#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kgl s PRO 1 N 0.00 4.20 0.44 0.03 0.04 -1.19 -3.11 135.00 135.41 1kgl s PRO 1 Ca 0.00 2.06 -0.22 0.00 0.04 0.00 0.00 61.00 62.88 1kgl s PRO 1 Cb 0.00 -3.89 -0.09 0.00 0.04 0.00 0.00 34.50 30.56 1kgl s PRO 1 CO 0.00 -0.79 1.01 0.14 0.04 0.00 0.00 177.00 177.41 1kgl s VAL 2 N 3.72 3.94 -0.52 -0.36 -7.23 -1.26 -5.03 120.40 113.67 1kgl s VAL 2 Ca 0.69 1.31 -0.21 0.00 -1.81 0.00 0.00 61.98 61.95 1kgl s VAL 2 Cb -0.31 -3.59 0.05 0.00 0.56 0.00 0.00 36.38 33.09 1kgl s VAL 2 CO 0.26 -0.16 0.76 -0.62 -0.31 0.00 0.00 175.10 175.03 1kgl s ASP 3 N -1.89 6.29 0.00 4.85 -1.08 -1.26 -4.95 116.67 118.63 1kgl s ASP 3 Ca 0.62 -0.60 0.18 0.00 -0.52 0.00 0.00 52.55 52.24 1kgl s ASP 3 Cb -0.16 -2.36 1.01 0.00 -1.46 0.00 0.00 42.92 39.95 1kgl s ASP 3 CO 0.21 -1.02 1.66 0.49 0.52 0.00 0.00 175.17 177.02 1kgl n PHE 4 N 6.73 0.03 -1.56 -5.34 3.72 -1.26 -4.96 117.46 114.83 1kgl n PHE 4 Ca -0.02 -0.01 -0.44 0.00 -0.05 0.00 0.00 57.45 56.93 1kgl n PHE 4 Cb 0.47 0.00 -0.04 0.00 -0.94 0.00 0.00 39.48 38.97 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 -0.63 2.86 0.00 4.37 3.02 -1.26 -4.50 115.26 119.12 1kgl n ASN 5 Ca 0.14 0.15 0.00 0.00 -0.03 0.00 0.00 54.58 54.83 1kgl n ASN 5 Cb 0.10 -1.49 0.00 0.00 -0.61 0.00 0.00 39.78 37.77 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 5.98 -0.59 3.33 7.41 0.00 -0.66 -5.02 105.19 115.65 1kgl n GLY 6 Ca 0.34 -1.34 -0.36 0.00 0.00 0.00 0.00 46.02 44.66 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 3.02 -0.19 1.61 6.14 0.03 -1.09 117.35 124.91 1kgl s TYR 7 Ca 0.00 -0.89 0.01 0.00 0.64 0.00 0.00 57.07 56.83 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 -0.53 -0.17 -1.58 0.64 0.00 0.00 175.55 173.91 1kgl s TRP 8 N 1.50 2.85 0.17 4.97 0.52 0.77 -1.00 118.94 128.72 1kgl s TRP 8 Ca 0.05 -1.65 -0.16 0.00 0.02 0.00 0.00 56.10 54.36 1kgl s TRP 8 Cb -0.15 -1.94 -0.07 0.00 -1.15 0.00 0.00 33.47 30.15 1kgl s TRP 8 CO -0.01 -0.79 0.61 -1.59 0.02 0.00 0.00 176.95 175.18 1kgl s LYS 9 N 1.29 4.06 -0.02 4.98 -2.85 0.16 -0.54 119.74 126.82 1kgl s LYS 9 Ca 0.04 0.61 -0.30 0.00 -1.00 0.00 0.00 55.97 55.32 1kgl s LYS 9 Cb -0.14 -2.91 -0.05 0.00 -2.06 0.00 0.00 37.83 32.68 1kgl s LYS 9 CO -0.11 0.45 1.36 1.41 0.10 0.00 0.00 175.35 178.55 1kgl s MET 10 N -1.98 4.29 -0.18 1.78 -2.45 -1.12 -0.15 119.30 119.49 1kgl s MET 10 Ca 0.40 1.89 -0.21 0.00 -1.25 0.00 0.00 55.69 56.52 1kgl s MET 10 Cb -0.15 -3.60 -0.22 0.00 1.25 0.00 0.00 34.83 32.11 1kgl s MET 10 CO 0.20 -0.57 0.34 -0.07 1.05 0.00 0.00 175.02 175.97 1kgl h LEU 11 N 8.47 0.08 -7.18 4.11 3.38 -1.00 -3.47 115.31 119.70 1kgl h LEU 11 Ca -0.36 -0.65 -0.03 0.00 0.09 0.00 0.00 57.88 56.92 1kgl h LEU 11 Cb 1.17 -0.03 -0.12 0.00 0.09 0.00 0.00 40.66 41.77 1kgl h LEU 11 CO 0.90 1.47 0.09 -0.44 0.09 0.00 0.00 178.44 180.55 1kgl s SER 12 N -6.81 -0.42 -0.07 -0.43 0.01 -1.10 -5.01 113.70 99.87 1kgl s SER 12 Ca -0.26 -0.14 -0.03 0.00 1.31 0.00 0.00 55.95 56.83 1kgl s SER 12 Cb 0.05 0.55 0.04 0.00 0.21 0.00 0.00 66.02 66.86 1kgl s SER 12 CO 0.64 -0.92 0.13 0.21 0.41 0.00 0.00 173.24 173.71 1kgl s ASN 13 N -2.77 0.43 -0.10 2.44 2.47 -1.26 -1.42 114.94 114.72 1kgl s ASN 13 Ca 0.02 0.26 0.01 0.00 0.42 0.00 0.00 52.86 53.58 1kgl s ASN 13 Cb 0.00 0.16 0.02 0.00 -1.45 0.00 0.00 41.25 39.98 1kgl s ASN 13 CO -0.12 -0.20 -0.14 -0.70 -3.72 0.00 0.00 177.10 172.22 1kgl s GLU 14 N 1.77 2.03 -1.03 0.43 2.12 0.40 -4.84 118.70 119.58 1kgl s GLU 14 Ca -0.02 -0.49 -0.04 0.00 0.36 0.00 0.00 54.97 54.77 1kgl s GLU 14 Cb -0.12 -1.77 0.00 0.00 0.26 0.00 0.00 34.13 32.50 1kgl s GLU 14 CO -0.05 -0.09 0.59 -1.71 -0.54 0.00 0.00 175.26 173.46 1kgl n ASN 15 N 4.28 -4.89 0.06 -1.70 5.15 -1.26 -0.82 115.26 116.07 1kgl n ASN 15 Ca -0.19 -0.27 -0.20 0.00 -0.60 0.00 0.00 54.58 53.32 1kgl n ASN 15 Cb 0.51 -3.64 -0.14 0.00 -0.53 0.00 0.00 39.78 35.98 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 -1.36 0.66 -0.41 1.20 3.57 -1.90 -2.89 116.94 115.82 1kgl h PHE 16 Ca -0.38 -0.45 -0.03 0.00 3.53 0.00 0.00 57.97 60.64 1kgl h PHE 16 Cb 1.26 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 39.94 1kgl h PHE 16 CO 0.36 1.33 0.14 0.93 -2.23 0.00 0.00 178.31 178.84 1kgl h GLU 17 N -0.19 0.59 -0.30 1.11 5.08 -1.94 -0.46 114.58 118.46 1kgl h GLU 17 Ca -0.15 -0.08 -0.15 0.00 -1.00 0.00 0.00 59.36 57.98 1kgl h GLU 17 Cb 1.68 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 30.82 1kgl h GLU 17 CO 0.17 0.51 -0.39 1.49 -1.00 0.00 0.00 179.01 179.79 1kgl h GLU 18 N 0.59 0.79 -0.51 2.33 4.81 -1.99 -0.95 114.58 119.64 1kgl h GLU 18 Ca 0.14 -0.45 0.09 0.00 -0.13 0.00 0.00 59.36 59.01 1kgl h GLU 18 Cb 0.16 0.03 -0.07 0.00 0.63 0.00 0.00 28.75 29.50 1kgl h GLU 18 CO -0.01 1.08 0.11 -0.92 -0.73 0.00 0.00 179.01 178.54 1kgl h TYR 19 N 0.56 0.17 -0.21 0.92 3.20 -1.33 -0.44 116.97 119.84 1kgl h TYR 19 Ca 0.04 0.03 -0.19 0.00 3.14 0.00 0.00 58.73 61.75 1kgl h TYR 19 Cb 0.98 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.25 1kgl h TYR 19 CO 0.07 -0.00 -0.61 -0.07 -1.64 0.00 0.00 178.16 175.91 1kgl h LEU 20 N 0.25 0.82 -0.58 2.82 3.38 -1.15 -2.64 115.31 118.20 1kgl h LEU 20 Ca 0.26 -0.47 0.07 0.00 0.09 0.00 0.00 57.88 57.83 1kgl h LEU 20 Cb 0.35 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 40.81 1kgl h LEU 20 CO -0.33 1.24 0.27 -0.09 0.09 0.00 0.00 178.44 179.61 1kgl h ARG 21 N 0.54 0.49 0.00 1.13 2.43 -1.14 -2.07 114.38 115.75 1kgl h ARG 21 Ca -0.00 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1kgl h ARG 21 Cb 1.20 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.64 1kgl h ARG 21 CO 0.12 0.32 0.02 0.00 -1.51 0.00 0.00 179.97 178.93 1kgl h ALA 22 N 1.34 1.02 -0.01 2.80 0.00 -1.06 -2.20 119.26 121.16 1kgl h ALA 22 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1kgl h ALA 22 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1kgl h ALA 22 CO -0.22 -0.02 -0.17 1.28 0.00 0.00 0.00 179.25 180.12 1kgl n LEU 23 N -2.87 0.77 -2.55 0.00 4.77 -0.86 -4.65 117.00 111.60 1kgl n LEU 23 Ca -0.03 -0.14 -0.10 0.00 -0.03 0.00 0.00 56.01 55.71 1kgl n LEU 23 Cb 0.08 -0.14 0.05 0.00 -2.33 0.00 0.00 43.42 41.08 1kgl n LEU 23 CO 0.17 0.14 0.05 -0.67 -1.33 0.00 0.00 177.39 175.76 1kgl n ASP 24 N -0.76 -2.89 -4.83 -1.43 2.03 -0.83 -5.01 116.55 102.84 1kgl n ASP 24 Ca 0.14 -0.41 -0.33 0.00 0.52 0.00 0.00 54.79 54.71 1kgl n ASP 24 Cb 0.31 -3.44 -0.06 0.00 -0.72 0.00 0.00 41.12 37.21 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 -3.23 4.97 0.65 5.18 1.01 -0.84 -5.03 120.40 123.10 1kgl s VAL 25 Ca 0.09 -0.37 -0.17 0.00 0.00 0.00 0.00 61.98 61.53 1kgl s VAL 25 Cb -0.01 -3.31 -0.01 0.00 0.00 0.00 0.00 36.38 33.05 1kgl s VAL 25 CO 0.46 0.30 1.18 0.54 0.00 0.00 0.00 175.10 177.59 1kgl s ASN 26 N -1.92 4.91 0.18 3.32 2.20 -1.26 -4.63 114.94 117.75 1kgl s ASN 26 Ca 0.26 2.27 -0.13 0.00 -0.94 0.00 0.00 52.86 54.32 1kgl s ASN 26 Cb -0.12 -2.58 0.09 0.00 -2.00 0.00 0.00 41.25 36.63 1kgl s ASN 26 CO 0.17 -1.78 1.84 0.58 -2.94 0.00 0.00 177.10 174.98 1kgl h VAL 27 N 0.36 1.16 -0.06 3.54 2.07 -1.99 -2.08 116.25 119.25 1kgl h VAL 27 Ca -0.49 -0.31 0.03 0.00 0.82 0.00 0.00 66.70 66.75 1kgl h VAL 27 Cb 1.28 0.32 -0.04 0.00 -1.52 0.00 0.00 31.29 31.33 1kgl h VAL 27 CO 0.53 0.16 -0.14 0.00 0.02 0.00 0.00 177.57 178.14 1kgl h ALA 28 N 1.20 -0.11 -0.80 1.67 0.00 -1.99 -0.99 119.26 118.24 1kgl h ALA 28 Ca 0.21 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1kgl h ALA 28 Cb -0.07 0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 1kgl h ALA 28 CO -0.04 -0.61 0.48 1.25 0.00 0.00 0.00 179.25 180.33 1kgl h LEU 29 N -0.20 0.95 -0.18 0.00 6.46 -1.95 -0.84 115.31 119.55 1kgl h LEU 29 Ca 0.07 -0.06 0.05 0.00 -0.12 0.00 0.00 57.88 57.82 1kgl h LEU 29 Cb 0.30 -0.24 -0.06 0.00 -0.73 0.00 0.00 40.66 39.92 1kgl h LEU 29 CO -0.18 0.73 -0.23 0.03 -0.62 0.00 0.00 178.44 178.17 1kgl h ARG 30 N 1.09 -0.26 -0.49 1.25 3.08 -1.27 0.34 114.38 118.12 1kgl h ARG 30 Ca 0.29 0.02 -0.03 0.00 0.07 0.00 0.00 59.98 60.33 1kgl h ARG 30 Cb -0.05 0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.04 1kgl h ARG 30 CO -0.05 -0.17 0.20 0.87 -1.07 0.00 0.00 179.97 179.74 1kgl h LYS 31 N -0.27 0.73 0.34 0.04 1.79 -1.09 -2.02 116.57 116.09 1kgl h LYS 31 Ca 0.12 -0.13 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 1kgl h LYS 31 Cb 0.45 -0.12 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 1kgl h LYS 31 CO -0.34 0.65 -0.16 0.82 -1.08 0.00 0.00 179.45 179.34 1kgl h ILE 32 N 0.65 0.68 -0.75 1.86 2.04 -1.15 -2.62 117.51 118.22 1kgl h ILE 32 Ca 0.16 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 65.85 1kgl h ILE 32 Cb 0.20 0.78 -0.04 0.00 -0.74 0.00 0.00 36.82 37.02 1kgl h ILE 32 CO -0.01 0.04 0.47 0.00 0.00 0.00 0.00 178.15 178.64 1kgl h ALA 33 N 0.09 1.41 -0.04 1.87 0.00 -0.96 -1.13 119.26 120.50 1kgl h ALA 33 Ca -0.05 -0.07 -0.09 0.00 0.00 0.00 0.00 54.91 54.70 1kgl h ALA 33 Cb 0.41 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1kgl h ALA 33 CO 0.08 0.52 -0.41 -0.97 0.00 0.00 0.00 179.25 178.46 1kgl h ASN 34 N 1.03 0.09 0.70 0.00 -1.24 -1.44 -3.16 115.58 111.55 1kgl h ASN 34 Ca 0.27 -0.04 -0.13 0.00 0.71 0.00 0.00 56.30 57.11 1kgl h ASN 34 Cb -0.07 -0.03 -0.02 0.00 0.73 0.00 0.00 38.32 38.93 1kgl h ASN 34 CO -0.05 0.50 -0.63 -0.07 -1.29 0.00 0.00 177.43 175.88 1kgl h LEU 35 N 0.08 0.00 -9.56 0.34 3.38 -1.12 -3.46 115.31 104.97 1kgl h LEU 35 Ca 0.01 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.45 1kgl h LEU 35 Cb 0.77 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.53 1kgl h LEU 35 CO 0.06 0.63 0.61 -0.76 0.09 0.00 0.00 178.44 179.07 1kgl s LEU 36 N -7.44 4.39 -0.76 1.67 1.43 -0.46 -5.03 118.68 112.49 1kgl s LEU 36 Ca -0.01 2.18 -0.09 0.00 -1.03 0.00 0.00 54.13 55.18 1kgl s LEU 36 Cb 0.12 -3.59 0.20 0.00 0.03 0.00 0.00 46.19 42.95 1kgl s LEU 36 CO 0.76 -0.50 0.64 -1.59 0.23 0.00 0.00 176.35 175.89 1kgl s LYS 37 N 0.67 3.18 0.85 1.70 -2.85 -1.26 -4.97 119.74 117.07 1kgl s LYS 37 Ca 0.59 -2.55 -0.12 0.00 -1.00 0.00 0.00 55.97 52.89 1kgl s LYS 37 Cb -0.33 -4.12 0.10 0.00 -2.06 0.00 0.00 37.83 31.42 1kgl s LYS 37 CO 0.32 -1.24 1.10 -1.25 0.10 0.00 0.00 175.35 174.38 1kgl s PRO 38 N -0.04 1.62 -0.22 1.78 0.04 -1.26 -4.75 135.00 132.16 1kgl s PRO 38 Ca 0.18 0.69 -0.04 0.00 0.04 0.00 0.00 61.00 61.87 1kgl s PRO 38 Cb -0.14 -1.86 -0.01 0.00 0.04 0.00 0.00 34.50 32.53 1kgl s PRO 38 CO -0.07 -1.96 -0.04 -0.51 0.04 0.00 0.00 177.00 174.47 1kgl s ASP 39 N -3.69 4.34 -0.43 6.66 1.01 -0.55 -2.78 116.67 121.23 1kgl s ASP 39 Ca 0.62 -0.38 -0.22 0.00 0.71 0.00 0.00 52.55 53.29 1kgl s ASP 39 Cb -0.16 -1.75 0.02 0.00 1.01 0.00 0.00 42.92 42.04 1kgl s ASP 39 CO 0.55 -0.02 0.72 -0.54 0.21 0.00 0.00 175.17 176.09 1kgl s LYS 40 N 1.46 3.39 -0.41 8.23 1.02 0.30 -0.57 119.74 133.15 1kgl s LYS 40 Ca 0.06 -0.18 -0.16 0.00 0.02 0.00 0.00 55.97 55.70 1kgl s LYS 40 Cb -0.14 -3.93 0.02 0.00 -0.52 0.00 0.00 37.83 33.26 1kgl s LYS 40 CO -0.03 -1.03 0.36 -2.00 -0.92 0.00 0.00 175.35 171.73 1kgl s GLU 41 N 3.05 3.04 -0.23 1.68 2.12 -0.39 -0.17 118.70 127.80 1kgl s GLU 41 Ca 0.27 -0.89 -0.10 0.00 0.36 0.00 0.00 54.97 54.60 1kgl s GLU 41 Cb -0.13 -3.97 -0.05 0.00 0.26 0.00 0.00 34.13 30.24 1kgl s GLU 41 CO 0.20 -0.79 0.15 0.42 -0.54 0.00 0.00 175.26 174.70 1kgl s ILE 42 N 1.88 5.30 -0.37 -3.70 1.09 -0.25 -0.81 121.20 124.33 1kgl s ILE 42 Ca 0.08 0.16 -0.07 0.00 -1.10 0.00 0.00 60.65 59.71 1kgl s ILE 42 Cb -0.18 -3.46 0.06 0.00 -1.06 0.00 0.00 42.46 37.82 1kgl s ILE 42 CO 0.12 0.37 0.17 -0.69 -0.10 0.00 0.00 174.94 174.80 1kgl s VAL 43 N 0.94 3.96 -0.49 2.92 1.01 -0.72 -1.66 120.40 126.36 1kgl s VAL 43 Ca 0.07 -1.27 -0.13 0.00 0.00 0.00 0.00 61.98 60.65 1kgl s VAL 43 Cb -0.13 -3.33 0.11 0.00 0.00 0.00 0.00 36.38 33.02 1kgl s VAL 43 CO 0.03 -0.33 0.40 -1.58 0.00 0.00 0.00 175.10 173.63 1kgl s GLN 44 N 1.40 2.82 -1.19 2.72 0.74 -1.26 -0.87 119.66 124.03 1kgl s GLN 44 Ca 0.01 -1.59 -0.12 0.00 0.05 0.00 0.00 55.36 53.71 1kgl s GLN 44 Cb -0.21 -4.10 0.20 0.00 1.10 0.00 0.00 33.01 30.00 1kgl s GLN 44 CO 0.02 -1.17 1.37 -3.47 -0.55 0.00 0.00 175.29 171.50 1kgl n ASP 45 N 5.12 5.33 0.00 6.67 -0.08 0.40 -4.86 116.55 129.12 1kgl n ASP 45 Ca -0.12 -3.01 0.00 0.00 -1.51 0.00 0.00 54.79 50.15 1kgl n ASP 45 Cb 0.42 -1.51 0.00 0.00 2.34 0.00 0.00 41.12 42.37 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 3.57 1.14 0.10 0.27 0.00 -1.26 -1.92 105.19 107.08 1kgl n GLY 46 Ca 0.33 0.29 -0.01 0.00 0.00 0.00 0.00 46.02 46.63 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 -3.15 1.61 2.03 -1.93 -3.47 116.42 111.51 1kgl h ASP 47 Ca 0.00 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.75 1kgl h ASP 47 Cb 0.00 0.00 -0.07 0.00 -0.83 0.00 0.00 39.33 38.43 1kgl h ASP 47 CO 0.00 0.66 1.00 -2.28 -1.03 0.00 0.00 179.24 177.60 1kgl s HIS 48 N -2.87 2.55 -0.19 4.15 2.46 -0.81 -1.19 115.29 119.39 1kgl s HIS 48 Ca -0.01 0.45 -0.03 0.00 0.47 0.00 0.00 55.06 55.94 1kgl s HIS 48 Cb 0.08 -4.48 -0.01 0.00 -0.13 0.00 0.00 32.58 28.04 1kgl s HIS 48 CO 0.80 -1.66 -0.07 1.41 -2.47 0.00 0.00 174.74 172.74 1kgl s MET 49 N 5.04 3.40 -0.46 2.88 1.75 0.81 -0.45 119.30 132.28 1kgl s MET 49 Ca 0.46 -0.63 -0.01 0.00 -1.25 0.00 0.00 55.69 54.25 1kgl s MET 49 Cb -0.08 -2.88 0.12 0.00 2.84 0.00 0.00 34.83 34.83 1kgl s MET 49 CO 0.26 -0.03 0.23 0.42 -0.65 0.00 0.00 175.02 175.26 1kgl s ILE 50 N 1.02 3.13 -0.46 10.11 1.09 -0.05 -1.59 121.20 134.44 1kgl s ILE 50 Ca -0.00 -2.44 -0.20 0.00 -1.10 0.00 0.00 60.65 56.90 1kgl s ILE 50 Cb -0.15 -3.14 0.04 0.00 -1.06 0.00 0.00 42.46 38.15 1kgl s ILE 50 CO -0.00 -0.73 0.63 -0.63 -0.10 0.00 0.00 174.94 174.10 1kgl s ILE 51 N 0.68 4.85 -0.54 2.92 1.01 0.02 -1.76 121.20 128.38 1kgl s ILE 51 Ca 0.12 -0.13 -0.13 0.00 0.00 0.00 0.00 60.65 60.50 1kgl s ILE 51 Cb -0.22 -4.23 0.13 0.00 0.01 0.00 0.00 42.46 38.15 1kgl s ILE 51 CO -0.04 -0.67 0.47 -0.13 0.00 0.00 0.00 174.94 174.57 1kgl s ARG 52 N 2.73 2.86 -0.67 2.79 0.52 0.01 -0.69 118.95 126.50 1kgl s ARG 52 Ca 0.19 -1.81 -0.25 0.00 -0.52 0.00 0.00 55.73 53.34 1kgl s ARG 52 Cb -0.16 -4.17 0.05 0.00 0.52 0.00 0.00 34.95 31.19 1kgl s ARG 52 CO 0.16 -1.28 1.10 0.99 0.02 0.00 0.00 175.30 176.29 1kgl s THR 53 N 1.36 4.08 -0.20 0.02 2.01 0.21 -1.26 115.64 121.87 1kgl s THR 53 Ca 0.06 0.13 -0.13 0.00 0.31 0.00 0.00 61.69 62.05 1kgl s THR 53 Cb -0.27 -4.75 -0.05 0.00 0.01 0.00 0.00 72.50 67.44 1kgl s THR 53 CO 0.01 -1.54 0.27 -0.76 -0.69 0.00 0.00 174.62 171.90 1kgl s LEU 54 N 4.74 4.18 0.03 4.42 1.43 0.26 -0.85 118.68 132.89 1kgl s LEU 54 Ca 0.30 0.37 -0.15 0.00 -1.03 0.00 0.00 54.13 53.62 1kgl s LEU 54 Cb -0.12 -2.31 0.03 0.00 0.03 0.00 0.00 46.19 43.82 1kgl s LEU 54 CO 0.15 0.05 0.34 -0.55 0.23 0.00 0.00 176.35 176.57 1kgl s SER 55 N 0.76 -0.19 0.42 2.29 0.15 -1.23 -1.48 113.70 114.43 1kgl s SER 55 Ca 0.14 -0.06 0.11 0.00 0.70 0.00 0.00 55.95 56.84 1kgl s SER 55 Cb -0.13 0.36 0.91 0.00 -1.71 0.00 0.00 66.02 65.46 1kgl s SER 55 CO 0.04 -0.58 2.00 0.71 1.20 0.00 0.00 173.24 176.61 1kgl h THR 56 N 3.33 1.12 0.04 6.45 1.35 -1.98 -3.23 112.91 120.01 1kgl h THR 56 Ca -0.31 -0.50 -0.00 0.00 -0.55 0.00 0.00 66.41 65.05 1kgl h THR 56 Cb 1.19 1.05 0.00 0.00 -1.73 0.00 0.00 68.15 68.66 1kgl h THR 56 CO 0.44 0.16 -0.02 0.15 -0.25 0.00 0.00 175.52 176.00 1kgl h PHE 57 N 0.22 -0.06 -2.38 4.73 3.04 -2.02 -3.48 116.94 117.00 1kgl h PHE 57 Ca 0.05 -0.00 -0.08 0.00 3.98 0.00 0.00 57.97 61.92 1kgl h PHE 57 Cb 0.21 0.02 -0.23 0.00 2.56 0.00 0.00 35.95 38.51 1kgl h PHE 57 CO 0.00 0.53 -0.07 0.50 -2.02 0.00 0.00 178.31 177.25 1kgl s ARG 58 N -3.54 0.63 -0.32 1.11 3.52 -1.22 -5.15 118.95 113.99 1kgl s ARG 58 Ca -0.16 0.81 -0.13 0.00 -0.13 0.00 0.00 55.73 56.13 1kgl s ARG 58 Cb 0.00 0.28 -0.03 0.00 -1.56 0.00 0.00 34.95 33.64 1kgl s ARG 58 CO 0.62 -0.09 0.26 -0.80 -0.81 0.00 0.00 175.30 174.48 1kgl s ASN 59 N 0.49 6.08 -0.38 -2.12 0.01 -1.25 -3.47 114.94 114.30 1kgl s ASN 59 Ca -0.02 -0.23 -0.08 0.00 -0.71 0.00 0.00 52.86 51.82 1kgl s ASN 59 Cb -0.04 -2.15 0.05 0.00 0.41 0.00 0.00 41.25 39.52 1kgl s ASN 59 CO -0.02 -0.20 0.19 -0.47 -1.51 0.00 0.00 177.10 175.09 1kgl s TYR 60 N 1.81 3.30 -0.22 2.20 5.04 -0.03 -4.96 117.35 124.48 1kgl s TYR 60 Ca 0.08 -1.40 -0.10 0.00 -2.44 0.00 0.00 57.07 53.21 1kgl s TYR 60 Cb -0.17 -2.60 -0.05 0.00 0.35 0.00 0.00 41.96 39.49 1kgl s TYR 60 CO 0.11 -0.77 0.14 0.42 -1.34 0.00 0.00 175.55 174.11 1kgl s ILE 61 N 1.43 5.30 -0.41 3.14 1.09 -1.26 -0.61 121.20 129.88 1kgl s ILE 61 Ca 0.01 0.15 -0.09 0.00 -1.10 0.00 0.00 60.65 59.63 1kgl s ILE 61 Cb -0.21 -3.44 0.07 0.00 -1.06 0.00 0.00 42.46 37.82 1kgl s ILE 61 CO 0.03 0.39 0.24 -0.04 -0.10 0.00 0.00 174.94 175.46 1kgl s MET 62 N 0.74 2.60 -0.31 2.79 -1.94 0.13 -4.98 119.30 118.33 1kgl s MET 62 Ca 0.07 -1.42 -0.07 0.00 -1.71 0.00 0.00 55.69 52.56 1kgl s MET 62 Cb -0.12 -3.74 0.02 0.00 2.01 0.00 0.00 34.83 33.00 1kgl s MET 62 CO 0.02 -0.91 0.10 0.34 -0.01 0.00 0.00 175.02 174.56 1kgl s ASP 63 N 1.99 5.24 0.09 3.03 -1.08 -1.26 -0.80 116.67 123.89 1kgl s ASP 63 Ca 0.03 -0.81 -0.21 0.00 -0.52 0.00 0.00 52.55 51.03 1kgl s ASP 63 Cb -0.22 -1.90 0.05 0.00 -1.46 0.00 0.00 42.92 39.39 1kgl s ASP 63 CO 0.02 -0.24 0.52 0.72 0.52 0.00 0.00 175.17 176.71 1kgl s PHE 64 N 1.49 -0.41 -0.15 -5.34 -0.12 -0.62 -5.02 117.98 107.80 1kgl s PHE 64 Ca 0.02 0.32 -0.12 0.00 -0.05 0.00 0.00 56.93 57.09 1kgl s PHE 64 Cb -0.18 0.38 -0.05 0.00 -0.63 0.00 0.00 43.02 42.55 1kgl s PHE 64 CO 0.03 -0.71 0.24 -0.65 -0.05 0.00 0.00 175.22 174.08 1kgl s GLN 65 N -3.07 4.11 -0.05 1.99 -0.21 -1.26 -0.13 119.66 121.03 1kgl s GLN 65 Ca -0.02 0.02 -0.30 0.00 0.02 0.00 0.00 55.36 55.08 1kgl s GLN 65 Cb -0.00 -3.38 -0.05 0.00 1.00 0.00 0.00 33.01 30.58 1kgl s GLN 65 CO -0.07 0.36 1.49 0.08 -2.12 0.00 0.00 175.29 175.03 1kgl s VAL 66 N 0.12 3.73 0.00 1.09 1.01 -0.34 -1.77 120.40 124.26 1kgl s VAL 66 Ca 0.15 1.00 0.00 0.00 0.00 0.00 0.00 61.98 63.12 1kgl s VAL 66 Cb -0.13 -3.64 0.00 0.00 0.00 0.00 0.00 36.38 32.61 1kgl s VAL 66 CO 0.03 -0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.69 1kgl n GLY 67 N 3.85 2.63 3.79 4.51 0.00 0.66 -4.96 105.19 115.66 1kgl n GLY 67 Ca 0.15 -0.87 -0.38 0.00 0.00 0.00 0.00 46.02 44.92 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 4.18 -0.30 1.61 2.47 -0.73 -4.86 119.74 122.11 1kgl s LYS 68 Ca 0.00 0.58 -0.23 0.00 -1.56 0.00 0.00 55.97 54.77 1kgl s LYS 68 Cb 0.00 -3.30 -0.00 0.00 -1.46 0.00 0.00 37.83 33.07 1kgl s LYS 68 CO 0.00 0.49 0.74 -2.00 0.16 0.00 0.00 175.35 174.75 1kgl s GLU 69 N -0.53 3.96 0.03 4.03 2.12 -1.26 -4.02 118.70 123.03 1kgl s GLU 69 Ca 0.27 0.52 0.03 0.00 0.36 0.00 0.00 54.97 56.15 1kgl s GLU 69 Cb -0.17 -3.72 -0.02 0.00 0.26 0.00 0.00 34.13 30.47 1kgl s GLU 69 CO 0.15 -0.64 -0.09 -0.59 -0.54 0.00 0.00 175.26 173.55 1kgl s PHE 70 N 2.85 0.77 -0.58 5.30 -0.71 -0.52 -4.82 117.98 120.28 1kgl s PHE 70 Ca 0.30 -0.33 -0.27 0.00 -1.04 0.00 0.00 56.93 55.59 1kgl s PHE 70 Cb -0.14 -0.47 -0.01 0.00 -1.21 0.00 0.00 43.02 41.18 1kgl s PHE 70 CO 0.12 -0.03 1.76 -1.21 -1.34 0.00 0.00 175.22 174.52 1kgl s GLU 71 N -1.02 2.83 -0.37 1.99 0.41 -1.26 -0.19 118.70 121.09 1kgl s GLU 71 Ca -0.03 0.64 -0.13 0.00 -0.41 0.00 0.00 54.97 55.04 1kgl s GLU 71 Cb -0.07 -4.32 0.01 0.00 -1.78 0.00 0.00 34.13 27.97 1kgl s GLU 71 CO 0.00 -2.49 0.25 -2.00 -0.49 0.00 0.00 175.26 170.53 1kgl s GLU 72 N 6.59 3.13 -0.35 1.61 2.56 -0.18 -4.87 118.70 127.19 1kgl s GLU 72 Ca 0.65 -0.89 -0.29 0.00 0.00 0.00 0.00 54.97 54.44 1kgl s GLU 72 Cb -0.13 -3.83 0.02 0.00 2.00 0.00 0.00 34.13 32.18 1kgl s GLU 72 CO 0.22 -0.62 1.10 0.34 -0.56 0.00 0.00 175.26 175.75 1kgl s ASP 73 N 1.66 6.86 -0.90 -1.70 -1.08 -1.26 -1.47 116.67 118.78 1kgl s ASP 73 Ca 0.05 0.93 -0.05 0.00 -0.52 0.00 0.00 52.55 52.96 1kgl s ASP 73 Cb -0.18 -2.54 0.05 0.00 -1.46 0.00 0.00 42.92 38.78 1kgl s ASP 73 CO 0.09 -0.97 2.68 0.18 0.52 0.00 0.00 175.17 177.67 1kgl n LEU 74 N 7.12 7.26 -4.73 -1.34 4.77 0.11 -4.87 117.00 125.32 1kgl n LEU 74 Ca 0.12 -4.40 -0.41 0.00 -0.03 0.00 0.00 56.01 51.29 1kgl n LEU 74 Cb 0.47 -1.33 -0.03 0.00 -2.33 0.00 0.00 43.42 40.20 1kgl n LEU 74 CO 0.62 1.91 0.86 0.28 -1.33 0.00 0.00 177.39 179.72 1kgl s THR 75 N -1.20 3.82 0.00 -5.08 -1.32 -1.26 -0.89 115.64 109.71 1kgl s THR 75 Ca 0.58 1.46 0.00 0.00 -1.21 0.00 0.00 61.69 62.52 1kgl s THR 75 Cb 0.27 -3.93 0.00 0.00 -1.51 0.00 0.00 72.50 67.33 1kgl s THR 75 CO -0.14 0.20 0.00 0.61 -2.21 0.00 0.00 174.62 173.08 1kgl n GLY 76 N 2.49 2.58 0.17 6.08 0.00 -1.26 -4.84 105.19 110.42 1kgl n GLY 76 Ca 0.05 -0.58 -0.06 0.00 0.00 0.00 0.00 46.02 45.44 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 -3.45 117.51 113.61 1kgl h ILE 77 Ca 0.00 -0.37 0.00 0.00 1.00 0.00 0.00 64.86 65.49 1kgl h ILE 77 Cb 0.00 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.08 1kgl h ILE 77 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 178.15 177.48 1kgl n ASP 78 N -4.07 0.02 -3.57 1.72 2.03 -0.63 -4.93 116.55 107.12 1kgl n ASP 78 Ca -0.05 -0.61 -0.24 0.00 0.52 0.00 0.00 54.79 54.42 1kgl n ASP 78 Cb 0.15 0.02 0.03 0.00 -0.72 0.00 0.00 41.12 40.60 1kgl n ASP 78 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1kgl n ASP 79 N -0.02 -5.77 -4.12 1.67 5.75 -0.07 -4.95 116.55 109.04 1kgl n ASP 79 Ca 0.00 -0.81 -0.28 0.00 -0.01 0.00 0.00 54.79 53.69 1kgl n ASP 79 Cb 0.14 -3.45 -0.17 0.00 -1.03 0.00 0.00 41.12 36.62 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1kgl s ARG 80 N -5.14 2.31 -0.39 0.11 1.81 -1.26 -4.85 118.95 111.55 1kgl s ARG 80 Ca 0.28 -0.64 -0.21 0.00 -1.72 0.00 0.00 55.73 53.45 1kgl s ARG 80 Cb -0.10 -1.82 0.01 0.00 -0.45 0.00 0.00 34.95 32.59 1kgl s ARG 80 CO 0.84 0.11 0.66 0.21 -0.68 0.00 0.00 175.30 176.44 1kgl s LYS 81 N 0.47 3.54 -0.07 3.54 2.20 -1.26 -0.71 119.74 127.45 1kgl s LYS 81 Ca -0.16 -0.08 0.04 0.00 -0.36 0.00 0.00 55.97 55.42 1kgl s LYS 81 Cb -0.16 -3.86 0.00 0.00 -1.51 0.00 0.00 37.83 32.29 1kgl s LYS 81 CO 0.06 -0.85 -0.20 0.00 -0.36 0.00 0.00 175.35 174.00 1kgl s MET 83 N 0.23 2.63 -0.22 0.00 -1.94 0.29 -1.01 119.30 119.29 1kgl s MET 83 Ca -0.11 0.54 -0.06 0.00 -1.71 0.00 0.00 55.69 54.36 1kgl s MET 83 Cb -0.15 -4.42 -0.02 0.00 2.01 0.00 0.00 34.83 32.25 1kgl s MET 83 CO 0.05 -2.75 0.02 0.99 -0.01 0.00 0.00 175.02 173.32 1kgl s THR 84 N 9.05 3.99 -0.24 2.05 2.01 0.73 -1.70 115.64 131.54 1kgl s THR 84 Ca 0.67 -0.29 -0.06 0.00 0.31 0.00 0.00 61.69 62.31 1kgl s THR 84 Cb -0.12 -2.83 -0.02 0.00 0.01 0.00 0.00 72.50 69.53 1kgl s THR 84 CO 0.19 0.40 0.04 -0.89 -0.69 0.00 0.00 174.62 173.67 1kgl s THR 85 N 1.28 4.07 -0.20 -0.82 2.01 -0.71 -1.43 115.64 119.83 1kgl s THR 85 Ca 0.04 -0.26 -0.04 0.00 0.31 0.00 0.00 61.69 61.74 1kgl s THR 85 Cb -0.15 -2.89 -0.02 0.00 0.01 0.00 0.00 72.50 69.46 1kgl s THR 85 CO 0.01 0.37 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.60 1kgl s VAL 86 N 1.52 3.77 0.05 3.82 1.01 -1.26 -1.72 120.40 127.59 1kgl s VAL 86 Ca 0.06 -0.38 0.00 0.00 0.00 0.00 0.00 61.98 61.67 1kgl s VAL 86 Cb -0.15 -2.70 -0.03 0.00 0.00 0.00 0.00 36.38 33.50 1kgl s VAL 86 CO 0.02 0.43 -0.05 -0.44 0.00 0.00 0.00 175.10 175.07 1kgl s SER 87 N 1.05 0.61 -0.24 3.32 0.01 0.13 -0.25 113.70 118.33 1kgl s SER 87 Ca 0.02 -0.77 -0.25 0.00 1.31 0.00 0.00 55.95 56.25 1kgl s SER 87 Cb -0.14 0.12 -0.00 0.00 0.21 0.00 0.00 66.02 66.20 1kgl s SER 87 CO 0.01 -0.41 0.86 0.26 0.41 0.00 0.00 173.24 174.37 1kgl s TRP 88 N -2.69 3.31 -1.22 2.43 0.52 -1.26 -0.77 118.94 119.26 1kgl s TRP 88 Ca -0.02 1.18 -0.08 0.00 0.02 0.00 0.00 56.10 57.20 1kgl s TRP 88 Cb -0.01 -3.09 0.21 0.00 -1.15 0.00 0.00 33.47 29.42 1kgl s TRP 88 CO -0.04 -0.42 1.73 -3.47 0.02 0.00 0.00 176.95 174.77 1kgl n ASP 89 N 6.07 5.46 0.00 2.95 2.03 0.11 -4.97 116.55 128.19 1kgl n ASP 89 Ca 0.07 -3.18 0.00 0.00 0.52 0.00 0.00 54.79 52.19 1kgl n ASP 89 Cb 0.47 -1.43 0.00 0.00 -0.72 0.00 0.00 41.12 39.45 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 2.49 1.29 0.20 0.27 0.00 -1.26 -2.86 105.19 105.32 1kgl n GLY 90 Ca 0.36 0.31 0.09 0.00 0.00 0.00 0.00 46.02 46.77 1kgl n GLY 90 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1kgl h ASP 91 N 0.00 0.00 -3.00 1.61 3.45 -1.92 -3.15 116.42 113.41 1kgl h ASP 91 Ca 0.00 0.00 -0.62 0.00 0.43 0.00 0.00 57.03 56.84 1kgl h ASP 91 Cb 0.00 0.00 -0.08 0.00 -0.56 0.00 0.00 39.33 38.69 1kgl h ASP 91 CO 0.00 0.20 -0.38 -0.54 -1.57 0.00 0.00 179.24 176.96 1kgl s LYS 92 N -3.27 3.88 -0.35 3.56 1.02 -1.14 -4.40 119.74 119.04 1kgl s LYS 92 Ca 0.04 0.04 -0.18 0.00 0.02 0.00 0.00 55.97 55.89 1kgl s LYS 92 Cb 0.07 -3.30 -0.00 0.00 -0.52 0.00 0.00 37.83 34.08 1kgl s LYS 92 CO 0.67 0.54 0.49 -1.17 -0.92 0.00 0.00 175.35 174.96 1kgl s LEU 93 N -0.41 4.39 -0.08 3.17 2.96 -0.28 -0.71 118.68 127.72 1kgl s LEU 93 Ca 0.16 -0.10 0.04 0.00 -0.22 0.00 0.00 54.13 54.01 1kgl s LEU 93 Cb -0.13 -2.54 -0.01 0.00 0.50 0.00 0.00 46.19 44.01 1kgl s LEU 93 CO 0.05 -0.47 -0.20 -1.10 -1.32 0.00 0.00 176.35 173.31 1kgl s GLN 94 N 2.33 2.86 -0.02 1.98 -0.21 0.05 -0.92 119.66 125.72 1kgl s GLN 94 Ca 0.17 -0.80 0.04 0.00 0.02 0.00 0.00 55.36 54.79 1kgl s GLN 94 Cb -0.16 -2.35 -0.01 0.00 1.00 0.00 0.00 33.01 31.49 1kgl s GLN 94 CO 0.13 0.34 -0.15 0.00 -2.12 0.00 0.00 175.29 173.49 1kgl s VAL 96 N -0.20 2.50 -0.49 0.00 0.11 -0.70 -1.58 120.40 120.04 1kgl s VAL 96 Ca 0.03 -0.87 -0.06 0.00 -2.93 0.00 0.00 61.98 58.15 1kgl s VAL 96 Cb -0.08 -1.99 0.13 0.00 -1.53 0.00 0.00 36.38 32.91 1kgl s VAL 96 CO 0.00 0.55 0.32 -1.10 -3.33 0.00 0.00 175.10 171.54 1kgl s GLN 97 N 0.22 2.34 -0.26 1.54 -0.21 0.23 -1.74 119.66 121.78 1kgl s GLN 97 Ca -0.12 -1.96 -0.19 0.00 0.02 0.00 0.00 55.36 53.11 1kgl s GLN 97 Cb -0.16 -3.77 -0.02 0.00 1.00 0.00 0.00 33.01 30.05 1kgl s GLN 97 CO 0.07 -1.15 0.55 0.15 -2.12 0.00 0.00 175.29 172.79 1kgl s LYS 98 N 0.95 4.05 0.00 2.91 1.02 -0.69 -4.33 119.74 123.66 1kgl s LYS 98 Ca 0.09 0.36 0.00 0.00 0.02 0.00 0.00 55.97 56.44 1kgl s LYS 98 Cb -0.23 -3.66 0.00 0.00 -0.52 0.00 0.00 37.83 33.42 1kgl s LYS 98 CO -0.03 -0.39 0.00 0.41 -0.92 0.00 0.00 175.35 174.42 1kgl n GLY 99 N 4.36 -1.01 0.05 -3.33 0.00 -1.26 -0.55 105.19 103.45 1kgl n GLY 99 Ca -0.03 0.47 0.12 0.00 0.00 0.00 0.00 46.02 46.58 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 0.10 -4.55 1.61 4.71 -1.26 -4.85 120.64 116.40 1kgl n GLU 100 Ca 0.00 0.17 -0.24 0.00 -0.01 0.00 0.00 57.16 57.08 1kgl n GLU 100 Cb 0.00 -1.64 -0.14 0.00 -1.01 0.00 0.00 31.44 28.65 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 -3.08 1.24 -0.46 3.49 -0.14 -1.26 -5.12 119.74 114.41 1kgl s LYS 101 Ca 0.10 -0.87 -0.27 0.00 -1.36 0.00 0.00 55.97 53.57 1kgl s LYS 101 Cb 0.14 -1.32 0.03 0.00 -1.68 0.00 0.00 37.83 35.00 1kgl s LYS 101 CO 0.48 0.33 1.00 -2.00 -0.76 0.00 0.00 175.35 174.40 1kgl s GLU 102 N -1.15 3.64 -0.80 1.68 2.12 -1.26 -3.90 118.70 119.03 1kgl s GLU 102 Ca 0.06 0.36 -0.02 0.00 0.36 0.00 0.00 54.97 55.72 1kgl s GLU 102 Cb -0.08 -3.91 0.00 0.00 0.26 0.00 0.00 34.13 30.40 1kgl s GLU 102 CO 0.02 -1.25 0.68 0.41 -0.54 0.00 0.00 175.26 174.57 1kgl n GLY 103 N 4.83 -0.04 3.78 -1.50 0.00 -1.26 -3.00 105.19 108.00 1kgl n GLY 103 Ca 0.08 -0.10 -0.39 0.00 0.00 0.00 0.00 46.02 45.61 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 -5.23 4.50 0.00 1.61 3.52 -1.25 -4.32 118.95 117.78 1kgl s ARG 104 Ca 0.14 1.08 0.00 0.00 -0.13 0.00 0.00 55.73 56.83 1kgl s ARG 104 Cb -0.06 -3.26 0.00 0.00 -1.56 0.00 0.00 34.95 30.07 1kgl s ARG 104 CO 0.46 0.58 0.00 0.41 -0.81 0.00 0.00 175.30 175.94 1kgl n GLY 105 N 1.62 -0.87 3.40 8.12 0.00 -0.81 -0.60 105.19 116.05 1kgl n GLY 105 Ca -0.06 -0.75 -0.13 0.00 0.00 0.00 0.00 46.02 45.07 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 -0.46 -0.06 1.61 1.48 -0.62 -0.55 118.94 117.35 1kgl s TRP 106 Ca 0.00 0.39 0.02 0.00 -1.06 0.00 0.00 56.10 55.45 1kgl s TRP 106 Cb 0.00 0.42 0.01 0.00 -1.16 0.00 0.00 33.47 32.74 1kgl s TRP 106 CO 0.00 -0.73 -0.12 0.99 -4.06 0.00 0.00 176.95 173.03 1kgl s THR 107 N -3.02 1.13 0.02 0.66 2.01 -0.17 -0.22 115.64 116.05 1kgl s THR 107 Ca -0.02 -0.48 0.04 0.00 0.31 0.00 0.00 61.69 61.54 1kgl s THR 107 Cb -0.00 -1.03 -0.02 0.00 0.01 0.00 0.00 72.50 71.46 1kgl s THR 107 CO -0.06 0.35 -0.11 0.00 -0.69 0.00 0.00 174.62 174.10 1kgl s GLN 108 N 0.65 0.82 0.17 4.92 -2.07 -0.10 -0.74 119.66 123.31 1kgl s GLN 108 Ca -0.14 -0.60 -0.15 0.00 -1.82 0.00 0.00 55.36 52.64 1kgl s GLN 108 Cb -0.16 -0.78 0.02 0.00 -1.09 0.00 0.00 33.01 31.00 1kgl s GLN 108 CO 0.04 0.20 0.44 1.67 -1.32 0.00 0.00 175.29 176.32 1kgl s TRP 109 N -0.68 -0.04 -0.18 9.60 -2.14 -0.47 -1.12 118.94 123.90 1kgl s TRP 109 Ca 0.01 -0.31 -0.07 0.00 2.66 0.00 0.00 56.10 58.39 1kgl s TRP 109 Cb -0.07 0.27 -0.04 0.00 -3.10 0.00 0.00 33.47 30.53 1kgl s TRP 109 CO 0.01 -0.82 0.06 0.42 -2.66 0.00 0.00 176.95 173.95 1kgl s ILE 110 N -3.87 4.75 -0.39 0.66 1.01 -1.26 -0.66 121.20 121.45 1kgl s ILE 110 Ca 0.09 -0.05 0.03 0.00 0.00 0.00 0.00 60.65 60.72 1kgl s ILE 110 Cb 0.01 -3.14 0.11 0.00 0.01 0.00 0.00 42.46 39.44 1kgl s ILE 110 CO -0.05 0.46 0.12 -1.61 0.00 0.00 0.00 174.94 173.86 1kgl s GLU 111 N 0.41 1.67 7.01 2.79 2.02 0.09 -4.99 118.70 127.69 1kgl s GLU 111 Ca 0.03 -2.00 0.00 0.00 0.02 0.00 0.00 54.97 53.02 1kgl s GLU 111 Cb -0.12 -3.30 0.00 0.00 0.10 0.00 0.00 34.13 30.80 1kgl s GLU 111 CO 0.00 -0.99 0.00 0.41 0.02 0.00 0.00 175.26 174.70 1kgl n GLY 112 N 4.12 2.20 1.24 -1.39 0.00 -1.26 -1.98 105.19 108.11 1kgl n GLY 112 Ca 0.03 -0.21 0.08 0.00 0.00 0.00 0.00 46.02 45.93 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 9.75 3.62 -4.44 1.61 5.68 -1.26 -5.00 116.55 126.51 1kgl n ASP 113 Ca 0.00 -2.22 -0.33 0.00 -0.50 0.00 0.00 54.79 51.74 1kgl n ASP 113 Cb 0.00 -0.47 -0.13 0.00 -1.14 0.00 0.00 41.12 39.38 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 -1.56 3.23 -0.25 0.11 2.02 -0.84 -0.63 118.70 120.78 1kgl s GLU 114 Ca 0.40 -0.63 -0.19 0.00 0.02 0.00 0.00 54.97 54.57 1kgl s GLU 114 Cb 0.24 -2.65 -0.02 0.00 0.10 0.00 0.00 34.13 31.80 1kgl s GLU 114 CO 0.23 0.34 0.59 -1.17 0.02 0.00 0.00 175.26 175.26 1kgl s LEU 115 N 0.03 4.06 -0.20 1.80 2.96 0.66 -0.74 118.68 127.26 1kgl s LEU 115 Ca -0.03 0.65 -0.04 0.00 -0.22 0.00 0.00 54.13 54.48 1kgl s LEU 115 Cb -0.14 -2.78 -0.02 0.00 0.50 0.00 0.00 46.19 43.75 1kgl s LEU 115 CO 0.04 -0.33 -0.02 -1.00 -1.32 0.00 0.00 176.35 173.71 1kgl s HIS 116 N 2.39 3.00 -0.04 5.38 3.76 0.17 -0.70 115.29 129.25 1kgl s HIS 116 Ca 0.24 -0.58 0.02 0.00 -0.15 0.00 0.00 55.06 54.60 1kgl s HIS 116 Cb -0.16 -2.07 0.01 0.00 1.11 0.00 0.00 32.58 31.48 1kgl s HIS 116 CO 0.09 -0.30 -0.10 -1.17 -0.85 0.00 0.00 174.74 172.40 1kgl s LEU 117 N 1.04 1.66 -0.17 0.89 2.96 -0.13 -1.37 118.68 123.56 1kgl s LEU 117 Ca 0.01 -0.23 0.01 0.00 -0.22 0.00 0.00 54.13 53.70 1kgl s LEU 117 Cb -0.14 -0.67 0.02 0.00 0.50 0.00 0.00 46.19 45.90 1kgl s LEU 117 CO 0.01 0.04 -0.19 -1.61 -1.32 0.00 0.00 176.35 173.28 1kgl s GLU 118 N 0.48 2.81 -0.12 1.98 2.02 0.08 -0.47 118.70 125.48 1kgl s GLU 118 Ca -0.09 -0.76 -0.01 0.00 0.02 0.00 0.00 54.97 54.13 1kgl s GLU 118 Cb -0.13 -2.45 -0.02 0.00 0.10 0.00 0.00 34.13 31.64 1kgl s GLU 118 CO 0.02 -0.21 -0.10 -1.64 0.02 0.00 0.00 175.26 173.35 1kgl s MET 119 N 1.33 3.31 -0.03 1.61 -1.94 -0.22 -1.00 119.30 122.36 1kgl s MET 119 Ca 0.05 -0.62 0.05 0.00 -1.71 0.00 0.00 55.69 53.46 1kgl s MET 119 Cb -0.13 -2.69 -0.01 0.00 2.01 0.00 0.00 34.83 34.01 1kgl s MET 119 CO -0.12 0.32 -0.20 1.03 -0.01 0.00 0.00 175.02 176.04 1kgl s ARG 120 N 0.10 1.87 -0.18 2.03 0.52 0.29 -0.32 118.95 123.26 1kgl s ARG 120 Ca -0.04 -0.71 -0.08 0.00 -0.52 0.00 0.00 55.73 54.38 1kgl s ARG 120 Cb -0.14 -1.68 0.07 0.00 0.52 0.00 0.00 34.95 33.72 1kgl s ARG 120 CO 0.04 0.35 0.41 0.00 0.02 0.00 0.00 175.30 176.12 1kgl s ALA 121 N -0.21 -1.08 -1.42 2.13 0.00 -0.70 -1.93 121.76 118.54 1kgl s ALA 121 Ca 0.01 1.49 -0.08 0.00 0.00 0.00 0.00 51.96 53.38 1kgl s ALA 121 Cb -0.10 -1.13 0.05 0.00 0.00 0.00 0.00 23.12 21.93 1kgl s ALA 121 CO 0.01 -0.53 0.93 0.39 0.00 0.00 0.00 175.76 176.56 1kgl n GLU 122 N 4.87 -5.75 0.00 0.00 -0.58 -1.16 -1.66 120.64 116.36 1kgl n GLU 122 Ca -0.15 0.65 0.00 0.00 -0.42 0.00 0.00 57.16 57.24 1kgl n GLU 122 Cb 0.52 -5.47 0.00 0.00 -0.57 0.00 0.00 31.44 25.92 1kgl n GLU 122 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1kgl n GLY 123 N -1.68 2.02 3.66 0.62 0.00 -1.25 -5.01 105.19 103.56 1kgl n GLY 123 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.11 4.42 -0.23 1.61 1.01 -0.67 -5.02 120.40 121.42 1kgl s VAL 124 Ca 0.00 1.72 -0.09 0.00 0.00 0.00 0.00 61.98 63.60 1kgl s VAL 124 Cb 0.00 -4.11 -0.04 0.00 0.00 0.00 0.00 36.38 32.23 1kgl s VAL 124 CO 0.00 -0.13 0.12 -0.89 0.00 0.00 0.00 175.10 174.21 1kgl s THR 125 N 3.19 5.05 -0.08 3.92 2.01 -1.26 -1.73 115.64 126.74 1kgl s THR 125 Ca 0.51 0.07 -0.16 0.00 0.31 0.00 0.00 61.69 62.42 1kgl s THR 125 Cb -0.20 -3.34 -0.05 0.00 0.01 0.00 0.00 72.50 68.92 1kgl s THR 125 CO 0.13 0.37 0.43 0.00 -0.69 0.00 0.00 174.62 174.87 1kgl s LYS 127 N -0.01 4.00 -0.02 0.00 2.36 -0.00 -1.05 119.74 125.02 1kgl s LYS 127 Ca 0.24 -0.32 0.04 0.00 -2.55 0.00 0.00 55.97 53.38 1kgl s LYS 127 Cb -0.15 -3.38 -0.01 0.00 -1.05 0.00 0.00 37.83 33.24 1kgl s LYS 127 CO 0.11 0.13 -0.15 -0.65 1.55 0.00 0.00 175.35 176.34 1kgl s GLN 128 N 0.81 1.26 -0.09 4.03 -1.52 0.38 -0.45 119.66 124.07 1kgl s GLN 128 Ca 0.06 -0.52 0.02 0.00 -1.95 0.00 0.00 55.36 52.97 1kgl s GLN 128 Cb -0.13 -1.19 0.01 0.00 -0.22 0.00 0.00 33.01 31.49 1kgl s GLN 128 CO 0.02 0.29 -0.13 0.08 -0.25 0.00 0.00 175.29 175.30 1kgl s VAL 129 N -0.25 1.30 0.12 1.09 1.01 -0.51 -0.96 120.40 122.21 1kgl s VAL 129 Ca 0.04 -0.54 0.07 0.00 0.00 0.00 0.00 61.98 61.55 1kgl s VAL 129 Cb -0.07 -1.20 -0.04 0.00 0.00 0.00 0.00 36.38 35.08 1kgl s VAL 129 CO -0.00 0.40 -0.18 -0.36 0.00 0.00 0.00 175.10 174.96 1kgl s PHE 130 N 0.89 1.62 -0.04 5.22 0.40 0.13 -0.32 117.98 125.87 1kgl s PHE 130 Ca -0.10 -0.47 0.05 0.00 -0.60 0.00 0.00 56.93 55.81 1kgl s PHE 130 Cb -0.15 -0.86 -0.01 0.00 0.51 0.00 0.00 43.02 42.51 1kgl s PHE 130 CO 0.01 0.20 -0.19 0.21 0.70 0.00 0.00 175.22 176.15 1kgl s LYS 131 N -2.31 1.94 0.01 0.44 2.20 0.78 -0.24 119.74 122.55 1kgl s LYS 131 Ca 0.08 -0.69 -0.30 0.00 -0.36 0.00 0.00 55.97 54.70 1kgl s LYS 131 Cb -0.08 -1.69 -0.06 0.00 -1.51 0.00 0.00 37.83 34.50 1kgl s LYS 131 CO 0.04 0.30 1.42 0.21 -0.36 0.00 0.00 175.35 176.96 1kgl s LYS 132 N -0.07 4.28 0.00 4.03 2.20 0.20 -0.67 119.74 129.71 1kgl s LYS 132 Ca -0.02 1.99 0.00 0.00 -0.36 0.00 0.00 55.97 57.58 1kgl s LYS 132 Cb -0.12 -3.56 0.00 0.00 -1.51 0.00 0.00 37.83 32.65 1kgl s LYS 132 CO 0.02 -0.58 0.00 1.33 -0.36 0.00 0.00 175.35 175.76 1kgl n VAL 133 N 4.63 0.00 -1.40 4.02 0.24 -0.17 -4.96 118.33 120.70 1kgl n VAL 133 Ca 0.13 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.43 1kgl n VAL 133 Cb 0.43 -0.51 0.00 0.00 -1.47 0.00 0.00 33.84 32.30 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26