#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 2.40 0.22 1.09 1.11 -1.26 -5.12 119.66 118.10 2kgj s GLN 2 Ca 0.00 -0.77 -0.23 0.00 0.01 0.00 0.00 55.36 54.37 2kgj s GLN 2 Cb 0.00 -2.34 -0.08 0.00 -1.01 0.00 0.00 33.01 29.57 2kgj s GLN 2 CO 0.00 0.60 0.79 -1.25 0.01 0.00 0.00 175.29 175.44 2kgj s PRO 3 N -0.99 4.45 0.74 2.91 0.05 -1.26 -4.78 135.00 136.11 2kgj s PRO 3 Ca 0.13 1.08 -0.11 0.00 0.05 0.00 0.00 61.00 62.14 2kgj s PRO 3 Cb -0.11 -3.03 0.04 0.00 0.05 0.00 0.00 34.50 31.45 2kgj s PRO 3 CO 0.03 0.45 1.09 1.14 0.05 0.00 0.00 177.00 179.76 2kgj s GLN 4 N -1.63 2.48 -0.02 4.56 -2.07 -1.26 -4.51 119.66 117.21 2kgj s GLN 4 Ca 0.41 1.18 0.07 0.00 -1.82 0.00 0.00 55.36 55.20 2kgj s GLN 4 Cb -0.20 -1.92 -0.02 0.00 -1.09 0.00 0.00 33.01 29.78 2kgj s GLN 4 CO 0.24 -1.47 -0.24 -0.98 -1.32 0.00 0.00 175.29 171.52 2kgj s ARG 5 N -4.75 2.01 -0.00 9.60 1.70 0.50 0.92 118.95 128.92 2kgj s ARG 5 Ca 0.62 -0.85 0.06 0.00 -0.47 0.00 0.00 55.73 55.08 2kgj s ARG 5 Cb -0.17 -1.90 -0.02 0.00 -0.57 0.00 0.00 34.95 32.29 2kgj s ARG 5 CO 0.53 0.49 -0.18 0.99 -1.08 0.00 0.00 175.30 176.04 2kgj s THR 6 N -0.49 1.44 -0.26 4.99 2.01 0.72 -0.54 115.64 123.51 2kgj s THR 6 Ca 0.07 -0.85 -0.10 0.00 0.31 0.00 0.00 61.69 61.12 2kgj s THR 6 Cb -0.10 -1.22 -0.05 0.00 0.01 0.00 0.00 72.50 71.15 2kgj s THR 6 CO -0.00 0.35 0.15 -0.60 -0.69 0.00 0.00 174.62 173.83 2kgj s ARG 7 N -0.59 3.91 -0.12 4.92 3.52 -0.90 -1.12 118.95 128.57 2kgj s ARG 7 Ca 0.07 -0.34 0.01 0.00 -0.13 0.00 0.00 55.73 55.33 2kgj s ARG 7 Cb -0.07 -3.55 -0.01 0.00 -1.56 0.00 0.00 34.95 29.76 2kgj s ARG 7 CO -0.00 -0.12 -0.16 0.71 -0.81 0.00 0.00 175.30 174.92 2kgj s TYR 8 N 1.53 2.74 -0.09 5.12 2.02 -1.10 -1.97 117.35 125.61 2kgj s TYR 8 Ca 0.07 -0.71 0.01 0.00 -0.37 0.00 0.00 57.07 56.07 2kgj s TYR 8 Cb -0.15 -1.80 -0.02 0.00 -0.40 0.00 0.00 41.96 39.59 2kgj s TYR 8 CO 0.08 -0.23 -0.10 -1.12 -1.57 0.00 0.00 175.55 172.60 2kgj s SER 9 N 0.27 4.32 -0.00 2.29 0.01 0.22 -0.10 113.70 120.70 2kgj s SER 9 Ca -0.11 -0.16 -0.03 0.00 1.31 0.00 0.00 55.95 56.95 2kgj s SER 9 Cb -0.16 -1.25 -0.00 0.00 0.21 0.00 0.00 66.02 64.82 2kgj s SER 9 CO 0.06 0.29 0.06 0.27 0.41 0.00 0.00 173.24 174.33 2kgj s ILE 10 N -0.36 0.06 0.00 1.44 -5.25 0.70 0.54 121.20 118.34 2kgj s ILE 10 Ca 0.04 -0.49 -0.01 0.00 -0.99 0.00 0.00 60.65 59.21 2kgj s ILE 10 Cb -0.12 -0.26 -0.00 0.00 2.95 0.00 0.00 42.46 45.02 2kgj s ILE 10 CO 0.02 -0.27 0.00 0.27 -1.79 0.00 0.00 174.94 173.18 2kgj s ILE 11 N -0.86 0.03 -0.21 8.37 -4.36 -0.43 -4.61 121.20 119.14 2kgj s ILE 11 Ca -0.09 -0.27 -0.10 0.00 -0.26 0.00 0.00 60.65 59.92 2kgj s ILE 11 Cb -0.06 -0.10 -0.05 0.00 1.25 0.00 0.00 42.46 43.50 2kgj s ILE 11 CO 0.00 -0.15 0.15 -1.58 0.24 0.00 0.00 174.94 173.61 2kgj s GLN 12 N -0.44 4.16 0.14 0.37 0.74 -1.26 -0.10 119.66 123.26 2kgj s GLN 12 Ca -0.05 -0.21 0.04 0.00 0.05 0.00 0.00 55.36 55.19 2kgj s GLN 12 Cb -0.03 -3.46 -0.04 0.00 1.10 0.00 0.00 33.01 30.58 2kgj s GLN 12 CO -0.00 0.21 0.17 0.95 -0.55 0.00 0.00 175.29 176.08 2kgj s THR 13 N 0.61 4.79 0.16 -0.34 -4.23 0.50 -0.15 115.64 116.97 2kgj s THR 13 Ca 0.08 -0.88 0.04 0.00 -1.18 0.00 0.00 61.69 59.76 2kgj s THR 13 Cb -0.12 -3.42 -0.16 0.00 1.34 0.00 0.00 72.50 70.14 2kgj s THR 13 CO 0.01 -0.05 1.36 0.11 -0.54 0.00 0.00 174.62 175.50 2kgj h LYS 14 N 2.52 0.13 -3.65 3.99 1.79 -1.86 -3.20 116.57 116.30 2kgj h LYS 14 Ca -0.48 -0.16 -0.07 0.00 -2.18 0.00 0.00 60.65 57.77 2kgj h LYS 14 Cb 1.19 0.05 -0.11 0.00 -1.58 0.00 0.00 32.23 31.78 2kgj h LYS 14 CO 0.66 0.95 -0.16 0.99 -1.08 0.00 0.00 179.45 180.81 2kgj s THR 15 N -3.08 0.04 0.39 -0.16 2.01 -1.26 -4.84 115.64 108.73 2kgj s THR 15 Ca -0.02 -1.20 0.09 0.00 0.31 0.00 0.00 61.69 60.87 2kgj s THR 15 Cb 0.10 -1.85 0.31 0.00 0.01 0.00 0.00 72.50 71.07 2kgj s THR 15 CO 0.82 -0.17 1.97 -0.08 -0.69 0.00 0.00 174.62 176.47 2kgj h GLU 16 N 2.36 0.59 -0.70 4.92 4.81 -1.95 -0.44 114.58 124.17 2kgj h GLU 16 Ca -0.29 -0.04 0.01 0.00 -0.13 0.00 0.00 59.36 58.91 2kgj h GLU 16 Cb 1.24 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 30.46 2kgj h GLU 16 CO 0.42 0.39 0.47 0.22 -0.73 0.00 0.00 179.01 179.78 2kgj h ASP 17 N 0.61 0.81 -0.23 1.04 3.58 -1.99 -0.30 116.42 119.93 2kgj h ASP 17 Ca 0.30 -0.02 -0.08 0.00 0.42 0.00 0.00 57.03 57.65 2kgj h ASP 17 Cb 0.38 -0.20 -0.02 0.00 1.72 0.00 0.00 39.33 41.21 2kgj h ASP 17 CO -0.10 0.58 -0.12 -0.33 -2.88 0.00 0.00 179.24 176.39 2kgj h GLU 18 N 0.95 0.63 -0.14 0.28 4.39 -1.48 -1.77 114.58 117.44 2kgj h GLU 18 Ca 0.26 -0.20 -0.03 0.00 0.34 0.00 0.00 59.36 59.73 2kgj h GLU 18 Cb -0.11 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 28.48 2kgj h GLU 18 CO -0.06 0.74 -0.05 0.00 -1.16 0.00 0.00 179.01 178.48 2kgj h ALA 19 N 1.29 0.19 -0.67 3.43 0.00 -0.87 -1.78 119.26 120.84 2kgj h ALA 19 Ca 0.10 -0.25 0.07 0.00 0.00 0.00 0.00 54.91 54.84 2kgj h ALA 19 Cb 0.55 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 2kgj h ALA 19 CO 0.03 -0.04 0.35 0.87 0.00 0.00 0.00 179.25 180.47 2kgj h LYS 20 N -0.05 0.62 -0.17 0.00 6.56 -0.93 0.38 116.57 122.97 2kgj h LYS 20 Ca 0.03 -0.04 -0.09 0.00 -1.06 0.00 0.00 60.65 59.50 2kgj h LYS 20 Cb 0.49 -0.14 -0.01 0.00 -0.57 0.00 0.00 32.23 32.00 2kgj h LYS 20 CO 0.02 0.41 -0.29 0.00 -2.06 0.00 0.00 179.45 177.53 2kgj h ALA 21 N 1.38 1.20 0.01 3.86 0.00 -1.28 -0.85 119.26 123.58 2kgj h ALA 21 Ca 0.31 -0.34 -0.27 0.00 0.00 0.00 0.00 54.91 54.62 2kgj h ALA 21 Cb 0.25 -0.10 0.02 0.00 0.00 0.00 0.00 17.79 17.97 2kgj h ALA 21 CO -0.22 0.52 -1.06 0.28 0.00 0.00 0.00 179.25 178.78 2kgj h VAL 22 N 0.29 1.28 0.00 0.00 2.07 -0.37 -3.20 116.25 116.33 2kgj h VAL 22 Ca 0.04 -2.28 -0.10 0.00 0.82 0.00 0.00 66.70 65.19 2kgj h VAL 22 Cb 0.66 2.41 -0.01 0.00 -1.52 0.00 0.00 31.29 32.83 2kgj h VAL 22 CO 0.05 0.70 -0.46 0.17 0.02 0.00 0.00 177.57 178.06 2kgj h LEU 23 N 0.38 0.00 -0.89 2.57 8.10 -0.14 -2.62 115.31 122.70 2kgj h LEU 23 Ca -0.13 0.00 0.02 0.00 0.11 0.00 0.00 57.88 57.88 2kgj h LEU 23 Cb 1.72 0.00 -0.05 0.00 -0.44 0.00 0.00 40.66 41.89 2kgj h LEU 23 CO 0.21 0.46 0.58 -0.78 -4.11 0.00 0.00 178.44 174.79 2kgj h ASP 24 N 0.00 0.98 -0.01 0.17 3.58 -1.15 0.13 116.42 120.13 2kgj h ASP 24 Ca -0.00 -0.01 -0.05 0.00 0.42 0.00 0.00 57.03 57.38 2kgj h ASP 24 Cb 0.98 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 41.80 2kgj h ASP 24 CO 0.06 0.69 -0.21 -0.08 -2.88 0.00 0.00 179.24 176.82 2kgj h GLU 25 N 1.15 0.16 0.00 0.28 4.22 -1.55 -3.16 114.58 115.67 2kgj h GLU 25 Ca 0.34 -0.16 0.00 0.00 0.08 0.00 0.00 59.36 59.63 2kgj h GLU 25 Cb -0.05 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2kgj h GLU 25 CO -0.10 0.88 0.00 1.47 -2.18 0.00 0.00 179.01 179.08 2kgj n LEU 26 N -4.54 0.63 0.22 1.64 -0.00 -1.00 -0.23 117.00 113.71 2kgj n LEU 26 Ca -0.09 0.68 0.09 0.00 -0.00 0.00 0.00 56.01 56.68 2kgj n LEU 26 Cb 0.48 -0.62 0.44 0.00 -0.00 0.00 0.00 43.42 43.72 2kgj n LEU 26 CO 0.38 -0.63 0.78 0.78 -0.00 0.00 0.00 177.39 178.70 2kgj h ASN 27 N 0.00 0.00 0.55 1.45 2.35 -0.69 -1.98 115.58 117.25 2kgj h ASN 27 Ca 0.00 0.00 -0.29 0.00 -0.55 0.00 0.00 56.30 55.46 2kgj h ASN 27 Cb 0.29 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.63 2kgj h ASN 27 CO 0.00 0.26 -1.54 0.11 -1.65 0.00 0.00 177.43 174.62 2kgj h LYS 28 N 0.00 0.10 -0.91 0.81 6.56 -0.65 -3.49 116.57 118.99 2kgj h LYS 28 Ca -0.00 -0.18 -0.02 0.00 -1.06 0.00 0.00 60.65 59.39 2kgj h LYS 28 Cb 0.75 0.07 0.01 0.00 -0.57 0.00 0.00 32.23 32.48 2kgj h LYS 28 CO 0.03 0.86 -0.04 0.41 -2.06 0.00 0.00 179.45 178.66 2kgj n GLY 29 N 1.59 0.69 0.04 3.86 0.00 0.26 -5.01 105.19 106.62 2kgj n GLY 29 Ca -0.15 -0.70 -0.00 0.00 0.00 0.00 0.00 46.02 45.17 2kgj n GLY 29 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2kgj h GLY 30 N -0.10 0.00 -7.16 -0.02 0.00 -1.85 -3.46 103.07 90.47 2kgj h GLY 30 Ca -0.03 0.00 -0.43 0.00 0.00 0.00 0.00 47.33 46.87 2kgj h GLY 30 CO 0.03 0.00 -0.75 -0.35 0.00 0.00 0.00 176.54 175.47 2kgj s ASP 31 N -5.00 1.88 -0.03 0.19 -1.08 -1.26 -5.00 116.67 106.38 2kgj s ASP 31 Ca -0.01 -0.33 -0.05 0.00 -0.52 0.00 0.00 52.55 51.63 2kgj s ASP 31 Cb 0.00 -0.24 -0.28 0.00 -1.46 0.00 0.00 42.92 40.94 2kgj s ASP 31 CO 0.02 -0.30 0.73 0.15 0.52 0.00 0.00 175.17 176.30 2kgj h PHE 32 N 8.41 0.53 -0.42 -5.34 3.04 -1.94 -3.32 116.94 117.90 2kgj h PHE 32 Ca -0.14 -0.39 0.05 0.00 3.98 0.00 0.00 57.97 61.47 2kgj h PHE 32 Cb 1.13 -0.02 -0.02 0.00 2.56 0.00 0.00 35.95 39.60 2kgj h PHE 32 CO 0.30 1.51 0.28 0.00 -2.02 0.00 0.00 178.31 178.38 2kgj h ALA 33 N 0.35 1.91 -0.43 2.41 0.00 -1.95 -0.42 119.26 121.13 2kgj h ALA 33 Ca -0.30 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.49 2kgj h ALA 33 Cb 2.05 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.73 2kgj h ALA 33 CO 0.16 0.03 -0.13 0.00 0.00 0.00 0.00 179.25 179.31 2kgj h ALA 34 N 1.77 0.59 -0.58 0.00 0.00 -1.91 -1.49 119.26 117.64 2kgj h ALA 34 Ca 0.18 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.75 2kgj h ALA 34 Cb 0.22 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 2kgj h ALA 34 CO -0.04 0.50 0.38 -0.07 0.00 0.00 0.00 179.25 180.01 2kgj h LEU 35 N 0.67 0.66 -0.19 0.00 3.38 -1.24 -1.85 115.31 116.75 2kgj h LEU 35 Ca 0.11 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 2kgj h LEU 35 Cb 0.67 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 2kgj h LEU 35 CO 0.05 0.49 0.11 0.00 0.09 0.00 0.00 178.44 179.18 2kgj h ALA 36 N 1.20 0.24 -0.11 1.53 0.00 -0.97 -3.18 119.26 117.97 2kgj h ALA 36 Ca 0.21 -0.04 -0.17 0.00 0.00 0.00 0.00 54.91 54.91 2kgj h ALA 36 Cb -0.08 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.64 2kgj h ALA 36 CO -0.04 -0.24 -0.59 0.87 0.00 0.00 0.00 179.25 179.24 2kgj h LYS 37 N 0.22 0.60 0.02 0.00 1.57 -1.06 -3.27 116.57 114.65 2kgj h LYS 37 Ca 0.07 -0.49 -0.00 0.00 -1.87 0.00 0.00 60.65 58.35 2kgj h LYS 37 Cb 0.04 0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.45 2kgj h LYS 37 CO -0.01 1.12 -0.01 0.93 -0.57 0.00 0.00 179.45 180.91 2kgj h GLU 38 N 0.24 -0.03 0.00 3.15 5.08 -1.41 -3.42 114.58 118.20 2kgj h GLU 38 Ca -0.04 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.14 2kgj h GLU 38 Cb 1.23 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.46 2kgj h GLU 38 CO 0.12 0.19 -2.12 1.17 -1.00 0.00 0.00 179.01 177.37 2kgj n LYS 39 N -4.76 0.78 -2.58 2.33 4.81 -1.20 -4.98 118.16 112.55 2kgj n LYS 39 Ca -0.02 -0.09 -0.36 0.00 -0.87 0.00 0.00 58.31 56.96 2kgj n LYS 39 Cb 0.11 -1.48 -0.04 0.00 0.02 0.00 0.00 35.03 33.63 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 -4.86 6.75 0.00 3.14 0.01 -1.23 -4.78 113.70 112.73 2kgj s SER 40 Ca -0.08 1.98 0.24 0.00 1.31 0.00 0.00 55.95 59.40 2kgj s SER 40 Cb 0.09 -2.58 1.42 0.00 0.21 0.00 0.00 66.02 65.16 2kgj s SER 40 CO 0.81 -0.50 1.91 0.00 0.41 0.00 0.00 173.24 175.88 2kgj n ALA 41 N -0.20 2.64 0.22 1.44 0.00 0.79 -3.60 120.51 121.80 2kgj n ALA 41 Ca 0.06 -0.15 0.14 0.00 0.00 0.00 0.00 53.44 53.49 2kgj n ALA 41 Cb 0.50 -1.39 0.77 0.00 0.00 0.00 0.00 19.45 19.34 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 -3.38 116.42 114.82 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 0.15 0.16 -2.88 0.00 0.00 179.24 176.67 2kgj h ILE 43 N 0.00 0.00 -0.87 2.25 -0.00 -1.77 0.39 117.51 117.51 2kgj h ILE 43 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 64.86 64.99 2kgj h ILE 43 Cb 0.01 0.49 -0.09 0.00 -0.00 0.00 0.00 36.82 37.24 2kgj h ILE 43 CO 0.00 0.00 0.48 0.40 -0.00 0.00 0.00 178.15 179.03 2kgj h ILE 44 N 0.00 0.81 0.00 0.16 5.03 -1.93 -3.13 117.51 118.45 2kgj h ILE 44 Ca 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 64.86 64.49 2kgj h ILE 44 Cb 0.31 0.01 0.00 0.00 -3.03 0.00 0.00 36.82 34.11 2kgj h ILE 44 CO 0.00 0.13 -1.16 -1.20 -0.68 0.00 0.00 178.15 175.24 2kgj n SER 45 N -4.79 1.86 -0.07 1.72 7.64 0.13 -4.63 113.62 115.47 2kgj n SER 45 Ca 0.17 -0.25 0.25 0.00 1.01 0.00 0.00 58.87 60.05 2kgj n SER 45 Cb 0.38 1.33 0.72 0.00 -1.01 0.00 0.00 64.21 65.63 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 1.15 2.56 -0.42 -0.43 0.00 -1.20 0.14 119.26 121.05 2kgj h ALA 46 Ca 0.00 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.01 2kgj h ALA 46 Cb 0.41 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 2kgj h ALA 46 CO 0.00 -0.94 0.41 0.00 0.00 0.00 0.00 179.25 178.72 2kgj h ARG 47 N 0.00 0.00 -0.40 0.00 3.08 -1.82 0.52 114.38 115.77 2kgj h ARG 47 Ca 0.33 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.38 2kgj h ARG 47 Cb 1.49 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.54 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 -3.85 2.06 0.00 7.04 0.23 0.04 -4.84 115.26 115.92 2kgj n ASN 48 Ca 0.08 -2.03 0.00 0.00 -0.53 0.00 0.00 54.58 52.09 2kgj n ASN 48 Cb 0.60 -0.27 0.00 0.00 -2.08 0.00 0.00 39.78 38.03 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 1.03 0.97 2.85 4.83 0.00 0.18 -4.33 105.19 110.72 2kgj n GLY 49 Ca 0.12 -0.43 -0.15 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.85 -0.03 3.28 -0.02 0.00 -0.93 -4.20 105.19 101.44 2kgj n GLY 50 Ca 0.00 -0.07 -0.32 0.00 0.00 0.00 0.00 46.02 45.63 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 -3.24 3.22 0.38 1.61 2.15 -1.26 -0.21 116.67 119.31 2kgj s ASP 51 Ca 0.37 -0.49 0.23 0.00 0.43 0.00 0.00 52.55 53.08 2kgj s ASP 51 Cb -0.16 -1.07 0.27 0.00 -0.30 0.00 0.00 42.92 41.66 2kgj s ASP 51 CO 0.48 0.22 1.49 0.24 -0.17 0.00 0.00 175.17 177.42 2kgj h MET 52 N 6.26 0.00 0.00 4.34 2.86 -0.87 -3.48 114.93 124.04 2kgj h MET 52 Ca -0.28 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.36 2kgj h MET 52 Cb 1.20 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.86 2kgj h MET 52 CO 0.48 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.86 2kgj n GLY 53 N 1.12 -1.43 3.51 8.32 0.00 -1.24 -4.89 105.19 110.59 2kgj n GLY 53 Ca 0.03 -2.07 -0.42 0.00 0.00 0.00 0.00 46.02 43.56 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 3.15 0.21 1.61 0.52 -1.26 -2.73 118.94 120.44 2kgj s TRP 54 Ca 0.00 -0.15 0.07 0.00 0.02 0.00 0.00 56.10 56.04 2kgj s TRP 54 Cb 0.00 -2.97 -0.04 0.00 -1.15 0.00 0.00 33.47 29.31 2kgj s TRP 54 CO 0.00 -0.67 0.08 -0.48 0.02 0.00 0.00 176.95 175.90 2kgj s LEU 55 N 2.32 3.54 0.30 2.99 0.05 -0.28 -4.90 118.68 122.70 2kgj s LEU 55 Ca 0.16 -0.34 -0.24 0.00 0.05 0.00 0.00 54.13 53.76 2kgj s LEU 55 Cb -0.16 -2.13 -0.09 0.00 -2.05 0.00 0.00 46.19 41.76 2kgj s LEU 55 CO 0.14 0.04 0.88 -1.61 -0.55 0.00 0.00 176.35 175.25 2kgj s GLU 56 N -3.32 4.45 0.28 1.48 8.01 -1.26 -0.20 118.70 128.14 2kgj s GLU 56 Ca 0.30 1.17 -0.30 0.00 0.01 0.00 0.00 54.97 56.16 2kgj s GLU 56 Cb -0.09 -2.77 -0.10 0.00 -4.31 0.00 0.00 34.13 26.86 2kgj s GLU 56 CO 0.22 0.29 1.43 0.34 0.01 0.00 0.00 175.26 177.54 2kgj s ASP 57 N -1.68 6.63 0.00 -0.19 2.15 0.26 -2.05 116.67 121.79 2kgj s ASP 57 Ca 0.49 2.72 0.00 0.00 0.43 0.00 0.00 52.55 56.19 2kgj s ASP 57 Cb -0.17 -2.63 0.00 0.00 -0.30 0.00 0.00 42.92 39.81 2kgj s ASP 57 CO 0.22 -0.70 0.00 0.00 -0.17 0.00 0.00 175.17 174.52 2kgj n ALA 58 N 1.84 0.00 0.07 3.66 0.00 -1.26 -4.73 120.51 120.09 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 0.40 -0.70 0.10 0.00 0.00 0.00 0.00 19.45 19.26 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 -2.40 0.61 -2.24 0.00 -2.24 -0.87 -5.04 114.28 102.09 2kgj n THR 59 Ca 0.00 -0.80 -0.40 0.00 -2.27 0.00 0.00 64.05 60.58 2kgj n THR 59 Cb 0.20 0.78 -0.03 0.00 -2.10 0.00 0.00 70.33 69.19 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2kgj s ILE 60 N -0.95 3.00 0.44 2.28 1.01 -1.21 -4.88 121.20 120.90 2kgj s ILE 60 Ca 0.18 0.96 -0.26 0.00 0.00 0.00 0.00 60.65 61.53 2kgj s ILE 60 Cb 0.10 -3.59 -0.09 0.00 0.01 0.00 0.00 42.46 38.89 2kgj s ILE 60 CO 0.14 0.20 1.42 -2.84 0.00 0.00 0.00 174.94 173.86 2kgj s PRO 61 N -1.84 3.76 0.53 2.79 0.02 -1.26 -4.79 135.00 134.22 2kgj s PRO 61 Ca 0.50 2.42 0.25 0.00 0.02 0.00 0.00 61.00 64.18 2kgj s PRO 61 Cb -0.36 -2.70 1.39 0.00 0.02 0.00 0.00 34.50 32.85 2kgj s PRO 61 CO 0.47 -0.76 2.01 -0.44 -0.33 0.00 0.00 177.00 177.95 2kgj h ASP 62 N 2.44 0.00 -0.32 2.53 5.19 -1.98 0.30 116.42 124.57 2kgj h ASP 62 Ca -0.51 0.00 -0.08 0.00 -0.62 0.00 0.00 57.03 55.83 2kgj h ASP 62 Cb 1.26 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.75 2kgj h ASP 62 CO 0.62 0.00 -0.06 -0.08 -3.12 0.00 0.00 179.24 176.60 2kgj h GLU 63 N 0.00 0.71 0.00 3.56 4.81 -1.99 -0.81 114.58 120.87 2kgj h GLU 63 Ca 0.23 -0.20 -0.14 0.00 -0.13 0.00 0.00 59.36 59.12 2kgj h GLU 63 Cb 0.94 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 30.22 2kgj h GLU 63 CO -0.00 0.77 -0.89 -0.07 -0.73 0.00 0.00 179.01 178.09 2kgj h LEU 64 N 0.66 0.00 -0.69 1.64 4.07 -1.31 -3.16 115.31 116.52 2kgj h LEU 64 Ca 0.12 0.00 -0.11 0.00 0.08 0.00 0.00 57.88 57.98 2kgj h LEU 64 Cb 0.49 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.22 2kgj h LEU 64 CO 0.03 0.58 -0.51 0.11 -1.08 0.00 0.00 178.44 177.57 2kgj h LYS 65 N 0.00 0.00 -0.00 1.13 1.57 -1.10 -2.63 116.57 115.54 2kgj h LYS 65 Ca -0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 2kgj h LYS 65 Cb 1.50 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.81 2kgj h LYS 65 CO 0.07 0.51 -0.13 0.27 -0.57 0.00 0.00 179.45 179.60 2kgj n ASN 66 N -3.55 0.42 0.20 0.86 0.23 -0.34 -3.80 115.26 109.27 2kgj n ASN 66 Ca -0.00 -0.42 0.04 0.00 -0.53 0.00 0.00 54.58 53.67 2kgj n ASN 66 Cb 0.60 -0.09 0.40 0.00 -2.08 0.00 0.00 39.78 38.61 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 3.49 1.27 0.00 -2.53 0.00 -1.43 -3.47 119.26 116.60 2kgj h ALA 67 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.59 2kgj h ALA 67 Cb 0.38 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.12 2kgj h ALA 67 CO 0.00 0.43 0.00 0.41 0.00 0.00 0.00 179.25 180.09 2kgj n GLY 68 N -0.33 0.67 3.42 0.00 0.00 -1.25 -4.91 105.19 102.79 2kgj n GLY 68 Ca -0.02 -0.71 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 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 4.99 -0.14 0.99 1.43 -1.26 -4.93 118.68 119.76 2kgj s LEU 69 Ca 0.00 -0.99 -0.15 0.00 -1.03 0.00 0.00 54.13 51.96 2kgj s LEU 69 Cb 0.00 -2.10 -0.05 0.00 0.03 0.00 0.00 46.19 44.07 2kgj s LEU 69 CO 0.00 -0.44 -0.30 1.17 0.23 0.00 0.00 176.35 177.01 2kgj n LYS 70 N 5.09 0.45 -4.12 1.70 3.00 -1.26 -5.01 118.16 118.02 2kgj n LYS 70 Ca -0.11 0.18 -0.29 0.00 -0.00 0.00 0.00 58.31 58.09 2kgj n LYS 70 Cb 0.46 -1.30 -0.07 0.00 0.00 0.00 0.00 35.03 34.12 2kgj n LYS 70 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 2kgj s GLU 71 N -2.77 2.67 0.30 1.64 2.02 -1.26 -5.03 118.70 116.27 2kgj s GLU 71 Ca -0.25 -0.87 -0.29 0.00 0.02 0.00 0.00 54.97 53.58 2kgj s GLU 71 Cb 0.03 -2.57 -0.10 0.00 0.10 0.00 0.00 34.13 31.60 2kgj s GLU 71 CO 0.37 0.52 1.35 0.21 0.02 0.00 0.00 175.26 177.72 2kgj s LYS 72 N -2.63 4.32 0.00 1.61 2.20 -1.26 -3.20 119.74 120.78 2kgj s LYS 72 Ca 0.28 2.24 0.00 0.00 -0.36 0.00 0.00 55.97 58.13 2kgj s LYS 72 Cb -0.11 -3.08 0.00 0.00 -1.51 0.00 0.00 37.83 33.13 2kgj s LYS 72 CO 0.20 -0.27 0.00 0.41 -0.36 0.00 0.00 175.35 175.33 2kgj n GLY 73 N 1.25 0.60 3.57 5.54 0.00 -1.25 -5.06 105.19 109.84 2kgj n GLY 73 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.60 3.68 0.21 1.61 0.74 -1.19 -5.00 119.66 119.11 2kgj s GLN 74 Ca 0.00 0.03 -0.04 0.00 0.05 0.00 0.00 55.36 55.40 2kgj s GLN 74 Cb 0.00 -3.80 -0.03 0.00 1.10 0.00 0.00 33.01 30.28 2kgj s GLN 74 CO 0.00 -0.71 0.22 -0.48 -0.55 0.00 0.00 175.29 173.77 2kgj s LEU 75 N 2.65 0.94 -0.12 3.68 2.34 -1.26 -2.63 118.68 124.27 2kgj s LEU 75 Ca 0.24 -1.27 -0.00 0.00 0.06 0.00 0.00 54.13 53.15 2kgj s LEU 75 Cb -0.15 0.75 0.00 0.00 -0.56 0.00 0.00 46.19 46.23 2kgj s LEU 75 CO 0.14 -0.92 0.10 -0.24 -1.06 0.00 0.00 176.35 174.37 2kgj n SER 76 N -0.31 -2.18 -4.45 1.48 2.88 -1.22 -5.03 113.62 104.80 2kgj n SER 76 Ca 0.01 -0.05 -0.44 0.00 -1.33 0.00 0.00 58.87 57.06 2kgj n SER 76 Cb 0.65 -0.92 -0.06 0.00 -0.75 0.00 0.00 64.21 63.13 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 -3.08 1.70 -0.39 0.46 0.00 -1.15 -4.98 107.32 99.88 2kgj s GLY 77 Ca 0.02 -1.75 -0.21 0.00 0.00 0.00 0.00 44.72 42.78 2kgj s GLY 77 CO 0.07 1.60 0.67 0.14 0.00 0.00 0.00 173.10 175.57 2kgj s VAL 78 N 2.89 4.83 -0.33 1.40 1.01 -1.26 -1.80 120.40 127.14 2kgj s VAL 78 Ca 0.17 0.48 -0.11 0.00 0.00 0.00 0.00 61.98 62.52 2kgj s VAL 78 Cb -0.19 -4.15 -0.00 0.00 0.00 0.00 0.00 36.38 32.04 2kgj s VAL 78 CO 0.12 -0.44 0.19 -0.63 0.00 0.00 0.00 175.10 174.34 2kgj s ILE 79 N 2.83 4.77 -0.29 2.22 -1.09 0.49 -4.94 121.20 125.20 2kgj s ILE 79 Ca 0.25 -0.48 -0.29 0.00 -2.23 0.00 0.00 60.65 57.91 2kgj s ILE 79 Cb -0.14 -3.50 -0.01 0.00 -1.58 0.00 0.00 42.46 37.23 2kgj s ILE 79 CO 0.17 -0.03 1.52 -0.75 -1.23 0.00 0.00 174.94 174.62 2kgj s LYS 80 N 1.63 3.73 0.30 2.79 2.36 -1.26 -1.04 119.74 128.24 2kgj s LYS 80 Ca 0.04 1.39 0.11 0.00 -2.55 0.00 0.00 55.97 54.97 2kgj s LYS 80 Cb -0.18 -4.01 -0.05 0.00 -1.05 0.00 0.00 37.83 32.54 2kgj s LYS 80 CO 0.07 -1.37 -0.14 0.45 1.55 0.00 0.00 175.35 175.91 2kgj s SER 81 N 4.04 3.75 0.47 1.43 0.15 0.58 -4.98 113.70 119.14 2kgj s SER 81 Ca 0.67 -1.03 0.22 0.00 0.70 0.00 0.00 55.95 56.51 2kgj s SER 81 Cb -0.20 -0.38 1.19 0.00 -1.71 0.00 0.00 66.02 64.92 2kgj s SER 81 CO 0.29 -0.04 1.99 0.28 1.20 0.00 0.00 173.24 176.96 2kgj h SER 82 N 2.15 0.00 0.20 5.45 0.02 -2.02 -2.53 113.55 116.82 2kgj h SER 82 Ca -0.41 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 2kgj h SER 82 Cb 1.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.80 2kgj h SER 82 CO 0.63 0.19 -0.37 1.33 -1.14 0.00 0.00 176.83 177.47 2kgj n VAL 83 N -3.79 0.00 0.00 2.27 0.24 -1.26 -5.04 118.33 110.75 2kgj n VAL 83 Ca -0.02 -0.14 0.00 0.00 -2.04 0.00 0.00 64.34 62.15 2kgj n VAL 83 Cb 0.29 0.59 0.00 0.00 -1.47 0.00 0.00 33.84 33.26 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 1.38 0.39 2.95 7.63 0.00 -0.95 -4.96 105.19 111.64 2kgj n GLY 84 Ca 0.10 -0.82 -0.19 0.00 0.00 0.00 0.00 46.02 45.12 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 0.00 0.74 -0.13 1.61 0.08 -1.21 -0.31 117.98 118.76 2kgj s PHE 85 Ca 0.00 -0.17 -0.04 0.00 0.12 0.00 0.00 56.93 56.84 2kgj s PHE 85 Cb 0.00 -0.56 -0.03 0.00 -0.57 0.00 0.00 43.02 41.86 2kgj s PHE 85 CO 0.00 -0.10 0.02 -1.17 -0.10 0.00 0.00 175.22 173.87 2kgj s LEU 86 N 0.31 3.62 -0.27 -0.37 2.96 -0.21 -0.37 118.68 124.35 2kgj s LEU 86 Ca -0.04 0.09 -0.08 0.00 -0.22 0.00 0.00 54.13 53.88 2kgj s LEU 86 Cb -0.08 -1.86 -0.02 0.00 0.50 0.00 0.00 46.19 44.72 2kgj s LEU 86 CO 0.00 0.28 0.09 -0.63 -1.32 0.00 0.00 176.35 174.78 2kgj s ILE 87 N -0.31 4.38 -0.13 6.68 -1.09 0.85 -0.38 121.20 131.21 2kgj s ILE 87 Ca 0.07 -0.26 -0.05 0.00 -2.23 0.00 0.00 60.65 58.18 2kgj s ILE 87 Cb -0.12 -3.11 -0.04 0.00 -1.58 0.00 0.00 42.46 37.61 2kgj s ILE 87 CO 0.02 0.25 0.06 0.54 -1.23 0.00 0.00 174.94 174.59 2kgj s VAL 88 N 1.61 4.82 -0.07 2.92 0.11 -0.75 -1.31 120.40 127.74 2kgj s VAL 88 Ca 0.06 -0.04 -0.02 0.00 -2.93 0.00 0.00 61.98 59.05 2kgj s VAL 88 Cb -0.16 -3.10 0.03 0.00 -1.53 0.00 0.00 36.38 31.63 2kgj s VAL 88 CO 0.04 0.57 0.03 -0.60 -3.33 0.00 0.00 175.10 171.81 2kgj s ARG 89 N -0.55 0.27 -0.47 1.54 3.00 0.19 -2.92 118.95 120.01 2kgj s ARG 89 Ca 0.11 0.20 -0.29 0.00 -1.00 0.00 0.00 55.73 54.75 2kgj s ARG 89 Cb -0.12 -0.85 0.02 0.00 0.00 0.00 0.00 34.95 34.00 2kgj s ARG 89 CO 0.02 -0.35 1.29 -0.51 0.00 0.00 0.00 175.30 175.75 2kgj s LEU 90 N 2.07 3.56 -0.12 -0.88 1.43 -1.08 -0.61 118.68 123.05 2kgj s LEU 90 Ca 0.05 0.54 -0.17 0.00 -1.03 0.00 0.00 54.13 53.52 2kgj s LEU 90 Cb -0.12 -3.45 -0.15 0.00 0.03 0.00 0.00 46.19 42.50 2kgj s LEU 90 CO -0.05 -1.41 0.47 -0.78 0.23 0.00 0.00 176.35 174.82 2kgj h ASP 91 N 10.08 -0.01 -5.13 2.29 3.58 -1.74 -3.33 116.42 122.16 2kgj h ASP 91 Ca -0.25 -0.57 -0.00 0.00 0.42 0.00 0.00 57.03 56.63 2kgj h ASP 91 Cb 1.08 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 42.06 2kgj h ASP 91 CO 1.13 0.77 0.04 -0.62 -2.88 0.00 0.00 179.24 177.67 2kgj s ASP 92 N -5.91 -0.16 -0.04 2.28 -1.08 -1.24 -4.73 116.67 105.78 2kgj s ASP 92 Ca -0.11 -0.79 0.01 0.00 -0.52 0.00 0.00 52.55 51.13 2kgj s ASP 92 Cb -0.02 0.65 0.02 0.00 -1.46 0.00 0.00 42.92 42.12 2kgj s ASP 92 CO 0.41 -1.24 -0.03 -0.63 0.52 0.00 0.00 175.17 174.20 2kgj s ILE 93 N -3.96 0.42 -0.19 4.11 -1.09 -1.26 -2.12 121.20 117.10 2kgj s ILE 93 Ca 0.17 -0.04 0.01 0.00 -2.23 0.00 0.00 60.65 58.56 2kgj s ILE 93 Cb -0.03 -0.48 0.02 0.00 -1.58 0.00 0.00 42.46 40.40 2kgj s ILE 93 CO 0.08 0.21 -0.17 -1.10 -1.23 0.00 0.00 174.94 172.72 2kgj s GLN 94 N 1.04 2.92 -1.29 2.79 -0.21 0.30 -5.04 119.66 120.18 2kgj s GLN 94 Ca -0.09 -0.88 -0.14 0.00 0.02 0.00 0.00 55.36 54.27 2kgj s GLN 94 Cb -0.14 -2.65 0.12 0.00 1.00 0.00 0.00 33.01 31.34 2kgj s GLN 94 CO -0.01 -0.26 1.75 0.00 -2.12 0.00 0.00 175.29 174.66 2kgj n ALA 95 N 4.61 4.43 -1.75 6.09 0.00 -1.26 -0.37 120.51 132.25 2kgj n ALA 95 Ca -0.20 -4.10 -0.42 0.00 0.00 0.00 0.00 53.44 48.73 2kgj n ALA 95 Cb 0.49 -3.26 -0.01 0.00 0.00 0.00 0.00 19.45 16.67 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 6.00 2.45 -1.08 0.00 0.00 -1.26 -4.57 120.51 122.05 2kgj n ALA 96 Ca 0.43 0.36 0.00 0.00 0.00 0.00 0.00 53.44 54.24 2kgj n ALA 96 Cb 0.41 -2.44 0.00 0.00 0.00 0.00 0.00 19.45 17.42 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 1.60 -1.18 0.00 0.00 -0.00 -1.26 -4.16 115.22 110.22 2kgj n HIS 97 Ca 0.06 0.71 0.00 0.00 0.46 0.00 0.00 57.72 58.95 2kgj n HIS 97 Cb 0.37 -2.43 0.00 0.00 -0.12 0.00 0.00 29.99 27.82 2kgj n HIS 97 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2kgj n HIS 98 N 0.45 -0.34 0.00 1.57 8.25 -1.26 -4.92 115.22 118.97 2kgj n HIS 98 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2kgj n HIS 98 Cb 0.00 0.24 0.00 0.00 1.12 0.00 0.00 29.99 31.35 2kgj n HIS 98 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kgj n HIS 99 N -1.98 -0.35 -0.01 4.41 -0.00 -1.26 -4.98 115.22 111.06 2kgj n HIS 99 Ca 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 57.72 57.75 2kgj n HIS 99 Cb 0.00 0.07 -0.06 0.00 -0.00 0.00 0.00 29.99 30.00 2kgj n HIS 99 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgj n HIS 100 N -1.41 0.00 -0.20 1.57 -0.00 -1.26 -4.46 115.22 109.47 2kgj n HIS 100 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.64 2kgj n HIS 100 Cb 0.00 -0.19 0.05 0.00 -0.00 0.00 0.00 29.99 29.85 2kgj n HIS 100 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kgj h HIS 101 N 0.00 1.13 0.00 1.57 -0.00 -1.98 -3.52 115.15 112.34 2kgj h HIS 101 Ca -0.01 -0.19 0.00 0.00 -0.00 0.00 0.00 60.37 60.17 2kgj h HIS 101 Cb 0.43 -0.30 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 2kgj h HIS 101 CO 0.00 1.00 0.00 1.58 -0.00 0.00 0.00 177.93 180.51