#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 3.79 0.13 0.03 0.04 -1.25 -3.91 135.00 133.83 1kgl s PRO 1 Ca 0.00 2.02 -0.23 0.00 0.04 0.00 0.00 61.00 62.83 1kgl s PRO 1 Cb 0.00 -4.13 -0.07 0.00 0.04 0.00 0.00 34.50 30.34 1kgl s PRO 1 CO 0.00 -1.32 0.70 0.08 0.04 0.00 0.00 177.00 176.50 1kgl s VAL 2 N 5.50 4.50 -0.61 -0.36 1.01 -1.26 -5.02 120.40 124.17 1kgl s VAL 2 Ca 0.81 1.53 -0.28 0.00 0.00 0.00 0.00 61.98 64.05 1kgl s VAL 2 Cb -0.32 -4.05 0.02 0.00 0.00 0.00 0.00 36.38 32.03 1kgl s VAL 2 CO 0.33 0.53 1.35 -0.62 0.00 0.00 0.00 175.10 176.70 1kgl s ASP 3 N -1.12 6.18 0.00 3.32 -1.08 -1.26 -4.92 116.67 117.78 1kgl s ASP 3 Ca 0.33 0.09 0.24 0.00 -0.52 0.00 0.00 52.55 52.69 1kgl s ASP 3 Cb -0.22 -2.55 1.36 0.00 -1.46 0.00 0.00 42.92 40.05 1kgl s ASP 3 CO 0.24 -1.71 1.88 0.49 0.52 0.00 0.00 175.17 176.59 1kgl n PHE 4 N 9.40 0.02 -1.63 -5.34 3.72 -1.26 -4.96 117.46 117.40 1kgl n PHE 4 Ca 0.10 -0.01 -0.43 0.00 -0.05 0.00 0.00 57.45 57.06 1kgl n PHE 4 Cb 0.49 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 39.00 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 -0.73 3.77 0.00 4.37 3.02 -1.26 -4.59 115.26 119.84 1kgl n ASN 5 Ca 0.18 0.63 0.00 0.00 -0.03 0.00 0.00 54.58 55.36 1kgl n ASN 5 Cb 0.12 -1.53 0.00 0.00 -0.61 0.00 0.00 39.78 37.76 1kgl n ASN 5 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kgl n GLY 6 N 5.04 -0.15 3.28 7.41 0.00 -0.81 -5.01 105.19 114.95 1kgl n GLY 6 Ca 0.24 -1.35 -0.37 0.00 0.00 0.00 0.00 46.02 44.55 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 -1.92 3.19 -0.20 1.61 6.14 -0.93 -0.98 117.35 124.27 1kgl s TYR 7 Ca 0.00 -1.33 -0.03 0.00 0.64 0.00 0.00 57.07 56.35 1kgl s TYR 7 Cb 0.00 -2.22 -0.01 0.00 0.42 0.00 0.00 41.96 40.15 1kgl s TYR 7 CO 0.00 -0.68 -0.07 -1.58 0.64 0.00 0.00 175.55 173.86 1kgl s TRP 8 N 1.41 2.93 0.10 4.97 0.52 0.70 -0.95 118.94 128.62 1kgl s TRP 8 Ca -0.00 -0.86 -0.13 0.00 0.02 0.00 0.00 56.10 55.12 1kgl s TRP 8 Cb -0.18 -2.04 -0.06 0.00 -1.15 0.00 0.00 33.47 30.04 1kgl s TRP 8 CO 0.01 -0.45 0.48 -1.59 0.02 0.00 0.00 176.95 175.42 1kgl s LYS 9 N 1.17 3.92 -0.09 4.98 -2.85 -0.18 -0.44 119.74 126.24 1kgl s LYS 9 Ca 0.02 0.40 -0.30 0.00 -1.00 0.00 0.00 55.97 55.09 1kgl s LYS 9 Cb -0.14 -3.02 -0.03 0.00 -2.06 0.00 0.00 37.83 32.58 1kgl s LYS 9 CO -0.02 0.55 1.32 1.41 0.10 0.00 0.00 175.35 178.71 1kgl s MET 10 N -1.76 4.27 -0.09 1.78 -2.45 -1.01 -0.28 119.30 119.76 1kgl s MET 10 Ca 0.34 1.78 -0.19 0.00 -1.25 0.00 0.00 55.69 56.36 1kgl s MET 10 Cb -0.15 -3.70 -0.29 0.00 1.25 0.00 0.00 34.83 31.95 1kgl s MET 10 CO 0.18 -0.63 0.70 -0.07 1.05 0.00 0.00 175.02 176.25 1kgl h LEU 11 N 9.10 0.38 -7.36 4.11 3.38 -0.89 -3.48 115.31 120.56 1kgl h LEU 11 Ca -0.32 -0.89 -0.06 0.00 0.09 0.00 0.00 57.88 56.70 1kgl h LEU 11 Cb 1.14 -0.12 -0.14 0.00 0.09 0.00 0.00 40.66 41.63 1kgl h LEU 11 CO 0.93 1.48 -0.06 -0.44 0.09 0.00 0.00 178.44 180.44 1kgl s SER 12 N -6.95 -0.28 -0.29 -0.43 0.01 -1.02 -5.00 113.70 99.74 1kgl s SER 12 Ca -0.18 -0.19 -0.02 0.00 1.31 0.00 0.00 55.95 56.87 1kgl s SER 12 Cb 0.03 0.47 0.10 0.00 0.21 0.00 0.00 66.02 66.82 1kgl s SER 12 CO 0.78 -0.80 0.11 0.21 0.41 0.00 0.00 173.24 173.95 1kgl s ASN 13 N -2.54 3.74 -0.07 2.44 2.47 -1.26 -1.43 114.94 118.28 1kgl s ASN 13 Ca 0.00 -1.43 -0.04 0.00 0.42 0.00 0.00 52.86 51.82 1kgl s ASN 13 Cb 0.01 -0.61 -0.01 0.00 -1.45 0.00 0.00 41.25 39.18 1kgl s ASN 13 CO -0.09 -0.42 -0.07 -0.08 -3.72 0.00 0.00 177.10 172.72 1kgl h GLU 14 N 8.24 0.00 -1.01 0.43 4.81 -1.52 -3.41 114.58 122.12 1kgl h GLU 14 Ca -0.17 0.00 -0.56 0.00 -0.13 0.00 0.00 59.36 58.51 1kgl h GLU 14 Cb 1.02 0.00 -0.43 0.00 0.63 0.00 0.00 28.75 29.97 1kgl h GLU 14 CO 0.45 0.00 -0.80 -1.71 -0.73 0.00 0.00 179.01 176.22 1kgl n ASN 15 N -3.57 4.76 -0.02 1.04 5.15 -1.26 -4.86 115.26 116.51 1kgl n ASN 15 Ca -0.03 -3.70 -0.17 0.00 -0.60 0.00 0.00 54.58 50.08 1kgl n ASN 15 Cb 0.10 -0.39 -0.07 0.00 -0.53 0.00 0.00 39.78 38.90 1kgl n ASN 15 CO 0.00 0.00 0.00 0.15 1.40 0.00 0.00 177.26 178.81 1kgl h PHE 16 N 2.33 1.07 -0.59 1.20 3.57 -1.89 -2.31 116.94 120.32 1kgl h PHE 16 Ca 0.33 -0.48 0.10 0.00 3.53 0.00 0.00 57.97 61.45 1kgl h PHE 16 Cb 1.32 -0.16 -0.07 0.00 2.79 0.00 0.00 35.95 39.82 1kgl h PHE 16 CO 0.83 1.31 0.20 1.49 -2.23 0.00 0.00 178.31 179.91 1kgl h GLU 17 N 0.53 0.36 -0.53 1.11 4.81 -1.89 0.14 114.58 119.11 1kgl h GLU 17 Ca -0.06 -0.02 -0.12 0.00 -0.13 0.00 0.00 59.36 59.03 1kgl h GLU 17 Cb 1.43 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 30.71 1kgl h GLU 17 CO 0.16 0.24 -0.14 1.49 -0.73 0.00 0.00 179.01 180.03 1kgl h GLU 18 N 0.37 1.02 -0.53 1.92 4.57 -1.95 -1.19 114.58 118.78 1kgl h GLU 18 Ca 0.30 -0.39 0.06 0.00 -1.18 0.00 0.00 59.36 58.15 1kgl h GLU 18 Cb 0.39 -0.06 -0.06 0.00 -0.16 0.00 0.00 28.75 28.86 1kgl h GLU 18 CO -0.32 1.08 0.23 -0.92 -1.18 0.00 0.00 179.01 177.89 1kgl h TYR 19 N 0.90 0.41 -0.49 0.92 3.20 -1.22 -0.46 116.97 120.23 1kgl h TYR 19 Ca 0.13 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.93 1kgl h TYR 19 Cb 0.71 -0.10 -0.02 0.00 1.54 0.00 0.00 36.73 38.86 1kgl h TYR 19 CO 0.05 0.16 -0.07 -0.07 -1.64 0.00 0.00 178.16 176.58 1kgl h LEU 20 N 0.43 0.91 -0.68 2.82 3.38 -0.96 -2.52 115.31 118.69 1kgl h LEU 20 Ca 0.25 -0.34 0.10 0.00 0.09 0.00 0.00 57.88 57.98 1kgl h LEU 20 Cb 0.24 -0.25 -0.08 0.00 0.09 0.00 0.00 40.66 40.66 1kgl h LEU 20 CO -0.22 1.03 0.30 -0.09 0.09 0.00 0.00 178.44 179.55 1kgl h ARG 21 N 0.76 0.49 0.00 1.13 2.43 -1.18 -1.99 114.38 116.01 1kgl h ARG 21 Ca 0.13 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.27 1kgl h ARG 21 Cb 0.61 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.05 1kgl h ARG 21 CO 0.04 0.32 0.00 0.00 -1.51 0.00 0.00 179.97 178.82 1kgl h ALA 22 N 1.44 1.00 -0.01 2.80 0.00 -0.97 -2.29 119.26 121.24 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 0.42 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1kgl h ALA 22 CO -0.30 0.00 -0.28 1.28 0.00 0.00 0.00 179.25 179.95 1kgl n LEU 23 N -2.43 0.90 -2.38 0.00 4.77 -0.81 -4.56 117.00 112.48 1kgl n LEU 23 Ca -0.01 -0.20 -0.06 0.00 -0.03 0.00 0.00 56.01 55.72 1kgl n LEU 23 Cb 0.09 -0.15 0.03 0.00 -2.33 0.00 0.00 43.42 41.06 1kgl n LEU 23 CO 0.14 0.17 0.06 -0.67 -1.33 0.00 0.00 177.39 175.77 1kgl n ASP 24 N -0.80 -4.59 -4.80 -1.43 -0.08 -0.86 -4.96 116.55 99.03 1kgl n ASP 24 Ca 0.11 -0.28 -0.32 0.00 -1.51 0.00 0.00 54.79 52.80 1kgl n ASP 24 Cb 0.34 -3.03 -0.06 0.00 2.34 0.00 0.00 41.12 40.70 1kgl n ASP 24 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 1kgl s VAL 25 N -3.15 4.77 0.67 5.18 1.01 -0.82 -5.00 120.40 123.06 1kgl s VAL 25 Ca 0.17 -0.56 -0.17 0.00 0.00 0.00 0.00 61.98 61.43 1kgl s VAL 25 Cb -0.02 -3.26 0.01 0.00 0.00 0.00 0.00 36.38 33.11 1kgl s VAL 25 CO 0.39 0.22 1.24 0.54 0.00 0.00 0.00 175.10 177.48 1kgl s ASN 26 N -2.16 4.53 0.18 3.32 2.20 -1.26 -4.68 114.94 117.07 1kgl s ASN 26 Ca 0.28 2.46 -0.12 0.00 -0.94 0.00 0.00 52.86 54.54 1kgl s ASN 26 Cb -0.12 -2.60 0.10 0.00 -2.00 0.00 0.00 41.25 36.63 1kgl s ASN 26 CO 0.20 -2.04 1.79 0.58 -2.94 0.00 0.00 177.10 174.69 1kgl h VAL 27 N 0.23 1.21 0.15 3.54 2.07 -2.00 -2.22 116.25 119.23 1kgl h VAL 27 Ca -0.49 -0.53 0.01 0.00 0.82 0.00 0.00 66.70 66.51 1kgl h VAL 27 Cb 1.31 0.40 -0.03 0.00 -1.52 0.00 0.00 31.29 31.45 1kgl h VAL 27 CO 0.52 0.23 -0.25 0.00 0.02 0.00 0.00 177.57 178.09 1kgl h ALA 28 N 1.16 -0.45 -0.83 1.67 0.00 -2.00 -1.09 119.26 117.73 1kgl h ALA 28 Ca 0.22 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1kgl h ALA 28 Cb 0.06 0.39 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1kgl h ALA 28 CO -0.03 -0.80 0.51 1.25 0.00 0.00 0.00 179.25 180.18 1kgl h LEU 29 N -0.48 0.98 -0.18 0.00 6.46 -1.97 -1.29 115.31 118.84 1kgl h LEU 29 Ca 0.02 -0.05 0.05 0.00 -0.12 0.00 0.00 57.88 57.78 1kgl h LEU 29 Cb 0.49 -0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 40.11 1kgl h LEU 29 CO -0.12 0.74 -0.17 0.03 -0.62 0.00 0.00 178.44 178.30 1kgl h ARG 30 N 1.13 -0.19 -0.32 1.25 3.08 -1.28 0.84 114.38 118.90 1kgl h ARG 30 Ca 0.30 0.01 -0.04 0.00 0.07 0.00 0.00 59.98 60.32 1kgl h ARG 30 Cb -0.07 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.02 1kgl h ARG 30 CO -0.06 -0.13 0.05 0.87 -1.07 0.00 0.00 179.97 179.63 1kgl h LYS 31 N -0.20 0.53 0.52 0.04 1.79 -1.10 -2.46 116.57 115.70 1kgl h LYS 31 Ca 0.11 -0.15 -0.03 0.00 -2.18 0.00 0.00 60.65 58.41 1kgl h LYS 31 Cb 0.37 -0.06 0.01 0.00 -1.58 0.00 0.00 32.23 30.96 1kgl h LYS 31 CO -0.29 0.63 -0.25 0.82 -1.08 0.00 0.00 179.45 179.27 1kgl h ILE 32 N 0.36 0.41 0.00 1.86 2.04 -1.26 -2.84 117.51 118.08 1kgl h ILE 32 Ca 0.10 -0.31 -0.06 0.00 1.00 0.00 0.00 64.86 65.59 1kgl h ILE 32 Cb 0.36 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.95 1kgl h ILE 32 CO 0.01 0.04 -0.26 0.00 0.00 0.00 0.00 178.15 177.94 1kgl h ALA 33 N -0.56 1.27 -0.38 1.87 0.00 -0.93 -0.77 119.26 119.75 1kgl h ALA 33 Ca -0.07 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.52 1kgl h ALA 33 Cb 0.61 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1kgl h ALA 33 CO 0.12 0.33 -0.07 -0.97 0.00 0.00 0.00 179.25 178.66 1kgl h ASN 34 N 0.00 0.71 0.57 0.00 -1.24 -1.55 -3.31 115.58 110.77 1kgl h ASN 34 Ca -0.00 -0.35 -0.08 0.00 0.71 0.00 0.00 56.30 56.58 1kgl h ASN 34 Cb 0.58 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 39.42 1kgl h ASN 34 CO 0.03 0.90 -0.39 -0.07 -1.29 0.00 0.00 177.43 176.61 1kgl h LEU 35 N 0.52 0.00 -9.73 0.34 3.38 -1.23 -3.46 115.31 105.14 1kgl h LEU 35 Ca 0.10 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.55 1kgl h LEU 35 Cb 0.57 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.36 1kgl h LEU 35 CO 0.03 0.39 0.67 -0.76 0.09 0.00 0.00 178.44 178.86 1kgl s LEU 36 N -7.60 4.42 -0.75 1.67 1.43 -0.32 -5.02 118.68 112.50 1kgl s LEU 36 Ca -0.02 2.50 -0.01 0.00 -1.03 0.00 0.00 54.13 55.57 1kgl s LEU 36 Cb 0.13 -3.62 0.19 0.00 0.03 0.00 0.00 46.19 42.92 1kgl s LEU 36 CO 0.70 -0.55 0.59 -0.54 0.23 0.00 0.00 176.35 176.78 1kgl s LYS 37 N -0.48 2.84 0.94 1.70 -0.14 -1.26 -4.98 119.74 118.36 1kgl s LYS 37 Ca 0.56 -2.98 -0.12 0.00 -1.36 0.00 0.00 55.97 52.06 1kgl s LYS 37 Cb -0.38 -3.77 0.15 0.00 -1.68 0.00 0.00 37.83 32.16 1kgl s LYS 37 CO 0.42 -1.23 1.11 -1.25 -0.76 0.00 0.00 175.35 173.64 1kgl s PRO 38 N -0.84 0.91 -0.23 -1.68 0.04 -1.26 -4.62 135.00 127.32 1kgl s PRO 38 Ca 0.23 0.50 -0.07 0.00 0.04 0.00 0.00 61.00 61.70 1kgl s PRO 38 Cb -0.13 -1.80 -0.03 0.00 0.04 0.00 0.00 34.50 32.59 1kgl s PRO 38 CO -0.09 -2.40 0.05 -0.51 0.04 0.00 0.00 177.00 174.09 1kgl s ASP 39 N -3.68 5.06 -0.44 6.66 1.11 -0.63 -2.41 116.67 122.34 1kgl s ASP 39 Ca 0.64 -0.19 -0.22 0.00 0.18 0.00 0.00 52.55 52.96 1kgl s ASP 39 Cb -0.17 -1.90 0.02 0.00 1.07 0.00 0.00 42.92 41.95 1kgl s ASP 39 CO 0.56 0.01 0.72 -0.54 1.18 0.00 0.00 175.17 177.10 1kgl s LYS 40 N 1.37 3.37 -0.45 8.23 1.02 0.41 -0.43 119.74 133.26 1kgl s LYS 40 Ca 0.05 -0.20 -0.20 0.00 0.02 0.00 0.00 55.97 55.64 1kgl s LYS 40 Cb -0.15 -3.94 0.03 0.00 -0.52 0.00 0.00 37.83 33.26 1kgl s LYS 40 CO 0.03 -1.06 0.60 -2.00 -0.92 0.00 0.00 175.35 172.00 1kgl s GLU 41 N 3.08 3.20 -0.22 1.68 2.12 -0.53 -0.21 118.70 127.81 1kgl s GLU 41 Ca 0.27 -0.58 -0.07 0.00 0.36 0.00 0.00 54.97 54.95 1kgl s GLU 41 Cb -0.13 -3.99 -0.03 0.00 0.26 0.00 0.00 34.13 30.24 1kgl s GLU 41 CO 0.21 -1.04 0.05 0.42 -0.54 0.00 0.00 175.26 174.35 1kgl s ILE 42 N 2.66 4.33 -0.33 -3.70 1.01 -0.15 -1.37 121.20 123.66 1kgl s ILE 42 Ca 0.19 -0.18 -0.03 0.00 0.00 0.00 0.00 60.65 60.63 1kgl s ILE 42 Cb -0.16 -2.99 0.06 0.00 0.01 0.00 0.00 42.46 39.38 1kgl s ILE 42 CO 0.16 0.39 0.06 -0.69 0.00 0.00 0.00 174.94 174.86 1kgl s VAL 43 N 1.12 3.18 -0.28 2.92 1.01 -0.57 -1.92 120.40 125.86 1kgl s VAL 43 Ca 0.04 -1.48 -0.09 0.00 0.00 0.00 0.00 61.98 60.44 1kgl s VAL 43 Cb -0.14 -2.90 -0.03 0.00 0.00 0.00 0.00 36.38 33.31 1kgl s VAL 43 CO 0.03 -0.24 0.14 -1.58 0.00 0.00 0.00 175.10 173.45 1kgl s GLN 44 N 1.25 3.71 -0.14 2.72 0.74 -1.26 -1.04 119.66 125.65 1kgl s GLN 44 Ca -0.02 -0.46 -0.11 0.00 0.05 0.00 0.00 55.36 54.81 1kgl s GLN 44 Cb -0.20 -3.53 -0.04 0.00 1.10 0.00 0.00 33.01 30.34 1kgl s GLN 44 CO -0.01 -0.24 -0.22 -3.47 -0.55 0.00 0.00 175.29 170.80 1kgl n ASP 45 N 5.00 1.71 0.00 6.67 -0.08 0.15 -4.88 116.55 125.12 1kgl n ASP 45 Ca -0.15 0.50 0.00 0.00 -1.51 0.00 0.00 54.79 53.63 1kgl n ASP 45 Cb 0.51 -0.80 0.00 0.00 2.34 0.00 0.00 41.12 43.17 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 1.57 -0.55 4.99 0.27 0.00 -1.26 -4.92 105.19 105.29 1kgl n GLY 46 Ca -0.09 0.82 0.00 0.00 0.00 0.00 0.00 46.02 46.75 1kgl n GLY 46 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1kgl n ASP 47 N 0.00 0.00 -4.70 1.61 5.68 -1.26 -4.95 116.55 112.93 1kgl n ASP 47 Ca 0.00 0.00 -0.42 0.00 -0.50 0.00 0.00 54.79 53.87 1kgl n ASP 47 Cb 0.00 0.00 -0.03 0.00 -1.14 0.00 0.00 41.12 39.95 1kgl n ASP 47 CO 0.00 0.00 0.00 -2.28 -1.33 0.00 0.00 177.20 173.59 1kgl s HIS 48 N 0.00 2.97 -0.06 2.11 2.46 -1.26 -0.68 115.29 120.83 1kgl s HIS 48 Ca 0.00 0.87 -0.03 0.00 0.47 0.00 0.00 55.06 56.37 1kgl s HIS 48 Cb 0.00 -3.66 0.03 0.00 -0.13 0.00 0.00 32.58 28.82 1kgl s HIS 48 CO 0.00 -2.40 0.14 1.41 -2.47 0.00 0.00 174.74 171.42 1kgl s MET 49 N 2.00 0.10 -0.30 2.88 0.00 0.41 -0.68 119.30 123.72 1kgl s MET 49 Ca 0.64 0.33 -0.01 0.00 0.00 0.00 0.00 55.69 56.65 1kgl s MET 49 Cb -0.33 -0.14 0.05 0.00 0.00 0.00 0.00 34.83 34.42 1kgl s MET 49 CO 0.28 -0.14 -0.01 0.42 0.00 0.00 0.00 175.02 175.57 1kgl s ILE 50 N 0.97 2.88 -0.34 10.11 1.01 -0.20 -1.71 121.20 133.91 1kgl s ILE 50 Ca -0.07 -1.43 -0.15 0.00 0.00 0.00 0.00 60.65 59.00 1kgl s ILE 50 Cb -0.10 -2.67 -0.02 0.00 0.01 0.00 0.00 42.46 39.69 1kgl s ILE 50 CO -0.05 -0.11 0.35 -0.63 0.00 0.00 0.00 174.94 174.50 1kgl s ILE 51 N 1.23 5.18 -0.52 2.92 1.01 -0.16 -1.51 121.20 129.36 1kgl s ILE 51 Ca -0.05 0.05 -0.04 0.00 0.00 0.00 0.00 60.65 60.61 1kgl s ILE 51 Cb -0.20 -3.80 0.13 0.00 0.01 0.00 0.00 42.46 38.61 1kgl s ILE 51 CO -0.02 -0.06 0.33 -0.13 0.00 0.00 0.00 174.94 175.07 1kgl s ARG 52 N 1.98 2.34 -0.60 2.79 0.52 -0.47 -0.75 118.95 124.76 1kgl s ARG 52 Ca 0.11 -2.11 -0.23 0.00 -0.52 0.00 0.00 55.73 52.98 1kgl s ARG 52 Cb -0.17 -3.72 0.05 0.00 0.52 0.00 0.00 34.95 31.64 1kgl s ARG 52 CO 0.11 -1.14 0.95 0.99 0.02 0.00 0.00 175.30 176.24 1kgl s THR 53 N 0.68 4.35 -0.34 0.02 2.01 -0.05 -1.46 115.64 120.85 1kgl s THR 53 Ca 0.12 -0.02 -0.12 0.00 0.31 0.00 0.00 61.69 61.97 1kgl s THR 53 Cb -0.22 -4.61 -0.01 0.00 0.01 0.00 0.00 72.50 67.67 1kgl s THR 53 CO -0.04 -1.28 0.23 -0.76 -0.69 0.00 0.00 174.62 172.08 1kgl s LEU 54 N 4.02 4.49 0.07 4.42 1.43 0.43 -0.78 118.68 132.76 1kgl s LEU 54 Ca 0.26 -0.50 0.05 0.00 -1.03 0.00 0.00 54.13 52.92 1kgl s LEU 54 Cb -0.14 -2.11 -0.03 0.00 0.03 0.00 0.00 46.19 43.94 1kgl s LEU 54 CO 0.15 -0.25 -0.15 -0.55 0.23 0.00 0.00 176.35 175.79 1kgl s SER 55 N 1.69 1.72 0.38 2.29 0.15 -1.20 -1.61 113.70 117.12 1kgl s SER 55 Ca 0.06 -0.59 0.28 0.00 0.70 0.00 0.00 55.95 56.39 1kgl s SER 55 Cb -0.17 -0.06 1.30 0.00 -1.71 0.00 0.00 66.02 65.37 1kgl s SER 55 CO 0.09 -0.05 1.83 0.00 1.20 0.00 0.00 173.24 176.32 1kgl h THR 56 N 4.32 0.00 0.06 6.45 1.03 -1.99 -3.08 112.91 119.70 1kgl h THR 56 Ca -0.41 -0.18 -0.00 0.00 -0.01 0.00 0.00 66.41 65.81 1kgl h THR 56 Cb 1.19 0.92 0.00 0.00 -1.07 0.00 0.00 68.15 69.19 1kgl h THR 56 CO 0.41 0.00 -0.03 0.15 -0.01 0.00 0.00 175.52 176.04 1kgl h PHE 57 N 0.00 -0.07 -2.41 0.00 3.04 -2.02 -3.48 116.94 112.00 1kgl h PHE 57 Ca 0.00 -0.00 -0.07 0.00 3.98 0.00 0.00 57.97 61.87 1kgl h PHE 57 Cb 0.24 0.02 -0.23 0.00 2.56 0.00 0.00 35.95 38.54 1kgl h PHE 57 CO 0.00 0.51 -0.12 0.50 -2.02 0.00 0.00 178.31 177.17 1kgl s ARG 58 N -2.71 0.58 -0.24 1.11 3.52 -1.16 -5.15 118.95 114.89 1kgl s ARG 58 Ca -0.13 0.86 -0.17 0.00 -0.13 0.00 0.00 55.73 56.15 1kgl s ARG 58 Cb -0.01 0.18 -0.03 0.00 -1.56 0.00 0.00 34.95 33.53 1kgl s ARG 58 CO 0.49 -0.11 0.47 -0.80 -0.81 0.00 0.00 175.30 174.54 1kgl s ASN 59 N 0.87 6.42 -0.37 -2.12 -0.87 -1.24 -3.26 114.94 114.37 1kgl s ASN 59 Ca -0.05 0.50 -0.04 0.00 -1.57 0.00 0.00 52.86 51.70 1kgl s ASN 59 Cb -0.05 -2.26 0.08 0.00 -0.02 0.00 0.00 41.25 38.99 1kgl s ASN 59 CO -0.07 -0.22 0.14 -0.47 -2.57 0.00 0.00 177.10 173.90 1kgl s TYR 60 N 2.01 3.42 -0.22 2.20 5.04 0.04 -4.97 117.35 124.88 1kgl s TYR 60 Ca 0.20 -2.01 -0.13 0.00 -2.44 0.00 0.00 57.07 52.68 1kgl s TYR 60 Cb -0.15 -2.73 -0.04 0.00 0.35 0.00 0.00 41.96 39.38 1kgl s TYR 60 CO 0.09 -0.87 0.29 0.42 -1.34 0.00 0.00 175.55 174.14 1kgl s ILE 61 N 1.24 5.27 -0.38 3.14 1.09 -1.26 -0.88 121.20 129.43 1kgl s ILE 61 Ca 0.02 0.48 -0.12 0.00 -1.10 0.00 0.00 60.65 59.93 1kgl s ILE 61 Cb -0.21 -3.63 0.03 0.00 -1.06 0.00 0.00 42.46 37.58 1kgl s ILE 61 CO -0.02 0.29 0.23 -0.04 -0.10 0.00 0.00 174.94 175.30 1kgl s MET 62 N 1.18 2.84 -0.34 2.79 -1.94 0.07 -5.00 119.30 118.90 1kgl s MET 62 Ca 0.14 -1.08 -0.07 0.00 -1.71 0.00 0.00 55.69 52.96 1kgl s MET 62 Cb -0.14 -3.78 0.03 0.00 2.01 0.00 0.00 34.83 32.95 1kgl s MET 62 CO 0.06 -0.72 0.12 0.34 -0.01 0.00 0.00 175.02 174.82 1kgl s ASP 63 N 1.58 5.38 0.14 3.03 -1.08 -1.26 -0.99 116.67 123.47 1kgl s ASP 63 Ca 0.02 -1.06 -0.14 0.00 -0.52 0.00 0.00 52.55 50.85 1kgl s ASP 63 Cb -0.19 -1.90 0.02 0.00 -1.46 0.00 0.00 42.92 39.39 1kgl s ASP 63 CO 0.07 -0.32 0.38 0.72 0.52 0.00 0.00 175.17 176.54 1kgl s PHE 64 N 1.45 -0.05 -0.16 -5.34 -0.71 -0.70 -5.03 117.98 107.44 1kgl s PHE 64 Ca -0.00 -0.30 -0.04 0.00 -1.04 0.00 0.00 56.93 55.55 1kgl s PHE 64 Cb -0.19 0.19 -0.03 0.00 -1.21 0.00 0.00 43.02 41.78 1kgl s PHE 64 CO 0.04 -0.72 -0.02 -0.65 -1.34 0.00 0.00 175.22 172.52 1kgl s GLN 65 N -3.85 3.72 -0.01 1.99 -0.21 -1.26 -0.44 119.66 119.59 1kgl s GLN 65 Ca 0.06 -0.49 -0.30 0.00 0.02 0.00 0.00 55.36 54.65 1kgl s GLN 65 Cb 0.02 -2.96 -0.06 0.00 1.00 0.00 0.00 33.01 31.01 1kgl s GLN 65 CO -0.08 0.25 1.50 0.08 -2.12 0.00 0.00 175.29 174.91 1kgl s VAL 66 N 0.36 3.60 0.00 1.09 1.01 0.15 -2.02 120.40 124.59 1kgl s VAL 66 Ca -0.03 0.93 0.00 0.00 0.00 0.00 0.00 61.98 62.88 1kgl s VAL 66 Cb -0.14 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.65 1kgl s VAL 66 CO 0.03 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.71 1kgl n GLY 67 N 3.82 2.60 3.83 4.51 0.00 0.63 -4.92 105.19 115.66 1kgl n GLY 67 Ca 0.15 -0.22 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 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 4.10 -0.26 1.61 -0.14 -0.86 -4.89 119.74 119.31 1kgl s LYS 68 Ca 0.00 0.67 -0.18 0.00 -1.36 0.00 0.00 55.97 55.10 1kgl s LYS 68 Cb 0.00 -2.87 -0.03 0.00 -1.68 0.00 0.00 37.83 33.25 1kgl s LYS 68 CO 0.00 0.42 0.53 -2.00 -0.76 0.00 0.00 175.35 173.54 1kgl s GLU 69 N -2.05 4.08 0.11 1.68 2.12 -1.26 -4.20 118.70 119.18 1kgl s GLU 69 Ca 0.41 0.36 0.07 0.00 0.36 0.00 0.00 54.97 56.17 1kgl s GLU 69 Cb -0.15 -3.65 -0.04 0.00 0.26 0.00 0.00 34.13 30.55 1kgl s GLU 69 CO 0.20 -0.36 -0.19 -0.59 -0.54 0.00 0.00 175.26 173.79 1kgl s PHE 70 N 2.32 1.65 -0.74 5.30 -0.71 -0.31 -4.86 117.98 120.63 1kgl s PHE 70 Ca 0.22 -0.45 -0.26 0.00 -1.04 0.00 0.00 56.93 55.40 1kgl s PHE 70 Cb -0.16 -0.89 0.00 0.00 -1.21 0.00 0.00 43.02 40.77 1kgl s PHE 70 CO 0.09 0.19 1.61 -1.83 -1.34 0.00 0.00 175.22 173.95 1kgl s GLU 71 N -2.10 2.93 -0.57 1.99 -1.05 -1.26 -0.24 118.70 118.40 1kgl s GLU 71 Ca 0.07 0.00 -0.25 0.00 -0.15 0.00 0.00 54.97 54.64 1kgl s GLU 71 Cb -0.09 -4.50 0.04 0.00 -0.44 0.00 0.00 34.13 29.14 1kgl s GLU 71 CO 0.04 -2.54 1.02 -2.00 0.95 0.00 0.00 175.26 172.73 1kgl s GLU 72 N 6.34 3.36 -0.69 -4.83 2.12 -0.17 -4.89 118.70 119.94 1kgl s GLU 72 Ca 0.53 -0.17 -0.27 0.00 0.36 0.00 0.00 54.97 55.42 1kgl s GLU 72 Cb -0.09 -4.06 0.03 0.00 0.26 0.00 0.00 34.13 30.27 1kgl s GLU 72 CO 0.13 -1.59 1.24 0.34 -0.54 0.00 0.00 175.26 174.84 1kgl s ASP 73 N 2.97 6.25 -0.51 -1.70 -1.08 -1.26 -1.41 116.67 119.92 1kgl s ASP 73 Ca 0.33 -0.30 -0.06 0.00 -0.52 0.00 0.00 52.55 52.01 1kgl s ASP 73 Cb -0.11 -2.55 -0.10 0.00 -1.46 0.00 0.00 42.92 38.70 1kgl s ASP 73 CO 0.20 -1.71 3.14 0.18 0.52 0.00 0.00 175.17 177.50 1kgl n LEU 74 N 9.01 6.42 -4.72 -1.34 4.77 -0.14 -4.94 117.00 126.06 1kgl n LEU 74 Ca 0.04 -3.81 -0.41 0.00 -0.03 0.00 0.00 56.01 51.81 1kgl n LEU 74 Cb 0.49 -1.37 -0.04 0.00 -2.33 0.00 0.00 43.42 40.17 1kgl n LEU 74 CO 0.71 1.80 0.55 -0.89 -1.33 0.00 0.00 177.39 178.23 1kgl s THR 75 N -0.10 4.91 0.00 -5.08 2.01 -1.26 -1.38 115.64 114.73 1kgl s THR 75 Ca 0.63 1.77 0.00 0.00 0.31 0.00 0.00 61.69 64.41 1kgl s THR 75 Cb 0.31 -4.19 0.00 0.00 0.01 0.00 0.00 72.50 68.63 1kgl s THR 75 CO -0.09 0.23 0.00 0.61 -0.69 0.00 0.00 174.62 174.68 1kgl n GLY 76 N 2.89 3.04 0.00 4.40 0.00 -1.26 -4.91 105.19 109.35 1kgl n GLY 76 Ca 0.02 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.23 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 -2.44 -0.61 5.41 -0.91 -4.85 119.36 115.97 1kgl n ILE 77 Ca 0.00 0.34 0.04 0.00 1.00 0.00 0.00 62.75 64.12 1kgl n ILE 77 Cb 0.00 -1.13 0.02 0.00 -0.71 0.00 0.00 39.64 37.82 1kgl n ILE 77 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1kgl n ASP 78 N -1.75 0.90 -2.59 4.38 -0.08 -1.10 -4.87 116.55 111.43 1kgl n ASP 78 Ca 0.00 -2.01 -0.18 0.00 -1.51 0.00 0.00 54.79 51.09 1kgl n ASP 78 Cb 0.00 -0.29 -0.00 0.00 2.34 0.00 0.00 41.12 43.17 1kgl n ASP 78 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1kgl n ASP 79 N 0.44 -4.99 -4.66 1.67 9.92 -0.48 -4.98 116.55 113.46 1kgl n ASP 79 Ca 0.05 -0.01 -0.34 0.00 -0.53 0.00 0.00 54.79 53.96 1kgl n ASP 79 Cb 1.10 -4.16 -0.10 0.00 -0.64 0.00 0.00 41.12 37.32 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 -5.23 2.87 -0.45 -1.24 0.52 -1.26 -4.83 118.95 109.35 1kgl s ARG 80 Ca 0.08 -0.49 -0.21 0.00 -0.52 0.00 0.00 55.73 54.59 1kgl s ARG 80 Cb -0.04 -2.71 0.03 0.00 0.52 0.00 0.00 34.95 32.75 1kgl s ARG 80 CO 0.10 0.67 0.69 0.15 0.02 0.00 0.00 175.30 176.93 1kgl s LYS 81 N -1.04 3.30 -0.18 3.54 1.02 -1.26 -0.96 119.74 124.17 1kgl s LYS 81 Ca 0.15 -0.32 -0.05 0.00 0.02 0.00 0.00 55.97 55.76 1kgl s LYS 81 Cb -0.11 -3.96 -0.03 0.00 -0.52 0.00 0.00 37.83 33.21 1kgl s LYS 81 CO 0.04 -1.06 0.01 0.00 -0.92 0.00 0.00 175.35 173.42 1kgl s MET 83 N 0.54 2.65 -0.21 0.00 -1.94 0.16 -1.00 119.30 119.51 1kgl s MET 83 Ca -0.00 0.15 -0.07 0.00 -1.71 0.00 0.00 55.69 54.06 1kgl s MET 83 Cb -0.14 -4.69 -0.03 0.00 2.01 0.00 0.00 34.83 31.98 1kgl s MET 83 CO 0.02 -2.96 0.05 0.99 -0.01 0.00 0.00 175.02 173.11 1kgl s THR 84 N 9.22 4.46 -0.23 2.05 2.01 0.67 -1.16 115.64 132.66 1kgl s THR 84 Ca 0.66 -0.14 -0.01 0.00 0.31 0.00 0.00 61.69 62.52 1kgl s THR 84 Cb -0.10 -3.03 0.03 0.00 0.01 0.00 0.00 72.50 69.41 1kgl s THR 84 CO 0.11 0.41 -0.10 -0.89 -0.69 0.00 0.00 174.62 173.46 1kgl s THR 85 N 0.88 2.64 -0.23 -0.82 2.01 -0.69 -1.16 115.64 118.27 1kgl s THR 85 Ca 0.03 -1.05 -0.06 0.00 0.31 0.00 0.00 61.69 60.92 1kgl s THR 85 Cb -0.14 -2.31 -0.02 0.00 0.01 0.00 0.00 72.50 70.04 1kgl s THR 85 CO 0.02 0.26 0.03 -0.69 -0.69 0.00 0.00 174.62 173.56 1kgl s VAL 86 N 1.30 4.10 0.03 3.82 1.01 -1.26 -1.94 120.40 127.46 1kgl s VAL 86 Ca 0.00 -0.25 0.01 0.00 0.00 0.00 0.00 61.98 61.74 1kgl s VAL 86 Cb -0.16 -2.89 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 1kgl s VAL 86 CO -0.06 0.38 -0.05 -0.44 0.00 0.00 0.00 175.10 174.93 1kgl s SER 87 N 1.38 0.52 -0.32 3.32 0.01 0.02 -0.27 113.70 118.37 1kgl s SER 87 Ca 0.05 -0.54 -0.29 0.00 1.31 0.00 0.00 55.95 56.48 1kgl s SER 87 Cb -0.15 0.08 0.01 0.00 0.21 0.00 0.00 66.02 66.17 1kgl s SER 87 CO 0.02 -0.27 1.13 0.26 0.41 0.00 0.00 173.24 174.80 1kgl s TRP 88 N -1.52 3.02 -1.09 2.43 0.52 -1.26 -0.62 118.94 120.41 1kgl s TRP 88 Ca -0.12 1.09 -0.13 0.00 0.02 0.00 0.00 56.10 56.95 1kgl s TRP 88 Cb -0.09 -3.78 0.20 0.00 -1.15 0.00 0.00 33.47 28.64 1kgl s TRP 88 CO -0.01 -1.04 1.22 0.34 0.02 0.00 0.00 176.95 177.49 1kgl s ASP 89 N 1.96 7.03 1.49 2.95 2.15 0.16 -4.95 116.67 127.45 1kgl s ASP 89 Ca 0.48 -2.96 0.00 0.00 0.43 0.00 0.00 52.55 50.50 1kgl s ASP 89 Cb -0.13 -2.33 0.00 0.00 -0.30 0.00 0.00 42.92 40.16 1kgl s ASP 89 CO 0.18 -0.66 0.00 0.61 -0.17 0.00 0.00 175.17 175.13 1kgl n GLY 90 N 3.96 1.21 0.72 2.66 0.00 -1.26 -2.14 105.19 110.33 1kgl n GLY 90 Ca 0.28 0.30 0.13 0.00 0.00 0.00 0.00 46.02 46.74 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 10.49 2.26 -4.61 1.61 10.43 -1.25 -3.81 116.55 131.67 1kgl n ASP 91 Ca 0.00 -1.74 -0.35 0.00 2.57 0.00 0.00 54.79 55.27 1kgl n ASP 91 Cb 0.00 0.02 -0.10 0.00 1.84 0.00 0.00 41.12 42.88 1kgl n ASP 91 CO 0.00 0.00 0.00 -0.54 -1.07 0.00 0.00 177.20 175.59 1kgl s LYS 92 N -2.03 3.95 -0.58 -1.24 1.02 -0.91 -4.77 119.74 115.18 1kgl s LYS 92 Ca 0.32 -0.34 -0.24 0.00 0.02 0.00 0.00 55.97 55.73 1kgl s LYS 92 Cb 0.20 -3.31 0.05 0.00 -0.52 0.00 0.00 37.83 34.25 1kgl s LYS 92 CO 0.33 0.16 0.97 -1.17 -0.92 0.00 0.00 175.35 174.71 1kgl s LEU 93 N 0.71 4.10 -0.14 3.17 2.96 -0.09 -0.67 118.68 128.72 1kgl s LEU 93 Ca 0.04 -0.47 -0.02 0.00 -0.22 0.00 0.00 54.13 53.46 1kgl s LEU 93 Cb -0.13 -2.74 -0.02 0.00 0.50 0.00 0.00 46.19 43.79 1kgl s LEU 93 CO 0.02 -1.31 -0.06 -1.10 -1.32 0.00 0.00 176.35 172.58 1kgl s GLN 94 N 4.08 3.46 -0.03 1.98 -0.21 0.21 -0.80 119.66 128.35 1kgl s GLN 94 Ca 0.29 -0.56 0.05 0.00 0.02 0.00 0.00 55.36 55.16 1kgl s GLN 94 Cb -0.13 -2.80 -0.01 0.00 1.00 0.00 0.00 33.01 31.07 1kgl s GLN 94 CO 0.17 0.31 -0.18 0.00 -2.12 0.00 0.00 175.29 173.47 1kgl s VAL 96 N -0.25 3.12 -0.64 0.00 0.11 -0.82 -1.33 120.40 120.60 1kgl s VAL 96 Ca 0.03 -0.62 -0.13 0.00 -2.93 0.00 0.00 61.98 58.33 1kgl s VAL 96 Cb -0.09 -2.34 0.16 0.00 -1.53 0.00 0.00 36.38 32.58 1kgl s VAL 96 CO 0.01 0.50 0.57 -1.10 -3.33 0.00 0.00 175.10 171.74 1kgl s GLN 97 N 0.68 3.08 -0.17 1.54 -0.21 -0.41 -1.70 119.66 122.46 1kgl s GLN 97 Ca -0.05 -2.08 -0.26 0.00 0.02 0.00 0.00 55.36 52.99 1kgl s GLN 97 Cb -0.15 -4.22 -0.01 0.00 1.00 0.00 0.00 33.01 29.62 1kgl s GLN 97 CO 0.02 -1.27 0.86 0.15 -2.12 0.00 0.00 175.29 172.93 1kgl s LYS 98 N 0.86 4.30 0.00 2.91 1.02 -0.31 -4.61 119.74 123.91 1kgl s LYS 98 Ca 0.10 1.07 0.00 0.00 0.02 0.00 0.00 55.97 57.16 1kgl s LYS 98 Cb -0.21 -3.58 0.00 0.00 -0.52 0.00 0.00 37.83 33.52 1kgl s LYS 98 CO -0.03 -0.36 0.00 0.41 -0.92 0.00 0.00 175.35 174.46 1kgl n GLY 99 N 3.44 -0.97 0.04 -3.33 0.00 -1.26 -0.66 105.19 102.43 1kgl n GLY 99 Ca 0.05 0.35 0.12 0.00 0.00 0.00 0.00 46.02 46.55 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 0.17 -4.17 1.61 4.71 -1.26 -4.92 120.64 116.78 1kgl n GLU 100 Ca 0.00 0.05 -0.18 0.00 -0.01 0.00 0.00 57.16 57.02 1kgl n GLU 100 Cb 0.00 -1.60 -0.12 0.00 -1.01 0.00 0.00 31.44 28.71 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 -3.10 0.77 -0.35 3.49 -0.14 -1.26 -5.13 119.74 114.02 1kgl s LYS 101 Ca 0.08 -0.90 -0.27 0.00 -1.36 0.00 0.00 55.97 53.52 1kgl s LYS 101 Cb 0.15 -0.74 0.02 0.00 -1.68 0.00 0.00 37.83 35.58 1kgl s LYS 101 CO 0.71 0.16 0.99 -2.00 -0.76 0.00 0.00 175.35 174.45 1kgl s GLU 102 N -1.65 3.93 -0.32 1.68 2.12 -1.26 -4.05 118.70 119.15 1kgl s GLU 102 Ca -0.03 0.77 -0.01 0.00 0.36 0.00 0.00 54.97 56.06 1kgl s GLU 102 Cb -0.10 -3.78 -0.01 0.00 0.26 0.00 0.00 34.13 30.51 1kgl s GLU 102 CO 0.02 -0.94 0.27 0.41 -0.54 0.00 0.00 175.26 174.48 1kgl n GLY 103 N 4.21 0.25 3.57 -1.50 0.00 -1.26 -3.22 105.19 107.24 1kgl n GLY 103 Ca 0.09 -0.22 -0.35 0.00 0.00 0.00 0.00 46.02 45.54 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 -4.05 3.84 0.00 1.61 3.52 -1.26 -4.06 118.95 118.55 1kgl s ARG 104 Ca 0.04 -0.41 0.00 0.00 -0.13 0.00 0.00 55.73 55.23 1kgl s ARG 104 Cb -0.01 -3.15 0.00 0.00 -1.56 0.00 0.00 34.95 30.23 1kgl s ARG 104 CO 0.21 0.18 0.00 0.41 -0.81 0.00 0.00 175.30 175.29 1kgl n GLY 105 N 3.78 -1.19 3.36 8.12 0.00 -1.05 -1.29 105.19 116.91 1kgl n GLY 105 Ca -0.17 -0.83 -0.12 0.00 0.00 0.00 0.00 46.02 44.91 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 -0.34 -0.08 1.61 1.48 -0.44 -0.44 118.94 117.73 1kgl s TRP 106 Ca 0.00 0.20 0.00 0.00 -1.06 0.00 0.00 56.10 55.25 1kgl s TRP 106 Cb 0.00 0.33 0.02 0.00 -1.16 0.00 0.00 33.47 32.66 1kgl s TRP 106 CO 0.00 -0.68 -0.06 0.99 -4.06 0.00 0.00 176.95 173.13 1kgl s THR 107 N -3.13 0.81 -0.06 0.66 2.01 -0.03 -0.17 115.64 115.73 1kgl s THR 107 Ca -0.01 -0.21 0.04 0.00 0.31 0.00 0.00 61.69 61.82 1kgl s THR 107 Cb 0.00 -0.84 -0.00 0.00 0.01 0.00 0.00 72.50 71.67 1kgl s THR 107 CO -0.07 0.31 -0.20 -1.58 -0.69 0.00 0.00 174.62 172.40 1kgl s GLN 108 N 1.39 2.14 0.26 4.92 0.74 0.02 -0.75 119.66 128.38 1kgl s GLN 108 Ca -0.02 -0.70 -0.10 0.00 0.05 0.00 0.00 55.36 54.59 1kgl s GLN 108 Cb -0.13 -1.79 -0.01 0.00 1.10 0.00 0.00 33.01 32.17 1kgl s GLN 108 CO -0.03 0.25 0.44 1.67 -0.55 0.00 0.00 175.29 177.06 1kgl s TRP 109 N 0.10 0.58 -0.15 1.67 -2.14 -0.19 -0.91 118.94 117.90 1kgl s TRP 109 Ca -0.07 -0.91 0.00 0.00 2.66 0.00 0.00 56.10 57.79 1kgl s TRP 109 Cb -0.13 0.06 -0.00 0.00 -3.10 0.00 0.00 33.47 30.29 1kgl s TRP 109 CO 0.04 -0.98 -0.15 0.42 -2.66 0.00 0.00 176.95 173.61 1kgl s ILE 110 N -3.85 2.69 -0.73 0.66 1.01 -1.26 -0.75 121.20 118.97 1kgl s ILE 110 Ca 0.26 -0.77 -0.09 0.00 0.00 0.00 0.00 60.65 60.05 1kgl s ILE 110 Cb 0.00 -2.13 0.19 0.00 0.01 0.00 0.00 42.46 40.54 1kgl s ILE 110 CO 0.11 0.52 0.61 -1.61 0.00 0.00 0.00 174.94 174.57 1kgl s GLU 111 N 0.71 3.12 6.13 2.79 2.02 0.47 -4.95 118.70 128.99 1kgl s GLU 111 Ca -0.07 -2.46 0.00 0.00 0.02 0.00 0.00 54.97 52.46 1kgl s GLU 111 Cb -0.16 -4.12 0.00 0.00 0.10 0.00 0.00 34.13 29.96 1kgl s GLU 111 CO 0.01 -1.24 0.00 0.41 0.02 0.00 0.00 175.26 174.46 1kgl n GLY 112 N 3.81 1.65 0.52 -1.39 0.00 -1.26 -1.73 105.19 106.80 1kgl n GLY 112 Ca 0.10 -0.09 0.10 0.00 0.00 0.00 0.00 46.02 46.13 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 10.50 1.56 -4.43 1.61 5.75 -1.26 -4.98 116.55 125.30 1kgl n ASP 113 Ca 0.00 -1.74 -0.34 0.00 -0.01 0.00 0.00 54.79 52.70 1kgl n ASP 113 Cb 0.00 -0.12 -0.13 0.00 -1.03 0.00 0.00 41.12 39.84 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 -1.77 3.55 -0.21 0.11 2.02 -0.70 -1.29 118.70 120.41 1kgl s GLU 114 Ca 0.30 -0.57 -0.22 0.00 0.02 0.00 0.00 54.97 54.50 1kgl s GLU 114 Cb 0.16 -2.92 -0.02 0.00 0.10 0.00 0.00 34.13 31.45 1kgl s GLU 114 CO 0.24 0.10 0.71 -1.17 0.02 0.00 0.00 175.26 175.16 1kgl s LEU 115 N 0.73 4.12 -0.21 1.80 2.96 -0.07 -0.40 118.68 127.62 1kgl s LEU 115 Ca -0.02 0.92 -0.03 0.00 -0.22 0.00 0.00 54.13 54.78 1kgl s LEU 115 Cb -0.15 -3.01 -0.00 0.00 0.50 0.00 0.00 46.19 43.53 1kgl s LEU 115 CO 0.02 -0.36 -0.07 -1.00 -1.32 0.00 0.00 176.35 173.61 1kgl s HIS 116 N 2.25 2.92 -0.14 5.38 3.76 0.08 -0.90 115.29 128.64 1kgl s HIS 116 Ca 0.31 -1.07 0.02 0.00 -0.15 0.00 0.00 55.06 54.17 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 0.10 -0.59 -0.20 -1.17 -0.85 0.00 0.00 174.74 172.03 1kgl s LEU 117 N 1.43 1.99 -0.26 0.89 2.96 -0.53 -1.02 118.68 124.13 1kgl s LEU 117 Ca 0.05 -0.56 -0.11 0.00 -0.22 0.00 0.00 54.13 53.29 1kgl s LEU 117 Cb -0.14 -1.35 -0.05 0.00 0.50 0.00 0.00 46.19 45.15 1kgl s LEU 117 CO -0.05 0.04 0.19 -1.61 -1.32 0.00 0.00 176.35 173.60 1kgl s GLU 118 N 0.98 4.00 -0.10 1.98 2.02 0.07 -0.71 118.70 126.94 1kgl s GLU 118 Ca -0.04 -0.28 0.02 0.00 0.02 0.00 0.00 54.97 54.68 1kgl s GLU 118 Cb -0.15 -3.61 -0.02 0.00 0.10 0.00 0.00 34.13 30.45 1kgl s GLU 118 CO -0.04 -0.09 -0.16 -1.64 0.02 0.00 0.00 175.26 173.34 1kgl s MET 119 N 1.51 3.04 -0.06 1.61 -1.94 0.09 -0.85 119.30 122.70 1kgl s MET 119 Ca 0.08 -0.73 0.06 0.00 -1.71 0.00 0.00 55.69 53.38 1kgl s MET 119 Cb -0.15 -2.48 -0.01 0.00 2.01 0.00 0.00 34.83 34.20 1kgl s MET 119 CO 0.09 0.33 -0.24 1.03 -0.01 0.00 0.00 175.02 176.21 1kgl s ARG 120 N 0.03 2.63 -0.10 2.03 0.52 0.42 -0.33 118.95 124.15 1kgl s ARG 120 Ca -0.06 -0.89 -0.04 0.00 -0.52 0.00 0.00 55.73 54.22 1kgl s ARG 120 Cb -0.15 -2.20 0.05 0.00 0.52 0.00 0.00 34.95 33.18 1kgl s ARG 120 CO 0.05 0.36 0.21 0.00 0.02 0.00 0.00 175.30 175.94 1kgl s ALA 121 N -0.11 -0.42 -1.52 2.13 0.00 -0.92 -2.54 121.76 118.39 1kgl s ALA 121 Ca -0.05 0.83 -0.13 0.00 0.00 0.00 0.00 51.96 52.60 1kgl s ALA 121 Cb -0.14 -0.76 0.08 0.00 0.00 0.00 0.00 23.12 22.29 1kgl s ALA 121 CO 0.04 -0.41 1.00 0.39 0.00 0.00 0.00 175.76 176.78 1kgl n GLU 122 N 4.82 -5.72 -0.14 0.00 -0.58 -1.20 -1.30 120.64 116.52 1kgl n GLU 122 Ca -0.15 0.62 0.00 0.00 -0.42 0.00 0.00 57.16 57.21 1kgl n GLU 122 Cb 0.51 -5.52 0.00 0.00 -0.57 0.00 0.00 31.44 25.86 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 -1.72 1.78 3.60 0.62 0.00 -1.25 -5.03 105.19 103.19 1kgl n GLY 123 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.44 5.03 -0.23 1.61 1.01 -0.42 -5.05 120.40 119.91 1kgl s VAL 124 Ca 0.00 0.69 -0.13 0.00 0.00 0.00 0.00 61.98 62.54 1kgl s VAL 124 Cb 0.00 -3.89 -0.04 0.00 0.00 0.00 0.00 36.38 32.44 1kgl s VAL 124 CO 0.00 -0.04 0.29 -0.89 0.00 0.00 0.00 175.10 174.46 1kgl s THR 125 N 2.38 5.26 -0.17 3.92 2.01 -1.26 -2.16 115.64 125.62 1kgl s THR 125 Ca 0.21 0.45 -0.13 0.00 0.31 0.00 0.00 61.69 62.53 1kgl s THR 125 Cb -0.15 -3.63 -0.05 0.00 0.01 0.00 0.00 72.50 68.68 1kgl s THR 125 CO 0.11 0.27 0.25 0.00 -0.69 0.00 0.00 174.62 174.56 1kgl s LYS 127 N 0.48 4.11 -0.18 0.00 1.02 -1.26 -0.73 119.74 123.18 1kgl s LYS 127 Ca 0.14 -0.11 -0.02 0.00 0.02 0.00 0.00 55.97 55.99 1kgl s LYS 127 Cb -0.12 -3.53 -0.01 0.00 -0.52 0.00 0.00 37.83 33.65 1kgl s LYS 127 CO 0.02 0.04 -0.09 -0.65 -0.92 0.00 0.00 175.35 173.76 1kgl s GLN 128 N 1.10 3.35 -0.11 1.68 -0.21 0.11 -1.15 119.66 124.43 1kgl s GLN 128 Ca 0.11 -0.66 -0.00 0.00 0.02 0.00 0.00 55.36 54.83 1kgl s GLN 128 Cb -0.14 -2.84 -0.02 0.00 1.00 0.00 0.00 33.01 31.01 1kgl s GLN 128 CO 0.05 -0.04 -0.09 0.08 -2.12 0.00 0.00 175.29 173.17 1kgl s VAL 129 N 1.04 3.44 0.08 1.09 1.01 -0.51 -1.46 120.40 125.10 1kgl s VAL 129 Ca -0.00 -0.54 0.02 0.00 0.00 0.00 0.00 61.98 61.46 1kgl s VAL 129 Cb -0.15 -2.44 -0.04 0.00 0.00 0.00 0.00 36.38 33.75 1kgl s VAL 129 CO -0.01 0.54 -0.07 -0.36 0.00 0.00 0.00 175.10 175.20 1kgl s PHE 130 N -0.06 0.86 -0.09 5.22 0.40 -0.08 -0.18 117.98 124.05 1kgl s PHE 130 Ca -0.01 -0.76 0.02 0.00 -0.60 0.00 0.00 56.93 55.58 1kgl s PHE 130 Cb -0.14 -0.50 0.02 0.00 0.51 0.00 0.00 43.02 42.91 1kgl s PHE 130 CO 0.03 -0.11 -0.12 0.21 0.70 0.00 0.00 175.22 175.93 1kgl s LYS 131 N -3.07 1.82 -0.04 0.44 2.36 0.61 -0.89 119.74 120.97 1kgl s LYS 131 Ca 0.05 -0.43 -0.30 0.00 -2.55 0.00 0.00 55.97 52.75 1kgl s LYS 131 Cb -0.00 -1.58 -0.05 0.00 -1.05 0.00 0.00 37.83 35.14 1kgl s LYS 131 CO -0.03 -0.06 1.51 0.21 1.55 0.00 0.00 175.35 178.54 1kgl s LYS 132 N 0.96 4.22 -0.06 4.03 2.20 -0.41 -1.01 119.74 129.67 1kgl s LYS 132 Ca -0.08 2.05 0.01 0.00 -0.36 0.00 0.00 55.97 57.58 1kgl s LYS 132 Cb -0.15 -3.78 -0.05 0.00 -1.51 0.00 0.00 37.83 32.35 1kgl s LYS 132 CO -0.00 -0.73 -0.04 1.33 -0.36 0.00 0.00 175.35 175.55 1kgl n VAL 133 N 5.13 0.37 -1.36 4.02 0.24 -0.12 -4.98 118.33 121.62 1kgl n VAL 133 Ca 0.15 -0.16 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1kgl n VAL 133 Cb 0.43 -0.75 0.00 0.00 -1.47 0.00 0.00 33.84 32.05 1kgl n VAL 133 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26