#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 4.25 0.47 -2.82 2.00 -1.26 -5.07 119.66 117.23 2kgj s GLN 2 Ca 0.00 0.62 -0.19 0.00 -2.00 0.00 0.00 55.36 53.78 2kgj s GLN 2 Cb 0.00 -3.34 -0.09 0.00 0.80 0.00 0.00 33.01 30.38 2kgj s GLN 2 CO 0.00 0.40 0.98 -1.25 -0.50 0.00 0.00 175.29 174.92 2kgj s PRO 3 N -0.23 4.03 0.71 1.67 0.04 -1.26 -4.92 135.00 135.05 2kgj s PRO 3 Ca 0.28 1.13 -0.13 0.00 0.04 0.00 0.00 61.00 62.32 2kgj s PRO 3 Cb -0.17 -2.14 0.03 0.00 0.04 0.00 0.00 34.50 32.25 2kgj s PRO 3 CO 0.15 -0.21 1.11 1.14 0.04 0.00 0.00 177.00 179.23 2kgj s GLN 4 N -3.47 2.52 0.08 4.56 -2.07 -1.26 -4.58 119.66 115.45 2kgj s GLN 4 Ca 0.62 1.31 0.05 0.00 -1.82 0.00 0.00 55.36 55.53 2kgj s GLN 4 Cb -0.11 -1.92 -0.03 0.00 -1.09 0.00 0.00 33.01 29.86 2kgj s GLN 4 CO 0.20 -1.46 -0.14 1.03 -1.32 0.00 0.00 175.29 173.60 2kgj s ARG 5 N -4.44 0.88 -0.01 9.60 0.52 -0.02 0.13 118.95 125.60 2kgj s ARG 5 Ca 0.65 -1.03 0.01 0.00 -0.52 0.00 0.00 55.73 54.84 2kgj s ARG 5 Cb -0.19 -0.87 0.00 0.00 0.52 0.00 0.00 34.95 34.42 2kgj s ARG 5 CO 0.48 0.19 -0.03 0.99 0.02 0.00 0.00 175.30 176.94 2kgj s THR 6 N -1.48 0.31 -0.39 0.02 2.01 -0.77 -1.15 115.64 114.18 2kgj s THR 6 Ca 0.01 -0.12 -0.17 0.00 0.31 0.00 0.00 61.69 61.72 2kgj s THR 6 Cb -0.09 -0.30 0.01 0.00 0.01 0.00 0.00 72.50 72.13 2kgj s THR 6 CO 0.02 0.11 0.41 -0.60 -0.69 0.00 0.00 174.62 173.88 2kgj s ARG 7 N 0.20 3.25 -0.08 4.92 3.52 0.84 -2.67 118.95 128.93 2kgj s ARG 7 Ca -0.02 -0.65 -0.00 0.00 -0.13 0.00 0.00 55.73 54.93 2kgj s ARG 7 Cb -0.05 -3.91 -0.03 0.00 -1.56 0.00 0.00 34.95 29.40 2kgj s ARG 7 CO -0.00 -0.74 -0.05 0.71 -0.81 0.00 0.00 175.30 174.40 2kgj s TYR 8 N 2.08 2.98 -0.12 5.12 2.02 -1.22 -1.26 117.35 126.96 2kgj s TYR 8 Ca 0.12 -0.01 -0.00 0.00 -0.37 0.00 0.00 57.07 56.80 2kgj s TYR 8 Cb -0.17 -1.76 -0.02 0.00 -0.40 0.00 0.00 41.96 39.61 2kgj s TYR 8 CO 0.13 0.29 -0.10 -1.12 -1.57 0.00 0.00 175.55 173.18 2kgj s SER 9 N -0.63 4.30 0.01 2.29 0.01 -0.65 -1.75 113.70 117.29 2kgj s SER 9 Ca 0.10 -0.22 0.01 0.00 1.31 0.00 0.00 55.95 57.15 2kgj s SER 9 Cb -0.12 -1.49 -0.01 0.00 0.21 0.00 0.00 66.02 64.61 2kgj s SER 9 CO 0.02 0.22 -0.04 0.27 0.41 0.00 0.00 173.24 174.12 2kgj s ILE 10 N 0.04 0.28 0.01 1.44 -5.25 0.06 -0.50 121.20 117.29 2kgj s ILE 10 Ca -0.03 -0.50 -0.01 0.00 -0.99 0.00 0.00 60.65 59.12 2kgj s ILE 10 Cb -0.14 -0.31 -0.01 0.00 2.95 0.00 0.00 42.46 44.95 2kgj s ILE 10 CO 0.04 -0.15 -0.01 0.27 -1.79 0.00 0.00 174.94 173.30 2kgj s ILE 11 N -0.65 0.07 -0.21 8.37 -4.36 -0.09 -4.70 121.20 119.64 2kgj s ILE 11 Ca -0.05 -0.62 -0.13 0.00 -0.26 0.00 0.00 60.65 59.60 2kgj s ILE 11 Cb -0.05 -0.20 -0.05 0.00 1.25 0.00 0.00 42.46 43.41 2kgj s ILE 11 CO -0.00 -0.34 0.25 -1.58 0.24 0.00 0.00 174.94 173.51 2kgj s GLN 12 N -1.01 4.15 -0.10 0.37 0.74 -1.26 0.12 119.66 122.67 2kgj s GLN 12 Ca -0.11 -0.06 -0.04 0.00 0.05 0.00 0.00 55.36 55.19 2kgj s GLN 12 Cb -0.07 -3.50 -0.04 0.00 1.10 0.00 0.00 33.01 30.50 2kgj s GLN 12 CO -0.01 0.09 0.08 0.95 -0.55 0.00 0.00 175.29 175.86 2kgj s THR 13 N 0.95 4.98 0.38 -0.34 -4.23 0.16 -0.81 115.64 116.72 2kgj s THR 13 Ca 0.13 -0.01 0.09 0.00 -1.18 0.00 0.00 61.69 60.71 2kgj s THR 13 Cb -0.13 -3.15 0.15 0.00 1.34 0.00 0.00 72.50 70.70 2kgj s THR 13 CO 0.05 0.60 1.90 0.11 -0.54 0.00 0.00 174.62 176.73 2kgj h LYS 14 N 4.99 0.25 -3.75 3.99 1.57 -1.84 -2.61 116.57 119.17 2kgj h LYS 14 Ca -0.53 -0.06 -0.10 0.00 -1.87 0.00 0.00 60.65 58.09 2kgj h LYS 14 Cb 1.21 -0.03 -0.09 0.00 0.08 0.00 0.00 32.23 33.40 2kgj h LYS 14 CO 0.57 0.40 -0.14 0.99 -0.57 0.00 0.00 179.45 180.70 2kgj s THR 15 N -4.69 0.00 0.32 -0.16 2.01 -1.26 -4.74 115.64 107.11 2kgj s THR 15 Ca -0.05 -1.45 0.01 0.00 0.31 0.00 0.00 61.69 60.50 2kgj s THR 15 Cb 0.15 -2.32 0.20 0.00 0.01 0.00 0.00 72.50 70.54 2kgj s THR 15 CO 0.74 0.00 1.91 -0.08 -0.69 0.00 0.00 174.62 176.50 2kgj h GLU 16 N 2.24 0.78 -0.99 4.92 4.81 -1.97 -1.28 114.58 123.10 2kgj h GLU 16 Ca -0.27 -0.11 0.13 0.00 -0.13 0.00 0.00 59.36 58.98 2kgj h GLU 16 Cb 1.25 -0.14 -0.09 0.00 0.63 0.00 0.00 28.75 30.40 2kgj h GLU 16 CO 0.37 0.63 0.61 0.22 -0.73 0.00 0.00 179.01 180.11 2kgj h ASP 17 N 0.77 0.87 -0.38 1.04 1.82 -1.98 0.80 116.42 119.36 2kgj h ASP 17 Ca 0.19 0.06 -0.13 0.00 -0.39 0.00 0.00 57.03 56.76 2kgj h ASP 17 Cb 0.13 -0.11 -0.01 0.00 0.68 0.00 0.00 39.33 40.03 2kgj h ASP 17 CO -0.02 0.43 -0.28 -0.33 -1.61 0.00 0.00 179.24 177.43 2kgj h GLU 18 N 0.92 0.86 -0.54 0.28 4.39 -1.64 -2.10 114.58 116.74 2kgj h GLU 18 Ca 0.51 -0.42 0.02 0.00 0.34 0.00 0.00 59.36 59.81 2kgj h GLU 18 Cb 0.57 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.18 2kgj h GLU 18 CO -0.29 1.06 0.34 0.00 -1.16 0.00 0.00 179.01 178.95 2kgj h ALA 19 N 0.78 0.69 -0.37 3.43 0.00 -0.72 -1.27 119.26 121.80 2kgj h ALA 19 Ca 0.07 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.01 2kgj h ALA 19 Cb 0.86 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.42 2kgj h ALA 19 CO 0.07 0.07 0.09 0.87 0.00 0.00 0.00 179.25 180.35 2kgj h LYS 20 N 0.68 0.21 -0.27 0.00 1.79 -0.71 0.32 116.57 118.59 2kgj h LYS 20 Ca 0.21 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.64 2kgj h LYS 20 Cb -0.02 -0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 30.57 2kgj h LYS 20 CO -0.08 0.14 0.07 0.00 -1.08 0.00 0.00 179.45 178.50 2kgj h ALA 21 N 1.26 1.62 0.01 3.86 0.00 -0.92 0.20 119.26 125.30 2kgj h ALA 21 Ca 0.17 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 2kgj h ALA 21 Cb 0.19 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.86 2kgj h ALA 21 CO -0.21 0.30 -0.01 0.28 0.00 0.00 0.00 179.25 179.61 2kgj h VAL 22 N 0.38 1.49 -0.03 0.00 2.07 -0.43 -3.14 116.25 116.60 2kgj h VAL 22 Ca 0.09 -1.58 -0.09 0.00 0.82 0.00 0.00 66.70 65.95 2kgj h VAL 22 Cb 0.15 2.55 -0.01 0.00 -1.52 0.00 0.00 31.29 32.46 2kgj h VAL 22 CO -0.00 0.40 -0.40 0.17 0.02 0.00 0.00 177.57 177.76 2kgj h LEU 23 N -0.70 0.06 -0.65 2.57 8.10 -0.08 -1.31 115.31 123.30 2kgj h LEU 23 Ca -0.00 -0.02 -0.06 0.00 0.11 0.00 0.00 57.88 57.91 2kgj h LEU 23 Cb 0.67 -0.02 -0.03 0.00 -0.44 0.00 0.00 40.66 40.85 2kgj h LEU 23 CO 0.00 0.45 0.18 -0.78 -4.11 0.00 0.00 178.44 174.18 2kgj h ASP 24 N 0.05 0.96 0.08 0.17 1.82 -0.69 0.17 116.42 118.98 2kgj h ASP 24 Ca 0.00 -0.22 -0.26 0.00 -0.39 0.00 0.00 57.03 56.16 2kgj h ASP 24 Cb 0.73 -0.25 0.02 0.00 0.68 0.00 0.00 39.33 40.50 2kgj h ASP 24 CO 0.05 0.93 -1.04 -0.08 -1.61 0.00 0.00 179.24 177.49 2kgj h GLU 25 N 0.94 0.64 0.00 0.28 4.57 -1.42 -2.97 114.58 116.62 2kgj h GLU 25 Ca 0.21 -0.70 0.00 0.00 -1.18 0.00 0.00 59.36 57.69 2kgj h GLU 25 Cb 0.33 0.20 0.00 0.00 -0.16 0.00 0.00 28.75 29.12 2kgj h GLU 25 CO -0.00 1.29 0.00 1.47 -1.18 0.00 0.00 179.01 180.59 2kgj n LEU 26 N -3.83 0.58 0.06 1.64 -0.00 -0.52 -1.57 117.00 113.36 2kgj n LEU 26 Ca -0.10 0.62 0.02 0.00 -0.00 0.00 0.00 56.01 56.55 2kgj n LEU 26 Cb 0.88 -0.52 0.39 0.00 -0.00 0.00 0.00 43.42 44.17 2kgj n LEU 26 CO 0.55 -0.44 0.98 0.78 -0.00 0.00 0.00 177.39 179.26 2kgj h ASN 27 N 0.00 0.35 0.61 1.45 -0.26 -0.49 0.14 115.58 117.39 2kgj h ASN 27 Ca 0.00 -0.05 -0.12 0.00 -0.56 0.00 0.00 56.30 55.57 2kgj h ASN 27 Cb 0.41 -0.09 -0.02 0.00 -1.06 0.00 0.00 38.32 37.56 2kgj h ASN 27 CO 0.00 0.40 -0.58 0.11 -1.06 0.00 0.00 177.43 176.30 2kgj h LYS 28 N 0.37 0.00 -0.04 0.81 6.56 -1.36 -3.47 116.57 119.44 2kgj h LYS 28 Ca 0.09 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.67 2kgj h LYS 28 Cb 0.23 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 31.89 2kgj h LYS 28 CO 0.00 0.58 -0.01 0.41 -2.06 0.00 0.00 179.45 178.38 2kgj n GLY 29 N 0.18 0.36 0.05 3.86 0.00 0.04 -5.00 105.19 104.68 2kgj n GLY 29 Ca -0.01 -0.88 -0.03 0.00 0.00 0.00 0.00 46.02 45.09 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 -7.19 -0.02 0.00 -1.81 -3.48 103.07 90.58 2kgj h GLY 30 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 47.33 46.91 2kgj h GLY 30 CO 0.01 0.00 -0.75 -0.35 0.00 0.00 0.00 176.54 175.45 2kgj s ASP 31 N -5.01 1.73 -0.06 0.19 -1.08 -1.26 -4.99 116.67 106.19 2kgj s ASP 31 Ca -0.10 -0.24 -0.13 0.00 -0.52 0.00 0.00 52.55 51.56 2kgj s ASP 31 Cb 0.01 -0.23 -0.30 0.00 -1.46 0.00 0.00 42.92 40.94 2kgj s ASP 31 CO 0.14 -0.29 0.68 0.15 0.52 0.00 0.00 175.17 176.38 2kgj h PHE 32 N 8.41 0.67 -0.58 -5.34 3.57 -1.95 -3.34 116.94 118.38 2kgj h PHE 32 Ca -0.14 -0.49 0.10 0.00 3.53 0.00 0.00 57.97 60.96 2kgj h PHE 32 Cb 1.13 -0.03 -0.03 0.00 2.79 0.00 0.00 35.95 39.81 2kgj h PHE 32 CO 0.35 1.63 0.39 0.00 -2.23 0.00 0.00 178.31 178.45 2kgj h ALA 33 N 0.07 2.03 -0.35 2.41 0.00 -1.94 0.15 119.26 121.63 2kgj h ALA 33 Ca -0.32 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.53 2kgj h ALA 33 Cb 2.01 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 2kgj h ALA 33 CO 0.16 -0.16 0.02 0.00 0.00 0.00 0.00 179.25 179.28 2kgj h ALA 34 N 1.70 0.47 -0.62 0.00 0.00 -1.94 -1.57 119.26 117.31 2kgj h ALA 34 Ca 0.27 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 2kgj h ALA 34 Cb 0.54 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 2kgj h ALA 34 CO -0.07 0.21 0.25 -0.07 0.00 0.00 0.00 179.25 179.57 2kgj h LEU 35 N 0.43 0.81 -0.15 0.00 3.38 -1.20 -0.23 115.31 118.35 2kgj h LEU 35 Ca 0.10 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 2kgj h LEU 35 Cb 0.41 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 2kgj h LEU 35 CO 0.01 0.73 0.07 0.00 0.09 0.00 0.00 178.44 179.34 2kgj h ALA 36 N 1.40 0.19 0.08 1.53 0.00 -0.76 -2.12 119.26 119.58 2kgj h ALA 36 Ca 0.21 -0.08 -0.25 0.00 0.00 0.00 0.00 54.91 54.79 2kgj h ALA 36 Cb 0.16 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 2kgj h ALA 36 CO -0.02 -0.25 -1.12 0.87 0.00 0.00 0.00 179.25 178.73 2kgj h LYS 37 N 0.10 0.23 0.01 0.00 1.57 -0.93 -2.99 116.57 114.56 2kgj h LYS 37 Ca 0.05 -0.35 -0.00 0.00 -1.87 0.00 0.00 60.65 58.48 2kgj h LYS 37 Cb 0.13 0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.56 2kgj h LYS 37 CO -0.01 1.14 -0.00 0.93 -0.57 0.00 0.00 179.45 180.94 2kgj h GLU 38 N 0.08 -0.01 0.00 3.15 5.08 -1.08 -3.42 114.58 118.38 2kgj h GLU 38 Ca -0.10 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.11 2kgj h GLU 38 Cb 1.84 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.06 2kgj h GLU 38 CO 0.18 0.42 -1.99 1.17 -1.00 0.00 0.00 179.01 177.79 2kgj n LYS 39 N -4.71 0.66 -3.24 2.33 3.00 -0.80 -4.99 118.16 110.41 2kgj n LYS 39 Ca -0.04 -0.04 -0.31 0.00 -0.00 0.00 0.00 58.31 57.91 2kgj n LYS 39 Cb 0.21 -1.58 -0.04 0.00 0.00 0.00 0.00 35.03 33.61 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 -5.12 6.57 0.00 3.14 0.15 -1.13 -4.72 113.70 112.60 2kgj s SER 40 Ca -0.07 0.95 0.28 0.00 0.70 0.00 0.00 55.95 57.81 2kgj s SER 40 Cb 0.10 -2.24 1.55 0.00 -1.71 0.00 0.00 66.02 63.72 2kgj s SER 40 CO 0.86 -0.19 2.02 0.00 1.20 0.00 0.00 173.24 177.12 2kgj n ALA 41 N -0.63 2.65 0.29 5.45 0.00 0.01 -3.71 120.51 124.56 2kgj n ALA 41 Ca 0.01 -0.25 0.14 0.00 0.00 0.00 0.00 53.44 53.33 2kgj n ALA 41 Cb 0.53 -1.39 0.64 0.00 0.00 0.00 0.00 19.45 19.23 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 0.56 0.00 0.00 0.00 3.58 -1.81 -3.38 116.42 115.36 2kgj h ASP 42 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kgj h ASP 42 Cb 0.12 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.17 2kgj h ASP 42 CO 0.00 0.00 0.19 0.16 -2.88 0.00 0.00 179.24 176.71 2kgj h ILE 43 N 0.00 0.00 -0.82 2.25 -0.00 -1.77 0.63 117.51 117.80 2kgj h ILE 43 Ca 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 64.86 65.01 2kgj h ILE 43 Cb 0.20 0.49 -0.10 0.00 -0.00 0.00 0.00 36.82 37.42 2kgj h ILE 43 CO 0.00 0.00 0.39 0.40 -0.00 0.00 0.00 178.15 178.94 2kgj h ILE 44 N 0.00 0.69 0.00 0.16 2.04 -1.93 -3.21 117.51 115.26 2kgj h ILE 44 Ca 0.00 -0.19 -0.11 0.00 1.00 0.00 0.00 64.86 65.56 2kgj h ILE 44 Cb 0.38 0.09 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 2kgj h ILE 44 CO 0.00 0.10 -1.64 -1.20 0.00 0.00 0.00 178.15 175.41 2kgj n SER 45 N -4.92 2.35 -0.13 1.72 7.64 0.20 -4.67 113.62 115.81 2kgj n SER 45 Ca 0.16 0.00 0.27 0.00 1.01 0.00 0.00 58.87 60.32 2kgj n SER 45 Cb 0.44 1.10 0.72 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 0.76 2.72 -0.28 -0.43 0.00 -0.93 0.20 119.26 121.30 2kgj h ALA 46 Ca -0.16 -0.03 0.08 0.00 0.00 0.00 0.00 54.91 54.80 2kgj h ALA 46 Cb 1.16 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 2kgj h ALA 46 CO 0.01 -1.05 0.38 0.00 0.00 0.00 0.00 179.25 178.58 2kgj h ARG 47 N 0.00 0.00 -0.38 0.00 3.08 -1.83 0.49 114.38 115.74 2kgj h ARG 47 Ca 0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.44 2kgj h ARG 47 Cb 1.64 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.69 2kgj h ARG 47 CO -0.00 0.00 0.00 0.27 -1.07 0.00 0.00 179.97 179.17 2kgj n ASN 48 N -3.55 1.97 0.00 7.04 6.94 0.70 -4.84 115.26 123.52 2kgj n ASN 48 Ca 0.04 -2.03 0.00 0.00 -0.02 0.00 0.00 54.58 52.57 2kgj n ASN 48 Cb 0.51 -0.26 0.00 0.00 -2.36 0.00 0.00 39.78 37.68 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 1.01 0.89 2.37 4.83 0.00 0.17 -4.01 105.19 110.45 2kgj n GLY 49 Ca 0.12 -0.46 -0.19 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.03 -0.22 3.56 -0.02 0.00 -0.84 -4.53 105.19 101.11 2kgj n GLY 50 Ca 0.00 -0.10 -0.42 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 -2.21 6.42 0.45 1.61 2.15 -1.26 -0.76 116.67 123.08 2kgj s ASP 51 Ca 0.00 0.07 0.28 0.00 0.43 0.00 0.00 52.55 53.32 2kgj s ASP 51 Cb 0.00 -2.33 0.83 0.00 -0.30 0.00 0.00 42.92 41.11 2kgj s ASP 51 CO 0.00 -0.66 1.78 0.24 -0.17 0.00 0.00 175.17 176.36 2kgj h MET 52 N 8.57 0.00 0.00 4.34 2.86 -1.70 -3.49 114.93 125.50 2kgj h MET 52 Ca -0.26 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.38 2kgj h MET 52 Cb 1.10 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.76 2kgj h MET 52 CO 0.86 0.00 0.00 0.41 1.06 0.00 0.00 176.91 179.24 2kgj n GLY 53 N 0.63 0.09 3.30 8.32 0.00 -1.26 -4.86 105.19 111.41 2kgj n GLY 53 Ca 0.03 -1.80 -0.37 0.00 0.00 0.00 0.00 46.02 43.87 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 3.21 0.13 1.61 0.52 -1.26 -3.41 118.94 119.75 2kgj s TRP 54 Ca 0.00 -1.27 0.01 0.00 0.02 0.00 0.00 56.10 54.85 2kgj s TRP 54 Cb 0.00 -2.26 -0.04 0.00 -1.15 0.00 0.00 33.47 30.02 2kgj s TRP 54 CO 0.00 -0.68 0.29 -0.48 0.02 0.00 0.00 176.95 176.11 2kgj s LEU 55 N 1.43 4.32 0.06 2.99 0.05 -1.09 -4.93 118.68 121.50 2kgj s LEU 55 Ca -0.00 0.28 -0.18 0.00 0.05 0.00 0.00 54.13 54.28 2kgj s LEU 55 Cb -0.19 -3.01 -0.06 0.00 -2.05 0.00 0.00 46.19 40.88 2kgj s LEU 55 CO 0.02 0.06 0.52 -1.61 -0.55 0.00 0.00 176.35 174.80 2kgj s GLU 56 N -3.01 4.11 0.56 1.48 2.02 -1.26 -1.85 118.70 120.74 2kgj s GLU 56 Ca 0.36 0.63 -0.20 0.00 0.02 0.00 0.00 54.97 55.78 2kgj s GLU 56 Cb -0.12 -3.22 -0.05 0.00 0.10 0.00 0.00 34.13 30.85 2kgj s GLU 56 CO 0.28 0.65 1.18 0.34 0.02 0.00 0.00 175.26 177.72 2kgj s ASP 57 N -1.14 5.50 0.00 -0.19 2.15 0.12 -2.16 116.67 120.96 2kgj s ASP 57 Ca 0.28 2.31 0.00 0.00 0.43 0.00 0.00 52.55 55.56 2kgj s ASP 57 Cb -0.18 -2.59 0.00 0.00 -0.30 0.00 0.00 42.92 39.84 2kgj s ASP 57 CO 0.17 -1.37 0.00 0.00 -0.17 0.00 0.00 175.17 173.80 2kgj n ALA 58 N -1.35 0.00 0.18 3.66 0.00 -1.26 -4.75 120.51 116.99 2kgj n ALA 58 Ca 0.12 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.61 2kgj n ALA 58 Cb 0.50 -0.66 0.07 0.00 0.00 0.00 0.00 19.45 19.36 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 0.39 -3.12 0.00 -2.24 -0.92 -5.04 114.28 100.97 2kgj n THR 59 Ca 0.00 -0.70 -0.39 0.00 -2.27 0.00 0.00 64.05 60.69 2kgj n THR 59 Cb 0.18 0.92 -0.06 0.00 -2.10 0.00 0.00 70.33 69.28 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2kgj s ILE 60 N -0.87 4.77 0.36 2.28 1.01 -1.25 -4.95 121.20 122.55 2kgj s ILE 60 Ca 0.14 1.41 -0.28 0.00 0.00 0.00 0.00 60.65 61.92 2kgj s ILE 60 Cb 0.09 -4.01 -0.11 0.00 0.01 0.00 0.00 42.46 38.44 2kgj s ILE 60 CO 0.12 0.43 1.47 -2.84 0.00 0.00 0.00 174.94 174.13 2kgj s PRO 61 N -0.40 4.15 0.61 2.79 0.02 -1.26 -4.86 135.00 136.06 2kgj s PRO 61 Ca 0.33 2.52 0.33 0.00 0.02 0.00 0.00 61.00 64.20 2kgj s PRO 61 Cb -0.20 -2.99 1.90 0.00 0.02 0.00 0.00 34.50 33.24 2kgj s PRO 61 CO 0.20 -0.49 2.22 -0.44 -0.33 0.00 0.00 177.00 178.16 2kgj h ASP 62 N 3.26 0.00 -0.47 2.53 5.19 -1.98 -1.33 116.42 123.61 2kgj h ASP 62 Ca -0.50 0.00 0.08 0.00 -0.62 0.00 0.00 57.03 55.99 2kgj h ASP 62 Cb 1.24 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.68 2kgj h ASP 62 CO 0.66 0.00 0.10 -0.08 -3.12 0.00 0.00 179.24 176.80 2kgj h GLU 63 N 0.00 0.23 0.00 3.56 4.81 -1.98 0.60 114.58 121.79 2kgj h GLU 63 Ca 0.03 -0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 59.17 2kgj h GLU 63 Cb 0.19 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 2kgj h GLU 63 CO -0.00 0.15 -0.62 -0.07 -0.73 0.00 0.00 179.01 177.74 2kgj h LEU 64 N 0.23 0.00 -0.54 1.64 4.07 -1.62 -3.07 115.31 116.01 2kgj h LEU 64 Ca 0.23 0.00 -0.15 0.00 0.08 0.00 0.00 57.88 58.05 2kgj h LEU 64 Cb 0.30 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.03 2kgj h LEU 64 CO -0.30 0.32 -0.42 0.11 -1.08 0.00 0.00 178.44 177.07 2kgj h LYS 65 N 0.00 0.71 -0.00 1.13 1.79 -1.21 -2.74 116.57 116.25 2kgj h LYS 65 Ca -0.03 -0.38 0.00 0.00 -2.18 0.00 0.00 60.65 58.06 2kgj h LYS 65 Cb 1.27 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 2kgj h LYS 65 CO 0.04 1.00 -0.01 0.09 -1.08 0.00 0.00 179.45 179.49 2kgj n ASN 66 N -4.03 0.02 0.24 0.86 3.02 0.16 -3.69 115.26 111.84 2kgj n ASN 66 Ca -0.02 -0.22 0.17 0.00 -0.03 0.00 0.00 54.58 54.47 2kgj n ASN 66 Cb 0.54 -0.26 0.87 0.00 -0.61 0.00 0.00 39.78 40.32 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 3.48 1.68 0.00 5.41 0.00 -1.39 -3.45 119.26 124.99 2kgj h ALA 67 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kgj h ALA 67 Cb 0.27 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.07 2kgj h ALA 67 CO 0.00 -0.20 0.00 0.41 0.00 0.00 0.00 179.25 179.46 2kgj n GLY 68 N -1.36 0.41 3.38 0.00 0.00 -1.24 -4.86 105.19 101.51 2kgj n GLY 68 Ca 0.00 -1.04 -0.45 0.00 0.00 0.00 0.00 46.02 44.53 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 5.81 -0.26 0.99 1.43 -1.26 -4.79 118.68 120.60 2kgj s LEU 69 Ca 0.00 -2.03 -0.10 0.00 -1.03 0.00 0.00 54.13 50.97 2kgj s LEU 69 Cb 0.00 -2.29 -0.12 0.00 0.03 0.00 0.00 46.19 43.81 2kgj s LEU 69 CO 0.00 -0.91 -0.31 0.29 0.23 0.00 0.00 176.35 175.65 2kgj n LYS 70 N 5.54 0.57 -2.95 1.70 4.76 -1.26 -5.00 118.16 121.52 2kgj n LYS 70 Ca 0.07 0.22 -0.40 0.00 -2.87 0.00 0.00 58.31 55.32 2kgj n LYS 70 Cb 0.45 -1.44 -0.04 0.00 -1.84 0.00 0.00 35.03 32.16 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 -2.48 4.47 -0.11 1.97 0.41 -1.26 -4.98 118.70 116.72 2kgj s GLU 71 Ca -0.36 1.03 -0.29 0.00 -0.41 0.00 0.00 54.97 54.94 2kgj s GLU 71 Cb 0.13 -3.46 -0.05 0.00 -1.78 0.00 0.00 34.13 28.97 2kgj s GLU 71 CO 0.48 0.02 1.73 0.21 -0.49 0.00 0.00 175.26 177.21 2kgj s LYS 72 N 0.91 3.97 0.00 1.61 2.20 -1.26 -0.87 119.74 126.30 2kgj s LYS 72 Ca 0.41 2.07 0.00 0.00 -0.36 0.00 0.00 55.97 58.10 2kgj s LYS 72 Cb -0.19 -4.06 0.00 0.00 -1.51 0.00 0.00 37.83 32.08 2kgj s LYS 72 CO 0.21 -1.10 0.00 0.41 -0.36 0.00 0.00 175.35 174.51 2kgj n GLY 73 N 4.48 0.52 3.70 5.54 0.00 -0.98 -5.06 105.19 113.39 2kgj n GLY 73 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.87 4.27 0.36 1.61 0.74 -0.05 -4.86 119.66 120.86 2kgj s GLN 74 Ca 0.00 2.10 0.09 0.00 0.05 0.00 0.00 55.36 57.60 2kgj s GLN 74 Cb 0.00 -3.47 -0.06 0.00 1.10 0.00 0.00 33.01 30.58 2kgj s GLN 74 CO 0.00 -0.58 0.02 -0.51 -0.55 0.00 0.00 175.29 173.68 2kgj s LEU 75 N 2.06 2.97 -0.20 3.68 1.43 -1.26 -2.58 118.68 124.77 2kgj s LEU 75 Ca 0.67 -1.06 -0.01 0.00 -1.03 0.00 0.00 54.13 52.70 2kgj s LEU 75 Cb -0.35 -1.28 -0.01 0.00 0.03 0.00 0.00 46.19 44.57 2kgj s LEU 75 CO 0.29 -0.30 0.17 -0.24 0.23 0.00 0.00 176.35 176.50 2kgj n SER 76 N -0.98 -2.67 -4.33 2.29 2.88 -1.25 -5.02 113.62 104.55 2kgj n SER 76 Ca -0.04 -0.13 -0.43 0.00 -1.33 0.00 0.00 58.87 56.94 2kgj n SER 76 Cb 0.63 -1.36 -0.08 0.00 -0.75 0.00 0.00 64.21 62.65 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 -3.11 2.03 -0.37 0.46 0.00 -0.95 -4.98 107.32 100.39 2kgj s GLY 77 Ca 0.07 -2.23 -0.15 0.00 0.00 0.00 0.00 44.72 42.41 2kgj s GLY 77 CO 0.14 1.06 0.31 0.14 0.00 0.00 0.00 173.10 174.74 2kgj s VAL 78 N 1.55 5.23 -0.31 1.40 1.01 -1.26 -0.70 120.40 127.32 2kgj s VAL 78 Ca 0.04 -0.31 -0.11 0.00 0.00 0.00 0.00 61.98 61.60 2kgj s VAL 78 Cb -0.25 -3.84 -0.02 0.00 0.00 0.00 0.00 36.38 32.26 2kgj s VAL 78 CO 0.04 -0.17 0.18 -0.63 0.00 0.00 0.00 175.10 174.52 2kgj s ILE 79 N 1.83 4.93 -0.12 2.22 1.01 0.12 -4.93 121.20 126.26 2kgj s ILE 79 Ca 0.08 -0.20 -0.23 0.00 0.00 0.00 0.00 60.65 60.29 2kgj s ILE 79 Cb -0.18 -3.46 -0.03 0.00 0.01 0.00 0.00 42.46 38.80 2kgj s ILE 79 CO 0.11 0.11 0.71 -0.75 0.00 0.00 0.00 174.94 175.12 2kgj s LYS 80 N 1.68 4.35 0.13 2.79 2.20 -1.26 -0.37 119.74 129.26 2kgj s LYS 80 Ca 0.06 0.84 0.06 0.00 -0.36 0.00 0.00 55.97 56.57 2kgj s LYS 80 Cb -0.17 -3.50 -0.04 0.00 -1.51 0.00 0.00 37.83 32.61 2kgj s LYS 80 CO 0.08 -0.09 -0.14 -1.12 -0.36 0.00 0.00 175.35 173.72 2kgj s SER 81 N 0.96 2.08 0.56 1.43 0.01 0.05 -4.99 113.70 113.80 2kgj s SER 81 Ca 0.36 -0.84 0.24 0.00 1.31 0.00 0.00 55.95 57.02 2kgj s SER 81 Cb -0.17 -0.08 1.60 0.00 0.21 0.00 0.00 66.02 67.59 2kgj s SER 81 CO 0.15 -0.14 2.21 0.28 0.41 0.00 0.00 173.24 176.14 2kgj h SER 82 N 3.41 0.00 1.14 2.44 0.02 -2.04 -1.35 113.55 117.18 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 1.20 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.74 2kgj h SER 82 CO 0.52 0.00 -0.64 1.62 -1.14 0.00 0.00 176.83 177.18 2kgj h VAL 83 N 0.00 0.00 0.00 2.27 3.04 -2.00 -3.50 116.25 116.06 2kgj h VAL 83 Ca 0.01 -0.78 0.00 0.00 -1.01 0.00 0.00 66.70 64.91 2kgj h VAL 83 Cb 0.03 1.42 0.00 0.00 -2.01 0.00 0.00 31.29 30.73 2kgj h VAL 83 CO -0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.57 177.17 2kgj n GLY 84 N 1.23 -1.43 3.54 3.17 0.00 -0.51 -5.00 105.19 106.20 2kgj n GLY 84 Ca 0.02 -1.28 -0.33 0.00 0.00 0.00 0.00 46.02 44.43 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 -2.82 2.83 -0.09 1.61 0.40 -0.98 -0.77 117.98 118.15 2kgj s PHE 85 Ca 0.00 -0.06 0.01 0.00 -0.60 0.00 0.00 56.93 56.28 2kgj s PHE 85 Cb 0.00 -1.66 -0.02 0.00 0.51 0.00 0.00 43.02 41.85 2kgj s PHE 85 CO 0.00 0.28 -0.12 -1.17 0.70 0.00 0.00 175.22 174.91 2kgj s LEU 86 N -0.87 2.83 -0.17 -0.37 2.96 0.50 0.37 118.68 123.92 2kgj s LEU 86 Ca 0.13 -0.21 -0.06 0.00 -0.22 0.00 0.00 54.13 53.76 2kgj s LEU 86 Cb -0.11 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 2kgj s LEU 86 CO 0.02 0.27 0.04 -0.63 -1.32 0.00 0.00 176.35 174.73 2kgj s ILE 87 N -0.29 4.63 -0.01 6.68 -1.09 0.12 0.15 121.20 131.39 2kgj s ILE 87 Ca 0.03 -0.09 0.06 0.00 -2.23 0.00 0.00 60.65 58.41 2kgj s ILE 87 Cb -0.13 -3.07 -0.02 0.00 -1.58 0.00 0.00 42.46 37.67 2kgj s ILE 87 CO 0.03 0.48 -0.19 0.54 -1.23 0.00 0.00 174.94 174.56 2kgj s VAL 88 N 0.27 1.53 0.06 2.92 0.11 0.12 -0.91 120.40 124.49 2kgj s VAL 88 Ca 0.02 -0.88 -0.03 0.00 -2.93 0.00 0.00 61.98 58.16 2kgj s VAL 88 Cb -0.13 -1.28 -0.03 0.00 -1.53 0.00 0.00 36.38 33.41 2kgj s VAL 88 CO 0.01 0.39 0.04 0.00 -3.33 0.00 0.00 175.10 172.21 2kgj s ARG 89 N -0.56 0.64 -0.43 1.54 1.70 0.34 -2.25 118.95 119.94 2kgj s ARG 89 Ca 0.07 -1.06 -0.15 0.00 -0.47 0.00 0.00 55.73 54.12 2kgj s ARG 89 Cb -0.08 0.24 0.03 0.00 -0.57 0.00 0.00 34.95 34.57 2kgj s ARG 89 CO -0.00 -0.15 0.32 -0.51 -1.08 0.00 0.00 175.30 173.88 2kgj s LEU 90 N -2.71 5.23 -0.13 -1.89 1.43 -1.07 -1.64 118.68 117.90 2kgj s LEU 90 Ca 0.04 -1.00 -0.17 0.00 -1.03 0.00 0.00 54.13 51.97 2kgj s LEU 90 Cb 0.05 -2.17 -0.15 0.00 0.03 0.00 0.00 46.19 43.95 2kgj s LEU 90 CO -0.09 -0.50 0.41 -0.78 0.23 0.00 0.00 176.35 175.62 2kgj h ASP 91 N 8.66 0.00 -5.01 2.29 3.58 -1.54 -2.60 116.42 121.81 2kgj h ASP 91 Ca -0.27 -0.56 -0.07 0.00 0.42 0.00 0.00 57.03 56.55 2kgj h ASP 91 Cb 1.12 0.00 -0.17 0.00 1.72 0.00 0.00 39.33 41.99 2kgj h ASP 91 CO 0.77 0.84 0.02 -0.62 -2.88 0.00 0.00 179.24 177.36 2kgj s ASP 92 N -6.00 -0.44 -0.05 2.28 -1.08 -1.20 -4.64 116.67 105.54 2kgj s ASP 92 Ca -0.13 0.27 0.01 0.00 -0.52 0.00 0.00 52.55 52.19 2kgj s ASP 92 Cb -0.01 0.47 0.02 0.00 -1.46 0.00 0.00 42.92 41.94 2kgj s ASP 92 CO 0.41 -0.65 -0.06 -0.63 0.52 0.00 0.00 175.17 174.76 2kgj s ILE 93 N -2.00 0.67 -0.05 4.11 1.09 -1.26 -0.11 121.20 123.63 2kgj s ILE 93 Ca -0.08 -0.18 0.01 0.00 -1.10 0.00 0.00 60.65 59.31 2kgj s ILE 93 Cb -0.01 -0.68 0.02 0.00 -1.06 0.00 0.00 42.46 40.73 2kgj s ILE 93 CO 0.02 0.26 -0.07 0.00 -0.10 0.00 0.00 174.94 175.05 2kgj s GLN 94 N 1.00 1.16 -0.19 2.79 -2.07 -0.30 -5.02 119.66 117.03 2kgj s GLN 94 Ca -0.10 -0.22 -0.03 0.00 -1.82 0.00 0.00 55.36 53.20 2kgj s GLN 94 Cb -0.14 -1.07 -0.01 0.00 -1.09 0.00 0.00 33.01 30.70 2kgj s GLN 94 CO -0.00 -0.05 2.67 0.00 -1.32 0.00 0.00 175.29 176.59 2kgj n ALA 95 N 4.01 5.58 -0.84 2.60 0.00 -1.26 -0.84 120.51 129.76 2kgj n ALA 95 Ca -0.23 -1.70 0.00 0.00 0.00 0.00 0.00 53.44 51.50 2kgj n ALA 95 Cb 0.51 -1.76 0.00 0.00 0.00 0.00 0.00 19.45 18.20 2kgj n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kgj n ALA 96 N 1.35 0.00 -1.72 0.00 0.00 -1.26 -4.83 120.51 114.05 2kgj n ALA 96 Ca 0.32 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.76 2kgj n ALA 96 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.10 2kgj n ALA 96 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2kgj n HIS 97 N -0.38 0.00 0.00 0.00 8.25 -1.26 -4.27 115.22 117.56 2kgj n HIS 97 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2kgj n HIS 97 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 2kgj n HIS 97 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kgj n HIS 98 N 0.00 0.00 -0.38 4.41 -0.00 -1.26 -1.09 115.22 116.90 2kgj n HIS 98 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2kgj n HIS 98 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 29.99 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 0.00 0.00 -2.69 1.57 -0.00 -1.26 -5.12 115.22 107.71 2kgj n HIS 99 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.72 57.38 2kgj n HIS 99 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 29.99 29.94 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 0.00 3.21 -0.77 1.57 4.02 -0.25 -4.95 115.29 118.13 2kgj s HIS 100 Ca 0.00 1.61 -0.26 0.00 1.02 0.00 0.00 55.06 57.43 2kgj s HIS 100 Cb 0.00 -2.96 0.01 0.00 -1.02 0.00 0.00 32.58 28.61 2kgj s HIS 100 CO 0.00 -0.40 1.56 -1.01 1.02 0.00 0.00 174.74 175.90 2kgj s HIS 101 N -2.03 2.09 -2.00 1.40 0.09 -1.26 -4.68 115.29 108.90 2kgj s HIS 101 Ca 0.63 0.14 0.23 0.00 -0.00 0.00 0.00 55.06 56.06 2kgj s HIS 101 Cb -0.13 -4.42 1.38 0.00 -0.00 0.00 0.00 32.58 29.41 2kgj s HIS 101 CO 0.17 -2.08 1.75 -2.39 -0.00 0.00 0.00 174.74 172.19