#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 0.43 -0.46 -2.82 0.00 -1.26 -5.11 119.66 110.44 2kgj s GLN 2 Ca 0.00 -0.10 -0.22 0.00 -0.00 0.00 0.00 55.36 55.03 2kgj s GLN 2 Cb 0.00 0.20 0.03 0.00 0.00 0.00 0.00 33.01 33.24 2kgj s GLN 2 CO 0.00 -0.18 0.75 -1.25 0.00 0.00 0.00 175.29 174.61 2kgj s PRO 3 N -2.24 3.34 0.58 9.60 0.04 -1.26 -5.04 135.00 140.02 2kgj s PRO 3 Ca 0.07 -0.25 -0.12 0.00 0.04 0.00 0.00 61.00 60.75 2kgj s PRO 3 Cb -0.01 -3.96 -0.05 0.00 0.04 0.00 0.00 34.50 30.52 2kgj s PRO 3 CO -0.05 -1.12 1.00 1.14 0.04 0.00 0.00 177.00 178.00 2kgj s GLN 4 N 3.17 3.67 0.09 4.56 -2.07 -1.26 -4.90 119.66 122.91 2kgj s GLN 4 Ca 0.27 0.74 0.06 0.00 -1.82 0.00 0.00 55.36 54.61 2kgj s GLN 4 Cb -0.13 -2.12 -0.03 0.00 -1.09 0.00 0.00 33.01 29.63 2kgj s GLN 4 CO 0.21 -0.47 -0.16 1.03 -1.32 0.00 0.00 175.29 174.58 2kgj s ARG 5 N -4.90 0.95 -0.06 9.60 0.52 -0.71 0.52 118.95 124.87 2kgj s ARG 5 Ca 0.55 -1.08 0.03 0.00 -0.52 0.00 0.00 55.73 54.71 2kgj s ARG 5 Cb -0.11 -0.98 0.01 0.00 0.52 0.00 0.00 34.95 34.39 2kgj s ARG 5 CO 0.48 0.21 -0.13 0.99 0.02 0.00 0.00 175.30 176.88 2kgj s THR 6 N -1.47 1.15 -0.40 0.02 2.01 0.66 0.40 115.64 118.01 2kgj s THR 6 Ca 0.03 -0.50 -0.18 0.00 0.31 0.00 0.00 61.69 61.35 2kgj s THR 6 Cb -0.09 -1.04 0.01 0.00 0.01 0.00 0.00 72.50 71.40 2kgj s THR 6 CO 0.03 0.35 0.47 -0.60 -0.69 0.00 0.00 174.62 174.18 2kgj s ARG 7 N 0.55 3.29 0.02 4.92 3.52 -0.90 -2.34 118.95 128.01 2kgj s ARG 7 Ca -0.12 -0.55 0.02 0.00 -0.13 0.00 0.00 55.73 54.94 2kgj s ARG 7 Cb -0.15 -3.91 -0.04 0.00 -1.56 0.00 0.00 34.95 29.29 2kgj s ARG 7 CO 0.03 -0.78 0.04 0.71 -0.81 0.00 0.00 175.30 174.49 2kgj s TYR 8 N 2.25 3.15 -0.06 5.12 2.02 -1.24 -0.99 117.35 127.61 2kgj s TYR 8 Ca 0.15 0.11 0.04 0.00 -0.37 0.00 0.00 57.07 56.99 2kgj s TYR 8 Cb -0.16 -1.67 0.00 0.00 -0.40 0.00 0.00 41.96 39.73 2kgj s TYR 8 CO 0.14 0.50 -0.17 -1.12 -1.57 0.00 0.00 175.55 173.34 2kgj s SER 9 N -1.85 2.19 0.03 2.29 0.01 -0.58 -2.55 113.70 113.25 2kgj s SER 9 Ca 0.23 -0.37 0.02 0.00 1.31 0.00 0.00 55.95 57.14 2kgj s SER 9 Cb -0.12 -0.82 -0.02 0.00 0.21 0.00 0.00 66.02 65.27 2kgj s SER 9 CO 0.14 0.11 -0.07 0.27 0.41 0.00 0.00 173.24 174.11 2kgj s ILE 10 N 0.31 0.46 0.01 1.44 -5.25 -0.52 0.21 121.20 117.86 2kgj s ILE 10 Ca -0.10 -0.98 -0.00 0.00 -0.99 0.00 0.00 60.65 58.58 2kgj s ILE 10 Cb -0.14 -0.53 -0.01 0.00 2.95 0.00 0.00 42.46 44.73 2kgj s ILE 10 CO 0.04 -0.36 -0.01 0.27 -1.79 0.00 0.00 174.94 173.09 2kgj s ILE 11 N -1.28 0.08 -0.25 8.37 -4.36 -0.59 -4.74 121.20 118.43 2kgj s ILE 11 Ca -0.10 -0.68 -0.08 0.00 -0.26 0.00 0.00 60.65 59.53 2kgj s ILE 11 Cb -0.09 -0.21 -0.04 0.00 1.25 0.00 0.00 42.46 43.37 2kgj s ILE 11 CO 0.00 -0.37 0.10 -1.10 0.24 0.00 0.00 174.94 173.81 2kgj s GLN 12 N -1.10 3.79 0.17 0.37 -0.21 -1.26 -0.91 119.66 120.50 2kgj s GLN 12 Ca -0.12 -0.41 -0.00 0.00 0.02 0.00 0.00 55.36 54.85 2kgj s GLN 12 Cb -0.07 -3.41 -0.04 0.00 1.00 0.00 0.00 33.01 30.48 2kgj s GLN 12 CO -0.01 -0.12 0.34 0.95 -2.12 0.00 0.00 175.29 174.33 2kgj s THR 13 N 1.49 5.25 -0.13 -0.19 -4.23 0.11 -0.83 115.64 117.12 2kgj s THR 13 Ca 0.06 -0.42 0.15 0.00 -1.18 0.00 0.00 61.69 60.31 2kgj s THR 13 Cb -0.15 -3.71 -0.05 0.00 1.34 0.00 0.00 72.50 69.93 2kgj s THR 13 CO 0.05 -0.10 1.14 0.11 -0.54 0.00 0.00 174.62 175.28 2kgj h LYS 14 N 2.22 0.00 -3.72 3.99 1.57 -1.86 -3.10 116.57 115.67 2kgj h LYS 14 Ca -0.48 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.23 2kgj h LYS 14 Cb 1.19 0.00 -0.12 0.00 0.08 0.00 0.00 32.23 33.38 2kgj h LYS 14 CO 0.69 0.42 -0.22 0.99 -0.57 0.00 0.00 179.45 180.77 2kgj s THR 15 N -2.94 0.05 0.29 -0.16 2.01 -1.26 -4.87 115.64 108.77 2kgj s THR 15 Ca 0.01 -1.22 0.01 0.00 0.31 0.00 0.00 61.69 60.79 2kgj s THR 15 Cb 0.08 -1.78 0.28 0.00 0.01 0.00 0.00 72.50 71.09 2kgj s THR 15 CO 0.78 -0.24 1.87 -0.08 -0.69 0.00 0.00 174.62 176.26 2kgj h GLU 16 N 2.44 1.00 -0.90 4.92 4.81 -1.98 -0.94 114.58 123.93 2kgj h GLU 16 Ca -0.31 -0.06 0.06 0.00 -0.13 0.00 0.00 59.36 58.93 2kgj h GLU 16 Cb 1.24 -0.23 -0.06 0.00 0.63 0.00 0.00 28.75 30.33 2kgj h GLU 16 CO 0.45 0.66 0.59 0.22 -0.73 0.00 0.00 179.01 180.20 2kgj h ASP 17 N 1.03 0.91 -0.35 1.04 1.82 -1.99 -1.43 116.42 117.45 2kgj h ASP 17 Ca 0.44 0.01 -0.07 0.00 -0.39 0.00 0.00 57.03 57.02 2kgj h ASP 17 Cb 0.34 -0.19 -0.02 0.00 0.68 0.00 0.00 39.33 40.14 2kgj h ASP 17 CO -0.20 0.59 -0.00 -0.33 -1.61 0.00 0.00 179.24 177.68 2kgj h GLU 18 N 1.03 0.72 -0.28 0.28 4.39 -1.57 -2.01 114.58 117.13 2kgj h GLU 18 Ca 0.39 -0.18 -0.17 0.00 0.34 0.00 0.00 59.36 59.74 2kgj h GLU 18 Cb 0.18 -0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2kgj h GLU 18 CO -0.14 0.73 -0.49 0.00 -1.16 0.00 0.00 179.01 177.95 2kgj h ALA 19 N 1.33 0.59 -0.67 3.43 0.00 -1.16 -3.01 119.26 119.78 2kgj h ALA 19 Ca 0.13 -0.49 0.03 0.00 0.00 0.00 0.00 54.91 54.58 2kgj h ALA 19 Cb 0.42 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 2kgj h ALA 19 CO 0.02 0.68 0.41 0.87 0.00 0.00 0.00 179.25 181.23 2kgj h LYS 20 N 0.62 0.78 -0.32 0.00 1.79 -0.63 0.19 116.57 118.99 2kgj h LYS 20 Ca 0.03 -0.05 -0.05 0.00 -2.18 0.00 0.00 60.65 58.40 2kgj h LYS 20 Cb 1.07 -0.18 -0.02 0.00 -1.58 0.00 0.00 32.23 31.53 2kgj h LYS 20 CO 0.11 0.52 -0.02 0.00 -1.08 0.00 0.00 179.45 178.97 2kgj h ALA 21 N 1.29 1.38 -0.01 3.86 0.00 -1.37 -0.60 119.26 123.81 2kgj h ALA 21 Ca 0.27 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 2kgj h ALA 21 Cb 0.03 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kgj h ALA 21 CO -0.11 0.43 -0.06 0.28 0.00 0.00 0.00 179.25 179.79 2kgj h VAL 22 N 0.48 1.52 0.00 0.00 2.07 -1.20 -3.11 116.25 116.01 2kgj h VAL 22 Ca 0.10 -1.62 -0.05 0.00 0.82 0.00 0.00 66.70 65.95 2kgj h VAL 22 Cb 0.34 2.57 -0.01 0.00 -1.52 0.00 0.00 31.29 32.68 2kgj h VAL 22 CO 0.01 0.43 -0.24 0.17 0.02 0.00 0.00 177.57 177.96 2kgj h LEU 23 N -0.58 0.00 -0.27 2.57 8.10 -0.51 -0.84 115.31 123.77 2kgj h LEU 23 Ca -0.00 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.97 2kgj h LEU 23 Cb 0.73 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.94 2kgj h LEU 23 CO 0.01 0.24 0.09 -0.78 -4.11 0.00 0.00 178.44 173.90 2kgj h ASP 24 N 0.00 0.39 0.04 0.17 3.58 -1.15 -1.64 116.42 117.81 2kgj h ASP 24 Ca -0.00 -0.19 -0.24 0.00 0.42 0.00 0.00 57.03 57.01 2kgj h ASP 24 Cb 0.47 -0.10 0.01 0.00 1.72 0.00 0.00 39.33 41.44 2kgj h ASP 24 CO 0.03 0.48 -0.93 -0.08 -2.88 0.00 0.00 179.24 175.86 2kgj h GLU 25 N 0.28 0.66 0.00 0.28 4.57 -1.36 -3.03 114.58 115.97 2kgj h GLU 25 Ca 0.09 -0.64 0.00 0.00 -1.18 0.00 0.00 59.36 57.62 2kgj h GLU 25 Cb 0.22 0.17 0.00 0.00 -0.16 0.00 0.00 28.75 28.98 2kgj h GLU 25 CO -0.00 1.25 0.00 1.37 -1.18 0.00 0.00 179.01 180.44 2kgj h LEU 26 N 0.40 0.00 -1.54 1.64 8.10 -1.17 -1.58 115.31 121.17 2kgj h LEU 26 Ca -0.09 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.89 2kgj h LEU 26 Cb 1.57 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.79 2kgj h LEU 26 CO 0.18 0.00 -0.05 0.78 -4.11 0.00 0.00 178.44 175.24 2kgj h ASN 27 N 0.00 0.00 1.22 0.17 2.35 -1.17 0.60 115.58 118.75 2kgj h ASN 27 Ca 0.00 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.64 2kgj h ASN 27 Cb 0.54 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.90 2kgj h ASN 27 CO 0.00 0.05 -0.55 0.11 -1.65 0.00 0.00 177.43 175.40 2kgj h LYS 28 N 0.00 0.00 -0.60 0.81 1.79 -1.36 -3.48 116.57 113.73 2kgj h LYS 28 Ca -0.00 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.41 2kgj h LYS 28 Cb 0.51 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 2kgj h LYS 28 CO 0.01 0.55 -0.08 0.41 -1.08 0.00 0.00 179.45 179.25 2kgj n GLY 29 N 0.94 0.31 0.04 3.86 0.00 0.20 -4.99 105.19 105.56 2kgj n GLY 29 Ca 0.01 -0.73 -0.03 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.97 -0.76 2.65 -0.02 0.00 -1.26 -4.96 105.19 99.88 2kgj n GLY 30 Ca -0.03 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.65 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 -4.85 1.67 -0.07 1.61 -1.08 -1.26 -5.00 116.67 107.69 2kgj s ASP 31 Ca -0.10 -0.22 -0.13 0.00 -0.52 0.00 0.00 52.55 51.58 2kgj s ASP 31 Cb 0.01 -0.17 -0.30 0.00 -1.46 0.00 0.00 42.92 41.00 2kgj s ASP 31 CO 0.14 -0.29 0.64 0.15 0.52 0.00 0.00 175.17 176.33 2kgj h PHE 32 N 8.43 0.63 -0.71 -5.34 3.57 -1.95 -3.34 116.94 118.23 2kgj h PHE 32 Ca -0.13 -0.46 0.14 0.00 3.53 0.00 0.00 57.97 61.04 2kgj h PHE 32 Cb 1.13 -0.03 -0.05 0.00 2.79 0.00 0.00 35.95 39.80 2kgj h PHE 32 CO 0.33 1.63 0.48 0.00 -2.23 0.00 0.00 178.31 178.52 2kgj h ALA 33 N 0.06 2.12 -0.26 2.41 0.00 -1.95 0.38 119.26 122.02 2kgj h ALA 33 Ca -0.33 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.51 2kgj h ALA 33 Cb 1.98 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 2kgj h ALA 33 CO 0.14 -0.31 -0.12 0.00 0.00 0.00 0.00 179.25 178.96 2kgj h ALA 34 N 1.66 0.37 -0.81 0.00 0.00 -1.92 -2.38 119.26 116.18 2kgj h ALA 34 Ca 0.34 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 2kgj h ALA 34 Cb 0.80 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.46 2kgj h ALA 34 CO -0.10 0.24 0.50 -0.07 0.00 0.00 0.00 179.25 179.82 2kgj h LEU 35 N 0.28 0.96 0.07 0.00 3.38 -1.14 -2.14 115.31 116.72 2kgj h LEU 35 Ca 0.06 -0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 2kgj h LEU 35 Cb 0.63 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 2kgj h LEU 35 CO 0.04 0.73 -0.05 0.00 0.09 0.00 0.00 178.44 179.25 2kgj h ALA 36 N 1.44 -0.11 -0.21 1.53 0.00 -0.85 -2.21 119.26 118.85 2kgj h ALA 36 Ca 0.29 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 55.05 2kgj h ALA 36 Cb -0.07 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 2kgj h ALA 36 CO -0.06 -0.57 -0.42 0.87 0.00 0.00 0.00 179.25 179.07 2kgj h LYS 37 N -0.12 0.51 0.04 0.00 1.57 -1.06 -2.69 116.57 114.81 2kgj h LYS 37 Ca -0.00 -0.26 -0.00 0.00 -1.87 0.00 0.00 60.65 58.51 2kgj h LYS 37 Cb 0.11 0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.43 2kgj h LYS 37 CO -0.00 0.84 -0.02 0.93 -0.57 0.00 0.00 179.45 180.63 2kgj h GLU 38 N 0.42 -0.05 0.00 3.15 3.07 -1.37 -3.41 114.58 116.39 2kgj h GLU 38 Ca 0.03 0.00 -0.14 0.00 -0.50 0.00 0.00 59.36 58.76 2kgj h GLU 38 Cb 0.91 0.01 -0.03 0.00 -0.84 0.00 0.00 28.75 28.81 2kgj h GLU 38 CO 0.08 0.38 -1.87 1.17 -1.40 0.00 0.00 179.01 177.37 2kgj n LYS 39 N -4.76 0.65 -3.55 2.33 3.00 -0.84 -4.97 118.16 110.04 2kgj n LYS 39 Ca -0.05 -0.02 -0.33 0.00 -0.00 0.00 0.00 58.31 57.91 2kgj n LYS 39 Cb 0.22 -1.62 -0.05 0.00 0.00 0.00 0.00 35.03 33.58 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 -5.16 6.62 0.00 3.14 0.15 -1.01 -4.72 113.70 112.71 2kgj s SER 40 Ca -0.07 0.79 0.29 0.00 0.70 0.00 0.00 55.95 57.67 2kgj s SER 40 Cb 0.10 -2.18 1.59 0.00 -1.71 0.00 0.00 66.02 63.83 2kgj s SER 40 CO 0.85 0.08 2.04 0.00 1.20 0.00 0.00 173.24 177.42 2kgj n ALA 41 N 0.47 2.65 0.16 5.45 0.00 -0.01 -3.93 120.51 125.30 2kgj n ALA 41 Ca -0.04 -0.26 0.11 0.00 0.00 0.00 0.00 53.44 53.25 2kgj n ALA 41 Cb 0.52 -1.40 0.57 0.00 0.00 0.00 0.00 19.45 19.14 2kgj n ALA 41 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2kgj n ASP 42 N -0.67 0.55 0.16 0.00 2.03 -1.26 -4.39 116.55 112.97 2kgj n ASP 42 Ca 0.22 0.75 0.08 0.00 0.52 0.00 0.00 54.79 56.36 2kgj n ASP 42 Cb 0.17 -0.82 0.44 0.00 -0.72 0.00 0.00 41.12 40.18 2kgj n ASP 42 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 2kgj n ILE 43 N -2.24 0.76 -0.21 5.18 -6.64 -1.25 0.98 119.36 115.95 2kgj n ILE 43 Ca -0.01 0.74 0.22 0.00 -1.77 0.00 0.00 62.75 61.93 2kgj n ILE 43 Cb 0.04 -1.74 0.59 0.00 -1.44 0.00 0.00 39.64 37.09 2kgj n ILE 43 CO 0.00 0.00 0.00 0.40 -1.77 0.00 0.00 176.55 175.18 2kgj h ILE 44 N 0.00 0.64 0.00 7.28 1.08 -1.95 -2.45 117.51 122.11 2kgj h ILE 44 Ca 0.00 -0.08 -0.00 0.00 -0.39 0.00 0.00 64.86 64.39 2kgj h ILE 44 Cb 0.39 0.37 -0.00 0.00 -3.07 0.00 0.00 36.82 34.51 2kgj h ILE 44 CO 0.00 0.04 -1.02 -1.20 -0.69 0.00 0.00 178.15 175.29 2kgj n SER 45 N -4.43 4.90 0.22 1.72 7.64 0.28 -4.70 113.62 119.24 2kgj n SER 45 Ca 0.18 0.00 0.05 0.00 1.01 0.00 0.00 58.87 60.11 2kgj n SER 45 Cb 0.78 1.00 0.48 0.00 -1.01 0.00 0.00 64.21 65.46 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 0.04 1.64 -0.59 -0.43 0.00 -1.23 -1.19 119.26 117.50 2kgj h ALA 46 Ca -0.00 -0.20 0.08 0.00 0.00 0.00 0.00 54.91 54.79 2kgj h ALA 46 Cb 0.06 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.78 2kgj h ALA 46 CO 0.00 0.27 0.40 0.00 0.00 0.00 0.00 179.25 179.92 2kgj h ARG 47 N 0.00 0.49 -0.52 0.00 3.08 -1.72 0.51 114.38 116.22 2kgj h ARG 47 Ca -0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.02 2kgj h ARG 47 Cb 0.38 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.32 2kgj h ARG 47 CO 0.03 0.32 0.00 0.27 -1.07 0.00 0.00 179.97 179.52 2kgj n ASN 48 N -4.48 2.26 0.00 7.04 6.94 -0.98 -4.83 115.26 121.22 2kgj n ASN 48 Ca 0.09 -2.16 0.00 0.00 -0.02 0.00 0.00 54.58 52.49 2kgj n ASN 48 Cb 0.29 -0.36 0.00 0.00 -2.36 0.00 0.00 39.78 37.35 2kgj n ASN 48 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 2kgj n GLY 49 N 0.73 1.07 2.33 4.83 0.00 0.17 -4.16 105.19 110.17 2kgj n GLY 49 Ca 0.11 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.73 0.61 3.61 -0.02 0.00 -0.49 -4.37 105.19 102.80 2kgj n GLY 50 Ca 0.00 -0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.32 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 -2.38 6.67 0.41 1.61 2.15 -1.24 -1.44 116.67 122.44 2kgj s ASP 51 Ca 0.00 0.61 0.23 0.00 0.43 0.00 0.00 52.55 53.82 2kgj s ASP 51 Cb 0.00 -2.43 0.35 0.00 -0.30 0.00 0.00 42.92 40.54 2kgj s ASP 51 CO 0.00 -0.72 1.59 0.00 -0.17 0.00 0.00 175.17 175.86 2kgj h MET 52 N 8.28 0.00 0.00 4.34 -0.00 -1.83 -3.48 114.93 122.24 2kgj h MET 52 Ca -0.24 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.46 2kgj h MET 52 Cb 1.09 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.69 2kgj h MET 52 CO 0.93 0.00 0.00 0.41 -0.00 0.00 0.00 176.91 178.25 2kgj n GLY 53 N 1.12 -0.19 3.51 -3.00 0.00 -1.26 -4.97 105.19 100.40 2kgj n GLY 53 Ca 0.04 -2.24 -0.41 0.00 0.00 0.00 0.00 46.02 43.41 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 0.00 3.22 0.13 1.61 0.52 -1.26 -3.61 118.94 119.54 2kgj s TRP 54 Ca 0.00 -0.27 0.01 0.00 0.02 0.00 0.00 56.10 55.86 2kgj s TRP 54 Cb 0.00 -2.61 -0.04 0.00 -1.15 0.00 0.00 33.47 29.67 2kgj s TRP 54 CO 0.00 -0.48 0.27 -0.48 0.02 0.00 0.00 176.95 176.28 2kgj s LEU 55 N 1.84 4.34 0.01 2.99 0.05 -0.99 -4.91 118.68 122.01 2kgj s LEU 55 Ca 0.08 0.23 -0.25 0.00 0.05 0.00 0.00 54.13 54.24 2kgj s LEU 55 Cb -0.18 -2.96 -0.05 0.00 -2.05 0.00 0.00 46.19 40.96 2kgj s LEU 55 CO 0.11 0.08 0.76 -1.61 -0.55 0.00 0.00 176.35 175.14 2kgj s GLU 56 N -3.01 4.48 0.46 1.48 2.02 -1.26 -0.25 118.70 122.62 2kgj s GLU 56 Ca 0.35 1.04 -0.24 0.00 0.02 0.00 0.00 54.97 56.14 2kgj s GLU 56 Cb -0.12 -3.40 -0.07 0.00 0.10 0.00 0.00 34.13 30.64 2kgj s GLU 56 CO 0.28 0.19 1.22 0.34 0.02 0.00 0.00 175.26 177.31 2kgj s ASP 57 N 0.31 6.09 0.00 -0.19 2.15 0.18 -1.23 116.67 123.98 2kgj s ASP 57 Ca 0.39 2.45 0.00 0.00 0.43 0.00 0.00 52.55 55.83 2kgj s ASP 57 Cb -0.20 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 39.81 2kgj s ASP 57 CO 0.22 -0.98 0.00 0.00 -0.17 0.00 0.00 175.17 174.23 2kgj n ALA 58 N -0.39 0.00 -0.10 3.66 0.00 -1.26 -4.70 120.51 117.71 2kgj n ALA 58 Ca 0.07 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.55 2kgj n ALA 58 Cb 0.46 -0.99 0.11 0.00 0.00 0.00 0.00 19.45 19.04 2kgj n ALA 58 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2kgj n THR 59 N -2.19 0.93 -2.85 0.00 -1.04 -0.37 -5.05 114.28 103.71 2kgj n THR 59 Ca 0.00 -0.97 -0.40 0.00 -2.04 0.00 0.00 64.05 60.64 2kgj n THR 59 Cb 0.26 0.55 -0.05 0.00 -1.82 0.00 0.00 70.33 69.26 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 2kgj s ILE 60 N -0.98 4.37 0.70 12.58 1.01 -1.19 -4.85 121.20 132.84 2kgj s ILE 60 Ca 0.18 1.90 -0.16 0.00 0.00 0.00 0.00 60.65 62.56 2kgj s ILE 60 Cb 0.09 -4.24 0.02 0.00 0.01 0.00 0.00 42.46 38.34 2kgj s ILE 60 CO 0.12 0.44 1.25 -2.84 0.00 0.00 0.00 174.94 173.91 2kgj s PRO 61 N -0.70 2.28 0.49 2.79 0.02 -1.26 -4.83 135.00 133.79 2kgj s PRO 61 Ca 0.41 1.90 0.25 0.00 0.02 0.00 0.00 61.00 63.58 2kgj s PRO 61 Cb -0.24 -1.83 1.29 0.00 0.02 0.00 0.00 34.50 33.74 2kgj s PRO 61 CO 0.28 -1.76 2.01 -0.44 -0.33 0.00 0.00 177.00 176.76 2kgj h ASP 62 N 0.04 0.00 0.71 2.53 5.19 -1.99 -0.02 116.42 122.87 2kgj h ASP 62 Ca -0.49 0.00 -0.06 0.00 -0.62 0.00 0.00 57.03 55.86 2kgj h ASP 62 Cb 1.31 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.82 2kgj h ASP 62 CO 0.51 0.16 -0.29 -0.08 -3.12 0.00 0.00 179.24 176.41 2kgj h GLU 63 N 0.00 0.00 0.00 3.56 4.81 -1.99 -1.93 114.58 119.03 2kgj h GLU 63 Ca -0.00 0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.17 2kgj h GLU 63 Cb 0.42 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.79 2kgj h GLU 63 CO 0.02 0.29 -0.37 -0.07 -0.73 0.00 0.00 179.01 178.16 2kgj h LEU 64 N 0.00 0.00 -0.10 1.64 -0.00 -1.36 -3.18 115.31 112.31 2kgj h LEU 64 Ca -0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.88 57.76 2kgj h LEU 64 Cb 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.39 2kgj h LEU 64 CO 0.04 0.28 -0.38 0.11 -0.00 0.00 0.00 178.44 178.49 2kgj h LYS 65 N 0.00 0.43 0.00 1.13 1.57 -1.08 -3.12 116.57 115.50 2kgj h LYS 65 Ca -0.01 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 2kgj h LYS 65 Cb 1.23 0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.60 2kgj h LYS 65 CO 0.04 0.96 0.00 0.27 -0.57 0.00 0.00 179.45 180.15 2kgj n ASN 66 N -4.34 0.00 0.11 0.86 0.23 -0.85 -2.07 115.26 109.20 2kgj n ASN 66 Ca -0.08 0.02 0.03 0.00 -0.53 0.00 0.00 54.58 54.02 2kgj n ASN 66 Cb 0.53 -0.30 0.43 0.00 -2.08 0.00 0.00 39.78 38.36 2kgj n ASN 66 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2kgj h ALA 67 N 3.01 1.61 0.00 -2.53 0.00 -1.52 -3.47 119.26 116.36 2kgj h ALA 67 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2kgj h ALA 67 Cb 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2kgj h ALA 67 CO 0.00 0.29 0.00 0.41 0.00 0.00 0.00 179.25 179.95 2kgj n GLY 68 N -1.09 0.39 3.28 0.00 0.00 -0.88 -4.84 105.19 102.05 2kgj n GLY 68 Ca -0.00 -0.95 -0.44 0.00 0.00 0.00 0.00 46.02 44.63 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 0.00 6.35 -0.25 0.99 1.43 -1.26 -4.77 118.68 121.17 2kgj s LEU 69 Ca 0.00 -3.03 -0.01 0.00 -1.03 0.00 0.00 54.13 50.06 2kgj s LEU 69 Cb 0.00 -2.13 -0.15 0.00 0.03 0.00 0.00 46.19 43.93 2kgj s LEU 69 CO 0.00 -0.44 -0.24 0.29 0.23 0.00 0.00 176.35 176.19 2kgj n LYS 70 N 3.45 0.60 -3.41 1.70 4.76 -1.26 -4.97 118.16 119.03 2kgj n LYS 70 Ca 0.16 0.16 -0.38 0.00 -2.87 0.00 0.00 58.31 55.39 2kgj n LYS 70 Cb 0.43 -1.48 -0.07 0.00 -1.84 0.00 0.00 35.03 32.07 2kgj n LYS 70 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 2kgj s GLU 71 N -2.49 4.24 0.21 1.97 0.41 -1.26 -5.03 118.70 116.76 2kgj s GLU 71 Ca -0.34 0.24 -0.30 0.00 -0.41 0.00 0.00 54.97 54.16 2kgj s GLU 71 Cb 0.10 -3.48 -0.09 0.00 -1.78 0.00 0.00 34.13 28.87 2kgj s GLU 71 CO 0.54 0.09 1.42 0.21 -0.49 0.00 0.00 175.26 177.03 2kgj s LYS 72 N 0.90 4.30 0.00 1.61 2.20 -1.26 -2.63 119.74 124.85 2kgj s LYS 72 Ca 0.20 2.22 0.00 0.00 -0.36 0.00 0.00 55.97 58.03 2kgj s LYS 72 Cb -0.14 -3.15 0.00 0.00 -1.51 0.00 0.00 37.83 33.03 2kgj s LYS 72 CO 0.07 -0.40 0.00 0.41 -0.36 0.00 0.00 175.35 175.07 2kgj n GLY 73 N 2.55 0.55 3.70 5.54 0.00 -1.24 -5.07 105.19 111.23 2kgj n GLY 73 Ca 0.08 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.65 4.38 0.22 1.61 0.74 -1.08 -4.95 119.66 119.93 2kgj s GLN 74 Ca 0.00 0.84 -0.06 0.00 0.05 0.00 0.00 55.36 56.19 2kgj s GLN 74 Cb 0.00 -3.48 -0.03 0.00 1.10 0.00 0.00 33.01 30.60 2kgj s GLN 74 CO 0.00 -0.03 0.26 -0.48 -0.55 0.00 0.00 175.29 174.49 2kgj s LEU 75 N 1.15 0.83 -0.12 3.68 2.34 -1.26 -2.31 118.68 122.99 2kgj s LEU 75 Ca 0.36 -1.21 -0.00 0.00 0.06 0.00 0.00 54.13 53.34 2kgj s LEU 75 Cb -0.17 0.92 0.00 0.00 -0.56 0.00 0.00 46.19 46.38 2kgj s LEU 75 CO 0.16 -0.96 0.10 -1.54 -1.06 0.00 0.00 176.35 173.05 2kgj n SER 76 N -0.31 -2.18 -4.45 1.48 3.41 -1.21 -4.98 113.62 105.38 2kgj n SER 76 Ca 0.00 -0.06 -0.44 0.00 -0.26 0.00 0.00 58.87 58.12 2kgj n SER 76 Cb 0.64 -0.94 -0.05 0.00 -0.26 0.00 0.00 64.21 63.61 2kgj n SER 76 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2kgj s GLY 77 N -3.09 1.63 -0.37 5.00 0.00 -1.13 -4.96 107.32 104.41 2kgj s GLY 77 Ca 0.02 -1.71 -0.15 0.00 0.00 0.00 0.00 44.72 42.88 2kgj s GLY 77 CO 0.07 1.71 0.35 0.14 0.00 0.00 0.00 173.10 175.36 2kgj s VAL 78 N 3.15 5.19 -0.23 1.40 1.01 -1.26 -1.00 120.40 128.66 2kgj s VAL 78 Ca 0.19 -0.17 -0.08 0.00 0.00 0.00 0.00 61.98 61.92 2kgj s VAL 78 Cb -0.18 -3.86 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 2kgj s VAL 78 CO 0.13 -0.17 0.09 -0.63 0.00 0.00 0.00 175.10 174.51 2kgj s ILE 79 N 1.94 4.69 -0.11 2.22 -1.09 0.15 -4.93 121.20 124.08 2kgj s ILE 79 Ca 0.10 -0.05 -0.27 0.00 -2.23 0.00 0.00 60.65 58.20 2kgj s ILE 79 Cb -0.17 -3.17 -0.02 0.00 -1.58 0.00 0.00 42.46 37.52 2kgj s ILE 79 CO 0.12 0.37 0.89 -0.75 -1.23 0.00 0.00 174.94 174.34 2kgj s LYS 80 N 1.13 4.40 0.16 2.79 2.20 -1.26 -0.68 119.74 128.49 2kgj s LYS 80 Ca 0.05 1.19 0.06 0.00 -0.36 0.00 0.00 55.97 56.90 2kgj s LYS 80 Cb -0.14 -3.53 -0.04 0.00 -1.51 0.00 0.00 37.83 32.61 2kgj s LYS 80 CO 0.04 -0.22 -0.12 0.45 -0.36 0.00 0.00 175.35 175.14 2kgj s SER 81 N 1.06 2.08 0.48 1.43 0.15 0.36 -4.98 113.70 114.28 2kgj s SER 81 Ca 0.44 -0.97 0.23 0.00 0.70 0.00 0.00 55.95 56.35 2kgj s SER 81 Cb -0.18 -0.06 1.21 0.00 -1.71 0.00 0.00 66.02 65.27 2kgj s SER 81 CO 0.18 -0.24 1.98 0.77 1.20 0.00 0.00 173.24 177.13 2kgj h SER 82 N 2.87 0.00 0.95 5.45 4.64 -2.03 -1.93 113.55 123.50 2kgj h SER 82 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 2kgj h SER 82 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 2kgj h SER 82 CO 0.60 0.19 -0.19 1.33 -0.87 0.00 0.00 176.83 177.89 2kgj n VAL 83 N -3.71 0.14 -0.79 0.95 0.24 -1.26 -5.03 118.33 108.87 2kgj n VAL 83 Ca -0.02 -0.08 0.00 0.00 -2.04 0.00 0.00 64.34 62.21 2kgj n VAL 83 Cb 0.30 -0.30 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 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 1.45 0.67 3.55 7.63 0.00 -0.73 -4.96 105.19 112.80 2kgj n GLY 84 Ca 0.06 -1.74 -0.34 0.00 0.00 0.00 0.00 46.02 44.01 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 -2.89 2.90 -0.08 1.61 0.40 -1.17 -0.49 117.98 118.26 2kgj s PHE 85 Ca 0.00 -0.07 0.02 0.00 -0.60 0.00 0.00 56.93 56.29 2kgj s PHE 85 Cb 0.00 -1.72 -0.02 0.00 0.51 0.00 0.00 43.02 41.79 2kgj s PHE 85 CO 0.00 0.25 -0.15 -1.17 0.70 0.00 0.00 175.22 174.86 2kgj s LEU 86 N -0.64 2.68 -0.20 -0.37 2.96 0.15 0.05 118.68 123.30 2kgj s LEU 86 Ca 0.10 -0.27 -0.03 0.00 -0.22 0.00 0.00 54.13 53.71 2kgj s LEU 86 Cb -0.11 -1.56 -0.01 0.00 0.50 0.00 0.00 46.19 45.01 2kgj s LEU 86 CO 0.02 0.27 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.61 2kgj s ILE 87 N -0.27 3.16 -0.08 6.68 1.01 -0.08 0.30 121.20 131.92 2kgj s ILE 87 Ca 0.02 -0.57 -0.02 0.00 0.00 0.00 0.00 60.65 60.07 2kgj s ILE 87 Cb -0.13 -2.42 -0.03 0.00 0.01 0.00 0.00 42.46 39.89 2kgj s ILE 87 CO 0.03 0.45 0.02 0.54 0.00 0.00 0.00 174.94 175.98 2kgj s VAL 88 N 1.32 4.42 0.00 2.92 0.11 -0.17 -1.54 120.40 127.46 2kgj s VAL 88 Ca 0.04 -0.23 0.03 0.00 -2.93 0.00 0.00 61.98 58.89 2kgj s VAL 88 Cb -0.14 -2.88 -0.01 0.00 -1.53 0.00 0.00 36.38 31.82 2kgj s VAL 88 CO -0.04 0.59 -0.11 -0.60 -3.33 0.00 0.00 175.10 171.62 2kgj s ARG 89 N -0.96 0.80 -0.45 1.54 3.52 0.13 -2.86 118.95 120.68 2kgj s ARG 89 Ca 0.14 -0.46 -0.19 0.00 -0.13 0.00 0.00 55.73 55.09 2kgj s ARG 89 Cb -0.11 -0.77 0.03 0.00 -1.56 0.00 0.00 34.95 32.54 2kgj s ARG 89 CO 0.03 0.20 0.55 -0.51 -0.81 0.00 0.00 175.30 174.77 2kgj s LEU 90 N -0.50 4.78 -0.12 -0.88 1.43 -0.98 -1.53 118.68 120.88 2kgj s LEU 90 Ca 0.02 -0.63 -0.15 0.00 -1.03 0.00 0.00 54.13 52.34 2kgj s LEU 90 Cb -0.05 -2.51 -0.13 0.00 0.03 0.00 0.00 46.19 43.53 2kgj s LEU 90 CO -0.00 -0.72 0.36 -0.78 0.23 0.00 0.00 176.35 175.44 2kgj h ASP 91 N 8.84 0.00 -5.10 2.29 3.58 -1.40 -3.28 116.42 121.35 2kgj h ASP 91 Ca -0.26 -0.49 0.02 0.00 0.42 0.00 0.00 57.03 56.72 2kgj h ASP 91 Cb 1.10 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 42.09 2kgj h ASP 91 CO 0.87 0.77 0.09 -0.62 -2.88 0.00 0.00 179.24 177.47 2kgj s ASP 92 N -5.91 -0.18 -0.13 2.28 -1.08 -1.23 -4.75 116.67 105.66 2kgj s ASP 92 Ca -0.10 -0.75 -0.00 0.00 -0.52 0.00 0.00 52.55 51.18 2kgj s ASP 92 Cb -0.01 0.67 0.02 0.00 -1.46 0.00 0.00 42.92 42.14 2kgj s ASP 92 CO 0.35 -1.27 -0.10 -0.63 0.52 0.00 0.00 175.17 174.04 2kgj s ILE 93 N -3.94 1.24 -0.16 4.11 -1.09 -1.26 -2.11 121.20 117.98 2kgj s ILE 93 Ca 0.16 -0.42 -0.07 0.00 -2.23 0.00 0.00 60.65 58.09 2kgj s ILE 93 Cb -0.04 -1.21 -0.04 0.00 -1.58 0.00 0.00 42.46 39.59 2kgj s ILE 93 CO 0.08 0.40 0.09 -1.58 -1.23 0.00 0.00 174.94 172.70 2kgj s GLN 94 N 1.62 3.76 0.00 2.79 0.74 0.16 -4.69 119.66 124.04 2kgj s GLN 94 Ca 0.05 -0.27 0.00 0.00 0.05 0.00 0.00 55.36 55.19 2kgj s GLN 94 Cb -0.13 -3.20 0.00 0.00 1.10 0.00 0.00 33.01 30.78 2kgj s GLN 94 CO -0.09 0.47 0.00 0.00 -0.55 0.00 0.00 175.29 175.12 2kgj n ALA 95 N 2.94 0.00 -1.52 1.58 0.00 -1.26 -1.74 120.51 120.51 2kgj n ALA 95 Ca -0.18 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 52.86 2kgj n ALA 95 Cb 0.53 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.91 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 0.00 0.74 -0.27 0.00 0.00 -1.26 -0.78 120.51 118.94 2kgj n ALA 96 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 53.44 52.86 2kgj n ALA 96 Cb 0.00 -2.82 0.00 0.00 0.00 0.00 0.00 19.45 16.63 2kgj n ALA 96 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 2kgj n HIS 97 N 13.20 0.00 0.08 0.00 -0.00 0.03 -4.76 115.22 123.76 2kgj n HIS 97 Ca 0.46 0.00 -0.05 0.00 -0.00 0.00 0.00 57.72 58.12 2kgj n HIS 97 Cb 0.34 -0.54 -0.08 0.00 -0.00 0.00 0.00 29.99 29.71 2kgj n HIS 97 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2kgj h HIS 98 N 0.00 0.00 -0.89 1.57 6.17 -1.14 -3.04 115.15 117.81 2kgj h HIS 98 Ca 0.00 0.00 -0.44 0.00 0.71 0.00 0.00 60.37 60.64 2kgj h HIS 98 Cb 0.00 0.00 -0.26 0.00 2.52 0.00 0.00 27.41 29.67 2kgj h HIS 98 CO 0.00 0.90 0.56 0.72 0.71 0.00 0.00 177.93 180.82 2kgj n HIS 99 N -3.35 2.78 -0.83 5.26 8.25 -1.06 -4.85 115.22 121.42 2kgj n HIS 99 Ca 0.00 -1.66 0.00 0.00 -0.26 0.00 0.00 57.72 55.80 2kgj n HIS 99 Cb 0.89 -0.86 0.00 0.00 1.12 0.00 0.00 29.99 31.13 2kgj n HIS 99 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kgj n HIS 100 N -0.89 0.00 -4.38 4.41 -0.00 -1.15 -4.95 115.22 108.26 2kgj n HIS 100 Ca 0.53 0.00 -0.21 0.00 -0.00 0.00 0.00 57.72 58.04 2kgj n HIS 100 Cb 1.56 -0.93 -0.16 0.00 -0.00 0.00 0.00 29.99 30.46 2kgj n HIS 100 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kgj s HIS 101 N -2.01 0.98 0.00 1.57 4.02 -1.26 -4.96 115.29 113.63 2kgj s HIS 101 Ca 0.00 -0.27 0.00 0.00 1.02 0.00 0.00 55.06 55.81 2kgj s HIS 101 Cb 0.00 -0.72 0.00 0.00 -1.02 0.00 0.00 32.58 30.84 2kgj s HIS 101 CO 0.00 -0.13 0.22 1.58 1.02 0.00 0.00 174.74 177.43