#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgj s GLN 2 N 0.00 1.91 -0.13 1.09 -0.21 -1.26 -5.11 119.66 115.94 2kgj s GLN 2 Ca 0.00 -1.08 -0.24 0.00 0.02 0.00 0.00 55.36 54.07 2kgj s GLN 2 Cb 0.00 -2.11 -0.03 0.00 1.00 0.00 0.00 33.01 31.87 2kgj s GLN 2 CO 0.00 0.52 0.74 -1.25 -2.12 0.00 0.00 175.29 173.18 2kgj s PRO 3 N -1.60 4.34 0.66 2.91 0.04 -1.26 -5.03 135.00 135.07 2kgj s PRO 3 Ca 0.15 0.89 -0.15 0.00 0.04 0.00 0.00 61.00 61.93 2kgj s PRO 3 Cb -0.10 -3.52 0.00 0.00 0.04 0.00 0.00 34.50 30.91 2kgj s PRO 3 CO 0.06 -0.16 1.11 1.14 0.04 0.00 0.00 177.00 179.19 2kgj s GLN 4 N 1.56 2.79 -0.06 4.56 -2.07 -1.26 -4.69 119.66 120.48 2kgj s GLN 4 Ca 0.36 1.36 0.03 0.00 -1.82 0.00 0.00 55.36 55.29 2kgj s GLN 4 Cb -0.17 -1.95 -0.02 0.00 -1.09 0.00 0.00 33.01 29.78 2kgj s GLN 4 CO 0.15 -1.26 -0.14 1.03 -1.32 0.00 0.00 175.29 173.75 2kgj s ARG 5 N -4.17 2.64 -0.04 9.60 0.52 0.46 0.41 118.95 128.37 2kgj s ARG 5 Ca 0.66 -0.69 0.07 0.00 -0.52 0.00 0.00 55.73 55.25 2kgj s ARG 5 Cb -0.20 -2.42 -0.01 0.00 0.52 0.00 0.00 34.95 32.83 2kgj s ARG 5 CO 0.43 0.57 -0.25 0.99 0.02 0.00 0.00 175.30 177.06 2kgj s THR 6 N -0.58 1.97 -0.37 0.02 2.01 0.14 -0.99 115.64 117.85 2kgj s THR 6 Ca 0.08 -1.05 -0.13 0.00 0.31 0.00 0.00 61.69 60.91 2kgj s THR 6 Cb -0.11 -1.65 0.01 0.00 0.01 0.00 0.00 72.50 70.75 2kgj s THR 6 CO 0.01 0.55 0.24 -0.60 -0.69 0.00 0.00 174.62 174.14 2kgj s ARG 7 N -0.37 3.09 -0.14 4.92 3.52 0.44 -1.00 118.95 129.41 2kgj s ARG 7 Ca 0.03 -0.92 -0.04 0.00 -0.13 0.00 0.00 55.73 54.68 2kgj s ARG 7 Cb -0.11 -3.82 -0.03 0.00 -1.56 0.00 0.00 34.95 29.43 2kgj s ARG 7 CO 0.01 -0.63 -0.00 0.71 -0.81 0.00 0.00 175.30 174.59 2kgj s TYR 8 N 1.64 3.13 -0.16 5.12 2.02 -1.22 -1.37 117.35 126.51 2kgj s TYR 8 Ca 0.04 -0.04 -0.11 0.00 -0.37 0.00 0.00 57.07 56.60 2kgj s TYR 8 Cb -0.18 -1.93 -0.05 0.00 -0.40 0.00 0.00 41.96 39.40 2kgj s TYR 8 CO 0.09 0.19 0.20 -1.12 -1.57 0.00 0.00 175.55 173.34 2kgj s SER 9 N -0.07 6.36 -0.00 2.29 0.01 0.72 -3.05 113.70 119.95 2kgj s SER 9 Ca 0.04 0.41 -0.03 0.00 1.31 0.00 0.00 55.95 57.68 2kgj s SER 9 Cb -0.13 -2.13 -0.00 0.00 0.21 0.00 0.00 66.02 63.97 2kgj s SER 9 CO 0.02 0.20 0.06 0.27 0.41 0.00 0.00 173.24 174.20 2kgj s ILE 10 N 0.04 0.07 0.01 1.44 -5.25 0.18 0.11 121.20 117.80 2kgj s ILE 10 Ca 0.13 -0.57 0.01 0.00 -0.99 0.00 0.00 60.65 59.23 2kgj s ILE 10 Cb -0.12 -0.28 -0.01 0.00 2.95 0.00 0.00 42.46 45.00 2kgj s ILE 10 CO 0.02 -0.31 -0.03 0.27 -1.79 0.00 0.00 174.94 173.10 2kgj s ILE 11 N -0.99 0.22 -0.34 8.37 -4.36 -0.38 -4.67 121.20 119.04 2kgj s ILE 11 Ca -0.11 -0.32 -0.15 0.00 -0.26 0.00 0.00 60.65 59.81 2kgj s ILE 11 Cb -0.06 -0.23 -0.01 0.00 1.25 0.00 0.00 42.46 43.40 2kgj s ILE 11 CO 0.00 -0.07 0.35 -1.58 0.24 0.00 0.00 174.94 173.88 2kgj s GLN 12 N -0.42 3.57 0.06 0.37 0.74 -1.26 -1.51 119.66 121.22 2kgj s GLN 12 Ca -0.03 -0.43 -0.02 0.00 0.05 0.00 0.00 55.36 54.94 2kgj s GLN 12 Cb -0.03 -3.80 -0.04 0.00 1.10 0.00 0.00 33.01 30.24 2kgj s GLN 12 CO -0.00 -0.50 0.24 0.95 -0.55 0.00 0.00 175.29 175.43 2kgj s THR 13 N 1.98 5.35 0.26 -0.34 -4.23 0.14 -0.69 115.64 118.11 2kgj s THR 13 Ca 0.11 -0.23 0.02 0.00 -1.18 0.00 0.00 61.69 60.41 2kgj s THR 13 Cb -0.17 -3.61 0.02 0.00 1.34 0.00 0.00 72.50 70.08 2kgj s THR 13 CO 0.11 0.17 1.64 0.11 -0.54 0.00 0.00 174.62 176.12 2kgj h LYS 14 N 3.23 0.41 -3.67 3.99 1.79 -1.86 -2.73 116.57 117.74 2kgj h LYS 14 Ca -0.46 -0.20 -0.12 0.00 -2.18 0.00 0.00 60.65 57.68 2kgj h LYS 14 Cb 1.17 -0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 31.75 2kgj h LYS 14 CO 0.73 0.75 -0.05 0.95 -1.08 0.00 0.00 179.45 180.75 2kgj s THR 15 N -4.20 0.00 0.39 -0.16 -4.23 -1.26 -4.72 115.64 101.46 2kgj s THR 15 Ca -0.06 -1.38 0.23 0.00 -1.18 0.00 0.00 61.69 59.30 2kgj s THR 15 Cb 0.13 -2.49 0.24 0.00 1.34 0.00 0.00 72.50 71.72 2kgj s THR 15 CO 0.80 0.00 2.00 -0.08 -0.54 0.00 0.00 174.62 176.80 2kgj h GLU 16 N 2.14 0.00 -0.49 3.99 4.81 -1.95 -1.68 114.58 121.39 2kgj h GLU 16 Ca -0.28 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 58.96 2kgj h GLU 16 Cb 1.25 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.60 2kgj h GLU 16 CO 0.37 0.18 0.32 0.22 -0.73 0.00 0.00 179.01 179.36 2kgj h ASP 17 N 0.00 0.54 -0.33 1.04 1.82 -2.00 -0.52 116.42 116.97 2kgj h ASP 17 Ca -0.00 -0.01 -0.05 0.00 -0.39 0.00 0.00 57.03 56.58 2kgj h ASP 17 Cb 0.41 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 40.28 2kgj h ASP 17 CO 0.02 0.38 0.02 -0.33 -1.61 0.00 0.00 179.24 177.73 2kgj h GLU 18 N 0.64 0.57 -0.34 0.28 4.39 -1.78 -2.72 114.58 115.62 2kgj h GLU 18 Ca 0.19 -0.17 0.05 0.00 0.34 0.00 0.00 59.36 59.76 2kgj h GLU 18 Cb -0.04 -0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 28.51 2kgj h GLU 18 CO -0.06 0.68 0.09 0.00 -1.16 0.00 0.00 179.01 178.56 2kgj h ALA 19 N 0.87 0.38 -0.26 3.43 0.00 -0.71 0.36 119.26 123.32 2kgj h ALA 19 Ca 0.10 0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 2kgj h ALA 19 Cb 0.41 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 2kgj h ALA 19 CO 0.01 -0.31 -0.06 0.87 0.00 0.00 0.00 179.25 179.76 2kgj h LYS 20 N 0.22 0.41 -0.26 0.00 6.56 -1.14 0.39 116.57 122.76 2kgj h LYS 20 Ca 0.16 -0.09 -0.16 0.00 -1.06 0.00 0.00 60.65 59.50 2kgj h LYS 20 Cb 0.16 -0.06 0.00 0.00 -0.57 0.00 0.00 32.23 31.76 2kgj h LYS 20 CO -0.19 0.49 -0.46 0.00 -2.06 0.00 0.00 179.45 177.24 2kgj h ALA 21 N 1.55 0.40 -0.02 3.86 0.00 -0.92 -2.60 119.26 121.52 2kgj h ALA 21 Ca 0.08 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.50 2kgj h ALA 21 Cb 0.36 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.08 2kgj h ALA 21 CO 0.02 0.55 -0.05 0.28 0.00 0.00 0.00 179.25 180.04 2kgj h VAL 22 N 0.50 1.44 0.00 0.00 2.07 0.06 -3.07 116.25 117.25 2kgj h VAL 22 Ca 0.02 -1.39 -0.03 0.00 0.82 0.00 0.00 66.70 66.12 2kgj h VAL 22 Cb 1.06 2.32 -0.00 0.00 -1.52 0.00 0.00 31.29 33.15 2kgj h VAL 22 CO 0.10 0.37 -0.13 0.17 0.02 0.00 0.00 177.57 178.10 2kgj h LEU 23 N -0.47 0.00 -0.08 2.57 8.10 -0.33 -1.20 115.31 123.90 2kgj h LEU 23 Ca 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.98 2kgj h LEU 23 Cb 0.63 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.84 2kgj h LEU 23 CO 0.01 0.13 0.00 -0.78 -4.11 0.00 0.00 178.44 173.69 2kgj h ASP 24 N 0.00 0.13 -0.37 0.17 1.82 -1.44 0.12 116.42 116.85 2kgj h ASP 24 Ca -0.00 -0.29 -0.06 0.00 -0.39 0.00 0.00 57.03 56.29 2kgj h ASP 24 Cb 0.25 -0.03 -0.01 0.00 0.68 0.00 0.00 39.33 40.21 2kgj h ASP 24 CO 0.02 0.39 -0.00 -0.08 -1.61 0.00 0.00 179.24 177.95 2kgj h GLU 25 N -0.14 0.65 0.00 0.28 4.57 -1.33 -2.59 114.58 116.02 2kgj h GLU 25 Ca 0.02 -0.21 0.00 0.00 -1.18 0.00 0.00 59.36 57.99 2kgj h GLU 25 Cb 0.32 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.85 2kgj h GLU 25 CO 0.00 0.76 0.00 1.37 -1.18 0.00 0.00 179.01 179.96 2kgj h LEU 26 N 0.47 0.00 -0.63 1.64 8.10 -1.21 -2.37 115.31 121.31 2kgj h LEU 26 Ca 0.10 0.00 -0.08 0.00 0.11 0.00 0.00 57.88 58.02 2kgj h LEU 26 Cb 0.47 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.68 2kgj h LEU 26 CO 0.02 0.00 -0.37 0.78 -4.11 0.00 0.00 178.44 174.76 2kgj h ASN 27 N 0.00 0.00 0.94 0.17 2.35 -0.37 -1.34 115.58 117.33 2kgj h ASN 27 Ca 0.00 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.70 2kgj h ASN 27 Cb 0.64 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.00 2kgj h ASN 27 CO 0.00 0.37 -0.25 0.11 -1.65 0.00 0.00 177.43 176.00 2kgj h LYS 28 N 0.00 0.00 0.00 0.81 1.79 -1.15 -3.47 116.57 114.55 2kgj h LYS 28 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 2kgj h LYS 28 Cb 1.03 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.68 2kgj h LYS 28 CO 0.05 0.25 0.00 0.41 -1.08 0.00 0.00 179.45 179.08 2kgj n GLY 29 N 0.20 0.48 0.05 3.86 0.00 -0.51 -4.99 105.19 104.28 2kgj n GLY 29 Ca 0.00 -0.89 -0.03 0.00 0.00 0.00 0.00 46.02 45.10 2kgj n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kgj n GLY 30 N -1.80 -0.80 2.64 -0.02 0.00 -1.24 -4.94 105.19 99.03 2kgj n GLY 30 Ca 0.00 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.68 2kgj n GLY 30 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kgj s ASP 31 N -4.93 1.75 -0.08 1.61 -1.08 -1.26 -4.98 116.67 107.69 2kgj s ASP 31 Ca -0.09 -0.27 -0.12 0.00 -0.52 0.00 0.00 52.55 51.54 2kgj s ASP 31 Cb 0.01 -0.18 -0.28 0.00 -1.46 0.00 0.00 42.92 41.01 2kgj s ASP 31 CO 0.14 -0.30 0.56 0.15 0.52 0.00 0.00 175.17 176.24 2kgj h PHE 32 N 8.43 0.57 -0.61 -5.34 3.04 -1.92 -3.37 116.94 117.74 2kgj h PHE 32 Ca -0.14 -0.42 0.04 0.00 3.98 0.00 0.00 57.97 61.44 2kgj h PHE 32 Cb 1.14 -0.02 -0.03 0.00 2.56 0.00 0.00 35.95 39.59 2kgj h PHE 32 CO 0.31 1.67 0.41 0.00 -2.02 0.00 0.00 178.31 178.67 2kgj h ALA 33 N 0.04 1.70 -0.53 2.41 0.00 -1.94 -0.68 119.26 120.26 2kgj h ALA 33 Ca -0.35 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.44 2kgj h ALA 33 Cb 1.97 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 19.55 2kgj h ALA 33 CO 0.11 0.22 -0.03 0.00 0.00 0.00 0.00 179.25 179.56 2kgj h ALA 34 N 1.65 0.95 -0.42 0.00 0.00 -1.94 -0.50 119.26 119.00 2kgj h ALA 34 Ca 0.25 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 2kgj h ALA 34 Cb 0.13 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2kgj h ALA 34 CO -0.07 0.63 -0.04 -0.07 0.00 0.00 0.00 179.25 179.70 2kgj h LEU 35 N 0.84 0.67 -0.47 0.00 3.38 -1.33 -2.69 115.31 115.71 2kgj h LEU 35 Ca 0.15 -0.17 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 2kgj h LEU 35 Cb 0.54 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 2kgj h LEU 35 CO 0.03 0.77 -0.11 0.00 0.09 0.00 0.00 178.44 179.21 2kgj h ALA 36 N 1.31 0.65 -0.14 1.53 0.00 -0.53 -3.32 119.26 118.75 2kgj h ALA 36 Ca 0.12 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.64 2kgj h ALA 36 Cb 0.47 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 2kgj h ALA 36 CO 0.02 0.55 -0.13 0.87 0.00 0.00 0.00 179.25 180.56 2kgj h LYS 37 N 0.76 0.35 0.00 0.00 1.79 -0.83 -3.26 116.57 115.37 2kgj h LYS 37 Ca 0.12 -0.18 -0.00 0.00 -2.18 0.00 0.00 60.65 58.41 2kgj h LYS 37 Cb 0.67 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.32 2kgj h LYS 37 CO 0.05 0.73 -0.00 0.93 -1.08 0.00 0.00 179.45 180.07 2kgj h GLU 38 N -0.02 0.00 0.00 3.15 3.07 -1.58 -3.41 114.58 115.79 2kgj h GLU 38 Ca 0.02 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 58.82 2kgj h GLU 38 Cb 0.66 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.55 2kgj h GLU 38 CO 0.03 0.06 -2.06 0.36 -1.40 0.00 0.00 179.01 176.01 2kgj n LYS 39 N -4.77 0.67 -2.22 2.33 0.00 -1.25 -4.99 118.16 107.93 2kgj n LYS 39 Ca -0.01 -0.16 -0.37 0.00 -0.00 0.00 0.00 58.31 57.77 2kgj n LYS 39 Cb 0.03 -1.51 -0.01 0.00 -0.00 0.00 0.00 35.03 33.54 2kgj n LYS 39 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kgj s SER 40 N -4.67 6.11 0.00 -5.58 0.15 -1.23 -4.76 113.70 103.71 2kgj s SER 40 Ca -0.08 2.34 0.31 0.00 0.70 0.00 0.00 55.95 59.21 2kgj s SER 40 Cb 0.12 -2.61 1.69 0.00 -1.71 0.00 0.00 66.02 63.52 2kgj s SER 40 CO 0.88 -0.96 2.10 0.00 1.20 0.00 0.00 173.24 176.46 2kgj n ALA 41 N -0.53 2.66 0.31 5.45 0.00 0.14 -3.76 120.51 124.78 2kgj n ALA 41 Ca 0.07 -0.26 0.14 0.00 0.00 0.00 0.00 53.44 53.39 2kgj n ALA 41 Cb 0.48 -1.43 0.62 0.00 0.00 0.00 0.00 19.45 19.11 2kgj n ALA 41 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 2kgj h ASP 42 N 0.57 0.00 0.00 0.00 3.58 -1.82 -3.41 116.42 115.34 2kgj h ASP 42 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kgj h ASP 42 Cb 0.12 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.17 2kgj h ASP 42 CO 0.00 0.00 0.20 0.16 -2.88 0.00 0.00 179.24 176.72 2kgj h ILE 43 N 0.00 0.00 -0.87 2.25 -0.00 -1.78 0.96 117.51 118.08 2kgj h ILE 43 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 64.86 64.84 2kgj h ILE 43 Cb 0.26 0.50 -0.04 0.00 -0.00 0.00 0.00 36.82 37.54 2kgj h ILE 43 CO 0.00 0.00 0.45 0.40 -0.00 0.00 0.00 178.15 179.00 2kgj h ILE 44 N 0.00 1.26 0.01 0.16 2.04 -1.94 -3.12 117.51 115.92 2kgj h ILE 44 Ca 0.00 -0.68 -0.31 0.00 1.00 0.00 0.00 64.86 64.86 2kgj h ILE 44 Cb 0.40 0.11 -0.05 0.00 -0.74 0.00 0.00 36.82 36.54 2kgj h ILE 44 CO 0.00 0.30 -1.87 -1.20 0.00 0.00 0.00 178.15 175.38 2kgj n SER 45 N -4.32 0.82 -0.08 1.72 7.64 0.33 -4.29 113.62 115.43 2kgj n SER 45 Ca 0.09 0.31 0.24 0.00 1.01 0.00 0.00 58.87 60.53 2kgj n SER 45 Cb 0.12 0.07 0.71 0.00 -1.01 0.00 0.00 64.21 64.10 2kgj n SER 45 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kgj h ALA 46 N 0.92 2.64 -0.68 -0.43 0.00 -1.31 0.22 119.26 120.62 2kgj h ALA 46 Ca -0.35 -0.02 0.18 0.00 0.00 0.00 0.00 54.91 54.72 2kgj h ALA 46 Cb 2.06 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.87 2kgj h ALA 46 CO 0.07 -0.89 0.48 0.00 0.00 0.00 0.00 179.25 178.91 2kgj h ARG 47 N 0.00 0.09 -0.41 0.00 3.08 -1.73 0.46 114.38 115.87 2kgj h ARG 47 Ca 0.33 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.38 2kgj h ARG 47 Cb 1.38 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 31.41 2kgj h ARG 47 CO -0.00 0.06 0.00 0.09 -1.07 0.00 0.00 179.97 179.04 2kgj n ASN 48 N -4.38 2.19 0.00 7.04 3.02 0.77 -4.85 115.26 119.06 2kgj n ASN 48 Ca 0.13 -2.00 0.00 0.00 -0.03 0.00 0.00 54.58 52.69 2kgj n ASN 48 Cb 0.69 -0.27 0.00 0.00 -0.61 0.00 0.00 39.78 39.59 2kgj n ASN 48 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kgj n GLY 49 N 1.15 0.94 1.74 7.41 0.00 0.16 -3.71 105.19 112.88 2kgj n GLY 49 Ca 0.14 -0.49 0.00 0.00 0.00 0.00 0.00 46.02 45.67 2kgj n GLY 49 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kgj n GLY 50 N -1.79 0.64 3.59 -0.02 0.00 -1.12 -4.55 105.19 101.95 2kgj n GLY 50 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 2kgj n GLY 50 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kgj s ASP 51 N -2.16 6.08 0.26 1.61 2.15 -1.24 -0.64 116.67 122.74 2kgj s ASP 51 Ca 0.00 0.90 0.17 0.00 0.43 0.00 0.00 52.55 54.05 2kgj s ASP 51 Cb 0.00 -2.53 0.06 0.00 -0.30 0.00 0.00 42.92 40.15 2kgj s ASP 51 CO 0.00 -1.63 1.33 0.24 -0.17 0.00 0.00 175.17 174.95 2kgj h MET 52 N 11.79 0.00 0.00 4.34 2.86 -1.85 -3.45 114.93 128.62 2kgj h MET 52 Ca -0.29 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.35 2kgj h MET 52 Cb 1.13 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.79 2kgj h MET 52 CO 1.09 0.36 0.00 0.41 1.06 0.00 0.00 176.91 179.82 2kgj n GLY 53 N 1.23 0.76 3.64 8.32 0.00 -1.26 -5.08 105.19 112.81 2kgj n GLY 53 Ca 0.00 -2.08 -0.35 0.00 0.00 0.00 0.00 46.02 43.59 2kgj n GLY 53 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2kgj s TRP 54 N -1.49 3.11 0.17 1.61 0.52 -1.26 -3.40 118.94 118.18 2kgj s TRP 54 Ca 0.00 0.10 0.08 0.00 0.02 0.00 0.00 56.10 56.30 2kgj s TRP 54 Cb 0.00 -1.80 -0.04 0.00 -1.15 0.00 0.00 33.47 30.48 2kgj s TRP 54 CO 0.00 0.38 -0.17 -0.48 0.02 0.00 0.00 176.95 176.70 2kgj s LEU 55 N -0.69 2.46 -0.01 2.99 0.05 -0.17 -4.94 118.68 118.37 2kgj s LEU 55 Ca 0.11 -0.89 -0.28 0.00 0.05 0.00 0.00 54.13 53.12 2kgj s LEU 55 Cb -0.12 -0.74 -0.03 0.00 -2.05 0.00 0.00 46.19 43.25 2kgj s LEU 55 CO 0.02 -0.09 0.88 -1.61 -0.55 0.00 0.00 176.35 175.01 2kgj s GLU 56 N -2.96 4.53 0.47 1.48 8.01 -1.26 0.29 118.70 129.25 2kgj s GLU 56 Ca 0.16 1.24 -0.22 0.00 0.01 0.00 0.00 54.97 56.16 2kgj s GLU 56 Cb -0.04 -3.45 -0.07 0.00 -4.31 0.00 0.00 34.13 26.26 2kgj s GLU 56 CO 0.06 0.02 1.15 0.34 0.01 0.00 0.00 175.26 176.83 2kgj s ASP 57 N 0.83 6.15 0.00 -0.19 2.15 0.16 -2.56 116.67 123.21 2kgj s ASP 57 Ca 0.47 2.25 0.00 0.00 0.43 0.00 0.00 52.55 55.70 2kgj s ASP 57 Cb -0.20 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 39.82 2kgj s ASP 57 CO 0.25 -0.93 0.00 0.00 -0.17 0.00 0.00 175.17 174.32 2kgj n ALA 58 N -0.60 0.00 0.30 3.66 0.00 -1.26 -4.60 120.51 118.00 2kgj n ALA 58 Ca 0.08 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.57 2kgj n ALA 58 Cb 0.49 -0.57 0.06 0.00 0.00 0.00 0.00 19.45 19.43 2kgj n ALA 58 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2kgj n THR 59 N -2.42 0.21 -2.19 0.00 -2.24 -1.06 -5.04 114.28 101.54 2kgj n THR 59 Ca 0.00 -0.60 -0.42 0.00 -2.27 0.00 0.00 64.05 60.75 2kgj n THR 59 Cb 0.15 1.06 -0.03 0.00 -2.10 0.00 0.00 70.33 69.41 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2kgj s ILE 60 N -0.87 3.46 0.76 2.28 1.01 -1.24 -5.00 121.20 121.59 2kgj s ILE 60 Ca 0.14 1.00 -0.13 0.00 0.00 0.00 0.00 60.65 61.66 2kgj s ILE 60 Cb 0.09 -3.64 0.05 0.00 0.01 0.00 0.00 42.46 38.97 2kgj s ILE 60 CO 0.13 0.05 1.14 -2.16 0.00 0.00 0.00 174.94 174.10 2kgj s PRO 61 N 1.52 2.13 0.65 2.79 0.04 -1.26 -4.76 135.00 136.12 2kgj s PRO 61 Ca 0.64 1.47 0.35 0.00 0.04 0.00 0.00 61.00 63.50 2kgj s PRO 61 Cb -0.35 -1.86 1.95 0.00 0.04 0.00 0.00 34.50 34.28 2kgj s PRO 61 CO 0.29 -1.78 2.14 0.38 0.04 0.00 0.00 177.00 178.07 2kgj h ASP 62 N -0.72 0.00 0.36 6.66 2.03 -1.98 -1.95 116.42 120.82 2kgj h ASP 62 Ca -0.45 0.00 -0.00 0.00 -0.73 0.00 0.00 57.03 55.84 2kgj h ASP 62 Cb 1.26 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 39.74 2kgj h ASP 62 CO 0.50 0.00 -0.35 -0.08 -1.03 0.00 0.00 179.24 178.28 2kgj h GLU 63 N 0.00 -0.71 0.00 4.15 4.81 -1.99 -2.45 114.58 118.39 2kgj h GLU 63 Ca 0.02 0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 2kgj h GLU 63 Cb 0.37 0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.91 2kgj h GLU 63 CO -0.00 -0.47 -0.31 -0.07 -0.73 0.00 0.00 179.01 177.43 2kgj h LEU 64 N -0.73 0.00 -1.47 1.64 4.07 -1.74 -3.16 115.31 113.92 2kgj h LEU 64 Ca -0.03 -0.06 0.00 0.00 0.08 0.00 0.00 57.88 57.88 2kgj h LEU 64 Cb 0.66 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 42.37 2kgj h LEU 64 CO -0.06 0.03 0.34 0.11 -1.08 0.00 0.00 178.44 177.79 2kgj h LYS 65 N 0.00 0.70 0.00 1.13 1.79 -1.22 -1.38 116.57 117.60 2kgj h LYS 65 Ca 0.00 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 2kgj h LYS 65 Cb 0.83 -0.16 0.00 0.00 -1.58 0.00 0.00 32.23 31.32 2kgj h LYS 65 CO 0.00 0.47 0.00 0.09 -1.08 0.00 0.00 179.45 178.93 2kgj n ASN 66 N -4.45 0.00 0.08 0.86 3.02 -0.94 -2.84 115.26 111.00 2kgj n ASN 66 Ca 0.05 -0.09 -0.10 0.00 -0.03 0.00 0.00 54.58 54.41 2kgj n ASN 66 Cb 0.05 -0.29 -0.09 0.00 -0.61 0.00 0.00 39.78 38.84 2kgj n ASN 66 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2kgj h ALA 67 N 3.30 0.33 -0.78 5.41 0.00 -1.38 -3.47 119.26 122.66 2kgj h ALA 67 Ca 0.00 -0.85 -0.24 0.00 0.00 0.00 0.00 54.91 53.83 2kgj h ALA 67 Cb 0.27 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.90 2kgj h ALA 67 CO 0.00 1.07 -0.23 0.41 0.00 0.00 0.00 179.25 180.49 2kgj n GLY 68 N 1.26 0.98 3.48 0.00 0.00 -1.13 -4.71 105.19 105.07 2kgj n GLY 68 Ca -0.04 -0.47 -0.43 0.00 0.00 0.00 0.00 46.02 45.08 2kgj n GLY 68 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kgj s LEU 69 N -2.78 4.63 -0.25 0.99 1.43 -1.26 -4.72 118.68 116.71 2kgj s LEU 69 Ca 0.00 -2.02 0.02 0.00 -1.03 0.00 0.00 54.13 51.10 2kgj s LEU 69 Cb 0.00 -2.45 -0.17 0.00 0.03 0.00 0.00 46.19 43.61 2kgj s LEU 69 CO 0.00 -1.14 -0.22 1.17 0.23 0.00 0.00 176.35 176.39 2kgj n LYS 70 N 7.10 0.63 -3.50 1.70 3.00 -1.26 -4.96 118.16 120.86 2kgj n LYS 70 Ca 0.29 0.15 -0.37 0.00 -0.00 0.00 0.00 58.31 58.37 2kgj n LYS 70 Cb 0.49 -1.51 -0.07 0.00 0.00 0.00 0.00 35.03 33.94 2kgj n LYS 70 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 2kgj s GLU 71 N -2.50 4.22 0.23 1.64 2.12 -1.26 -5.02 118.70 118.13 2kgj s GLU 71 Ca -0.34 0.10 -0.30 0.00 0.36 0.00 0.00 54.97 54.79 2kgj s GLU 71 Cb 0.09 -3.47 -0.10 0.00 0.26 0.00 0.00 34.13 30.91 2kgj s GLU 71 CO 0.58 0.15 1.40 0.21 -0.54 0.00 0.00 175.26 177.06 2kgj s LYS 72 N 0.75 4.30 0.00 4.30 2.20 -1.26 -2.64 119.74 127.39 2kgj s LYS 72 Ca 0.17 2.23 0.00 0.00 -0.36 0.00 0.00 55.97 58.01 2kgj s LYS 72 Cb -0.13 -3.14 0.00 0.00 -1.51 0.00 0.00 37.83 33.05 2kgj s LYS 72 CO 0.05 -0.37 0.00 0.41 -0.36 0.00 0.00 175.35 175.08 2kgj n GLY 73 N 2.28 0.65 3.73 5.54 0.00 -1.25 -5.08 105.19 111.06 2kgj n GLY 73 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 2kgj n GLY 73 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2kgj s GLN 74 N -0.64 4.31 0.41 1.61 0.74 -1.08 -4.98 119.66 120.02 2kgj s GLN 74 Ca 0.00 0.43 0.07 0.00 0.05 0.00 0.00 55.36 55.91 2kgj s GLN 74 Cb 0.00 -3.42 -0.07 0.00 1.10 0.00 0.00 33.01 30.62 2kgj s GLN 74 CO 0.00 0.20 0.04 -0.51 -0.55 0.00 0.00 175.29 174.47 2kgj s LEU 75 N 0.48 2.92 -0.05 3.68 1.02 -1.26 -2.44 118.68 123.03 2kgj s LEU 75 Ca 0.25 -1.31 -0.00 0.00 0.02 0.00 0.00 54.13 53.09 2kgj s LEU 75 Cb -0.15 -1.01 -0.00 0.00 0.02 0.00 0.00 46.19 45.05 2kgj s LEU 75 CO 0.10 -0.46 0.05 -0.24 0.02 0.00 0.00 176.35 175.82 2kgj n SER 76 N -1.01 -2.24 -4.21 2.29 2.88 -1.22 -5.03 113.62 105.08 2kgj n SER 76 Ca -0.04 -0.03 -0.39 0.00 -1.33 0.00 0.00 58.87 57.08 2kgj n SER 76 Cb 0.66 -0.79 -0.10 0.00 -0.75 0.00 0.00 64.21 63.23 2kgj n SER 76 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2kgj s GLY 77 N -2.93 1.97 -0.36 0.46 0.00 -1.03 -4.98 107.32 100.46 2kgj s GLY 77 Ca 0.02 -2.31 -0.13 0.00 0.00 0.00 0.00 44.72 42.30 2kgj s GLY 77 CO 0.04 0.99 0.25 0.14 0.00 0.00 0.00 173.10 174.52 2kgj s VAL 78 N 1.32 5.21 -0.18 1.40 1.01 -1.26 -0.37 120.40 127.52 2kgj s VAL 78 Ca 0.04 -0.36 -0.04 0.00 0.00 0.00 0.00 61.98 61.62 2kgj s VAL 78 Cb -0.23 -3.74 -0.02 0.00 0.00 0.00 0.00 36.38 32.39 2kgj s VAL 78 CO -0.01 -0.09 -0.03 -0.63 0.00 0.00 0.00 175.10 174.34 2kgj s ILE 79 N 1.70 3.78 -0.08 2.22 -1.09 0.17 -4.95 121.20 122.95 2kgj s ILE 79 Ca 0.06 -0.38 -0.30 0.00 -2.23 0.00 0.00 60.65 57.79 2kgj s ILE 79 Cb -0.18 -2.68 -0.02 0.00 -1.58 0.00 0.00 42.46 38.00 2kgj s ILE 79 CO 0.10 0.47 1.11 -0.75 -1.23 0.00 0.00 174.94 174.63 2kgj s LYS 80 N 0.70 4.38 0.33 2.79 2.20 -1.26 -0.74 119.74 128.14 2kgj s LYS 80 Ca -0.02 1.54 0.10 0.00 -0.36 0.00 0.00 55.97 57.23 2kgj s LYS 80 Cb -0.14 -3.55 -0.06 0.00 -1.51 0.00 0.00 37.83 32.57 2kgj s LYS 80 CO 0.02 -0.39 -0.12 -1.12 -0.36 0.00 0.00 175.35 173.39 2kgj s SER 81 N 1.29 3.71 0.42 1.43 0.01 0.18 -4.96 113.70 115.79 2kgj s SER 81 Ca 0.52 -1.15 0.20 0.00 1.31 0.00 0.00 55.95 56.83 2kgj s SER 81 Cb -0.22 -0.34 0.93 0.00 0.21 0.00 0.00 66.02 66.60 2kgj s SER 81 CO 0.20 -0.15 1.86 0.28 0.41 0.00 0.00 173.24 175.84 2kgj h SER 82 N 2.07 0.00 1.00 2.44 0.02 -2.02 -2.61 113.55 114.45 2kgj h SER 82 Ca -0.42 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.53 2kgj h SER 82 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 2kgj h SER 82 CO 0.68 0.29 -0.26 0.55 -1.14 0.00 0.00 176.83 176.95 2kgj n VAL 83 N -3.68 0.25 0.00 2.27 3.14 -1.26 -5.02 118.33 114.03 2kgj n VAL 83 Ca -0.01 -0.15 0.00 0.00 -2.96 0.00 0.00 64.34 61.22 2kgj n VAL 83 Cb 0.40 -0.28 0.00 0.00 -1.06 0.00 0.00 33.84 32.90 2kgj n VAL 83 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2kgj n GLY 84 N 1.41 -0.02 3.08 7.55 0.00 -0.98 -4.99 105.19 111.24 2kgj n GLY 84 Ca 0.05 -0.62 -0.22 0.00 0.00 0.00 0.00 46.02 45.23 2kgj n GLY 84 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2kgj s PHE 85 N -1.22 1.16 -0.05 1.61 0.40 -1.03 -0.64 117.98 118.20 2kgj s PHE 85 Ca 0.00 -0.23 0.06 0.00 -0.60 0.00 0.00 56.93 56.16 2kgj s PHE 85 Cb 0.00 -0.76 -0.01 0.00 0.51 0.00 0.00 43.02 42.76 2kgj s PHE 85 CO 0.00 -0.03 -0.24 -1.17 0.70 0.00 0.00 175.22 174.47 2kgj s LEU 86 N -0.24 2.06 -0.14 -0.37 2.96 0.08 0.24 118.68 123.27 2kgj s LEU 86 Ca 0.04 -0.50 0.02 0.00 -0.22 0.00 0.00 54.13 53.47 2kgj s LEU 86 Cb -0.06 -1.34 0.01 0.00 0.50 0.00 0.00 46.19 45.30 2kgj s LEU 86 CO -0.00 0.24 -0.21 -0.63 -1.32 0.00 0.00 176.35 174.43 2kgj s ILE 87 N -0.18 2.19 0.04 6.68 1.01 -0.57 0.45 121.20 130.81 2kgj s ILE 87 Ca -0.03 -0.94 0.05 0.00 0.00 0.00 0.00 60.65 59.74 2kgj s ILE 87 Cb -0.13 -1.88 -0.03 0.00 0.01 0.00 0.00 42.46 40.42 2kgj s ILE 87 CO 0.03 0.54 -0.11 0.68 0.00 0.00 0.00 174.94 176.08 2kgj s VAL 88 N 0.74 3.29 0.03 2.92 -7.23 0.50 -1.25 120.40 119.39 2kgj s VAL 88 Ca -0.08 -1.03 0.03 0.00 -1.81 0.00 0.00 61.98 59.08 2kgj s VAL 88 Cb -0.16 -2.44 -0.02 0.00 0.56 0.00 0.00 36.38 34.32 2kgj s VAL 88 CO 0.00 0.31 -0.08 -0.60 -0.31 0.00 0.00 175.10 174.41 2kgj s ARG 89 N -1.62 0.59 -0.49 4.82 3.52 0.30 -2.48 118.95 123.60 2kgj s ARG 89 Ca 0.17 -0.58 -0.24 0.00 -0.13 0.00 0.00 55.73 54.96 2kgj s ARG 89 Cb -0.11 -0.48 0.03 0.00 -1.56 0.00 0.00 34.95 32.83 2kgj s ARG 89 CO 0.08 0.11 0.86 -0.51 -0.81 0.00 0.00 175.30 175.03 2kgj s LEU 90 N -1.02 4.20 -0.13 -0.88 1.43 -1.02 -0.20 118.68 121.05 2kgj s LEU 90 Ca -0.03 -0.20 -0.18 0.00 -1.03 0.00 0.00 54.13 52.69 2kgj s LEU 90 Cb -0.07 -2.93 -0.16 0.00 0.03 0.00 0.00 46.19 43.06 2kgj s LEU 90 CO 0.00 -1.05 0.44 -0.78 0.23 0.00 0.00 176.35 175.20 2kgj h ASP 91 N 9.11 0.00 -5.07 2.29 1.82 -1.57 -3.33 116.42 119.68 2kgj h ASP 91 Ca -0.25 -0.59 -0.05 0.00 -0.39 0.00 0.00 57.03 55.75 2kgj h ASP 91 Cb 1.08 0.00 -0.13 0.00 0.68 0.00 0.00 39.33 40.96 2kgj h ASP 91 CO 1.02 0.85 -0.03 -1.81 -1.61 0.00 0.00 179.24 177.65 2kgj s ASP 92 N -6.01 -0.27 -0.04 2.28 1.01 -1.14 -4.86 116.67 107.63 2kgj s ASP 92 Ca -0.13 -0.29 0.00 0.00 0.71 0.00 0.00 52.55 52.84 2kgj s ASP 92 Cb -0.01 0.50 0.02 0.00 1.01 0.00 0.00 42.92 44.44 2kgj s ASP 92 CO 0.43 -0.88 -0.02 -0.63 0.21 0.00 0.00 175.17 174.29 2kgj s ILE 93 N -3.80 0.35 -0.12 0.77 1.09 -1.26 -0.42 121.20 117.81 2kgj s ILE 93 Ca 0.03 0.02 -0.00 0.00 -1.10 0.00 0.00 60.65 59.60 2kgj s ILE 93 Cb 0.01 -0.43 0.02 0.00 -1.06 0.00 0.00 42.46 41.01 2kgj s ILE 93 CO -0.11 0.20 -0.09 -1.10 -0.10 0.00 0.00 174.94 173.73 2kgj s GLN 94 N 1.18 1.73 -0.50 2.79 -1.52 -0.16 -5.03 119.66 118.14 2kgj s GLN 94 Ca -0.07 -0.33 -0.05 0.00 -1.95 0.00 0.00 55.36 52.95 2kgj s GLN 94 Cb -0.14 -1.72 -0.04 0.00 -0.22 0.00 0.00 33.01 30.90 2kgj s GLN 94 CO -0.02 -0.26 2.98 0.00 -0.25 0.00 0.00 175.29 177.75 2kgj n ALA 95 N 4.90 6.55 -2.90 6.09 0.00 -1.26 -0.41 120.51 133.48 2kgj n ALA 95 Ca -0.14 -2.86 -0.07 0.00 0.00 0.00 0.00 53.44 50.37 2kgj n ALA 95 Cb 0.50 -2.35 0.01 0.00 0.00 0.00 0.00 19.45 17.61 2kgj n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kgj n ALA 96 N 1.61 -3.04 -0.54 0.00 0.00 -1.26 -4.69 120.51 112.59 2kgj n ALA 96 Ca 0.51 0.71 0.00 0.00 0.00 0.00 0.00 53.44 54.66 2kgj n ALA 96 Cb 0.60 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.86 2kgj n ALA 96 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2kgj n HIS 97 N 0.28 0.00 0.00 0.00 -0.00 -1.25 -4.90 115.22 109.34 2kgj n HIS 97 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.76 2kgj n HIS 97 Cb 0.30 0.04 0.00 0.00 -0.00 0.00 0.00 29.99 30.32 2kgj n HIS 97 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgj n HIS 98 N 9.19 0.00 -3.64 4.41 -0.00 -1.26 -4.82 115.22 119.09 2kgj n HIS 98 Ca 0.00 0.00 -0.36 0.00 -0.00 0.00 0.00 57.72 57.36 2kgj n HIS 98 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 29.99 29.92 2kgj n HIS 98 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kgj s HIS 99 N 0.00 3.47 -1.22 1.57 5.04 -1.26 -5.00 115.29 117.89 2kgj s HIS 99 Ca 0.00 0.50 -0.17 0.00 -1.54 0.00 0.00 55.06 53.85 2kgj s HIS 99 Cb 0.00 -2.23 -0.02 0.00 0.04 0.00 0.00 32.58 30.36 2kgj s HIS 99 CO 0.00 0.32 2.06 1.58 -2.34 0.00 0.00 174.74 176.36 2kgj n HIS 100 N 3.33 3.15 -1.96 3.88 -0.00 -1.26 -3.41 115.22 118.95 2kgj n HIS 100 Ca -0.14 -2.52 -0.03 0.00 -0.00 0.00 0.00 57.72 55.03 2kgj n HIS 100 Cb 0.52 -2.33 -0.03 0.00 -0.00 0.00 0.00 29.99 28.16 2kgj n HIS 100 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgj n HIS 101 N 7.34 0.00 -1.51 1.57 -0.00 -1.26 -5.23 115.22 116.14 2kgj n HIS 101 Ca 0.50 -0.20 0.00 0.00 -0.00 0.00 0.00 57.72 58.02 2kgj n HIS 101 Cb 0.41 0.35 0.00 0.00 -0.00 0.00 0.00 29.99 30.75 2kgj n HIS 101 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92