#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 2.58 0.25 1.09 -0.21 -1.26 -5.13 119.66 116.99 2kgj s GLN 2 Ca 0.00 -0.87 -0.19 0.00 0.02 0.00 0.00 55.36 54.32 2kgj s GLN 2 Cb 0.00 -2.21 -0.08 0.00 1.00 0.00 0.00 33.01 31.72 2kgj s GLN 2 CO 0.00 0.40 0.74 -1.25 -2.12 0.00 0.00 175.29 173.06 2kgj s PRO 3 N -0.20 4.21 0.74 2.91 0.04 -1.26 -4.93 135.00 136.51 2kgj s PRO 3 Ca -0.02 0.85 -0.12 0.00 0.04 0.00 0.00 61.00 61.75 2kgj s PRO 3 Cb -0.13 -2.78 0.04 0.00 0.04 0.00 0.00 34.50 31.66 2kgj s PRO 3 CO 0.03 0.34 1.09 1.14 0.04 0.00 0.00 177.00 179.64 2kgj s GLN 4 N -2.19 2.45 0.07 4.56 -2.07 -1.26 -4.20 119.66 117.02 2kgj s GLN 4 Ca 0.46 1.20 0.06 0.00 -1.82 0.00 0.00 55.36 55.25 2kgj s GLN 4 Cb -0.15 -1.92 -0.03 0.00 -1.09 0.00 0.00 33.01 29.82 2kgj s GLN 4 CO 0.20 -1.50 -0.17 1.03 -1.32 0.00 0.00 175.29 173.54 2kgj s ARG 5 N -4.73 1.00 -0.04 9.60 0.52 0.13 0.75 118.95 126.18 2kgj s ARG 5 Ca 0.62 -0.96 0.05 0.00 -0.52 0.00 0.00 55.73 54.93 2kgj s ARG 5 Cb -0.18 -1.09 -0.01 0.00 0.52 0.00 0.00 34.95 34.20 2kgj s ARG 5 CO 0.52 0.26 -0.21 0.99 0.02 0.00 0.00 175.30 176.88 2kgj s THR 6 N -1.08 1.73 -0.39 0.02 2.01 0.14 -1.41 115.64 116.66 2kgj s THR 6 Ca 0.02 -0.89 -0.14 0.00 0.31 0.00 0.00 61.69 60.99 2kgj s THR 6 Cb -0.09 -1.46 0.01 0.00 0.01 0.00 0.00 72.50 70.96 2kgj s THR 6 CO 0.02 0.49 0.28 -0.60 -0.69 0.00 0.00 174.62 174.13 2kgj s ARG 7 N -0.14 3.14 -0.11 4.92 3.52 -0.44 -1.05 118.95 128.79 2kgj s ARG 7 Ca -0.02 -0.90 -0.04 0.00 -0.13 0.00 0.00 55.73 54.65 2kgj s ARG 7 Cb -0.12 -3.93 -0.04 0.00 -1.56 0.00 0.00 34.95 29.31 2kgj s ARG 7 CO 0.02 -0.66 0.05 0.71 -0.81 0.00 0.00 175.30 174.61 2kgj s TYR 8 N 1.70 3.29 -0.11 5.12 2.02 -1.20 -1.14 117.35 127.02 2kgj s TYR 8 Ca 0.05 0.26 -0.01 0.00 -0.37 0.00 0.00 57.07 57.01 2kgj s TYR 8 Cb -0.18 -1.88 -0.02 0.00 -0.40 0.00 0.00 41.96 39.48 2kgj s TYR 8 CO 0.10 0.49 -0.09 -1.12 -1.57 0.00 0.00 175.55 173.36 2kgj s SER 9 N -0.72 4.42 -0.01 2.29 0.01 0.11 -2.16 113.70 117.65 2kgj s SER 9 Ca 0.12 -0.17 -0.03 0.00 1.31 0.00 0.00 55.95 57.17 2kgj s SER 9 Cb -0.12 -1.48 -0.00 0.00 0.21 0.00 0.00 66.02 64.63 2kgj s SER 9 CO 0.02 0.23 0.07 0.27 0.41 0.00 0.00 173.24 174.24 2kgj s ILE 10 N -0.04 0.06 0.02 1.44 -5.25 -0.28 0.64 121.20 117.79 2kgj s ILE 10 Ca -0.01 -0.46 0.00 0.00 -0.99 0.00 0.00 60.65 59.20 2kgj s ILE 10 Cb -0.14 -0.25 -0.02 0.00 2.95 0.00 0.00 42.46 45.01 2kgj s ILE 10 CO 0.03 -0.25 -0.03 0.27 -1.79 0.00 0.00 174.94 173.17 2kgj s ILE 11 N -0.79 0.12 -0.38 8.37 -4.36 -0.56 -4.74 121.20 118.86 2kgj s ILE 11 Ca -0.09 -0.76 -0.14 0.00 -0.26 0.00 0.00 60.65 59.41 2kgj s ILE 11 Cb -0.05 -0.24 0.00 0.00 1.25 0.00 0.00 42.46 43.42 2kgj s ILE 11 CO 0.00 -0.40 0.29 -1.58 0.24 0.00 0.00 174.94 173.49 2kgj s GLN 12 N -1.20 3.24 0.04 0.37 0.74 -1.26 -0.74 119.66 120.85 2kgj s GLN 12 Ca -0.13 -0.81 -0.08 0.00 0.05 0.00 0.00 55.36 54.40 2kgj s GLN 12 Cb -0.08 -3.89 -0.05 0.00 1.10 0.00 0.00 33.01 30.08 2kgj s GLN 12 CO -0.01 -0.61 0.32 0.95 -0.55 0.00 0.00 175.29 175.40 2kgj s THR 13 N 1.74 5.21 -0.29 -0.34 -4.23 0.17 -0.15 115.64 117.77 2kgj s THR 13 Ca 0.06 0.28 0.21 0.00 -1.18 0.00 0.00 61.69 61.07 2kgj s THR 13 Cb -0.18 -3.60 0.12 0.00 1.34 0.00 0.00 72.50 70.18 2kgj s THR 13 CO 0.11 0.33 1.29 0.11 -0.54 0.00 0.00 174.62 175.91 2kgj h LYS 14 N 3.87 0.00 -3.86 3.99 1.57 -1.88 0.65 116.57 120.90 2kgj h LYS 14 Ca -0.50 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.18 2kgj h LYS 14 Cb 1.19 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 33.38 2kgj h LYS 14 CO 0.66 0.10 -0.32 0.99 -0.57 0.00 0.00 179.45 180.32 2kgj s THR 15 N -3.20 0.07 0.27 -0.16 2.01 -1.26 -4.73 115.64 108.65 2kgj s THR 15 Ca 0.03 -1.35 0.18 0.00 0.31 0.00 0.00 61.69 60.86 2kgj s THR 15 Cb 0.07 -1.77 0.13 0.00 0.01 0.00 0.00 72.50 70.95 2kgj s THR 15 CO 0.74 -0.34 1.80 -0.08 -0.69 0.00 0.00 174.62 176.06 2kgj h GLU 16 N 2.56 0.00 -0.96 4.92 4.81 -1.96 -0.98 114.58 122.97 2kgj h GLU 16 Ca -0.32 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 58.94 2kgj h GLU 16 Cb 1.23 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.55 2kgj h GLU 16 CO 0.49 0.35 0.63 0.22 -0.73 0.00 0.00 179.01 179.98 2kgj h ASP 17 N 0.00 1.07 -0.66 1.04 3.58 -1.99 0.24 116.42 119.70 2kgj h ASP 17 Ca -0.00 -0.02 -0.06 0.00 0.42 0.00 0.00 57.03 57.37 2kgj h ASP 17 Cb 0.76 -0.25 -0.03 0.00 1.72 0.00 0.00 39.33 41.53 2kgj h ASP 17 CO 0.05 0.75 0.19 -0.33 -2.88 0.00 0.00 179.24 177.01 2kgj h GLU 18 N 1.24 1.04 -0.22 0.28 4.39 -1.61 -2.05 114.58 117.66 2kgj h GLU 18 Ca 0.37 -0.23 -0.01 0.00 0.34 0.00 0.00 59.36 59.83 2kgj h GLU 18 Cb -0.05 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 28.45 2kgj h GLU 18 CO -0.10 0.91 0.09 0.00 -1.16 0.00 0.00 179.01 178.75 2kgj h ALA 19 N 1.08 0.28 -0.70 3.43 0.00 -0.25 0.19 119.26 123.30 2kgj h ALA 19 Ca 0.21 -0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.10 2kgj h ALA 19 Cb 0.32 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.96 2kgj h ALA 19 CO -0.00 -0.12 0.35 0.87 0.00 0.00 0.00 179.25 180.34 2kgj h LYS 20 N 0.20 0.59 -0.22 0.00 1.79 -0.46 0.44 116.57 118.91 2kgj h LYS 20 Ca 0.07 -0.04 -0.16 0.00 -2.18 0.00 0.00 60.65 58.35 2kgj h LYS 20 Cb 0.17 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 30.69 2kgj h LYS 20 CO -0.01 0.39 -0.53 0.00 -1.08 0.00 0.00 179.45 178.23 2kgj h ALA 21 N 1.41 0.66 0.02 3.86 0.00 -1.12 -2.67 119.26 121.42 2kgj h ALA 21 Ca 0.34 -0.50 -0.26 0.00 0.00 0.00 0.00 54.91 54.49 2kgj h ALA 21 Cb 0.33 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 18.05 2kgj h ALA 21 CO -0.25 0.68 -1.04 -0.24 0.00 0.00 0.00 179.25 178.40 2kgj h VAL 22 N 0.49 1.33 0.00 0.00 3.04 0.30 -3.22 116.25 118.19 2kgj h VAL 22 Ca 0.02 -2.36 -0.11 0.00 -1.01 0.00 0.00 66.70 63.24 2kgj h VAL 22 Cb 1.08 2.44 -0.02 0.00 -2.01 0.00 0.00 31.29 32.78 2kgj h VAL 22 CO 0.10 0.72 -0.53 0.17 -1.01 0.00 0.00 177.57 177.02 2kgj h LEU 23 N 0.32 0.00 -0.91 3.16 8.10 -0.20 -3.21 115.31 122.57 2kgj h LEU 23 Ca -0.12 0.00 0.05 0.00 0.11 0.00 0.00 57.88 57.92 2kgj h LEU 23 Cb 1.69 0.00 -0.06 0.00 -0.44 0.00 0.00 40.66 41.85 2kgj h LEU 23 CO 0.19 0.53 0.58 -0.78 -4.11 0.00 0.00 178.44 174.86 2kgj h ASP 24 N 0.00 0.95 -0.17 0.17 3.58 -1.48 0.55 116.42 120.02 2kgj h ASP 24 Ca -0.01 0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.33 2kgj h ASP 24 Cb 1.04 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.89 2kgj h ASP 24 CO 0.07 0.63 -0.33 -0.08 -2.88 0.00 0.00 179.24 176.65 2kgj h GLU 25 N 1.10 0.53 0.00 0.28 4.22 -1.67 -2.87 114.58 116.16 2kgj h GLU 25 Ca 0.38 -0.34 0.00 0.00 0.08 0.00 0.00 59.36 59.48 2kgj h GLU 25 Cb 0.08 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.37 2kgj h GLU 25 CO -0.14 0.95 0.00 1.37 -2.18 0.00 0.00 179.01 179.00 2kgj h LEU 26 N 0.17 0.00 -0.89 1.64 8.10 -1.45 0.14 115.31 123.03 2kgj h LEU 26 Ca 0.01 0.00 -0.07 0.00 0.11 0.00 0.00 57.88 57.93 2kgj h LEU 26 Cb 0.93 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.14 2kgj h LEU 26 CO 0.07 0.00 -0.32 0.78 -4.11 0.00 0.00 178.44 174.86 2kgj h ASN 27 N 0.00 0.00 1.16 0.17 -0.26 0.26 -1.91 115.58 115.01 2kgj h ASN 27 Ca 0.00 0.00 -0.11 0.00 -0.56 0.00 0.00 56.30 55.63 2kgj h ASN 27 Cb 0.56 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.80 2kgj h ASN 27 CO 0.00 0.32 -0.88 0.11 -1.06 0.00 0.00 177.43 175.92 2kgj h LYS 28 N 0.00 0.00 -2.19 0.81 1.79 -0.86 -3.49 116.57 112.63 2kgj h LYS 28 Ca -0.00 0.00 -0.10 0.00 -2.18 0.00 0.00 60.65 58.37 2kgj h LYS 28 Cb 0.89 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 31.58 2kgj h LYS 28 CO 0.04 0.34 -0.17 0.41 -1.08 0.00 0.00 179.45 179.00 2kgj n GLY 29 N 1.28 0.58 0.03 3.86 0.00 0.32 -5.00 105.19 106.26 2kgj n GLY 29 Ca -0.03 -0.45 -0.02 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.67 0.00 -7.03 -0.02 0.00 -1.81 -3.47 103.07 90.07 2kgj h GLY 30 Ca -0.14 0.00 -0.37 0.00 0.00 0.00 0.00 47.33 46.82 2kgj h GLY 30 CO 0.14 0.00 -0.70 -0.35 0.00 0.00 0.00 176.54 175.63 2kgj s ASP 31 N -4.62 1.47 0.15 0.19 2.15 -1.26 -4.99 116.67 109.75 2kgj s ASP 31 Ca -0.05 -0.13 0.04 0.00 0.43 0.00 0.00 52.55 52.83 2kgj s ASP 31 Cb 0.01 0.03 -0.07 0.00 -0.30 0.00 0.00 42.92 42.58 2kgj s ASP 31 CO 0.08 -0.29 1.34 0.15 -0.17 0.00 0.00 175.17 176.27 2kgj h PHE 32 N 8.39 0.21 -0.12 -5.34 3.04 -1.93 -3.23 116.94 117.95 2kgj h PHE 32 Ca -0.14 -0.13 -0.05 0.00 3.98 0.00 0.00 57.97 61.63 2kgj h PHE 32 Cb 1.13 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.62 2kgj h PHE 32 CO 0.30 0.99 -0.17 0.00 -2.02 0.00 0.00 178.31 177.42 2kgj h ALA 33 N 0.96 1.51 -0.48 2.41 0.00 -1.95 -1.02 119.26 120.70 2kgj h ALA 33 Ca -0.04 -0.22 -0.11 0.00 0.00 0.00 0.00 54.91 54.54 2kgj h ALA 33 Cb 1.61 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 2kgj h ALA 33 CO 0.14 0.35 -0.14 0.00 0.00 0.00 0.00 179.25 179.60 2kgj h ALA 34 N 1.66 0.66 -0.44 0.00 0.00 -1.93 -1.57 119.26 117.64 2kgj h ALA 34 Ca 0.03 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.57 2kgj h ALA 34 Cb 0.40 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2kgj h ALA 34 CO 0.03 0.59 0.22 -0.07 0.00 0.00 0.00 179.25 180.02 2kgj h LEU 35 N 0.79 0.58 -0.37 0.00 3.38 -1.44 -0.73 115.31 117.52 2kgj h LEU 35 Ca 0.12 -0.12 0.04 0.00 0.09 0.00 0.00 57.88 58.01 2kgj h LEU 35 Cb 0.71 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.27 2kgj h LEU 35 CO 0.05 0.53 0.14 0.00 0.09 0.00 0.00 178.44 179.25 2kgj h ALA 36 N 1.06 0.43 0.08 1.53 0.00 -0.96 -3.07 119.26 118.33 2kgj h ALA 36 Ca 0.15 0.04 -0.25 0.00 0.00 0.00 0.00 54.91 54.85 2kgj h ALA 36 Cb 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2kgj h ALA 36 CO -0.02 -0.25 -1.14 0.87 0.00 0.00 0.00 179.25 178.71 2kgj h LYS 37 N 0.29 0.17 0.00 0.00 1.57 -1.09 -3.29 116.57 114.22 2kgj h LYS 37 Ca 0.17 -0.28 0.00 0.00 -1.87 0.00 0.00 60.65 58.67 2kgj h LYS 37 Cb 0.13 0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.55 2kgj h LYS 37 CO -0.16 1.13 -0.02 1.49 -0.57 0.00 0.00 179.45 181.32 2kgj h GLU 38 N 0.05 0.00 0.00 3.15 4.22 -1.08 -3.42 114.58 117.50 2kgj h GLU 38 Ca -0.08 0.00 -0.16 0.00 0.08 0.00 0.00 59.36 59.20 2kgj h GLU 38 Cb 1.88 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.10 2kgj h GLU 38 CO 0.17 0.00 -2.01 1.17 -2.18 0.00 0.00 179.01 176.16 2kgj n LYS 39 N -4.58 0.88 -2.54 1.92 4.81 -1.17 -5.00 118.16 112.49 2kgj n LYS 39 Ca -0.00 -0.09 -0.38 0.00 -0.87 0.00 0.00 58.31 56.97 2kgj n LYS 39 Cb 0.01 -1.44 -0.04 0.00 0.02 0.00 0.00 35.03 33.58 2kgj n LYS 39 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 2kgj s SER 40 N -4.62 7.02 0.00 3.14 0.01 -1.22 -4.84 113.70 113.19 2kgj s SER 40 Ca -0.08 2.11 0.26 0.00 1.31 0.00 0.00 55.95 59.56 2kgj s SER 40 Cb 0.08 -2.60 1.54 0.00 0.21 0.00 0.00 66.02 65.25 2kgj s SER 40 CO 0.73 -0.31 1.97 0.00 0.41 0.00 0.00 173.24 176.04 2kgj n ALA 41 N 0.51 2.61 0.30 1.44 0.00 0.79 -3.29 120.51 122.87 2kgj n ALA 41 Ca 0.02 -0.16 0.15 0.00 0.00 0.00 0.00 53.44 53.45 2kgj n ALA 41 Cb 0.48 -1.42 0.67 0.00 0.00 0.00 0.00 19.45 19.18 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 0.00 0.00 0.00 0.00 3.58 -1.81 -3.38 116.42 114.81 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 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 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 -1.00 2.25 3.07 -1.73 0.78 117.51 120.87 2kgj h ILE 43 Ca 0.00 0.00 0.18 0.00 1.55 0.00 0.00 64.86 66.59 2kgj h ILE 43 Cb 0.24 0.64 -0.10 0.00 -0.27 0.00 0.00 36.82 37.33 2kgj h ILE 43 CO 0.00 0.00 0.62 0.40 -1.05 0.00 0.00 178.15 178.12 2kgj h ILE 44 N 0.00 0.74 0.00 0.16 2.04 -1.91 -3.18 117.51 115.35 2kgj h ILE 44 Ca 0.00 -0.27 -0.13 0.00 1.00 0.00 0.00 64.86 65.46 2kgj h ILE 44 Cb 0.34 -0.12 -0.02 0.00 -0.74 0.00 0.00 36.82 36.27 2kgj h ILE 44 CO 0.00 0.14 -1.51 -0.24 0.00 0.00 0.00 178.15 176.54 2kgj n SER 45 N -4.73 3.10 -0.12 1.72 2.88 0.24 -4.68 113.62 112.04 2kgj n SER 45 Ca 0.23 0.00 0.26 0.00 -1.33 0.00 0.00 58.87 58.03 2kgj n SER 45 Cb 0.55 0.76 0.72 0.00 -0.75 0.00 0.00 64.21 65.49 2kgj n SER 45 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kgj h ALA 46 N 0.42 2.70 0.00 -1.46 0.00 -0.76 0.16 119.26 120.32 2kgj h ALA 46 Ca -0.19 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2kgj h ALA 46 Cb 1.36 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.21 2kgj h ALA 46 CO 0.01 -0.98 0.00 0.54 0.00 0.00 0.00 179.25 178.82 2kgj n ARG 47 N -4.19 0.02 -0.21 0.00 1.74 -1.21 0.42 116.66 113.24 2kgj n ARG 47 Ca 0.16 0.36 0.06 0.00 -0.77 0.00 0.00 57.85 57.66 2kgj n ARG 47 Cb 0.87 -1.50 0.17 0.00 -1.02 0.00 0.00 32.46 30.98 2kgj n ARG 47 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2kgj n ASN 48 N -1.44 2.12 0.00 0.55 0.23 0.04 -4.87 115.26 111.89 2kgj n ASN 48 Ca 0.02 -2.02 0.00 0.00 -0.53 0.00 0.00 54.58 52.05 2kgj n ASN 48 Cb 0.06 -0.27 0.00 0.00 -2.08 0.00 0.00 39.78 37.49 2kgj n ASN 48 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2kgj n GLY 49 N 1.09 1.16 2.20 4.83 0.00 0.17 -4.37 105.19 110.27 2kgj n GLY 49 Ca 0.13 -0.37 -0.07 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.48 0.91 3.64 -0.02 0.00 -0.08 -4.41 105.19 103.74 2kgj n GLY 50 Ca 0.00 -0.74 -0.38 0.00 0.00 0.00 0.00 46.02 44.90 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 -2.93 6.24 0.36 1.61 2.15 -1.26 -1.12 116.67 121.73 2kgj s ASP 51 Ca 0.00 0.27 0.23 0.00 0.43 0.00 0.00 52.55 53.48 2kgj s ASP 51 Cb 0.00 -2.18 0.27 0.00 -0.30 0.00 0.00 42.92 40.72 2kgj s ASP 51 CO 0.00 -0.07 1.47 0.00 -0.17 0.00 0.00 175.17 176.40 2kgj h MET 52 N 7.78 0.00 0.00 4.34 -0.00 -1.78 -3.47 114.93 121.80 2kgj h MET 52 Ca -0.35 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.35 2kgj h MET 52 Cb 1.17 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.77 2kgj h MET 52 CO 0.66 0.00 0.00 0.41 -0.00 0.00 0.00 176.91 177.98 2kgj n GLY 53 N 1.13 -0.43 3.68 -3.00 0.00 -1.26 -4.99 105.19 100.32 2kgj n GLY 53 Ca 0.03 -2.24 -0.39 0.00 0.00 0.00 0.00 46.02 43.42 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 -0.12 3.41 0.22 1.61 0.52 -1.26 -3.27 118.94 120.05 2kgj s TRP 54 Ca 0.00 0.87 0.10 0.00 0.02 0.00 0.00 56.10 57.09 2kgj s TRP 54 Cb 0.00 -2.69 -0.04 0.00 -1.15 0.00 0.00 33.47 29.58 2kgj s TRP 54 CO 0.00 -0.06 -0.10 -0.48 0.02 0.00 0.00 176.95 176.33 2kgj s LEU 55 N 1.46 2.92 0.03 2.99 0.05 -0.22 -4.94 118.68 120.99 2kgj s LEU 55 Ca 0.27 -0.68 -0.28 0.00 0.05 0.00 0.00 54.13 53.48 2kgj s LEU 55 Cb -0.16 -1.55 -0.04 0.00 -2.05 0.00 0.00 46.19 42.39 2kgj s LEU 55 CO 0.10 0.07 0.90 -1.61 -0.55 0.00 0.00 176.35 175.27 2kgj s GLU 56 N -3.11 4.58 0.40 1.48 2.02 -1.26 0.26 118.70 123.07 2kgj s GLU 56 Ca 0.27 1.30 -0.24 0.00 0.02 0.00 0.00 54.97 56.31 2kgj s GLU 56 Cb -0.08 -3.41 -0.09 0.00 0.10 0.00 0.00 34.13 30.65 2kgj s GLU 56 CO 0.16 0.11 1.10 0.34 0.02 0.00 0.00 175.26 176.98 2kgj s ASP 57 N 0.48 6.63 0.00 -0.19 2.15 0.23 -1.77 116.67 124.19 2kgj s ASP 57 Ca 0.46 2.16 0.00 0.00 0.43 0.00 0.00 52.55 55.60 2kgj s ASP 57 Cb -0.21 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 39.81 2kgj s ASP 57 CO 0.26 -0.59 0.00 0.00 -0.17 0.00 0.00 175.17 174.68 2kgj n ALA 58 N -0.04 0.00 0.23 3.66 0.00 -1.26 -4.66 120.51 118.43 2kgj n ALA 58 Ca 0.05 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.54 2kgj n ALA 58 Cb 0.48 -1.18 0.07 0.00 0.00 0.00 0.00 19.45 18.82 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 -2.11 0.30 -2.41 0.00 -1.04 -0.73 -5.03 114.28 103.26 2kgj n THR 59 Ca 0.00 -0.65 -0.41 0.00 -2.04 0.00 0.00 64.05 60.95 2kgj n THR 59 Cb 0.32 0.99 -0.03 0.00 -1.82 0.00 0.00 70.33 69.79 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 -0.85 3.76 0.78 12.58 1.01 -1.14 -4.86 121.20 132.47 2kgj s ILE 60 Ca 0.14 1.41 -0.14 0.00 0.00 0.00 0.00 60.65 62.06 2kgj s ILE 60 Cb 0.09 -3.90 0.07 0.00 0.01 0.00 0.00 42.46 38.72 2kgj s ILE 60 CO 0.12 0.19 1.20 -2.16 0.00 0.00 0.00 174.94 174.29 2kgj s PRO 61 N 0.15 1.84 0.56 2.79 0.04 -1.26 -4.69 135.00 134.43 2kgj s PRO 61 Ca 0.54 1.72 0.27 0.00 0.04 0.00 0.00 61.00 63.56 2kgj s PRO 61 Cb -0.31 -1.80 1.51 0.00 0.04 0.00 0.00 34.50 33.93 2kgj s PRO 61 CO 0.34 -2.05 2.03 -0.44 0.04 0.00 0.00 177.00 176.92 2kgj h ASP 62 N -0.71 0.00 0.25 6.66 3.32 -1.99 -1.57 116.42 122.38 2kgj h ASP 62 Ca -0.46 0.00 0.01 0.00 0.02 0.00 0.00 57.03 56.59 2kgj h ASP 62 Cb 1.29 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.81 2kgj h ASP 62 CO 0.48 0.00 -0.30 -0.08 -1.72 0.00 0.00 179.24 177.61 2kgj h GLU 63 N 0.00 -0.58 0.00 3.56 4.81 -2.01 -2.75 114.58 117.61 2kgj h GLU 63 Ca 0.16 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.43 2kgj h GLU 63 Cb 0.75 0.13 0.00 0.00 0.63 0.00 0.00 28.75 30.26 2kgj h GLU 63 CO -0.00 -0.39 -0.29 -0.07 -0.73 0.00 0.00 179.01 177.54 2kgj h LEU 64 N -0.60 0.00 -0.66 1.64 4.07 -1.67 -3.17 115.31 114.92 2kgj h LEU 64 Ca -0.00 -0.06 0.06 0.00 0.08 0.00 0.00 57.88 57.96 2kgj h LEU 64 Cb 0.57 0.00 -0.05 0.00 1.08 0.00 0.00 40.66 42.26 2kgj h LEU 64 CO -0.10 0.03 0.37 0.11 -1.08 0.00 0.00 178.44 177.77 2kgj h LYS 65 N 0.00 0.66 0.00 1.13 1.57 -1.16 -1.86 116.57 116.91 2kgj h LYS 65 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 2kgj h LYS 65 Cb 0.83 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.99 2kgj h LYS 65 CO 0.00 0.44 0.00 0.09 -0.57 0.00 0.00 179.45 179.41 2kgj n ASN 66 N -4.79 0.00 0.12 0.86 3.02 -1.06 -3.01 115.26 110.41 2kgj n ASN 66 Ca 0.08 -0.10 -0.02 0.00 -0.03 0.00 0.00 54.58 54.51 2kgj n ASN 66 Cb 0.17 -0.27 0.18 0.00 -0.61 0.00 0.00 39.78 39.25 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 3.15 1.00 -0.11 5.41 0.00 -1.43 -3.47 119.26 123.80 2kgj h ALA 67 Ca 0.00 -0.52 -0.05 0.00 0.00 0.00 0.00 54.91 54.34 2kgj h ALA 67 Cb 0.21 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 2kgj h ALA 67 CO 0.00 0.71 -0.04 0.41 0.00 0.00 0.00 179.25 180.32 2kgj n GLY 68 N 0.13 0.57 3.38 0.00 0.00 -1.16 -4.90 105.19 103.21 2kgj n GLY 68 Ca -0.02 -0.87 -0.45 0.00 0.00 0.00 0.00 46.02 44.68 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 -0.55 6.06 -0.25 0.99 1.43 -1.26 -4.79 118.68 120.31 2kgj s LEU 69 Ca 0.00 -2.71 -0.00 0.00 -1.03 0.00 0.00 54.13 50.38 2kgj s LEU 69 Cb 0.00 -2.28 -0.16 0.00 0.03 0.00 0.00 46.19 43.78 2kgj s LEU 69 CO 0.00 -0.67 -0.24 1.17 0.23 0.00 0.00 176.35 176.84 2kgj n LYS 70 N 4.61 0.62 -3.83 1.70 3.00 -1.26 -4.97 118.16 118.02 2kgj n LYS 70 Ca 0.21 0.16 -0.36 0.00 -0.00 0.00 0.00 58.31 58.32 2kgj n LYS 70 Cb 0.46 -1.50 -0.07 0.00 0.00 0.00 0.00 35.03 33.92 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 3.77 0.25 1.64 2.12 -1.26 -5.01 118.70 117.70 2kgj s GLU 71 Ca -0.34 -0.18 -0.30 0.00 0.36 0.00 0.00 54.97 54.50 2kgj s GLU 71 Cb 0.10 -3.28 -0.10 0.00 0.26 0.00 0.00 34.13 31.11 2kgj s GLU 71 CO 0.56 0.55 1.40 0.21 -0.54 0.00 0.00 175.26 177.44 2kgj s LYS 72 N -0.38 4.30 0.00 4.30 2.36 -1.26 -2.87 119.74 126.19 2kgj s LYS 72 Ca 0.11 2.24 0.00 0.00 -2.55 0.00 0.00 55.97 55.77 2kgj s LYS 72 Cb -0.12 -3.12 0.00 0.00 -1.05 0.00 0.00 37.83 33.54 2kgj s LYS 72 CO 0.01 -0.36 0.00 0.41 1.55 0.00 0.00 175.35 176.96 2kgj n GLY 73 N 2.09 1.05 3.70 5.54 0.00 -1.25 -5.05 105.19 111.27 2kgj n GLY 73 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.62 4.42 0.22 1.61 0.74 -1.14 -4.93 119.66 119.97 2kgj s GLN 74 Ca 0.00 1.09 -0.00 0.00 0.05 0.00 0.00 55.36 56.49 2kgj s GLN 74 Cb 0.00 -3.49 -0.04 0.00 1.10 0.00 0.00 33.01 30.57 2kgj s GLN 74 CO 0.00 -0.10 0.12 -0.48 -0.55 0.00 0.00 175.29 174.28 2kgj s LEU 75 N 1.33 1.32 -0.07 3.68 0.05 -1.26 -1.87 118.68 121.86 2kgj s LEU 75 Ca 0.42 -1.40 -0.00 0.00 0.05 0.00 0.00 54.13 53.20 2kgj s LEU 75 Cb -0.18 0.28 -0.00 0.00 -2.05 0.00 0.00 46.19 44.23 2kgj s LEU 75 CO 0.19 -0.81 0.06 -0.24 -0.55 0.00 0.00 176.35 175.00 2kgj n SER 76 N -0.37 -2.32 -4.34 1.48 2.88 -1.21 -5.03 113.62 104.72 2kgj n SER 76 Ca 0.02 -0.05 -0.35 0.00 -1.33 0.00 0.00 58.87 57.16 2kgj n SER 76 Cb 0.66 -0.84 -0.14 0.00 -0.75 0.00 0.00 64.21 63.14 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 -2.99 1.64 -0.31 0.46 0.00 -1.08 -4.99 107.32 100.04 2kgj s GLY 77 Ca 0.03 -1.15 -0.07 0.00 0.00 0.00 0.00 44.72 43.53 2kgj s GLY 77 CO 0.05 0.43 0.10 0.14 0.00 0.00 0.00 173.10 173.82 2kgj s VAL 78 N 1.47 4.03 -0.28 1.40 1.01 -1.26 -0.60 120.40 126.17 2kgj s VAL 78 Ca 0.06 -0.77 -0.09 0.00 0.00 0.00 0.00 61.98 61.17 2kgj s VAL 78 Cb -0.14 -3.13 -0.02 0.00 0.00 0.00 0.00 36.38 33.08 2kgj s VAL 78 CO -0.02 -0.00 0.14 -0.63 0.00 0.00 0.00 175.10 174.58 2kgj s ILE 79 N 1.49 4.68 -0.02 2.22 -1.09 0.13 -4.95 121.20 123.67 2kgj s ILE 79 Ca 0.02 -0.19 -0.27 0.00 -2.23 0.00 0.00 60.65 57.97 2kgj s ILE 79 Cb -0.18 -3.29 -0.03 0.00 -1.58 0.00 0.00 42.46 37.38 2kgj s ILE 79 CO 0.03 0.20 0.86 -0.75 -1.23 0.00 0.00 174.94 174.05 2kgj s LYS 80 N 1.65 4.51 0.29 2.79 2.20 -1.26 -0.17 119.74 129.75 2kgj s LYS 80 Ca 0.06 1.19 0.05 0.00 -0.36 0.00 0.00 55.97 56.91 2kgj s LYS 80 Cb -0.16 -3.45 -0.06 0.00 -1.51 0.00 0.00 37.83 32.65 2kgj s LYS 80 CO 0.07 0.02 -0.01 -1.12 -0.36 0.00 0.00 175.35 173.95 2kgj s SER 81 N 0.85 2.56 0.26 1.43 0.01 0.50 -4.96 113.70 114.36 2kgj s SER 81 Ca 0.45 -1.27 0.14 0.00 1.31 0.00 0.00 55.95 56.59 2kgj s SER 81 Cb -0.20 -0.13 0.09 0.00 0.21 0.00 0.00 66.02 66.00 2kgj s SER 81 CO 0.24 -0.46 1.45 0.28 0.41 0.00 0.00 173.24 175.16 2kgj h SER 82 N 2.22 0.00 0.42 2.44 0.02 -2.03 -3.11 113.55 113.51 2kgj h SER 82 Ca -0.40 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.55 2kgj h SER 82 Cb 1.24 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.78 2kgj h SER 82 CO 0.68 0.57 -0.16 1.33 -1.14 0.00 0.00 176.83 178.12 2kgj n VAL 83 N -3.28 0.00 -1.48 2.27 0.24 -1.26 -5.02 118.33 109.79 2kgj n VAL 83 Ca 0.01 -0.06 0.00 0.00 -2.04 0.00 0.00 64.34 62.26 2kgj n VAL 83 Cb 0.74 -0.03 0.00 0.00 -1.47 0.00 0.00 33.84 33.08 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 1.33 0.19 3.17 7.63 0.00 -1.18 -4.98 105.19 111.36 2kgj n GLY 84 Ca 0.12 -1.40 -0.27 0.00 0.00 0.00 0.00 46.02 44.47 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 -3.28 1.83 -0.12 1.61 0.40 0.22 -0.37 117.98 118.27 2kgj s PHE 85 Ca 0.00 -0.48 -0.03 0.00 -0.60 0.00 0.00 56.93 55.82 2kgj s PHE 85 Cb 0.00 -1.21 -0.03 0.00 0.51 0.00 0.00 43.02 42.29 2kgj s PHE 85 CO 0.00 -0.14 -0.01 -1.17 0.70 0.00 0.00 175.22 174.60 2kgj s LEU 86 N -0.12 3.44 -0.17 -0.37 2.96 0.76 0.46 118.68 125.63 2kgj s LEU 86 Ca -0.01 0.02 -0.04 0.00 -0.22 0.00 0.00 54.13 53.88 2kgj s LEU 86 Cb -0.11 -1.80 -0.03 0.00 0.50 0.00 0.00 46.19 44.75 2kgj s LEU 86 CO 0.02 0.28 -0.02 -0.63 -1.32 0.00 0.00 176.35 174.68 2kgj s ILE 87 N -0.32 3.90 -0.04 6.68 -1.09 0.08 0.22 121.20 130.63 2kgj s ILE 87 Ca 0.06 -0.35 0.03 0.00 -2.23 0.00 0.00 60.65 58.17 2kgj s ILE 87 Cb -0.12 -2.73 -0.03 0.00 -1.58 0.00 0.00 42.46 38.00 2kgj s ILE 87 CO 0.02 0.47 -0.11 0.54 -1.23 0.00 0.00 174.94 174.62 2kgj s VAL 88 N 0.64 3.31 -0.05 2.92 0.11 0.23 -1.49 120.40 126.08 2kgj s VAL 88 Ca -0.02 -0.70 -0.02 0.00 -2.93 0.00 0.00 61.98 58.32 2kgj s VAL 88 Cb -0.14 -2.34 0.03 0.00 -1.53 0.00 0.00 36.38 32.40 2kgj s VAL 88 CO 0.02 0.55 0.10 -0.60 -3.33 0.00 0.00 175.10 171.84 2kgj s ARG 89 N -0.91 0.05 -0.46 1.54 3.00 0.21 -2.64 118.95 119.73 2kgj s ARG 89 Ca 0.13 0.28 -0.24 0.00 -1.00 0.00 0.00 55.73 54.90 2kgj s ARG 89 Cb -0.11 -0.18 0.03 0.00 0.00 0.00 0.00 34.95 34.69 2kgj s ARG 89 CO 0.02 -0.15 0.83 -0.51 0.00 0.00 0.00 175.30 175.49 2kgj s LEU 90 N 1.04 4.18 -0.12 -0.88 1.43 -0.78 0.07 118.68 123.62 2kgj s LEU 90 Ca -0.08 -0.07 -0.18 0.00 -1.03 0.00 0.00 54.13 52.77 2kgj s LEU 90 Cb -0.11 -3.02 -0.16 0.00 0.03 0.00 0.00 46.19 42.93 2kgj s LEU 90 CO -0.04 -0.98 0.50 -0.78 0.23 0.00 0.00 176.35 175.28 2kgj h ASP 91 N 9.03 -0.01 -5.08 2.29 1.82 -1.46 -3.32 116.42 119.69 2kgj h ASP 91 Ca -0.25 -0.59 -0.02 0.00 -0.39 0.00 0.00 57.03 55.79 2kgj h ASP 91 Cb 1.08 0.00 -0.10 0.00 0.68 0.00 0.00 39.33 40.99 2kgj h ASP 91 CO 0.99 0.77 0.04 -0.62 -1.61 0.00 0.00 179.24 178.81 2kgj s ASP 92 N -5.92 -0.28 -0.06 2.28 2.15 -1.19 -4.70 116.67 108.95 2kgj s ASP 92 Ca -0.12 -0.46 -0.00 0.00 0.43 0.00 0.00 52.55 52.40 2kgj s ASP 92 Cb -0.02 0.58 0.03 0.00 -0.30 0.00 0.00 42.92 43.21 2kgj s ASP 92 CO 0.43 -1.06 -0.02 -0.63 -0.17 0.00 0.00 175.17 173.72 2kgj s ILE 93 N -3.87 0.48 -0.02 4.11 -1.09 -1.26 -1.33 121.20 118.23 2kgj s ILE 93 Ca 0.09 -0.00 0.01 0.00 -2.23 0.00 0.00 60.65 58.51 2kgj s ILE 93 Cb -0.01 -0.58 0.01 0.00 -1.58 0.00 0.00 42.46 40.30 2kgj s ILE 93 CO -0.03 0.25 -0.02 0.00 -1.23 0.00 0.00 174.94 173.91 2kgj s GLN 94 N 1.53 0.38 -1.50 2.79 -2.07 -0.50 -5.04 119.66 115.25 2kgj s GLN 94 Ca -0.01 -0.05 -0.09 0.00 -1.82 0.00 0.00 55.36 53.38 2kgj s GLN 94 Cb -0.13 -0.44 -0.00 0.00 -1.09 0.00 0.00 33.01 31.35 2kgj s GLN 94 CO -0.03 -0.02 2.64 0.00 -1.32 0.00 0.00 175.29 176.56 2kgj n ALA 95 N 3.57 6.95 -0.81 2.60 0.00 -1.26 0.20 120.51 131.75 2kgj n ALA 95 Ca -0.20 -3.77 0.00 0.00 0.00 0.00 0.00 53.44 49.47 2kgj n ALA 95 Cb 0.54 -3.22 0.00 0.00 0.00 0.00 0.00 19.45 16.77 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 3.48 0.00 -2.85 0.00 0.00 -1.26 -4.45 120.51 115.42 2kgj n ALA 96 Ca 0.68 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.69 2kgj n ALA 96 Cb 0.27 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.70 2kgj n ALA 96 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 2kgj s HIS 97 N 0.00 3.09 -0.77 0.00 2.46 -1.26 -4.47 115.29 114.34 2kgj s HIS 97 Ca 0.00 -1.48 -0.02 0.00 0.47 0.00 0.00 55.06 54.03 2kgj s HIS 97 Cb 0.00 -4.39 0.29 0.00 -0.13 0.00 0.00 32.58 28.35 2kgj s HIS 97 CO 0.00 -1.56 2.18 1.58 -2.47 0.00 0.00 174.74 174.47 2kgj n HIS 98 N 6.85 2.69 -2.91 3.88 -0.00 -1.26 -4.90 115.22 119.57 2kgj n HIS 98 Ca 0.30 -2.25 -0.04 0.00 -0.00 0.00 0.00 57.72 55.73 2kgj n HIS 98 Cb 0.48 -1.23 0.00 0.00 -0.00 0.00 0.00 29.99 29.24 2kgj n HIS 98 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kgj n HIS 99 N -0.25 -2.91 0.00 1.57 8.25 -1.26 -3.26 115.22 117.36 2kgj n HIS 99 Ca 0.53 1.26 0.00 0.00 -0.26 0.00 0.00 57.72 59.25 2kgj n HIS 99 Cb 0.30 -3.18 0.00 0.00 1.12 0.00 0.00 29.99 28.23 2kgj n HIS 99 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kgj n HIS 100 N 0.62 0.00 0.15 4.41 8.25 -1.26 -4.57 115.22 122.82 2kgj n HIS 100 Ca 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 2kgj n HIS 100 Cb 0.24 -0.03 0.23 0.00 1.12 0.00 0.00 29.99 31.54 2kgj n HIS 100 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2kgj h HIS 101 N 0.00 0.00 0.00 4.41 -0.00 -1.95 -3.54 115.15 114.07 2kgj h HIS 101 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 2kgj h HIS 101 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.41 2kgj h HIS 101 CO 0.00 0.54 0.00 1.58 -0.00 0.00 0.00 177.93 180.05