#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 4.30 -0.45 -0.78 -0.21 -1.26 -4.99 119.66 116.27 2kgj s GLN 2 Ca 0.00 1.82 -0.21 0.00 0.02 0.00 0.00 55.36 57.00 2kgj s GLN 2 Cb 0.00 -3.61 0.03 0.00 1.00 0.00 0.00 33.01 30.43 2kgj s GLN 2 CO 0.00 -0.55 0.66 -1.25 -2.12 0.00 0.00 175.29 172.03 2kgj s PRO 3 N 2.52 3.27 0.72 2.91 0.04 -1.26 -5.02 135.00 138.18 2kgj s PRO 3 Ca 0.60 -0.39 -0.12 0.00 0.04 0.00 0.00 61.00 61.13 2kgj s PRO 3 Cb -0.28 -3.96 0.03 0.00 0.04 0.00 0.00 34.50 30.33 2kgj s PRO 3 CO 0.23 -1.04 1.09 1.14 0.04 0.00 0.00 177.00 178.46 2kgj s GLN 4 N 2.86 2.59 -0.06 4.56 -2.07 -1.26 -4.66 119.66 121.62 2kgj s GLN 4 Ca 0.23 1.21 0.05 0.00 -1.82 0.00 0.00 55.36 55.03 2kgj s GLN 4 Cb -0.14 -1.94 -0.01 0.00 -1.09 0.00 0.00 33.01 29.83 2kgj s GLN 4 CO 0.19 -1.39 -0.22 1.03 -1.32 0.00 0.00 175.29 173.57 2kgj s ARG 5 N -4.62 2.32 -0.05 9.60 0.52 -1.05 0.66 118.95 126.34 2kgj s ARG 5 Ca 0.63 -0.81 0.03 0.00 -0.52 0.00 0.00 55.73 55.06 2kgj s ARG 5 Cb -0.18 -1.97 0.00 0.00 0.52 0.00 0.00 34.95 33.33 2kgj s ARG 5 CO 0.50 0.32 -0.13 0.99 0.02 0.00 0.00 175.30 177.00 2kgj s THR 6 N -0.07 1.15 -0.40 0.02 2.01 -0.66 -0.18 115.64 117.51 2kgj s THR 6 Ca -0.05 -0.53 -0.18 0.00 0.31 0.00 0.00 61.69 61.24 2kgj s THR 6 Cb -0.13 -1.02 0.01 0.00 0.01 0.00 0.00 72.50 71.38 2kgj s THR 6 CO 0.03 0.35 0.48 -0.60 -0.69 0.00 0.00 174.62 174.19 2kgj s ARG 7 N 0.30 3.27 -0.14 4.92 3.52 0.25 -2.35 118.95 128.72 2kgj s ARG 7 Ca -0.07 -0.55 -0.06 0.00 -0.13 0.00 0.00 55.73 54.92 2kgj s ARG 7 Cb -0.12 -3.92 -0.04 0.00 -1.56 0.00 0.00 34.95 29.31 2kgj s ARG 7 CO 0.02 -0.81 0.06 0.71 -0.81 0.00 0.00 175.30 174.48 2kgj s TYR 8 N 2.28 3.30 -0.14 5.12 2.02 -1.19 -1.49 117.35 127.25 2kgj s TYR 8 Ca 0.15 0.21 -0.13 0.00 -0.37 0.00 0.00 57.07 56.93 2kgj s TYR 8 Cb -0.16 -1.95 -0.05 0.00 -0.40 0.00 0.00 41.96 39.40 2kgj s TYR 8 CO 0.14 0.38 0.29 -1.12 -1.57 0.00 0.00 175.55 173.67 2kgj s SER 9 N -0.35 6.47 -0.03 2.29 0.01 0.98 -0.89 113.70 122.18 2kgj s SER 9 Ca 0.09 0.55 -0.03 0.00 1.31 0.00 0.00 55.95 57.86 2kgj s SER 9 Cb -0.12 -2.18 0.01 0.00 0.21 0.00 0.00 66.02 63.94 2kgj s SER 9 CO 0.02 0.16 0.09 0.27 0.41 0.00 0.00 173.24 174.19 2kgj s ILE 10 N 0.14 0.01 0.02 1.44 -5.25 0.55 0.54 121.20 118.65 2kgj s ILE 10 Ca 0.17 -0.11 -0.01 0.00 -0.99 0.00 0.00 60.65 59.71 2kgj s ILE 10 Cb -0.13 -0.17 -0.02 0.00 2.95 0.00 0.00 42.46 45.09 2kgj s ILE 10 CO 0.05 -0.06 -0.01 0.27 -1.79 0.00 0.00 174.94 173.40 2kgj s ILE 11 N -0.15 0.10 -0.35 8.37 -4.36 -0.42 -4.77 121.20 119.62 2kgj s ILE 11 Ca -0.02 -0.81 -0.11 0.00 -0.26 0.00 0.00 60.65 59.45 2kgj s ILE 11 Cb -0.02 -0.26 0.00 0.00 1.25 0.00 0.00 42.46 43.44 2kgj s ILE 11 CO 0.00 -0.45 0.20 -1.58 0.24 0.00 0.00 174.94 173.35 2kgj s GLN 12 N -1.33 3.16 0.01 0.37 0.74 -1.26 -0.71 119.66 120.65 2kgj s GLN 12 Ca -0.15 -0.85 -0.12 0.00 0.05 0.00 0.00 55.36 54.30 2kgj s GLN 12 Cb -0.09 -3.70 -0.05 0.00 1.10 0.00 0.00 33.01 30.27 2kgj s GLN 12 CO -0.01 -0.54 0.36 0.95 -0.55 0.00 0.00 175.29 175.50 2kgj s THR 13 N 1.62 5.13 0.41 -0.34 -4.23 0.59 -0.07 115.64 118.74 2kgj s THR 13 Ca 0.04 0.60 0.12 0.00 -1.18 0.00 0.00 61.69 61.27 2kgj s THR 13 Cb -0.18 -3.64 0.16 0.00 1.34 0.00 0.00 72.50 70.17 2kgj s THR 13 CO 0.07 0.48 1.93 0.11 -0.54 0.00 0.00 174.62 176.68 2kgj h LYS 14 N 4.39 0.09 -3.74 3.99 1.57 -1.86 -2.90 116.57 118.12 2kgj h LYS 14 Ca -0.51 -0.02 -0.13 0.00 -1.87 0.00 0.00 60.65 58.12 2kgj h LYS 14 Cb 1.21 -0.01 -0.08 0.00 0.08 0.00 0.00 32.23 33.43 2kgj h LYS 14 CO 0.63 0.29 -0.11 0.99 -0.57 0.00 0.00 179.45 180.68 2kgj s THR 15 N -4.59 0.00 0.28 -0.16 2.01 -1.26 -4.80 115.64 107.12 2kgj s THR 15 Ca -0.04 -1.43 -0.00 0.00 0.31 0.00 0.00 61.69 60.52 2kgj s THR 15 Cb 0.15 -2.42 0.15 0.00 0.01 0.00 0.00 72.50 70.38 2kgj s THR 15 CO 0.72 0.00 1.82 -0.08 -0.69 0.00 0.00 174.62 176.38 2kgj h GLU 16 N 2.19 0.77 -0.99 4.92 4.81 -1.95 -1.95 114.58 122.37 2kgj h GLU 16 Ca -0.28 -0.17 0.15 0.00 -0.13 0.00 0.00 59.36 58.94 2kgj h GLU 16 Cb 1.25 -0.11 -0.09 0.00 0.63 0.00 0.00 28.75 30.43 2kgj h GLU 16 CO 0.37 0.73 0.62 0.22 -0.73 0.00 0.00 179.01 180.22 2kgj h ASP 17 N 0.74 0.83 -0.28 1.04 1.82 -1.98 0.58 116.42 119.17 2kgj h ASP 17 Ca 0.16 0.07 -0.11 0.00 -0.39 0.00 0.00 57.03 56.76 2kgj h ASP 17 Cb 0.34 -0.09 -0.02 0.00 0.68 0.00 0.00 39.33 40.24 2kgj h ASP 17 CO 0.01 0.38 -0.20 -0.33 -1.61 0.00 0.00 179.24 177.48 2kgj h GLU 18 N 0.85 0.74 -0.73 0.28 4.39 -1.75 -2.76 114.58 115.60 2kgj h GLU 18 Ca 0.53 -0.28 -0.06 0.00 0.34 0.00 0.00 59.36 59.89 2kgj h GLU 18 Cb 0.71 -0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.28 2kgj h GLU 18 CO -0.31 0.88 0.23 0.00 -1.16 0.00 0.00 179.01 178.66 2kgj h ALA 19 N 1.13 1.03 -0.35 3.43 0.00 -0.72 -2.43 119.26 121.36 2kgj h ALA 19 Ca 0.10 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 54.84 2kgj h ALA 19 Cb 0.69 -0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 2kgj h ALA 19 CO 0.05 0.65 0.05 0.87 0.00 0.00 0.00 179.25 180.88 2kgj h LYS 20 N 1.08 0.16 -0.09 0.00 6.56 -1.00 0.28 116.57 123.57 2kgj h LYS 20 Ca 0.24 -0.01 -0.03 0.00 -1.06 0.00 0.00 60.65 59.78 2kgj h LYS 20 Cb 0.29 -0.04 -0.01 0.00 -0.57 0.00 0.00 32.23 31.91 2kgj h LYS 20 CO -0.01 0.11 -0.11 0.00 -2.06 0.00 0.00 179.45 177.38 2kgj h ALA 21 N 1.27 1.67 0.04 3.86 0.00 -1.34 0.84 119.26 125.60 2kgj h ALA 21 Ca 0.17 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 2kgj h ALA 21 Cb 0.20 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.93 2kgj h ALA 21 CO -0.23 0.25 -0.02 0.28 0.00 0.00 0.00 179.25 179.53 2kgj h VAL 22 N 0.12 1.32 0.00 0.00 2.07 -0.86 -3.24 116.25 115.66 2kgj h VAL 22 Ca 0.03 -1.64 -0.05 0.00 0.82 0.00 0.00 66.70 65.85 2kgj h VAL 22 Cb 0.27 2.33 -0.01 0.00 -1.52 0.00 0.00 31.29 32.36 2kgj h VAL 22 CO 0.02 0.39 -0.26 0.17 0.02 0.00 0.00 177.57 177.90 2kgj h LEU 23 N -0.84 0.00 -0.24 2.57 8.10 -0.26 -2.40 115.31 122.24 2kgj h LEU 23 Ca -0.01 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.96 2kgj h LEU 23 Cb 0.68 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.89 2kgj h LEU 23 CO 0.01 0.26 0.07 -0.78 -4.11 0.00 0.00 178.44 173.89 2kgj h ASP 24 N 0.00 0.36 -0.03 0.17 3.58 -0.92 -1.54 116.42 118.04 2kgj h ASP 24 Ca -0.00 -0.22 -0.25 0.00 0.42 0.00 0.00 57.03 56.98 2kgj h ASP 24 Cb 0.53 -0.09 0.02 0.00 1.72 0.00 0.00 39.33 41.51 2kgj h ASP 24 CO 0.03 0.48 -0.97 -0.08 -2.88 0.00 0.00 179.24 175.82 2kgj h GLU 25 N 0.22 0.72 0.00 0.28 4.81 -1.52 -2.90 114.58 116.18 2kgj h GLU 25 Ca 0.08 -0.73 0.00 0.00 -0.13 0.00 0.00 59.36 58.58 2kgj h GLU 25 Cb 0.25 0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.83 2kgj h GLU 25 CO -0.00 1.31 0.00 1.47 -0.73 0.00 0.00 179.01 181.06 2kgj n LEU 26 N -3.89 0.53 0.27 1.64 -0.00 -0.93 -1.00 117.00 113.63 2kgj n LEU 26 Ca -0.10 0.63 0.16 0.00 -0.00 0.00 0.00 56.01 56.70 2kgj n LEU 26 Cb 0.85 -0.56 0.68 0.00 -0.00 0.00 0.00 43.42 44.39 2kgj n LEU 26 CO 0.55 -0.49 0.97 0.78 -0.00 0.00 0.00 177.39 179.20 2kgj h ASN 27 N 0.00 0.00 0.76 1.45 2.35 -1.06 -0.39 115.58 118.70 2kgj h ASN 27 Ca 0.00 0.00 -0.17 0.00 -0.55 0.00 0.00 56.30 55.58 2kgj h ASN 27 Cb 0.34 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.68 2kgj h ASN 27 CO 0.00 0.05 -1.35 0.11 -1.65 0.00 0.00 177.43 174.59 2kgj h LYS 28 N 0.00 0.00 -0.36 0.81 6.56 -1.14 -3.49 116.57 118.95 2kgj h LYS 28 Ca -0.00 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 2kgj h LYS 28 Cb 0.51 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.17 2kgj h LYS 28 CO 0.01 0.34 0.00 0.41 -2.06 0.00 0.00 179.45 178.15 2kgj n GLY 29 N 1.39 0.69 0.04 3.86 0.00 -0.16 -5.01 105.19 106.01 2kgj n GLY 29 Ca -0.09 -0.74 -0.02 0.00 0.00 0.00 0.00 46.02 45.17 2kgj n GLY 29 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2kgj h GLY 30 N 0.00 0.00 -7.21 -0.02 0.00 -1.82 -3.47 103.07 90.55 2kgj h GLY 30 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 47.33 46.92 2kgj h GLY 30 CO 0.00 0.00 -0.75 0.99 0.00 0.00 0.00 176.54 176.78 2kgj s ASP 31 N -4.87 1.59 0.02 0.19 1.01 -1.26 -4.97 116.67 108.38 2kgj s ASP 31 Ca -0.06 -0.17 -0.10 0.00 0.71 0.00 0.00 52.55 52.93 2kgj s ASP 31 Cb 0.01 -0.21 -0.32 0.00 1.01 0.00 0.00 42.92 43.41 2kgj s ASP 31 CO 0.09 -0.28 0.95 0.15 0.21 0.00 0.00 175.17 176.30 2kgj h PHE 32 N 8.42 0.72 -0.90 4.23 3.04 -1.91 -3.28 116.94 127.26 2kgj h PHE 32 Ca -0.14 -0.53 0.13 0.00 3.98 0.00 0.00 57.97 61.42 2kgj h PHE 32 Cb 1.13 -0.03 -0.07 0.00 2.56 0.00 0.00 35.95 39.54 2kgj h PHE 32 CO 0.37 1.48 0.58 0.00 -2.02 0.00 0.00 178.31 178.72 2kgj h ALA 33 N 0.32 1.75 -0.47 2.41 0.00 -1.94 0.17 119.26 121.49 2kgj h ALA 33 Ca -0.24 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.56 2kgj h ALA 33 Cb 2.08 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 2kgj h ALA 33 CO 0.22 0.02 -0.18 0.00 0.00 0.00 0.00 179.25 179.30 2kgj h ALA 34 N 1.58 0.78 -0.39 0.00 0.00 -1.90 -0.78 119.26 118.55 2kgj h ALA 34 Ca 0.45 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 2kgj h ALA 34 Cb 0.63 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 2kgj h ALA 34 CO -0.21 0.66 -0.06 -0.07 0.00 0.00 0.00 179.25 179.57 2kgj h LEU 35 N 0.82 0.73 0.29 0.00 3.38 -1.31 -2.67 115.31 116.55 2kgj h LEU 35 Ca 0.12 -0.34 -0.01 0.00 0.09 0.00 0.00 57.88 57.73 2kgj h LEU 35 Cb 0.74 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.29 2kgj h LEU 35 CO 0.06 0.91 -0.17 0.00 0.09 0.00 0.00 178.44 179.32 2kgj h ALA 36 N 0.85 -0.43 0.00 1.53 0.00 -0.39 -1.83 119.26 119.00 2kgj h ALA 36 Ca 0.10 -0.08 -0.16 0.00 0.00 0.00 0.00 54.91 54.77 2kgj h ALA 36 Cb 0.56 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 2kgj h ALA 36 CO 0.03 -0.75 -0.74 0.87 0.00 0.00 0.00 179.25 178.66 2kgj h LYS 37 N -0.43 0.00 0.00 0.00 1.57 -1.19 -2.91 116.57 113.61 2kgj h LYS 37 Ca -0.03 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2kgj h LYS 37 Cb 0.36 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.67 2kgj h LYS 37 CO 0.04 0.74 -0.00 1.49 -0.57 0.00 0.00 179.45 181.15 2kgj h GLU 38 N 0.00 -0.00 0.00 3.15 4.81 -1.46 -3.43 114.58 117.65 2kgj h GLU 38 Ca -0.01 0.00 -0.17 0.00 -0.13 0.00 0.00 59.36 59.06 2kgj h GLU 38 Cb 1.36 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.71 2kgj h GLU 38 CO 0.10 0.39 -1.98 1.17 -0.73 0.00 0.00 179.01 177.96 2kgj n LYS 39 N -4.72 0.66 -3.27 1.92 3.00 -0.69 -4.99 118.16 110.08 2kgj n LYS 39 Ca -0.04 -0.04 -0.27 0.00 -0.00 0.00 0.00 58.31 57.96 2kgj n LYS 39 Cb 0.19 -1.59 -0.02 0.00 0.00 0.00 0.00 35.03 33.61 2kgj n LYS 39 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 2kgj s SER 40 N -5.15 6.39 0.00 3.14 1.04 -1.10 -4.72 113.70 113.30 2kgj s SER 40 Ca -0.07 0.68 0.14 0.00 0.48 0.00 0.00 55.95 57.17 2kgj s SER 40 Cb 0.10 -2.13 0.71 0.00 0.10 0.00 0.00 66.02 64.80 2kgj s SER 40 CO 0.86 -0.26 1.48 0.00 0.98 0.00 0.00 173.24 176.29 2kgj n ALA 41 N -1.29 2.55 0.49 5.32 0.00 0.90 -3.91 120.51 124.57 2kgj n ALA 41 Ca -0.02 -0.23 0.13 0.00 0.00 0.00 0.00 53.44 53.32 2kgj n ALA 41 Cb 0.55 -1.16 0.45 0.00 0.00 0.00 0.00 19.45 19.28 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 0.67 0.00 0.00 0.00 3.58 -1.86 -3.41 116.42 115.40 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 0.15 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.20 2kgj h ASP 42 CO 0.00 0.00 0.17 0.16 -2.88 0.00 0.00 179.24 176.69 2kgj h ILE 43 N 0.00 0.00 -0.91 2.25 -0.00 -1.83 0.40 117.51 117.42 2kgj h ILE 43 Ca 0.00 0.00 0.14 0.00 -0.00 0.00 0.00 64.86 65.00 2kgj h ILE 43 Cb 0.58 0.47 -0.07 0.00 -0.00 0.00 0.00 36.82 37.80 2kgj h ILE 43 CO 0.00 0.00 0.58 0.40 -0.00 0.00 0.00 178.15 179.13 2kgj h ILE 44 N 0.00 0.83 0.00 0.16 2.04 -1.94 -2.41 117.51 116.19 2kgj h ILE 44 Ca 0.00 -0.25 -0.12 0.00 1.00 0.00 0.00 64.86 65.50 2kgj h ILE 44 Cb 0.34 0.05 -0.02 0.00 -0.74 0.00 0.00 36.82 36.44 2kgj h ILE 44 CO 0.00 0.13 -1.74 -1.54 0.00 0.00 0.00 178.15 175.01 2kgj n SER 45 N -4.58 1.93 0.11 1.72 3.41 0.13 -4.52 113.62 111.83 2kgj n SER 45 Ca 0.18 0.00 0.16 0.00 -0.26 0.00 0.00 58.87 58.95 2kgj n SER 45 Cb 0.47 1.20 0.70 0.00 -0.26 0.00 0.00 64.21 66.32 2kgj n SER 45 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kgj h ALA 46 N 0.92 2.23 0.00 7.33 0.00 -1.27 0.11 119.26 128.57 2kgj h ALA 46 Ca -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2kgj h ALA 46 Cb 1.20 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.01 2kgj h ALA 46 CO 0.01 -0.39 0.08 0.00 0.00 0.00 0.00 179.25 178.95 2kgj h ARG 47 N 0.00 0.00 -0.39 0.00 3.08 -1.67 0.52 114.38 115.92 2kgj h ARG 47 Ca 0.15 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.20 2kgj h ARG 47 Cb 0.62 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.67 2kgj h ARG 47 CO -0.00 0.00 0.00 -1.71 -1.07 0.00 0.00 179.97 177.19 2kgj n ASN 48 N -2.36 2.03 0.00 7.04 5.15 0.37 -4.84 115.26 122.65 2kgj n ASN 48 Ca -0.02 -2.03 0.00 0.00 -0.60 0.00 0.00 54.58 51.93 2kgj n ASN 48 Cb 0.12 -0.27 0.00 0.00 -0.53 0.00 0.00 39.78 39.10 2kgj n ASN 48 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kgj n GLY 49 N 1.02 0.79 0.57 8.20 0.00 0.17 -4.02 105.19 111.92 2kgj n GLY 49 Ca 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -2.42 1.53 3.63 -0.02 0.00 -0.63 -3.85 105.19 103.42 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 0.99 0.00 0.00 0.00 173.32 174.31 2kgj s ASP 51 N -1.87 6.50 0.49 1.61 1.01 -1.26 -0.33 116.67 122.81 2kgj s ASP 51 Ca 0.00 1.35 0.28 0.00 0.71 0.00 0.00 52.55 54.89 2kgj s ASP 51 Cb 0.00 -2.54 1.05 0.00 1.01 0.00 0.00 42.92 42.44 2kgj s ASP 51 CO 0.00 -1.20 1.87 0.00 0.21 0.00 0.00 175.17 176.05 2kgj h MET 52 N 10.12 0.00 0.00 8.23 -0.00 -1.33 -3.46 114.93 128.49 2kgj h MET 52 Ca -0.30 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.40 2kgj h MET 52 Cb 1.12 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.72 2kgj h MET 52 CO 1.02 0.11 0.00 0.41 -0.00 0.00 0.00 176.91 178.45 2kgj n GLY 53 N 0.21 0.80 3.35 -3.00 0.00 -1.25 -5.03 105.19 100.27 2kgj n GLY 53 Ca 0.01 -2.03 -0.36 0.00 0.00 0.00 0.00 46.02 43.63 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 -1.86 3.09 0.10 1.61 0.52 -1.26 -3.19 118.94 117.96 2kgj s TRP 54 Ca 0.00 -0.89 0.03 0.00 0.02 0.00 0.00 56.10 55.26 2kgj s TRP 54 Cb 0.00 -2.21 -0.04 0.00 -1.15 0.00 0.00 33.47 30.07 2kgj s TRP 54 CO 0.00 -0.53 0.15 -0.48 0.02 0.00 0.00 176.95 176.10 2kgj s LEU 55 N 1.51 3.99 -0.03 2.99 0.05 -0.99 -4.94 118.68 121.26 2kgj s LEU 55 Ca 0.04 0.04 -0.16 0.00 0.05 0.00 0.00 54.13 54.10 2kgj s LEU 55 Cb -0.16 -2.62 -0.05 0.00 -2.05 0.00 0.00 46.19 41.30 2kgj s LEU 55 CO 0.01 0.13 0.45 -1.61 -0.55 0.00 0.00 176.35 174.78 2kgj s GLU 56 N -2.69 4.09 0.57 1.48 2.02 -1.26 -1.65 118.70 121.26 2kgj s GLU 56 Ca 0.32 0.46 -0.20 0.00 0.02 0.00 0.00 54.97 55.57 2kgj s GLU 56 Cb -0.12 -3.29 -0.05 0.00 0.10 0.00 0.00 34.13 30.77 2kgj s GLU 56 CO 0.24 0.52 1.14 -3.47 0.02 0.00 0.00 175.26 173.71 2kgj n ASP 57 N 2.40 1.62 0.00 -0.19 2.03 0.21 -1.87 116.55 120.75 2kgj n ASP 57 Ca -0.11 0.89 0.00 0.00 0.52 0.00 0.00 54.79 56.08 2kgj n ASP 57 Cb 0.52 -1.47 0.00 0.00 -0.72 0.00 0.00 41.12 39.45 2kgj n ASP 57 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kgj n ALA 58 N -1.41 0.00 -0.01 -1.67 0.00 -1.26 -4.71 120.51 111.45 2kgj n ALA 58 Ca 0.13 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.61 2kgj n ALA 58 Cb 0.46 -0.63 0.11 0.00 0.00 0.00 0.00 19.45 19.39 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 -2.38 0.74 -3.01 0.00 -2.24 -0.78 -5.02 114.28 101.60 2kgj n THR 59 Ca 0.00 -0.87 -0.40 0.00 -2.27 0.00 0.00 64.05 60.51 2kgj n THR 59 Cb 0.16 0.68 -0.05 0.00 -2.10 0.00 0.00 70.33 69.03 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 -0.95 4.99 0.63 2.28 1.01 -1.25 -4.95 121.20 122.96 2kgj s ILE 60 Ca 0.18 1.47 -0.17 0.00 0.00 0.00 0.00 60.65 62.13 2kgj s ILE 60 Cb 0.10 -4.06 -0.02 0.00 0.01 0.00 0.00 42.46 38.50 2kgj s ILE 60 CO 0.14 0.17 1.18 -2.16 0.00 0.00 0.00 174.94 174.26 2kgj s PRO 61 N 1.34 2.81 0.53 2.79 0.04 -1.26 -4.86 135.00 136.38 2kgj s PRO 61 Ca 0.37 1.71 0.34 0.00 0.04 0.00 0.00 61.00 63.46 2kgj s PRO 61 Cb -0.17 -1.92 1.87 0.00 0.04 0.00 0.00 34.50 34.31 2kgj s PRO 61 CO 0.16 -1.31 2.05 0.38 0.04 0.00 0.00 177.00 178.32 2kgj h ASP 62 N 0.52 0.00 -0.20 6.66 2.03 -1.98 -1.78 116.42 121.67 2kgj h ASP 62 Ca -0.49 0.00 -0.02 0.00 -0.73 0.00 0.00 57.03 55.79 2kgj h ASP 62 Cb 1.28 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.78 2kgj h ASP 62 CO 0.54 0.00 0.06 -0.08 -1.03 0.00 0.00 179.24 178.73 2kgj h GLU 63 N 0.00 0.32 0.00 4.15 4.81 -2.01 -2.37 114.58 119.48 2kgj h GLU 63 Ca 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 2kgj h GLU 63 Cb 0.06 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.39 2kgj h GLU 63 CO 0.00 0.42 -0.26 -0.07 -0.73 0.00 0.00 179.01 178.37 2kgj h LEU 64 N 0.16 0.00 -1.62 1.64 4.07 -1.71 -3.05 115.31 114.79 2kgj h LEU 64 Ca 0.07 -0.08 -0.04 0.00 0.08 0.00 0.00 57.88 57.91 2kgj h LEU 64 Cb 0.23 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.97 2kgj h LEU 64 CO -0.00 0.04 -0.14 0.11 -1.08 0.00 0.00 178.44 177.37 2kgj h LYS 65 N 0.00 0.06 0.00 1.13 1.79 -1.09 -1.51 116.57 116.95 2kgj h LYS 65 Ca 0.00 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 2kgj h LYS 65 Cb 0.75 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.39 2kgj h LYS 65 CO 0.00 0.21 0.00 0.09 -1.08 0.00 0.00 179.45 178.67 2kgj n ASN 66 N -4.34 0.23 0.12 0.86 3.02 -0.92 -3.03 115.26 111.20 2kgj n ASN 66 Ca -0.02 0.54 -0.02 0.00 -0.03 0.00 0.00 54.58 55.05 2kgj n ASN 66 Cb 0.23 -0.60 0.20 0.00 -0.61 0.00 0.00 39.78 39.01 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 2.59 1.05 -0.72 5.41 0.00 -1.41 -3.47 119.26 122.72 2kgj h ALA 67 Ca 0.00 -0.48 -0.31 0.00 0.00 0.00 0.00 54.91 54.12 2kgj h ALA 67 Cb 0.40 -0.09 -0.12 0.00 0.00 0.00 0.00 17.79 17.98 2kgj h ALA 67 CO 0.00 0.66 -0.28 0.41 0.00 0.00 0.00 179.25 180.04 2kgj n GLY 68 N 0.01 1.53 3.50 0.00 0.00 -1.17 -4.88 105.19 104.18 2kgj n GLY 68 Ca -0.02 -0.23 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 -3.45 4.34 -0.26 0.99 1.43 -1.26 -4.75 118.68 115.72 2kgj s LEU 69 Ca 0.00 -1.70 -0.04 0.00 -1.03 0.00 0.00 54.13 51.37 2kgj s LEU 69 Cb 0.00 -2.47 -0.15 0.00 0.03 0.00 0.00 46.19 43.60 2kgj s LEU 69 CO 0.00 -1.29 -0.27 1.17 0.23 0.00 0.00 176.35 176.19 2kgj n LYS 70 N 7.64 0.62 -4.37 1.70 3.00 -1.26 -4.98 118.16 120.51 2kgj n LYS 70 Ca 0.25 0.18 -0.34 0.00 -0.00 0.00 0.00 58.31 58.40 2kgj n LYS 70 Cb 0.50 -1.50 -0.11 0.00 0.00 0.00 0.00 35.03 33.93 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 -2.51 3.32 0.31 1.64 2.12 -1.26 -4.96 118.70 117.36 2kgj s GLU 71 Ca -0.36 -0.45 -0.29 0.00 0.36 0.00 0.00 54.97 54.23 2kgj s GLU 71 Cb 0.11 -2.86 -0.10 0.00 0.26 0.00 0.00 34.13 31.53 2kgj s GLU 71 CO 0.55 0.49 1.33 0.21 -0.54 0.00 0.00 175.26 177.30 2kgj s LYS 72 N -0.30 4.34 0.00 4.30 2.20 -1.26 -3.07 119.74 125.95 2kgj s LYS 72 Ca 0.06 2.23 0.00 0.00 -0.36 0.00 0.00 55.97 57.90 2kgj s LYS 72 Cb -0.12 -3.08 0.00 0.00 -1.51 0.00 0.00 37.83 33.12 2kgj s LYS 72 CO 0.02 -0.24 0.00 0.41 -0.36 0.00 0.00 175.35 175.18 2kgj n GLY 73 N 1.07 0.62 3.71 5.54 0.00 -1.25 -5.08 105.19 109.80 2kgj n GLY 73 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.63 4.26 0.23 1.61 0.74 -1.18 -5.00 119.66 119.70 2kgj s GLN 74 Ca 0.00 0.24 -0.05 0.00 0.05 0.00 0.00 55.36 55.60 2kgj s GLN 74 Cb 0.00 -3.47 -0.02 0.00 1.10 0.00 0.00 33.01 30.62 2kgj s GLN 74 CO 0.00 0.12 0.29 -0.48 -0.55 0.00 0.00 175.29 174.68 2kgj s LEU 75 N 0.79 0.84 -0.05 3.68 0.05 -1.26 -2.51 118.68 120.23 2kgj s LEU 75 Ca 0.20 -1.23 -0.00 0.00 0.05 0.00 0.00 54.13 53.15 2kgj s LEU 75 Cb -0.14 1.00 0.00 0.00 -2.05 0.00 0.00 46.19 45.00 2kgj s LEU 75 CO 0.07 -1.00 0.04 -0.24 -0.55 0.00 0.00 176.35 174.67 2kgj n SER 76 N -0.44 -2.01 -4.48 1.48 2.88 -1.23 -5.03 113.62 104.80 2kgj n SER 76 Ca 0.01 -0.02 -0.43 0.00 -1.33 0.00 0.00 58.87 57.10 2kgj n SER 76 Cb 0.64 -0.67 -0.10 0.00 -0.75 0.00 0.00 64.21 63.33 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 -3.05 1.96 -0.34 0.46 0.00 -1.12 -4.99 107.32 100.24 2kgj s GLY 77 Ca 0.00 -1.59 -0.11 0.00 0.00 0.00 0.00 44.72 43.02 2kgj s GLY 77 CO 0.03 1.00 0.20 0.14 0.00 0.00 0.00 173.10 174.46 2kgj s VAL 78 N 1.86 4.76 -0.35 1.40 1.01 -1.26 -0.58 120.40 127.24 2kgj s VAL 78 Ca 0.08 -0.55 -0.15 0.00 0.00 0.00 0.00 61.98 61.35 2kgj s VAL 78 Cb -0.18 -3.52 -0.01 0.00 0.00 0.00 0.00 36.38 32.67 2kgj s VAL 78 CO 0.11 -0.08 0.37 -0.63 0.00 0.00 0.00 175.10 174.88 2kgj s ILE 79 N 1.62 5.16 -0.38 2.22 -1.09 0.12 -4.94 121.20 123.90 2kgj s ILE 79 Ca 0.04 0.02 -0.26 0.00 -2.23 0.00 0.00 60.65 58.22 2kgj s ILE 79 Cb -0.18 -3.85 0.02 0.00 -1.58 0.00 0.00 42.46 36.87 2kgj s ILE 79 CO 0.07 -0.13 0.95 -0.75 -1.23 0.00 0.00 174.94 173.86 2kgj s LYS 80 N 2.04 3.83 0.34 2.79 2.36 -1.26 -1.54 119.74 128.30 2kgj s LYS 80 Ca 0.12 0.58 0.07 0.00 -2.55 0.00 0.00 55.97 54.19 2kgj s LYS 80 Cb -0.17 -3.81 -0.07 0.00 -1.05 0.00 0.00 37.83 32.73 2kgj s LYS 80 CO 0.12 -0.99 -0.02 -1.12 1.55 0.00 0.00 175.35 174.88 2kgj s SER 81 N 1.92 3.28 0.15 1.43 0.01 -0.51 -5.03 113.70 114.96 2kgj s SER 81 Ca 0.39 -1.28 0.14 0.00 1.31 0.00 0.00 55.95 56.51 2kgj s SER 81 Cb -0.12 -0.27 -0.07 0.00 0.21 0.00 0.00 66.02 65.77 2kgj s SER 81 CO 0.20 -0.39 1.13 -1.28 0.41 0.00 0.00 173.24 173.31 2kgj h SER 82 N 2.03 0.00 0.93 2.44 0.87 -2.04 -3.21 113.55 114.57 2kgj h SER 82 Ca -0.42 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.14 2kgj h SER 82 Cb 1.24 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.20 2kgj h SER 82 CO 0.73 0.63 0.00 1.33 -0.53 0.00 0.00 176.83 178.99 2kgj n VAL 83 N -3.10 0.26 -1.73 2.23 0.24 -1.26 -5.00 118.33 109.97 2kgj n VAL 83 Ca -0.04 0.03 0.00 0.00 -2.04 0.00 0.00 64.34 62.29 2kgj n VAL 83 Cb 0.82 -0.62 0.00 0.00 -1.47 0.00 0.00 33.84 32.57 2kgj n VAL 83 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2kgj n GLY 84 N 1.15 0.29 3.12 7.63 0.00 -1.21 -5.04 105.19 111.12 2kgj n GLY 84 Ca 0.06 -1.51 -0.27 0.00 0.00 0.00 0.00 46.02 44.30 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 -3.06 1.80 -0.12 1.61 0.40 -1.10 -1.42 117.98 116.09 2kgj s PHE 85 Ca 0.00 -0.62 -0.03 0.00 -0.60 0.00 0.00 56.93 55.68 2kgj s PHE 85 Cb 0.00 -1.24 -0.03 0.00 0.51 0.00 0.00 43.02 42.26 2kgj s PHE 85 CO 0.00 -0.25 -0.00 -1.17 0.70 0.00 0.00 175.22 174.49 2kgj s LEU 86 N 0.30 3.50 -0.21 -0.37 2.96 -0.59 -0.30 118.68 123.97 2kgj s LEU 86 Ca -0.10 0.05 -0.05 0.00 -0.22 0.00 0.00 54.13 53.80 2kgj s LEU 86 Cb -0.14 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.70 2kgj s LEU 86 CO 0.04 0.28 0.01 -0.63 -1.32 0.00 0.00 176.35 174.73 2kgj s ILE 87 N -0.31 4.02 -0.06 6.68 -1.09 0.11 0.13 121.20 130.69 2kgj s ILE 87 Ca 0.06 -0.29 0.03 0.00 -2.23 0.00 0.00 60.65 58.22 2kgj s ILE 87 Cb -0.12 -2.83 -0.03 0.00 -1.58 0.00 0.00 42.46 37.91 2kgj s ILE 87 CO 0.02 0.42 -0.13 0.54 -1.23 0.00 0.00 174.94 174.56 2kgj s VAL 88 N 1.07 3.17 0.03 2.92 0.11 0.25 -1.30 120.40 126.65 2kgj s VAL 88 Ca 0.02 -0.68 0.02 0.00 -2.93 0.00 0.00 61.98 58.41 2kgj s VAL 88 Cb -0.14 -2.26 -0.02 0.00 -1.53 0.00 0.00 36.38 32.43 2kgj s VAL 88 CO 0.02 0.59 -0.07 -0.60 -3.33 0.00 0.00 175.10 171.71 2kgj s ARG 89 N -0.69 0.48 -0.44 1.54 3.52 0.19 -2.79 118.95 120.76 2kgj s ARG 89 Ca 0.11 -0.62 -0.19 0.00 -0.13 0.00 0.00 55.73 54.89 2kgj s ARG 89 Cb -0.11 -0.27 0.03 0.00 -1.56 0.00 0.00 34.95 33.04 2kgj s ARG 89 CO 0.01 0.05 0.53 -0.51 -0.81 0.00 0.00 175.30 174.57 2kgj s LEU 90 N -1.27 4.76 -0.12 -0.88 1.43 -1.04 -0.02 118.68 121.53 2kgj s LEU 90 Ca -0.08 -0.59 -0.14 0.00 -1.03 0.00 0.00 54.13 52.28 2kgj s LEU 90 Cb -0.08 -2.51 -0.13 0.00 0.03 0.00 0.00 46.19 43.49 2kgj s LEU 90 CO 0.00 -0.69 0.36 -0.78 0.23 0.00 0.00 176.35 175.48 2kgj h ASP 91 N 8.81 0.00 -5.04 2.29 3.58 -1.62 -3.33 116.42 121.13 2kgj h ASP 91 Ca -0.26 -0.48 -0.03 0.00 0.42 0.00 0.00 57.03 56.67 2kgj h ASP 91 Cb 1.10 0.00 -0.12 0.00 1.72 0.00 0.00 39.33 42.03 2kgj h ASP 91 CO 0.85 0.76 0.08 -0.62 -2.88 0.00 0.00 179.24 177.44 2kgj s ASP 92 N -5.90 -0.41 -0.10 2.28 2.15 -1.22 -4.82 116.67 108.65 2kgj s ASP 92 Ca -0.10 -0.16 0.02 0.00 0.43 0.00 0.00 52.55 52.75 2kgj s ASP 92 Cb -0.01 0.55 0.01 0.00 -0.30 0.00 0.00 42.92 43.16 2kgj s ASP 92 CO 0.34 -0.92 -0.17 -0.63 -0.17 0.00 0.00 175.17 173.62 2kgj s ILE 93 N -3.78 1.56 0.22 4.11 1.09 -1.26 -0.58 121.20 122.55 2kgj s ILE 93 Ca 0.02 -0.69 0.10 0.00 -1.10 0.00 0.00 60.65 58.98 2kgj s ILE 93 Cb 0.00 -1.40 -0.04 0.00 -1.06 0.00 0.00 42.46 39.96 2kgj s ILE 93 CO -0.12 0.45 -0.12 -1.10 -0.10 0.00 0.00 174.94 173.95 2kgj s GLN 94 N 0.80 1.96 0.00 2.79 -0.21 0.75 -4.71 119.66 121.04 2kgj s GLN 94 Ca -0.10 -1.42 0.00 0.00 0.02 0.00 0.00 55.36 53.86 2kgj s GLN 94 Cb -0.16 -2.05 0.00 0.00 1.00 0.00 0.00 33.01 31.81 2kgj s GLN 94 CO 0.01 0.40 0.00 0.00 -2.12 0.00 0.00 175.29 173.58 2kgj n ALA 95 N -0.21 0.00 -0.04 6.09 0.00 -1.26 -2.52 120.51 122.57 2kgj n ALA 95 Ca -0.09 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.26 2kgj n ALA 95 Cb 0.57 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.99 2kgj n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kgj h ALA 96 N 0.00 0.18 0.00 0.00 0.00 -1.87 0.39 119.26 117.96 2kgj h ALA 96 Ca 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2kgj h ALA 96 Cb 0.00 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 2kgj h ALA 96 CO 0.00 -0.42 -0.08 1.25 0.00 0.00 0.00 179.25 180.01 2kgj h HIS 97 N 0.09 0.00 0.00 0.00 6.17 -1.84 -2.45 115.15 117.11 2kgj h HIS 97 Ca 0.09 0.00 -0.23 0.00 0.71 0.00 0.00 60.37 60.94 2kgj h HIS 97 Cb 0.10 0.00 -0.04 0.00 2.52 0.00 0.00 27.41 29.99 2kgj h HIS 97 CO -0.16 0.03 -1.79 1.58 0.71 0.00 0.00 177.93 178.30 2kgj n HIS 98 N -3.09 0.64 0.02 5.26 -0.00 -1.02 -2.99 115.22 114.04 2kgj n HIS 98 Ca 0.04 0.22 -0.01 0.00 -0.00 0.00 0.00 57.72 57.97 2kgj n HIS 98 Cb 0.54 -1.03 -0.00 0.00 -0.00 0.00 0.00 29.99 29.50 2kgj n HIS 98 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kgj h HIS 99 N 0.00 -0.05 -0.46 1.57 3.86 -0.98 -3.41 115.15 115.68 2kgj h HIS 99 Ca -0.27 -0.00 -0.29 0.00 -1.16 0.00 0.00 60.37 58.64 2kgj h HIS 99 Cb 1.79 0.01 -0.40 0.00 1.06 0.00 0.00 27.41 29.88 2kgj h HIS 99 CO 0.00 -0.03 -1.05 0.72 0.86 0.00 0.00 177.93 178.43 2kgj n HIS 100 N -2.17 1.45 -3.13 2.45 8.25 -1.25 -5.03 115.22 115.78 2kgj n HIS 100 Ca -0.01 -2.05 -0.13 0.00 -0.26 0.00 0.00 57.72 55.28 2kgj n HIS 100 Cb 0.02 -0.25 0.01 0.00 1.12 0.00 0.00 29.99 30.89 2kgj n HIS 100 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kgj n HIS 101 N -0.56 -3.04 1.72 4.41 -0.00 -1.16 -5.05 115.22 111.54 2kgj n HIS 101 Ca 0.14 1.22 0.15 0.00 -0.00 0.00 0.00 57.72 59.23 2kgj n HIS 101 Cb 0.85 -3.56 0.71 0.00 -0.00 0.00 0.00 29.99 28.00 2kgj n HIS 101 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06