#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kgl s PRO 1 N 0.00 3.71 0.40 0.03 0.04 -1.26 -4.06 135.00 133.86 1kgl s PRO 1 Ca 0.00 1.67 -0.25 0.00 0.04 0.00 0.00 61.00 62.45 1kgl s PRO 1 Cb 0.00 -4.08 -0.08 0.00 0.04 0.00 0.00 34.50 30.38 1kgl s PRO 1 CO 0.00 -1.40 1.20 0.14 0.04 0.00 0.00 177.00 176.98 1kgl s VAL 2 N 5.55 3.03 -0.84 -0.36 -7.23 -1.07 -4.96 120.40 114.52 1kgl s VAL 2 Ca 0.74 0.87 -0.25 0.00 -1.81 0.00 0.00 61.98 61.53 1kgl s VAL 2 Cb -0.25 -3.49 0.03 0.00 0.56 0.00 0.00 36.38 33.23 1kgl s VAL 2 CO 0.31 0.09 1.41 -0.62 -0.31 0.00 0.00 175.10 175.97 1kgl s ASP 3 N -1.05 6.19 0.00 4.85 2.15 -1.26 -4.89 116.67 122.66 1kgl s ASP 3 Ca 0.57 -0.79 0.27 0.00 0.43 0.00 0.00 52.55 53.03 1kgl s ASP 3 Cb -0.32 -2.56 1.58 0.00 -0.30 0.00 0.00 42.92 41.31 1kgl s ASP 3 CO 0.41 -1.79 1.94 0.49 -0.17 0.00 0.00 175.17 176.05 1kgl n PHE 4 N 9.59 0.00 -1.56 -5.34 3.72 -1.26 -4.93 117.46 117.68 1kgl n PHE 4 Ca 0.17 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.16 1kgl n PHE 4 Cb 0.50 -0.02 -0.04 0.00 -0.94 0.00 0.00 39.48 38.98 1kgl n PHE 4 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1kgl n ASN 5 N -1.02 2.59 0.00 4.37 3.02 -1.26 -4.47 115.26 118.49 1kgl n ASN 5 Ca 0.19 -0.12 0.00 0.00 -0.03 0.00 0.00 54.58 54.63 1kgl n ASN 5 Cb 0.10 -1.52 0.00 0.00 -0.61 0.00 0.00 39.78 37.75 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 5.99 -2.77 3.25 7.41 0.00 -0.67 -5.02 105.19 113.38 1kgl n GLY 6 Ca 0.36 -1.31 -0.35 0.00 0.00 0.00 0.00 46.02 44.71 1kgl n GLY 6 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1kgl s TYR 7 N -2.10 3.05 -0.25 1.61 6.14 -0.15 -1.15 117.35 124.50 1kgl s TYR 7 Ca 0.00 -1.33 0.00 0.00 0.64 0.00 0.00 57.07 56.38 1kgl s TYR 7 Cb 0.00 -2.10 0.04 0.00 0.42 0.00 0.00 41.96 40.32 1kgl s TYR 7 CO 0.00 -0.67 -0.08 -1.58 0.64 0.00 0.00 175.55 173.86 1kgl s TRP 8 N 1.39 3.12 0.06 4.97 0.52 0.64 -1.02 118.94 128.62 1kgl s TRP 8 Ca 0.02 -1.86 -0.18 0.00 0.02 0.00 0.00 56.10 54.10 1kgl s TRP 8 Cb -0.16 -2.01 -0.06 0.00 -1.15 0.00 0.00 33.47 30.08 1kgl s TRP 8 CO -0.03 -0.80 0.53 -1.59 0.02 0.00 0.00 176.95 175.08 1kgl s LYS 9 N 1.24 4.12 -0.02 4.98 -2.85 -0.04 -0.83 119.74 126.34 1kgl s LYS 9 Ca -0.03 0.64 -0.30 0.00 -1.00 0.00 0.00 55.97 55.28 1kgl s LYS 9 Cb -0.18 -3.22 -0.06 0.00 -2.06 0.00 0.00 37.83 32.31 1kgl s LYS 9 CO -0.05 0.65 1.60 1.41 0.10 0.00 0.00 175.35 179.06 1kgl s MET 10 N -1.13 4.20 -0.10 1.78 -2.45 -1.17 -0.18 119.30 120.24 1kgl s MET 10 Ca 0.28 2.18 -0.21 0.00 -1.25 0.00 0.00 55.69 56.69 1kgl s MET 10 Cb -0.19 -3.82 -0.28 0.00 1.25 0.00 0.00 34.83 31.79 1kgl s MET 10 CO 0.18 -0.77 0.68 -0.07 1.05 0.00 0.00 175.02 176.08 1kgl h LEU 11 N 9.52 0.31 -7.45 4.11 3.38 -0.95 -3.47 115.31 120.76 1kgl h LEU 11 Ca -0.40 -0.88 -0.06 0.00 0.09 0.00 0.00 57.88 56.64 1kgl h LEU 11 Cb 1.18 -0.10 -0.13 0.00 0.09 0.00 0.00 40.66 41.70 1kgl h LEU 11 CO 0.94 1.42 -0.12 -0.44 0.09 0.00 0.00 178.44 180.33 1kgl s SER 12 N -6.85 -0.19 -0.16 -0.43 0.01 -1.19 -5.00 113.70 99.88 1kgl s SER 12 Ca -0.18 -0.34 -0.02 0.00 1.31 0.00 0.00 55.95 56.72 1kgl s SER 12 Cb 0.02 0.45 0.05 0.00 0.21 0.00 0.00 66.02 66.75 1kgl s SER 12 CO 0.76 -0.82 0.02 0.21 0.41 0.00 0.00 173.24 173.82 1kgl s ASN 13 N -2.75 2.54 -0.14 2.44 2.47 -1.26 -2.01 114.94 116.23 1kgl s ASN 13 Ca 0.03 -0.61 0.02 0.00 0.42 0.00 0.00 52.86 52.71 1kgl s ASN 13 Cb 0.02 -0.58 0.01 0.00 -1.45 0.00 0.00 41.25 39.26 1kgl s ASN 13 CO -0.11 -0.27 -0.19 -0.70 -3.72 0.00 0.00 177.10 172.11 1kgl s GLU 14 N 1.87 2.70 -1.06 0.43 2.12 -0.22 -4.78 118.70 119.76 1kgl s GLU 14 Ca 0.01 -0.73 -0.00 0.00 0.36 0.00 0.00 54.97 54.60 1kgl s GLU 14 Cb -0.16 -2.26 0.00 0.00 0.26 0.00 0.00 34.13 31.97 1kgl s GLU 14 CO -0.07 -0.09 0.03 -1.71 -0.54 0.00 0.00 175.26 172.88 1kgl n ASN 15 N 4.28 -3.99 0.12 -1.70 5.15 -1.26 -0.84 115.26 117.02 1kgl n ASN 15 Ca -0.19 -0.03 -0.24 0.00 -0.60 0.00 0.00 54.58 53.52 1kgl n ASN 15 Cb 0.51 -3.16 -0.15 0.00 -0.53 0.00 0.00 39.78 36.45 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 -0.08 0.95 -0.84 1.20 3.57 -1.91 -2.69 116.94 117.15 1kgl h PHE 16 Ca -0.30 -0.66 0.10 0.00 3.53 0.00 0.00 57.97 60.64 1kgl h PHE 16 Cb 1.22 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 39.83 1kgl h PHE 16 CO 0.33 1.51 0.48 0.93 -2.23 0.00 0.00 178.31 179.33 1kgl h GLU 17 N 0.13 0.78 -0.49 1.11 5.08 -1.94 -0.76 114.58 118.49 1kgl h GLU 17 Ca -0.22 -0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.01 1kgl h GLU 17 Cb 2.03 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 31.08 1kgl h GLU 17 CO 0.25 0.52 0.01 1.49 -1.00 0.00 0.00 179.01 180.28 1kgl h GLU 18 N 0.80 0.86 -0.36 2.33 4.81 -1.99 -1.06 114.58 119.99 1kgl h GLU 18 Ca 0.41 -0.27 0.05 0.00 -0.13 0.00 0.00 59.36 59.42 1kgl h GLU 18 Cb 0.38 -0.08 -0.05 0.00 0.63 0.00 0.00 28.75 29.64 1kgl h GLU 18 CO -0.25 0.90 0.08 -0.92 -0.73 0.00 0.00 179.01 178.09 1kgl h TYR 19 N 0.73 0.14 -0.45 0.92 3.20 -1.28 -0.79 116.97 119.43 1kgl h TYR 19 Ca 0.14 0.02 -0.14 0.00 3.14 0.00 0.00 58.73 61.89 1kgl h TYR 19 Cb 0.50 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.75 1kgl h TYR 19 CO 0.04 0.03 -0.28 -0.07 -1.64 0.00 0.00 178.16 176.25 1kgl h LEU 20 N 0.21 1.02 -0.70 2.82 3.38 -1.16 -2.45 115.31 118.42 1kgl h LEU 20 Ca 0.17 -0.41 0.09 0.00 0.09 0.00 0.00 57.88 57.81 1kgl h LEU 20 Cb 0.18 -0.28 -0.07 0.00 0.09 0.00 0.00 40.66 40.58 1kgl h LEU 20 CO -0.21 1.22 0.35 -0.09 0.09 0.00 0.00 178.44 179.80 1kgl h ARG 21 N 0.83 0.59 -0.05 1.13 2.43 -1.20 -1.60 114.38 116.50 1kgl h ARG 21 Ca 0.09 -0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.24 1kgl h ARG 21 Cb 0.86 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 30.28 1kgl h ARG 21 CO 0.08 0.39 0.08 0.00 -1.51 0.00 0.00 179.97 179.00 1kgl h ALA 22 N 1.42 1.46 -0.08 2.80 0.00 -1.02 -1.80 119.26 122.05 1kgl h ALA 22 Ca 0.34 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1kgl h ALA 22 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1kgl h ALA 22 CO -0.26 -0.10 0.00 1.28 0.00 0.00 0.00 179.25 180.17 1kgl n LEU 23 N -3.59 0.89 -3.30 0.00 4.77 -0.81 -4.75 117.00 110.22 1kgl n LEU 23 Ca -0.02 -0.36 -0.17 0.00 -0.03 0.00 0.00 56.01 55.43 1kgl n LEU 23 Cb 0.16 -0.05 0.08 0.00 -2.33 0.00 0.00 43.42 41.29 1kgl n LEU 23 CO 0.25 0.18 0.12 -0.67 -1.33 0.00 0.00 177.39 175.94 1kgl n ASP 24 N -0.21 -2.72 -4.86 -1.43 2.03 -0.67 -4.98 116.55 103.70 1kgl n ASP 24 Ca 0.16 -0.57 -0.33 0.00 0.52 0.00 0.00 54.79 54.57 1kgl n ASP 24 Cb 0.21 -4.82 -0.05 0.00 -0.72 0.00 0.00 41.12 35.74 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 -3.33 4.94 0.69 5.18 1.01 -0.67 -5.01 120.40 123.20 1kgl s VAL 25 Ca 0.09 0.57 -0.16 0.00 0.00 0.00 0.00 61.98 62.48 1kgl s VAL 25 Cb -0.04 -3.66 0.02 0.00 0.00 0.00 0.00 36.38 32.69 1kgl s VAL 25 CO 0.68 0.09 1.21 0.54 0.00 0.00 0.00 175.10 177.63 1kgl s ASN 26 N -2.07 4.50 0.18 3.32 2.20 -1.26 -4.63 114.94 117.18 1kgl s ASN 26 Ca 0.42 2.38 -0.13 0.00 -0.94 0.00 0.00 52.86 54.60 1kgl s ASN 26 Cb -0.13 -2.59 0.09 0.00 -2.00 0.00 0.00 41.25 36.62 1kgl s ASN 26 CO 0.20 -2.06 1.83 0.58 -2.94 0.00 0.00 177.10 174.71 1kgl h VAL 27 N 0.08 1.17 -0.05 3.54 2.07 -1.99 -2.22 116.25 118.85 1kgl h VAL 27 Ca -0.49 -0.37 0.03 0.00 0.82 0.00 0.00 66.70 66.70 1kgl h VAL 27 Cb 1.30 0.32 -0.04 0.00 -1.52 0.00 0.00 31.29 31.35 1kgl h VAL 27 CO 0.51 0.17 -0.19 0.00 0.02 0.00 0.00 177.57 178.09 1kgl h ALA 28 N 1.20 -0.19 -0.58 1.67 0.00 -1.99 -1.26 119.26 118.10 1kgl h ALA 28 Ca 0.22 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 1kgl h ALA 28 Cb -0.04 0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 1kgl h ALA 28 CO -0.04 -0.66 0.21 1.25 0.00 0.00 0.00 179.25 180.00 1kgl h LEU 29 N -0.28 0.78 -0.28 0.00 6.46 -1.95 -0.19 115.31 119.86 1kgl h LEU 29 Ca 0.07 -0.11 0.06 0.00 -0.12 0.00 0.00 57.88 57.78 1kgl h LEU 29 Cb 0.38 -0.20 -0.06 0.00 -0.73 0.00 0.00 40.66 40.05 1kgl h LEU 29 CO -0.21 0.71 -0.09 0.03 -0.62 0.00 0.00 178.44 178.26 1kgl h ARG 30 N 0.83 -0.03 -0.30 1.25 3.08 -1.29 -0.32 114.38 117.61 1kgl h ARG 30 Ca 0.20 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.19 1kgl h ARG 30 Cb 0.19 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 1kgl h ARG 30 CO -0.01 -0.02 -0.02 0.87 -1.07 0.00 0.00 179.97 179.72 1kgl h LYS 31 N -0.03 0.55 0.68 0.04 1.79 -1.04 -2.29 116.57 116.27 1kgl h LYS 31 Ca 0.14 -0.18 -0.03 0.00 -2.18 0.00 0.00 60.65 58.39 1kgl h LYS 31 Cb 0.23 -0.04 0.00 0.00 -1.58 0.00 0.00 32.23 30.84 1kgl h LYS 31 CO -0.30 0.70 -0.37 0.82 -1.08 0.00 0.00 179.45 179.22 1kgl h ILE 32 N 0.33 0.24 -0.02 1.86 2.04 -1.06 -2.14 117.51 118.76 1kgl h ILE 32 Ca 0.08 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.88 1kgl h ILE 32 Cb 0.47 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 36.78 1kgl h ILE 32 CO 0.02 0.00 -0.27 0.00 0.00 0.00 0.00 178.15 177.90 1kgl h ALA 33 N -0.70 1.53 -0.15 1.87 0.00 -1.14 -1.54 119.26 119.12 1kgl h ALA 33 Ca -0.09 -0.25 -0.15 0.00 0.00 0.00 0.00 54.91 54.42 1kgl h ALA 33 Cb 0.77 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1kgl h ALA 33 CO 0.12 0.35 -0.55 -0.97 0.00 0.00 0.00 179.25 178.21 1kgl h ASN 34 N 0.02 0.50 0.15 0.00 -1.24 -1.48 -3.28 115.58 110.27 1kgl h ASN 34 Ca 0.00 -0.27 -0.09 0.00 0.71 0.00 0.00 56.30 56.65 1kgl h ASN 34 Cb 0.49 -0.14 -0.01 0.00 0.73 0.00 0.00 38.32 39.38 1kgl h ASN 34 CO 0.04 0.95 -0.33 -0.07 -1.29 0.00 0.00 177.43 176.73 1kgl h LEU 35 N 0.35 0.27 -9.43 0.34 3.38 -1.09 -3.45 115.31 105.68 1kgl h LEU 35 Ca 0.01 -0.09 -0.54 0.00 0.09 0.00 0.00 57.88 57.34 1kgl h LEU 35 Cb 1.07 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.74 1kgl h LEU 35 CO 0.10 0.59 0.64 -0.76 0.09 0.00 0.00 178.44 179.09 1kgl s LEU 36 N -8.42 4.34 -0.67 1.67 1.43 -0.61 -5.03 118.68 111.40 1kgl s LEU 36 Ca -0.05 1.98 -0.12 0.00 -1.03 0.00 0.00 54.13 54.91 1kgl s LEU 36 Cb 0.14 -3.57 0.17 0.00 0.03 0.00 0.00 46.19 42.96 1kgl s LEU 36 CO 0.76 -0.54 0.59 -0.54 0.23 0.00 0.00 176.35 176.86 1kgl s LYS 37 N 1.53 3.13 0.74 1.70 1.02 -1.26 -4.96 119.74 121.64 1kgl s LYS 37 Ca 0.59 -2.16 -0.11 0.00 0.02 0.00 0.00 55.97 54.31 1kgl s LYS 37 Cb -0.29 -4.23 0.04 0.00 -0.52 0.00 0.00 37.83 32.83 1kgl s LYS 37 CO 0.27 -1.27 1.07 -1.25 -0.92 0.00 0.00 175.35 173.25 1kgl s PRO 38 N 0.71 2.55 -0.22 -1.68 0.04 -1.26 -4.76 135.00 130.38 1kgl s PRO 38 Ca 0.12 0.93 -0.08 0.00 0.04 0.00 0.00 61.00 62.01 1kgl s PRO 38 Cb -0.19 -1.95 -0.04 0.00 0.04 0.00 0.00 34.50 32.36 1kgl s PRO 38 CO -0.04 -1.37 0.08 -0.51 0.04 0.00 0.00 177.00 175.21 1kgl s ASP 39 N -3.71 5.48 -0.46 6.66 -0.00 -0.67 -3.06 116.67 120.91 1kgl s ASP 39 Ca 0.59 -0.05 -0.23 0.00 -0.00 0.00 0.00 52.55 52.86 1kgl s ASP 39 Cb -0.15 -1.97 0.03 0.00 -0.00 0.00 0.00 42.92 40.83 1kgl s ASP 39 CO 0.55 0.06 0.80 -0.54 -0.00 0.00 0.00 175.17 176.04 1kgl s LYS 40 N 1.09 3.39 -0.40 8.23 1.02 -0.01 -0.67 119.74 132.38 1kgl s LYS 40 Ca 0.05 -0.14 -0.21 0.00 0.02 0.00 0.00 55.97 55.69 1kgl s LYS 40 Cb -0.14 -3.96 0.01 0.00 -0.52 0.00 0.00 37.83 33.23 1kgl s LYS 40 CO 0.03 -1.17 0.67 -2.00 -0.92 0.00 0.00 175.35 171.96 1kgl s GLU 41 N 3.37 3.49 -0.17 1.68 2.12 -0.50 -0.26 118.70 128.42 1kgl s GLU 41 Ca 0.30 -0.12 -0.05 0.00 0.36 0.00 0.00 54.97 55.45 1kgl s GLU 41 Cb -0.12 -3.88 -0.03 0.00 0.26 0.00 0.00 34.13 30.35 1kgl s GLU 41 CO 0.22 -0.90 0.01 0.42 -0.54 0.00 0.00 175.26 174.46 1kgl s ILE 42 N 2.86 4.23 -0.30 -3.70 1.01 -0.30 -0.68 121.20 124.33 1kgl s ILE 42 Ca 0.25 -0.23 -0.05 0.00 0.00 0.00 0.00 60.65 60.62 1kgl s ILE 42 Cb -0.14 -2.89 0.03 0.00 0.01 0.00 0.00 42.46 39.47 1kgl s ILE 42 CO 0.18 0.47 0.04 -0.69 0.00 0.00 0.00 174.94 174.94 1kgl s VAL 43 N 0.50 3.51 -0.21 2.92 1.01 -0.40 -1.67 120.40 126.05 1kgl s VAL 43 Ca -0.00 -1.01 -0.06 0.00 0.00 0.00 0.00 61.98 60.91 1kgl s VAL 43 Cb -0.14 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.33 1kgl s VAL 43 CO 0.02 0.00 0.03 -1.58 0.00 0.00 0.00 175.10 173.57 1kgl s GLN 44 N 1.39 3.66 -0.58 2.72 -0.44 -1.26 -1.26 119.66 123.90 1kgl s GLN 44 Ca -0.01 -0.49 0.05 0.00 -2.50 0.00 0.00 55.36 52.42 1kgl s GLN 44 Cb -0.18 -3.16 0.20 0.00 -1.64 0.00 0.00 33.01 28.23 1kgl s GLN 44 CO 0.00 -0.02 0.53 -3.47 0.50 0.00 0.00 175.29 172.84 1kgl n ASP 45 N 4.36 2.03 0.00 6.67 -0.08 0.78 -4.83 116.55 125.48 1kgl n ASP 45 Ca -0.17 -3.01 0.00 0.00 -1.51 0.00 0.00 54.79 50.10 1kgl n ASP 45 Cb 0.52 -0.67 0.00 0.00 2.34 0.00 0.00 41.12 43.30 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 1.79 1.48 0.09 0.27 0.00 -1.26 -1.90 105.19 105.67 1kgl n GLY 46 Ca 0.25 0.12 -0.01 0.00 0.00 0.00 0.00 46.02 46.38 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 -3.40 1.61 2.03 -1.97 -3.48 116.42 111.21 1kgl h ASP 47 Ca 0.00 0.00 -0.52 0.00 -0.73 0.00 0.00 57.03 55.78 1kgl h ASP 47 Cb 0.00 0.00 0.03 0.00 -0.83 0.00 0.00 39.33 38.53 1kgl h ASP 47 CO 0.00 0.64 0.63 -2.28 -1.03 0.00 0.00 179.24 177.19 1kgl s HIS 48 N -2.88 3.31 -0.09 4.15 2.46 -0.80 -0.36 115.29 121.08 1kgl s HIS 48 Ca -0.03 1.27 -0.05 0.00 0.47 0.00 0.00 55.06 56.73 1kgl s HIS 48 Cb 0.09 -3.55 0.04 0.00 -0.13 0.00 0.00 32.58 29.02 1kgl s HIS 48 CO 0.81 -1.69 0.21 1.41 -2.47 0.00 0.00 174.74 173.01 1kgl s MET 49 N -0.08 0.17 -0.31 2.88 1.75 0.41 -0.16 119.30 123.96 1kgl s MET 49 Ca 0.56 0.46 -0.01 0.00 -1.25 0.00 0.00 55.69 55.45 1kgl s MET 49 Cb -0.35 -0.12 0.06 0.00 2.84 0.00 0.00 34.83 37.25 1kgl s MET 49 CO 0.37 -0.15 0.02 0.42 -0.65 0.00 0.00 175.02 175.03 1kgl s ILE 50 N 1.15 2.93 -0.39 10.11 1.01 -0.39 -1.42 121.20 134.21 1kgl s ILE 50 Ca -0.09 -1.52 -0.12 0.00 0.00 0.00 0.00 60.65 58.92 1kgl s ILE 50 Cb -0.10 -2.75 0.03 0.00 0.01 0.00 0.00 42.46 39.65 1kgl s ILE 50 CO -0.07 -0.19 0.24 -0.63 0.00 0.00 0.00 174.94 174.28 1kgl s ILE 51 N 1.21 4.77 -0.45 2.92 1.01 -0.10 -1.28 121.20 129.28 1kgl s ILE 51 Ca -0.03 -0.81 -0.14 0.00 0.00 0.00 0.00 60.65 59.66 1kgl s ILE 51 Cb -0.20 -3.67 0.06 0.00 0.01 0.00 0.00 42.46 38.66 1kgl s ILE 51 CO -0.02 -0.26 0.35 -0.13 0.00 0.00 0.00 174.94 174.88 1kgl s ARG 52 N 1.59 2.93 -0.67 2.79 0.52 0.14 -0.69 118.95 125.56 1kgl s ARG 52 Ca 0.03 -1.29 -0.22 0.00 -0.52 0.00 0.00 55.73 53.73 1kgl s ARG 52 Cb -0.19 -4.04 0.08 0.00 0.52 0.00 0.00 34.95 31.31 1kgl s ARG 52 CO 0.08 -0.95 0.94 0.99 0.02 0.00 0.00 175.30 176.38 1kgl s THR 53 N 1.62 4.40 -0.21 0.02 2.01 0.27 -1.41 115.64 122.35 1kgl s THR 53 Ca 0.04 -0.51 -0.14 0.00 0.31 0.00 0.00 61.69 61.40 1kgl s THR 53 Cb -0.23 -4.67 -0.04 0.00 0.01 0.00 0.00 72.50 67.57 1kgl s THR 53 CO 0.07 -1.42 0.30 -0.76 -0.69 0.00 0.00 174.62 172.12 1kgl s LEU 54 N 3.82 4.15 0.05 4.42 1.43 0.15 -1.02 118.68 131.69 1kgl s LEU 54 Ca 0.21 0.38 -0.10 0.00 -1.03 0.00 0.00 54.13 53.59 1kgl s LEU 54 Cb -0.17 -2.36 0.01 0.00 0.03 0.00 0.00 46.19 43.70 1kgl s LEU 54 CO 0.09 -0.01 0.21 -0.55 0.23 0.00 0.00 176.35 176.32 1kgl s SER 55 N 0.97 0.01 0.39 2.29 0.15 -1.24 -1.66 113.70 114.61 1kgl s SER 55 Ca 0.15 -0.37 0.08 0.00 0.70 0.00 0.00 55.95 56.51 1kgl s SER 55 Cb -0.14 0.31 0.81 0.00 -1.71 0.00 0.00 66.02 65.28 1kgl s SER 55 CO 0.06 -0.59 1.96 0.71 1.20 0.00 0.00 173.24 176.59 1kgl h THR 56 N 3.34 1.15 0.09 6.45 1.35 -1.98 -3.29 112.91 120.02 1kgl h THR 56 Ca -0.32 -0.57 -0.00 0.00 -0.55 0.00 0.00 66.41 64.96 1kgl h THR 56 Cb 1.19 0.97 0.00 0.00 -1.73 0.00 0.00 68.15 68.58 1kgl h THR 56 CO 0.49 0.19 -0.04 0.15 -0.25 0.00 0.00 175.52 176.05 1kgl h PHE 57 N 0.34 -0.12 -2.63 4.73 3.57 -2.02 -3.48 116.94 117.34 1kgl h PHE 57 Ca 0.08 -0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.47 1kgl h PHE 57 Cb 0.23 0.04 -0.25 0.00 2.79 0.00 0.00 35.95 38.75 1kgl h PHE 57 CO 0.01 0.39 -0.25 0.50 -2.23 0.00 0.00 178.31 176.73 1kgl s ARG 58 N -2.90 0.45 -0.23 1.11 3.52 -1.24 -5.15 118.95 114.52 1kgl s ARG 58 Ca -0.12 0.73 -0.17 0.00 -0.13 0.00 0.00 55.73 56.04 1kgl s ARG 58 Cb -0.00 0.09 -0.03 0.00 -1.56 0.00 0.00 34.95 33.45 1kgl s ARG 58 CO 0.46 -0.12 0.48 -0.80 -0.81 0.00 0.00 175.30 174.52 1kgl s ASN 59 N 0.94 6.46 -0.37 -2.12 0.01 -1.25 -3.73 114.94 114.88 1kgl s ASN 59 Ca -0.06 0.55 -0.06 0.00 -0.71 0.00 0.00 52.86 52.58 1kgl s ASN 59 Cb -0.06 -2.27 0.07 0.00 0.41 0.00 0.00 41.25 39.39 1kgl s ASN 59 CO -0.08 -0.20 0.17 -0.47 -1.51 0.00 0.00 177.10 175.01 1kgl s TYR 60 N 1.87 3.34 -0.22 2.20 5.04 -0.19 -4.97 117.35 124.43 1kgl s TYR 60 Ca 0.21 -1.65 -0.07 0.00 -2.44 0.00 0.00 57.07 53.12 1kgl s TYR 60 Cb -0.15 -2.65 -0.03 0.00 0.35 0.00 0.00 41.96 39.47 1kgl s TYR 60 CO 0.09 -0.82 0.07 0.42 -1.34 0.00 0.00 175.55 173.97 1kgl s ILE 61 N 1.36 4.52 -0.34 3.14 1.09 -1.26 -0.56 121.20 129.14 1kgl s ILE 61 Ca 0.01 -0.11 -0.07 0.00 -1.10 0.00 0.00 60.65 59.37 1kgl s ILE 61 Cb -0.21 -3.08 0.04 0.00 -1.06 0.00 0.00 42.46 38.15 1kgl s ILE 61 CO 0.01 0.39 0.12 -0.04 -0.10 0.00 0.00 174.94 175.33 1kgl s MET 62 N 1.05 2.69 -0.26 2.79 -1.94 0.13 -4.98 119.30 118.79 1kgl s MET 62 Ca 0.04 -1.14 -0.07 0.00 -1.71 0.00 0.00 55.69 52.81 1kgl s MET 62 Cb -0.14 -3.51 -0.01 0.00 2.01 0.00 0.00 34.83 33.17 1kgl s MET 62 CO 0.03 -0.66 0.06 0.34 -0.01 0.00 0.00 175.02 174.78 1kgl s ASP 63 N 1.44 5.03 0.05 3.03 2.15 -1.26 -0.92 116.67 126.19 1kgl s ASP 63 Ca -0.01 -0.40 -0.21 0.00 0.43 0.00 0.00 52.55 52.36 1kgl s ASP 63 Cb -0.19 -1.89 0.05 0.00 -0.30 0.00 0.00 42.92 40.58 1kgl s ASP 63 CO 0.04 -0.09 0.48 0.72 -0.17 0.00 0.00 175.17 176.15 1kgl s PHE 64 N 1.56 -0.37 -0.17 -5.34 -0.12 -0.51 -5.03 117.98 108.00 1kgl s PHE 64 Ca 0.05 0.36 -0.14 0.00 -0.05 0.00 0.00 56.93 57.15 1kgl s PHE 64 Cb -0.16 0.31 -0.05 0.00 -0.63 0.00 0.00 43.02 42.49 1kgl s PHE 64 CO 0.02 -0.63 0.29 -0.65 -0.05 0.00 0.00 175.22 174.20 1kgl s GLN 65 N -2.57 4.24 0.09 1.99 -0.21 -1.26 -0.45 119.66 121.48 1kgl s GLN 65 Ca -0.05 0.07 -0.31 0.00 0.02 0.00 0.00 55.36 55.10 1kgl s GLN 65 Cb -0.01 -3.44 -0.07 0.00 1.00 0.00 0.00 33.01 30.49 1kgl s GLN 65 CO -0.03 0.20 1.42 0.08 -2.12 0.00 0.00 175.29 174.84 1kgl s VAL 66 N 0.59 3.36 0.00 1.09 1.01 0.51 -1.97 120.40 124.99 1kgl s VAL 66 Ca 0.16 0.92 0.00 0.00 0.00 0.00 0.00 61.98 63.06 1kgl s VAL 66 Cb -0.13 -3.59 0.00 0.00 0.00 0.00 0.00 36.38 32.66 1kgl s VAL 66 CO 0.04 0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.80 1kgl n GLY 67 N 3.58 3.23 3.75 4.51 0.00 0.41 -4.88 105.19 115.79 1kgl n GLY 67 Ca 0.12 -0.95 -0.40 0.00 0.00 0.00 0.00 46.02 44.79 1kgl n GLY 67 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kgl s LYS 68 N 0.00 4.54 -0.55 1.61 2.47 -0.83 -4.84 119.74 122.14 1kgl s LYS 68 Ca 0.00 1.14 -0.25 0.00 -1.56 0.00 0.00 55.97 55.30 1kgl s LYS 68 Cb 0.00 -3.34 0.04 0.00 -1.46 0.00 0.00 37.83 33.07 1kgl s LYS 68 CO 0.00 0.34 0.98 -2.00 0.16 0.00 0.00 175.35 174.83 1kgl s GLU 69 N -0.31 3.36 0.22 4.03 2.12 -1.26 -4.16 118.70 122.71 1kgl s GLU 69 Ca 0.39 -0.18 0.09 0.00 0.36 0.00 0.00 54.97 55.63 1kgl s GLU 69 Cb -0.22 -4.05 -0.04 0.00 0.26 0.00 0.00 34.13 30.09 1kgl s GLU 69 CO 0.25 -1.51 -0.05 -0.59 -0.54 0.00 0.00 175.26 172.82 1kgl s PHE 70 N 4.10 2.68 -0.65 5.30 -0.71 -0.27 -4.82 117.98 123.61 1kgl s PHE 70 Ca 0.32 -0.21 -0.27 0.00 -1.04 0.00 0.00 56.93 55.73 1kgl s PHE 70 Cb -0.12 -1.25 0.01 0.00 -1.21 0.00 0.00 43.02 40.46 1kgl s PHE 70 CO 0.20 0.57 1.47 -1.83 -1.34 0.00 0.00 175.22 174.29 1kgl s GLU 71 N -3.25 3.08 -0.46 1.99 -1.05 -1.26 -0.96 118.70 116.80 1kgl s GLU 71 Ca 0.28 0.20 -0.13 0.00 -0.15 0.00 0.00 54.97 55.17 1kgl s GLU 71 Cb -0.08 -4.22 0.08 0.00 -0.44 0.00 0.00 34.13 29.48 1kgl s GLU 71 CO 0.18 -2.24 0.35 -2.00 0.95 0.00 0.00 175.26 172.51 1kgl s GLU 72 N 6.01 2.84 -0.38 -4.83 2.56 -0.11 -4.96 118.70 119.83 1kgl s GLU 72 Ca 0.49 -1.42 -0.28 0.00 0.00 0.00 0.00 54.97 53.76 1kgl s GLU 72 Cb -0.10 -4.02 0.02 0.00 2.00 0.00 0.00 34.13 32.03 1kgl s GLU 72 CO 0.20 -1.02 1.02 0.34 -0.56 0.00 0.00 175.26 175.24 1kgl s ASP 73 N 2.49 6.75 -1.52 -1.70 2.15 -1.26 -0.59 116.67 123.00 1kgl s ASP 73 Ca 0.04 0.70 -0.12 0.00 0.43 0.00 0.00 52.55 53.60 1kgl s ASP 73 Cb -0.24 -2.51 -0.00 0.00 -0.30 0.00 0.00 42.92 39.87 1kgl s ASP 73 CO 0.05 -0.96 2.49 0.18 -0.17 0.00 0.00 175.17 176.76 1kgl n LEU 74 N 7.06 7.57 -4.65 -1.34 4.32 -0.65 -4.93 117.00 124.38 1kgl n LEU 74 Ca 0.10 -4.24 -0.43 0.00 -0.02 0.00 0.00 56.01 51.42 1kgl n LEU 74 Cb 0.48 -1.62 -0.02 0.00 -1.62 0.00 0.00 43.42 40.64 1kgl n LEU 74 CO 0.62 1.48 1.10 -0.89 -1.22 0.00 0.00 177.39 178.47 1kgl s THR 75 N 2.71 4.23 0.00 -5.08 2.01 -1.26 -1.11 115.64 117.14 1kgl s THR 75 Ca 0.55 1.44 0.00 0.00 0.31 0.00 0.00 61.69 64.00 1kgl s THR 75 Cb 0.15 -4.08 0.00 0.00 0.01 0.00 0.00 72.50 68.58 1kgl s THR 75 CO -0.08 -0.30 0.00 0.61 -0.69 0.00 0.00 174.62 174.17 1kgl n GLY 76 N 3.93 3.11 0.03 4.40 0.00 -1.26 -4.92 105.19 110.48 1kgl n GLY 76 Ca 0.14 -0.85 -0.01 0.00 0.00 0.00 0.00 46.02 45.31 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 -3.44 117.51 113.62 1kgl h ILE 77 Ca 0.00 -0.12 0.00 0.00 1.00 0.00 0.00 64.86 65.74 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 -2.52 0.18 -3.90 1.72 3.85 -1.13 -4.92 116.55 109.84 1kgl n ASP 78 Ca -0.01 -0.53 -0.27 0.00 -0.71 0.00 0.00 54.79 53.27 1kgl n ASP 78 Cb 0.03 0.28 0.01 0.00 -1.35 0.00 0.00 41.12 40.09 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 -0.28 -2.51 -4.63 -1.12 2.03 -0.27 -5.02 116.55 104.75 1kgl n ASP 79 Ca 0.00 -0.87 -0.34 0.00 0.52 0.00 0.00 54.79 54.10 1kgl n ASP 79 Cb 0.05 -3.61 -0.10 0.00 -0.72 0.00 0.00 41.12 36.74 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 -6.45 2.96 -0.33 -0.67 0.52 -1.26 -4.84 118.95 108.88 1kgl s ARG 80 Ca 0.33 -0.47 -0.28 0.00 -0.52 0.00 0.00 55.73 54.79 1kgl s ARG 80 Cb -0.17 -2.73 0.01 0.00 0.52 0.00 0.00 34.95 32.59 1kgl s ARG 80 CO 0.85 0.65 1.01 0.15 0.02 0.00 0.00 175.30 177.98 1kgl s LYS 81 N -0.75 4.01 -0.04 3.54 1.02 -1.26 -1.63 119.74 124.63 1kgl s LYS 81 Ca 0.11 0.92 0.00 0.00 0.02 0.00 0.00 55.97 57.03 1kgl s LYS 81 Cb -0.11 -3.75 -0.03 0.00 -0.52 0.00 0.00 37.83 33.41 1kgl s LYS 81 CO 0.02 -0.88 -0.02 0.00 -0.92 0.00 0.00 175.35 173.54 1kgl s MET 83 N -1.14 3.39 -0.25 0.00 -1.94 -0.15 -0.93 119.30 118.27 1kgl s MET 83 Ca 0.16 -0.85 -0.11 0.00 -1.71 0.00 0.00 55.69 53.18 1kgl s MET 83 Cb -0.11 -4.76 -0.05 0.00 2.01 0.00 0.00 34.83 31.92 1kgl s MET 83 CO 0.05 -2.09 0.18 0.99 -0.01 0.00 0.00 175.02 174.13 1kgl s THR 84 N 4.89 5.34 -0.20 2.05 2.01 -0.13 -1.37 115.64 128.22 1kgl s THR 84 Ca 0.38 0.19 -0.03 0.00 0.31 0.00 0.00 61.69 62.54 1kgl s THR 84 Cb -0.05 -3.52 -0.01 0.00 0.01 0.00 0.00 72.50 68.93 1kgl s THR 84 CO 0.01 0.31 -0.07 -0.89 -0.69 0.00 0.00 174.62 173.30 1kgl s THR 85 N 1.27 3.27 -0.15 -0.82 2.01 -0.59 -1.11 115.64 119.53 1kgl s THR 85 Ca 0.08 -0.54 -0.04 0.00 0.31 0.00 0.00 61.69 61.50 1kgl s THR 85 Cb -0.14 -2.46 -0.03 0.00 0.01 0.00 0.00 72.50 69.87 1kgl s THR 85 CO 0.06 0.45 0.01 -0.69 -0.69 0.00 0.00 174.62 173.76 1kgl s VAL 86 N 1.24 4.31 0.06 3.82 1.01 -1.26 -1.53 120.40 128.05 1kgl s VAL 86 Ca 0.03 -0.22 0.07 0.00 0.00 0.00 0.00 61.98 61.86 1kgl s VAL 86 Cb -0.14 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.32 1kgl s VAL 86 CO -0.02 0.51 -0.18 -0.44 0.00 0.00 0.00 175.10 174.97 1kgl s SER 87 N 0.02 2.20 -0.31 3.32 0.01 0.49 -0.45 113.70 118.97 1kgl s SER 87 Ca 0.03 -0.55 -0.23 0.00 1.31 0.00 0.00 55.95 56.51 1kgl s SER 87 Cb -0.13 -0.15 -0.00 0.00 0.21 0.00 0.00 66.02 65.95 1kgl s SER 87 CO 0.02 0.08 0.76 0.26 0.41 0.00 0.00 173.24 174.77 1kgl s TRP 88 N -0.94 3.19 -0.93 2.43 0.23 -1.26 -0.92 118.94 120.74 1kgl s TRP 88 Ca 0.05 0.74 -0.00 0.00 -2.03 0.00 0.00 56.10 54.86 1kgl s TRP 88 Cb -0.09 -3.19 0.32 0.00 0.03 0.00 0.00 33.47 30.53 1kgl s TRP 88 CO 0.02 -0.57 1.52 -3.47 0.96 0.00 0.00 176.95 175.42 1kgl n ASP 89 N 6.16 6.39 0.00 2.95 2.03 0.14 -5.00 116.55 129.23 1kgl n ASP 89 Ca 0.03 -3.61 0.00 0.00 0.52 0.00 0.00 54.79 51.72 1kgl n ASP 89 Cb 0.48 -1.05 0.00 0.00 -0.72 0.00 0.00 41.12 39.84 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 0.26 0.50 0.13 0.27 0.00 -1.26 -1.89 105.19 103.20 1kgl n GLY 90 Ca 0.38 0.58 -0.08 0.00 0.00 0.00 0.00 46.02 46.90 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 0.26 -3.62 1.61 3.45 -1.97 -2.83 116.42 113.32 1kgl h ASP 91 Ca 0.00 -0.20 -0.62 0.00 0.43 0.00 0.00 57.03 56.64 1kgl h ASP 91 Cb 0.00 -0.08 -0.13 0.00 -0.56 0.00 0.00 39.33 38.56 1kgl h ASP 91 CO 0.00 0.99 -0.20 -0.54 -1.57 0.00 0.00 179.24 177.92 1kgl s LYS 92 N -3.28 4.07 -0.42 3.56 1.02 -0.79 -4.22 119.74 119.68 1kgl s LYS 92 Ca -0.03 0.13 -0.21 0.00 0.02 0.00 0.00 55.97 55.87 1kgl s LYS 92 Cb 0.10 -3.62 0.02 0.00 -0.52 0.00 0.00 37.83 33.81 1kgl s LYS 92 CO 0.82 -0.21 0.66 -1.17 -0.92 0.00 0.00 175.35 174.54 1kgl s LEU 93 N 1.86 4.40 -0.17 3.17 2.96 0.12 -0.68 118.68 130.33 1kgl s LEU 93 Ca 0.17 -0.18 -0.01 0.00 -0.22 0.00 0.00 54.13 53.89 1kgl s LEU 93 Cb -0.15 -2.78 -0.00 0.00 0.50 0.00 0.00 46.19 43.75 1kgl s LEU 93 CO 0.09 -0.75 -0.13 -1.10 -1.32 0.00 0.00 176.35 173.14 1kgl s GLN 94 N 2.87 3.25 -0.04 1.98 -0.21 -0.10 -1.51 119.66 125.90 1kgl s GLN 94 Ca 0.24 -0.72 0.06 0.00 0.02 0.00 0.00 55.36 54.96 1kgl s GLN 94 Cb -0.14 -2.72 -0.01 0.00 1.00 0.00 0.00 33.01 31.14 1kgl s GLN 94 CO 0.19 -0.05 -0.22 0.00 -2.12 0.00 0.00 175.29 173.09 1kgl s VAL 96 N -0.21 3.32 -0.48 0.00 0.11 -0.59 -1.82 120.40 120.75 1kgl s VAL 96 Ca -0.00 -0.55 -0.12 0.00 -2.93 0.00 0.00 61.98 58.38 1kgl s VAL 96 Cb -0.12 -2.43 0.11 0.00 -1.53 0.00 0.00 36.38 32.41 1kgl s VAL 96 CO 0.02 0.50 0.37 -1.10 -3.33 0.00 0.00 175.10 171.56 1kgl s GLN 97 N 0.55 2.69 -0.34 1.54 -0.21 -0.10 -1.54 119.66 122.24 1kgl s GLN 97 Ca -0.06 -1.64 -0.25 0.00 0.02 0.00 0.00 55.36 53.44 1kgl s GLN 97 Cb -0.15 -4.01 0.01 0.00 1.00 0.00 0.00 33.01 29.86 1kgl s GLN 97 CO 0.03 -1.16 0.85 0.15 -2.12 0.00 0.00 175.29 173.05 1kgl s LYS 98 N 1.47 3.88 0.00 2.91 1.02 -0.47 -4.60 119.74 123.95 1kgl s LYS 98 Ca 0.04 0.56 0.00 0.00 0.02 0.00 0.00 55.97 56.59 1kgl s LYS 98 Cb -0.26 -3.77 0.00 0.00 -0.52 0.00 0.00 37.83 33.28 1kgl s LYS 98 CO 0.02 -0.82 0.00 0.41 -0.92 0.00 0.00 175.35 174.04 1kgl n GLY 99 N 4.30 0.02 0.17 -3.33 0.00 -1.26 -0.98 105.19 104.11 1kgl n GLY 99 Ca 0.05 0.55 0.09 0.00 0.00 0.00 0.00 46.02 46.71 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 0.00 -6.20 1.61 5.08 -1.89 -3.48 114.58 109.69 1kgl h GLU 100 Ca 0.00 0.00 -0.67 0.00 -1.00 0.00 0.00 59.36 57.69 1kgl h GLU 100 Cb 0.00 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 29.10 1kgl h GLU 100 CO 0.00 0.13 -0.66 0.15 -1.00 0.00 0.00 179.01 177.62 1kgl s LYS 101 N -3.17 2.70 -0.34 2.33 -0.14 -1.26 -5.08 119.74 114.77 1kgl s LYS 101 Ca 0.04 -0.66 -0.29 0.00 -1.36 0.00 0.00 55.97 53.71 1kgl s LYS 101 Cb 0.07 -2.61 0.02 0.00 -1.68 0.00 0.00 37.83 33.63 1kgl s LYS 101 CO 0.73 0.61 1.06 -1.21 -0.76 0.00 0.00 175.35 175.78 1kgl s GLU 102 N -1.54 4.01 -0.80 1.68 0.41 -1.26 -3.51 118.70 117.69 1kgl s GLU 102 Ca 0.19 0.96 -0.03 0.00 -0.41 0.00 0.00 54.97 55.69 1kgl s GLU 102 Cb -0.11 -3.76 0.00 0.00 -1.78 0.00 0.00 34.13 28.48 1kgl s GLU 102 CO 0.10 -0.95 0.68 0.41 -0.49 0.00 0.00 175.26 175.01 1kgl n GLY 103 N 4.03 -0.03 3.67 -1.39 0.00 -1.26 -2.24 105.19 107.98 1kgl n GLY 103 Ca 0.11 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 1kgl n GLY 103 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1kgl s ARG 104 N -5.29 4.31 0.00 1.61 3.52 -1.23 -4.28 118.95 117.58 1kgl s ARG 104 Ca 0.17 0.97 0.00 0.00 -0.13 0.00 0.00 55.73 56.73 1kgl s ARG 104 Cb -0.07 -3.56 0.00 0.00 -1.56 0.00 0.00 34.95 29.76 1kgl s ARG 104 CO 0.46 -0.28 0.00 0.41 -0.81 0.00 0.00 175.30 175.08 1kgl n GLY 105 N 3.45 -1.20 3.43 8.12 0.00 -0.94 -0.93 105.19 117.13 1kgl n GLY 105 Ca 0.03 -0.84 -0.15 0.00 0.00 0.00 0.00 46.02 45.06 1kgl n GLY 105 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1kgl s TRP 106 N -3.00 -0.51 -0.09 1.61 1.48 -0.75 -0.56 118.94 117.12 1kgl s TRP 106 Ca 0.00 0.69 0.01 0.00 -1.06 0.00 0.00 56.10 55.74 1kgl s TRP 106 Cb 0.00 0.38 0.02 0.00 -1.16 0.00 0.00 33.47 32.71 1kgl s TRP 106 CO 0.00 -0.64 -0.10 0.99 -4.06 0.00 0.00 176.95 173.14 1kgl s THR 107 N -2.05 1.07 -0.02 0.66 2.01 -0.08 -0.38 115.64 116.84 1kgl s THR 107 Ca -0.07 -0.38 0.05 0.00 0.31 0.00 0.00 61.69 61.60 1kgl s THR 107 Cb -0.01 -1.03 -0.01 0.00 0.01 0.00 0.00 72.50 71.46 1kgl s THR 107 CO 0.02 0.36 -0.17 0.00 -0.69 0.00 0.00 174.62 174.13 1kgl s GLN 108 N 1.16 1.50 0.09 4.92 -2.07 -0.57 -0.72 119.66 123.97 1kgl s GLN 108 Ca -0.05 -0.61 -0.11 0.00 -1.82 0.00 0.00 55.36 52.77 1kgl s GLN 108 Cb -0.14 -1.40 0.01 0.00 -1.09 0.00 0.00 33.01 30.38 1kgl s GLN 108 CO -0.02 0.33 0.24 1.67 -1.32 0.00 0.00 175.29 176.19 1kgl s TRP 109 N -0.27 0.06 -0.23 9.60 -2.14 -0.63 -0.70 118.94 124.62 1kgl s TRP 109 Ca 0.04 -0.45 -0.12 0.00 2.66 0.00 0.00 56.10 58.23 1kgl s TRP 109 Cb -0.08 0.02 -0.05 0.00 -3.10 0.00 0.00 33.47 30.26 1kgl s TRP 109 CO 0.00 -0.58 0.23 0.42 -2.66 0.00 0.00 176.95 174.36 1kgl s ILE 110 N -3.78 5.32 -0.49 0.66 1.01 -1.26 -0.52 121.20 122.13 1kgl s ILE 110 Ca 0.04 0.33 -0.04 0.00 0.00 0.00 0.00 60.65 60.98 1kgl s ILE 110 Cb 0.04 -3.56 0.13 0.00 0.01 0.00 0.00 42.46 39.07 1kgl s ILE 110 CO -0.11 0.32 0.31 -1.61 0.00 0.00 0.00 174.94 173.85 1kgl s GLU 111 N 1.10 2.28 5.95 2.79 2.02 0.52 -4.96 118.70 128.38 1kgl s GLU 111 Ca 0.11 -2.03 0.00 0.00 0.02 0.00 0.00 54.97 53.07 1kgl s GLU 111 Cb -0.14 -3.71 0.00 0.00 0.10 0.00 0.00 34.13 30.39 1kgl s GLU 111 CO 0.05 -1.13 0.00 0.41 0.02 0.00 0.00 175.26 174.61 1kgl n GLY 112 N 4.32 1.56 1.63 -1.39 0.00 -1.26 -1.45 105.19 108.60 1kgl n GLY 112 Ca -0.00 -0.06 0.09 0.00 0.00 0.00 0.00 46.02 46.05 1kgl n GLY 112 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1kgl n ASP 113 N 10.53 4.90 -4.30 1.61 5.68 -1.26 -5.00 116.55 128.71 1kgl n ASP 113 Ca 0.00 -2.51 -0.35 0.00 -0.50 0.00 0.00 54.79 51.43 1kgl n ASP 113 Cb 0.00 -0.59 -0.14 0.00 -1.14 0.00 0.00 41.12 39.24 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 -1.96 3.34 -0.30 0.11 2.02 -0.53 -0.52 118.70 120.85 1kgl s GLU 114 Ca 0.52 -0.65 -0.29 0.00 0.02 0.00 0.00 54.97 54.57 1kgl s GLU 114 Cb 0.34 -2.92 0.02 0.00 0.10 0.00 0.00 34.13 31.67 1kgl s GLU 114 CO 0.24 -0.15 1.07 -1.17 0.02 0.00 0.00 175.26 175.27 1kgl s LEU 115 N 1.32 3.96 -0.28 1.80 2.96 0.99 -0.36 118.68 129.07 1kgl s LEU 115 Ca 0.04 1.11 -0.08 0.00 -0.22 0.00 0.00 54.13 54.98 1kgl s LEU 115 Cb -0.14 -3.54 -0.02 0.00 0.50 0.00 0.00 46.19 42.99 1kgl s LEU 115 CO -0.03 -0.85 0.10 -1.00 -1.32 0.00 0.00 176.35 173.25 1kgl s HIS 116 N 3.58 3.13 -0.16 5.38 3.76 0.32 -0.90 115.29 130.40 1kgl s HIS 116 Ca 0.45 -0.55 -0.01 0.00 -0.15 0.00 0.00 55.06 54.81 1kgl s HIS 116 Cb -0.13 -2.29 -0.01 0.00 1.11 0.00 0.00 32.58 31.27 1kgl s HIS 116 CO 0.14 -0.42 -0.11 -1.17 -0.85 0.00 0.00 174.74 172.32 1kgl s LEU 117 N 1.60 2.72 -0.22 0.89 2.96 0.07 -1.61 118.68 125.10 1kgl s LEU 117 Ca 0.05 -0.36 -0.06 0.00 -0.22 0.00 0.00 54.13 53.53 1kgl s LEU 117 Cb -0.16 -1.63 -0.03 0.00 0.50 0.00 0.00 46.19 44.87 1kgl s LEU 117 CO 0.05 0.11 0.04 -1.61 -1.32 0.00 0.00 176.35 173.62 1kgl s GLU 118 N 0.69 3.70 -0.15 1.98 2.02 0.10 -0.84 118.70 126.19 1kgl s GLU 118 Ca -0.06 -0.47 -0.01 0.00 0.02 0.00 0.00 54.97 54.45 1kgl s GLU 118 Cb -0.15 -3.21 -0.01 0.00 0.10 0.00 0.00 34.13 30.85 1kgl s GLU 118 CO 0.02 -0.03 -0.11 -1.64 0.02 0.00 0.00 175.26 173.52 1kgl s MET 119 N 1.16 3.41 -0.07 1.61 -1.94 -0.02 -0.91 119.30 122.55 1kgl s MET 119 Ca 0.04 -0.66 0.03 0.00 -1.71 0.00 0.00 55.69 53.39 1kgl s MET 119 Cb -0.14 -2.73 -0.02 0.00 2.01 0.00 0.00 34.83 33.95 1kgl s MET 119 CO 0.03 0.14 -0.16 1.03 -0.01 0.00 0.00 175.02 176.05 1kgl s ARG 120 N 0.55 2.71 -0.17 2.03 0.52 0.28 -0.68 118.95 124.19 1kgl s ARG 120 Ca -0.07 -0.73 -0.06 0.00 -0.52 0.00 0.00 55.73 54.35 1kgl s ARG 120 Cb -0.15 -2.40 0.08 0.00 0.52 0.00 0.00 34.95 33.00 1kgl s ARG 120 CO 0.03 0.49 0.35 0.00 0.02 0.00 0.00 175.30 176.20 1kgl s ALA 121 N -0.40 -0.89 -1.35 2.13 0.00 -0.89 -2.23 121.76 118.14 1kgl s ALA 121 Ca 0.04 1.25 -0.04 0.00 0.00 0.00 0.00 51.96 53.21 1kgl s ALA 121 Cb -0.12 -1.19 0.02 0.00 0.00 0.00 0.00 23.12 21.83 1kgl s ALA 121 CO 0.02 -0.71 0.85 0.39 0.00 0.00 0.00 175.76 176.31 1kgl n GLU 122 N 5.37 -5.57 0.00 0.00 -0.58 -0.95 -2.10 120.64 116.82 1kgl n GLU 122 Ca -0.07 0.67 0.00 0.00 -0.42 0.00 0.00 57.16 57.33 1kgl n GLU 122 Cb 0.50 -5.41 0.00 0.00 -0.57 0.00 0.00 31.44 25.96 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 -1.58 1.44 3.66 0.62 0.00 -1.09 -4.99 105.19 103.24 1kgl n GLY 123 Ca -0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.40 1kgl n GLY 123 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kgl s VAL 124 N 0.00 3.88 -0.32 1.61 1.01 -0.89 -4.98 120.40 120.72 1kgl s VAL 124 Ca 0.00 1.06 -0.11 0.00 0.00 0.00 0.00 61.98 62.94 1kgl s VAL 124 Cb 0.00 -3.69 -0.01 0.00 0.00 0.00 0.00 36.38 32.68 1kgl s VAL 124 CO 0.00 -0.10 0.18 -0.89 0.00 0.00 0.00 175.10 174.29 1kgl s THR 125 N 3.83 4.84 -0.07 3.92 2.01 -1.26 -2.09 115.64 126.81 1kgl s THR 125 Ca 0.65 -0.32 -0.21 0.00 0.31 0.00 0.00 61.69 62.13 1kgl s THR 125 Cb -0.28 -3.45 -0.04 0.00 0.01 0.00 0.00 72.50 68.73 1kgl s THR 125 CO 0.23 0.06 0.60 0.00 -0.69 0.00 0.00 174.62 174.83 1kgl s LYS 127 N 0.49 3.29 -0.06 0.00 1.02 -0.02 -0.84 119.74 123.63 1kgl s LYS 127 Ca 0.32 -0.67 0.04 0.00 0.02 0.00 0.00 55.97 55.68 1kgl s LYS 127 Cb -0.17 -2.96 -0.00 0.00 -0.52 0.00 0.00 37.83 34.18 1kgl s LYS 127 CO 0.15 -0.21 -0.18 -0.65 -0.92 0.00 0.00 175.35 173.54 1kgl s GLN 128 N 1.45 2.03 -0.11 1.68 -0.21 -0.02 -1.06 119.66 123.41 1kgl s GLN 128 Ca 0.05 -0.65 0.02 0.00 0.02 0.00 0.00 55.36 54.81 1kgl s GLN 128 Cb -0.14 -1.70 -0.01 0.00 1.00 0.00 0.00 33.01 32.16 1kgl s GLN 128 CO -0.05 0.22 -0.19 0.08 -2.12 0.00 0.00 175.29 173.23 1kgl s VAL 129 N 0.16 2.52 -0.06 1.09 1.01 -0.85 -0.75 120.40 123.51 1kgl s VAL 129 Ca -0.08 -0.86 0.01 0.00 0.00 0.00 0.00 61.98 61.06 1kgl s VAL 129 Cb -0.13 -2.01 0.02 0.00 0.00 0.00 0.00 36.38 34.26 1kgl s VAL 129 CO 0.04 0.55 -0.08 -0.36 0.00 0.00 0.00 175.10 175.24 1kgl s PHE 130 N 0.30 1.12 -0.16 5.22 0.40 -0.08 -0.22 117.98 124.56 1kgl s PHE 130 Ca -0.14 -0.40 -0.10 0.00 -0.60 0.00 0.00 56.93 55.69 1kgl s PHE 130 Cb -0.17 -0.90 -0.05 0.00 0.51 0.00 0.00 43.02 42.41 1kgl s PHE 130 CO 0.07 -0.27 0.18 0.21 0.70 0.00 0.00 175.22 176.11 1kgl s LYS 131 N 0.96 3.95 -0.04 0.44 2.20 0.74 -0.01 119.74 127.99 1kgl s LYS 131 Ca -0.10 -0.10 -0.30 0.00 -0.36 0.00 0.00 55.97 55.11 1kgl s LYS 131 Cb -0.15 -3.34 -0.05 0.00 -1.51 0.00 0.00 37.83 32.78 1kgl s LYS 131 CO 0.00 0.46 1.50 0.21 -0.36 0.00 0.00 175.35 177.17 1kgl s LYS 132 N -0.14 4.23 0.00 4.03 2.20 0.32 -0.86 119.74 129.51 1kgl s LYS 132 Ca 0.13 2.05 0.00 0.00 -0.36 0.00 0.00 55.97 57.78 1kgl s LYS 132 Cb -0.12 -3.75 0.00 0.00 -1.51 0.00 0.00 37.83 32.45 1kgl s LYS 132 CO 0.02 -0.71 0.00 1.33 -0.36 0.00 0.00 175.35 175.63 1kgl n VAL 133 N 5.07 0.00 -1.26 4.02 0.24 -0.18 -4.97 118.33 121.24 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 -0.55 0.00 0.00 -1.47 0.00 0.00 33.84 32.25 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26