#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 1.62 0.21 2.12 0.04 -1.26 -4.69 135.00 133.04 1kgl s PRO 1 Ca 0.00 0.78 -0.30 0.00 0.04 0.00 0.00 61.00 61.52 1kgl s PRO 1 Cb 0.00 -1.85 -0.09 0.00 0.04 0.00 0.00 34.50 32.60 1kgl s PRO 1 CO 0.00 -1.98 1.20 0.54 0.04 0.00 0.00 177.00 176.80 1kgl s VAL 2 N -3.01 3.45 -0.64 -0.36 0.11 -1.25 -4.98 120.40 113.72 1kgl s VAL 2 Ca 0.62 1.26 -0.26 0.00 -2.93 0.00 0.00 61.98 60.68 1kgl s VAL 2 Cb -0.17 -3.80 0.04 0.00 -1.53 0.00 0.00 36.38 30.92 1kgl s VAL 2 CO 0.56 0.22 1.12 -0.62 -3.33 0.00 0.00 175.10 173.05 1kgl s ASP 3 N -0.04 6.27 0.00 3.54 2.15 -1.26 -4.92 116.67 122.41 1kgl s ASP 3 Ca 0.52 -0.40 0.31 0.00 0.43 0.00 0.00 52.55 53.41 1kgl s ASP 3 Cb -0.34 -2.50 1.59 0.00 -0.30 0.00 0.00 42.92 41.38 1kgl s ASP 3 CO 0.39 -1.54 2.07 0.49 -0.17 0.00 0.00 175.17 176.41 1kgl n PHE 4 N 8.39 0.00 -1.56 -5.34 3.72 -1.26 -4.95 117.46 116.46 1kgl n PHE 4 Ca 0.03 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 56.99 1kgl n PHE 4 Cb 0.48 -0.11 -0.04 0.00 -0.94 0.00 0.00 39.48 38.87 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 -0.96 2.89 0.00 4.37 3.02 -1.26 -4.46 115.26 118.86 1kgl n ASN 5 Ca 0.19 0.14 0.00 0.00 -0.03 0.00 0.00 54.58 54.88 1kgl n ASN 5 Cb 0.20 -1.50 0.00 0.00 -0.61 0.00 0.00 39.78 37.87 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 5.97 -1.51 3.14 7.41 0.00 -0.80 -5.02 105.19 114.37 1kgl n GLY 6 Ca 0.34 -1.41 -0.33 0.00 0.00 0.00 0.00 46.02 44.62 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 -2.33 2.88 -0.20 1.61 6.14 0.12 -1.41 117.35 124.17 1kgl s TYR 7 Ca 0.00 -1.65 0.01 0.00 0.64 0.00 0.00 57.07 56.07 1kgl s TYR 7 Cb 0.00 -1.95 0.04 0.00 0.42 0.00 0.00 41.96 40.47 1kgl s TYR 7 CO 0.00 -0.78 -0.12 -1.58 0.64 0.00 0.00 175.55 173.71 1kgl s TRP 8 N 1.29 2.57 0.06 4.97 0.52 0.57 -1.03 118.94 127.89 1kgl s TRP 8 Ca 0.03 -1.70 -0.16 0.00 0.02 0.00 0.00 56.10 54.29 1kgl s TRP 8 Cb -0.14 -1.71 -0.06 0.00 -1.15 0.00 0.00 33.47 30.40 1kgl s TRP 8 CO -0.10 -0.77 0.50 -1.59 0.02 0.00 0.00 176.95 175.01 1kgl s LYS 9 N 1.34 4.04 -0.20 4.98 -2.85 -0.25 -0.51 119.74 126.30 1kgl s LYS 9 Ca -0.01 0.56 -0.29 0.00 -1.00 0.00 0.00 55.97 55.22 1kgl s LYS 9 Cb -0.16 -3.16 -0.01 0.00 -2.06 0.00 0.00 37.83 32.44 1kgl s LYS 9 CO -0.08 0.62 1.23 1.41 0.10 0.00 0.00 175.35 178.63 1kgl s MET 10 N -1.29 4.19 -0.06 1.78 -2.45 -0.83 -0.40 119.30 120.23 1kgl s MET 10 Ca 0.29 1.54 -0.21 0.00 -1.25 0.00 0.00 55.69 56.06 1kgl s MET 10 Cb -0.17 -3.76 -0.30 0.00 1.25 0.00 0.00 34.83 31.84 1kgl s MET 10 CO 0.17 -0.76 0.82 -0.07 1.05 0.00 0.00 175.02 176.24 1kgl h LEU 11 N 9.86 0.44 -7.35 4.11 3.38 -0.85 -3.47 115.31 121.44 1kgl h LEU 11 Ca -0.25 -0.93 -0.06 0.00 0.09 0.00 0.00 57.88 56.73 1kgl h LEU 11 Cb 1.09 -0.14 -0.14 0.00 0.09 0.00 0.00 40.66 41.56 1kgl h LEU 11 CO 0.98 1.43 -0.05 -0.44 0.09 0.00 0.00 178.44 180.46 1kgl s SER 12 N -6.98 -0.29 -0.31 -0.43 0.01 -1.18 -5.02 113.70 99.50 1kgl s SER 12 Ca -0.15 -0.19 -0.00 0.00 1.31 0.00 0.00 55.95 56.92 1kgl s SER 12 Cb 0.02 0.47 0.10 0.00 0.21 0.00 0.00 66.02 66.82 1kgl s SER 12 CO 0.82 -0.81 0.09 0.21 0.41 0.00 0.00 173.24 173.95 1kgl s ASN 13 N -2.57 4.11 -0.32 2.44 2.47 -1.26 -2.31 114.94 117.49 1kgl s ASN 13 Ca 0.00 -1.69 -0.11 0.00 0.42 0.00 0.00 52.86 51.48 1kgl s ASN 13 Cb 0.01 -0.95 -0.01 0.00 -1.45 0.00 0.00 41.25 38.86 1kgl s ASN 13 CO -0.09 -0.41 0.18 -0.70 -3.72 0.00 0.00 177.10 172.36 1kgl s GLU 14 N 1.54 3.35 -1.63 0.43 -6.30 -0.16 -4.60 118.70 111.33 1kgl s GLU 14 Ca 0.10 -0.72 -0.01 0.00 -2.50 0.00 0.00 54.97 51.84 1kgl s GLU 14 Cb -0.17 -3.65 0.00 0.00 0.00 0.00 0.00 34.13 30.31 1kgl s GLU 14 CO -0.23 -0.44 0.15 -1.71 0.02 0.00 0.00 175.26 173.04 1kgl n ASN 15 N 5.02 -5.67 0.03 -1.70 5.15 -1.26 -0.92 115.26 115.92 1kgl n ASN 15 Ca -0.13 -0.06 -0.03 0.00 -0.60 0.00 0.00 54.58 53.76 1kgl n ASN 15 Cb 0.49 -4.69 0.22 0.00 -0.53 0.00 0.00 39.78 35.27 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 -0.34 0.49 -0.08 1.20 3.57 -1.90 -2.93 116.94 116.95 1kgl h PHE 16 Ca -0.48 -0.10 0.01 0.00 3.53 0.00 0.00 57.97 60.93 1kgl h PHE 16 Cb 1.35 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.96 1kgl h PHE 16 CO 0.58 0.65 0.02 0.93 -2.23 0.00 0.00 178.31 178.26 1kgl h GLU 17 N 0.39 0.06 -0.34 1.11 3.07 -1.94 0.48 114.58 117.40 1kgl h GLU 17 Ca 0.06 -0.00 -0.12 0.00 -0.50 0.00 0.00 59.36 58.79 1kgl h GLU 17 Cb 0.65 -0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 28.53 1kgl h GLU 17 CO 0.05 0.04 -0.29 1.49 -1.40 0.00 0.00 179.01 178.90 1kgl h GLU 18 N 0.06 0.71 -0.49 2.33 4.81 -2.00 -2.59 114.58 117.41 1kgl h GLU 18 Ca 0.03 -0.31 0.04 0.00 -0.13 0.00 0.00 59.36 58.99 1kgl h GLU 18 Cb 0.02 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.34 1kgl h GLU 18 CO -0.03 0.92 0.26 -0.92 -0.73 0.00 0.00 179.01 178.50 1kgl h TYR 19 N 0.61 0.48 -0.42 0.92 3.20 -1.34 -0.09 116.97 120.32 1kgl h TYR 19 Ca 0.07 0.02 -0.14 0.00 3.14 0.00 0.00 58.73 61.82 1kgl h TYR 19 Cb 0.80 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.91 1kgl h TYR 19 CO 0.04 0.25 -0.29 -0.07 -1.64 0.00 0.00 178.16 176.44 1kgl h LEU 20 N 0.51 0.99 -0.59 2.82 3.38 -0.95 -2.22 115.31 119.25 1kgl h LEU 20 Ca 0.21 -0.43 0.07 0.00 0.09 0.00 0.00 57.88 57.82 1kgl h LEU 20 Cb 0.10 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.51 1kgl h LEU 20 CO -0.13 1.21 0.27 -0.09 0.09 0.00 0.00 178.44 179.78 1kgl h ARG 21 N 0.78 0.48 -0.01 1.13 2.43 -1.47 -2.13 114.38 115.59 1kgl h ARG 21 Ca 0.08 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.23 1kgl h ARG 21 Cb 0.88 -0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 30.32 1kgl h ARG 21 CO 0.08 0.32 0.05 0.00 -1.51 0.00 0.00 179.97 178.91 1kgl h ALA 22 N 1.36 1.15 -0.09 2.80 0.00 -0.93 -2.34 119.26 121.20 1kgl h ALA 22 Ca 0.28 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1kgl h ALA 22 Cb 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1kgl h ALA 22 CO -0.23 -0.06 0.00 1.28 0.00 0.00 0.00 179.25 180.24 1kgl n LEU 23 N -3.19 1.49 -2.87 0.00 4.77 -0.84 -4.67 117.00 111.69 1kgl n LEU 23 Ca -0.03 -0.57 -0.12 0.00 -0.03 0.00 0.00 56.01 55.27 1kgl n LEU 23 Cb 0.12 -0.05 0.06 0.00 -2.33 0.00 0.00 43.42 41.22 1kgl n LEU 23 CO 0.21 0.28 0.04 -0.67 -1.33 0.00 0.00 177.39 175.92 1kgl n ASP 24 N 0.18 -4.40 -4.78 -1.43 2.03 -0.88 -4.89 116.55 102.37 1kgl n ASP 24 Ca 0.18 -0.53 -0.36 0.00 0.52 0.00 0.00 54.79 54.60 1kgl n ASP 24 Cb 0.33 -4.14 -0.08 0.00 -0.72 0.00 0.00 41.12 36.51 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1kgl s VAL 25 N -3.29 4.97 0.75 5.18 1.01 -0.85 -4.98 120.40 123.18 1kgl s VAL 25 Ca 0.24 0.01 -0.13 0.00 0.00 0.00 0.00 61.98 62.09 1kgl s VAL 25 Cb -0.03 -3.14 0.05 0.00 0.00 0.00 0.00 36.38 33.26 1kgl s VAL 25 CO 0.57 0.61 1.13 0.54 0.00 0.00 0.00 175.10 177.95 1kgl s ASN 26 N -0.89 4.38 0.15 3.32 2.20 -1.26 -4.60 114.94 118.24 1kgl s ASN 26 Ca 0.14 2.05 -0.16 0.00 -0.94 0.00 0.00 52.86 53.94 1kgl s ASN 26 Cb -0.12 -2.55 0.01 0.00 -2.00 0.00 0.00 41.25 36.59 1kgl s ASN 26 CO 0.03 -2.12 1.79 0.58 -2.94 0.00 0.00 177.10 174.43 1kgl h VAL 27 N -0.70 1.13 -0.30 3.54 2.07 -2.00 -1.38 116.25 118.60 1kgl h VAL 27 Ca -0.45 -0.28 0.02 0.00 0.82 0.00 0.00 66.70 66.81 1kgl h VAL 27 Cb 1.26 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 31.58 1kgl h VAL 27 CO 0.50 0.13 0.15 0.00 0.02 0.00 0.00 177.57 178.37 1kgl h ALA 28 N 1.12 0.37 -0.54 1.67 0.00 -1.99 -0.13 119.26 119.75 1kgl h ALA 28 Ca 0.15 0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1kgl h ALA 28 Cb -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1kgl h ALA 28 CO -0.03 -0.24 0.35 1.25 0.00 0.00 0.00 179.25 180.58 1kgl h LEU 29 N 0.31 0.58 -0.01 0.00 7.12 -1.95 -2.30 115.31 119.06 1kgl h LEU 29 Ca 0.13 -0.01 0.03 0.00 0.13 0.00 0.00 57.88 58.16 1kgl h LEU 29 Cb 0.04 -0.14 -0.05 0.00 -0.53 0.00 0.00 40.66 39.98 1kgl h LEU 29 CO -0.09 0.42 -0.37 0.03 -0.13 0.00 0.00 178.44 178.30 1kgl h ARG 30 N 0.70 -0.50 -0.51 1.25 3.08 -1.13 0.26 114.38 117.52 1kgl h ARG 30 Ca 0.21 0.03 0.08 0.00 0.07 0.00 0.00 59.98 60.37 1kgl h ARG 30 Cb -0.04 0.11 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 1kgl h ARG 30 CO -0.06 -0.33 0.35 0.87 -1.07 0.00 0.00 179.97 179.72 1kgl h LYS 31 N -0.52 0.35 0.51 0.04 1.79 -0.97 0.83 116.57 118.59 1kgl h LYS 31 Ca 0.06 -0.02 -0.03 0.00 -2.18 0.00 0.00 60.65 58.48 1kgl h LYS 31 Cb 0.61 -0.08 0.01 0.00 -1.58 0.00 0.00 32.23 31.19 1kgl h LYS 31 CO -0.30 0.23 -0.25 0.82 -1.08 0.00 0.00 179.45 178.88 1kgl h ILE 32 N 0.36 0.10 -0.75 1.86 2.04 -1.37 -3.34 117.51 116.42 1kgl h ILE 32 Ca 0.23 -0.50 -0.03 0.00 1.00 0.00 0.00 64.86 65.56 1kgl h ILE 32 Cb 0.45 0.15 -0.03 0.00 -0.74 0.00 0.00 36.82 36.65 1kgl h ILE 32 CO -0.06 0.02 0.33 0.00 0.00 0.00 0.00 178.15 178.45 1kgl h ALA 33 N -1.07 1.18 -0.65 1.87 0.00 -0.52 -2.61 119.26 117.45 1kgl h ALA 33 Ca -0.07 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 1kgl h ALA 33 Cb 0.56 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 1kgl h ALA 33 CO 0.12 0.61 0.40 -0.91 0.00 0.00 0.00 179.25 179.47 1kgl h ASN 34 N 1.07 0.77 1.74 0.00 2.35 -1.06 -3.17 115.58 117.28 1kgl h ASN 34 Ca 0.26 -0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 55.97 1kgl h ASN 34 Cb 0.15 -0.19 -0.00 0.00 0.05 0.00 0.00 38.32 38.32 1kgl h ASN 34 CO -0.03 0.59 -0.26 -0.07 -1.65 0.00 0.00 177.43 176.01 1kgl h LEU 35 N 0.90 0.00 -9.79 1.61 3.38 -1.62 -3.47 115.31 106.31 1kgl h LEU 35 Ca 0.24 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.69 1kgl h LEU 35 Cb -0.05 0.00 0.04 0.00 0.09 0.00 0.00 40.66 40.74 1kgl h LEU 35 CO -0.05 0.00 0.58 -0.76 0.09 0.00 0.00 178.44 178.31 1kgl s LEU 36 N -5.99 4.47 -0.76 1.67 1.43 -1.00 -5.03 118.68 113.45 1kgl s LEU 36 Ca 0.05 2.45 -0.03 0.00 -1.03 0.00 0.00 54.13 55.57 1kgl s LEU 36 Cb 0.06 -3.63 0.19 0.00 0.03 0.00 0.00 46.19 42.84 1kgl s LEU 36 CO 0.70 -0.40 0.62 -0.54 0.23 0.00 0.00 176.35 176.96 1kgl s LYS 37 N -1.14 2.95 0.73 1.70 -0.14 -1.26 -5.02 119.74 117.55 1kgl s LYS 37 Ca 0.50 -2.91 -0.12 0.00 -1.36 0.00 0.00 55.97 52.08 1kgl s LYS 37 Cb -0.36 -3.86 0.03 0.00 -1.68 0.00 0.00 37.83 31.96 1kgl s LYS 37 CO 0.44 -1.23 1.09 -1.25 -0.76 0.00 0.00 175.35 173.65 1kgl s PRO 38 N -0.70 2.51 -0.30 -1.68 0.04 -1.26 -4.58 135.00 129.02 1kgl s PRO 38 Ca 0.22 1.18 -0.10 0.00 0.04 0.00 0.00 61.00 62.34 1kgl s PRO 38 Cb -0.13 -1.93 -0.02 0.00 0.04 0.00 0.00 34.50 32.46 1kgl s PRO 38 CO -0.08 -1.45 0.16 -0.51 0.04 0.00 0.00 177.00 175.16 1kgl s ASP 39 N -3.28 5.66 -0.42 6.66 -0.00 -0.00 -1.97 116.67 123.31 1kgl s ASP 39 Ca 0.62 -0.38 -0.24 0.00 -0.00 0.00 0.00 52.55 52.54 1kgl s ASP 39 Cb -0.17 -2.03 0.02 0.00 -0.00 0.00 0.00 42.92 40.73 1kgl s ASP 39 CO 0.52 -0.16 0.85 -0.54 -0.00 0.00 0.00 175.17 175.85 1kgl s LYS 40 N 1.66 3.60 -0.41 8.23 1.02 0.33 -0.60 119.74 133.57 1kgl s LYS 40 Ca 0.05 0.19 -0.17 0.00 0.02 0.00 0.00 55.97 56.06 1kgl s LYS 40 Cb -0.17 -3.88 0.02 0.00 -0.52 0.00 0.00 37.83 33.28 1kgl s LYS 40 CO 0.07 -1.06 0.41 -2.00 -0.92 0.00 0.00 175.35 171.85 1kgl s GLU 41 N 3.43 3.13 -0.20 1.68 2.12 -0.48 -0.32 118.70 128.06 1kgl s GLU 41 Ca 0.34 -0.76 -0.09 0.00 0.36 0.00 0.00 54.97 54.82 1kgl s GLU 41 Cb -0.12 -3.95 -0.04 0.00 0.26 0.00 0.00 34.13 30.28 1kgl s GLU 41 CO 0.22 -0.80 0.09 0.42 -0.54 0.00 0.00 175.26 174.66 1kgl s ILE 42 N 2.05 5.02 -0.33 -3.70 1.09 -0.50 -0.77 121.20 124.05 1kgl s ILE 42 Ca 0.11 0.05 -0.05 0.00 -1.10 0.00 0.00 60.65 59.66 1kgl s ILE 42 Cb -0.17 -3.28 0.04 0.00 -1.06 0.00 0.00 42.46 37.99 1kgl s ILE 42 CO 0.13 0.44 0.09 -0.69 -0.10 0.00 0.00 174.94 174.80 1kgl s VAL 43 N 0.49 3.60 -0.49 2.92 1.01 -0.48 -1.91 120.40 125.53 1kgl s VAL 43 Ca 0.05 -1.22 -0.14 0.00 0.00 0.00 0.00 61.98 60.67 1kgl s VAL 43 Cb -0.12 -3.06 0.10 0.00 0.00 0.00 0.00 36.38 33.30 1kgl s VAL 43 CO 0.00 -0.19 0.42 -1.58 0.00 0.00 0.00 175.10 173.75 1kgl s GLN 44 N 1.36 2.89 -1.23 2.72 0.74 -1.26 -1.05 119.66 123.83 1kgl s GLN 44 Ca -0.02 -1.55 -0.09 0.00 0.05 0.00 0.00 55.36 53.75 1kgl s GLN 44 Cb -0.20 -4.14 0.20 0.00 1.10 0.00 0.00 33.01 29.97 1kgl s GLN 44 CO 0.02 -1.16 1.71 -3.47 -0.55 0.00 0.00 175.29 171.84 1kgl n ASP 45 N 5.16 5.37 0.00 6.67 2.03 0.56 -4.90 116.55 131.45 1kgl n ASP 45 Ca -0.12 -3.15 0.00 0.00 0.52 0.00 0.00 54.79 52.04 1kgl n ASP 45 Cb 0.42 -1.45 0.00 0.00 -0.72 0.00 0.00 41.12 39.37 1kgl n ASP 45 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kgl n GLY 46 N 2.71 0.77 0.09 0.27 0.00 -1.26 -1.61 105.19 106.15 1kgl n GLY 46 Ca 0.36 0.46 -0.13 0.00 0.00 0.00 0.00 46.02 46.71 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 0.28 -3.42 1.61 3.04 -1.93 -3.47 116.42 112.54 1kgl h ASP 47 Ca 0.00 -0.31 -0.57 0.00 -3.24 0.00 0.00 57.03 52.90 1kgl h ASP 47 Cb 0.00 -0.09 -0.07 0.00 -1.04 0.00 0.00 39.33 38.13 1kgl h ASP 47 CO 0.00 1.25 0.82 -2.28 -2.04 0.00 0.00 179.24 176.98 1kgl s HIS 48 N -2.67 3.07 -0.12 4.15 2.46 -0.63 -0.79 115.29 120.76 1kgl s HIS 48 Ca -0.03 1.03 0.01 0.00 0.47 0.00 0.00 55.06 56.54 1kgl s HIS 48 Cb 0.08 -3.83 0.02 0.00 -0.13 0.00 0.00 32.58 28.72 1kgl s HIS 48 CO 0.86 -0.87 -0.14 1.41 -2.47 0.00 0.00 174.74 173.52 1kgl s MET 49 N 3.78 2.18 -0.42 2.88 1.75 0.55 -0.32 119.30 129.70 1kgl s MET 49 Ca 0.45 -0.53 -0.05 0.00 -1.25 0.00 0.00 55.69 54.30 1kgl s MET 49 Cb -0.11 -1.93 0.11 0.00 2.84 0.00 0.00 34.83 35.74 1kgl s MET 49 CO 0.19 -0.13 0.24 0.42 -0.65 0.00 0.00 175.02 175.09 1kgl s ILE 50 N 1.20 3.66 -0.38 10.11 1.09 -0.22 -1.57 121.20 135.08 1kgl s ILE 50 Ca -0.02 -1.88 -0.16 0.00 -1.10 0.00 0.00 60.65 57.49 1kgl s ILE 50 Cb -0.14 -3.43 0.00 0.00 -1.06 0.00 0.00 42.46 37.84 1kgl s ILE 50 CO -0.05 -0.67 0.38 -0.63 -0.10 0.00 0.00 174.94 173.86 1kgl s ILE 51 N 1.24 5.16 -0.46 2.92 1.01 0.15 -1.39 121.20 129.83 1kgl s ILE 51 Ca 0.06 -0.21 -0.11 0.00 0.00 0.00 0.00 60.65 60.39 1kgl s ILE 51 Cb -0.24 -3.91 0.10 0.00 0.01 0.00 0.00 42.46 38.42 1kgl s ILE 51 CO -0.02 -0.24 0.35 -0.13 0.00 0.00 0.00 174.94 174.89 1kgl s ARG 52 N 2.00 2.65 -0.70 2.79 0.52 0.05 -0.66 118.95 125.60 1kgl s ARG 52 Ca 0.11 -1.61 -0.23 0.00 -0.52 0.00 0.00 55.73 53.47 1kgl s ARG 52 Cb -0.17 -3.96 0.06 0.00 0.52 0.00 0.00 34.95 31.40 1kgl s ARG 52 CO 0.12 -1.12 1.06 0.99 0.02 0.00 0.00 175.30 176.37 1kgl s THR 53 N 1.45 4.20 -0.33 0.02 2.01 0.06 -1.39 115.64 121.66 1kgl s THR 53 Ca 0.04 -0.27 -0.13 0.00 0.31 0.00 0.00 61.69 61.64 1kgl s THR 53 Cb -0.26 -4.75 -0.02 0.00 0.01 0.00 0.00 72.50 67.48 1kgl s THR 53 CO 0.02 -1.56 0.25 -0.76 -0.69 0.00 0.00 174.62 171.87 1kgl s LEU 54 N 4.39 4.44 0.11 4.42 1.43 0.24 -0.96 118.68 132.74 1kgl s LEU 54 Ca 0.26 -0.33 0.05 0.00 -1.03 0.00 0.00 54.13 53.08 1kgl s LEU 54 Cb -0.14 -2.16 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1kgl s LEU 54 CO 0.10 -0.22 -0.12 -0.55 0.23 0.00 0.00 176.35 175.78 1kgl s SER 55 N 1.73 1.73 0.42 2.29 0.15 -1.23 -0.82 113.70 117.97 1kgl s SER 55 Ca 0.07 -0.80 0.11 0.00 0.70 0.00 0.00 55.95 56.03 1kgl s SER 55 Cb -0.17 -0.03 0.91 0.00 -1.71 0.00 0.00 66.02 65.01 1kgl s SER 55 CO 0.11 -0.19 1.98 0.71 1.20 0.00 0.00 173.24 177.05 1kgl h THR 56 N 3.59 1.13 0.10 6.45 1.35 -1.97 -3.18 112.91 120.37 1kgl h THR 56 Ca -0.39 -0.56 -0.16 0.00 -0.55 0.00 0.00 66.41 64.76 1kgl h THR 56 Cb 1.19 1.11 0.02 0.00 -1.73 0.00 0.00 68.15 68.74 1kgl h THR 56 CO 0.51 0.18 -0.68 0.15 -0.25 0.00 0.00 175.52 175.42 1kgl h PHE 57 N 0.19 0.50 -2.16 4.73 3.57 -2.01 -3.48 116.94 118.28 1kgl h PHE 57 Ca 0.04 -0.34 -0.02 0.00 3.53 0.00 0.00 57.97 61.18 1kgl h PHE 57 Cb 0.25 -0.03 -0.22 0.00 2.79 0.00 0.00 35.95 38.74 1kgl h PHE 57 CO 0.00 1.24 -0.03 0.50 -2.23 0.00 0.00 178.31 177.79 1kgl s ARG 58 N -2.60 0.67 -0.26 1.11 3.52 -1.20 -5.16 118.95 115.03 1kgl s ARG 58 Ca -0.14 1.07 -0.14 0.00 -0.13 0.00 0.00 55.73 56.39 1kgl s ARG 58 Cb 0.01 0.17 -0.04 0.00 -1.56 0.00 0.00 34.95 33.53 1kgl s ARG 58 CO 0.81 -0.14 0.33 -0.80 -0.81 0.00 0.00 175.30 174.70 1kgl s ASN 59 N 1.25 6.23 -0.39 -2.12 -0.87 -1.26 -3.49 114.94 114.29 1kgl s ASN 59 Ca -0.07 0.26 -0.05 0.00 -1.57 0.00 0.00 52.86 51.42 1kgl s ASN 59 Cb -0.05 -2.19 0.08 0.00 -0.02 0.00 0.00 41.25 39.07 1kgl s ASN 59 CO -0.13 -0.13 0.18 -0.47 -2.57 0.00 0.00 177.10 173.98 1kgl s TYR 60 N 1.84 3.40 -0.23 2.20 5.04 -0.13 -4.97 117.35 124.49 1kgl s TYR 60 Ca 0.14 -1.89 -0.10 0.00 -2.44 0.00 0.00 57.07 52.78 1kgl s TYR 60 Cb -0.15 -2.83 -0.05 0.00 0.35 0.00 0.00 41.96 39.28 1kgl s TYR 60 CO 0.09 -0.87 0.15 0.42 -1.34 0.00 0.00 175.55 174.00 1kgl s ILE 61 N 1.29 5.28 -0.15 3.14 1.09 -1.26 -0.76 121.20 129.82 1kgl s ILE 61 Ca 0.03 0.15 -0.02 0.00 -1.10 0.00 0.00 60.65 59.71 1kgl s ILE 61 Cb -0.22 -3.45 -0.02 0.00 -1.06 0.00 0.00 42.46 37.71 1kgl s ILE 61 CO -0.01 0.36 -0.09 -0.04 -0.10 0.00 0.00 174.94 175.06 1kgl s MET 62 N 0.98 3.45 -0.37 2.79 -1.94 0.17 -5.01 119.30 119.37 1kgl s MET 62 Ca 0.07 -0.64 0.01 0.00 -1.71 0.00 0.00 55.69 53.42 1kgl s MET 62 Cb -0.13 -2.76 0.12 0.00 2.01 0.00 0.00 34.83 34.06 1kgl s MET 62 CO 0.04 0.15 0.16 0.34 -0.01 0.00 0.00 175.02 175.69 1kgl s ASP 63 N 0.55 3.90 0.09 3.03 2.15 -1.26 -0.67 116.67 124.45 1kgl s ASP 63 Ca -0.06 -2.15 0.06 0.00 0.43 0.00 0.00 52.55 50.82 1kgl s ASP 63 Cb -0.15 -1.00 -0.03 0.00 -0.30 0.00 0.00 42.92 41.44 1kgl s ASP 63 CO 0.03 -0.34 -0.15 0.72 -0.17 0.00 0.00 175.17 175.26 1kgl s PHE 64 N 0.96 1.31 -0.28 -5.34 -0.12 -0.61 -4.98 117.98 108.93 1kgl s PHE 64 Ca 0.14 -0.48 -0.14 0.00 -0.05 0.00 0.00 56.93 56.40 1kgl s PHE 64 Cb -0.21 -0.72 -0.04 0.00 -0.63 0.00 0.00 43.02 41.42 1kgl s PHE 64 CO -0.11 0.09 0.32 -0.65 -0.05 0.00 0.00 175.22 174.82 1kgl s GLN 65 N -1.99 3.93 -0.12 1.99 -0.21 -1.26 -0.33 119.66 121.67 1kgl s GLN 65 Ca 0.02 -0.12 -0.29 0.00 0.02 0.00 0.00 55.36 54.98 1kgl s GLN 65 Cb -0.09 -3.68 -0.04 0.00 1.00 0.00 0.00 33.01 30.20 1kgl s GLN 65 CO 0.03 -0.29 1.62 0.08 -2.12 0.00 0.00 175.29 174.61 1kgl s VAL 66 N 1.98 3.66 0.00 1.09 1.01 0.03 -1.66 120.40 126.51 1kgl s VAL 66 Ca 0.12 0.79 0.00 0.00 0.00 0.00 0.00 61.98 62.89 1kgl s VAL 66 Cb -0.16 -3.57 0.00 0.00 0.00 0.00 0.00 36.38 32.65 1kgl s VAL 66 CO 0.10 -0.14 0.00 0.61 0.00 0.00 0.00 175.10 175.67 1kgl n GLY 67 N 4.30 3.32 3.84 4.51 0.00 0.55 -4.89 105.19 116.82 1kgl n GLY 67 Ca 0.18 -1.06 -0.34 0.00 0.00 0.00 0.00 46.02 44.79 1kgl n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kgl s LYS 68 N 0.00 4.03 -0.07 1.61 -0.14 -0.67 -4.90 119.74 119.60 1kgl s LYS 68 Ca 0.00 0.62 -0.15 0.00 -1.36 0.00 0.00 55.97 55.07 1kgl s LYS 68 Cb 0.00 -2.71 -0.05 0.00 -1.68 0.00 0.00 37.83 33.39 1kgl s LYS 68 CO 0.00 0.32 0.40 -2.00 -0.76 0.00 0.00 175.35 173.31 1kgl s GLU 69 N -2.44 4.10 0.05 1.68 2.12 -1.26 -4.09 118.70 118.87 1kgl s GLU 69 Ca 0.46 0.34 -0.06 0.00 0.36 0.00 0.00 54.97 56.08 1kgl s GLU 69 Cb -0.13 -3.33 -0.01 0.00 0.26 0.00 0.00 34.13 30.92 1kgl s GLU 69 CO 0.19 0.44 0.11 -0.59 -0.54 0.00 0.00 175.26 174.87 1kgl s PHE 70 N -0.25 0.22 -0.73 5.30 -0.71 -0.79 -4.92 117.98 116.09 1kgl s PHE 70 Ca 0.23 -0.58 -0.26 0.00 -1.04 0.00 0.00 56.93 55.28 1kgl s PHE 70 Cb -0.15 -0.15 0.00 0.00 -1.21 0.00 0.00 43.02 41.51 1kgl s PHE 70 CO 0.10 -0.41 1.59 -1.21 -1.34 0.00 0.00 175.22 173.95 1kgl s GLU 71 N -3.03 2.94 -0.52 1.99 2.02 -1.26 -1.56 118.70 119.29 1kgl s GLU 71 Ca -0.01 0.01 -0.16 0.00 0.02 0.00 0.00 54.97 54.83 1kgl s GLU 71 Cb 0.01 -4.45 0.11 0.00 0.10 0.00 0.00 34.13 29.90 1kgl s GLU 71 CO -0.07 -2.50 0.46 -2.00 0.02 0.00 0.00 175.26 171.18 1kgl s GLU 72 N 6.31 2.96 -0.48 1.61 2.12 0.25 -4.91 118.70 126.56 1kgl s GLU 72 Ca 0.52 -1.61 -0.28 0.00 0.36 0.00 0.00 54.97 53.96 1kgl s GLU 72 Cb -0.09 -4.23 0.03 0.00 0.26 0.00 0.00 34.13 30.10 1kgl s GLU 72 CO 0.13 -1.24 1.09 0.34 -0.54 0.00 0.00 175.26 175.04 1kgl s ASP 73 N 3.28 6.58 -1.17 -1.70 2.15 -1.26 -0.82 116.67 123.72 1kgl s ASP 73 Ca 0.03 0.33 -0.08 0.00 0.43 0.00 0.00 52.55 53.27 1kgl s ASP 73 Cb -0.28 -2.52 -0.08 0.00 -0.30 0.00 0.00 42.92 39.73 1kgl s ASP 73 CO 0.04 -1.23 3.00 0.18 -0.17 0.00 0.00 175.17 176.99 1kgl n LEU 74 N 7.73 7.80 -4.76 -1.34 4.32 -0.47 -4.89 117.00 125.40 1kgl n LEU 74 Ca 0.10 -4.19 -0.40 0.00 -0.02 0.00 0.00 56.01 51.50 1kgl n LEU 74 Cb 0.49 -1.48 -0.05 0.00 -1.62 0.00 0.00 43.42 40.76 1kgl n LEU 74 CO 0.70 1.98 0.74 0.28 -1.22 0.00 0.00 177.39 179.87 1kgl s THR 75 N 1.12 3.70 0.00 -5.08 -1.32 -1.26 -1.38 115.64 111.41 1kgl s THR 75 Ca 0.66 1.68 0.00 0.00 -1.21 0.00 0.00 61.69 62.82 1kgl s THR 75 Cb 0.22 -4.06 0.00 0.00 -1.51 0.00 0.00 72.50 67.16 1kgl s THR 75 CO -0.06 0.38 0.00 0.61 -2.21 0.00 0.00 174.62 173.33 1kgl n GLY 76 N 1.22 2.61 0.00 6.08 0.00 -1.26 -4.87 105.19 108.96 1kgl n GLY 76 Ca -0.01 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.39 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 0.00 0.00 -0.47 -0.61 5.41 -1.13 -4.89 119.36 117.68 1kgl n ILE 77 Ca 0.00 0.36 0.00 0.00 1.00 0.00 0.00 62.75 64.11 1kgl n ILE 77 Cb 0.00 -0.97 0.00 0.00 -0.71 0.00 0.00 39.64 37.96 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 -1.37 0.18 -3.55 4.38 3.85 -0.96 -4.88 116.55 114.19 1kgl n ASP 78 Ca 0.00 -0.70 -0.24 0.00 -0.71 0.00 0.00 54.79 53.14 1kgl n ASP 78 Cb 0.00 0.10 0.05 0.00 -1.35 0.00 0.00 41.12 39.92 1kgl n ASP 78 CO 0.00 0.00 0.00 0.47 -1.01 0.00 0.00 177.20 176.66 1kgl n ASP 79 N -0.10 -4.57 -3.96 -1.12 9.92 -0.48 -4.98 116.55 111.27 1kgl n ASP 79 Ca 0.00 -0.87 -0.19 0.00 -0.53 0.00 0.00 54.79 53.20 1kgl n ASP 79 Cb 0.12 -4.13 -0.16 0.00 -0.64 0.00 0.00 41.12 36.31 1kgl n ASP 79 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1kgl s ARG 80 N -5.50 0.81 -0.14 -1.24 0.52 -1.26 -4.92 118.95 107.23 1kgl s ARG 80 Ca 0.34 -0.21 -0.24 0.00 -0.52 0.00 0.00 55.73 55.09 1kgl s ARG 80 Cb -0.09 -0.78 -0.02 0.00 0.52 0.00 0.00 34.95 34.58 1kgl s ARG 80 CO 0.81 0.05 0.77 0.21 0.02 0.00 0.00 175.30 177.16 1kgl s LYS 81 N 0.37 4.33 0.09 3.54 2.20 -1.26 -1.37 119.74 127.64 1kgl s LYS 81 Ca -0.05 0.92 0.08 0.00 -0.36 0.00 0.00 55.97 56.56 1kgl s LYS 81 Cb -0.09 -3.54 -0.03 0.00 -1.51 0.00 0.00 37.83 32.66 1kgl s LYS 81 CO 0.00 -0.20 -0.21 0.00 -0.36 0.00 0.00 175.35 174.58 1kgl s MET 83 N -1.72 3.26 -0.26 0.00 -1.94 -0.07 -0.58 119.30 117.98 1kgl s MET 83 Ca 0.07 -0.58 -0.10 0.00 -1.71 0.00 0.00 55.69 53.36 1kgl s MET 83 Cb -0.10 -4.43 -0.05 0.00 2.01 0.00 0.00 34.83 32.26 1kgl s MET 83 CO 0.04 -2.08 0.16 0.99 -0.01 0.00 0.00 175.02 174.12 1kgl s THR 84 N 5.13 5.23 -0.20 2.05 2.01 -0.60 -1.40 115.64 127.86 1kgl s THR 84 Ca 0.34 0.14 -0.03 0.00 0.31 0.00 0.00 61.69 62.45 1kgl s THR 84 Cb -0.08 -3.46 -0.01 0.00 0.01 0.00 0.00 72.50 68.95 1kgl s THR 84 CO 0.08 0.30 -0.05 -0.89 -0.69 0.00 0.00 174.62 173.37 1kgl s THR 85 N 1.44 3.41 -0.17 -0.82 2.01 -0.44 -1.89 115.64 119.18 1kgl s THR 85 Ca 0.07 -0.49 -0.07 0.00 0.31 0.00 0.00 61.69 61.50 1kgl s THR 85 Cb -0.15 -2.53 -0.04 0.00 0.01 0.00 0.00 72.50 69.79 1kgl s THR 85 CO 0.08 0.45 0.07 -0.69 -0.69 0.00 0.00 174.62 173.83 1kgl s VAL 86 N 1.16 4.85 0.05 3.82 1.01 -1.26 -1.63 120.40 128.40 1kgl s VAL 86 Ca 0.02 -0.02 0.04 0.00 0.00 0.00 0.00 61.98 62.02 1kgl s VAL 86 Cb -0.14 -3.17 -0.02 0.00 0.00 0.00 0.00 36.38 33.04 1kgl s VAL 86 CO -0.01 0.49 -0.11 -0.44 0.00 0.00 0.00 175.10 175.03 1kgl s SER 87 N 0.14 1.25 -0.35 3.32 0.01 0.49 -0.33 113.70 118.23 1kgl s SER 87 Ca 0.05 -0.53 -0.27 0.00 1.31 0.00 0.00 55.95 56.52 1kgl s SER 87 Cb -0.12 -0.02 0.01 0.00 0.21 0.00 0.00 66.02 66.10 1kgl s SER 87 CO 0.00 -0.10 0.96 0.26 0.41 0.00 0.00 173.24 174.78 1kgl s TRP 88 N -1.17 3.10 -1.35 2.43 0.52 -1.26 -1.01 118.94 120.21 1kgl s TRP 88 Ca -0.05 0.90 -0.12 0.00 0.02 0.00 0.00 56.10 56.86 1kgl s TRP 88 Cb -0.09 -3.64 0.11 0.00 -1.15 0.00 0.00 33.47 28.69 1kgl s TRP 88 CO 0.01 -0.80 1.97 -3.47 0.02 0.00 0.00 176.95 174.69 1kgl n ASP 89 N 6.78 4.60 0.00 2.95 2.03 0.15 -4.87 116.55 128.18 1kgl n ASP 89 Ca 0.08 -2.97 0.00 0.00 0.52 0.00 0.00 54.79 52.42 1kgl n ASP 89 Cb 0.48 -1.58 0.00 0.00 -0.72 0.00 0.00 41.12 39.30 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 3.65 0.59 0.00 0.27 0.00 -1.26 -2.72 105.19 105.73 1kgl n GLY 90 Ca 0.45 0.57 0.07 0.00 0.00 0.00 0.00 46.02 47.11 1kgl n GLY 90 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1kgl n ASP 91 N 3.55 1.37 -4.79 1.61 9.92 -1.26 -4.11 116.55 122.83 1kgl n ASP 91 Ca 0.00 -0.27 -0.39 0.00 -0.53 0.00 0.00 54.79 53.60 1kgl n ASP 91 Cb 0.00 1.44 -0.06 0.00 -0.64 0.00 0.00 41.12 41.86 1kgl n ASP 91 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 1kgl s LYS 92 N -2.77 4.33 -0.44 -1.24 1.02 -1.10 -3.75 119.74 115.78 1kgl s LYS 92 Ca -0.02 0.87 -0.17 0.00 0.02 0.00 0.00 55.97 56.67 1kgl s LYS 92 Cb 0.10 -3.26 0.03 0.00 -0.52 0.00 0.00 37.83 34.18 1kgl s LYS 92 CO 0.59 0.58 0.47 -1.17 -0.92 0.00 0.00 175.35 174.91 1kgl s LEU 93 N -1.00 4.96 -0.12 3.17 2.96 -0.41 -0.67 118.68 127.56 1kgl s LEU 93 Ca 0.31 -0.79 -0.00 0.00 -0.22 0.00 0.00 54.13 53.43 1kgl s LEU 93 Cb -0.20 -2.38 -0.02 0.00 0.50 0.00 0.00 46.19 44.08 1kgl s LEU 93 CO 0.21 -0.65 -0.10 -1.10 -1.32 0.00 0.00 176.35 173.39 1kgl s GLN 94 N 2.19 3.27 -0.04 1.98 -0.21 -0.18 -0.74 119.66 125.93 1kgl s GLN 94 Ca 0.12 -0.63 0.04 0.00 0.02 0.00 0.00 55.36 54.91 1kgl s GLN 94 Cb -0.18 -2.66 -0.00 0.00 1.00 0.00 0.00 33.01 31.16 1kgl s GLN 94 CO 0.13 0.33 -0.17 0.00 -2.12 0.00 0.00 175.29 173.45 1kgl s VAL 96 N -0.04 2.57 -0.41 0.00 0.11 -0.65 -1.82 120.40 120.16 1kgl s VAL 96 Ca -0.02 -0.84 0.04 0.00 -2.93 0.00 0.00 61.98 58.23 1kgl s VAL 96 Cb -0.11 -2.04 0.11 0.00 -1.53 0.00 0.00 36.38 32.82 1kgl s VAL 96 CO 0.02 0.54 0.14 0.00 -3.33 0.00 0.00 175.10 172.47 1kgl s GLN 97 N 0.34 1.64 -0.18 1.54 -2.07 -0.43 -1.33 119.66 119.16 1kgl s GLN 97 Ca -0.15 -2.15 -0.29 0.00 -1.82 0.00 0.00 55.36 50.95 1kgl s GLN 97 Cb -0.17 -3.17 -0.00 0.00 -1.09 0.00 0.00 33.01 28.58 1kgl s GLN 97 CO 0.07 -1.02 1.13 0.15 -1.32 0.00 0.00 175.29 174.31 1kgl s LYS 98 N 0.43 4.27 0.00 9.60 3.01 -0.50 -4.67 119.74 131.89 1kgl s LYS 98 Ca 0.14 1.50 0.00 0.00 -1.01 0.00 0.00 55.97 56.59 1kgl s LYS 98 Cb -0.22 -3.67 0.00 0.00 -1.01 0.00 0.00 37.83 32.93 1kgl s LYS 98 CO -0.05 -0.62 0.00 0.41 0.51 0.00 0.00 175.35 175.60 1kgl n GLY 99 N 3.41 1.42 0.14 -3.33 0.00 -1.26 -0.90 105.19 104.68 1kgl n GLY 99 Ca 0.12 0.34 0.02 0.00 0.00 0.00 0.00 46.02 46.51 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 -6.29 1.61 5.08 -1.90 -3.49 114.58 109.58 1kgl h GLU 100 Ca 0.00 0.00 -0.65 0.00 -1.00 0.00 0.00 59.36 57.71 1kgl h GLU 100 Cb 0.00 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.13 1kgl h GLU 100 CO 0.00 0.53 -0.66 0.15 -1.00 0.00 0.00 179.01 178.03 1kgl s LYS 101 N -3.05 2.62 -0.47 2.33 -0.14 -1.26 -5.08 119.74 114.69 1kgl s LYS 101 Ca 0.03 -0.78 -0.27 0.00 -1.36 0.00 0.00 55.97 53.59 1kgl s LYS 101 Cb 0.08 -2.58 0.03 0.00 -1.68 0.00 0.00 37.83 33.68 1kgl s LYS 101 CO 0.74 0.56 1.04 -2.00 -0.76 0.00 0.00 175.35 174.93 1kgl s GLU 102 N -2.12 3.64 -0.38 1.68 2.12 -1.26 -3.79 118.70 118.58 1kgl s GLU 102 Ca 0.24 0.38 -0.00 0.00 0.36 0.00 0.00 54.97 55.96 1kgl s GLU 102 Cb -0.12 -3.92 -0.00 0.00 0.26 0.00 0.00 34.13 30.35 1kgl s GLU 102 CO 0.16 -1.31 0.32 0.41 -0.54 0.00 0.00 175.26 174.31 1kgl n GLY 103 N 4.88 0.19 3.58 -1.50 0.00 -1.26 -1.74 105.19 109.34 1kgl n GLY 103 Ca 0.09 -0.25 -0.41 0.00 0.00 0.00 0.00 46.02 45.46 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 -4.29 3.78 0.00 1.61 3.52 -1.25 -3.87 118.95 118.46 1kgl s ARG 104 Ca 0.02 0.04 0.00 0.00 -0.13 0.00 0.00 55.73 55.66 1kgl s ARG 104 Cb -0.00 -3.76 0.00 0.00 -1.56 0.00 0.00 34.95 29.63 1kgl s ARG 104 CO 0.24 -0.56 0.00 0.41 -0.81 0.00 0.00 175.30 174.58 1kgl n GLY 105 N 4.64 -1.16 3.33 8.12 0.00 -0.78 -1.32 105.19 118.02 1kgl n GLY 105 Ca -0.04 -0.80 -0.11 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 -0.26 -0.06 1.61 1.48 -0.76 -0.59 118.94 117.37 1kgl s TRP 106 Ca 0.00 0.06 0.01 0.00 -1.06 0.00 0.00 56.10 55.11 1kgl s TRP 106 Cb 0.00 0.27 0.02 0.00 -1.16 0.00 0.00 33.47 32.60 1kgl s TRP 106 CO 0.00 -0.66 -0.06 0.99 -4.06 0.00 0.00 176.95 173.16 1kgl s THR 107 N -3.29 0.68 -0.06 0.66 2.01 -0.29 -0.61 115.64 114.73 1kgl s THR 107 Ca -0.00 -0.18 0.03 0.00 0.31 0.00 0.00 61.69 61.85 1kgl s THR 107 Cb 0.01 -0.70 0.01 0.00 0.01 0.00 0.00 72.50 71.83 1kgl s THR 107 CO -0.08 0.27 -0.14 -1.58 -0.69 0.00 0.00 174.62 172.39 1kgl s GLN 108 N 1.08 1.80 0.29 4.92 0.74 0.08 -0.66 119.66 127.91 1kgl s GLN 108 Ca -0.08 -0.49 -0.07 0.00 0.05 0.00 0.00 55.36 54.77 1kgl s GLN 108 Cb -0.14 -1.49 -0.00 0.00 1.10 0.00 0.00 33.01 32.48 1kgl s GLN 108 CO -0.01 0.09 0.46 1.67 -0.55 0.00 0.00 175.29 176.95 1kgl s TRP 109 N 0.48 0.73 -0.09 1.67 -2.14 -0.33 -1.29 118.94 117.96 1kgl s TRP 109 Ca -0.12 -1.04 0.03 0.00 2.66 0.00 0.00 56.10 57.63 1kgl s TRP 109 Cb -0.15 0.03 -0.01 0.00 -3.10 0.00 0.00 33.47 30.25 1kgl s TRP 109 CO 0.04 -1.05 -0.21 0.42 -2.66 0.00 0.00 176.95 173.49 1kgl s ILE 110 N -3.52 2.40 -0.55 0.66 1.01 -1.26 -0.73 121.20 119.21 1kgl s ILE 110 Ca 0.27 -0.91 -0.01 0.00 0.00 0.00 0.00 60.65 60.00 1kgl s ILE 110 Cb -0.00 -1.94 0.14 0.00 0.01 0.00 0.00 42.46 40.68 1kgl s ILE 110 CO 0.14 0.56 0.34 -1.61 0.00 0.00 0.00 174.94 174.36 1kgl s GLU 111 N 0.14 2.27 6.97 2.79 2.02 0.36 -4.98 118.70 128.26 1kgl s GLU 111 Ca -0.11 -2.43 0.00 0.00 0.02 0.00 0.00 54.97 52.45 1kgl s GLU 111 Cb -0.16 -3.57 0.00 0.00 0.10 0.00 0.00 34.13 30.50 1kgl s GLU 111 CO 0.06 -1.13 0.00 0.41 0.02 0.00 0.00 175.26 174.62 1kgl n GLY 112 N 3.57 2.16 0.51 -1.39 0.00 -1.26 -2.06 105.19 106.71 1kgl n GLY 112 Ca 0.06 -0.21 0.10 0.00 0.00 0.00 0.00 46.02 45.96 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 9.76 1.52 -4.56 1.61 5.75 -1.26 -4.96 116.55 124.41 1kgl n ASP 113 Ca 0.00 -1.72 -0.34 0.00 -0.01 0.00 0.00 54.79 52.72 1kgl n ASP 113 Cb 0.00 -0.11 -0.11 0.00 -1.03 0.00 0.00 41.12 39.87 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 -1.78 3.81 -0.21 0.11 2.02 -0.88 -1.08 118.70 120.70 1kgl s GLU 114 Ca 0.31 -0.44 -0.23 0.00 0.02 0.00 0.00 54.97 54.63 1kgl s GLU 114 Cb 0.16 -3.05 -0.02 0.00 0.10 0.00 0.00 34.13 31.32 1kgl s GLU 114 CO 0.24 0.26 0.73 -1.17 0.02 0.00 0.00 175.26 175.34 1kgl s LEU 115 N 0.36 4.12 -0.18 1.80 2.96 0.10 -0.49 118.68 127.36 1kgl s LEU 115 Ca -0.01 0.95 -0.02 0.00 -0.22 0.00 0.00 54.13 54.83 1kgl s LEU 115 Cb -0.13 -3.04 -0.01 0.00 0.50 0.00 0.00 46.19 43.51 1kgl s LEU 115 CO 0.02 -0.38 -0.09 -1.00 -1.32 0.00 0.00 176.35 173.58 1kgl s HIS 116 N 2.27 2.89 -0.13 5.38 3.76 0.09 -0.85 115.29 128.70 1kgl s HIS 116 Ca 0.32 -0.86 -0.00 0.00 -0.15 0.00 0.00 55.06 54.36 1kgl s HIS 116 Cb -0.16 -1.98 0.03 0.00 1.11 0.00 0.00 32.58 31.58 1kgl s HIS 116 CO 0.10 -0.42 -0.09 -1.17 -0.85 0.00 0.00 174.74 172.30 1kgl s LEU 117 N 0.97 1.39 -0.02 0.89 2.96 -0.74 -1.18 118.68 122.95 1kgl s LEU 117 Ca -0.01 -0.40 -0.19 0.00 -0.22 0.00 0.00 54.13 53.31 1kgl s LEU 117 Cb -0.15 -0.96 -0.05 0.00 0.50 0.00 0.00 46.19 45.53 1kgl s LEU 117 CO -0.01 -0.11 0.54 -1.61 -1.32 0.00 0.00 176.35 173.85 1kgl s GLU 118 N 1.63 4.25 -0.09 1.98 2.02 0.17 -1.14 118.70 127.52 1kgl s GLU 118 Ca 0.05 0.62 0.00 0.00 0.02 0.00 0.00 54.97 55.66 1kgl s GLU 118 Cb -0.13 -3.33 0.02 0.00 0.10 0.00 0.00 34.13 30.79 1kgl s GLU 118 CO -0.09 0.40 -0.08 -1.64 0.02 0.00 0.00 175.26 173.87 1kgl s MET 119 N -0.25 1.44 -0.07 1.61 -1.94 0.30 -1.14 119.30 119.25 1kgl s MET 119 Ca 0.29 -0.26 0.04 0.00 -1.71 0.00 0.00 55.69 54.05 1kgl s MET 119 Cb -0.17 -1.41 -0.00 0.00 2.01 0.00 0.00 34.83 35.26 1kgl s MET 119 CO 0.15 -0.16 -0.21 1.03 -0.01 0.00 0.00 175.02 175.83 1kgl s ARG 120 N 1.32 2.42 -0.27 2.03 0.52 0.25 -0.51 118.95 124.70 1kgl s ARG 120 Ca -0.03 -0.74 -0.17 0.00 -0.52 0.00 0.00 55.73 54.27 1kgl s ARG 120 Cb -0.14 -1.94 0.08 0.00 0.52 0.00 0.00 34.95 33.46 1kgl s ARG 120 CO -0.03 0.21 0.66 0.00 0.02 0.00 0.00 175.30 176.16 1kgl s ALA 121 N 0.22 -1.77 -1.46 2.13 0.00 -0.95 -1.87 121.76 118.06 1kgl s ALA 121 Ca -0.11 2.26 -0.11 0.00 0.00 0.00 0.00 51.96 54.00 1kgl s ALA 121 Cb -0.15 -1.33 0.05 0.00 0.00 0.00 0.00 23.12 21.69 1kgl s ALA 121 CO 0.05 -0.36 1.01 0.39 0.00 0.00 0.00 175.76 176.85 1kgl n GLU 122 N 4.05 -6.33 -0.73 0.00 -0.58 -0.78 -1.50 120.64 114.77 1kgl n GLU 122 Ca -0.19 0.71 0.00 0.00 -0.42 0.00 0.00 57.16 57.26 1kgl n GLU 122 Cb 0.58 -5.66 0.00 0.00 -0.57 0.00 0.00 31.44 25.79 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 0.38 3.59 0.62 0.00 -0.71 -4.96 105.19 102.33 1kgl n GLY 123 Ca 0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 1kgl n GLY 123 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kgl s VAL 124 N -2.13 5.22 -0.32 1.61 1.01 -0.56 -5.06 120.40 120.17 1kgl s VAL 124 Ca 0.00 0.31 -0.16 0.00 0.00 0.00 0.00 61.98 62.13 1kgl s VAL 124 Cb 0.00 -3.66 -0.02 0.00 0.00 0.00 0.00 36.38 32.70 1kgl s VAL 124 CO 0.00 0.14 0.43 -0.89 0.00 0.00 0.00 175.10 174.78 1kgl s THR 125 N 1.94 5.11 0.06 3.92 2.01 -1.26 -2.24 115.64 125.18 1kgl s THR 125 Ca 0.11 0.37 -0.15 0.00 0.31 0.00 0.00 61.69 62.33 1kgl s THR 125 Cb -0.16 -3.84 -0.06 0.00 0.01 0.00 0.00 72.50 68.45 1kgl s THR 125 CO 0.11 -0.05 0.48 0.00 -0.69 0.00 0.00 174.62 174.46 1kgl s LYS 127 N -1.37 3.24 -0.15 0.00 1.02 -0.09 -0.54 119.74 121.85 1kgl s LYS 127 Ca 0.29 -0.72 -0.02 0.00 0.02 0.00 0.00 55.97 55.54 1kgl s LYS 127 Cb -0.17 -2.72 -0.02 0.00 -0.52 0.00 0.00 37.83 34.40 1kgl s LYS 127 CO 0.17 -0.07 -0.08 -0.65 -0.92 0.00 0.00 175.35 173.80 1kgl s GLN 128 N 1.05 3.53 -0.15 1.68 -0.21 -0.29 -0.98 119.66 124.28 1kgl s GLN 128 Ca -0.01 -0.60 -0.01 0.00 0.02 0.00 0.00 55.36 54.76 1kgl s GLN 128 Cb -0.15 -2.80 -0.02 0.00 1.00 0.00 0.00 33.01 31.05 1kgl s GLN 128 CO -0.03 0.19 -0.10 0.08 -2.12 0.00 0.00 175.29 173.31 1kgl s VAL 129 N 0.45 3.26 0.06 1.09 1.01 -0.98 -1.80 120.40 123.49 1kgl s VAL 129 Ca -0.06 -0.58 0.06 0.00 0.00 0.00 0.00 61.98 61.40 1kgl s VAL 129 Cb -0.15 -2.40 -0.03 0.00 0.00 0.00 0.00 36.38 33.81 1kgl s VAL 129 CO 0.04 0.50 -0.17 -0.36 0.00 0.00 0.00 175.10 175.11 1kgl s PHE 130 N 0.52 1.48 -0.07 5.22 0.40 -0.03 -0.10 117.98 125.39 1kgl s PHE 130 Ca -0.07 -0.39 0.04 0.00 -0.60 0.00 0.00 56.93 55.91 1kgl s PHE 130 Cb -0.15 -0.86 -0.02 0.00 0.51 0.00 0.00 43.02 42.50 1kgl s PHE 130 CO 0.04 0.09 -0.18 0.21 0.70 0.00 0.00 175.22 176.07 1kgl s LYS 131 N -1.40 2.73 -0.04 0.44 2.20 0.46 0.02 119.74 124.16 1kgl s LYS 131 Ca 0.03 -0.77 -0.30 0.00 -0.36 0.00 0.00 55.97 54.57 1kgl s LYS 131 Cb -0.09 -2.36 -0.05 0.00 -1.51 0.00 0.00 37.83 33.83 1kgl s LYS 131 CO 0.02 0.43 1.46 0.21 -0.36 0.00 0.00 175.35 177.12 1kgl s LYS 132 N -0.25 4.24 0.00 4.03 2.20 -0.24 -1.09 119.74 128.62 1kgl s LYS 132 Ca 0.00 2.00 0.00 0.00 -0.36 0.00 0.00 55.97 57.61 1kgl s LYS 132 Cb -0.13 -3.72 0.00 0.00 -1.51 0.00 0.00 37.83 32.47 1kgl s LYS 132 CO 0.03 -0.68 0.00 1.33 -0.36 0.00 0.00 175.35 175.67 1kgl n VAL 133 N 5.00 0.00 -1.29 4.02 0.24 -0.20 -4.98 118.33 121.12 1kgl n VAL 133 Ca 0.14 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.44 1kgl n VAL 133 Cb 0.43 -0.61 0.00 0.00 -1.47 0.00 0.00 33.84 32.19 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26