#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 4.36 0.25 -0.78 -0.21 -1.26 -5.00 119.66 117.03 2kgj s GLN 2 Ca 0.00 1.84 -0.30 0.00 0.02 0.00 0.00 55.36 56.93 2kgj s GLN 2 Cb 0.00 -2.94 -0.09 0.00 1.00 0.00 0.00 33.01 30.98 2kgj s GLN 2 CO 0.00 -0.05 0.95 -1.25 -2.12 0.00 0.00 175.29 172.82 2kgj s PRO 3 N -1.88 4.82 0.66 2.91 0.04 -1.26 -5.05 135.00 135.24 2kgj s PRO 3 Ca 0.51 1.50 -0.12 0.00 0.04 0.00 0.00 61.00 62.93 2kgj s PRO 3 Cb -0.32 -3.24 -0.01 0.00 0.04 0.00 0.00 34.50 30.98 2kgj s PRO 3 CO 0.40 0.48 1.05 1.14 0.04 0.00 0.00 177.00 180.11 2kgj s GLN 4 N -1.27 3.13 0.06 4.56 -2.07 -1.26 -4.70 119.66 118.11 2kgj s GLN 4 Ca 0.42 0.99 0.09 0.00 -1.82 0.00 0.00 55.36 55.03 2kgj s GLN 4 Cb -0.26 -2.01 -0.03 0.00 -1.09 0.00 0.00 33.01 29.62 2kgj s GLN 4 CO 0.32 -0.95 -0.24 1.03 -1.32 0.00 0.00 175.29 174.13 2kgj s ARG 5 N -4.81 1.56 0.00 9.60 0.52 -0.66 0.66 118.95 125.82 2kgj s ARG 5 Ca 0.59 -1.09 0.02 0.00 -0.52 0.00 0.00 55.73 54.72 2kgj s ARG 5 Cb -0.14 -1.77 -0.01 0.00 0.52 0.00 0.00 34.95 33.55 2kgj s ARG 5 CO 0.50 0.45 -0.07 0.99 0.02 0.00 0.00 175.30 177.19 2kgj s THR 6 N -0.87 0.52 -0.38 0.02 2.01 -0.44 -0.89 115.64 115.62 2kgj s THR 6 Ca 0.10 -0.38 -0.14 0.00 0.31 0.00 0.00 61.69 61.59 2kgj s THR 6 Cb -0.10 -0.46 0.01 0.00 0.01 0.00 0.00 72.50 71.96 2kgj s THR 6 CO 0.03 0.08 0.27 -0.60 -0.69 0.00 0.00 174.62 173.71 2kgj s ARG 7 N -0.33 3.14 -0.09 4.92 3.52 0.33 -1.65 118.95 128.79 2kgj s ARG 7 Ca 0.01 -0.89 -0.02 0.00 -0.13 0.00 0.00 55.73 54.70 2kgj s ARG 7 Cb -0.03 -3.90 -0.03 0.00 -1.56 0.00 0.00 34.95 29.43 2kgj s ARG 7 CO -0.00 -0.64 0.01 0.71 -0.81 0.00 0.00 175.30 174.57 2kgj s TYR 8 N 1.68 3.17 -0.09 5.12 2.02 -1.20 -1.29 117.35 126.76 2kgj s TYR 8 Ca 0.05 0.20 0.03 0.00 -0.37 0.00 0.00 57.07 56.98 2kgj s TYR 8 Cb -0.18 -1.80 -0.01 0.00 -0.40 0.00 0.00 41.96 39.57 2kgj s TYR 8 CO 0.10 0.47 -0.20 -1.12 -1.57 0.00 0.00 175.55 173.23 2kgj s SER 9 N -0.85 3.48 0.00 2.29 0.01 -0.46 -1.69 113.70 116.48 2kgj s SER 9 Ca 0.13 -0.44 -0.01 0.00 1.31 0.00 0.00 55.95 56.94 2kgj s SER 9 Cb -0.11 -1.27 -0.01 0.00 0.21 0.00 0.00 66.02 64.84 2kgj s SER 9 CO 0.02 0.20 0.01 0.27 0.41 0.00 0.00 173.24 174.15 2kgj s ILE 10 N 0.10 0.06 -0.01 1.44 -5.25 -0.09 0.11 121.20 117.56 2kgj s ILE 10 Ca -0.09 -0.47 -0.01 0.00 -0.99 0.00 0.00 60.65 59.09 2kgj s ILE 10 Cb -0.15 -0.17 0.01 0.00 2.95 0.00 0.00 42.46 45.09 2kgj s ILE 10 CO 0.06 -0.26 0.02 0.27 -1.79 0.00 0.00 174.94 173.24 2kgj s ILE 11 N -0.76 -0.01 -0.30 8.37 -4.36 -0.15 -4.65 121.20 119.34 2kgj s ILE 11 Ca -0.08 0.03 -0.13 0.00 -0.26 0.00 0.00 60.65 60.20 2kgj s ILE 11 Cb -0.05 -0.04 -0.03 0.00 1.25 0.00 0.00 42.46 43.58 2kgj s ILE 11 CO -0.00 0.01 0.29 -1.58 0.24 0.00 0.00 174.94 173.90 2kgj s GLN 12 N 0.17 3.82 0.16 0.37 0.74 -1.26 -0.50 119.66 123.15 2kgj s GLN 12 Ca -0.01 -0.28 -0.06 0.00 0.05 0.00 0.00 55.36 55.05 2kgj s GLN 12 Cb -0.02 -3.71 -0.06 0.00 1.10 0.00 0.00 33.01 30.32 2kgj s GLN 12 CO -0.00 -0.32 0.42 0.95 -0.55 0.00 0.00 175.29 175.78 2kgj s THR 13 N 1.90 5.11 -0.05 -0.34 -4.23 0.29 -0.30 115.64 118.02 2kgj s THR 13 Ca 0.10 0.16 0.16 0.00 -1.18 0.00 0.00 61.69 60.93 2kgj s THR 13 Cb -0.16 -3.62 0.07 0.00 1.34 0.00 0.00 72.50 70.13 2kgj s THR 13 CO 0.11 0.03 1.52 0.11 -0.54 0.00 0.00 174.62 175.85 2kgj h LYS 14 N 2.82 0.00 -4.38 3.99 1.57 -1.87 0.11 116.57 118.81 2kgj h LYS 14 Ca -0.46 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.12 2kgj h LYS 14 Cb 1.17 0.00 -0.14 0.00 0.08 0.00 0.00 32.23 33.34 2kgj h LYS 14 CO 0.71 0.49 -0.55 0.95 -0.57 0.00 0.00 179.45 180.48 2kgj s THR 15 N -3.13 0.03 0.36 -0.16 -4.23 -1.26 -4.51 115.64 102.74 2kgj s THR 15 Ca 0.03 -1.85 0.07 0.00 -1.18 0.00 0.00 61.69 58.76 2kgj s THR 15 Cb 0.09 -2.28 0.15 0.00 1.34 0.00 0.00 72.50 71.79 2kgj s THR 15 CO 0.73 -0.16 1.88 -0.08 -0.54 0.00 0.00 174.62 176.45 2kgj h GLU 16 N 2.64 0.34 -0.89 3.99 4.81 -1.94 -2.04 114.58 121.49 2kgj h GLU 16 Ca -0.34 -0.08 0.13 0.00 -0.13 0.00 0.00 59.36 58.93 2kgj h GLU 16 Cb 1.23 -0.04 -0.09 0.00 0.63 0.00 0.00 28.75 30.48 2kgj h GLU 16 CO 0.52 0.46 0.51 0.22 -0.73 0.00 0.00 179.01 180.00 2kgj h ASP 17 N 0.32 0.70 -0.34 1.04 3.58 -1.99 0.11 116.42 119.83 2kgj h ASP 17 Ca 0.06 0.07 -0.14 0.00 0.42 0.00 0.00 57.03 57.44 2kgj h ASP 17 Cb 0.41 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.39 2kgj h ASP 17 CO 0.02 0.35 -0.33 -0.33 -2.88 0.00 0.00 179.24 176.07 2kgj h GLU 18 N 0.78 0.83 -0.92 0.28 5.08 -1.78 -3.05 114.58 115.79 2kgj h GLU 18 Ca 0.46 -0.43 0.02 0.00 -1.00 0.00 0.00 59.36 58.41 2kgj h GLU 18 Cb 0.54 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.75 2kgj h GLU 18 CO -0.30 1.07 0.61 0.00 -1.00 0.00 0.00 179.01 179.39 2kgj h ALA 19 N 0.75 1.37 -0.16 3.43 0.00 -0.61 -2.19 119.26 121.84 2kgj h ALA 19 Ca 0.06 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 54.95 2kgj h ALA 19 Cb 0.91 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 2kgj h ALA 19 CO 0.08 0.56 -0.10 0.87 0.00 0.00 0.00 179.25 180.66 2kgj h LYS 20 N 1.21 -0.09 -0.08 0.00 6.56 -0.79 0.16 116.57 123.54 2kgj h LYS 20 Ca 0.35 0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.94 2kgj h LYS 20 Cb -0.07 0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 31.60 2kgj h LYS 20 CO -0.09 -0.06 -0.01 0.00 -2.06 0.00 0.00 179.45 177.23 2kgj h ALA 21 N 1.04 1.84 0.05 3.86 0.00 -1.34 0.25 119.26 124.96 2kgj h ALA 21 Ca 0.10 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 2kgj h ALA 21 Cb 0.24 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.99 2kgj h ALA 21 CO -0.22 0.13 -0.02 0.28 0.00 0.00 0.00 179.25 179.41 2kgj h VAL 22 N 0.11 1.26 0.00 0.00 2.07 -0.81 -2.97 116.25 115.92 2kgj h VAL 22 Ca 0.03 -1.59 -0.06 0.00 0.82 0.00 0.00 66.70 65.90 2kgj h VAL 22 Cb 0.10 2.23 -0.01 0.00 -1.52 0.00 0.00 31.29 32.09 2kgj h VAL 22 CO 0.00 0.37 -0.27 0.17 0.02 0.00 0.00 177.57 177.86 2kgj h LEU 23 N -0.84 0.00 -0.43 2.57 8.10 -0.33 0.17 115.31 124.55 2kgj h LEU 23 Ca -0.01 0.00 -0.04 0.00 0.11 0.00 0.00 57.88 57.95 2kgj h LEU 23 Cb 0.66 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.86 2kgj h LEU 23 CO 0.01 0.27 0.12 -0.78 -4.11 0.00 0.00 178.44 173.96 2kgj h ASP 24 N 0.00 0.64 -0.01 0.17 3.58 -0.59 -0.68 116.42 119.53 2kgj h ASP 24 Ca -0.00 -0.22 -0.12 0.00 0.42 0.00 0.00 57.03 57.11 2kgj h ASP 24 Cb 0.53 -0.17 0.01 0.00 1.72 0.00 0.00 39.33 41.43 2kgj h ASP 24 CO 0.04 0.68 -0.46 -0.08 -2.88 0.00 0.00 179.24 176.54 2kgj h GLU 25 N 0.56 0.33 0.00 0.28 4.57 -1.17 -3.14 114.58 116.01 2kgj h GLU 25 Ca 0.14 -0.34 0.00 0.00 -1.18 0.00 0.00 59.36 57.98 2kgj h GLU 25 Cb 0.28 0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 2kgj h GLU 25 CO -0.00 1.03 0.00 1.47 -1.18 0.00 0.00 179.01 180.32 2kgj n LEU 26 N -4.33 0.74 0.25 1.64 -0.00 -0.03 -1.56 117.00 113.71 2kgj n LEU 26 Ca -0.10 0.65 0.09 0.00 -0.00 0.00 0.00 56.01 56.66 2kgj n LEU 26 Cb 0.60 -0.51 0.65 0.00 -0.00 0.00 0.00 43.42 44.16 2kgj n LEU 26 CO 0.44 -0.48 0.98 0.78 -0.00 0.00 0.00 177.39 179.11 2kgj h ASN 27 N 0.00 0.00 0.43 1.45 -0.26 -1.06 -1.13 115.58 115.01 2kgj h ASN 27 Ca 0.00 0.00 -0.18 0.00 -0.56 0.00 0.00 56.30 55.56 2kgj h ASN 27 Cb 0.47 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.70 2kgj h ASN 27 CO 0.00 0.12 -1.72 0.29 -1.06 0.00 0.00 177.43 175.05 2kgj n LYS 28 N -4.07 0.64 -2.45 0.81 4.76 -0.66 -5.02 118.16 112.18 2kgj n LYS 28 Ca -0.02 0.10 -0.04 0.00 -2.87 0.00 0.00 58.31 55.48 2kgj n LYS 28 Cb 0.20 -1.69 0.02 0.00 -1.84 0.00 0.00 35.03 31.71 2kgj n LYS 28 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2kgj n GLY 29 N 1.45 0.47 0.03 0.72 0.00 -0.43 -5.01 105.19 102.42 2kgj n GLY 29 Ca -0.14 -0.44 -0.01 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.40 0.00 -7.11 -0.02 0.00 -1.85 -3.47 103.07 90.23 2kgj h GLY 30 Ca -0.10 0.00 -0.38 0.00 0.00 0.00 0.00 47.33 46.85 2kgj h GLY 30 CO 0.09 0.00 -0.71 -0.35 0.00 0.00 0.00 176.54 175.57 2kgj s ASP 31 N -4.57 1.47 0.14 0.19 2.15 -1.26 -5.00 116.67 109.79 2kgj s ASP 31 Ca -0.03 -0.12 0.01 0.00 0.43 0.00 0.00 52.55 52.84 2kgj s ASP 31 Cb 0.00 -0.05 -0.09 0.00 -0.30 0.00 0.00 42.92 42.49 2kgj s ASP 31 CO 0.04 -0.29 1.32 0.15 -0.17 0.00 0.00 175.17 176.22 2kgj h PHE 32 N 8.41 0.33 -0.03 -5.34 3.04 -1.96 -3.25 116.94 118.14 2kgj h PHE 32 Ca -0.14 -0.20 -0.05 0.00 3.98 0.00 0.00 57.97 61.57 2kgj h PHE 32 Cb 1.13 -0.03 -0.01 0.00 2.56 0.00 0.00 35.95 39.60 2kgj h PHE 32 CO 0.33 1.05 -0.20 0.00 -2.02 0.00 0.00 178.31 177.47 2kgj h ALA 33 N 0.88 1.62 -0.26 2.41 0.00 -1.95 0.17 119.26 122.14 2kgj h ALA 33 Ca -0.06 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.52 2kgj h ALA 33 Cb 1.63 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.37 2kgj h ALA 33 CO 0.15 0.28 -0.37 0.00 0.00 0.00 0.00 179.25 179.31 2kgj h ALA 34 N 1.76 0.40 -0.46 0.00 0.00 -1.95 -2.00 119.26 117.01 2kgj h ALA 34 Ca 0.01 -0.44 -0.01 0.00 0.00 0.00 0.00 54.91 54.47 2kgj h ALA 34 Cb 0.38 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 2kgj h ALA 34 CO 0.03 0.48 0.26 -0.07 0.00 0.00 0.00 179.25 179.95 2kgj h LEU 35 N 0.45 0.56 -0.10 0.00 3.38 -1.40 -2.69 115.31 115.51 2kgj h LEU 35 Ca 0.03 -0.08 0.03 0.00 0.09 0.00 0.00 57.88 57.95 2kgj h LEU 35 Cb 0.96 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.53 2kgj h LEU 35 CO 0.09 0.48 -0.10 0.00 0.09 0.00 0.00 178.44 179.00 2kgj h ALA 36 N 1.11 -0.01 0.00 1.53 0.00 -0.51 -2.92 119.26 118.46 2kgj h ALA 36 Ca 0.16 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 2kgj h ALA 36 Cb 0.03 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 2kgj h ALA 36 CO -0.03 -0.55 -0.24 0.87 0.00 0.00 0.00 179.25 179.30 2kgj h LYS 37 N -0.12 0.00 0.00 0.00 1.57 -1.33 -3.26 116.57 113.43 2kgj h LYS 37 Ca 0.07 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.85 2kgj h LYS 37 Cb 0.22 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.53 2kgj h LYS 37 CO -0.17 0.24 -0.00 1.49 -0.57 0.00 0.00 179.45 180.43 2kgj h GLU 38 N 0.00 0.00 0.00 3.15 4.81 -1.28 -3.42 114.58 117.84 2kgj h GLU 38 Ca -0.00 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.14 2kgj h GLU 38 Cb 1.10 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.46 2kgj h GLU 38 CO 0.03 0.02 -1.93 0.36 -0.73 0.00 0.00 179.01 176.76 2kgj n LYS 39 N -4.78 0.75 -2.55 1.92 0.00 -1.20 -5.03 118.16 107.27 2kgj n LYS 39 Ca -0.00 -0.12 -0.35 0.00 -0.00 0.00 0.00 58.31 57.83 2kgj n LYS 39 Cb 0.01 -1.43 -0.04 0.00 -0.00 0.00 0.00 35.03 33.57 2kgj n LYS 39 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 2kgj s SER 40 N -4.38 6.59 0.00 -5.58 0.01 -1.23 -4.80 113.70 104.31 2kgj s SER 40 Ca -0.07 1.99 0.19 0.00 1.31 0.00 0.00 55.95 59.37 2kgj s SER 40 Cb 0.10 -2.57 1.04 0.00 0.21 0.00 0.00 66.02 64.80 2kgj s SER 40 CO 0.74 -0.61 1.69 0.00 0.41 0.00 0.00 173.24 175.47 2kgj n ALA 41 N -0.44 2.59 0.37 1.44 0.00 0.59 -3.69 120.51 121.37 2kgj n ALA 41 Ca 0.07 -0.21 0.12 0.00 0.00 0.00 0.00 53.44 53.42 2kgj n ALA 41 Cb 0.51 -1.26 0.52 0.00 0.00 0.00 0.00 19.45 19.22 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 0.49 0.00 0.00 0.00 3.58 -1.87 -3.40 116.42 115.22 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 0.11 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.16 2kgj h ASP 42 CO 0.00 0.00 0.19 2.30 -2.88 0.00 0.00 179.24 178.85 2kgj n ILE 43 N -2.30 0.75 -0.34 2.25 -6.64 -1.24 0.87 119.36 112.70 2kgj n ILE 43 Ca 0.02 0.75 0.11 0.00 -1.77 0.00 0.00 62.75 61.86 2kgj n ILE 43 Cb 0.21 -1.75 0.30 0.00 -1.44 0.00 0.00 39.64 36.96 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 0.72 0.00 7.28 5.03 -1.93 -3.07 117.51 125.54 2kgj h ILE 44 Ca 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 64.86 64.48 2kgj h ILE 44 Cb 0.39 -0.10 0.00 0.00 -3.03 0.00 0.00 36.82 34.08 2kgj h ILE 44 CO 0.00 0.14 0.00 -1.54 -0.68 0.00 0.00 178.15 176.07 2kgj n SER 45 N -4.78 0.38 0.15 1.72 3.41 0.25 -4.66 113.62 110.10 2kgj n SER 45 Ca 0.22 -0.69 -0.00 0.00 -0.26 0.00 0.00 58.87 58.13 2kgj n SER 45 Cb 0.53 0.61 0.21 0.00 -0.26 0.00 0.00 64.21 65.31 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 0.00 1.06 -0.08 7.33 0.00 -1.17 -2.26 119.26 124.13 2kgj h ALA 46 Ca 0.00 -0.51 0.02 0.00 0.00 0.00 0.00 54.91 54.42 2kgj h ALA 46 Cb 0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 2kgj h ALA 46 CO 0.00 0.70 0.06 0.00 0.00 0.00 0.00 179.25 180.02 2kgj h ARG 47 N 0.00 0.00 -0.51 0.00 3.08 -1.80 0.54 114.38 115.69 2kgj h ARG 47 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.04 2kgj h ARG 47 Cb 1.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.05 2kgj h ARG 47 CO 0.07 0.00 0.00 0.27 -1.07 0.00 0.00 179.97 179.24 2kgj n ASN 48 N -4.30 2.47 0.00 7.04 6.94 -1.18 -4.85 115.26 121.38 2kgj n ASN 48 Ca -0.01 -2.15 0.00 0.00 -0.02 0.00 0.00 54.58 52.40 2kgj n ASN 48 Cb 0.17 -0.36 0.00 0.00 -2.36 0.00 0.00 39.78 37.23 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 0.85 0.89 2.36 4.83 0.00 0.19 -4.12 105.19 110.18 2kgj n GLY 49 Ca 0.13 -0.39 -0.01 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.11 0.40 3.63 -0.02 0.00 -0.86 -4.61 105.19 101.63 2kgj n GLY 50 Ca 0.00 -0.09 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.12 6.74 0.41 1.61 2.15 -1.25 -0.91 116.67 123.30 2kgj s ASP 51 Ca 0.00 1.24 0.22 0.00 0.43 0.00 0.00 52.55 54.44 2kgj s ASP 51 Cb 0.00 -2.54 0.33 0.00 -0.30 0.00 0.00 42.92 40.41 2kgj s ASP 51 CO 0.00 -1.02 1.59 0.24 -0.17 0.00 0.00 175.17 175.82 2kgj h MET 52 N 9.01 0.00 0.00 4.34 2.86 -1.67 -3.49 114.93 125.99 2kgj h MET 52 Ca -0.25 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.39 2kgj h MET 52 Cb 1.09 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.75 2kgj h MET 52 CO 1.03 0.09 0.00 0.41 1.06 0.00 0.00 176.91 179.50 2kgj n GLY 53 N 1.08 -0.95 3.60 8.32 0.00 -1.26 -4.93 105.19 111.05 2kgj n GLY 53 Ca 0.03 -2.13 -0.39 0.00 0.00 0.00 0.00 46.02 43.53 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 3.24 0.19 1.61 0.52 -1.26 -3.25 118.94 119.98 2kgj s TRP 54 Ca 0.00 0.37 0.07 0.00 0.02 0.00 0.00 56.10 56.55 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 -0.27 0.07 -0.48 0.02 0.00 0.00 176.95 176.29 2kgj s LEU 55 N 2.10 3.53 -0.13 2.99 -0.00 -0.66 -4.92 118.68 121.59 2kgj s LEU 55 Ca 0.15 -0.31 -0.16 0.00 -0.00 0.00 0.00 54.13 53.81 2kgj s LEU 55 Cb -0.16 -2.14 -0.05 0.00 -0.00 0.00 0.00 46.19 43.85 2kgj s LEU 55 CO 0.10 0.06 0.38 -1.61 -0.00 0.00 0.00 176.35 175.29 2kgj s GLU 56 N -3.17 4.25 0.61 1.48 2.02 -1.26 -1.32 118.70 121.31 2kgj s GLU 56 Ca 0.30 0.28 -0.19 0.00 0.02 0.00 0.00 54.97 55.38 2kgj s GLU 56 Cb -0.09 -3.41 -0.03 0.00 0.10 0.00 0.00 34.13 30.70 2kgj s GLU 56 CO 0.21 0.25 1.29 0.34 0.02 0.00 0.00 175.26 177.37 2kgj s ASP 57 N 0.38 4.93 0.00 -0.19 2.15 0.21 -1.29 116.67 122.86 2kgj s ASP 57 Ca 0.21 2.61 0.00 0.00 0.43 0.00 0.00 52.55 55.81 2kgj s ASP 57 Cb -0.14 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 39.86 2kgj s ASP 57 CO 0.08 -1.79 0.00 0.00 -0.17 0.00 0.00 175.17 173.29 2kgj n ALA 58 N -1.57 0.00 0.39 3.66 0.00 -1.26 -4.67 120.51 117.06 2kgj n ALA 58 Ca 0.14 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.62 2kgj n ALA 58 Cb 0.48 -1.08 0.03 0.00 0.00 0.00 0.00 19.45 18.88 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 -2.13 0.00 -2.51 0.00 -1.04 -0.41 -5.03 114.28 103.16 2kgj n THR 59 Ca 0.00 -0.49 -0.41 0.00 -2.04 0.00 0.00 64.05 61.12 2kgj n THR 59 Cb 0.27 1.18 -0.04 0.00 -1.82 0.00 0.00 70.33 69.92 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 -0.86 3.72 0.53 12.58 1.01 -1.19 -4.92 121.20 132.07 2kgj s ILE 60 Ca 0.10 1.58 -0.22 0.00 0.00 0.00 0.00 60.65 62.12 2kgj s ILE 60 Cb 0.08 -4.01 -0.05 0.00 0.01 0.00 0.00 42.46 38.49 2kgj s ILE 60 CO 0.13 0.32 1.35 -2.16 0.00 0.00 0.00 174.94 174.58 2kgj s PRO 61 N -0.82 3.23 0.61 2.79 0.04 -1.26 -4.82 135.00 134.77 2kgj s PRO 61 Ca 0.47 2.21 0.31 0.00 0.04 0.00 0.00 61.00 64.04 2kgj s PRO 61 Cb -0.30 -2.30 1.76 0.00 0.04 0.00 0.00 34.50 33.70 2kgj s PRO 61 CO 0.37 -1.11 2.11 0.38 0.04 0.00 0.00 177.00 178.78 2kgj h ASP 62 N 1.57 0.00 -0.20 6.66 2.03 -1.99 -1.20 116.42 123.28 2kgj h ASP 62 Ca -0.51 0.00 0.03 0.00 -0.73 0.00 0.00 57.03 55.82 2kgj h ASP 62 Cb 1.29 0.00 -0.03 0.00 -0.83 0.00 0.00 39.33 39.77 2kgj h ASP 62 CO 0.58 0.00 0.04 -0.08 -1.03 0.00 0.00 179.24 178.74 2kgj h GLU 63 N 0.00 0.11 0.00 4.15 4.81 -2.01 -2.47 114.58 119.17 2kgj h GLU 63 Ca 0.06 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 2kgj h GLU 63 Cb 0.47 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.82 2kgj h GLU 63 CO -0.00 0.08 -0.24 -0.07 -0.73 0.00 0.00 179.01 178.05 2kgj h LEU 64 N 0.12 0.00 -1.23 1.64 4.07 -1.59 -3.10 115.31 115.22 2kgj h LEU 64 Ca 0.09 -0.07 -0.05 0.00 0.08 0.00 0.00 57.88 57.93 2kgj h LEU 64 Cb 0.09 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.81 2kgj h LEU 64 CO -0.13 0.04 -0.02 0.11 -1.08 0.00 0.00 178.44 177.36 2kgj h LYS 65 N 0.00 0.51 0.00 1.13 1.57 -1.18 -2.23 116.57 116.37 2kgj h LYS 65 Ca 0.00 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.67 2kgj h LYS 65 Cb 0.77 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.00 2kgj h LYS 65 CO 0.00 0.55 0.00 0.09 -0.57 0.00 0.00 179.45 179.52 2kgj n ASN 66 N -4.27 0.00 -0.07 0.86 3.02 -1.04 -2.77 115.26 110.99 2kgj n ASN 66 Ca 0.01 0.03 -0.13 0.00 -0.03 0.00 0.00 54.58 54.46 2kgj n ASN 66 Cb 0.25 -0.29 -0.01 0.00 -0.61 0.00 0.00 39.78 39.12 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 2.84 0.54 -0.21 5.41 0.00 -1.55 -3.47 119.26 122.82 2kgj h ALA 67 Ca 0.00 -0.50 -0.09 0.00 0.00 0.00 0.00 54.91 54.32 2kgj h ALA 67 Cb 0.17 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 2kgj h ALA 67 CO 0.00 0.68 -0.08 0.41 0.00 0.00 0.00 179.25 180.26 2kgj n GLY 68 N 0.28 0.69 3.46 0.00 0.00 -1.11 -4.94 105.19 103.56 2kgj n GLY 68 Ca -0.04 -0.36 -0.43 0.00 0.00 0.00 0.00 46.02 45.19 2kgj n GLY 68 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2kgj n LEU 69 N -0.51 5.22 -0.01 0.99 4.32 -1.26 -4.61 117.00 121.15 2kgj n LEU 69 Ca -0.04 -4.02 0.09 0.00 -0.02 0.00 0.00 56.01 52.02 2kgj n LEU 69 Cb 0.24 -1.72 -0.13 0.00 -1.62 0.00 0.00 43.42 40.18 2kgj n LEU 69 CO 0.07 0.35 -0.50 0.29 -1.22 0.00 0.00 177.39 176.38 2kgj n LYS 70 N 7.72 0.67 -4.15 3.23 4.76 -1.26 -4.95 118.16 124.19 2kgj n LYS 70 Ca 0.48 -0.12 -0.35 0.00 -2.87 0.00 0.00 58.31 55.46 2kgj n LYS 70 Cb 0.45 -1.43 -0.13 0.00 -1.84 0.00 0.00 35.03 32.08 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 -3.14 3.60 0.21 1.97 0.41 -1.26 -4.78 118.70 115.71 2kgj s GLU 71 Ca -0.02 -0.53 -0.30 0.00 -0.41 0.00 0.00 54.97 53.70 2kgj s GLU 71 Cb 0.13 -3.02 -0.10 0.00 -1.78 0.00 0.00 34.13 29.36 2kgj s GLU 71 CO 0.79 0.05 1.44 0.21 -0.49 0.00 0.00 175.26 177.26 2kgj s LYS 72 N 0.89 4.28 0.00 1.61 2.20 -1.26 -2.14 119.74 125.31 2kgj s LYS 72 Ca 0.00 2.26 0.00 0.00 -0.36 0.00 0.00 55.97 57.87 2kgj s LYS 72 Cb -0.14 -3.14 0.00 0.00 -1.51 0.00 0.00 37.83 33.03 2kgj s LYS 72 CO 0.02 -0.44 0.00 0.41 -0.36 0.00 0.00 175.35 174.98 2kgj n GLY 73 N 2.67 0.38 3.62 5.54 0.00 -1.22 -5.05 105.19 111.13 2kgj n GLY 73 Ca 0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.92 3.95 0.26 1.61 0.74 -0.91 -4.91 119.66 119.48 2kgj s GLN 74 Ca 0.00 0.88 0.02 0.00 0.05 0.00 0.00 55.36 56.30 2kgj s GLN 74 Cb 0.00 -3.79 -0.05 0.00 1.10 0.00 0.00 33.01 30.27 2kgj s GLN 74 CO 0.00 -1.04 0.09 -0.48 -0.55 0.00 0.00 175.29 173.31 2kgj s LEU 75 N 3.86 1.72 -0.09 3.68 0.05 -1.26 -1.55 118.68 125.09 2kgj s LEU 75 Ca 0.45 -1.38 -0.00 0.00 0.05 0.00 0.00 54.13 53.26 2kgj s LEU 75 Cb -0.11 -0.03 0.00 0.00 -2.05 0.00 0.00 46.19 44.00 2kgj s LEU 75 CO 0.20 -0.71 0.08 -0.24 -0.55 0.00 0.00 176.35 175.13 2kgj n SER 76 N -0.48 -2.12 -4.40 1.48 2.88 -1.23 -5.01 113.62 104.74 2kgj n SER 76 Ca -0.00 -0.04 -0.44 0.00 -1.33 0.00 0.00 58.87 57.05 2kgj n SER 76 Cb 0.66 -0.83 -0.06 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 -3.07 1.90 -0.35 0.46 0.00 -1.04 -4.99 107.32 100.25 2kgj s GLY 77 Ca 0.02 -2.05 -0.11 0.00 0.00 0.00 0.00 44.72 42.57 2kgj s GLY 77 CO 0.05 1.32 0.20 0.14 0.00 0.00 0.00 173.10 174.81 2kgj s VAL 78 N 2.18 4.79 -0.44 1.40 1.01 -1.26 -0.79 120.40 127.29 2kgj s VAL 78 Ca 0.09 -0.56 -0.19 0.00 0.00 0.00 0.00 61.98 61.32 2kgj s VAL 78 Cb -0.23 -3.55 0.03 0.00 0.00 0.00 0.00 36.38 32.63 2kgj s VAL 78 CO 0.08 -0.09 0.56 -0.63 0.00 0.00 0.00 175.10 175.02 2kgj s ILE 79 N 1.62 4.94 -0.33 2.22 1.01 0.10 -4.94 121.20 125.82 2kgj s ILE 79 Ca 0.04 -0.15 -0.29 0.00 0.00 0.00 0.00 60.65 60.25 2kgj s ILE 79 Cb -0.18 -4.15 0.00 0.00 0.01 0.00 0.00 42.46 38.14 2kgj s ILE 79 CO 0.08 -0.56 1.35 -0.75 0.00 0.00 0.00 174.94 175.06 2kgj s LYS 80 N 2.52 3.82 -0.03 2.79 2.20 -1.26 -2.53 119.74 127.25 2kgj s LYS 80 Ca 0.17 1.18 0.05 0.00 -0.36 0.00 0.00 55.97 57.02 2kgj s LYS 80 Cb -0.16 -3.93 -0.01 0.00 -1.51 0.00 0.00 37.83 32.23 2kgj s LYS 80 CO 0.16 -1.25 -0.17 -1.12 -0.36 0.00 0.00 175.35 172.61 2kgj s SER 81 N 3.17 2.03 0.54 1.43 0.01 -1.14 -5.03 113.70 114.71 2kgj s SER 81 Ca 0.58 -0.32 0.26 0.00 1.31 0.00 0.00 55.95 57.78 2kgj s SER 81 Cb -0.16 -0.38 1.53 0.00 0.21 0.00 0.00 66.02 67.21 2kgj s SER 81 CO 0.26 0.18 2.14 0.77 0.41 0.00 0.00 173.24 177.00 2kgj h SER 82 N 5.97 0.00 1.90 2.44 4.64 -2.01 -0.74 113.55 125.75 2kgj h SER 82 Ca -0.35 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.97 2kgj h SER 82 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 2kgj h SER 82 CO 0.48 0.07 0.00 -0.37 -0.87 0.00 0.00 176.83 176.15 2kgj h VAL 83 N 0.00 0.00 0.00 0.95 -1.51 -1.95 -3.49 116.25 110.25 2kgj h VAL 83 Ca -0.00 -0.92 0.00 0.00 -1.23 0.00 0.00 66.70 64.55 2kgj h VAL 83 Cb 0.18 1.92 0.00 0.00 -2.13 0.00 0.00 31.29 31.26 2kgj h VAL 83 CO 0.01 0.00 0.00 0.61 -1.23 0.00 0.00 177.57 176.96 2kgj n GLY 84 N 1.08 2.65 3.46 5.19 0.00 -0.28 -4.95 105.19 112.34 2kgj n GLY 84 Ca 0.04 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.77 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 -2.00 3.00 -0.08 1.61 0.40 0.37 -2.87 117.98 118.42 2kgj s PHE 85 Ca 0.00 -0.41 0.01 0.00 -0.60 0.00 0.00 56.93 55.93 2kgj s PHE 85 Cb 0.00 -1.99 -0.03 0.00 0.51 0.00 0.00 43.02 41.51 2kgj s PHE 85 CO 0.00 -0.14 -0.08 -1.17 0.70 0.00 0.00 175.22 174.53 2kgj s LEU 86 N 0.59 3.08 -0.18 -0.37 0.20 -1.05 0.10 118.68 121.05 2kgj s LEU 86 Ca -0.03 -0.08 -0.00 0.00 0.69 0.00 0.00 54.13 54.71 2kgj s LEU 86 Cb -0.14 -1.67 0.01 0.00 -0.43 0.00 0.00 46.19 43.95 2kgj s LEU 86 CO 0.03 0.33 -0.16 -0.63 -0.29 0.00 0.00 176.35 175.63 2kgj s ILE 87 N -0.62 2.48 -0.03 6.68 1.01 0.34 0.03 121.20 131.08 2kgj s ILE 87 Ca 0.09 -0.81 0.03 0.00 0.00 0.00 0.00 60.65 59.97 2kgj s ILE 87 Cb -0.11 -2.06 -0.03 0.00 0.01 0.00 0.00 42.46 40.26 2kgj s ILE 87 CO 0.02 0.51 -0.12 0.54 0.00 0.00 0.00 174.94 175.89 2kgj s VAL 88 N 1.21 3.26 0.06 2.92 0.11 0.03 -0.98 120.40 127.01 2kgj s VAL 88 Ca 0.02 -0.74 0.00 0.00 -2.93 0.00 0.00 61.98 58.34 2kgj s VAL 88 Cb -0.14 -2.33 -0.04 0.00 -1.53 0.00 0.00 36.38 32.35 2kgj s VAL 88 CO -0.08 0.53 -0.04 0.00 -3.33 0.00 0.00 175.10 172.18 2kgj s ARG 89 N -0.96 0.64 -0.43 1.54 1.70 0.12 -2.48 118.95 119.08 2kgj s ARG 89 Ca 0.13 -1.16 -0.17 0.00 -0.47 0.00 0.00 55.73 54.05 2kgj s ARG 89 Cb -0.11 0.04 0.03 0.00 -0.57 0.00 0.00 34.95 34.34 2kgj s ARG 89 CO 0.03 -0.07 0.45 -0.51 -1.08 0.00 0.00 175.30 174.12 2kgj s LEU 90 N -2.72 4.89 -0.12 -1.89 1.43 -0.59 -1.35 118.68 118.32 2kgj s LEU 90 Ca 0.05 -0.70 -0.18 0.00 -1.03 0.00 0.00 54.13 52.27 2kgj s LEU 90 Cb 0.04 -2.39 -0.16 0.00 0.03 0.00 0.00 46.19 43.71 2kgj s LEU 90 CO -0.07 -0.61 0.50 -0.78 0.23 0.00 0.00 176.35 175.62 2kgj h ASP 91 N 8.75 -0.01 -5.06 2.29 3.58 -1.54 -3.24 116.42 121.19 2kgj h ASP 91 Ca -0.26 -0.60 -0.04 0.00 0.42 0.00 0.00 57.03 56.55 2kgj h ASP 91 Cb 1.11 0.00 -0.12 0.00 1.72 0.00 0.00 39.33 42.04 2kgj h ASP 91 CO 0.81 0.78 -0.01 -0.62 -2.88 0.00 0.00 179.24 177.32 2kgj s ASP 92 N -5.93 -0.30 -0.03 2.28 2.15 -1.20 -4.78 116.67 108.87 2kgj s ASP 92 Ca -0.12 -0.28 0.04 0.00 0.43 0.00 0.00 52.55 52.62 2kgj s ASP 92 Cb -0.02 0.51 -0.00 0.00 -0.30 0.00 0.00 42.92 43.11 2kgj s ASP 92 CO 0.43 -0.90 -0.14 -0.63 -0.17 0.00 0.00 175.17 173.76 2kgj s ILE 93 N -3.80 1.13 -0.13 4.11 1.09 -1.26 -0.51 121.20 121.82 2kgj s ILE 93 Ca 0.03 -0.56 -0.00 0.00 -1.10 0.00 0.00 60.65 59.02 2kgj s ILE 93 Cb 0.01 -0.98 0.02 0.00 -1.06 0.00 0.00 42.46 40.45 2kgj s ILE 93 CO -0.11 0.33 -0.11 -1.10 -0.10 0.00 0.00 174.94 173.86 2kgj s GLN 94 N 0.06 1.88 -1.64 2.79 -0.21 -0.07 -4.79 119.66 117.68 2kgj s GLN 94 Ca -0.02 -0.41 0.00 0.00 0.02 0.00 0.00 55.36 54.95 2kgj s GLN 94 Cb -0.10 -1.85 0.00 0.00 1.00 0.00 0.00 33.01 32.07 2kgj s GLN 94 CO 0.01 -0.26 0.00 0.00 -2.12 0.00 0.00 175.29 172.92 2kgj n ALA 95 N 4.86 -0.36 -0.59 6.09 0.00 -1.26 -1.66 120.51 127.60 2kgj n ALA 95 Ca -0.14 0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.51 2kgj n ALA 95 Cb 0.50 -1.81 0.00 0.00 0.00 0.00 0.00 19.45 18.14 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 1.47 -3.54 0.00 0.00 -1.26 -4.68 120.51 112.50 2kgj n ALA 96 Ca -0.18 -0.04 -0.09 0.00 0.00 0.00 0.00 53.44 53.13 2kgj n ALA 96 Cb 0.59 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.95 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 -0.41 -0.76 0.00 0.00 5.65 -1.25 -4.58 115.29 113.93 2kgj s HIS 97 Ca 0.00 1.20 0.00 0.00 0.25 0.00 0.00 55.06 56.51 2kgj s HIS 97 Cb 0.00 0.16 0.00 0.00 -1.18 0.00 0.00 32.58 31.56 2kgj s HIS 97 CO 0.00 -0.56 0.00 1.58 -0.65 0.00 0.00 174.74 175.11 2kgj n HIS 98 N 5.38 0.00 0.00 3.88 -0.00 -1.26 -4.74 115.22 118.48 2kgj n HIS 98 Ca -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.66 2kgj n HIS 98 Cb 0.50 0.04 0.00 0.00 -0.00 0.00 0.00 29.99 30.53 2kgj n HIS 98 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgj n HIS 99 N -1.30 0.00 -1.40 1.57 -0.00 -1.26 -5.08 115.22 107.75 2kgj n HIS 99 Ca 0.00 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.43 2kgj n HIS 99 Cb 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 29.99 30.12 2kgj n HIS 99 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kgj s HIS 100 N -1.00 2.50 -0.81 1.57 4.02 -1.26 -4.88 115.29 115.43 2kgj s HIS 100 Ca 0.00 1.06 -0.25 0.00 1.02 0.00 0.00 55.06 56.89 2kgj s HIS 100 Cb 0.00 -3.23 -0.04 0.00 -1.02 0.00 0.00 32.58 28.29 2kgj s HIS 100 CO 0.00 -2.28 1.94 -1.58 1.02 0.00 0.00 174.74 173.84 2kgj s HIS 101 N -3.11 1.74 0.00 1.40 5.65 -1.26 -4.98 115.29 114.73 2kgj s HIS 101 Ca 0.63 0.73 0.00 0.00 0.25 0.00 0.00 55.06 56.67 2kgj s HIS 101 Cb -0.16 -4.03 0.00 0.00 -1.18 0.00 0.00 32.58 27.21 2kgj s HIS 101 CO 0.55 -1.92 0.00 1.58 -0.65 0.00 0.00 174.74 174.31