.26 -0.81 118.94 119.40 1kgl s TRP 88 Ca 0.05 0.99 0.00 0.00 0.02 0.00 0.00 56.10 57.16 1kgl s TRP 88 Cb 0.00 -2.86 0.30 0.00 -1.15 0.00 0.00 33.47 29.77 1kgl s TRP 88 CO -0.03 -0.22 1.31 -3.47 0.02 0.00 0.00 176.95 174.57 1kgl n ASP 89 N 5.21 5.74 0.00 2.95 2.03 0.35 -4.98 116.55 127.85 1kgl n ASP 89 Ca 0.00 -3.53 0.00 0.00 0.52 0.00 0.00 54.79 51.78 1kgl n ASP 89 Cb 0.49 -1.00 0.00 0.00 -0.72 0.00 0.00 41.12 39.89 1kgl n ASP 89 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kgl n GLY 90 N 0.65 0.79 0.13 0.27 0.00 -1.26 -1.90 105.19 103.87 1kgl n GLY 90 Ca 0.33 0.46 -0.19 0.00 0.00 0.00 0.00 46.02 46.62 1kgl n GLY 90 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1kgl h ASP 91 N 0.00 0.60 -3.43 1.61 3.58 -1.96 -3.36 116.42 113.47 1kgl h ASP 91 Ca 0.00 -0.62 -0.60 0.00 0.42 0.00 0.00 57.03 56.23 1kgl h ASP 91 Cb 0.00 -0.19 -0.10 0.00 1.72 0.00 0.00 39.33 40.76 1kgl h ASP 91 CO 0.00 1.47 0.50 -0.54 -2.88 0.00 0.00 179.24 177.79 1kgl s LYS 92 N -2.74 3.95 -0.55 0.28 1.02 -0.80 -4.33 119.74 116.58 1kgl s LYS 92 Ca -0.06 0.64 -0.24 0.00 0.02 0.00 0.00 55.97 56.33 1kgl s LYS 92 Cb 0.06 -3.75 0.04 0.00 -0.52 0.00 0.00 37.83 33.67 1kgl s LYS 92 CO 0.91 -0.76 0.96 -1.17 -0.92 0.00 0.00 175.35 174.36 1kgl s LEU 93 N 3.15 4.06 -0.15 3.17 2.96 0.11 -0.50 118.68 131.48 1kgl s LEU 93 Ca 0.35 -0.30 -0.15 0.00 -0.22 0.00 0.00 54.13 53.81 1kgl s LEU 93 Cb -0.13 -2.87 -0.04 0.00 0.50 0.00 0.00 46.19 43.64 1kgl s LEU 93 CO 0.14 -1.23 0.36 -1.10 -1.32 0.00 0.00 176.35 173.19 1kgl s GLN 94 N 4.00 4.29 -0.10 1.98 -1.52 0.01 -2.17 119.66 126.16 1kgl s GLN 94 Ca 0.32 0.22 0.02 0.00 -1.95 0.00 0.00 55.36 53.97 1kgl s GLN 94 Cb -0.12 -3.43 0.01 0.00 -0.22 0.00 0.00 33.01 29.25 1kgl s GLN 94 CO 0.20 0.21 -0.16 0.00 -0.25 0.00 0.00 175.29 175.28 1kgl s VAL 96 N 0.79 3.59 -0.67 0.00 0.11 -0.65 -1.48 120.40 122.09 1kgl s VAL 96 Ca -0.11 -0.44 -0.18 0.00 -2.93 0.00 0.00 61.98 58.32 1kgl s VAL 96 Cb -0.16 -2.66 0.13 0.00 -1.53 0.00 0.00 36.38 32.16 1kgl s VAL 96 CO 0.02 0.38 0.75 -1.10 -3.33 0.00 0.00 175.10 171.82 1kgl s GLN 97 N 1.51 3.20 -0.33 1.54 -0.21 -0.04 -1.54 119.66 123.79 1kgl s GLN 97 Ca 0.06 -1.60 -0.28 0.00 0.02 0.00 0.00 55.36 53.56 1kgl s GLN 97 Cb -0.15 -4.38 0.02 0.00 1.00 0.00 0.00 33.01 29.50 1kgl s GLN 97 CO -0.02 -1.51 1.02 0.15 -2.12 0.00 0.00 175.29 172.81 1kgl s LYS 98 N 2.18 4.00 0.00 2.91 1.02 -1.14 -4.59 119.74 124.12 1kgl s LYS 98 Ca 0.14 0.92 0.00 0.00 0.02 0.00 0.00 55.97 57.05 1kgl s LYS 98 Cb -0.20 -3.75 0.00 0.00 -0.52 0.00 0.00 37.83 33.36 1kgl s LYS 98 CO 0.01 -0.91 0.00 0.41 -0.92 0.00 0.00 175.35 173.95 1kgl n GLY 99 N 4.03 0.44 0.08 -3.33 0.00 -1.26 -1.05 105.19 104.10 1kgl n GLY 99 Ca 0.10 0.40 -0.10 0.00 0.00 0.00 0.00 46.02 46.42 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 0.09 -5.91 1.61 5.08 -1.93 -3.48 114.58 110.05 1kgl h GLU 100 Ca 0.00 -0.16 -0.62 0.00 -1.00 0.00 0.00 59.36 57.58 1kgl h GLU 100 Cb 0.00 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.26 1kgl h GLU 100 CO 0.00 1.06 -0.39 0.15 -1.00 0.00 0.00 179.01 178.83 1kgl s LYS 101 N -2.69 3.57 -0.57 2.33 -0.14 -1.26 -5.04 119.74 115.95 1kgl s LYS 101 Ca -0.01 -0.09 -0.27 0.00 -1.36 0.00 0.00 55.97 54.24 1kgl s LYS 101 Cb 0.09 -3.07 0.03 0.00 -1.68 0.00 0.00 37.83 33.20 1kgl s LYS 101 CO 0.84 0.65 1.12 -1.21 -0.76 0.00 0.00 175.35 175.99 1kgl s GLU 102 N -1.79 3.48 -0.58 1.68 0.41 -1.26 -3.29 118.70 117.35 1kgl s GLU 102 Ca 0.28 0.14 -0.01 0.00 -0.41 0.00 0.00 54.97 54.97 1kgl s GLU 102 Cb -0.13 -4.02 -0.01 0.00 -1.78 0.00 0.00 34.13 28.19 1kgl s GLU 102 CO 0.16 -1.61 0.49 0.41 -0.49 0.00 0.00 175.26 174.22 1kgl n GLY 103 N 5.06 -0.02 3.67 -1.39 0.00 -1.26 -1.75 105.19 109.50 1kgl n GLY 103 Ca 0.07 -0.06 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 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 -4.33 4.23 0.00 1.61 3.52 -1.21 -3.80 118.95 118.97 1kgl s ARG 104 Ca 0.08 0.56 0.00 0.00 -0.13 0.00 0.00 55.73 56.24 1kgl s ARG 104 Cb -0.01 -3.55 0.00 0.00 -1.56 0.00 0.00 34.95 29.83 1kgl s ARG 104 CO 0.37 -0.16 0.00 0.41 -0.81 0.00 0.00 175.30 175.11 1kgl n GLY 105 N 3.73 -1.05 3.45 8.12 0.00 -0.52 -0.86 105.19 118.06 1kgl n GLY 105 Ca -0.03 -0.81 -0.14 0.00 0.00 0.00 0.00 46.02 45.05 1kgl n GLY 105 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1kgl s TRP 106 N -3.00 -0.57 -0.07 1.61 1.48 -0.55 -0.58 118.94 117.27 1kgl s TRP 106 Ca 0.00 0.54 0.02 0.00 -1.06 0.00 0.00 56.10 55.60 1kgl s TRP 106 Cb 0.00 0.52 0.01 0.00 -1.16 0.00 0.00 33.47 32.84 1kgl s TRP 106 CO 0.00 -0.78 -0.12 0.99 -4.06 0.00 0.00 176.95 172.98 1kgl s THR 107 N -3.04 1.11 -0.01 0.66 2.01 0.27 -0.49 115.64 116.15 1kgl s THR 107 Ca -0.02 -0.46 0.04 0.00 0.31 0.00 0.00 61.69 61.56 1kgl s THR 107 Cb -0.01 -1.02 -0.01 0.00 0.01 0.00 0.00 72.50 71.47 1kgl s THR 107 CO -0.07 0.35 -0.14 0.00 -0.69 0.00 0.00 174.62 174.07 1kgl s GLN 108 N 0.69 1.19 0.18 4.92 -2.07 -0.92 -0.53 119.66 123.12 1kgl s GLN 108 Ca -0.14 -0.50 -0.10 0.00 -1.82 0.00 0.00 55.36 52.79 1kgl s GLN 108 Cb -0.16 -1.14 -0.01 0.00 -1.09 0.00 0.00 33.01 30.62 1kgl s GLN 108 CO 0.03 0.29 0.33 1.67 -1.32 0.00 0.00 175.29 176.30 1kgl s TRP 109 N -0.28 0.39 -0.22 9.60 -2.14 -0.46 -0.71 118.94 125.12 1kgl s TRP 109 Ca 0.04 -0.74 -0.07 0.00 2.66 0.00 0.00 56.10 57.99 1kgl s TRP 109 Cb -0.06 -0.00 -0.03 0.00 -3.10 0.00 0.00 33.47 30.28 1kgl s TRP 109 CO -0.00 -0.78 0.05 0.42 -2.66 0.00 0.00 176.95 173.97 1kgl s ILE 110 N -3.98 4.28 -0.74 0.66 1.01 -1.26 -0.93 121.20 120.24 1kgl s ILE 110 Ca 0.19 -0.19 -0.03 0.00 0.00 0.00 0.00 60.65 60.61 1kgl s ILE 110 Cb 0.02 -2.97 0.19 0.00 0.01 0.00 0.00 42.46 39.71 1kgl s ILE 110 CO 0.02 0.38 0.58 -1.61 0.00 0.00 0.00 174.94 174.32 1kgl s GLU 111 N 1.24 2.90 4.38 2.79 2.02 0.10 -4.94 118.70 127.19 1kgl s GLU 111 Ca 0.04 -2.79 0.00 0.00 0.02 0.00 0.00 54.97 52.24 1kgl s GLU 111 Cb -0.15 -3.86 0.00 0.00 0.10 0.00 0.00 34.13 30.22 1kgl s GLU 111 CO 0.03 -1.22 0.00 0.41 0.02 0.00 0.00 175.26 174.50 1kgl n GLY 112 N 3.11 1.49 2.35 -1.39 0.00 -1.26 -2.53 105.19 106.96 1kgl n GLY 112 Ca 0.13 -0.45 -0.30 0.00 0.00 0.00 0.00 46.02 45.40 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 7.31 6.12 -4.09 1.61 5.75 -1.26 -5.03 116.55 126.96 1kgl n ASP 113 Ca 0.00 -3.77 -0.30 0.00 -0.01 0.00 0.00 54.79 50.71 1kgl n ASP 113 Cb 0.00 -0.67 -0.17 0.00 -1.03 0.00 0.00 41.12 39.25 1kgl n ASP 113 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 1kgl s GLU 114 N -3.73 2.52 -0.38 0.11 2.02 -1.05 -1.62 118.70 116.56 1kgl s GLU 114 Ca 0.55 -0.67 -0.21 0.00 0.02 0.00 0.00 54.97 54.66 1kgl s GLU 114 Cb 0.44 -2.11 0.01 0.00 0.10 0.00 0.00 34.13 32.57 1kgl s GLU 114 CO -0.10 -0.07 0.65 -1.17 0.02 0.00 0.00 175.26 174.60 1kgl s LEU 115 N 0.98 4.30 -0.23 1.80 2.96 0.50 -0.72 118.68 128.27 1kgl s LEU 115 Ca -0.05 0.04 -0.08 0.00 -0.22 0.00 0.00 54.13 53.81 1kgl s LEU 115 Cb -0.15 -2.80 -0.04 0.00 0.50 0.00 0.00 46.19 43.71 1kgl s LEU 115 CO -0.03 -0.66 0.09 -1.00 -1.32 0.00 0.00 176.35 173.43 1kgl s HIS 116 N 2.79 3.18 -0.11 5.38 3.76 -0.11 -0.84 115.29 129.34 1kgl s HIS 116 Ca 0.25 -0.11 0.02 0.00 -0.15 0.00 0.00 55.06 55.06 1kgl s HIS 116 Cb -0.14 -2.20 0.01 0.00 1.11 0.00 0.00 32.58 31.36 1kgl s HIS 116 CO 0.16 -0.11 -0.16 -1.17 -0.85 0.00 0.00 174.74 172.62 1kgl s LEU 117 N 1.14 1.75 -0.21 0.89 2.96 0.00 -1.35 118.68 123.86 1kgl s LEU 117 Ca 0.05 -0.43 -0.05 0.00 -0.22 0.00 0.00 54.13 53.47 1kgl s LEU 117 Cb -0.14 -1.10 -0.02 0.00 0.50 0.00 0.00 46.19 45.42 1kgl s LEU 117 CO 0.04 0.03 0.01 -1.61 -1.32 0.00 0.00 176.35 173.49 1kgl s GLU 118 N 0.92 3.60 -0.09 1.98 2.02 0.31 -0.76 118.70 126.67 1kgl s GLU 118 Ca -0.08 -0.52 0.01 0.00 0.02 0.00 0.00 54.97 54.40 1kgl s GLU 118 Cb -0.15 -3.12 -0.02 0.00 0.10 0.00 0.00 34.13 30.94 1kgl s GLU 118 CO -0.01 -0.05 -0.10 -1.64 0.02 0.00 0.00 175.26 173.48 1kgl s MET 119 N 1.16 2.98 -0.06 1.61 -1.94 -0.03 -0.56 119.30 122.46 1kgl s MET 119 Ca 0.03 -0.63 0.04 0.00 -1.71 0.00 0.00 55.69 53.43 1kgl s MET 119 Cb -0.14 -2.58 -0.00 0.00 2.01 0.00 0.00 34.83 34.11 1kgl s MET 119 CO 0.01 0.47 -0.20 1.03 -0.01 0.00 0.00 175.02 176.32 1kgl s ARG 120 N -0.30 2.18 -0.25 2.03 1.81 0.25 -0.70 118.95 123.99 1kgl s ARG 120 Ca 0.03 -0.71 -0.12 0.00 -1.72 0.00 0.00 55.73 53.22 1kgl s ARG 120 Cb -0.13 -1.82 0.09 0.00 -0.45 0.00 0.00 34.95 32.65 1kgl s ARG 120 CO 0.03 0.24 0.58 0.00 -0.68 0.00 0.00 175.30 175.46 1kgl s ALA 121 N 0.11 -1.63 -1.43 2.13 0.00 -1.06 -1.44 121.76 118.45 1kgl s ALA 121 Ca -0.08 2.07 -0.10 0.00 0.00 0.00 0.00 51.96 53.85 1kgl s ALA 121 Cb -0.14 -1.40 0.04 0.00 0.00 0.00 0.00 23.12 21.63 1kgl s ALA 121 CO 0.04 -0.56 1.04 0.39 0.00 0.00 0.00 175.76 176.67 1kgl n GLU 122 N 4.78 -6.50 0.00 0.00 -0.58 -1.01 -1.50 120.64 115.84 1kgl n GLU 122 Ca -0.17 0.70 0.00 0.00 -0.42 0.00 0.00 57.16 57.28 1kgl n GLU 122 Cb 0.54 -5.64 0.00 0.00 -0.57 0.00 0.00 31.44 25.77 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 -1.78 1.64 3.67 0.62 0.00 -0.72 -4.97 105.19 103.66 1kgl n GLY 123 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.77 4.84 -0.31 1.61 1.01 -0.56 -5.03 120.40 120.19 1kgl s VAL 124 Ca 0.00 1.75 -0.12 0.00 0.00 0.00 0.00 61.98 63.61 1kgl s VAL 124 Cb 0.00 -4.19 -0.04 0.00 0.00 0.00 0.00 36.38 32.16 1kgl s VAL 124 CO 0.00 -0.00 0.23 -0.89 0.00 0.00 0.00 175.10 174.44 1kgl s THR 125 N 2.25 5.29 -0.26 3.92 2.01 -1.26 -2.55 115.64 125.03 1kgl s THR 125 Ca 0.41 0.04 -0.11 0.00 0.31 0.00 0.00 61.69 62.34 1kgl s THR 125 Cb -0.17 -3.63 -0.05 0.00 0.01 0.00 0.00 72.50 68.67 1kgl s THR 125 CO 0.13 0.13 0.19 0.00 -0.69 0.00 0.00 174.62 174.38 1kgl s LYS 127 N 1.40 4.08 -0.02 0.00 1.02 -0.28 -0.85 119.74 125.08 1kgl s LYS 127 Ca 0.08 -0.28 0.01 0.00 0.02 0.00 0.00 55.97 55.79 1kgl s LYS 127 Cb -0.15 -3.33 0.02 0.00 -0.52 0.00 0.00 37.83 33.85 1kgl s LYS 127 CO 0.07 0.26 -0.00 -0.65 -0.92 0.00 0.00 175.35 174.11 1kgl s GLN 128 N 0.43 0.28 -0.08 1.68 -1.52 0.06 -0.76 119.66 119.75 1kgl s GLN 128 Ca 0.06 0.04 0.05 0.00 -1.95 0.00 0.00 55.36 53.56 1kgl s GLN 128 Cb -0.12 -0.43 -0.01 0.00 -0.22 0.00 0.00 33.01 32.24 1kgl s GLN 128 CO -0.00 -0.10 -0.24 0.08 -0.25 0.00 0.00 175.29 174.77 1kgl s VAL 129 N 0.82 2.08 0.06 1.09 1.01 -0.73 -0.82 120.40 123.91 1kgl s VAL 129 Ca -0.08 -1.03 0.04 0.00 0.00 0.00 0.00 61.98 60.90 1kgl s VAL 129 Cb -0.11 -1.77 -0.03 0.00 0.00 0.00 0.00 36.38 34.47 1kgl s VAL 129 CO -0.01 0.56 -0.12 -0.36 0.00 0.00 0.00 175.10 175.17 1kgl s PHE 130 N 0.10 1.03 -0.10 5.22 0.40 -0.02 -0.32 117.98 124.30 1kgl s PHE 130 Ca -0.12 -0.47 0.03 0.00 -0.60 0.00 0.00 56.93 55.77 1kgl s PHE 130 Cb -0.16 -0.59 0.01 0.00 0.51 0.00 0.00 43.02 42.79 1kgl s PHE 130 CO 0.06 0.01 -0.18 0.21 0.70 0.00 0.00 175.22 176.03 1kgl s LYS 131 N -1.65 2.40 -0.11 0.44 2.47 0.47 -0.37 119.74 123.39 1kgl s LYS 131 Ca -0.04 -0.64 -0.29 0.00 -1.56 0.00 0.00 55.97 53.43 1kgl s LYS 131 Cb -0.10 -1.92 -0.03 0.00 -1.46 0.00 0.00 37.83 34.32 1kgl s LYS 131 CO 0.02 0.05 1.44 0.21 0.16 0.00 0.00 175.35 177.22 1kgl s LYS 132 N 0.66 4.21 -0.08 4.03 2.20 -0.64 -1.02 119.74 129.11 1kgl s LYS 132 Ca -0.13 1.90 0.02 0.00 -0.36 0.00 0.00 55.97 57.40 1kgl s LYS 132 Cb -0.16 -3.86 -0.06 0.00 -1.51 0.00 0.00 37.83 32.24 1kgl s LYS 132 CO 0.03 -0.76 -0.06 1.33 -0.36 0.00 0.00 175.35 175.53 1kgl n VAL 133 N 5.40 0.49 -1.23 4.02 0.24 -0.10 -4.98 118.33 122.17 1kgl n VAL 133 Ca 0.15 -0.21 0.00 0.00 -2.04 0.00 0.00 64.34 62.24 1kgl n VAL 133 Cb 0.44 -0.81 0.00 0.00 -1.47 0.00 0.00 33.84 32.00 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26